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 3kx6_1_B DATA FIRST_RESID 2 DATA SEQUENCE QVKLSQERAK ELAENASFIA SPGKGILAAD ESTGTIQKRF DNVGVENTEK DATA SEQUENCE NRAEYRSILF TTKGLGKYIS GCILFEETLF QQAPNGQNMV DLLRAEGILP DATA SEQUENCE GIKVDKGLVT IPNTDEEVST TGLDGLAERC QKYYNAGARF AKWRAVLSID DATA SEQUENCE VKKNKPSNLS ILETAHTLAR YAAICQENGL VPIVEPEILA DGDHSIEVCA DATA SEQUENCE EVTERVLAAV FKALNDHKVL LEGALLKPNM VTQGVDCKDK PAPQTVGFLT DATA SEQUENCE SRALRRTVPP ALPGVMFLSG GQSESMATRH LNEINKCNKH PWSLSFSYGR DATA SEQUENCE ALQSSVLKTW NGSMSNAAAA QDVLMKLAQQ NSEASLGSLK XXXXXXXXXX DATA SEQUENCE XXXXYIY 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 2 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 2 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 3 V N 0.411 120.302 119.914 -0.039 0.000 2.725 3 V HA 0.272 4.392 4.120 -0.000 0.000 0.247 3 V C 1.494 177.565 176.094 -0.038 0.000 1.058 3 V CA 2.193 64.470 62.300 -0.038 0.000 1.080 3 V CB 0.236 32.040 31.823 -0.032 0.000 0.713 3 V HN 1.129 nan 8.190 nan 0.000 0.465 4 K N 0.628 121.007 120.400 -0.034 0.000 2.234 4 K HA 0.517 4.837 4.320 -0.000 0.000 0.282 4 K C -0.595 175.984 176.600 -0.035 0.000 1.039 4 K CA -0.582 55.685 56.287 -0.032 0.000 0.928 4 K CB 0.657 33.141 32.500 -0.026 0.000 1.039 4 K HN 0.173 nan 8.250 nan 0.000 0.470 5 L N 3.263 124.465 121.223 -0.035 0.000 2.500 5 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 5 L C 0.866 177.719 176.870 -0.029 0.000 1.149 5 L CA 0.387 55.205 54.840 -0.036 0.000 0.897 5 L CB 0.073 42.111 42.059 -0.035 0.000 1.178 5 L HN 0.843 nan 8.230 nan 0.000 0.473 6 S N 3.729 119.411 115.700 -0.029 0.000 2.614 6 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 6 S C 0.873 175.463 174.600 -0.018 0.000 1.303 6 S CA -0.633 57.553 58.200 -0.023 0.000 1.000 6 S CB 0.922 64.107 63.200 -0.024 0.000 0.935 6 S HN 0.663 nan 8.310 nan 0.000 0.551 7 Q N 0.692 120.484 119.800 -0.013 0.000 2.096 7 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 7 Q C 1.993 177.988 176.000 -0.007 0.000 0.982 7 Q CA 2.096 57.894 55.803 -0.008 0.000 0.850 7 Q CB -0.671 28.063 28.738 -0.006 0.000 0.901 7 Q HN 0.948 nan 8.270 nan 0.000 0.422 8 E N 0.904 121.098 120.200 -0.009 0.000 2.106 8 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 8 E C 1.868 178.465 176.600 -0.006 0.000 0.984 8 E CA 1.162 57.558 56.400 -0.006 0.000 0.806 8 E CB 0.021 29.717 29.700 -0.007 0.000 0.750 8 E HN 0.221 nan 8.360 nan 0.000 0.458 9 R N -0.413 120.078 120.500 -0.015 0.000 2.119 9 R HA 0.123 4.463 4.340 -0.000 0.000 0.222 9 R C 2.292 178.585 176.300 -0.012 0.000 1.088 9 R CA 0.828 56.916 56.100 -0.020 0.000 0.984 9 R CB -0.214 30.060 30.300 -0.043 0.000 0.884 9 R HN 0.212 nan 8.270 nan 0.000 0.447 10 A N 1.679 124.492 122.820 -0.011 0.000 1.877 10 A HA -0.225 4.094 4.320 -0.000 0.000 0.216 10 A C 2.046 179.633 177.584 0.004 0.000 1.186 10 A CA 1.544 53.577 52.037 -0.006 0.000 0.620 10 A CB -0.374 18.622 19.000 -0.006 0.000 0.822 10 A HN 0.214 nan 8.150 nan 0.000 0.443 11 K N -0.145 120.258 120.400 0.005 0.000 2.063 11 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 11 K C 2.093 178.703 176.600 0.016 0.000 1.048 11 K CA 1.864 58.157 56.287 0.010 0.000 0.928 11 K CB -0.214 32.291 32.500 0.007 0.000 0.713 11 K HN 0.638 nan 8.250 nan 0.000 0.442 12 E N 0.562 120.773 120.200 0.019 0.000 2.058 12 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 12 E C 2.090 178.714 176.600 0.041 0.000 0.997 12 E CA 1.324 57.744 56.400 0.033 0.000 0.801 12 E CB -0.094 29.636 29.700 0.049 0.000 0.746 12 E HN 0.357 nan 8.360 nan 0.000 0.450 13 L N 0.480 121.724 121.223 0.036 0.000 2.017 13 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 13 L C 2.745 179.635 176.870 0.034 0.000 1.073 13 L CA 1.263 56.126 54.840 0.038 0.000 0.745 13 L CB -0.526 41.544 42.059 0.019 0.000 0.894 13 L HN 0.212 nan 8.230 nan 0.000 0.432 14 A N -0.178 122.658 122.820 0.026 0.000 1.902 14 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 14 A C 2.192 179.797 177.584 0.036 0.000 1.181 14 A CA 1.692 53.745 52.037 0.027 0.000 0.623 14 A CB -0.450 18.564 19.000 0.023 0.000 0.818 14 A HN 0.456 nan 8.150 nan 0.000 0.443 15 E N -0.138 120.084 120.200 0.037 0.000 2.077 15 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 15 E C 1.792 178.436 176.600 0.073 0.000 0.989 15 E CA 1.137 57.565 56.400 0.047 0.000 0.800 15 E CB -0.189 29.528 29.700 0.028 0.000 0.746 15 E HN 0.534 nan 8.360 nan 0.000 0.452 16 N N 0.708 119.444 118.700 0.060 0.000 2.142 16 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 16 N C 1.695 177.257 175.510 0.087 0.000 1.023 16 N CA 1.270 54.369 53.050 0.081 0.000 0.852 16 N CB -0.354 38.175 38.487 0.070 0.000 0.998 16 N HN 0.125 nan 8.380 nan 0.000 0.424 17 A N 0.565 123.411 122.820 0.042 0.000 1.877 17 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 17 A C 2.480 180.060 177.584 -0.008 0.000 1.186 17 A CA 1.754 53.789 52.037 -0.004 0.000 0.620 17 A CB -0.736 18.263 19.000 -0.001 0.000 0.822 17 A HN 0.267 nan 8.150 nan 0.000 0.443 18 S N -1.108 114.608 115.700 0.028 0.000 2.382 18 S HA -0.129 4.340 4.470 -0.000 0.000 0.228 18 S C 1.643 176.250 174.600 0.012 0.000 1.027 18 S CA 1.426 59.637 58.200 0.018 0.000 0.991 18 S CB -0.511 62.711 63.200 0.037 0.000 0.823 18 S HN 0.621 nan 8.310 nan 0.000 0.469 19 F N 2.274 122.186 119.950 -0.064 0.000 2.102 19 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 19 F C 1.836 177.566 175.800 -0.116 0.000 1.105 19 F CA 1.198 59.154 58.000 -0.074 0.000 1.239 19 F CB -0.402 38.560 39.000 -0.063 0.000 0.991 19 F HN 0.091 nan 8.300 nan 0.000 0.474 20 I N 0.486 120.988 120.570 -0.115 0.000 2.264 20 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 20 I C 2.313 178.218 176.117 -0.354 0.000 1.111 20 I CA 1.345 62.463 61.300 -0.304 0.000 1.382 20 I CB -0.784 37.000 38.000 -0.360 0.000 1.060 20 I HN 0.248 nan 8.210 nan 0.000 0.418 21 A N 0.044 122.714 122.820 -0.249 0.000 2.276 21 A HA 0.116 4.436 4.320 -0.000 0.000 0.212 21 A C 1.062 178.529 177.584 -0.196 0.000 1.230 21 A CA -0.061 51.854 52.037 -0.204 0.000 0.844 21 A CB -0.481 18.453 19.000 -0.111 0.000 0.860 21 A HN 0.284 nan 8.150 nan 0.000 0.486 22 S N 2.206 117.733 115.700 -0.288 0.000 2.593 22 S HA 0.186 4.656 4.470 -0.000 0.000 0.300 22 S C -2.419 172.082 174.600 -0.164 0.000 1.267 22 S CA -0.356 57.694 58.200 -0.249 0.000 1.065 22 S CB 0.045 63.005 63.200 -0.400 0.000 0.807 22 S HN 0.282 nan 8.310 nan 0.000 0.499 23 P HA 0.137 nan 4.420 nan 0.000 0.261 23 P C 0.933 178.216 177.300 -0.028 0.000 1.183 23 P CA 1.046 64.122 63.100 -0.041 0.000 0.761 23 P CB 0.102 31.793 31.700 -0.014 0.000 0.785 24 G N 1.772 110.578 108.800 0.011 0.000 2.157 24 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 24 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 24 G C 0.007 174.963 174.900 0.092 0.000 0.979 24 G CA -0.172 44.972 45.100 0.072 0.000 0.650 24 G HN 0.540 nan 8.290 nan 0.000 0.529 25 K N -0.321 120.059 120.400 -0.033 0.000 2.328 25 K HA 0.709 5.029 4.320 -0.000 0.000 0.246 25 K C 0.351 176.716 176.600 -0.391 0.000 0.955 25 K CA -0.293 55.928 56.287 -0.111 0.000 0.817 25 K CB 2.260 34.627 32.500 -0.222 0.000 1.208 25 K HN 0.384 nan 8.250 nan 0.000 0.432 26 G N 0.884 109.263 108.800 -0.702 0.000 2.975 26 G HA2 0.623 4.583 3.960 -0.000 0.000 0.291 26 G HA3 0.623 4.583 3.960 -0.000 0.000 0.291 26 G C -1.296 173.104 174.900 -0.832 0.000 1.334 26 G CA -0.764 43.445 45.100 -1.485 0.000 0.843 26 G HN 0.425 nan 8.290 nan 0.000 0.548 27 I N 0.435 120.575 120.570 -0.716 0.000 2.404 27 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 27 I C -0.821 175.342 176.117 0.077 0.000 0.992 27 I CA -0.730 60.452 61.300 -0.197 0.000 1.149 27 I CB 2.040 39.955 38.000 -0.142 0.000 1.315 27 I HN 0.260 nan 8.210 nan 0.000 0.446 28 L N 7.018 128.340 121.223 0.165 0.000 2.260 28 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 28 L C 0.190 177.191 176.870 0.218 0.000 1.057 28 L CA -0.048 54.935 54.840 0.238 0.000 0.811 28 L CB 0.850 43.049 42.059 0.234 0.000 1.184 28 L HN 0.673 nan 8.230 nan 0.000 0.429 29 A N 5.063 128.020 122.820 0.228 0.000 2.506 29 A HA 0.660 4.980 4.320 -0.000 0.000 0.320 29 A C 0.625 178.317 177.584 0.180 0.000 1.424 29 A CA 0.130 52.285 52.037 0.196 0.000 1.044 29 A CB -0.101 19.013 19.000 0.191 0.000 1.140 29 A HN 1.043 nan 8.150 nan 0.000 0.538 30 A N 2.841 125.771 122.820 0.183 0.000 2.708 30 A HA 0.344 4.664 4.320 -0.000 0.000 0.293 30 A C 0.524 178.199 177.584 0.153 0.000 1.303 30 A CA 0.183 52.334 52.037 0.189 0.000 0.949 30 A CB -0.122 19.054 19.000 0.294 0.000 1.121 30 A HN 0.728 nan 8.150 nan 0.000 0.542 31 D N -0.374 120.096 120.400 0.116 0.000 2.491 31 D HA 0.090 4.730 4.640 -0.000 0.000 0.228 31 D C -0.578 175.737 176.300 0.024 0.000 1.183 31 D CA -0.185 53.886 54.000 0.117 0.000 0.827 31 D CB -0.073 40.791 40.800 0.107 0.000 0.989 31 D HN 0.306 nan 8.370 nan 0.000 0.494 32 E N 1.196 121.364 120.200 -0.054 0.000 2.417 32 E HA 0.120 4.470 4.350 -0.000 0.000 0.261 32 E C 0.700 176.998 176.600 -0.503 0.000 1.000 32 E CA -0.113 56.167 56.400 -0.200 0.000 0.919 32 E CB 0.734 30.332 29.700 -0.171 0.000 0.955 32 E HN 0.297 nan 8.360 nan 0.000 0.455 33 S N 1.952 117.231 115.700 -0.701 0.000 2.606 33 S HA 0.027 4.496 4.470 -0.000 0.000 0.257 33 S C 1.115 175.262 174.600 -0.754 0.000 1.327 33 S CA -0.193 57.240 58.200 -1.278 0.000 0.984 33 S CB 0.872 63.627 63.200 -0.742 0.000 0.941 33 S HN 0.516 nan 8.310 nan 0.000 0.576 34 T N 1.542 115.724 114.554 -0.619 0.000 2.635 34 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 34 T C 2.009 176.580 174.700 -0.214 0.000 1.040 34 T CA 1.893 63.833 62.100 -0.267 0.000 1.156 34 T CB -1.308 67.508 68.868 -0.086 0.000 0.863 34 T HN 0.884 nan 8.240 nan 0.000 0.430 35 G N 0.557 109.245 108.800 -0.187 0.000 2.422 35 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 35 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 35 G C 1.677 176.484 174.900 -0.155 0.000 1.140 35 G CA 1.323 46.342 45.100 -0.136 0.000 0.775 35 G HN 0.471 nan 8.290 nan 0.000 0.545 36 T N 0.951 115.382 114.554 -0.206 0.000 2.809 36 T HA -0.034 4.316 4.350 -0.000 0.000 0.260 36 T C 2.267 176.839 174.700 -0.212 0.000 1.039 36 T CA 0.748 62.738 62.100 -0.183 0.000 1.141 36 T CB -0.094 68.663 68.868 -0.185 0.000 0.869 36 T HN 0.144 nan 8.240 nan 0.000 0.437 37 I N 1.497 121.885 120.570 -0.303 0.000 2.335 37 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 37 I C 2.501 178.346 176.117 -0.454 0.000 1.129 37 I CA 1.271 62.295 61.300 -0.459 0.000 1.402 37 I CB -0.365 37.280 38.000 -0.592 0.000 1.069 37 I HN 0.147 nan 8.210 nan 0.000 0.424 38 Q N 1.195 120.836 119.800 -0.265 0.000 2.062 38 Q HA -0.304 4.036 4.340 -0.000 0.000 0.209 38 Q C 2.340 178.309 176.000 -0.051 0.000 0.996 38 Q CA 3.443 59.178 55.803 -0.113 0.000 0.859 38 Q CB -0.485 28.208 28.738 -0.074 0.000 0.920 38 Q HN 0.502 nan 8.270 nan 0.000 0.415 39 K N 0.452 120.807 120.400 -0.074 0.000 2.057 39 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 39 K C 2.003 178.595 176.600 -0.014 0.000 1.050 39 K CA 1.508 57.773 56.287 -0.038 0.000 0.935 39 K CB -0.658 31.812 32.500 -0.049 0.000 0.715 39 K HN 0.245 nan 8.250 nan 0.000 0.439 40 R N -0.573 119.899 120.500 -0.047 0.000 2.081 40 R HA 0.039 4.379 4.340 -0.000 0.000 0.235 40 R C 2.130 178.526 176.300 0.161 0.000 1.131 40 R CA 1.201 57.306 56.100 0.008 0.000 0.960 40 R CB -0.762 29.505 30.300 -0.054 0.000 0.856 40 R HN 0.477 nan 8.270 nan 0.000 0.436 41 F N 1.952 121.867 119.950 -0.058 0.000 2.186 41 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 41 F C 1.938 177.708 175.800 -0.050 0.000 1.090 41 F CA 0.513 58.485 58.000 -0.047 0.000 1.307 41 F CB -0.796 38.192 39.000 -0.020 0.000 1.019 41 F HN -0.013 nan 8.300 nan 0.000 0.489 42 D N 0.090 120.574 120.400 0.140 0.000 2.123 42 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 42 D C 1.859 178.174 176.300 0.025 0.000 0.992 42 D CA 0.995 55.027 54.000 0.055 0.000 0.833 42 D CB -0.470 40.348 40.800 0.029 0.000 0.954 42 D HN 0.193 nan 8.370 nan 0.000 0.455 43 N N 0.231 118.949 118.700 0.031 0.000 2.272 43 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 43 N C 1.628 177.134 175.510 -0.008 0.000 1.014 43 