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 3oid_1_A DATA FIRST_RESID 3 DATA SEQUENCE QNKCALVTGS SRGVGKAAAI RLAENGYNIV INYARSKKAA LETAEEIEKL DATA SEQUENCE GVKVLVVKAN VGQPAKIKEM FQQIDETFGR LDVFVNNAAS GVLRPVMELE DATA SEQUENCE ETHWDWTMNI NAKALLFCAQ EAAKLMEKNG GGHIVSISSL GSIRYLENYT DATA SEQUENCE TVGVSKAALE ALTRYLAVEL SPKQIIVNAV SGGAIDTDAL KHFPNREDLL DATA SEQUENCE EDARQNTPAG RMVEIKDMVD TVEFLVSSKA DMIRGQTIIV DGGRSLLVL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 3 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 4 N N 0.453 119.125 118.700 -0.047 0.000 2.489 4 N HA 0.342 5.082 4.740 0.000 0.000 0.284 4 N C -0.869 174.574 175.510 -0.113 0.000 1.158 4 N CA -0.528 52.464 53.050 -0.097 0.000 0.965 4 N CB 1.080 39.499 38.487 -0.113 0.000 1.195 4 N HN 0.313 nan 8.380 nan 0.000 0.506 5 K N 0.343 120.647 120.400 -0.160 0.000 2.336 5 K HA 0.176 4.496 4.320 0.000 0.000 0.262 5 K C -0.466 176.118 176.600 -0.027 0.000 0.992 5 K CA 0.139 56.371 56.287 -0.093 0.000 0.927 5 K CB 0.375 32.770 32.500 -0.174 0.000 0.956 5 K HN 0.435 nan 8.250 nan 0.000 0.495 6 C N 1.098 120.436 119.300 0.063 0.000 2.563 6 C HA 0.719 5.179 4.460 0.000 0.000 0.314 6 C C -0.405 174.627 174.990 0.071 0.000 1.199 6 C CA -0.726 58.248 59.018 -0.074 0.000 1.564 6 C CB 1.275 28.841 27.740 -0.290 0.000 2.173 6 C HN 0.831 nan 8.230 nan 0.000 0.485 7 A N 2.937 125.755 122.820 -0.005 0.000 2.393 7 A HA 0.817 5.137 4.320 0.000 0.000 0.306 7 A C -1.264 176.318 177.584 -0.003 0.000 1.050 7 A CA -0.392 51.614 52.037 -0.051 0.000 0.724 7 A CB 1.071 19.907 19.000 -0.274 0.000 1.248 7 A HN 0.982 nan 8.150 nan 0.000 0.424 8 L N 3.140 124.407 121.223 0.074 0.000 2.329 8 L HA 0.809 5.149 4.340 0.000 0.000 0.279 8 L C -1.571 175.395 176.870 0.161 0.000 1.014 8 L CA -0.693 54.210 54.840 0.104 0.000 0.814 8 L CB 1.706 43.822 42.059 0.095 0.000 1.257 8 L HN 0.448 nan 8.230 nan 0.000 0.424 9 V N 3.020 122.996 119.914 0.104 0.000 2.443 9 V HA 0.281 4.401 4.120 0.000 0.000 0.293 9 V C 0.349 176.509 176.094 0.110 0.000 1.021 9 V CA -0.594 61.755 62.300 0.081 0.000 0.848 9 V CB 1.818 33.652 31.823 0.019 0.000 0.998 9 V HN 0.898 nan 8.190 nan 0.000 0.424 10 T N 0.853 115.503 114.554 0.160 0.000 2.918 10 T HA 0.492 4.842 4.350 0.000 0.000 0.302 10 T C 0.995 175.747 174.700 0.087 0.000 1.045 10 T CA 0.432 62.617 62.100 0.141 0.000 1.114 10 T CB 1.217 70.207 68.868 0.203 0.000 0.965 10 T HN 2.040 nan 8.240 nan 0.000 0.540 11 G N 1.989 110.840 108.800 0.085 0.000 2.359 11 G HA2 -0.198 3.762 3.960 0.000 0.000 0.298 11 G HA3 -0.198 3.762 3.960 0.000 0.000 0.298 11 G C 0.352 175.302 174.900 0.083 0.000 1.030 11 G CA 0.104 45.256 45.100 0.087 0.000 1.149 11 G HN 1.657 nan 8.290 nan 0.000 0.512 12 S N -1.169 114.588 115.700 0.094 0.000 2.601 12 S HA 0.406 4.876 4.470 0.000 0.000 0.244 12 S C 1.848 176.488 174.600 0.067 0.000 1.001 12 S CA 0.731 58.972 58.200 0.069 0.000 0.984 12 S CB 0.713 63.949 63.200 0.060 0.000 0.842 12 S HN 1.393 nan 8.310 nan 0.000 0.474 13 S N 1.598 117.347 115.700 0.081 0.000 2.461 13 S HA 0.118 4.588 4.470 0.000 0.000 0.228 13 S C 0.780 175.395 174.600 0.026 0.000 1.005 13 S CA -0.261 57.963 58.200 0.040 0.000 0.942 13 S CB -0.293 62.928 63.200 0.035 0.000 0.776 13 S HN 0.837 nan 8.310 nan 0.000 0.514 14 R N -1.452 119.072 120.500 0.041 0.000 2.781 14 R HA 0.649 4.989 4.340 0.000 0.000 0.268 14 R C 0.624 176.946 176.300 0.036 0.000 1.047 14 R CA -0.588 55.531 56.100 0.032 0.000 0.925 14 R CB -0.136 30.184 30.300 0.034 0.000 1.246 14 R HN 0.437 nan 8.270 nan 0.000 0.456 15 G N 0.165 108.982 108.800 0.029 0.000 2.564 15 G HA2 -0.314 3.646 3.960 0.000 0.000 0.273 15 G HA3 -0.314 3.646 3.960 0.000 0.000 0.273 15 G C 0.697 175.611 174.900 0.023 0.000 1.242 15 G CA 0.193 45.312 45.100 0.030 0.000 0.951 15 G HN 0.606 nan 8.290 nan 0.000 0.564 16 V N 1.681 121.610 119.914 0.024 0.000 2.287 16 V HA -0.091 4.029 4.120 0.000 0.000 0.248 16 V C 3.271 179.371 176.094 0.010 0.000 1.053 16 V CA 3.563 65.871 62.300 0.014 0.000 1.027 16 V CB -1.415 30.416 31.823 0.014 0.000 0.646 16 V HN 1.508 nan 8.190 nan 0.000 0.447 17 G N -0.489 108.322 108.800 0.018 0.000 2.446 17 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 17 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 17 G C 1.634 176.544 174.900 0.017 0.000 1.168 17 G CA 1.175 46.285 45.100 0.016 0.000 0.771 17 G HN 0.520 nan 8.290 nan 0.000 0.551 18 K N 0.624 121.038 120.400 0.023 0.000 2.063 18 K HA 0.010 4.330 4.320 0.000 0.000 0.208 18 K C 2.724 179.330 176.600 0.011 0.000 1.048 18 K CA 1.426 57.725 56.287 0.020 0.000 0.928 18 K CB -0.339 32.172 32.500 0.019 0.000 0.713 18 K HN 0.215 nan 8.250 nan 0.000 0.442 19 A N 0.824 123.648 122.820 0.007 0.000 1.930 19 A HA -0.005 4.315 4.320 0.000 0.000 0.217 19 A C 2.284 179.866 177.584 -0.003 0.000 1.175 19 A CA 1.561 53.600 52.037 0.003 0.000 0.627 19 A CB -0.627 18.375 19.000 0.002 0.000 0.815 19 A HN 0.492 nan 8.150 nan 0.000 0.443 20 A N 0.001 122.815 122.820 -0.010 0.000 1.898 20 A HA 0.190 4.510 4.320 0.000 0.000 0.216 20 A C 2.487 180.052 177.584 -0.033 0.000 1.181 20 A CA 1.926 53.947 52.037 -0.027 0.000 0.620 20 A CB -0.969 18.006 19.000 -0.041 0.000 0.819 20 A HN 1.000 nan 8.150 nan 0.000 0.442 21 A N -0.110 122.700 122.820 -0.018 0.000 1.902 21 A HA -0.086 4.234 4.320 0.000 0.000 0.217 21 A C 2.118 179.703 177.584 0.002 0.000 1.181 21 A CA 1.551 53.581 52.037 -0.011 0.000 0.623 21 A CB -0.586 18.421 19.000 0.011 0.000 0.818 21 A HN 0.494 nan 8.150 nan 0.000 0.443 22 I N -1.233 119.342 120.570 0.007 0.000 2.202 22 I HA -0.234 3.936 4.170 0.000 0.000 0.242 22 I C 2.670 178.798 176.117 0.018 0.000 1.091 22 I CA 1.651 62.960 61.300 0.015 0.000 1.368 22 I CB -0.208 37.799 38.000 0.012 0.000 1.058 22 I HN 0.283 nan 8.210 nan 0.000 0.410 23 R N 1.361 121.867 120.500 0.009 0.000 2.083 23 R HA -0.149 4.191 4.340 0.000 0.000 0.237 23 R C 2.114 178.434 176.300 0.033 0.000 1.137 23 R CA 1.750 57.858 56.100 0.015 0.000 0.951 23 R CB -0.701 29.600 30.300 0.001 0.000 0.851 23 R HN 0.278 nan 8.270 nan 0.000 0.434 24 L N -0.321 120.906 121.223 0.007 0.000 2.083 24 L HA -0.080 4.260 4.340 0.000 0.000 0.209 24 L C 2.511 179.492 176.870 0.185 0.000 1.083 24 L CA 1.327 56.191 54.840 0.041 0.000 0.752 24 L CB -0.613 41.331 42.059 -0.192 0.000 0.899 24 L HN 0.331 nan 8.230 nan 0.000 0.433 25 A N -0.025 122.853 122.820 0.097 0.000 1.933 25 A HA -0.216 4.104 4.320 0.000 0.000 0.218 25 A C 2.145 179.774 177.584 0.074 0.000 1.175 25 A CA 1.585 53.677 52.037 0.091 0.000 0.628 25 A CB -0.425 18.606 19.000 0.053 0.000 0.814 25 A HN 0.450 nan 8.150 nan 0.000 0.444 26 E N -0.548 119.688 120.200 0.061 0.000 2.265 26 E HA -0.168 4.182 4.350 0.000 0.000 0.196 26 E C 1.159 177.787 176.600 0.047 0.000 0.996 26 E CA 0.958 57.383 56.400 0.043 0.000 0.832 26 E CB -0.117 29.603 29.700 