N CA 0.802 53.858 53.050 0.010 0.000 0.870 43 N CB 0.167 38.663 38.487 0.016 0.000 0.975 43 N HN 0.269 nan 8.380 nan 0.000 0.433 44 V N -4.512 115.393 119.914 -0.015 0.000 3.176 44 V HA 0.548 4.668 4.120 -0.000 0.000 0.332 44 V C 0.956 176.973 176.094 -0.127 0.000 1.414 44 V CA 0.002 62.258 62.300 -0.072 0.000 1.133 44 V CB -0.024 31.751 31.823 -0.080 0.000 1.088 44 V HN 0.144 nan 8.190 nan 0.000 0.473 45 G N 0.624 109.371 108.800 -0.088 0.000 2.273 45 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.280 45 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.280 45 G C -0.094 174.712 174.900 -0.157 0.000 1.047 45 G CA 0.393 45.432 45.100 -0.102 0.000 0.869 45 G HN 0.927 nan 8.290 nan 0.000 0.502 46 V N -0.317 119.495 119.914 -0.170 0.000 2.513 46 V HA 0.546 4.666 4.120 -0.000 0.000 0.299 46 V C 0.498 176.543 176.094 -0.081 0.000 1.035 46 V CA -1.021 61.117 62.300 -0.270 0.000 0.889 46 V CB 1.899 33.350 31.823 -0.621 0.000 0.988 46 V HN 0.429 nan 8.190 nan 0.000 0.440 47 E N 3.242 123.407 120.200 -0.059 0.000 2.360 47 E HA 0.057 4.407 4.350 -0.000 0.000 0.269 47 E C 0.142 176.853 176.600 0.186 0.000 1.022 47 E CA 0.130 56.558 56.400 0.047 0.000 0.887 47 E CB 0.404 30.115 29.700 0.018 0.000 0.990 47 E HN 0.591 nan 8.360 nan 0.000 0.426 48 N N 3.181 122.018 118.700 0.229 0.000 2.968 48 N HA 0.066 4.806 4.740 -0.000 0.000 0.271 48 N C -1.397 174.223 175.510 0.183 0.000 1.174 48 N CA -0.102 53.121 53.050 0.290 0.000 1.096 48 N CB -0.136 38.440 38.487 0.148 0.000 1.403 48 N HN 0.471 nan 8.380 nan 0.000 0.522 49 T N -1.678 113.001 114.554 0.208 0.000 2.950 49 T HA 0.281 4.631 4.350 -0.000 0.000 0.288 49 T C 1.011 175.814 174.700 0.170 0.000 1.035 49 T CA -0.795 61.394 62.100 0.148 0.000 1.028 49 T CB 1.741 70.679 68.868 0.118 0.000 1.109 49 T HN 0.352 nan 8.240 nan 0.000 0.514 50 E N 0.680 120.958 120.200 0.130 0.000 2.118 50 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 50 E C 2.429 179.115 176.600 0.143 0.000 0.992 50 E CA 1.641 58.121 56.400 0.132 0.000 0.804 50 E CB -0.469 29.295 29.700 0.107 0.000 0.741 50 E HN 0.784 nan 8.360 nan 0.000 0.458 51 K N 1.021 121.497 120.400 0.127 0.000 2.057 51 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 51 K C 1.754 178.453 176.600 0.164 0.000 1.049 51 K CA 1.737 58.098 56.287 0.122 0.000 0.931 51 K CB -1.092 31.466 32.500 0.096 0.000 0.714 51 K HN 0.141 nan 8.250 nan 0.000 0.440 52 N N 0.096 118.921 118.700 0.210 0.000 2.166 52 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 52 N C 1.997 177.753 175.510 0.411 0.000 1.019 52 N CA 1.228 54.453 53.050 0.292 0.000 0.856 52 N CB -0.165 38.468 38.487 0.242 0.000 0.993 52 N HN 0.528 nan 8.380 nan 0.000 0.426 53 R N 0.615 121.372 120.500 0.428 0.000 2.073 53 R HA 0.030 4.370 4.340 -0.000 0.000 0.234 53 R C 2.204 178.624 176.300 0.200 0.000 1.134 53 R CA 1.299 57.621 56.100 0.370 0.000 0.952 53 R CB -0.390 30.036 30.300 0.211 0.000 0.850 53 R HN 0.174 nan 8.270 nan 0.000 0.433 54 A N 1.354 124.260 122.820 0.143 0.000 1.883 54 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 54 A C 2.090 179.676 177.584 0.005 0.000 1.186 54 A CA 1.732 53.811 52.037 0.069 0.000 0.624 54 A CB -0.571 18.478 19.000 0.081 0.000 0.822 54 A HN 0.460 nan 8.150 nan 0.000 0.444 55 E N -1.565 118.664 120.200 0.049 0.000 2.038 55 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 55 E C 1.934 178.414 176.600 -0.200 0.000 1.000 55 E CA 1.755 58.153 56.400 -0.003 0.000 0.803 55 E CB -0.404 29.379 29.700 0.138 0.000 0.750 55 E HN 0.684 nan 8.360 nan 0.000 0.448 56 Y N 1.110 121.168 120.300 -0.404 0.000 2.145 56 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 56 Y C 2.323 177.895 175.900 -0.547 0.000 1.145 56 Y CA 2.074 59.711 58.100 -0.771 0.000 1.148 56 Y CB -0.299 37.778 38.460 -0.637 0.000 0.981 56 Y HN -0.058 nan 8.280 nan 0.000 0.507 57 R N 0.442 120.566 120.500 -0.627 0.000 2.096 57 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 57 R C 2.807 178.482 176.300 -1.042 0.000 1.127 57 R CA 1.538 57.041 56.100 -0.993 0.000 0.968 57 R CB -0.808 29.122 30.300 -0.617 0.000 0.861 57 R HN 0.568 nan 8.270 nan 0.000 0.440 58 S N 0.100 115.497 115.700 -0.505 0.000 2.382 58 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 58 S C 2.000 176.424 174.600 -0.294 0.000 1.027 58 S CA 1.216 59.246 58.200 -0.283 0.000 0.991 58 S CB -0.460 62.668 63.200 -0.120 0.000 0.823 58 S HN 0.252 nan 8.310 nan 0.000 0.469 59 I N 1.643 121.979 120.570 -0.390 0.000 2.226 59 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 59 I C 2.482 178.406 176.117 -0.322 0.000 1.100 59 I CA 1.166 62.273 61.300 -0.322 0.000 1.374 59 I CB -0.471 37.290 38.000 -0.398 0.000 1.057 59 I HN 0.278 nan 8.210 nan 0.000 0.413 60 L N -0.255 120.639 121.223 -0.549 0.000 2.012 60 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 60 L C 2.271 179.106 176.870 -0.058 0.000 1.073 60 L CA 1.455 56.062 54.840 -0.389 0.000 0.748 60 L CB -0.706 40.970 42.059 -0.638 0.000 0.891 60 L HN 0.194 nan 8.230 nan 0.000 0.431 61 F N -0.344 119.528 119.950 -0.130 0.000 2.780 61 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 61 F C 2.186 177.956 175.800 -0.050 0.000 1.146 61 F CA 0.637 58.592 58.000 -0.074 0.000 1.428 61 F CB -1.378 37.579 39.000 -0.072 0.000 1.115 61 F HN 0.146 nan 8.300 nan 0.000 0.583 62 T N -4.122 110.483 114.554 0.084 0.000 3.176 62 T HA 0.113 4.463 4.350 -0.000 0.000 0.263 62 T C 0.583 175.302 174.700 0.032 0.000 1.021 62 T CA -0.137 61.991 62.100 0.046 0.000 0.905 62 T CB -0.805 68.072 68.868 0.015 0.000 1.057 62 T HN -0.101 nan 8.240 nan 0.000 0.558 63 T N 3.676 118.255 114.554 0.043 0.000 2.761 63 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 63 T C 0.594 175.324 174.700 0.051 0.000 0.931 63 T CA -0.274 61.852 62.100 0.044 0.000 1.164 63 T CB 0.193 69.095 68.868 0.056 0.000 0.876 63 T HN 0.713 nan 8.240 nan 0.000 0.534 64 K N 1.983 122.407 120.400 0.041 0.000 2.453 64 K HA 0.442 4.762 4.320 -0.000 0.000 0.280 64 K C 1.465 178.085 176.600 0.034 0.000 1.045 64 K CA 0.042 56.349 56.287 0.033 0.000 1.059 64 K CB -0.908 31.609 32.500 0.027 0.000 0.901 64 K HN 1.276 nan 8.250 nan 0.000 0.475 65 G N 1.162 109.970 108.800 0.014 0.000 2.162 65 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 65 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 65 G C 0.976 175.859 174.900 -0.027 0.000 0.976 65 G CA 0.581 45.669 45.100 -0.020 0.000 0.655 65 G HN 1.264 nan 8.290 nan 0.000 0.533 66 L N 1.306 122.554 121.223 0.041 0.000 2.127 66 L HA 0.195 4.535 4.340 -0.000 0.000 0.211 66 L C 2.623 179.522 176.870 0.049 0.000 1.089 66 L CA 3.151 58.048 54.840 0.096 0.000 0.757 66 L CB -0.718 41.413 42.059 0.119 0.000 0.899 66 L HN 0.395 nan 8.230 nan 0.000 0.434 67 G N -1.306 107.496 108.800 0.005 0.000 2.625 67 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 67 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 67 G C 1.558 176.409 174.900 -0.081 0.000 1.132 67 G CA 0.469 45.566 45.100 -0.006 0.000 0.782 67 G HN 0.435 nan 8.290 nan 0.000 0.538 68 K N -0.824 119.445 120.400 -0.220 0.000 2.217 68 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 68 K C 1.333 177.672 176.600 -0.435 0.000 1.051 68 K CA 0.869 56.910 56.287 -0.411 0.000 0.952 68 K CB -0.026 32.068 32.500 -0.677 0.000 0.736 68 K HN 0.479 nan 8.250 nan 0.000 0.453 69 Y N -0.461 119.870 120.300 0.051 0.000 2.483 69 Y HA 0.238 4.788 4.550 -0.000 0.000 0.258 69 Y C 0.434 176.392 175.900 0.097 0.000 1.083 69 Y CA -0.577 57.579 58.100 0.092 0.000 1.283 69 Y CB 0.844 39.380 38.460 0.127 0.000 1.178 69 Y HN -0.166 nan 8.280 nan 0.000 0.515 70 I N 0.804 121.468 120.570 0.156 0.000 2.389 70 I HA 0.187 4.356 4.170 -0.000 0.000 0.288 70 I C 1.012 177.120 176.117 -0.015 0.000 0.999 70 I CA -0.364 60.987 61.300 0.085 0.000 1.129 70 I CB 1.589 39.676 38.000 0.145 0.000 1.288 70 I HN 0.039 nan 8.210 nan 0.000 0.444 71 S N 3.588 119.214 115.700 -0.124 0.000 2.470 71 S HA 0.295 4.765 4.470 -0.000 0.000 0.222 71 S C 0.797 175.416 174.600 0.032 0.000 1.024 71 S CA 0.067 58.168 58.200 -0.165 0.000 0.931 71 S CB 0.643 63.563 63.200 -0.466 0.000 0.791 71 S HN 0.731 nan 8.310 nan 0.000 0.513 72 G N -0.346 108.444 108.800 -0.017 0.000 2.706 72 G HA2 0.521 4.481 3.960 -0.000 0.000 0.297 72 G HA3 0.521 4.481 3.960 -0.000 0.000 0.297 72 G C -1.759 173.257 174.900 0.194 0.000 1.403 72 G CA -0.601 44.568 45.100 0.115 0.000 0.954 72 G HN 0.382 nan 8.290 nan 0.000 0.500 73 C N 3.123 122.582 119.300 0.265 0.000 2.397 73 C HA 0.695 5.155 4.460 -0.000 0.000 0.325 73 C C -0.055 174.986 174.990 0.083 0.000 1.201 73 C CA -0.837 58.261 59.018 0.133 0.000 1.377 73 C CB -0.738 26.945 27.740 -0.094 0.000 2.038 73 C HN 0.597 nan 8.230 nan 0.000 0.457 74 I N 6.934 127.581 120.570 0.129 0.000 2.371 74 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 74 I C -0.071 176.036 176.117 -0.015 0.000 1.028 74 I CA 0.086 61.372 61.300 -0.023 0.000 1.345 74 I CB 0.616 38.669 38.000 0.089 0.000 1.407 74 I HN 0.461 nan 8.210 nan 0.000 0.501 75 L N 5.514 126.674 121.223 -0.106 0.000 2.330 75 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 75 L C -0.333 176.549 176.870 0.019 0.000 1.013 75 L CA -0.780 54.048 54.840 -0.020 0.000 0.816 75 L CB 1.784 43.781 42.059 -0.103 0.000 1.287 75 L HN 0.398 nan 8.230 nan 0.000 0.435 76 F N 0.950 120.864 119.950 -0.059 0.000 2.382 76 F HA 0.107 4.634 4.527 -0.000 0.000 0.331 76 F C 1.513 177.274 175.800 -0.065 0.000 1.121 76 F CA -0.052 57.912 58.000 -0.060 0.000 1.183 76 F CB 0.885 39.872 39.000 -0.021 0.000 1.207 76 F HN 0.663 nan 8.300 nan 0.000 0.555 77 E N 2.417 122.123 120.200 -0.823 0.000 2.114 77 E HA -0.323 4.027 4.350 -0.000 0.000 0.199 77 E C 1.864 178.360 176.600 -0.173 0.000 1.008 77 E CA 1.917 58.014 56.400 -0.505 0.000 0.810 77 E CB -0.197 29.219 29.700 -0.474 0.000 0.739 77 E HN 0.893 nan 8.360 nan 0.000 0.456 78 E N -0.501 119.550 120.200 -0.249 0.000 2.065 78 E HA -0.228 4.122 4.350 -0.000 0.000 0.201 78 E C 1.914 178.596 176.600 0.138 0.000 1.016 78 E CA 2.285 58.730 56.400 0.075 0.000 0.818 78 E CB -0.132 29.706 29.700 0.230 0.000 0.749 78 E HN 0.266 nan 8.360 nan 0.000 0.453 79 T N 1.523 116.158 114.554 0.136 0.000 2.788 79 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 79 T C 1.797 176.513 174.700 0.027 0.000 1.044 79 T CA 1.095 63.269 62.100 0.125 0.000 1.139 79 T CB -0.294 68.683 68.868 0.181 0.000 0.867 79 T HN 0.151 nan 8.240 nan 0.000 0.454 80 L N 0.241 121.411 121.223 -0.089 0.000 2.191 80 L HA 0.084 4.424 4.340 -0.000 0.000 0.212 80 L C 1.001 177.606 176.870 -0.442 0.000 1.103 80 L CA 1.644 56.289 54.840 -0.324 0.000 0.769 80 L CB -0.558 41.190 42.059 -0.519 0.000 0.908 80 L HN 0.197 nan 8.230 nan 0.000 0.438 81 F N -1.065 118.874 119.950 -0.018 0.000 2.647 81 F HA 0.345 4.872 4.527 -0.000 0.000 0.300 81 F C 0.983 176.794 175.800 0.018 0.000 1.106 81 F CA -0.304 57.698 58.000 0.004 0.000 1.313 81 F CB -0.078 38.928 39.000 0.009 0.000 1.007 81 F HN 0.115 nan 8.300 nan 0.000 0.536 82 Q N 0.898 120.774 119.800 0.126 0.000 2.257 82 Q HA 0.423 4.763 4.340 -0.000 0.000 0.262 82 Q C -0.692 175.358 176.000 0.082 0.000 0.997 82 Q CA -0.661 55.210 55.803 0.115 0.000 0.873 82 Q CB 1.408 30.215 28.738 0.116 0.000 1.312 82 Q HN 0.269 nan 8.270 nan 0.000 0.450 83 Q N 0.833 120.679 119.800 0.077 0.000 2.230 83 Q HA 0.581 4.920 4.340 -0.000 0.000 0.253 83 Q C -0.756 175.280 176.000 0.060 0.000 0.919 83 Q CA -0.627 55.213 55.803 0.061 0.000 0.908 83 Q CB 1.794 30.564 28.738 0.053 0.000 1.245 83 Q HN 0.717 nan 8.270 nan 0.000 0.437 84 A N 2.873 125.724 122.820 0.052 0.000 2.310 84 A HA 0.210 4.530 4.320 -0.000 0.000 0.260 84 A C -1.593 176.013 177.584 0.037 0.000 1.112 84 A CA -1.059 51.003 52.037 0.040 0.000 0.804 84 A CB -0.434 18.586 19.000 0.034 0.000 1.081 84 A HN 0.580 nan 8.150 nan 0.000 0.499 85 P HA -0.137 nan 4.420 nan 0.000 0.219 85 P C 0.582 177.901 177.300 0.032 0.000 1.146 85 P CA 1.599 64.720 63.100 0.036 0.000 0.808 85 P CB -0.112 31.610 31.700 0.037 0.000 0.779 86 N N -1.301 117.416 118.700 0.027 0.000 2.370 86 N HA 0.096 4.836 4.740 -0.000 0.000 0.198 86 N C 1.203 176.728 175.510 0.025 0.000 1.156 86 N CA 0.568 53.633 53.050 0.025 0.000 0.839 86 N CB -0.906 37.594 38.487 0.021 0.000 0.989 86 N HN 0.177 nan 8.380 nan 0.000 0.468 87 G N -0.763 108.054 108.800 0.029 0.000 2.225 87 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 87 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 87 G C -0.186 174.730 174.900 0.027 0.000 0.988 87 G CA 0.101 45.218 45.100 0.029 0.000 0.625 87 G HN 0.498 nan 8.290 nan 0.000 0.527 88 Q N 0.852 120.668 119.800 0.026 0.000 2.373 88 Q HA 0.287 4.627 4.340 -0.000 0.000 0.255 88 Q C -0.007 176.010 176.000 0.028 0.000 0.980 88 Q CA -0.478 55.339 55.803 0.023 0.000 0.882 88 Q CB 0.414 29.165 28.738 0.021 0.000 1.249 88 Q HN 0.363 nan 8.270 nan 0.000 0.438 89 N N 2.202 120.912 118.700 0.018 0.000 2.492 89 N HA -0.013 4.727 4.740 -0.000 0.000 0.260 89 N C 1.045 176.565 175.510 0.016 0.000 1.215 89 N CA 0.141 53.199 53.050 0.013 0.000 0.923 89 N CB 0.625 39.106 38.487 -0.011 0.000 1.092 89 N HN 0.535 nan 8.380 nan 0.000 0.448 90 M N 1.276 120.898 119.600 0.036 0.000 2.106 90 M HA -0.140 4.340 4.480 -0.000 0.000 0.259 90 M C 1.874 178.152 176.300 -0.037 0.000 1.068 90 M CA 1.164 56.511 55.300 0.079 0.000 1.100 90 M CB -0.708 31.972 32.600 0.133 0.000 1.351 90 M HN 0.313 nan 8.290 nan 0.000 0.404 91 V N 0.798 120.653 119.914 -0.099 0.000 2.407 91 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 91 V C 1.892 177.916 176.094 -0.118 0.000 1.055 91 V CA 1.824 64.030 62.300 -0.156 0.000 1.049 91 V CB -0.673 31.043 31.823 -0.179 0.000 0.662 91 V HN 0.368 nan 8.190 nan 0.000 0.455 92 D N -0.216 120.140 120.400 -0.073 0.000 2.178 92 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 92 D C 2.152 178.429 176.300 -0.038 0.000 0.974 92 D CA 0.934 54.902 54.000 -0.052 0.000 0.841 92 D CB -0.134 40.647 40.800 -0.031 0.000 0.953 92 D HN 0.352 nan 8.370 nan 0.000 0.478 93 L N 0.309 121.522 121.223 -0.017 0.000 2.042 93 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 93 L C 2.546 179.397 176.870 -0.032 0.000 1.076 93 L CA 0.783 55.631 54.840 0.013 0.000 0.749 93 L CB -0.410 41.708 42.059 0.099 0.000 0.893 93 L HN 0.043 nan 8.230 nan 0.000 0.432 94 L N -0.749 120.402 121.223 -0.120 0.000 2.056 94 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 94 L C 2.825 179.638 176.870 -0.096 0.000 1.078 94 L CA 1.124 55.862 54.840 -0.170 0.000 0.749 94 L CB -0.433 41.447 42.059 -0.299 0.000 0.901 94 L HN 0.177 nan 8.230 nan 0.000 0.433 95 R N -0.041 120.404 120.500 -0.091 0.000 2.096 95 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 95 R C 2.385 178.656 176.300 -0.049 0.000 1.127 95 R CA 1.324 57.379 56.100 -0.075 0.000 0.968 95 R CB -0.452 29.800 30.300 -0.080 0.000 0.861 95 R HN 0.347 nan 8.270 nan 0.000 0.440 96 A N 1.026 123.825 122.820 -0.036 0.000 2.015 96 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 96 A C 1.637 179.214 177.584 -0.011 0.000 1.163 96 A CA 1.132 53.157 52.037 -0.020 0.000 0.646 96 A CB -0.102 18.892 19.000 -0.009 0.000 0.806 96 A HN 0.181 nan 8.150 nan 0.000 0.448 97 E N -1.116 119.079 120.200 -0.010 0.000 2.481 97 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 97 E C 1.180 177.787 176.600 0.011 0.000 1.047 97 E CA 0.616 57.018 56.400 0.003 0.000 0.867 97 E CB -0.184 29.523 29.700 0.011 0.000 0.858 97 E HN 0.765 nan 8.360 nan 0.000 0.513 98 G N 2.008 110.810 108.800 0.004 0.000 2.176 98 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 98 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 98 G C 0.220 175.173 174.900 0.088 0.000 1.024 98 G CA 0.226 45.343 45.100 0.029 0.000 0.755 98 G HN 0.236 nan 8.290 nan 0.000 0.507 99 I N 0.567 121.164 120.570 0.045 0.000 2.359 99 I HA 0.376 4.546 4.170 -0.000 0.000 0.294 99 I C 0.965 177.113 176.117 0.052 0.000 0.987 99 I CA -0.969 60.378 61.300 0.079 0.000 1.225 99 I CB 1.387 39.395 38.000 0.013 0.000 1.366 99 I HN -0.056 nan 8.210 nan 0.000 0.466 100 L N 8.248 129.560 121.223 0.149 0.000 2.410 100 L HA 0.251 4.590 4.340 -0.000 0.000 0.273 100 L C -2.183 174.777 176.870 0.150 0.000 1.152 100 L CA -1.529 53.389 54.840 0.129 0.000 0.855 100 L CB 0.383 42.586 42.059 0.241 0.000 1.129 100 L HN 0.249 nan 8.230 nan 0.000 0.463 101 P HA 0.220 nan 4.420 nan 0.000 0.279 101 P C -0.347 176.746 177.300 -0.344 0.000 1.239 101 P CA -0.231 62.767 63.100 -0.170 0.000 0.789 101 P CB 1.239 32.797 31.700 -0.237 0.000 0.933 102 G N 1.365 109.728 108.800 -0.729 0.000 2.630 102 G HA2 0.707 4.667 3.960 -0.000 0.000 0.296 102 G HA3 0.707 4.667 3.960 -0.000 0.000 0.296 102 G C -1.747 172.715 174.900 -0.730 0.000 1.285 102 G CA -0.548 43.653 45.100 -1.499 0.000 0.958 102 G HN 0.489 nan 8.290 nan 0.000 0.479 103 I N -0.460 119.766 120.570 -0.573 0.000 2.607 103 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 103 I C -0.313 175.686 176.117 -0.197 0.000 1.129 103 I CA -1.080 59.987 61.300 -0.388 0.000 1.042 103 I CB 2.149 39.818 38.000 -0.551 0.000 1.242 103 I HN 0.385 nan 8.210 nan 0.000 0.421 104 K N 6.074 126.403 120.400 -0.118 0.000 2.379 104 K HA 0.292 4.612 4.320 -0.000 0.000 0.284 104 K C 0.440 177.053 176.600 0.022 0.000 1.044 104 K CA 0.214 56.503 56.287 0.002 0.000 0.974 104 K CB 0.816 33.357 32.500 0.069 0.000 0.962 104 K HN 0.627 nan 8.250 nan 0.000 0.474 105 V N 0.273 120.274 119.914 0.145 0.000 3.477 105 V HA 0.088 4.208 4.120 -0.000 0.000 0.297 105 V C 0.157 176.389 176.094 0.230 0.000 1.433 105 V CA -0.026 62.440 62.300 0.276 0.000 1.052 105 V CB -0.391 31.703 31.823 0.453 0.000 0.895 105 V HN 0.795 nan 8.190 nan 0.000 0.438 106 D N 0.521 120.913 120.400 -0.013 0.000 2.344 106 D HA 0.246 4.886 4.640 -0.000 0.000 0.244 106 D C 0.336 176.496 176.300 -0.233 0.000 1.134 106 D CA -0.383 53.342 54.000 -0.458 0.000 0.930 106 D CB 0.961 41.100 40.800 -1.101 0.000 1.175 106 D HN 0.190 nan 8.370 nan 0.000 0.437 107 K N 0.683 120.922 120.400 -0.267 0.000 2.514 107 K HA 0.405 4.725 4.320 -0.000 0.000 0.207 107 K C 0.290 176.809 176.600 -0.135 0.000 1.035 107 K CA -0.196 56.024 56.287 -0.112 0.000 1.113 107 K CB 0.537 33.009 32.500 -0.046 0.000 0.846 107 K HN 0.730 nan 8.250 nan 0.000 0.491 108 G N 1.126 109.793 108.800 -0.222 0.000 2.685 108 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.387 108 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.387 108 G C -0.926 173.866 174.900 -0.180 0.000 1.324 108 G CA -1.048 43.946 45.100 -0.176 0.000 0.878 108 G HN 0.093 nan 8.290 nan 0.000 0.527 109 L N -0.042 121.107 121.223 -0.124 0.000 2.322 109 L HA 0.784 5.124 4.340 -0.000 0.000 0.279 109 L C 0.853 177.687 176.870 -0.059 0.000 1.036 109 L CA -1.076 53.706 54.840 -0.096 0.000 0.807 109 L CB 1.563 43.575 42.059 -0.079 0.000 1.226 109 L HN 1.106 nan 8.230 nan 0.000 0.433 110 V N -1.569 118.320 119.914 -0.041 0.000 3.040 110 V HA 0.658 4.778 4.120 -0.000 0.000 0.312 110 V C 0.020 176.106 176.094 -0.012 0.000 1.115 110 V CA -0.757 61.530 62.300 -0.022 0.000 0.998 110 V CB 1.737 33.552 31.823 -0.013 0.000 1.042 110 V HN 0.809 nan 8.190 nan 0.000 0.433 111 T N 0.886 115.435 114.554 -0.008 0.000 2.919 111 T HA 0.620 4.970 4.350 -0.000 0.000 0.302 111 T C 0.037 174.739 174.700 0.003 0.000 1.031 111 T CA -0.274 61.825 62.100 -0.003 0.000 1.127 111 T CB 0.384 69.250 68.868 -0.003 0.000 0.952 111 T HN 0.667 nan 8.240 nan 0.000 0.540 112 I N 4.249 124.823 120.570 0.006 0.000 2.416 112 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 112 I C -2.036 174.085 176.117 0.006 0.000 1.051 112 I CA -2.585 58.721 61.300 0.009 0.000 1.375 112 I CB 0.881 38.888 38.000 0.011 0.000 1.407 112 I HN 0.430 nan 8.210 nan 0.000 0.516 113 P HA 0.064 nan 4.420 nan 0.000 0.268 113 P C -0.308 176.994 177.300 0.004 0.000 1.205 113 P CA 0.150 63.253 63.100 0.004 0.000 0.771 113 P CB 0.301 32.004 31.700 0.004 0.000 0.858 114 N N -1.539 117.163 118.700 0.003 0.000 2.776 114 N HA -0.119 4.621 4.740 -0.000 0.000 0.250 114 N C -0.074 175.438 175.510 0.004 0.000 1.112 114 N CA 1.552 54.605 53.050 0.003 0.000 0.733 114 N CB -1.873 36.616 38.487 0.003 0.000 1.097 114 N HN 0.642 nan 8.380 nan 0.000 0.558 115 T N -3.988 110.568 114.554 0.004 0.000 2.940 115 T HA 0.442 4.792 4.350 -0.000 0.000 0.288 115 T C -0.170 174.532 174.700 0.003 0.000 1.045 115 T CA -0.811 61.292 62.100 0.004 0.000 1.018 115 T CB 2.512 71.383 68.868 0.005 0.000 1.151 115 T HN -0.043 nan 8.240 nan 0.000 0.529 116 D N 1.297 121.699 120.400 0.004 0.000 2.558 116 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 116 D C 0.102 176.404 176.300 0.003 0.000 1.143 116 D CA -0.047 53.955 54.000 0.003 0.000 1.010 116 D CB -0.671 40.132 40.800 0.004 0.000 1.068 116 D HN 0.571 nan 8.370 nan 0.000 0.511 117 E N 0.633 120.834 120.200 0.002 0.000 2.476 117 E HA -0.246 4.104 4.350 -0.000 0.000 0.251 117 E C -0.428 176.172 176.600 -0.000 0.000 1.130 117 E CA 0.652 57.052 56.400 0.000 0.000 0.736 117 E CB -1.461 28.239 29.700 -0.000 0.000 1.298 117 E HN 0.714 nan 8.360 nan 0.000 0.400 118 E N -0.142 120.059 120.200 0.002 0.000 2.349 118 E HA 0.440 4.790 4.350 -0.000 0.000 0.262 118 E C 0.514 177.116 176.600 0.002 0.000 1.088 118 E CA -0.264 56.138 56.400 0.002 0.000 0.899 118 E CB 1.545 31.249 29.700 0.005 0.000 1.044 118 E HN 0.158 nan 8.360 nan 0.000 0.420 119 V N -1.579 118.336 119.914 0.002 0.000 3.001 119 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 119 V C -0.486 175.614 176.094 0.009 0.000 1.099 119 V CA -0.798 61.501 62.300 -0.002 0.000 0.989 119 V CB 1.914 33.728 31.823 -0.016 0.000 1.040 119 V HN 0.537 nan 8.190 nan 0.000 0.434 120 S N 1.055 116.760 115.700 0.009 0.000 2.513 120 S HA 0.714 5.184 4.470 -0.000 0.000 0.299 120 S C -0.221 174.378 174.600 -0.002 0.000 1.087 120 S CA -0.332 57.887 58.200 0.033 0.000 1.012 120 S CB 1.753 64.980 63.200 0.044 0.000 1.044 120 S HN 1.053 nan 8.310 nan 0.000 0.485 121 T N 3.557 118.120 114.554 0.015 0.000 2.799 121 T HA 0.525 4.875 4.350 -0.000 0.000 0.286 121 T C 0.283 174.929 174.700 -0.090 0.000 0.973 121 T CA -0.513 61.489 62.100 -0.162 0.000 1.035 121 T CB 1.057 69.697 68.868 -0.381 0.000 0.932 121 T HN 0.803 nan 8.240 nan 0.000 0.469 122 T N -0.610 113.814 114.554 -0.217 0.000 2.944 122 T HA 0.708 5.058 4.350 -0.000 0.000 0.284 122 T C 0.988 175.592 174.700 -0.160 0.000 1.010 122 T CA -0.059 62.000 62.100 -0.068 0.000 1.025 122 T CB 1.567 70.407 68.868 -0.046 0.000 1.079 122 T HN 0.902 nan 8.240 nan 0.000 0.516 123 G N 0.087 108.972 108.800 0.142 0.000 2.370 123 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.174 123 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.174 123 G C 0.665 175.819 174.900 0.424 0.000 1.002 123 G CA 0.001 45.241 45.100 0.234 0.000 0.730 123 G HN 0.689 nan 8.290 nan 0.000 0.497 124 L N 0.725 122.196 121.223 0.413 0.000 2.217 124 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 124 L C 0.549 177.509 176.870 0.151 0.000 1.107 124 L CA 0.599 55.588 54.840 0.248 0.000 0.783 124 L CB -0.287 41.877 42.059 0.175 0.000 0.919 124 L HN 0.095 nan 8.230 nan 0.000 0.442 125 D N 0.912 121.392 120.400 0.133 0.000 2.417 125 D HA 0.219 4.859 4.640 -0.000 0.000 0.250 125 D C 1.195 177.537 176.300 0.070 0.000 1.166 125 D CA 1.038 55.088 54.000 0.083 0.000 0.881 125 D CB 1.021 41.862 40.800 0.069 0.000 1.164 125 D HN 0.268 nan 8.370 nan 0.000 0.467 126 G N 2.031 110.857 108.800 0.044 0.000 2.168 126 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 126 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 126 G C 1.008 175.923 174.900 0.024 0.000 0.997 126 G CA 0.575 45.688 45.100 0.021 0.000 0.708 126 G HN 0.507 nan 8.290 nan 0.000 0.520 127 L N 0.483 121.742 121.223 0.061 0.000 2.046 127 L HA 0.314 4.654 4.340 -0.000 0.000 0.208 127 L C 2.953 179.838 176.870 0.025 0.000 1.077 127 L CA 3.068 57.960 54.840 0.087 0.000 0.747 127 L CB -0.909 41.234 42.059 0.140 0.000 0.896 127 L HN 0.647 nan 8.230 nan 0.000 0.432 128 A N -0.695 122.125 122.820 -0.001 0.000 1.883 128 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 128 A C 2.128 179.681 177.584 -0.053 0.000 1.186 128 A CA 1.988 54.008 52.037 -0.028 0.000 0.624 128 A CB -0.668 18.313 19.000 -0.032 0.000 0.822 128 A HN 0.530 nan 8.150 nan 0.000 0.444 129 E N -0.334 119.830 120.200 -0.059 0.000 2.106 129 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 129 E C 2.267 178.772 176.600 -0.158 0.000 0.984 129 E CA 1.084 57.433 56.400 -0.085 0.000 0.806 129 