0.033 0.000 0.756 26 E HN 0.552 nan 8.360 nan 0.000 0.491 27 N N -0.792 117.960 118.700 0.087 0.000 2.322 27 N HA 0.015 4.755 4.740 0.000 0.000 0.194 27 N C 0.500 176.006 175.510 -0.007 0.000 1.126 27 N CA 0.726 53.822 53.050 0.075 0.000 0.845 27 N CB 0.884 39.462 38.487 0.151 0.000 0.976 27 N HN 0.203 nan 8.380 nan 0.000 0.475 28 G N -0.895 107.903 108.800 -0.004 0.000 2.179 28 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 28 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 28 G C -0.387 174.425 174.900 -0.147 0.000 0.990 28 G CA -0.306 44.739 45.100 -0.091 0.000 0.646 28 G HN 0.320 nan 8.290 nan 0.000 0.517 29 Y N 1.679 121.947 120.300 -0.053 0.000 2.425 29 Y HA 0.372 4.922 4.550 0.000 0.000 0.331 29 Y C 1.272 177.104 175.900 -0.114 0.000 1.157 29 Y CA 0.038 58.087 58.100 -0.085 0.000 1.372 29 Y CB 0.385 38.800 38.460 -0.075 0.000 1.253 29 Y HN 0.270 nan 8.280 nan 0.000 0.536 30 N N 2.989 121.652 118.700 -0.062 0.000 2.453 30 N HA 0.234 4.974 4.740 0.000 0.000 0.253 30 N C -1.145 174.252 175.510 -0.189 0.000 1.252 30 N CA -0.161 52.769 53.050 -0.202 0.000 0.917 30 N CB 0.547 38.686 38.487 -0.579 0.000 1.117 30 N HN 0.318 nan 8.380 nan 0.000 0.442 31 I N 1.451 121.971 120.570 -0.084 0.000 2.545 31 I HA 0.288 4.458 4.170 0.000 0.000 0.292 31 I C -0.551 175.645 176.117 0.133 0.000 1.040 31 I CA -0.745 60.564 61.300 0.014 0.000 1.068 31 I CB 1.757 39.786 38.000 0.048 0.000 1.251 31 I HN 0.201 nan 8.210 nan 0.000 0.424 32 V N 6.078 126.064 119.914 0.121 0.000 2.347 32 V HA 0.396 4.516 4.120 0.000 0.000 0.280 32 V C 0.288 176.434 176.094 0.087 0.000 1.021 32 V CA -0.622 61.766 62.300 0.148 0.000 0.847 32 V CB 1.732 33.612 31.823 0.094 0.000 0.990 32 V HN 0.363 nan 8.190 nan 0.000 0.444 33 I N 4.504 125.133 120.570 0.098 0.000 2.428 33 I HA 0.373 4.543 4.170 0.000 0.000 0.289 33 I C 0.120 176.312 176.117 0.125 0.000 1.019 33 I CA 0.148 61.510 61.300 0.103 0.000 1.351 33 I CB 1.411 39.473 38.000 0.103 0.000 1.412 33 I HN 0.810 nan 8.210 nan 0.000 0.513 34 N N 5.746 124.526 118.700 0.134 0.000 2.229 34 N HA 0.652 5.392 4.740 0.000 0.000 0.298 34 N C -1.316 174.317 175.510 0.204 0.000 1.114 34 N CA -0.469 52.647 53.050 0.111 0.000 0.776 34 N CB 2.128 40.632 38.487 0.028 0.000 1.501 34 N HN 0.464 nan 8.380 nan 0.000 0.474 35 Y N -0.812 119.496 120.300 0.014 0.000 2.705 35 Y HA 0.764 5.314 4.550 0.000 0.000 0.332 35 Y C -0.438 175.473 175.900 0.018 0.000 1.221 35 Y CA -0.721 57.391 58.100 0.021 0.000 1.059 35 Y CB 0.892 39.367 38.460 0.025 0.000 1.298 35 Y HN 0.431 nan 8.280 nan 0.000 0.459 36 A N 0.825 123.662 122.820 0.029 0.000 1.999 36 A HA 0.251 4.571 4.320 0.000 0.000 0.200 36 A C 1.591 179.229 177.584 0.090 0.000 1.363 36 A CA 0.622 52.623 52.037 -0.060 0.000 0.844 36 A CB -0.096 18.908 19.000 0.006 0.000 0.954 36 A HN 0.855 nan 8.150 nan 0.000 0.481 37 R N -0.949 119.735 120.500 0.307 0.000 2.573 37 R HA 0.129 4.469 4.340 0.000 0.000 0.224 37 R C 0.378 176.855 176.300 0.295 0.000 0.904 37 R CA 0.864 57.142 56.100 0.297 0.000 0.995 37 R CB -0.197 30.213 30.300 0.183 0.000 1.430 37 R HN 0.283 nan 8.270 nan 0.000 0.631 38 S N 1.538 117.392 115.700 0.256 0.000 4.069 38 S HA 0.174 4.644 4.470 0.000 0.000 0.192 38 S C 0.770 175.205 174.600 -0.275 0.000 1.441 38 S CA -0.594 57.621 58.200 0.025 0.000 0.994 38 S CB 0.975 64.201 63.200 0.043 0.000 1.456 38 S HN 0.358 nan 8.310 nan 0.000 0.458 39 K N 2.539 122.728 120.400 -0.352 0.000 2.057 39 K HA -0.149 4.171 4.320 0.000 0.000 0.207 39 K C 2.105 178.451 176.600 -0.423 0.000 1.049 39 K CA 1.382 57.231 56.287 -0.730 0.000 0.931 39 K CB -0.145 32.208 32.500 -0.245 0.000 0.714 39 K HN 0.547 nan 8.250 nan 0.000 0.440 40 K N 0.123 120.398 120.400 -0.207 0.000 2.057 40 K HA -0.128 4.192 4.320 0.000 0.000 0.207 40 K C 1.961 178.482 176.600 -0.131 0.000 1.049 40 K CA 1.291 57.499 56.287 -0.132 0.000 0.931 40 K CB -0.215 32.243 32.500 -0.071 0.000 0.714 40 K HN 0.217 nan 8.250 nan 0.000 0.440 41 A N 1.057 123.800 122.820 -0.127 0.000 1.933 41 A HA -0.104 4.216 4.320 0.000 0.000 0.218 41 A C 2.328 179.841 177.584 -0.119 0.000 1.175 41 A CA 1.850 53.832 52.037 -0.093 0.000 0.628 41 A CB -0.798 18.167 19.000 -0.058 0.000 0.814 41 A HN 0.511 nan 8.150 nan 0.000 0.444 42 A N -0.287 122.394 122.820 -0.231 0.000 1.902 42 A HA -0.045 4.275 4.320 0.000 0.000 0.217 42 A C 2.162 179.666 177.584 -0.134 0.000 1.181 42 A CA 1.514 53.421 52.037 -0.217 0.000 0.623 42 A CB -0.572 18.122 19.000 -0.511 0.000 0.818 42 A HN 0.472 nan 8.150 nan 0.000 0.443 43 L N -0.925 120.203 121.223 -0.158 0.000 2.141 43 L HA -0.161 4.179 4.340 0.000 0.000 0.209 43 L C 2.560 179.402 176.870 -0.047 0.000 1.094 43 L CA 1.344 56.135 54.840 -0.081 0.000 0.763 43 L CB -0.487 41.523 42.059 -0.082 0.000 0.908 43 L HN 0.481 nan 8.230 nan 0.000 0.437 44 E N -0.563 119.605 120.200 -0.053 0.000 2.072 44 E HA -0.167 4.183 4.350 0.000 0.000 0.191 44 E C 2.086 178.675 176.600 -0.019 0.000 0.985 44 E CA 1.636 58.017 56.400 -0.031 0.000 0.801 44 E CB -0.031 29.650 29.700 -0.032 0.000 0.750 44 E HN 0.399 nan 8.360 nan 0.000 0.452 45 T N 0.867 115.408 114.554 -0.021 0.000 2.746 45 T HA -0.163 4.187 4.350 0.000 0.000 0.267 45 T C 1.987 176.691 174.700 0.007 0.000 1.039 45 T CA 1.209 63.306 62.100 -0.004 0.000 1.142 45 T CB -0.226 68.642 68.868 -0.000 0.000 0.866 45 T HN 0.245 nan 8.240 nan 0.000 0.444 46 A N 1.310 124.134 122.820 0.007 0.000 1.908 46 A HA -0.164 4.156 4.320 0.000 0.000 0.218 46 A C 2.215 179.811 177.584 0.020 0.000 1.181 46 A CA 1.949 54.000 52.037 0.023 0.000 0.627 46 A CB -0.633 18.382 19.000 0.026 0.000 0.818 46 A HN 0.603 nan 8.150 nan 0.000 0.445 47 E N -0.448 119.757 120.200 0.009 0.000 2.077 47 E HA -0.254 4.096 4.350 0.000 0.000 0.193 47 E C 2.041 178.648 176.600 0.011 0.000 0.989 47 E CA 1.332 57.737 56.400 0.009 0.000 0.800 47 E CB -0.167 29.534 29.700 0.001 0.000 0.746 47 E HN 0.755 nan 8.360 nan 0.000 0.452 48 E N 0.296 120.500 120.200 0.008 0.000 2.070 48 E HA -0.220 4.130 4.350 0.000 0.000 0.197 48 E C 2.118 178.727 176.600 0.016 0.000 1.004 48 E CA 1.511 57.917 56.400 0.010 0.000 0.805 48 E CB -0.109 29.595 29.700 0.007 0.000 0.744 48 E HN 0.349 nan 8.360 nan 0.000 0.451 49 I N 0.654 121.236 120.570 0.021 0.000 2.439 49 I HA -0.194 3.976 4.170 0.000 0.000 0.251 49 I C 2.060 178.195 176.117 0.030 0.000 1.139 49 I CA 0.965 62.282 61.300 0.027 0.000 1.438 49 I CB -0.159 37.862 38.000 0.034 0.000 1.085 49 I HN 0.146 nan 8.210 nan 0.000 0.427 50 E N 0.858 121.077 120.200 0.031 0.000 2.265 50 E HA -0.209 4.141 4.350 0.000 0.000 0.196 50 E C 1.921 178.535 176.600 0.024 0.000 0.996 50 E CA 0.743 57.163 56.400 0.033 0.000 0.832 50 E CB 0.036 29.756 29.700 0.033 0.000 0.756 50 E HN 0.414 nan 8.360 nan 0.000 0.491 51 K N 0.381 120.792 120.400 0.019 0.000 2.209 51 K HA -0.112 4.208 4.320 0.000 0.000 0.204 51 K C 1.666 178.274 176.600 0.015 0.000 1.048 51 K CA 0.770 57.066 56.287 0.015 0.000 0.940 51 K CB -0.024 32.483 32.500 0.012 0.000 0.729 51 K HN 0.171 nan 8.250 nan 0.000 0.451 52 L N -0.273 120.960 121.223 0.018 0.000 2.610 52 L HA 0.068 4.408 4.340 0.000 0.000 0.232 52 L C 1.125 178.004 176.870 0.015 0.000 1.149 52 L CA 0.405 55.255 54.840 0.016 0.000 0.872 52 L CB -0.180 41.891 42.059 0.020 0.000 0.992 52 L HN 0.391 nan 8.230 nan 0.000 0.447 53 G N 0.482 109.293 108.800 0.018 0.000 2.132 53 G HA2 -0.238 3.722 3.960 0.000 0.000 0.234 53 G HA3 -0.238 3.722 3.960 0.000 0.000 0.234 53 G C 0.237 175.148 174.900 0.020 0.000 0.989 53 G CA 0.162 45.272 45.100 0.017 0.000 0.676 53 G HN 0.265 nan 8.290 nan 0.000 0.522 54 V N -3.358 116.571 119.914 0.026 0.000 3.093 54 V HA 0.875 4.995 4.120 0.000 0.000 0.320 54 V C 0.360 176.490 176.094 0.060 0.000 1.093 54 V CA -1.492 60.826 62.300 0.030 0.000 1.016 54 V CB 1.545 33.380 31.823 0.021 0.000 1.096 54 V HN 0.250 nan 8.190 nan 0.000 0.452 55 K N 1.136 121.589 120.400 0.087 0.000 2.143 55 K HA 0.754 5.074 4.320 0.000 0.000 0.272 55 K C -1.309 175.434 176.600 0.238 0.000 1.001 55 K CA -0.602 55.795 56.287 0.184 0.000 0.915 55 K CB 1.905 34.601 32.500 0.326 0.000 1.047 55 K HN 0.573 nan 8.250 nan 0.000 0.458 56 V N 3.431 123.487 119.914 0.237 0.000 2.638 56 V HA 0.306 4.426 4.120 0.000 0.000 0.306 56 V C -1.122 175.099 176.094 0.212 0.000 1.052 56 V CA -1.029 61.410 62.300 0.231 0.000 0.885 56 V CB 1.686 33.583 31.823 0.124 0.000 0.999 56 V HN 0.542 nan 8.190 nan 0.000 0.424 57 L N 5.889 127.257 121.223 0.242 0.000 2.322 57 L HA 0.763 5.103 4.340 0.000 0.000 0.281 57 L C -0.616 176.305 176.870 0.085 0.000 1.014 57 L CA -0.059 54.825 54.840 0.073 0.000 0.815 57 L CB 1.842 43.877 42.059 -0.041 0.000 1.247 57 L HN 0.449 nan 8.230 nan 0.000 0.421 58 V N 5.895 125.848 119.914 0.066 0.000 2.370 58 V HA 0.573 4.693 4.120 0.000 0.000 0.283 58 V C -0.565 175.595 176.094 0.109 0.000 1.023 58 V CA -0.577 61.791 62.300 0.114 0.000 0.857 58 V CB 1.723 33.621 31.823 0.124 0.000 0.985 58 V HN 0.544 nan 8.190 nan 0.000 0.443 59 V N 4.864 124.835 119.914 0.095 0.000 2.443 59 V HA 0.400 4.520 4.120 0.000 0.000 0.293 59 V C -0.013 175.985 176.094 -0.160 0.000 1.021 59 V CA -1.070 61.221 62.300 -0.016 0.000 0.848 59 V CB 1.719 33.497 31.823 -0.075 0.000 0.998 59 V HN 0.859 nan 8.190 nan 0.000 0.424 60 K N 3.651 123.871 120.400 -0.300 0.000 2.349 60 K HA 0.672 4.992 4.320 0.000 0.000 0.288 60 K C -0.276 176.095 176.600 -0.381 0.000 1.058 60 K CA 0.060 55.904 56.287 -0.738 0.000 0.953 60 K CB 0.684 32.856 32.500 -0.545 0.000 0.997 60 K HN 0.950 nan 8.250 nan 0.000 0.477 61 A N 4.332 126.942 122.820 -0.351 0.000 2.513 61 A HA 0.148 4.468 4.320 0.000 0.000 0.285 61 A C -1.286 176.205 177.584 -0.154 0.000 1.047 61 A CA -0.936 50.990 52.037 -0.186 0.000 0.864 61 A CB 0.792 19.719 19.000 -0.122 0.000 1.373 61 A HN 0.779 nan 8.150 nan 0.000 0.403 62 N N 2.408 121.029 118.700 -0.132 0.000 2.427 62 N HA 0.115 4.855 4.740 0.000 0.000 0.269 62 N C 1.152 176.597 175.510 -0.108 0.000 1.235 62 N CA 0.530 53.506 53.050 -0.123 0.000 0.934 62 N CB 1.132 39.552 38.487 -0.113 0.000 1.121 62 N HN 0.993 nan 8.380 nan 0.000 0.480 63 V N 1.994 121.851 119.914 -0.095 0.000 3.380 63 V HA 0.192 4.312 4.120 0.000 0.000 0.268 63 V C 1.786 177.838 176.094 -0.070 0.000 1.168 63 V CA 1.227 63.502 62.300 -0.042 0.000 1.156 63 V CB -0.771 31.061 31.823 0.015 0.000 0.785 63 V HN 0.534 nan 8.190 nan 0.000 0.487 64 G N -0.085 108.621 108.800 -0.158 0.000 2.679 64 G HA2 0.004 3.964 3.960 0.000 0.000 0.212 64 G HA3 0.004 3.964 3.960 0.000 0.000 0.212 64 G C 0.684 175.506 174.900 -0.130 0.000 1.137 64 G CA 0.016 45.005 45.100 -0.185 0.000 0.787 64 G HN 0.641 nan 8.290 nan 0.000 0.534 65 Q N -0.351 119.384 119.800 -0.109 0.000 2.381 65 Q HA 0.225 4.565 4.340 0.000 0.000 0.263 65 Q C -2.046 173.886 176.000 -0.113 0.000 1.030 65 Q CA -1.956 53.783 55.803 -0.106 0.000 0.772 65 Q CB 2.732 31.420 28.738 -0.084 0.000 1.232 65 Q HN -0.021 nan 8.270 nan 0.000 0.476 66 P HA -0.221 nan 4.420 nan 0.000 0.219 66 P C 0.882 178.090 177.300 -0.154 0.000 1.146 66 P CA 1.265 64.218 63.100 -0.244 0.000 0.808 66 P CB 0.345 31.670 31.700 -0.626 0.000 0.779 67 A N -0.289 122.451 122.820 -0.133 0.000 1.972 67 A HA -0.195 4.125 4.320 0.000 0.000 0.219 67 A C 2.063 179.619 177.584 -0.048 0.000 1.169 67 A CA 1.505 53.492 52.037 -0.084 0.000 0.635 67 A CB -0.759 18.197 19.000 -0.073 0.000 0.810 67 A HN 0.062 nan 8.150 nan 0.000 0.446 68 K N -0.233 120.137 120.400 -0.049 0.000 2.167 68 K HA 0.083 4.403 4.320 0.000 0.000 0.203 68 K C 1.800 178.400 176.600 0.000 0.000 1.052 68 K CA 0.853 57.118 56.287 -0.036 0.000 0.956 68 K CB -0.491 31.976 32.500 -0.056 0.000 0.735 68 K HN 0.598 nan 8.250 nan 0.000 0.451 69 I N 1.347 121.932 120.570 0.026 0.000 2.151 69 I HA -0.334 3.836 4.170 0.000 0.000 0.243 69 I C 2.303 178.543 176.117 0.205 0.000 1.080 69 I CA 1.535 62.915 61.300 0.133 0.000 1.339 69 I CB -0.229 37.848 38.000 0.128 0.000 1.039 69 I HN 0.149 nan 8.210 nan 0.000 0.409 70 K N 0.342 120.796 120.400 0.090 0.000 2.057 70 K HA -0.239 4.081 4.320 0.000 0.000 0.207 70 K C 2.096 178.753 176.600 0.094 0.000 1.049 70 K CA 1.552 57.890 56.287 0.086 0.000 0.931 70 K CB -0.189 32.319 32.500 0.014 0.000 0.714 70 K HN 0.345 nan 8.250 nan 0.000 0.440 71 E N 1.173 121.400 120.200 0.045 0.000 2.058 71 E HA -0.258 4.092 4.350 0.000 0.000 0.194 71 E C 2.089 178.698 176.600 0.014 0.000 0.997 71 E CA 1.278 57.689 56.400 0.018 0.000 0.801 71 E CB -0.049 29.644 29.700 -0.010 0.000 0.746 71 E HN 0.225 nan 8.360 nan 0.000 0.450 72 M N -0.320 119.285 119.600 0.008 0.000 2.080 72 M HA -0.184 4.296 4.480 0.000 0.000 0.260 72 M C 1.733 177.968 176.300 -0.109 0.000 1.068 72 M CA 1.743 56.998 55.300 -0.076 0.000 1.109 72 M CB -0.163 32.356 32.600 -0.134 0.000 1.342 72 M HN 0.148 nan 8.290 nan 0.000 0.405 73 F N 0.256 120.179 119.950 -0.045 0.000 2.234 73 F HA -0.163 4.364 4.527 0.000 0.000 0.299 73 F C 2.699 178.485 175.800 -0.023 0.000 1.087 73 F CA 1.719 59.696 58.000 -0.037 0.000 1.340 73 F CB -0.563 38.403 39.000 -0.056 0.000 1.031 73 F HN 0.350 nan 8.300 nan 0.000 0.500 74 Q N 0.446 120.325 119.800 0.131 0.000 2.096 74 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 74 Q C 2.038 178.044 176.000 0.010 0.000 0.982 74 Q CA 1.887 57.725 55.803 0.059 0.000 0.850 74 Q CB -0.137 28.622 28.738 0.036 0.000 0.901 74 Q HN 0.502 nan 8.270 nan 0.000 0.422 75 Q N -0.001 119.785 119.800 -0.023 0.000 2.124 75 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 75 Q C 2.157 178.097 176.000 -0.101 0.000 0.977 75 Q CA 1.463 57.223 55.803 -0.071 0.000 0.850 75 Q CB -0.066 28.620 28.738 -0.087 0.000 0.901 75 Q HN 0.488 nan 8.270 nan 0.000 0.429 76 I N 0.766 121.288 120.570 -0.080 0.000 2.252 76 I