E CB -0.202 29.457 29.700 -0.068 0.000 0.750 129 E HN 0.578 nan 8.360 nan 0.000 0.458 130 R N -0.209 120.169 120.500 -0.204 0.000 2.066 130 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 130 R C 2.406 178.330 176.300 -0.628 0.000 1.131 130 R CA 1.316 57.117 56.100 -0.498 0.000 0.955 130 R CB -0.772 29.299 30.300 -0.381 0.000 0.851 130 R HN 0.256 nan 8.270 nan 0.000 0.432 131 C N 1.061 120.242 119.300 -0.198 0.000 2.398 131 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 131 C C 2.665 177.663 174.990 0.013 0.000 1.222 131 C CA 0.977 59.999 59.018 0.006 0.000 1.746 131 C CB -0.868 26.901 27.740 0.048 0.000 2.039 131 C HN 0.527 nan 8.230 nan 0.000 0.470 132 Q N 0.398 120.170 119.800 -0.047 0.000 2.050 132 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 132 Q C 2.330 178.361 176.000 0.052 0.000 0.980 132 Q CA 1.742 57.541 55.803 -0.007 0.000 0.840 132 Q CB -0.246 28.465 28.738 -0.046 0.000 0.898 132 Q HN 0.687 nan 8.270 nan 0.000 0.424 133 K N -0.132 120.244 120.400 -0.040 0.000 2.097 133 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 133 K C 1.681 178.406 176.600 0.208 0.000 1.049 133 K CA 1.223 57.533 56.287 0.038 0.000 0.933 133 K CB -0.013 32.446 32.500 -0.068 0.000 0.717 133 K HN 0.146 nan 8.250 nan 0.000 0.442 134 Y N -0.409 119.993 120.300 0.169 0.000 2.200 134 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 134 Y C 2.248 178.170 175.900 0.037 0.000 1.137 134 Y CA 0.756 58.905 58.100 0.082 0.000 1.163 134 Y CB -1.201 37.290 38.460 0.052 0.000 0.988 134 Y HN 0.174 nan 8.280 nan 0.000 0.518 135 Y N 1.440 121.817 120.300 0.128 0.000 2.128 135 Y HA -0.281 4.268 4.550 -0.000 0.000 0.284 135 Y C 2.049 177.963 175.900 0.024 0.000 1.154 135 Y CA 1.849 59.978 58.100 0.049 0.000 1.149 135 Y CB -0.406 38.073 38.460 0.032 0.000 0.976 135 Y HN 0.038 nan 8.280 nan 0.000 0.505 136 N N 0.365 119.214 118.700 0.248 0.000 2.223 136 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 136 N C 1.669 177.197 175.510 0.030 0.000 1.016 136 N CA 1.288 54.423 53.050 0.143 0.000 0.863 136 N CB -0.616 37.964 38.487 0.155 0.000 0.983 136 N HN 0.497 nan 8.380 nan 0.000 0.429 137 A N -0.526 122.303 122.820 0.014 0.000 2.235 137 A HA 0.392 4.712 4.320 -0.000 0.000 0.208 137 A C 1.548 179.012 177.584 -0.199 0.000 1.172 137 A CA 1.069 53.035 52.037 -0.119 0.000 0.786 137 A CB -0.215 18.578 19.000 -0.345 0.000 0.804 137 A HN 0.352 nan 8.150 nan 0.000 0.479 138 G N -2.435 106.240 108.800 -0.209 0.000 2.211 138 G HA2 0.168 4.128 3.960 -0.000 0.000 0.201 138 G HA3 0.168 4.128 3.960 -0.000 0.000 0.201 138 G C 0.411 175.153 174.900 -0.262 0.000 0.997 138 G CA 0.023 44.970 45.100 -0.255 0.000 0.652 138 G HN 1.472 nan 8.290 nan 0.000 0.500 139 A N 0.270 122.956 122.820 -0.224 0.000 2.462 139 A HA 0.700 5.020 4.320 -0.000 0.000 0.243 139 A C 1.263 178.765 177.584 -0.137 0.000 1.076 139 A CA 0.424 52.344 52.037 -0.195 0.000 0.773 139 A CB 0.315 19.217 19.000 -0.163 0.000 1.010 139 A HN 0.264 nan 8.150 nan 0.000 0.493 140 R N 0.593 121.060 120.500 -0.055 0.000 2.509 140 R HA 0.219 4.559 4.340 -0.000 0.000 0.297 140 R C -0.850 175.604 176.300 0.258 0.000 0.951 140 R CA 0.334 56.487 56.100 0.090 0.000 1.103 140 R CB -0.067 30.273 30.300 0.067 0.000 1.283 140 R HN 0.789 nan 8.270 nan 0.000 0.534 141 F N -1.811 118.161 119.950 0.038 0.000 2.645 141 F HA 0.847 5.374 4.527 -0.000 0.000 0.310 141 F C -1.458 174.390 175.800 0.079 0.000 1.102 141 F CA -1.603 56.430 58.000 0.056 0.000 0.952 141 F CB 1.153 40.177 39.000 0.040 0.000 1.326 141 F HN -0.140 nan 8.300 nan 0.000 0.456 142 A N 2.031 124.987 122.820 0.227 0.000 2.435 142 A HA 0.857 5.177 4.320 -0.000 0.000 0.296 142 A C -1.554 176.242 177.584 0.354 0.000 1.147 142 A CA -0.975 51.185 52.037 0.205 0.000 0.775 142 A CB 2.156 21.352 19.000 0.328 0.000 1.340 142 A HN 0.890 nan 8.150 nan 0.000 0.427 143 K N 0.518 121.096 120.400 0.297 0.000 2.498 143 K HA 0.422 4.742 4.320 -0.000 0.000 0.254 143 K C -2.293 174.382 176.600 0.124 0.000 0.933 143 K CA -0.442 55.997 56.287 0.253 0.000 0.806 143 K CB 1.988 34.589 32.500 0.168 0.000 1.301 143 K HN 0.786 nan 8.250 nan 0.000 0.432 144 W N 5.597 126.692 121.300 -0.340 0.000 2.968 144 W HA 0.351 5.011 4.660 -0.000 0.000 0.337 144 W C -1.704 174.627 176.519 -0.312 0.000 1.060 144 W CA -0.555 56.457 57.345 -0.554 0.000 1.240 144 W CB 1.344 29.909 29.460 -1.491 0.000 1.370 144 W HN 0.646 nan 8.180 nan 0.000 0.459 145 R N 4.330 124.705 120.500 -0.209 0.000 2.229 145 R HA 0.650 4.990 4.340 -0.000 0.000 0.332 145 R C -0.563 175.645 176.300 -0.155 0.000 0.989 145 R CA -0.060 55.972 56.100 -0.113 0.000 0.842 145 R CB 1.068 31.305 30.300 -0.104 0.000 1.119 145 R HN 0.439 nan 8.270 nan 0.000 0.456 146 A N 3.691 126.515 122.820 0.006 0.000 2.306 146 A HA 0.631 4.951 4.320 -0.000 0.000 0.330 146 A C -0.966 176.623 177.584 0.008 0.000 1.146 146 A CA -0.624 51.427 52.037 0.023 0.000 0.827 146 A CB 1.690 20.758 19.000 0.114 0.000 1.178 146 A HN 0.500 nan 8.150 nan 0.000 0.490 147 V N 2.195 122.109 119.914 0.000 0.000 2.638 147 V HA 0.517 4.636 4.120 -0.000 0.000 0.306 147 V C -0.931 175.167 176.094 0.007 0.000 1.052 147 V CA -0.266 62.034 62.300 -0.000 0.000 0.885 147 V CB 1.285 33.098 31.823 -0.016 0.000 0.999 147 V HN 0.759 nan 8.190 nan 0.000 0.424 148 L N 3.062 124.290 121.223 0.009 0.000 2.370 148 L HA 0.745 5.085 4.340 -0.000 0.000 0.266 148 L C 0.075 176.943 176.870 -0.003 0.000 1.002 148 L CA -0.109 54.733 54.840 0.004 0.000 0.818 148 L CB 2.366 44.428 42.059 0.005 0.000 1.325 148 L HN 0.570 nan 8.230 nan 0.000 0.418 149 S N 1.389 117.084 115.700 -0.009 0.000 2.532 149 S HA 0.727 5.197 4.470 -0.000 0.000 0.301 149 S C -0.494 174.079 174.600 -0.045 0.000 1.083 149 S CA -0.490 57.702 58.200 -0.014 0.000 1.025 149 S CB 1.404 64.602 63.200 -0.003 0.000 1.056 149 S HN 0.344 nan 8.310 nan 0.000 0.494 150 I N 2.392 122.910 120.570 -0.086 0.000 2.359 150 I HA 0.419 4.589 4.170 -0.000 0.000 0.294 150 I C -0.589 175.486 176.117 -0.070 0.000 0.987 150 I CA -0.164 61.038 61.300 -0.164 0.000 1.225 150 I CB 1.175 38.879 38.000 -0.493 0.000 1.366 150 I HN 0.462 nan 8.210 nan 0.000 0.466 151 D N 5.485 125.860 120.400 -0.042 0.000 2.318 151 D HA 0.134 4.774 4.640 -0.000 0.000 0.233 151 D C 0.378 176.679 176.300 0.002 0.000 1.348 151 D CA -0.286 53.718 54.000 0.006 0.000 0.983 151 D CB 1.812 42.620 40.800 0.013 0.000 1.416 151 D HN 0.202 nan 8.370 nan 0.000 0.558 152 V N 3.470 123.392 119.914 0.014 0.000 2.490 152 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 152 V C 2.860 178.963 176.094 0.015 0.000 1.061 152 V CA 2.667 64.975 62.300 0.013 0.000 1.064 152 V CB -0.656 31.183 31.823 0.027 0.000 0.670 152 V HN 0.644 nan 8.190 nan 0.000 0.461 153 K N 0.207 120.619 120.400 0.020 0.000 2.211 153 K HA -0.095 4.224 4.320 -0.000 0.000 0.203 153 K C 1.877 178.484 176.600 0.012 0.000 1.050 153 K CA 1.379 57.676 56.287 0.016 0.000 0.945 153 K CB -0.404 32.106 32.500 0.018 0.000 0.732 153 K HN 0.593 nan 8.250 nan 0.000 0.451 154 K N -0.189 120.218 120.400 0.010 0.000 2.399 154 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 154 K C 0.003 176.606 176.600 0.005 0.000 1.023 154 K CA 0.017 56.308 56.287 0.008 0.000 1.127 154 K CB 0.372 32.877 32.500 0.008 0.000 0.856 154 K HN 0.378 nan 8.250 nan 0.000 0.514 155 N N 2.377 121.079 118.700 0.004 0.000 2.725 155 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 155 N C -1.524 173.984 175.510 -0.003 0.000 1.031 155 N CA 0.830 53.881 53.050 0.001 0.000 0.720 155 N CB -0.927 37.562 38.487 0.004 0.000 0.930 155 N HN 0.210 nan 8.380 nan 0.000 0.543 156 K N 0.603 120.997 120.400 -0.009 0.000 2.182 156 K HA 0.495 4.815 4.320 -0.000 0.000 0.262 156 K C -2.384 174.197 176.600 -0.032 0.000 0.957 156 K CA -1.825 54.453 56.287 -0.015 0.000 0.842 156 K CB 1.438 33.931 32.500 -0.012 0.000 1.099 156 K HN 0.107 nan 8.250 nan 0.000 0.438 157 P HA 0.021 nan 4.420 nan 0.000 0.285 157 P C -0.584 176.715 177.300 -0.003 0.000 1.259 157 P CA -0.488 62.604 63.100 -0.012 0.000 0.794 157 P CB 1.242 32.936 31.700 -0.011 0.000 0.940 158 S N 2.730 118.431 115.700 0.002 0.000 2.589 158 S HA 0.058 4.528 4.470 -0.000 0.000 0.265 158 S C 1.316 175.922 174.600 0.010 0.000 1.342 158 S CA -0.261 57.943 58.200 0.006 0.000 1.005 158 S CB -0.071 63.133 63.200 0.006 0.000 0.909 158 S HN 0.318 nan 8.310 nan 0.000 0.555 159 N N 0.371 119.078 118.700 0.012 0.000 2.094 159 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 159 N C 1.456 176.976 175.510 0.017 0.000 1.023 159 N CA 1.168 54.227 53.050 0.016 0.000 0.857 159 N CB -0.952 37.544 38.487 0.015 0.000 1.013 159 N HN 0.610 nan 8.380 nan 0.000 0.426 160 L N 0.751 121.982 121.223 0.014 0.000 2.046 160 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 160 L C 2.384 179.265 176.870 0.019 0.000 1.077 160 L CA 1.534 56.382 54.840 0.013 0.000 0.747 160 L CB -1.241 40.824 42.059 0.009 0.000 0.896 160 L HN 0.123 nan 8.230 nan 0.000 0.432 161 S N -0.712 114.998 115.700 0.018 0.000 2.370 161 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 161 S C 2.066 176.683 174.600 0.029 0.000 1.033 161 S CA 1.808 60.021 58.200 0.021 0.000 1.011 161 S CB -0.426 62.783 63.200 0.014 0.000 0.852 161 S HN 0.489 nan 8.310 nan 0.000 0.457 162 I N 0.537 121.123 120.570 0.027 0.000 2.286 162 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 162 I C 2.235 178.377 176.117 0.042 0.000 1.104 162 I CA 0.561 61.880 61.300 0.031 0.000 1.397 162 I CB -0.313 37.704 38.000 0.028 0.000 1.072 162 I HN 0.300 nan 8.210 nan 0.000 0.417 163 L N 0.946 122.194 121.223 0.041 0.000 1.989 163 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 163 L C 2.572 179.485 176.870 0.072 0.000 1.071 163 L CA 1.974 56.845 54.840 0.052 0.000 0.749 163 L CB -1.031 41.048 42.059 0.033 0.000 0.890 163 L HN 0.248 nan 8.230 nan 0.000 0.431 164 E N -1.041 119.193 120.200 0.058 0.000 2.085 164 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 164 E C 2.028 178.693 176.600 0.108 0.000 0.994 164 E CA 2.146 58.593 56.400 0.078 0.000 0.801 164 E CB -0.419 29.315 29.700 0.056 0.000 0.743 164 E HN 0.429 nan 8.360 nan 0.000 0.453 165 T N 0.205 114.808 114.554 0.082 0.000 2.684 165 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 165 T C 1.795 176.530 174.700 0.058 0.000 1.036 165 T CA 1.854 64.004 62.100 0.082 0.000 1.148 165 T CB -0.599 68.303 68.868 0.056 0.000 0.863 165 T HN 0.388 nan 8.240 nan 0.000 0.436 166 A N 0.744 123.589 122.820 0.042 0.000 1.873 166 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 166 A C 2.002 179.560 177.584 -0.043 0.000 1.186 166 A CA 2.153 54.187 52.037 -0.005 0.000 0.616 166 A CB -0.994 18.015 19.000 0.016 0.000 0.823 166 A HN 0.699 nan 8.150 nan 0.000 0.442 167 H N -0.299 118.736 119.070 -0.060 0.000 2.319 167 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 167 H C 2.086 177.304 175.328 -0.183 0.000 1.092 167 H CA 2.486 58.477 56.048 -0.096 0.000 1.302 167 H CB -0.192 29.582 29.762 0.021 0.000 1.373 167 H HN 0.380 nan 8.280 nan 0.000 0.497 168 T N 0.654 115.232 114.554 0.041 0.000 2.857 168 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 168 T C 2.210 176.761 174.700 -0.249 0.000 1.048 168 T CA 1.098 63.194 62.100 -0.007 0.000 1.139 168 T CB -0.221 68.782 68.868 0.225 0.000 0.874 168 T HN 0.222 nan 8.240 nan 0.000 0.455 169 L N 0.762 121.877 121.223 -0.180 0.000 2.046 169 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 169 L C 2.966 179.662 176.870 -0.290 0.000 1.077 169 L CA 1.268 55.970 54.840 -0.230 0.000 0.747 169 L CB -0.550 41.455 42.059 -0.090 0.000 0.896 169 L HN 0.253 nan 8.230 nan 0.000 0.432 170 A N -0.551 122.008 122.820 -0.435 0.000 1.930 170 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 170 A C 2.362 179.575 177.584 -0.620 0.000 1.175 170 A CA 0.972 52.663 52.037 -0.578 0.000 0.627 170 A CB -0.313 18.174 19.000 -0.855 0.000 0.815 170 A HN 0.229 nan 8.150 nan 0.000 0.443 171 R N -1.173 118.921 120.500 -0.677 0.000 2.070 171 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 171 R C 2.149 178.239 176.300 -0.350 0.000 1.137 171 R CA 1.876 57.728 56.100 -0.413 0.000 0.945 171 R CB -1.265 28.840 30.300 -0.325 0.000 0.845 171 R HN 0.778 nan 8.270 nan 0.000 0.430 172 Y N 1.245 121.176 120.300 -0.614 0.000 2.114 172 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 172 Y C 2.210 177.872 175.900 -0.397 0.000 1.165 172 Y CA 1.581 59.269 58.100 -0.687 0.000 1.148 172 Y CB -0.572 37.053 38.460 -1.392 0.000 0.972 172 Y HN 0.063 nan 8.280 nan 0.000 0.504 173 A N 1.090 123.390 122.820 -0.866 0.000 1.902 173 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 173 A C 2.475 179.778 177.584 -0.468 0.000 1.181 173 A CA 1.973 53.527 52.037 -0.804 0.000 0.623 173 A CB -1.538 17.188 19.000 -0.456 0.000 0.818 173 A HN 0.726 nan 8.150 nan 0.000 0.443 174 A N -0.030 122.592 122.820 -0.331 0.000 1.898 174 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 174 A C 2.107 179.581 177.584 -0.183 0.000 1.181 174 A CA 1.490 53.409 52.037 -0.197 0.000 0.620 174 A CB -0.595 18.339 19.000 -0.111 0.000 0.819 174 A HN 0.493 nan 8.150 nan 0.000 0.442 175 I N -0.633 119.814 120.570 -0.205 0.000 2.226 175 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 175 I C 2.518 178.545 176.117 -0.150 0.000 1.100 175 I CA 0.996 62.208 61.300 -0.146 0.000 1.374 175 I CB -0.567 37.366 38.000 -0.112 0.000 1.057 175 I HN 0.370 nan 8.210 nan 0.000 0.413 176 C N 0.432 119.590 119.300 -0.237 0.000 2.398 176 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 176 C C 2.875 177.793 174.990 -0.121 0.000 1.222 176 C CA 1.078 59.991 59.018 -0.176 0.000 1.746 176 C CB -1.159 26.399 27.740 -0.303 0.000 2.039 176 C HN 0.525 nan 8.230 nan 0.000 0.470 177 Q N -0.005 119.705 119.800 -0.150 0.000 2.167 177 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 177 Q C 2.198 178.145 176.000 -0.088 0.000 0.970 177 Q CA 1.284 57.026 55.803 -0.101 0.000 0.855 177 Q CB -0.320 28.356 28.738 -0.104 0.000 0.911 177 Q HN 0.743 nan 8.270 nan 0.000 0.438 178 E N 0.675 120.817 120.200 -0.096 0.000 2.268 178 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 178 E C 0.465 177.004 176.600 -0.101 0.000 0.995 178 E CA 0.660 57.007 56.400 -0.088 0.000 0.836 178 E CB 0.261 29.913 29.700 -0.080 0.000 0.763 178 E HN 0.280 nan 8.360 nan 0.000 0.491 179 N N -0.705 117.933 118.700 -0.103 0.000 2.416 179 N HA 0.113 4.853 4.740 -0.000 0.000 0.267 179 N C 0.150 175.562 175.510 -0.162 0.000 1.294 179 N CA 0.591 53.562 53.050 -0.131 0.000 0.891 179 N CB 1.549 39.986 38.487 -0.083 0.000 1.238 179 N HN 0.254 nan 8.380 nan 0.000 0.508 180 G N 0.840 109.551 108.800 -0.147 0.000 2.179 180 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 180 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 180 G C -0.109 174.873 174.900 0.136 0.000 0.977 180 G CA -0.006 45.021 45.100 -0.122 0.000 0.641 180 G HN 0.282 nan 8.290 nan 0.000 0.533 181 L N 0.811 122.094 121.223 0.100 0.000 2.329 181 L HA 0.609 4.949 4.340 -0.000 0.000 0.279 181 L C 0.700 177.620 176.870 0.083 0.000 1.014 181 L CA -1.362 53.564 54.840 0.144 0.000 0.814 181 L CB 2.080 44.229 42.059 0.151 0.000 1.257 181 L HN -0.104 nan 8.230 nan 0.000 0.424 182 V N 4.780 124.774 119.914 0.134 0.000 2.446 182 V HA 0.120 4.240 4.120 -0.000 0.000 0.276 182 V C -1.865 174.298 176.094 0.116 0.000 1.030 182 V CA -0.999 61.361 62.300 0.099 0.000 1.033 182 V CB 0.528 32.423 31.823 0.120 0.000 0.993 182 V HN 0.577 nan 8.190 nan 0.000 0.477 183 P HA 0.365 nan 4.420 nan 0.000 0.293 183 P C -0.513 176.864 177.300 0.128 0.000 1.300 183 P CA -0.339 62.757 63.100 -0.006 0.000 0.792 183 P CB 1.004 32.459 31.700 -0.409 0.000 0.925 184 I N 3.583 124.329 120.570 0.293 0.000 2.337 184 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 184 I C 0.393 176.683 176.117 0.288 0.000 1.046 184 I CA -0.661 60.772 61.300 0.222 0.000 1.324 184 I CB 0.962 39.096 38.000 0.223 0.000 1.409 184 I HN 0.015 nan 8.210 nan 0.000 0.494 185 V N 6.942 126.950 119.914 0.156 0.000 2.353 185 V HA 0.130 4.250 4.120 -0.000 0.000 0.264 185 V C 0.399 176.525 176.094 0.054 0.000 1.049 185 V CA -0.288 62.083 62.300 0.119 0.000 0.896 185 V CB 0.778 32.577 31.823 -0.040 0.000 1.025 185 V HN 0.710 nan 8.190 nan 0.000 0.475 186 E N 8.042 128.292 120.200 0.084 0.000 2.256 186 E HA 0.350 4.700 4.350 -0.000 0.000 0.243 186 E C -2.619 174.016 176.600 0.057 0.000 0.925 186 E CA -1.992 54.444 56.400 0.061 0.000 0.748 186 E CB 1.588 31.330 29.700 0.070 0.000 1.206 186 E HN 0.445 nan 8.360 nan 0.000 0.428 187 P HA 0.166 nan 4.420 nan 0.000 0.258 187 P C -0.926 176.397 177.300 0.039 0.000 1.647 187 P CA -0.272 62.849 63.100 0.035 0.000 1.099 187 P CB 0.357 32.067 31.700 0.016 0.000 1.604 188 E N 3.981 124.205 120.200 0.039 0.000 2.152 188 E HA 0.225 4.575 4.350 -0.000 0.000 0.285 188 E C -0.552 176.067 176.600 0.033 0.000 1.043 188 E CA -0.623 55.803 56.400 0.042 0.000 0.839 188 E CB 0.291 30.014 29.700 0.039 0.000 1.069 188 E HN 0.369 nan 8.360 nan 0.000 0.399 189 I N 6.379 126.971 120.570 0.036 0.000 2.301 189 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 189 I C 0.275 176.412 176.117 0.033 0.000 1.046 189 I CA -0.462 60.852 61.300 0.022 0.000 1.282 189 I CB 0.563 38.569 38.000 0.011 0.000 1.409 189 I HN 0.460 nan 8.210 nan 0.000 0.484 190 L N 5.470 126.711 121.223 0.029 0.000 2.483 190 L HA 0.105 4.445 4.340 -0.000 0.000 0.276 190 L C 1.455 178.377 176.870 0.086 0.000 1.213 190 L CA 0.010 54.877 54.840 0.046 0.000 0.843 190 L CB 0.710 42.790 42.059 0.036 0.000 1.107 190 L HN 0.738 nan 8.230 nan 0.000 0.487 191 A N 1.119 123.997 122.820 0.097 0.000 2.251 191 A HA 0.028 4.348 4.320 -0.000 0.000 0.209 191 A C 0.372 178.040 177.584 0.141 0.000 1.187 191 A CA -0.237 51.886 52.037 0.143 0.000 0.823 191 A CB -0.481 18.560 19.000 0.068 0.000 0.846 191 A HN 0.763 nan 8.150 nan 0.000 0.486 192 D N 0.436 120.904 120.400 0.113 0.000 2.548 192 D HA 0.400 5.040 4.640 -0.000 0.000 0.231 192 D C 0.955 177.341 176.300 0.144 0.000 1.142 192 D CA 1.969 56.020 54.000 0.086 0.000 0.866 192 D CB 0.253 41.091 40.800 0.062 0.000 1.190 192 D HN 0.709 nan 8.370 nan 0.000 0.469 193 G N 1.723 110.560 108.800 0.061 0.000 2.566 193 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.599 193 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.599 193 G C -0.336 174.527 174.900 -0.062 0.000 1.292 193 G CA -0.018 45.123 45.100 0.069 0.000 0.922 193 G HN 0.602 nan 8.290 nan 0.000 0.514 194 D N -0.770 119.611 120.400 -0.032 0.000 2.501 194 D HA 0.096 4.736 4.640 -0.000 0.000 0.226 194 D C 0.982 177.217 176.300 -0.109 0.000 1.198 194 D CA 0.289 54.226 54.000 -0.104 0.000 0.830 194 D CB -0.758 40.020 40.800 -0.037 0.000 1.014 194 D HN 0.928 nan 8.370 nan 0.000 0.496 195 H N 0.188 119.260 119.070 0.004 0.000 2.836 195 H HA 0.234 4.790 4.556 -0.000 0.000 0.368 195 H C 0.294 175.624 175.328 0.004 0.000 1.164 195 H CA -0.131 55.920 56.048 0.005 0.000 1.425 195 H CB 0.388 30.154 29.762 0.006 0.000 1.414 195 H HN 0.042 nan 8.280 nan 0.000 0.614 196 S N 1.564 117.333 115.700 0.115 0.000 2.632 196 S HA 0.082 4.552 4.470 -0.000 0.000 0.267 196 S C 1.513 176.181 174.600 0.112 0.000 1.276 196 S CA -0.533 57.703 58.200 0.060 0.000 0.998 196 S CB 0.867 64.100 63.200 0.054 0.000 0.953 196 S HN 0.768 nan 8.310 nan 0.000 0.547 197 I N 0.639 121.243 120.570 0.056 0.000 2.361 197 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 197 I C 2.116 178.271 176.117 0.063 0.000 1.133 197 I CA 1.636 62.969 61.300 0.055 0.000 1.413 197 I CB -0.246 37.764 38.000 0.017 0.000 1.073 197 I HN 0.782 nan 8.210 nan 0.000 0.424 198 E N 0.022 120.258 120.200 0.059 0.000 2.085 198 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 198 E C 2.150 178.784 176.600 0.056 0.000 0.994 198 E CA 1.618 58.051 56.400 0.055 0.000 0.801 198 E CB -0.341 29.390 29.700 0.052 0.000 0.743 198 E HN 0.351 nan 8.360 nan 0.000 0.453 199 V N 0.226 120.183 119.914 0.071 0.000 2.295 199 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 199 V C 2.410 178.512 176.094 0.014 0.000 1.049 199 V CA 1.685 64.012 62.300 0.045 0.000 1.024 199 V CB -0.402 31.457 31.823 0.060 0.000 0.648 199 V HN 0.543 nan 8.190 nan 0.000 0.447 200 C N 0.304 119.638 119.300 0.058 0.000 2.413 200 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 200 C C 3.090 178.090 174.990 0.017 0.000 1.248 200 C CA 0.947 59.980 59.018 0.026 0.000 1.742 200 C CB -1.271 26.530 27.740 0.102 0.000 2.017 200 C HN 0.597 nan 8.230 nan 0.000 0.481 201 A N 0.247 123.082 122.820 0.025 0.000 1.873 201 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 201 A C 2.011 179.607 177.584 0.019 0.000 1.193 201 A CA 2.171 54.217 52.037 0.015 0.000 0.629 201 A CB -0.845 18.166 19.000 0.019 0.000 0.826 201 A HN 0.795 nan 8.150 nan 0.000 0.447 202 E N -0.589 119.625 120.200 0.023 0.000 2.077 202 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 202 E C 2.027 178.636 176.600 0.016 0.000 0.989 202 E CA 1.325 57.740 56.400 0.025 0.000 0.800 202 E CB -0.288 29.428 29.700 0.026 0.000 0.746 202 E HN 0.404 nan 8.360 nan 0.000 0.452 203 V N 1.141 121.054 119.914 -0.001 0.000 2.307 203 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 203 V C 2.313 178.411 176.094 0.007 0.000 1.045 203 V CA 2.130 64.424 62.300 -0.010 0.000 1.024 203 V CB -0.736 31.058 31.823 -0.048 0.000 0.651 203 V HN 0.336 nan 8.190 nan 0.000 0.449 204 T N -0.216 114.344 114.554 0.010 0.000 2.684 204 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 204 T C 1.805 176.527 174.700 0.037 0.000 1.036 204 T CA 1.935 64.050 62.100 0.025 0.000 1.148 204 T CB -0.284 68.600 68.868 0.027 0.000 0.863 204 T HN 0.593 nan 8.240 nan 0.000 0.436 205 E N 0.557 120.777 120.200 0.034 0.000 2.110 205 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 205 E C 2.630 179.262 176.600 0.052 0.000 0.988 205 E CA 0.725 57.151 56.400 0.043 0.000 0.804 205 E CB -0.070 29.654 29.700 0.040 0.000 0.745 205 E HN 0.384 nan 8.360 nan 0.000 0.458 206 R N 0.353 120.879 120.500 0.044 0.000 2.081 206 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 206 R C 2.450 178.782 176.300 0.053 0.000 1.131 206 R CA 1.095 57.223 56.100 0.045 0.000 0.960 206 R CB -0.386 29.934 30.300 0.033 0.000 0.856 206 R HN 0.070 nan 8.270 nan 0.000 0.436 207 V N 1.709 121.651 119.914 0.047 0.000 2.307 207 V HA -0.219 3.900 4.120 -0.000 0.000 0.245 207 V C 2.363 178.500 176.094 0.073 0.000 1.045 207 V CA 1.627 63.956 62.300 0.048 0.000 1.024 207 V CB -0.397 31.446 31.823 0.035 0.000 0.651 207 V HN 0.280 nan 8.190 nan 0.000 0.449 208 L N -0.010 121.273 121.223 0.100 0.000 2.083 208 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 208 L C 2.741 179.764 176.870 0.255 0.000 1.083 208 L CA 1.466 56.420 54.840 0.191 0.000 0.752 208 L CB -0.876 41.297 42.059 0.190 0.000 0.899 208 L HN 0.372 nan 8.230 nan 0.000 0.433 209 A N 0.331 123.245 122.820 0.157 0.000 1.883 209 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 209 A C 2.575 180.244 177.584 0.142 0.000 1.186 209 A CA 1.885 54.010 52.037 0.146 0.000 0.624 209 A CB -0.739 18.317 19.000 0.093 0.000 0.822 209 A HN 0.400 nan 8.150 nan 0.000 0.444 210 A N -0.671 122.209 122.820 0.100 0.000 1.883 210 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 210 A C 2.257 179.872 177.584 0.052 0.000 1.186 210 A CA 1.921 54.002 52.037 0.073 0.000 0.624 210 A CB -0.993 18.039 19.000 0.054 0.000 0.822 210 A HN 0.417 nan 8.150 nan 0.000 0.444 211 V N -1.471 118.459 119.914 0.027 0.000 2.343 211 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 211 V C 2.301 178.279 176.094 -0.193 0.000 1.051 211 V CA 2.041 64.277 62.300 -0.107 0.000 1.036 211 V CB -0.905 30.811 31.823 -0.180 0.000 0.654 211 V HN 0.567 nan 8.190 nan 0.000 0.451 212 F N 0.372 120.322 119.950 -0.000 0.000 2.259 212 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 212 F C 2.340 178.150 175.800 0.017 0.000 1.088 212 F CA 1.656 59.657 58.000 0.002 0.000 1.358 212 F CB -0.336 38.666 39.000 0.003 0.000 1.040 212 F HN 0.063 nan 8.300 nan 0.000 0.505 213 K N 1.099 121.596 120.400 0.162 0.000 2.057 213 K HA -0.083 4.236 4.320 -0.000 0.000 0.207 213 K C 2.079 178.731 176.600 0.086 0.000 1.049 213 K CA 1.539 57.894 56.287 0.114 0.000 0.931 213 K CB -0.751 31.807 32.500 0.097 0.000 0.714 213 K HN 0.101 nan 8.250 nan 0.000 0.440 214 A N 0.837 123.692 122.820 0.058 0.000 1.902 214 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 214 A C 2.262 179.873 177.584 0.045 0.000 1.181 214 A CA 1.645 53.723 52.037 0.069 