HA -0.247 3.923 4.170 0.000 0.000 0.245 76 I C 2.073 178.212 176.117 0.036 0.000 1.102 76 I CA 1.136 62.418 61.300 -0.030 0.000 1.385 76 I CB -0.266 37.706 38.000 -0.048 0.000 1.064 76 I HN 0.193 nan 8.210 nan 0.000 0.414 77 D N 1.033 121.467 120.400 0.057 0.000 2.117 77 D HA -0.194 4.446 4.640 0.000 0.000 0.197 77 D C 2.060 178.376 176.300 0.026 0.000 0.987 77 D CA 1.437 55.481 54.000 0.073 0.000 0.829 77 D CB 0.070 40.918 40.800 0.079 0.000 0.961 77 D HN 0.313 nan 8.370 nan 0.000 0.460 78 E N -1.044 119.146 120.200 -0.016 0.000 2.106 78 E HA -0.084 4.266 4.350 0.000 0.000 0.192 78 E C 1.872 178.419 176.600 -0.088 0.000 0.984 78 E CA 1.315 57.690 56.400 -0.042 0.000 0.806 78 E CB 0.117 29.787 29.700 -0.051 0.000 0.750 78 E HN 0.264 nan 8.360 nan 0.000 0.458 79 T N -0.265 114.180 114.554 -0.181 0.000 2.939 79 T HA 0.011 4.361 4.350 0.000 0.000 0.254 79 T C 1.066 175.571 174.700 -0.326 0.000 1.041 79 T CA 0.751 62.633 62.100 -0.363 0.000 1.142 79 T CB -0.007 68.451 68.868 -0.683 0.000 0.874 79 T HN 0.051 nan 8.240 nan 0.000 0.452 80 F N 0.228 120.185 119.950 0.011 0.000 2.680 80 F HA 0.433 4.960 4.527 -0.000 0.000 0.290 80 F C 2.029 177.844 175.800 0.025 0.000 1.114 80 F CA -0.252 57.759 58.000 0.020 0.000 1.333 80 F CB -0.456 38.559 39.000 0.024 0.000 1.091 80 F HN 0.278 nan 8.300 nan 0.000 0.606 81 G N 1.505 110.419 108.800 0.189 0.000 2.166 81 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 81 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 81 G C 0.330 175.306 174.900 0.127 0.000 0.986 81 G CA 0.608 45.782 45.100 0.125 0.000 0.683 81 G HN 0.595 nan 8.290 nan 0.000 0.527 82 R N -2.400 118.199 120.500 0.166 0.000 2.728 82 R HA 0.846 5.186 4.340 0.000 0.000 0.274 82 R C -1.959 174.428 176.300 0.145 0.000 1.030 82 R CA -1.220 54.958 56.100 0.129 0.000 0.876 82 R CB 1.135 31.491 30.300 0.094 0.000 1.259 82 R HN 0.766 nan 8.270 nan 0.000 0.468 83 L N 0.438 121.738 121.223 0.128 0.000 2.549 83 L HA 0.440 4.780 4.340 0.000 0.000 0.259 83 L C -1.200 175.752 176.870 0.136 0.000 0.934 83 L CA -0.104 54.818 54.840 0.136 0.000 0.865 83 L CB 2.540 44.712 42.059 0.188 0.000 1.352 83 L HN 0.890 nan 8.230 nan 0.000 0.410 84 D N 2.335 122.825 120.400 0.151 0.000 2.457 84 D HA 0.244 4.884 4.640 0.000 0.000 0.254 84 D C -0.509 175.908 176.300 0.195 0.000 1.097 84 D CA 0.614 54.722 54.000 0.180 0.000 0.870 84 D CB 1.743 42.683 40.800 0.233 0.000 1.253 84 D HN 0.201 nan 8.370 nan 0.000 0.500 85 V N 1.622 121.623 119.914 0.144 0.000 2.760 85 V HA 0.390 4.510 4.120 0.000 0.000 0.309 85 V C -1.557 174.635 176.094 0.164 0.000 1.077 85 V CA -0.889 61.460 62.300 0.081 0.000 0.910 85 V CB 2.890 34.597 31.823 -0.192 0.000 1.008 85 V HN 0.004 nan 8.190 nan 0.000 0.424 86 F N 5.599 125.563 119.950 0.025 0.000 2.536 86 F HA 0.764 5.291 4.527 -0.000 0.000 0.322 86 F C -0.994 174.819 175.800 0.021 0.000 1.144 86 F CA -1.100 56.928 58.000 0.046 0.000 0.924 86 F CB 1.784 40.858 39.000 0.124 0.000 1.181 86 F HN 0.213 nan 8.300 nan 0.000 0.438 87 V N 5.873 125.552 119.914 -0.392 0.000 2.334 87 V HA 0.252 4.372 4.120 0.000 0.000 0.281 87 V C -0.269 175.453 176.094 -0.620 0.000 1.016 87 V CA -0.811 61.202 62.300 -0.479 0.000 0.832 87 V CB 1.177 32.874 31.823 -0.209 0.000 0.999 87 V HN 0.746 nan 8.190 nan 0.000 0.439 88 N N 3.798 121.996 118.700 -0.837 0.000 2.448 88 N HA 0.140 4.880 4.740 0.000 0.000 0.250 88 N C 0.710 176.126 175.510 -0.156 0.000 1.136 88 N CA 0.012 52.812 53.050 -0.418 0.000 0.953 88 N CB 0.288 38.580 38.487 -0.326 0.000 1.251 88 N HN 0.733 nan 8.380 nan 0.000 0.502 89 N N 2.691 121.357 118.700 -0.058 0.000 2.360 89 N HA 0.195 4.935 4.740 0.000 0.000 0.211 89 N C -0.186 175.332 175.510 0.012 0.000 1.147 89 N CA -0.195 52.840 53.050 -0.025 0.000 0.866 89 N CB 0.340 38.815 38.487 -0.021 0.000 1.206 89 N HN 0.428 nan 8.380 nan 0.000 0.478 90 A N 0.490 123.329 122.820 0.031 0.000 2.531 90 A HA 0.531 4.851 4.320 0.000 0.000 0.236 90 A C 0.076 177.662 177.584 0.003 0.000 1.062 90 A CA 0.539 52.592 52.037 0.028 0.000 0.760 90 A CB -0.178 18.837 19.000 0.026 0.000 0.995 90 A HN 0.498 nan 8.150 nan 0.000 0.501 91 A N 1.280 124.102 122.820 0.003 0.000 2.594 91 A HA 0.801 5.121 4.320 0.000 0.000 0.295 91 A C -0.256 177.313 177.584 -0.026 0.000 1.071 91 A CA 0.256 52.278 52.037 -0.026 0.000 0.685 91 A CB 1.311 20.314 19.000 0.006 0.000 1.285 91 A HN 1.803 nan 8.150 nan 0.000 0.405 92 S N -1.028 114.626 115.700 -0.076 0.000 2.840 92 S HA 0.969 5.439 4.470 0.000 0.000 0.307 92 S C -0.264 174.323 174.600 -0.023 0.000 1.180 92 S CA 0.272 58.457 58.200 -0.024 0.000 0.846 92 S CB 1.696 64.917 63.200 0.035 0.000 1.233 92 S HN 2.634 nan 8.310 nan 0.000 0.548 93 G N -0.360 108.501 108.800 0.101 0.000 2.316 93 G HA2 0.441 4.401 3.960 0.000 0.000 0.296 93 G HA3 0.441 4.401 3.960 0.000 0.000 0.296 93 G C -2.241 172.616 174.900 -0.071 0.000 1.399 93 G CA -0.181 44.928 45.100 0.016 0.000 0.833 93 G HN 1.007 nan 8.290 nan 0.000 0.565 94 V N 0.853 120.691 119.914 -0.126 0.000 2.407 94 V HA 0.521 4.641 4.120 0.000 0.000 0.291 94 V C -0.070 175.881 176.094 -0.239 0.000 1.018 94 V CA -0.540 61.612 62.300 -0.246 0.000 0.842 94 V CB 1.296 32.921 31.823 -0.329 0.000 0.996 94 V HN 0.612 nan 8.190 nan 0.000 0.426 95 L N 7.465 128.540 121.223 -0.248 0.000 2.283 95 L HA 0.726 5.066 4.340 0.000 0.000 0.281 95 L C 0.300 177.083 176.870 -0.145 0.000 1.033 95 L CA -0.324 54.385 54.840 -0.218 0.000 0.848 95 L CB 0.361 42.227 42.059 -0.322 0.000 1.226 95 L HN 0.753 nan 8.230 nan 0.000 0.429 96 R N 2.347 122.791 120.500 -0.093 0.000 2.762 96 R HA 0.670 5.010 4.340 0.000 0.000 0.271 96 R C -3.168 173.145 176.300 0.022 0.000 1.038 96 R CA -2.060 54.017 56.100 -0.038 0.000 0.906 96 R CB 0.533 30.796 30.300 -0.063 0.000 1.259 96 R HN 0.002 nan 8.270 nan 0.000 0.457 97 P HA -0.023 nan 4.420 nan 0.000 0.269 97 P C 1.226 178.579 177.300 0.089 0.000 1.215 97 P CA -0.286 62.865 63.100 0.084 0.000 0.780 97 P CB 0.691 32.434 31.700 0.072 0.000 0.898 98 V N -0.125 119.856 119.914 0.112 0.000 2.469 98 V HA -0.237 3.883 4.120 0.000 0.000 0.251 98 V C 1.689 177.839 176.094 0.093 0.000 1.064 98 V CA 1.824 64.193 62.300 0.114 0.000 1.066 98 V CB -1.363 30.534 31.823 0.124 0.000 0.667 98 V HN 0.385 nan 8.190 nan 0.000 0.461 99 M N 0.321 119.965 119.600 0.074 0.000 2.460 99 M HA -0.005 4.475 4.480 0.000 0.000 0.263 99 M C 1.835 178.171 176.300 0.060 0.000 1.071 99 M CA 1.292 56.626 55.300 0.057 0.000 1.096 99 M CB -1.112 31.515 32.600 0.044 0.000 1.408 99 M HN 0.585 nan 8.290 nan 0.000 0.463 100 E N -0.225 120.020 120.200 0.075 0.000 2.481 100 E HA 0.213 4.563 4.350 0.000 0.000 0.198 100 E C 0.030 176.718 176.600 0.148 0.000 1.027 100 E CA -0.220 56.232 56.400 0.086 0.000 0.900 100 E CB 0.489 30.230 29.700 0.069 0.000 0.993 100 E HN 0.377 nan 8.360 nan 0.000 0.482 101 L N 1.970 123.290 121.223 0.163 0.000 2.380 101 L HA 0.163 4.503 4.340 0.000 0.000 0.273 101 L C 0.418 177.393 176.870 0.174 0.000 1.138 101 L CA 0.267 55.278 54.840 0.284 0.000 0.832 101 L CB 0.707 42.907 42.059 0.235 0.000 1.124 101 L HN 0.016 nan 8.230 nan 0.000 0.454 102 E N 1.093 121.340 120.200 0.078 0.000 2.249 102 E HA 0.117 4.467 4.350 0.000 0.000 0.263 102 E C 0.260 176.774 176.600 -0.143 0.000 0.950 102 E CA -0.632 55.641 56.400 -0.212 0.000 0.827 102 E CB 1.830 31.212 29.700 -0.529 0.000 1.220 102 E HN 0.552 nan 8.360 nan 0.000 0.411 103 E N 0.462 120.599 120.200 -0.104 0.000 2.085 103 E HA -0.230 4.120 4.350 0.000 0.000 0.194 103 E C 1.719 178.356 176.600 0.061 0.000 0.994 103 E CA 2.138 58.529 56.400 -0.015 0.000 0.801 103 E CB 0.042 29.717 29.700 -0.041 0.000 0.743 103 E HN 0.696 nan 8.360 nan 0.000 0.453 104 T N -2.116 112.411 114.554 -0.045 0.000 2.803 104 T HA -0.214 4.136 4.350 0.000 0.000 0.269 104 T C 1.525 176.323 174.700 0.164 0.000 1.052 104 T CA 1.779 63.898 62.100 0.033 0.000 1.136 104 T CB -0.785 68.056 68.868 -0.045 0.000 0.864 104 T HN 0.421 nan 8.240 nan 0.000 0.467 105 H N -0.896 118.247 119.070 0.121 0.000 2.321 105 H HA -0.028 4.528 4.556 0.000 0.000 0.300 105 H C 2.147 177.603 175.328 0.214 0.000 1.087 105 H CA 1.203 57.320 56.048 0.115 0.000 1.319 105 H CB -0.196 29.609 29.762 0.072 0.000 1.379 105 H HN 0.407 nan 8.280 nan 0.000 0.501 106 W N 2.634 124.037 121.300 0.172 0.000 2.354 106 W HA -0.187 4.473 4.660 0.000 0.000 0.315 106 W C 1.148 177.730 176.519 0.105 0.000 1.206 106 W CA 1.605 59.014 57.345 0.106 0.000 1.290 106 W CB -0.430 29.066 29.460 0.059 0.000 1.152 106 W HN 0.220 nan 8.180 nan 0.000 0.489 107 D N -0.219 120.425 120.400 0.406 0.000 2.117 107 D HA -0.238 4.402 4.640 0.000 0.000 0.197 107 D C 1.964 178.356 176.300 0.154 0.000 0.987 107 D CA 1.672 55.830 54.000 0.264 0.000 0.829 107 D CB -1.391 39.556 40.800 0.245 0.000 0.961 107 D HN 0.330 nan 8.370 nan 0.000 0.460 108 W N 1.852 123.169 121.300 0.028 0.000 2.335 108 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 108 W C 1.580 178.061 176.519 -0.063 0.000 1.213 108 W CA 1.934 59.275 57.345 -0.007 0.000 1.274 108 W CB -0.490 28.979 29.460 0.015 0.000 1.148 108 W HN -0.043 nan 8.180 nan 0.000 0.498 109 T N 1.525 116.127 114.554 0.079 0.000 2.770 109 T HA -0.161 4.189 4.350 0.000 0.000 0.263 109 T C 1.988 176.539 174.700 -0.249 0.000 1.039 109 T CA 1.717 63.755 62.100 -0.102 0.000 1.142 109 T CB -0.413 68.416 68.868 -0.065 0.000 0.868 109 T HN -0.006 nan 8.240 nan 0.000 0.435 110 M N 1.649 121.060 119.600 -0.314 0.000 2.175 110 M HA -0.001 4.479 4.480 0.000 0.000 0.264 110 M C 1.956 178.137 176.300 -0.198 0.000 1.063 110 M CA 1.141 56.233 55.300 -0.347 0.000 1.119 110 M CB -1.233 31.057 32.600 -0.516 0.000 1.377 110 M HN 0.163 nan 8.290 nan 0.000 0.415 111 N N 0.946 119.548 118.700 -0.162 0.000 2.106 111 N HA -0.031 4.709 4.740 0.000 0.000 0.188 111 N C 1.793 177.207 175.510 -0.161 0.000 1.029 111 N CA 1.240 54.217 53.050 -0.123 0.000 0.848 111 N CB -0.314 38.100 38.487 -0.121 0.000 1.007 111 N HN 0.363 nan 8.380 nan 0.000 0.423 112 I N 0.659 121.062 120.570 -0.279 0.000 2.353 112 I HA -0.175 3.995 4.170 0.000 0.000 0.248 112 I C 1.165 177.184 176.117 -0.163 0.000 1.119 112 I CA 0.924 62.058 61.300 -0.277 0.000 1.417 112 I CB -0.079 37.638 38.000 -0.471 0.000 1.078 112 I HN 0.071 nan 8.210 nan 0.000 0.421 113 N N 0.047 118.648 118.700 -0.165 0.000 2.409 113 N HA 0.118 4.858 4.740 0.000 0.000 0.174 113 N C 1.325 176.790 175.510 -0.076 0.000 1.037 113 N CA 1.141 54.122 53.050 -0.116 0.000 0.898 113 N CB 0.451 38.851 38.487 -0.145 0.000 1.010 113 N HN 0.319 nan 8.380 nan 0.000 0.445 114 A N 0.160 122.932 122.820 -0.080 0.000 1.921 114 A HA 0.149 4.469 4.320 0.000 0.000 0.202 114 A C 1.815 179.394 177.584 -0.008 0.000 1.721 114 A CA 0.167 52.175 52.037 -0.049 0.000 1.025 114 A CB -0.104 18.846 19.000 -0.083 0.000 1.060 114 A HN 0.053 nan 8.150 nan 0.000 0.535 115 K N 0.597 121.000 120.400 0.004 0.000 2.113 115 K HA -0.179 4.141 4.320 0.000 0.000 0.208 115 K C 1.990 178.690 176.600 0.168 0.000 1.047 115 K CA 1.595 57.944 56.287 0.102 0.000 0.928 115 K CB -0.311 32.260 32.500 0.118 0.000 0.716 115 K HN 0.374 nan 8.250 nan 0.000 0.446 116 A N 1.396 124.279 122.820 0.104 0.000 1.917 116 A HA -0.197 4.123 4.320 0.000 0.000 0.219 116 A C 2.052 179.731 177.584 0.159 0.000 1.182 116 A CA 1.676 53.794 52.037 0.135 0.000 0.633 116 A CB -0.635 18.416 19.000 0.085 0.000 0.819 116 A HN 0.443 nan 8.150 nan 0.000 0.448 117 L N -0.946 120.349 121.223 0.120 0.000 2.093 117 L HA -0.071 4.269 4.340 0.000 0.000 0.208 117 L C 2.180 179.075 176.870 0.041 0.000 1.085 117 L CA 1.969 56.900 54.840 0.152 0.000 0.755 117 L CB -0.585 41.528 42.059 0.091 0.000 0.904 117 L HN 0.342 nan 8.230 nan 0.000 0.435 118 L N -0.969 120.196 121.223 -0.095 0.000 2.017 118 L HA -0.142 4.198 4.340 0.000 0.000 0.208 118 L C 2.172 178.727 176.870 -0.526 0.000 1.073 118 L CA 1.960 56.594 54.840 -0.343 0.000 0.745 118 L CB -0.870 40.843 42.059 -0.576 0.000 0.894 118 L HN 0.252 nan 8.230 nan 0.000 0.432 119 F N -1.503 118.410 119.950 -0.063 0.000 2.234 119 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 119 F C 2.623 178.276 175.800 -0.245 0.000 1.089 119 F CA 1.178 59.102 58.000 -0.127 0.000 1.343 119 F CB -1.063 37.882 39.000 -0.092 0.000 1.040 119 F HN 0.131 nan 8.300 nan 0.000 0.498 120 C N 0.093 119.342 119.300 -0.084 0.000 2.429 120 C HA -0.146 4.314 4.460 0.000 0.000 0.277 120 C C 3.147 177.783 174.990 -0.591 0.000 1.262 120 C CA 1.091 59.879 59.018 -0.383 0.000 1.733 120 C CB -1.475 26.091 27.740 -0.290 0.000 2.010 120 C HN 0.528 nan 8.230 nan 0.000 0.483 121 A N -0.051 122.639 122.820 -0.217 0.000 1.902 121 A HA -0.248 4.072 4.320 0.000 0.000 0.217 121 A C 2.081 179.532 177.584 -0.222 0.000 1.181 121 A CA 1.680 53.653 52.037 -0.106 0.000 0.623 121 A CB -0.658 18.353 19.000 0.018 0.000 0.818 121 A HN 0.748 nan 8.150 nan 0.000 0.443 122 Q N -0.725 118.914 119.800 -0.268 0.000 2.061 122 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 122 Q C 2.034 177.843 176.000 -0.318 0.000 0.984 122 Q CA 1.579 57.236 55.803 -0.244 0.000 0.846 122 Q CB -0.198 28.413 28.738 -0.210 0.000 0.902 122 Q HN 0.614 nan 8.270 nan 0.000 0.421 123 E N 0.284 120.149 120.200 -0.560 0.000 2.106 123 E HA -0.121 4.229 4.350 0.000 0.000 0.192 123 E C 1.953 178.133 176.600 -0.700 0.000 0.984 123 E CA 1.013 56.955 56.400 -0.763 0.000 0.806 123 E CB -0.235 28.601 29.700 -1.440 0.000 0.750 123 E HN 0.343 nan 8.360 nan 0.000 0.458 124 A N 1.709 124.069 122.820 -0.767 0.000 1.902 124 A HA -0.112 4.208 4.320 0.000 0.000 0.217 124 A C 2.446 179.991 177.584 -0.065 0.000 1.181 124 A CA 2.150 54.081 52.037 -0.177 0.000 0.623 124 A CB -0.622 18.335 19.000 -0.071 0.000 0.818 124 A HN 0.267 nan 8.150 nan 