0.000 0.623 214 A CB -0.757 18.234 19.000 -0.014 0.000 0.818 214 A HN 0.328 nan 8.150 nan 0.000 0.443 215 L N -0.105 121.080 121.223 -0.063 0.000 2.042 215 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 215 L C 2.647 179.530 176.870 0.023 0.000 1.076 215 L CA 1.604 56.395 54.840 -0.081 0.000 0.749 215 L CB -0.696 41.258 42.059 -0.176 0.000 0.893 215 L HN 0.557 nan 8.230 nan 0.000 0.432 216 N N 0.233 118.970 118.700 0.061 0.000 2.084 216 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 216 N C 1.383 176.928 175.510 0.057 0.000 1.030 216 N CA 1.700 54.791 53.050 0.068 0.000 0.849 216 N CB -0.034 38.502 38.487 0.082 0.000 1.012 216 N HN 0.276 nan 8.380 nan 0.000 0.423 217 D N -0.131 120.315 120.400 0.077 0.000 2.182 217 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 217 D C 1.107 177.385 176.300 -0.037 0.000 0.986 217 D CA 1.035 55.055 54.000 0.033 0.000 0.847 217 D CB -0.418 40.420 40.800 0.063 0.000 0.942 217 D HN 0.530 nan 8.370 nan 0.000 0.467 218 H N 0.130 119.164 119.070 -0.060 0.000 2.526 218 H HA 0.148 4.704 4.556 -0.000 0.000 0.274 218 H C 0.176 175.457 175.328 -0.078 0.000 0.999 218 H CA 0.103 56.099 56.048 -0.087 0.000 1.157 218 H CB 0.458 30.135 29.762 -0.143 0.000 1.407 218 H HN 0.081 nan 8.280 nan 0.000 0.568 219 K N 0.341 120.760 120.400 0.032 0.000 3.125 219 K HA -0.124 4.196 4.320 -0.000 0.000 0.268 219 K C -0.536 176.059 176.600 -0.008 0.000 1.078 219 K CA 0.039 56.328 56.287 0.004 0.000 0.775 219 K CB -1.652 30.839 32.500 -0.016 0.000 1.253 219 K HN -0.006 nan 8.250 nan 0.000 0.486 220 V N 1.467 121.374 119.914 -0.011 0.000 2.530 220 V HA 0.096 4.216 4.120 -0.000 0.000 0.282 220 V C 0.511 176.594 176.094 -0.019 0.000 1.048 220 V CA -0.479 61.794 62.300 -0.044 0.000 0.997 220 V CB 1.114 32.884 31.823 -0.088 0.000 0.987 220 V HN 0.256 nan 8.190 nan 0.000 0.477 221 L N 6.035 127.243 121.223 -0.025 0.000 2.342 221 L HA 0.259 4.599 4.340 -0.000 0.000 0.285 221 L C 0.963 177.839 176.870 0.010 0.000 1.095 221 L CA 0.614 55.452 54.840 -0.003 0.000 0.843 221 L CB 0.203 42.256 42.059 -0.010 0.000 1.201 221 L HN 0.596 nan 8.230 nan 0.000 0.445 222 L N 2.694 123.943 121.223 0.043 0.000 2.131 222 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 222 L C 1.775 178.683 176.870 0.063 0.000 1.092 222 L CA 0.963 55.849 54.840 0.077 0.000 0.759 222 L CB -0.215 41.924 42.059 0.133 0.000 0.903 222 L HN 0.681 nan 8.230 nan 0.000 0.435 223 E N 0.175 120.404 120.200 0.049 0.000 2.209 223 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 223 E C 1.609 178.227 176.600 0.029 0.000 0.993 223 E CA 1.169 57.594 56.400 0.042 0.000 0.819 223 E CB -0.213 29.507 29.700 0.033 0.000 0.745 223 E HN 0.426 nan 8.360 nan 0.000 0.477 224 G N -0.921 107.890 108.800 0.017 0.000 3.936 224 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 224 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 224 G C -0.313 174.586 174.900 -0.002 0.000 1.121 224 G CA 0.260 45.365 45.100 0.009 0.000 0.899 224 G HN 0.262 nan 8.290 nan 0.000 0.542 225 A N -0.141 122.680 122.820 0.001 0.000 2.569 225 A HA 0.930 5.250 4.320 -0.000 0.000 0.290 225 A C -1.373 176.204 177.584 -0.011 0.000 1.136 225 A CA -0.607 51.422 52.037 -0.013 0.000 0.710 225 A CB 1.529 20.511 19.000 -0.029 0.000 1.303 225 A HN 0.256 nan 8.150 nan 0.000 0.413 226 L N -0.092 121.118 121.223 -0.021 0.000 2.376 226 L HA 0.652 4.992 4.340 -0.000 0.000 0.258 226 L C -1.296 175.545 176.870 -0.048 0.000 1.013 226 L CA -0.798 54.011 54.840 -0.051 0.000 0.822 226 L CB 2.145 44.151 42.059 -0.089 0.000 1.388 226 L HN 0.662 nan 8.230 nan 0.000 0.413 227 L N 2.076 123.243 121.223 -0.094 0.000 2.329 227 L HA 0.501 4.840 4.340 -0.000 0.000 0.279 227 L C -0.560 176.221 176.870 -0.149 0.000 1.014 227 L CA -0.117 54.664 54.840 -0.098 0.000 0.814 227 L CB 1.409 43.419 42.059 -0.082 0.000 1.257 227 L HN 0.553 nan 8.230 nan 0.000 0.424 228 K N 6.771 127.121 120.400 -0.082 0.000 2.592 228 K HA 0.531 4.851 4.320 -0.000 0.000 0.212 228 K C -2.783 173.813 176.600 -0.008 0.000 1.013 228 K CA -1.530 54.720 56.287 -0.061 0.000 1.034 228 K CB 1.011 33.519 32.500 0.014 0.000 1.292 228 K HN 0.378 nan 8.250 nan 0.000 0.521 229 P HA 0.195 nan 4.420 nan 0.000 0.285 229 P C -1.286 176.136 177.300 0.203 0.000 1.280 229 P CA -0.750 62.392 63.100 0.070 0.000 0.862 229 P CB 0.884 32.610 31.700 0.043 0.000 1.153 230 N N 0.534 119.334 118.700 0.167 0.000 2.453 230 N HA 0.159 4.899 4.740 -0.000 0.000 0.253 230 N C 0.405 176.037 175.510 0.204 0.000 1.252 230 N CA -0.388 52.765 53.050 0.171 0.000 0.917 230 N CB -0.091 38.453 38.487 0.095 0.000 1.117 230 N HN 0.301 nan 8.380 nan 0.000 0.442 231 M N 0.543 120.204 119.600 0.101 0.000 2.207 231 M HA 0.077 4.557 4.480 -0.000 0.000 0.311 231 M C -0.329 175.938 176.300 -0.055 0.000 1.127 231 M CA -0.592 54.656 55.300 -0.087 0.000 1.181 231 M CB 0.624 33.062 32.600 -0.270 0.000 1.409 231 M HN 0.325 nan 8.290 nan 0.000 0.461 232 V N 1.752 121.609 119.914 -0.096 0.000 2.353 232 V HA 0.309 4.429 4.120 -0.000 0.000 0.264 232 V C 0.325 176.359 176.094 -0.101 0.000 1.049 232 V CA -0.201 62.062 62.300 -0.062 0.000 0.896 232 V CB 0.111 31.902 31.823 -0.052 0.000 1.025 232 V HN 0.997 nan 8.190 nan 0.000 0.475 233 T N 1.981 116.504 114.554 -0.052 0.000 2.883 233 T HA 0.566 4.915 4.350 -0.000 0.000 0.296 233 T C -0.480 174.222 174.700 0.004 0.000 1.117 233 T CA -0.926 61.135 62.100 -0.065 0.000 1.006 233 T CB 2.056 70.876 68.868 -0.079 0.000 1.191 233 T HN 0.550 nan 8.240 nan 0.000 0.508 234 Q N 1.305 121.089 119.800 -0.027 0.000 2.492 234 Q HA 0.351 4.691 4.340 -0.000 0.000 0.238 234 Q C 0.598 176.495 176.000 -0.172 0.000 1.045 234 Q CA -0.163 55.600 55.803 -0.067 0.000 0.934 234 Q CB -0.438 28.255 28.738 -0.075 0.000 1.276 234 Q HN 1.061 nan 8.270 nan 0.000 0.521 235 G N 0.332 108.813 108.800 -0.532 0.000 2.614 235 G HA2 0.234 4.194 3.960 -0.000 0.000 0.239 235 G HA3 0.234 4.194 3.960 -0.000 0.000 0.239 235 G C 0.913 175.659 174.900 -0.256 0.000 1.240 235 G CA -0.155 44.558 45.100 -0.644 0.000 0.842 235 G HN 0.488 nan 8.290 nan 0.000 0.584 236 V N 0.922 120.749 119.914 -0.146 0.000 2.392 236 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 236 V C 1.825 177.874 176.094 -0.075 0.000 1.059 236 V CA 2.148 64.402 62.300 -0.076 0.000 1.051 236 V CB -0.269 31.532 31.823 -0.037 0.000 0.658 236 V HN 0.646 nan 8.190 nan 0.000 0.455 237 D N -1.421 118.926 120.400 -0.090 0.000 2.340 237 D HA 0.108 4.748 4.640 -0.000 0.000 0.217 237 D C 0.628 176.883 176.300 -0.074 0.000 1.081 237 D CA 0.045 54.007 54.000 -0.064 0.000 0.842 237 D CB -0.128 40.647 40.800 -0.043 0.000 0.934 237 D HN 0.436 nan 8.370 nan 0.000 0.511 238 C N 1.634 120.866 119.300 -0.114 0.000 2.648 238 C HA 0.081 4.541 4.460 -0.000 0.000 0.419 238 C C 1.703 176.659 174.990 -0.057 0.000 1.352 238 C CA -0.176 58.784 59.018 -0.096 0.000 1.816 238 C CB -0.074 27.586 27.740 -0.134 0.000 2.598 238 C HN 0.210 nan 8.230 nan 0.000 0.598 239 K N 2.251 122.628 120.400 -0.038 0.000 2.426 239 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 239 K C -0.122 176.466 176.600 -0.020 0.000 1.028 239 K CA 0.447 56.719 56.287 -0.025 0.000 1.047 239 K CB 0.085 32.575 32.500 -0.017 0.000 0.821 239 K HN 0.711 nan 8.250 nan 0.000 0.513 240 D N 2.035 122.423 120.400 -0.021 0.000 2.359 240 D HA 0.077 4.717 4.640 -0.000 0.000 0.230 240 D C -0.135 176.156 176.300 -0.015 0.000 1.118 240 D CA 0.071 54.062 54.000 -0.014 0.000 0.844 240 D CB 1.313 42.108 40.800 -0.009 0.000 1.059 240 D HN -0.004 nan 8.370 nan 0.000 0.493 241 K N 3.433 123.828 120.400 -0.009 0.000 2.284 241 K HA 0.384 4.704 4.320 -0.000 0.000 0.287 241 K C -2.108 174.494 176.600 0.004 0.000 1.081 241 K CA -1.289 54.997 56.287 -0.002 0.000 0.910 241 K CB 0.000 32.501 32.500 0.000 0.000 1.088 241 K HN 0.329 nan 8.250 nan 0.000 0.478 242 P HA 0.491 nan 4.420 nan 0.000 0.278 242 P C -0.235 177.081 177.300 0.026 0.000 1.258 242 P CA -0.471 62.636 63.100 0.011 0.000 0.811 242 P CB 1.225 32.928 31.700 0.004 0.000 1.063 243 A N 2.598 125.432 122.820 0.023 0.000 2.483 243 A HA 0.241 4.561 4.320 -0.000 0.000 0.238 243 A C -1.280 176.343 177.584 0.066 0.000 1.070 243 A CA -0.816 51.242 52.037 0.035 0.000 0.770 243 A CB -0.977 18.035 19.000 0.019 0.000 1.008 243 A HN 0.386 nan 8.150 nan 0.000 0.497 244 P HA -0.181 nan 4.420 nan 0.000 0.217 244 P C 1.069 178.440 177.300 0.118 0.000 1.148 244 P CA 1.404 64.610 63.100 0.177 0.000 0.828 244 P CB 0.145 31.917 31.700 0.120 0.000 0.783 245 Q N -1.367 118.476 119.800 0.072 0.000 2.124 245 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 245 Q C 2.094 178.137 176.000 0.072 0.000 0.977 245 Q CA 1.917 57.757 55.803 0.063 0.000 0.850 245 Q CB -1.535 27.224 28.738 0.036 0.000 0.901 245 Q HN 0.248 nan 8.270 nan 0.000 0.429 246 T N -0.277 114.307 114.554 0.050 0.000 2.812 246 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 246 T C 1.906 176.629 174.700 0.038 0.000 1.042 246 T CA 1.111 63.246 62.100 0.058 0.000 1.140 246 T CB -0.260 68.623 68.868 0.026 0.000 0.870 246 T HN 0.036 nan 8.240 nan 0.000 0.445 247 V N 1.617 121.510 119.914 -0.036 0.000 2.332 247 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 247 V C 2.840 178.859 176.094 -0.124 0.000 1.055 247 V CA 2.003 64.208 62.300 -0.159 0.000 1.038 247 V CB -1.414 30.145 31.823 -0.441 0.000 0.651 247 V HN 0.595 nan 8.190 nan 0.000 0.450 248 G N -0.731 108.048 108.800 -0.036 0.000 2.459 248 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 248 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 248 G C 1.562 176.472 174.900 0.017 0.000 1.183 248 G CA 1.190 46.290 45.100 -0.000 0.000 0.776 248 G HN 0.485 nan 8.290 nan 0.000 0.552 249 F N 1.129 121.044 119.950 -0.058 0.000 2.102 249 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 249 F C 2.450 178.189 175.800 -0.103 0.000 1.105 249 F CA 1.197 59.146 58.000 -0.086 0.000 1.239 249 F CB -0.231 38.686 39.000 -0.137 0.000 0.991 249 F HN 0.036 nan 8.300 nan 0.000 0.474 250 L N -0.585 120.536 121.223 -0.169 0.000 2.141 250 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 250 L C 2.258 178.997 176.870 -0.219 0.000 1.094 250 L CA 1.495 56.197 54.840 -0.230 0.000 0.763 250 L CB -0.986 41.048 42.059 -0.042 0.000 0.908 250 L HN 0.171 nan 8.230 nan 0.000 0.437 251 T N -1.413 113.041 114.554 -0.167 0.000 2.701 251 T HA -0.198 4.152 4.350 -0.000 0.000 0.263 251 T C 2.127 176.792 174.700 -0.059 0.000 1.040 251 T CA 1.621 63.657 62.100 -0.108 0.000 1.147 251 T CB -0.182 68.582 68.868 -0.173 0.000 0.865 251 T HN 0.289 nan 8.240 nan 0.000 0.426 252 S N 1.044 116.697 115.700 -0.078 0.000 2.359 252 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 252 S C 2.224 176.813 174.600 -0.018 0.000 1.039 252 S CA 1.563 59.789 58.200 0.043 0.000 1.042 252 S CB -0.317 62.965 63.200 0.137 0.000 0.915 252 S HN 0.410 nan 8.310 nan 0.000 0.439 253 R N 0.396 120.706 120.500 -0.318 0.000 2.081 253 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 253 R C 2.468 178.713 176.300 -0.091 0.000 1.131 253 R CA 1.359 57.273 56.100 -0.310 0.000 0.960 253 R CB -0.759 29.134 30.300 -0.679 0.000 0.856 253 R HN 0.504 nan 8.270 nan 0.000 0.436 254 A N 1.116 123.885 122.820 -0.085 0.000 1.908 254 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 254 A C 2.203 179.792 177.584 0.009 0.000 1.181 254 A CA 1.330 53.356 52.037 -0.019 0.000 0.627 254 A CB -0.512 18.481 19.000 -0.012 0.000 0.818 254 A HN 0.334 nan 8.150 nan 0.000 0.445 255 L N -1.383 119.852 121.223 0.019 0.000 2.072 255 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 255 L C 2.810 179.788 176.870 0.180 0.000 1.079 255 L CA 1.265 56.088 54.840 -0.028 0.000 0.752 255 L CB -0.490 41.472 42.059 -0.161 0.000 0.906 255 L HN 0.312 nan 8.230 nan 0.000 0.436 256 R N 0.051 120.752 120.500 0.335 0.000 2.152 256 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 256 R C 2.273 178.683 176.300 0.184 0.000 1.117 256 R CA 0.988 57.296 56.100 0.348 0.000 0.981 256 R CB -0.214 30.237 30.300 0.251 0.000 0.870 256 R HN 0.349 nan 8.270 nan 0.000 0.451 257 R N -0.371 120.200 120.500 0.117 0.000 2.276 257 R HA -0.031 4.309 4.340 -0.000 0.000 0.203 257 R C 1.527 177.854 176.300 0.046 0.000 1.017 257 R CA 1.561 57.710 56.100 0.082 