0.000 0.443 125 A N -0.193 122.564 122.820 -0.106 0.000 1.933 125 A HA -0.173 4.147 4.320 0.000 0.000 0.218 125 A C 2.091 179.653 177.584 -0.038 0.000 1.175 125 A CA 1.867 53.875 52.037 -0.049 0.000 0.628 125 A CB -0.436 18.526 19.000 -0.062 0.000 0.814 125 A HN 0.568 nan 8.150 nan 0.000 0.444 126 K N -0.314 120.046 120.400 -0.066 0.000 2.057 126 K HA -0.048 4.272 4.320 0.000 0.000 0.207 126 K C 1.802 178.405 176.600 0.005 0.000 1.049 126 K CA 1.442 57.708 56.287 -0.036 0.000 0.931 126 K CB -0.373 32.096 32.500 -0.052 0.000 0.714 126 K HN 0.486 nan 8.250 nan 0.000 0.440 127 L N 0.247 121.488 121.223 0.030 0.000 2.109 127 L HA -0.107 4.233 4.340 0.000 0.000 0.207 127 L C 2.455 179.367 176.870 0.071 0.000 1.086 127 L CA 1.038 55.927 54.840 0.080 0.000 0.760 127 L CB -0.359 41.792 42.059 0.154 0.000 0.910 127 L HN 0.220 nan 8.230 nan 0.000 0.437 128 M N -0.119 119.518 119.600 0.061 0.000 2.229 128 M HA -0.190 4.290 4.480 0.000 0.000 0.264 128 M C 2.224 178.543 176.300 0.033 0.000 1.063 128 M CA 1.656 56.989 55.300 0.056 0.000 1.114 128 M CB -0.437 32.194 32.600 0.051 0.000 1.387 128 M HN 0.307 nan 8.290 nan 0.000 0.420 129 E N 1.383 121.594 120.200 0.019 0.000 2.265 129 E HA -0.212 4.138 4.350 0.000 0.000 0.196 129 E C 1.488 178.098 176.600 0.016 0.000 0.996 129 E CA 1.107 57.513 56.400 0.009 0.000 0.832 129 E CB -0.259 29.441 29.700 0.000 0.000 0.756 129 E HN 0.514 nan 8.360 nan 0.000 0.491 130 K N 0.280 120.695 120.400 0.026 0.000 2.147 130 K HA -0.057 4.263 4.320 0.000 0.000 0.205 130 K C 1.143 177.759 176.600 0.027 0.000 1.049 130 K CA 1.270 57.575 56.287 0.028 0.000 0.936 130 K CB -0.053 32.471 32.500 0.039 0.000 0.722 130 K HN 0.198 nan 8.250 nan 0.000 0.446 131 N N -0.766 117.953 118.700 0.031 0.000 2.238 131 N HA 0.075 4.815 4.740 0.000 0.000 0.235 131 N C 0.145 175.669 175.510 0.023 0.000 1.209 131 N CA 0.579 53.646 53.050 0.028 0.000 0.879 131 N CB 1.851 40.359 38.487 0.035 0.000 1.136 131 N HN 0.341 nan 8.380 nan 0.000 0.517 132 G N 0.233 109.043 108.800 0.016 0.000 2.134 132 G HA2 -0.051 3.909 3.960 0.000 0.000 0.209 132 G HA3 -0.051 3.909 3.960 0.000 0.000 0.209 132 G C 0.393 175.292 174.900 -0.001 0.000 0.993 132 G CA 0.056 45.160 45.100 0.007 0.000 0.669 132 G HN 0.751 nan 8.290 nan 0.000 0.519 133 G N -2.033 106.768 108.800 0.002 0.000 2.298 133 G HA2 0.641 4.601 3.960 0.000 0.000 0.309 133 G HA3 0.641 4.601 3.960 0.000 0.000 0.309 133 G C 0.511 175.405 174.900 -0.008 0.000 1.279 133 G CA 1.032 46.118 45.100 -0.022 0.000 1.042 133 G HN 2.507 nan 8.290 nan 0.000 0.480 134 G N -2.290 106.464 108.800 -0.076 0.000 2.323 134 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 134 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 134 G C -1.874 172.892 174.900 -0.223 0.000 1.278 134 G CA 0.071 45.160 45.100 -0.019 0.000 0.860 134 G HN 1.434 nan 8.290 nan 0.000 0.504 135 H N -1.212 117.880 119.070 0.036 0.000 2.806 135 H HA 0.732 5.288 4.556 0.000 0.000 0.367 135 H C -0.527 174.809 175.328 0.013 0.000 1.136 135 H CA -0.427 55.621 56.048 -0.000 0.000 1.178 135 H CB 2.061 31.800 29.762 -0.039 0.000 1.718 135 H HN 0.479 nan 8.280 nan 0.000 0.540 136 I N 2.868 123.489 120.570 0.085 0.000 2.498 136 I HA 0.435 4.605 4.170 0.000 0.000 0.290 136 I C -0.862 175.209 176.117 -0.078 0.000 1.032 136 I CA -0.930 60.376 61.300 0.010 0.000 1.073 136 I CB 1.913 39.964 38.000 0.085 0.000 1.251 136 I HN 0.209 nan 8.210 nan 0.000 0.426 137 V N 4.544 124.341 119.914 -0.195 0.000 2.638 137 V HA 0.451 4.571 4.120 0.000 0.000 0.306 137 V C -0.258 175.697 176.094 -0.233 0.000 1.052 137 V CA -0.450 61.754 62.300 -0.159 0.000 0.885 137 V CB 2.140 33.888 31.823 -0.124 0.000 0.999 137 V HN 0.754 nan 8.190 nan 0.000 0.424 138 S N 4.649 120.257 115.700 -0.153 0.000 2.593 138 S HA 0.698 5.168 4.470 0.000 0.000 0.297 138 S C -0.610 173.941 174.600 -0.081 0.000 1.112 138 S CA -0.573 57.543 58.200 -0.140 0.000 1.043 138 S CB 1.484 64.630 63.200 -0.090 0.000 1.054 138 S HN 0.482 nan 8.310 nan 0.000 0.516 139 I N 2.156 122.689 120.570 -0.062 0.000 2.354 139 I HA 0.483 4.653 4.170 0.000 0.000 0.292 139 I C 0.525 176.643 176.117 0.001 0.000 0.989 139 I CA -0.081 61.204 61.300 -0.025 0.000 1.188 139 I CB 0.987 38.976 38.000 -0.017 0.000 1.342 139 I HN 0.535 nan 8.210 nan 0.000 0.457 140 S N 4.303 120.012 115.700 0.016 0.000 2.837 140 S HA 0.871 5.341 4.470 0.000 0.000 0.314 140 S C -0.304 174.331 174.600 0.058 0.000 1.098 140 S CA -0.219 58.004 58.200 0.040 0.000 0.903 140 S CB 1.722 64.941 63.200 0.032 0.000 1.310 140 S HN 0.799 nan 8.310 nan 0.000 0.581 141 S N -0.267 115.482 115.700 0.082 0.000 2.671 141 S HA 0.478 4.948 4.470 0.000 0.000 0.277 141 S C 0.496 175.119 174.600 0.039 0.000 1.165 141 S CA -0.812 57.425 58.200 0.062 0.000 0.822 141 S CB 0.296 63.558 63.200 0.103 0.000 1.150 141 S HN 0.567 nan 8.310 nan 0.000 0.479 142 L N 0.806 122.017 121.223 -0.020 0.000 2.353 142 L HA 0.118 4.458 4.340 0.000 0.000 0.220 142 L C 2.403 179.268 176.870 -0.009 0.000 1.133 142 L CA 1.264 56.090 54.840 -0.022 0.000 0.798 142 L CB -0.852 41.175 42.059 -0.053 0.000 0.922 142 L HN 0.985 nan 8.230 nan 0.000 0.445 143 G N -0.583 108.204 108.800 -0.021 0.000 2.848 143 G HA2 -0.145 3.815 3.960 0.000 0.000 0.208 143 G HA3 -0.145 3.815 3.960 0.000 0.000 0.208 143 G C 1.669 176.690 174.900 0.201 0.000 1.152 143 G CA 0.703 45.850 45.100 0.078 0.000 0.789 143 G HN 0.498 nan 8.290 nan 0.000 0.531 144 S N 0.829 116.621 115.700 0.154 0.000 2.402 144 S HA -0.069 4.401 4.470 0.000 0.000 0.229 144 S C 2.085 176.739 174.600 0.091 0.000 1.021 144 S CA 1.217 59.485 58.200 0.113 0.000 0.974 144 S CB -0.280 62.967 63.200 0.079 0.000 0.800 144 S HN 0.686 nan 8.310 nan 0.000 0.484 145 I N -3.334 117.283 120.570 0.079 0.000 4.403 145 I HA 0.485 4.655 4.170 0.000 0.000 0.331 145 I C 0.467 176.630 176.117 0.077 0.000 1.327 145 I CA -0.689 60.653 61.300 0.070 0.000 1.175 145 I CB 0.422 38.453 38.000 0.051 0.000 1.165 145 I HN -0.056 nan 8.210 nan 0.000 0.413 146 R N 0.676 121.224 120.500 0.080 0.000 2.960 146 R HA 0.408 4.748 4.340 0.000 0.000 0.249 146 R C -1.658 174.721 176.300 0.133 0.000 1.192 146 R CA -0.786 55.372 56.100 0.097 0.000 1.035 146 R CB 1.233 31.568 30.300 0.059 0.000 1.234 146 R HN 0.092 nan 8.270 nan 0.000 0.493 147 Y N 1.105 121.437 120.300 0.053 0.000 2.341 147 Y HA 0.370 4.920 4.550 0.000 0.000 0.340 147 Y C -1.089 174.843 175.900 0.053 0.000 0.997 147 Y CA -0.687 57.457 58.100 0.074 0.000 1.149 147 Y CB 0.613 39.111 38.460 0.063 0.000 1.171 147 Y HN 0.243 nan 8.280 nan 0.000 0.494 148 L N 5.748 126.576 121.223 -0.658 0.000 2.322 148 L HA 0.324 4.664 4.340 0.000 0.000 0.281 148 L C -0.113 176.324 176.870 -0.721 0.000 1.014 148 L CA -0.893 53.636 54.840 -0.517 0.000 0.815 148 L CB 1.661 43.458 42.059 -0.437 0.000 1.247 148 L HN 0.654 nan 8.230 nan 0.000 