0.000 1.010 257 R CB 0.269 30.614 30.300 0.075 0.000 0.900 257 R HN 0.337 nan 8.270 nan 0.000 0.469 258 T N -5.162 109.397 114.554 0.007 0.000 3.051 258 T HA 0.179 4.529 4.350 -0.000 0.000 0.254 258 T C 0.345 174.860 174.700 -0.308 0.000 0.916 258 T CA -0.333 61.720 62.100 -0.078 0.000 0.894 258 T CB 0.459 69.307 68.868 -0.034 0.000 1.251 258 T HN -0.181 nan 8.240 nan 0.000 0.517 259 V N 4.411 124.132 119.914 -0.322 0.000 2.333 259 V HA 0.456 4.576 4.120 -0.000 0.000 0.274 259 V C -2.547 173.470 176.094 -0.128 0.000 1.028 259 V CA -2.093 59.795 62.300 -0.687 0.000 0.851 259 V CB 0.938 32.288 31.823 -0.788 0.000 1.000 259 V HN 0.233 nan 8.190 nan 0.000 0.456 260 P HA 0.147 nan 4.420 nan 0.000 0.269 260 P C -1.909 175.543 177.300 0.253 0.000 1.215 260 P CA -1.218 61.909 63.100 0.045 0.000 0.780 260 P CB 0.210 31.916 31.700 0.009 0.000 0.898 261 P HA -0.111 nan 4.420 nan 0.000 0.226 261 P C 0.933 178.319 177.300 0.143 0.000 1.153 261 P CA 1.065 64.211 63.100 0.077 0.000 0.777 261 P CB -0.284 31.362 31.700 -0.091 0.000 0.794 262 A N -0.230 122.665 122.820 0.126 0.000 2.067 262 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 262 A C 1.211 178.882 177.584 0.145 0.000 1.158 262 A CA 0.281 52.382 52.037 0.106 0.000 0.661 262 A CB -1.278 17.769 19.000 0.078 0.000 0.801 262 A HN 0.230 nan 8.150 nan 0.000 0.452 263 L N 0.981 122.331 121.223 0.210 0.000 2.462 263 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 263 L C -1.407 175.596 176.870 0.222 0.000 1.166 263 L CA -1.216 53.733 54.840 0.182 0.000 0.880 263 L CB 0.806 42.944 42.059 0.132 0.000 1.142 263 L HN 0.013 nan 8.230 nan 0.000 0.473 264 P HA 0.160 nan 4.420 nan 0.000 0.227 264 P C 0.067 177.430 177.300 0.106 0.000 1.161 264 P CA 0.548 63.713 63.100 0.109 0.000 0.788 264 P CB 0.447 32.172 31.700 0.042 0.000 0.822 265 G N -1.039 107.779 108.800 0.030 0.000 2.759 265 G HA2 0.459 4.419 3.960 -0.000 0.000 0.297 265 G HA3 0.459 4.419 3.960 -0.000 0.000 0.297 265 G C -1.984 172.799 174.900 -0.194 0.000 1.434 265 G CA -0.227 44.840 45.100 -0.056 0.000 0.980 265 G HN -0.167 nan 8.290 nan 0.000 0.531 266 V N 3.506 123.243 119.914 -0.295 0.000 2.350 266 V HA 0.511 4.631 4.120 -0.000 0.000 0.285 266 V C -0.393 175.364 176.094 -0.562 0.000 1.014 266 V CA -0.698 61.300 62.300 -0.503 0.000 0.831 266 V CB 1.427 32.818 31.823 -0.720 0.000 1.000 266 V HN 0.719 nan 8.190 nan 0.000 0.433 267 M N 5.628 124.948 119.600 -0.467 0.000 2.036 267 M HA 0.501 4.981 4.480 -0.000 0.000 0.337 267 M C -0.749 175.402 176.300 -0.248 0.000 1.012 267 M CA -0.442 54.650 55.300 -0.346 0.000 0.962 267 M CB 0.610 33.054 32.600 -0.259 0.000 1.423 267 M HN 0.312 nan 8.290 nan 0.000 0.405 268 F N 3.569 123.533 119.950 0.023 0.000 2.518 268 F HA 0.248 4.775 4.527 -0.000 0.000 0.359 268 F C 0.740 176.693 175.800 0.255 0.000 1.118 268 F CA -0.513 57.565 58.000 0.131 0.000 1.287 268 F CB 0.348 39.465 39.000 0.196 0.000 1.132 268 F HN 0.489 nan 8.300 nan 0.000 0.587 269 L N 0.501 121.973 121.223 0.414 0.000 2.399 269 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 269 L C 0.717 177.778 176.870 0.318 0.000 1.114 269 L CA -0.035 55.017 54.840 0.353 0.000 0.804 269 L CB 1.042 43.223 42.059 0.205 0.000 1.146 269 L HN 0.604 nan 8.230 nan 0.000 0.451 270 S N -0.512 115.274 115.700 0.144 0.000 2.512 270 S HA 0.487 4.957 4.470 -0.000 0.000 0.216 270 S C 1.166 175.743 174.600 -0.039 0.000 1.006 270 S CA 0.040 58.199 58.200 -0.068 0.000 0.915 270 S CB -0.553 62.334 63.200 -0.521 0.000 0.824 270 S HN 1.643 nan 8.310 nan 0.000 0.497 271 G N 1.869 110.673 108.800 0.006 0.000 2.622 271 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.307 271 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.307 271 G C 0.872 175.761 174.900 -0.019 0.000 1.226 271 G CA 0.176 45.280 45.100 0.007 0.000 0.997 271 G HN 1.313 nan 8.290 nan 0.000 0.551 272 G N 0.419 109.210 108.800 -0.014 0.000 2.985 272 G HA2 0.385 4.345 3.960 -0.000 0.000 0.209 272 G HA3 0.385 4.345 3.960 -0.000 0.000 0.209 272 G C 0.764 175.643 174.900 -0.036 0.000 1.165 272 G CA 1.009 46.096 45.100 -0.022 0.000 0.776 272 G HN 0.773 nan 8.290 nan 0.000 0.541 273 Q N 1.197 120.968 119.800 -0.048 0.000 2.392 273 Q HA 0.309 4.649 4.340 -0.000 0.000 0.262 273 Q C 0.790 176.732 176.000 -0.095 0.000 1.003 273 Q CA -0.211 55.556 55.803 -0.061 0.000 0.888 273 Q CB 0.968 29.672 28.738 -0.056 0.000 1.260 273 Q HN 0.372 nan 8.270 nan 0.000 0.435 274 S N 1.151 116.798 115.700 -0.089 0.000 2.589 274 S HA -0.014 4.456 4.470 -0.000 0.000 0.265 274 S C 0.731 175.257 174.600 -0.123 0.000 1.342 274 S CA -0.394 57.751 58.200 -0.091 0.000 1.005 274 S CB 0.816 63.968 63.200 -0.079 0.000 0.909 274 S HN 0.692 nan 8.310 nan 0.000 0.555 275 E N 1.159 121.298 120.200 -0.101 0.000 2.070 275 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 275 E C 2.258 178.794 176.600 -0.108 0.000 1.004 275 E CA 1.752 58.090 56.400 -0.103 0.000 0.805 275 E CB -0.304 29.360 29.700 -0.061 0.000 0.744 275 E HN 0.702 nan 8.360 nan 0.000 0.451 276 S N 0.229 115.870 115.700 -0.099 0.000 2.355 276 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 276 S C 1.882 176.392 174.600 -0.150 0.000 1.031 276 S CA 0.888 59.025 58.200 -0.105 0.000 0.993 276 S CB -0.049 63.096 63.200 -0.091 0.000 0.859 276 S HN 0.199 nan 8.310 nan 0.000 0.453 277 M N 1.320 120.804 119.600 -0.192 0.000 2.213 277 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 277 M C 2.403 178.519 176.300 -0.306 0.000 1.062 277 M CA 1.097 56.195 55.300 -0.337 0.000 1.105 277 M CB -1.611 30.801 32.600 -0.313 0.000 1.385 277 M HN 0.372 nan 8.290 nan 0.000 0.417 278 A N -0.422 122.288 122.820 -0.184 0.000 1.902 278 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 278 A C 2.304 179.907 177.584 0.032 0.000 1.181 278 A CA 2.249 54.198 52.037 -0.146 0.000 0.623 278 A CB -0.996 17.706 19.000 -0.497 0.000 0.818 278 A HN 0.471 nan 8.150 nan 0.000 0.443 279 T N -0.881 113.669 114.554 -0.007 0.000 2.770 279 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 279 T C 2.079 176.777 174.700 -0.002 0.000 1.039 279 T CA 1.443 63.557 62.100 0.023 0.000 1.142 279 T CB -0.207 68.638 68.868 -0.038 0.000 0.868 279 T HN 0.611 nan 8.240 nan 0.000 0.435 280 R N 0.283 120.739 120.500 -0.073 0.000 2.073 280 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 280 R C 2.216 178.512 176.300 -0.005 0.000 1.134 280 R CA 1.754 57.809 56.100 -0.076 0.000 0.952 280 R CB -0.391 29.813 30.300 -0.161 0.000 0.850 280 R HN 0.600 nan 8.270 nan 0.000 0.433 281 H N -0.434 118.616 119.070 -0.032 0.000 2.321 281 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 281 H C 2.017 177.301 175.328 -0.073 0.000 1.087 281 H CA 1.177 57.188 56.048 -0.062 0.000 1.319 281 H CB 0.008 29.713 29.762 -0.095 0.000 1.379 281 H HN 0.146 nan 8.280 nan 0.000 0.501 282 L N 1.386 122.670 121.223 0.101 0.000 2.013 282 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 282 L C 1.944 178.861 176.870 0.079 0.000 1.073 282 L CA 1.830 56.717 54.840 0.078 0.000 0.753 282 L CB -0.805 41.360 42.059 0.176 0.000 0.890 282 L HN 0.196 nan 8.230 nan 0.000 0.432 283 N N -0.703 118.040 118.700 0.072 0.000 2.104 283 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 283 N C 1.744 177.297 175.510 0.071 0.000 1.024 283 N CA 1.499 54.588 53.050 0.065 0.000 0.853 283 N CB -0.059 38.452 38.487 0.041 0.000 1.008 283 N HN 0.375 nan 8.380 nan 0.000 0.424 284 E N 0.107 120.349 120.200 0.070 0.000 2.150 284 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 284 E C 2.107 178.755 176.600 0.080 0.000 0.985 284 E CA 0.563 57.009 56.400 0.077 0.000 0.814 284 E CB -0.167 29.585 29.700 0.087 0.000 0.752 284 E HN 0.554 nan 8.360 nan 0.000 0.466 285 I N 1.542 122.139 120.570 0.046 0.000 2.202 285 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 285 I C 2.144 178.329 176.117 0.113 0.000 1.091 285 I CA 0.861 62.179 61.300 0.030 0.000 1.368 285 I CB -0.277 37.675 38.000 -0.079 0.000 1.058 285 I HN 0.039 nan 8.210 nan 0.000 0.410 286 N N 0.922 119.694 118.700 0.120 0.000 2.244 286 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 286 N C 1.773 177.403 175.510 0.200 0.000 1.016 286 N CA 1.206 54.359 53.050 0.172 0.000 0.866 286 N CB -0.070 38.502 38.487 0.141 0.000 0.980 286 N HN 0.382 nan 8.380 nan 0.000 0.430 287 K N 0.489 120.977 120.400 0.147 0.000 2.155 287 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 287 K C 2.193 178.873 176.600 0.132 0.000 1.052 287 K CA 0.964 57.323 56.287 0.120 0.000 0.948 287 K CB -0.025 32.528 32.500 0.088 0.000 0.728 287 K HN 0.385 nan 8.250 nan 0.000 0.448 288 C N 0.202 119.606 119.300 0.173 0.000 2.522 288 C HA 0.190 4.650 4.460 -0.000 0.000 0.271 288 C C 0.562 175.642 174.990 0.149 0.000 1.425 288 C CA -0.596 58.527 59.018 0.175 0.000 1.751 288 C CB -0.993 26.884 27.740 0.228 0.000 1.775 288 C HN 0.218 nan 8.230 nan 0.000 0.557 289 N N -0.826 117.943 118.700 0.116 0.000 3.185 289 N HA 0.420 5.160 4.740 -0.000 0.000 0.238 289 N C -1.357 174.003 175.510 -0.249 0.000 1.451 289 N CA 0.185 53.163 53.050 -0.119 0.000 0.888 289 N CB 1.483 39.782 38.487 -0.312 0.000 1.413 289 N HN 0.392 nan 8.380 nan 0.000 0.511 290 K N 0.534 120.755 120.400 -0.299 0.000 2.174 290 K HA 0.563 4.883 4.320 -0.000 0.000 0.275 290 K C -0.909 175.375 176.600 -0.527 0.000 1.015 290 K CA 0.121 56.252 56.287 -0.259 0.000 0.933 290 K CB 0.019 32.432 32.500 -0.144 0.000 1.025 290 K HN 0.683 nan 8.250 nan 0.000 0.463 291 H N 0.942 119.925 119.070 -0.145 0.000 2.851 291 H HA 0.413 4.969 4.556 -0.000 0.000 0.372 291 H C -1.757 173.292 175.328 -0.465 0.000 1.158 291 H CA -1.455 54.381 56.048 -0.352 0.000 1.159 291 H CB 2.444 32.098 29.762 -0.180 0.000 1.757 291 H HN 0.564 nan 8.280 nan 0.000 0.546 292 P HA 0.048 nan 4.420 nan 0.000 0.261 292 P C -0.780 176.238 177.300 -0.471 0.000 1.268 292 P CA 0.346 63.096 63.100 -0.582 0.000 0.833 292 P CB 0.794 32.111 31.700 -0.638 0.000 1.231 293 W N -0.678 120.643 121.300 0.034 0.000 2.882 293 W HA 0.458 5.118 4.660 -0.000 0.000 0.345 293 W C -0.388 176.120 176.519 -0.017 0.000 1.125 293 W CA -1.107 56.232 57.345 -0.010 0.000 1.167 293 W CB 0.333 29.769 29.460 -0.041 0.000 1.431 293 W HN -0.371 nan 8.180 nan 0.000 0.543 294 S N 1.608 117.441 115.700 0.222 0.000 2.558 294 S HA 0.220 4.690 4.470 -0.000 0.000 0.288 294 S C -0.142 174.523 174.600 0.108 0.000 1.318 294 S CA -0.184 58.086 58.200 0.116 0.000 1.056 294 S CB 0.257 63.461 63.200 0.007 0.000 0.853 294 S HN 0.263 nan 8.310 nan 0.000 0.505 295 L N 2.979 124.262 121.223 0.100 0.000 2.318 295 L HA 0.532 4.872 4.340 -0.000 0.000 0.277 295 L C 0.272 177.216 176.870 0.124 0.000 1.008 295 L CA -0.165 54.730 54.840 0.092 0.000 0.846 295 L CB 1.299 43.459 42.059 0.167 0.000 1.220 295 L HN 0.633 nan 8.230 nan 0.000 0.423 296 S N 2.290 118.011 115.700 0.035 0.000 3.144 296 S HA 0.744 5.214 4.470 -0.000 0.000 0.325 296 S C -1.407 173.222 174.600 0.048 0.000 1.161 296 S CA -0.465 57.757 58.200 0.037 0.000 0.920 296 S CB 1.272 64.352 63.200 -0.199 0.000 1.340 296 S HN 0.320 nan 8.310 nan 0.000 0.681 297 F N 0.438 120.246 119.950 -0.236 0.000 2.563 297 F HA 0.851 5.378 4.527 -0.000 0.000 0.316 297 F C -0.226 175.379 175.800 -0.325 0.000 1.076 297 F CA -0.792 56.899 58.000 -0.516 0.000 0.921 297 F CB 1.876 40.135 39.000 -1.236 0.000 1.209 297 F HN 0.338 nan 8.300 nan 0.000 0.462 298 S N 2.579 118.247 115.700 -0.053 0.000 2.279 298 S HA 0.461 4.931 4.470 -0.000 0.000 0.176 298 S C -1.853 172.969 174.600 0.370 0.000 1.554 298 S CA -0.356 57.898 58.200 0.091 0.000 1.242 298 S CB -0.370 62.865 63.200 0.058 0.000 1.163 298 S HN 0.526 nan 8.310 nan 0.000 0.449 299 Y N 1.416 121.895 120.300 0.297 0.000 2.360 299 Y HA 0.646 5.195 4.550 -0.000 0.000 0.337 299 Y C 1.095 177.100 175.900 0.175 0.000 1.039 299 Y CA -0.942 57.291 58.100 0.223 0.000 1.109 299 Y CB 1.684 40.267 38.460 0.206 0.000 1.201 299 Y HN 0.542 nan 8.280 nan 0.000 0.458 300 G N 2.324 111.285 108.800 0.268 0.000 2.598 300 G HA2 0.031 3.991 3.960 -0.000 0.000 0.225 300 G HA3 0.031 3.991 3.960 -0.000 0.000 0.225 300 G C 1.367 176.350 174.900 0.138 0.000 1.631 300 G CA -0.153 45.056 45.100 0.183 0.000 0.821 300 G HN 0.538 nan 8.290 nan 0.000 0.610 301 R N 0.574 121.120 120.500 0.076 0.000 2.091 301 R HA -0.048 4.292 4.340 -0.000 0.000 0.238 301 R C 2.773 179.082 176.300 0.016 0.000 1.136 301 R CA 1.334 57.458 56.100 0.039 0.000 0.959 301 R CB -0.347 29.954 30.300 0.002 0.000 0.856 301 R HN 0.344 nan 8.270 nan 0.000 0.437 302 A N 0.271 123.067 122.820 -0.040 0.000 2.121 302 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 302 A C 1.829 179.425 177.584 0.021 0.000 1.154 302 A CA 0.971 52.943 52.037 -0.109 0.000 0.679 302 A CB -0.099 18.633 19.000 -0.447 0.000 0.795 302 A HN 0.217 nan 8.150 nan 0.000 0.458 303 L N -2.138 119.154 121.223 0.115 0.000 2.664 303 L HA 0.120 4.460 4.340 -0.000 0.000 0.233 303 L C 2.073 179.014 176.870 0.118 0.000 1.113 303 L CA 0.350 55.268 54.840 0.129 0.000 0.896 303 L CB 0.212 42.389 42.059 0.197 0.000 1.163 303 L HN 0.398 nan 8.230 nan 0.000 0.497 304 Q N -1.956 117.917 119.800 0.122 0.000 2.288 304 Q HA 0.105 4.445 4.340 -0.000 0.000 0.256 304 Q C 2.052 178.134 176.000 0.138 0.000 0.835 304 Q CA 0.107 56.008 55.803 0.162 0.000 0.958 304 Q CB 0.911 29.781 28.738 0.221 0.000 1.125 304 Q HN 0.234 nan 8.270 nan 0.000 0.513 305 S N 1.079 116.830 115.700 0.084 0.000 2.359 305 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 305 S C 1.994 176.635 174.600 0.068 0.000 1.039 305 S CA 1.720 59.957 58.200 0.062 0.000 1.042 305 S CB -0.221 62.995 63.200 0.027 0.000 0.915 305 S HN 0.239 nan 8.310 nan 0.000 0.439 306 S N 0.892 116.627 115.700 0.059 0.000 2.423 306 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 306 S C 1.970 176.627 174.600 0.095 0.000 1.014 306 S CA 0.775 59.011 58.200 0.059 0.000 0.965 306 S CB -0.338 62.885 63.200 0.038 0.000 0.785 306 S HN 0.311 nan 8.310 nan 0.000 0.495 307 V N 1.917 121.907 119.914 0.127 0.000 2.307 307 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 307 V C 2.185 178.432 176.094 0.256 0.000 1.045 307 V CA 1.478 63.885 62.300 0.178 0.000 1.024 307 V CB -0.663 31.274 31.823 0.190 0.000 0.651 307 V HN 0.399 nan 8.190 nan 0.000 0.449 308 L N 0.286 121.652 121.223 0.238 0.000 2.012 308 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 308 L C 2.990 179.971 176.870 0.185 0.000 1.073 308 L CA 2.403 57.376 54.840 0.221 0.000 0.748 308 L CB -0.817 41.298 42.059 0.093 0.000 0.891 308 L HN 0.432 nan 8.230 nan 0.000 0.431 309 K N -0.590 119.875 120.400 0.108 0.000 2.097 309 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 309 K C 1.966 178.600 176.600 0.057 0.000 1.049 309 K CA 2.156 58.475 56.287 0.052 0.000 0.933 309 K CB -1.644 30.875 32.500 0.033 0.000 0.717 309 K HN 0.389 nan 8.250 nan 0.000 0.442 310 T N -0.838 113.778 114.554 0.104 0.000 2.737 310 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 310 T C 1.624 176.412 174.700 0.147 0.000 1.038 310 T CA 1.181 63.342 62.100 0.103 0.000 1.144 310 T CB -0.385 68.550 68.868 0.111 0.000 0.866 310 T HN 0.721 nan 8.240 nan 0.000 0.434 311 W N 2.652 123.960 121.300 0.013 0.000 2.333 311 W HA -0.203 4.457 4.660 -0.000 0.000 0.316 311 W C 1.099 177.595 176.519 -0.039 0.000 1.215 311 W CA 1.271 58.620 57.345 0.007 0.000 1.278 311 W CB -0.852 28.638 29.460 0.051 0.000 1.154 311 W HN 0.395 nan 8.180 nan 0.000 0.486 312 N N -0.408 118.130 118.700 -0.270 0.000 2.741 312 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 312 N C 0.613 175.606 175.510 -0.862 0.000 1.112 312 N CA 2.428 55.205 53.050 -0.456 0.000 0.750 312 N CB -1.522 36.818 38.487 -0.246 0.000 1.119 312 N HN 0.950 nan 8.380 nan 0.000 0.561 313 G N -1.969 105.718 108.800 -1.855 0.000 2.153 313 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 313 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 313 G C -0.102 174.195 174.900 -1.006 0.000 0.994 313 G CA 0.890 44.894 45.100 -1.826 0.000 0.698 313 G HN 1.323 nan 8.290 nan 0.000 0.521 314 S N -0.672 114.519 115.700 -0.849 0.000 2.532 314 S HA 0.647 5.117 4.470 -0.000 0.000 0.299 314 S C 1.424 176.062 174.600 0.063 0.000 1.105 314 S CA -0.424 57.628 58.200 -0.246 0.000 1.018 314 S CB 0.935 64.028 63.200 -0.178 0.000 1.021 314 S HN 0.134 nan 8.310 nan 0.000 0.483 315 M N 3.395 123.091 119.600 0.160 0.000 2.346 315 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 315 M C 2.104 178.483 176.300 0.132 0.000 1.064 315 M CA 1.331 56.752 55.300 0.202 0.000 1.083 315 M CB -1.571 31.110 32.600 0.135 0.000 1.399 315 M HN 0.867 nan 8.290 nan 0.000 0.435 316 S N -0.417 115.329 115.700 0.076 0.000 2.515 316 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 316 S C 1.129 175.768 174.600 0.066 0.000 0.987 316 S CA 0.622 58.854 58.200 0.053 0.000 0.936 316 S CB -0.329 62.883 63.200 0.020 0.000 0.766 316 S HN 0.438 nan 8.310 nan 0.000 0.528 317 N N 1.123 119.886 118.700 0.105 0.000 2.235 317 N HA 0.413 5.153 4.740 -0.000 0.000 0.209 317 N C 1.350 176.970 175.510 0.184 0.000 1.122 317 N CA 0.645 53.770 53.050 0.125 0.000 0.845 317 N CB 0.362 38.913 38.487 0.107 0.000 1.004 317 N HN 0.517 nan 8.380 nan 0.000 0.499 318 A N 1.095 124.023 122.820 0.181 0.000 1.873 318 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 318 A C 2.329 179.959 177.584 0.077 0.000 1.186 318 A CA 1.754 53.874 52.037 0.137 0.000 0.616 318 A CB -0.596 18.459 19.000 0.092 0.000 0.823 318 A HN 0.265 nan 8.150 nan 0.000 0.442 319 A N -0.089 122.770 122.820 0.065 0.000 1.902 319 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 319 A C 2.507 180.124 177.584 0.054 0.000 1.181 319 A CA 2.196 54.263 52.037 0.049 0.000 0.623 319 A CB -1.051 17.974 19.000 0.042 0.000 0.818 319 A HN 1.091 nan 8.150 nan 0.000 0.443 320 A N -0.245 122.613 122.820 0.063 0.000 1.933 320 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 320 A C 2.479 180.107 177.584 0.074 0.000 1.175 320 A CA 2.065 54.139 52.037 0.062 0.000 0.628 320 A CB -0.928 18.108 19.000 0.060 0.000 0.814 320 A HN 1.039 nan 8.150 nan 0.000 0.444 321 A N -0.643 122.236 122.820 0.098 0.000 1.898 321 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 321 A C 2.118 179.742 177.584 0.067 0.000 1.181 321 A CA 1.602 53.706 52.037 0.110 0.000 0.620 321 A CB -0.572 18.522 19.000 0.158 0.000 0.819 321 A HN 0.643 nan 8.150 nan 0.000 0.442 322 Q N -0.360 119.467 119.800 0.044 0.000 2.124 322 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 322 Q C 1.421 177.450 176.000 0.048 0.000 0.977 322 Q CA 1.430 57.252 55.803 0.033 0.000 0.850 322 Q CB -0.243 28.509 28.738 0.023 0.000 0.901 322 Q HN 0.589 nan 8.270 nan 0.000 0.429 323 D N 0.017 120.447 120.400 0.049 0.000 2.144 323 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 323 D C 1.968 178.294 176.300 0.043 0.000 0.984 323 D CA 0.861 54.889 54.000 0.047 0.000 0.834 323 D CB -0.068 40.756 40.800 0.041 0.000 0.955 323 D HN 0.065 nan 8.370 nan 0.000 0.465 324 V N 1.199 121.141 119.914 0.046 0.000 2.295 324 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 324 V C 2.476 178.593 176.094 0.039 0.000 1.049 324 V CA 0.977 63.302 62.300 0.041 0.000 1.024 324 V CB -0.472 31.384 31.823 0.055 0.000 0.648 324 V HN 0.139 nan 8.190 nan 0.000 0.447 325 L N -0.520 120.734 121.223 0.053 0.000 2.013 325 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 325 L C 2.326 179.230 176.870 0.056 0.000 1.073 325 L CA 2.175 57.050 54.840 0.059 0.000 0.753 325 L CB -0.634 41.462 42.059 0.061 0.000 0.890 325 L HN 0.177 nan 8.230 nan 0.000 0.432 326 M N -0.637 119.003 119.600 0.067 0.000 2.159 326 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 326 M C 2.276 178.572 176.300 -0.006 0.000 1.063 326 M CA 1.534 56.888 55.300 0.089 0.000 1.110 326 M CB -1.057 31.617 32.600 0.124 0.000 1.374 326 M HN 0.361 nan 8.290 nan 0.000 0.411 327 K N 0.548 120.939 120.400 -0.015 0.000 2.026 327 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 327 K C 1.974 178.508 176.600 -0.110 0.000 1.048 327 K CA 1.201 57.454 56.287 -0.058 0.000 0.929 327 K CB -0.082 32.402 32.500 -0.027 0.000 0.713 327 K HN 0.272 nan 8.250 nan 0.000 0.439 328 L N 0.321 121.497 121.223 -0.078 0.000 2.093 328 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 328 L C 2.637 179.401 176.870 -0.176 0.000 1.085 328 L CA 1.064 55.844 54.840 -0.098 0.000 0.755 328 L CB -0.493 41.543 42.059 -0.038 0.000 0.904 328 L HN 0.272 nan 8.230 nan 0.000 0.435 329 A N -0.398 122.337 122.820 -0.141 0.000 1.902 329 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 329 A C 2.275 179.570 177.584 -0.481 0.000 1.181 329 A CA 1.834 53.775 52.037 -0.161 0.000 0.623 329 A CB -0.557 18.506 19.000 0.104 0.000 0.818 329 A HN 0.484 nan 8.150 nan 0.000 0.443 330 Q N -0.097 119.259 119.800 -0.741 0.000 2.020 330 Q HA -0.300 4.040 4.340 -0.000 0.000 0.202 330 Q C 2.370 178.077 176.000 -0.488 0.000 0.982 330 Q CA 2.130 57.305 55.803 -1.045 0.000 0.838 330 Q CB -0.283 28.048 28.738 -0.679 0.000 0.899 330 Q HN 0.902 nan 8.270 nan 0.000 0.423 331 Q N -0.567 119.046 119.800 -0.312 0.000 2.084 331 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 331 Q C 1.540 177.420 176.000 -0.200 0.000 0.978 331 Q CA 1.474 57.159 55.803 -0.197 0.000 0.844 331 Q CB -0.336 28.318 28.738 -0.141 0.000 0.898 331 Q HN 0.361 nan 8.270 nan 0.000 0.426 332 N N 0.783 119.291 118.700 -0.319 0.000 2.188 332 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 332 N C 1.928 177.305 175.510 -0.222 0.000 1.018 332 N CA 1.374 54.143 53.050 -0.468 0.000 0.858 332 N CB -0.244 37.566 38.487 -1.128 0.000 0.989 332 N HN 0.355 nan 8.380 nan 0.000 0.426 333 S N 1.346 116.989 115.700 -0.096 0.000 2.353 333 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 333 S C 1.700 176.359 174.600 0.099 0.000 1.035 333 S CA 1.319 59.617 58.200 0.163 0.000 1.025 333 S CB -0.093 63.221 63.200 0.191 0.000 0.902 333 S HN 0.322 nan 8.310 nan 0.000 0.440 334 E N 0.842 121.046 120.200 0.006 0.000 2.077 334 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 334 E C 2.438 179.061 176.600 0.039 0.000 0.989 334 E CA 1.028 57.442 56.400 0.024 0.000 0.800 334 E CB -0.376 29.318 29.700 -0.010 0.000 0.746 334 E HN 0.652 nan 8.360 nan 0.000 0.452 335 A N 1.464 124.297 122.820 0.021 0.000 1.978 335 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 335 A C 2.293 179.936 177.584 0.100 0.000 1.170 335 A CA 1.848 53.914 52.037 0.048 0.000 0.636 335 A CB -0.645 18.373 19.000 0.030 0.000 0.810 335 A HN 0.329 nan 8.150 nan 0.000 0.448 336 S N -0.796 114.988 115.700 0.139 0.000 2.515 336 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 336 S C 1.246 175.918 174.600 0.121 0.000 0.987 336 S CA 1.002 59.303 58.200 0.168 0.000 0.936 336 S CB -0.358 62.974 63.200 0.220 0.000 0.766 336 S HN 0.435 nan 8.310 nan 0.000 0.528 337 L N 0.795 122.079 121.223 0.101 0.000 2.728 337 L HA 0.402 4.742 4.340 -0.000 0.000 0.238 337 L C 1.483 178.402 176.870 0.081 0.000 1.143 337 L CA 0.120 55.011 54.840 0.085 0.000 0.937 337 L CB -0.214 41.888 42.059 0.072 0.000 1.225 337 L HN 0.496 nan 8.230 nan 0.000 0.507 338 G N 0.337 109.189 108.800 0.086 0.000 2.249 338 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 338 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 338 G C 0.464 175.399 174.900 0.059 0.000 1.036 338 G CA 0.649 45.796 45.100 0.079 0.000 0.824 338 G HN 0.370 nan 8.290 nan 0.000 0.504 339 S N -0.770 114.960 115.700 0.050 0.000 2.809 339 S HA 0.337 4.807 4.470 -0.000 0.000 0.248 339 S C 0.400 175.016 174.600 0.025 0.000 1.071 339 S CA -0.422 57.801 58.200 0.038 0.000 1.059 339 S CB 0.600 63.825 63.200 0.041 0.000 0.923 339 S HN 0.680 nan 8.310 nan 0.000 0.516 340 L N 4.016 125.250 121.223 0.020 0.000 2.525 340 L HA 0.236 4.576 4.340 -0.000 0.000 0.278 340 L C 0.144 177.014 176.870 0.000 0.000 1.218 340 L CA 1.048 55.890 54.840 0.002 0.000 0.878 340 L CB 0.134 42.191 42.059 -0.003 0.000 1.127 340 L HN 0.327 nan 8.230 nan 0.000 0.492 357 I N 6.672 126.881 120.570 -0.603 0.000 2.339 357 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 357 I C -0.834 175.291 176.117 0.012 0.000 0.994 357 I CA -0.568 60.650 61.300 -0.136 0.000 1.191 357 I CB 0.839 38.823 38.000 -0.027 0.000 1.343 357 I HN 0.498 nan 8.210 nan 0.000 0.458 358 Y N 0.000 120.485 120.300 0.309 0.000 2.660 358 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 358 Y CA 0.000 58.289 58.100 0.315 0.000 1.940 358 Y CB 0.000 38.600 38.460 0.233 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758