0.421 149 E N 3.198 123.197 120.200 -0.335 0.000 2.465 149 E HA -0.049 4.301 4.350 0.000 0.000 0.260 149 E C 0.083 176.713 176.600 0.049 0.000 0.980 149 E CA 0.302 56.669 56.400 -0.055 0.000 0.927 149 E CB 0.210 30.014 29.700 0.173 0.000 0.934 149 E HN 0.606 nan 8.360 nan 0.000 0.459 150 N N 2.308 121.058 118.700 0.082 0.000 2.828 150 N HA -0.302 4.438 4.740 0.000 0.000 0.248 150 N C -0.216 175.320 175.510 0.044 0.000 1.044 150 N CA 1.211 54.303 53.050 0.069 0.000 0.851 150 N CB -1.436 37.076 38.487 0.042 0.000 1.136 150 N HN 0.628 nan 8.380 nan 0.000 0.572 151 Y N 0.854 121.078 120.300 -0.127 0.000 2.493 151 Y HA 0.138 4.688 4.550 0.000 0.000 0.275 151 Y C 1.846 177.700 175.900 -0.078 0.000 1.183 151 Y CA 0.620 58.651 58.100 -0.115 0.000 1.258 151 Y CB 0.385 38.803 38.460 -0.070 0.000 1.108 151 Y HN 0.065 nan 8.280 nan 0.000 0.521 152 T N -0.463 114.096 114.554 0.009 0.000 2.624 152 T HA -0.305 4.045 4.350 0.000 0.000 0.268 152 T C 2.018 176.674 174.700 -0.073 0.000 1.041 152 T CA 2.669 64.787 62.100 0.030 0.000 1.159 152 T CB -0.701 68.237 68.868 0.115 0.000 0.863 152 T HN 0.648 nan 8.240 nan 0.000 0.434 153 T N 0.876 115.365 114.554 -0.108 0.000 2.720 153 T HA -0.110 4.240 4.350 0.000 0.000 0.268 153 T C 2.051 176.556 174.700 -0.325 0.000 1.037 153 T CA 1.483 63.484 62.100 -0.166 0.000 1.144 153 T CB -0.985 67.821 68.868 -0.103 0.000 0.864 153 T HN 0.251 nan 8.240 nan 0.000 0.444 154 V N 1.966 121.576 119.914 -0.506 0.000 2.323 154 V HA 0.086 4.206 4.120 0.000 0.000 0.244 154 V C 3.166 178.910 176.094 -0.583 0.000 1.041 154 V CA 1.624 63.518 62.300 -0.676 0.000 1.025 154 V CB -1.578 29.576 31.823 -1.115 0.000 0.656 154 V HN 0.661 nan 8.190 nan 0.000 0.451 155 G N 0.121 108.564 108.800 -0.596 0.000 2.440 155 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 155 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 155 G C 1.673 176.556 174.900 -0.029 0.000 1.154 155 G CA 1.383 46.478 45.100 -0.009 0.000 0.767 155 G HN 0.373 nan 8.290 nan 0.000 0.552 156 V N 1.782 121.645 119.914 -0.086 0.000 2.358 156 V HA -0.199 3.921 4.120 0.000 0.000 0.246 156 V C 3.276 179.277 176.094 -0.155 0.000 1.047 156 V CA 2.358 64.610 62.300 -0.081 0.000 1.035 156 V CB -0.467 31.303 31.823 -0.089 0.000 0.658 156 V HN 0.637 nan 8.190 nan 0.000 0.452 157 S N -0.269 115.283 115.700 -0.246 0.000 2.382 157 S HA -0.206 4.264 4.470 0.000 0.000 0.228 157 S C 1.981 176.510 174.600 -0.118 0.000 1.027 157 S CA 1.003 59.068 58.200 -0.225 0.000 0.991 157 S CB -0.323 62.719 63.200 -0.264 0.000 0.823 157 S HN 0.438 nan 8.310 nan 0.000 0.469 158 K N 1.936 122.287 120.400 -0.081 0.000 2.103 158 K HA 0.266 4.586 4.320 0.000 0.000 0.204 158 K C 2.491 179.096 176.600 0.009 0.000 1.052 158 K CA 1.207 57.487 56.287 -0.011 0.000 0.945 158 K CB -1.208 31.325 32.500 0.054 0.000 0.722 158 K HN 0.506 nan 8.250 nan 0.000 0.443 159 A N 1.503 124.331 122.820 0.014 0.000 1.933 159 A HA -0.096 4.224 4.320 0.000 0.000 0.218 159 A C 2.401 179.999 177.584 0.024 0.000 1.175 159 A CA 2.054 54.110 52.037 0.031 0.000 0.628 159 A CB -0.566 18.461 19.000 0.046 0.000 0.814 159 A HN 0.282 nan 8.150 nan 0.000 0.444 160 A N -0.510 122.309 122.820 -0.003 0.000 1.902 160 A HA -0.027 4.293 4.320 0.000 0.000 0.217 160 A C 2.127 179.715 177.584 0.006 0.000 1.181 160 A CA 1.672 53.708 52.037 -0.002 0.000 0.623 160 A CB -0.619 18.355 19.000 -0.043 0.000 0.818 160 A HN 0.681 nan 8.150 nan 0.000 0.443 161 L N 0.148 121.366 121.223 -0.008 0.000 2.042 161 L HA -0.180 4.160 4.340 0.000 0.000 0.210 161 L C 2.177 179.059 176.870 0.019 0.000 1.076 161 L CA 2.468 57.308 54.840 0.000 0.000 0.749 161 L CB -0.542 41.511 42.059 -0.011 0.000 0.893 161 L HN 0.523 nan 8.230 nan 0.000 0.432 162 E N -0.741 119.474 120.200 0.026 0.000 2.150 162 E HA -0.152 4.198 4.350 0.000 0.000 0.193 162 E C 2.135 178.766 176.600 0.052 0.000 0.985 162 E CA 0.889 57.309 56.400 0.032 0.000 0.814 162 E CB -0.223 29.497 29.700 0.032 0.000 0.752 162 E HN 0.668 nan 8.360 nan 0.000 0.466 163 A N 1.137 124.003 122.820 0.077 0.000 1.897 163 A HA -0.122 4.198 4.320 0.000 0.000 0.215 163 A C 2.114 179.831 177.584 0.221 0.000 1.181 163 A CA 0.711 52.835 52.037 0.145 0.000 0.620 163 A CB -0.388 18.705 19.000 0.156 0.000 0.821 163 A HN 0.205 nan 8.150 nan 0.000 0.443 164 L N -0.023 121.282 121.223 0.137 0.000 2.083 164 L HA -0.101 4.239 4.340 0.000 0.000 0.209 164 L C 2.374 179.309 176.870 0.109 0.000 1.083 164 L CA 2.629 57.544 54.840 0.125 0.000 0.752 164 L CB -1.093 40.987 42.059 0.035 0.000 0.899 164 L HN 0.363 nan 8.230 nan 0.000 0.433 165 T N -0.492 114.100 114.554 0.063 0.000 2.759 165 T HA -0.193 4.157 4.350 0.000 0.000 0.269 165 T C 2.010 176.721 174.700 0.017 0.000 1.042 165 T CA 1.633 63.751 62.100 0.030 0.000 1.140 165 T CB -0.144 68.731 68.868 0.011 0.000 0.864 165 T HN 0.382 nan 8.240 nan 0.000 0.455 166 R N -0.431 120.075 120.500 0.011 0.000 2.066 166 R HA -0.025 4.315 4.340 0.000 0.000 0.232 166 R C 2.321 178.530 176.300 -0.151 0.000 1.131 166 R CA 1.353 57.401 56.100 -0.086 0.000 0.955 166 R CB -0.437 29.774 30.300 -0.148 0.000 0.851 166 R HN 0.437 nan 8.270 nan 0.000 0.432 167 Y N 1.039 121.327 120.300 -0.019 0.000 2.181 167 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 167 Y C 2.236 178.117 175.900 -0.031 0.000 1.146 167 Y CA 1.216 59.301 58.100 -0.024 0.000 1.164 167 Y CB -0.246 38.196 38.460 -0.029 0.000 0.982 167 Y HN -0.007 nan 8.280 nan 0.000 0.515 168 L N -1.107 120.179 121.223 0.104 0.000 2.093 168 L HA -0.207 4.133 4.340 0.000 0.000 0.208 168 L C 2.647 179.519 176.870 0.004 0.000 1.085 168 L CA 0.947 55.811 54.840 0.040 0.000 0.755 168 L CB -0.773 41.303 42.059 0.029 0.000 0.904 168 L HN 0.213 nan 8.230 nan 0.000 0.435 169 A N -0.422 122.390 122.820 -0.014 0.000 1.933 169 A HA -0.133 4.187 4.320 0.000 0.000 0.218 169 A C 2.304 179.863 177.584 -0.043 0.000 1.175 169 A CA 1.764 53.781 52.037 -0.033 0.000 0.628 169 A CB -0.626 18.349 19.000 -0.043 0.000 0.814 169 A HN 0.206 nan 8.150 nan 0.000 0.444 170 V N -0.144 119.737 119.914 -0.056 0.000 2.302 170 V HA -0.176 3.944 4.120 0.000 0.000 0.243 170 V C 2.290 178.366 176.094 -0.029 0.000 1.036 170 V CA 1.929 64.195 62.300 -0.056 0.000 1.020 170 V CB -0.784 30.985 31.823 -0.091 0.000 0.657 170 V HN 0.601 nan 8.190 nan 0.000 0.453 171 E N 0.047 120.242 120.200 -0.008 0.000 2.268 171 E HA -0.075 4.275 4.350 0.000 0.000 0.195 171 E C 1.868 178.461 176.600 -0.011 0.000 0.995 171 E CA 0.838 57.239 56.400 0.002 0.000 0.836 171 E CB -0.017 29.698 29.700 0.026 0.000 0.763 171 E HN 0.508 nan 8.360 nan 0.000 0.491 172 L N 0.155 121.368 121.223 -0.017 0.000 2.607 172 L HA 0.096 4.436 4.340 0.000 0.000 0.228 172 L C 2.036 178.886 176.870 -0.033 0.000 1.123 172 L CA -0.108 54.717 54.840 -0.024 0.000 0.890 172 L CB 0.228 42.274 42.059 -0.022 0.000 1.103 172 L HN -0.009 nan 8.230 nan 0.000 0.468 173 S N 1.104 116.784 115.700 -0.034 0.000 2.383 173 S HA -0.085 4.385 4.470 0.000 0.000 0.229 173 S C -0.539 174.040 174.600 -0.035 0.000 1.030 173 S CA 1.341 59.517 58.200 -0.040 0.000 1.002 173 S CB -0.711 62.467 63.200 -0.037 0.000 0.829 173 S HN 0.315 nan 8.310 nan 0.000 0.467 174 P HA -0.038 nan 4.420 nan 0.000 0.225 174 P C 0.644 177.930 177.300 -0.024 0.000 1.148 174 P CA 1.000 64.087 63.100 -0.022 0.000 0.779 174 P CB 0.006 31.695 31.700 -0.017 0.000 0.780 175 K N -0.565 119.818 120.400 -0.028 0.000 2.417 175 K HA 0.080 4.400 4.320 0.000 0.000 0.196 175 K C 0.038 176.615 176.600 -0.037 0.000 1.023 175 K CA 0.081 56.351 56.287 -0.028 0.000 1.122 175 K CB 0.078 32.562 32.500 -0.026 0.000 0.850 175 K HN -0.055 nan 8.250 nan 0.000 0.521 176 Q N -0.035 119.736 119.800 -0.048 0.000 2.468 176 Q HA -0.198 4.142 4.340 0.000 0.000 0.289 176 Q C -0.568 175.366 176.000 -0.110 0.000 1.299 176 Q CA 1.045 56.806 55.803 -0.069 0.000 0.838 176 Q CB -2.398 26.308 28.738 -0.053 0.000 1.195 176 Q HN 0.454 nan 8.270 nan 0.000 0.456 177 I N 0.810 121.319 120.570 -0.102 0.000 2.362 177 I HA 0.379 4.549 4.170 0.000 0.000 0.289 177 I C 0.337 176.372 176.117 -0.137 0.000 0.994 177 I CA -1.013 60.212 61.300 -0.125 0.000 1.158 177 I CB 1.193 39.159 38.000 -0.057 0.000 1.315 177 I HN -0.019 nan 8.210 nan 0.000 0.451 178 I N 7.386 127.822 120.570 -0.223 0.000 2.321 178 I HA 0.309 4.479 4.170 0.000 0.000 0.291 178 I C -0.380 175.699 176.117 -0.064 0.000 0.998 178 I CA -0.344 60.864 61.300 -0.154 0.000 1.227 178 I CB 1.452 39.322 38.000 -0.217 0.000 1.368 178 I HN 0.153 nan 8.210 nan 0.000 0.466 179 V N 6.915 126.807 119.914 -0.037 0.000 2.487 179 V HA 0.625 4.745 4.120 0.000 0.000 0.298 179 V C -0.181 175.902 176.094 -0.020 0.000 1.028 179 V CA -0.636 61.653 62.300 -0.018 0.000 0.860 179 V CB 1.539 33.356 31.823 -0.011 0.000 0.991 179 V HN 0.756 nan 8.190 nan 0.000 0.427 180 N N 1.623 120.310 118.700 -0.022 0.000 3.243 180 N HA 0.868 5.608 4.740 0.000 0.000 0.280 180 N C -0.969 174.524 175.510 -0.028 0.000 1.545 180 N CA -0.371 52.667 53.050 -0.020 0.000 0.854 180 N CB 2.507 40.984 38.487 -0.016 0.000 1.612 180 N HN 0.813 nan 8.380 nan 0.000 0.577 181 A N -0.005 122.805 122.820 -0.017 0.000 2.566 181 A HA 0.749 5.069 4.320 0.000 0.000 0.292 181 A C -1.508 176.073 177.584 -0.004 0.000 1.112 181 A CA -0.458 51.566 52.037 -0.020 0.000 0.707 181 A CB 1.429 20.422 19.000 -0.011 0.000 1.302 181 A HN 0.230 nan 8.150 nan 0.000 0.409 182 V N 0.943 120.853 119.914 -0.006 0.000 2.577 182 V HA 0.657 4.777 4.120 0.000 0.000 0.303 182 V C 0.033 176.131 176.094 0.006 0.000 1.042 182 V CA -0.454 61.850 62.300 0.006 0.000 0.872 182 V CB 1.686 33.511 31.823 0.004 0.000 0.998 182 V HN 0.982 nan 8.190 nan 0.000 0.423 183 S N 3.485 119.191 115.700 0.011 0.000 2.451 183 S HA 0.803 5.273 4.470 0.000 0.000 0.301 183 S C 0.101 174.704 174.600 0.005 0.000 1.116 183 S CA -0.030 58.178 58.200 0.013 0.000 1.093 183 S CB 1.220 64.430 63.200 0.017 0.000 1.017 183 S HN 1.097 nan 8.310 nan 0.000 0.482 184 G N 2.514 111.316 108.800 0.003 0.000 2.441 184 G HA2 0.634 4.594 3.960 0.000 0.000 0.334 184 G HA3 0.634 4.594 3.960 0.000 0.000 0.334 184 G C 0.339 175.221 174.900 -0.030 0.000 1.161 184 G CA -0.500 44.593 45.100 -0.011 0.000 0.935 184 G HN 0.962 nan 8.290 nan 0.000 0.488 185 G N -0.644 108.131 108.800 -0.041 0.000 2.553 185 G HA2 0.588 4.548 3.960 0.000 0.000 0.278 185 G HA3 0.588 4.548 3.960 0.000 0.000 0.278 185 G C 0.511 175.362 174.900 -0.081 0.000 1.349 185 G CA 0.220 45.280 45.100 -0.066 0.000 1.037 185 G HN 1.137 nan 8.290 nan 0.000 0.508 186 A N -0.979 121.774 122.820 -0.112 0.000 2.462 186 A HA 0.549 4.869 4.320 0.000 0.000 0.243 186 A C -0.037 177.490 177.584 -0.095 0.000 1.076 186 A CA 0.128 52.081 52.037 -0.140 0.000 0.773 186 A CB -0.109 18.778 19.000 -0.188 0.000 1.010 186 A HN 0.504 nan 8.150 nan 0.000 0.493 187 I N 1.047 121.568 120.570 -0.083 0.000 2.608 187 I HA 0.212 4.382 4.170 0.000 0.000 0.295 187 I C -0.738 175.349 176.117 -0.050 0.000 1.049 187 I CA -0.744 60.526 61.300 -0.051 0.000 1.063 187 I CB 2.232 40.217 38.000 -0.026 0.000 1.248 187 I HN 0.567 nan 8.210 nan 0.000 0.424 188 D N 4.619 124.994 120.400 -0.040 0.000 2.551 188 D HA 0.133 4.773 4.640 0.000 0.000 0.223 188 D C 0.056 176.345 176.300 -0.018 0.000 1.144 188 D CA 0.121 54.099 54.000 -0.036 0.000 1.025 188 D CB 0.175 40.955 40.800 -0.033 0.000 1.085 188 D HN 0.678 nan 8.370 nan 0.000 0.506 189 T N -1.264 113.286 114.554 -0.007 0.000 2.905 189 T HA 0.284 4.634 4.350 0.000 0.000 0.283 189 T C 1.002 175.709 174.700 0.013 0.000 1.031 189 T CA -0.746 61.361 62.100 0.010 0.000 1.002 189 T CB 1.187 70.073 68.868 0.030 0.000 1.200 189 T HN -0.170 nan 8.240 nan 0.000 0.560 190 D N 0.241 120.650 120.400 0.016 0.000 2.263 190 D HA 0.050 4.690 4.640 0.000 0.000 0.208 190 D C 2.153 178.440 176.300 -0.020 0.000 0.971 190 D CA 1.255 55.249 54.000 -0.010 0.000 0.867 190 D CB -0.579 40.220 40.800 -0.003 0.000 0.929 190 D HN 0.709 nan 8.370 nan 0.000 0.492 191 A N 0.356 123.224 122.820 0.080 0.000 2.067 191 A HA -0.074 4.246 4.320 0.000 0.000 0.219 191 A C 2.204 179.956 177.584 0.281 0.000 1.158 191 A CA 0.541 52.711 52.037 0.222 0.000 0.661 191 A CB -0.517 18.658 19.000 0.291 0.000 0.801 191 A HN 0.232 nan 8.150 nan 0.000 0.452 192 L N -0.763 120.554 121.223 0.158 0.000 2.275 192 L HA -0.109 4.231 4.340 0.000 0.000 0.215 192 L C 1.885 178.890 176.870 0.224 0.000 1.119 192 L CA 0.746 55.691 54.840 0.173 0.000 0.790 192 L CB -0.361 41.675 42.059 -0.037 0.000 0.919 192 L HN 0.246 nan 8.230 nan 0.000 0.443 193 K N -0.342 120.083 120.400 0.042 0.000 2.442 193 K HA -0.132 4.188 4.320 0.000 0.000 0.198 193 K C 1.646 178.227 176.600 -0.033 0.000 1.042 193 K CA 1.036 57.306 56.287 -0.029 0.000 0.958 193 K CB -0.405 32.027 32.500 -0.114 0.000 0.766 193 K HN 0.502 nan 8.250 nan 0.000 0.474 194 H N -1.126 118.053 119.070 0.181 0.000 2.495 194 H HA 0.029 4.585 4.556 0.000 0.000 0.287 194 H C -0.050 175.291 175.328 0.022 0.000 1.033 194 H CA 0.054 56.141 56.048 0.064 0.000 1.307 194 H CB -0.045 29.703 29.762 -0.023 0.000 1.401 194 H HN -0.032 nan 8.280 nan 0.000 0.555 195 F N 1.705 121.727 119.950 0.119 0.000 2.420 195 F HA 0.153 4.680 4.527 0.000 0.000 0.352 195 F C -1.265 174.563 175.800 0.047 0.000 1.108 195 F CA -3.032 55.017 58.000 0.082 0.000 1.162 195 F CB 1.103 40.139 39.000 0.060 0.000 1.118 195 F HN 0.000 nan 8.300 nan 0.000 0.510 196 P HA -0.143 nan 4.420 nan 0.000 0.222 196 P C 0.451 177.827 177.300 0.127 0.000 1.147 196 P CA 1.162 64.334 63.100 0.121 0.000 0.790 196 P CB 0.053 31.798 31.700 0.075 0.000 0.780 197 N N -0.321 118.484 118.700 0.175 0.000 2.327 197 N HA 0.024 4.764 4.740 0.000 0.000 0.231 197 N C 1.415 176.971 175.510 0.076 0.000 1.130 197 N CA -0.305 52.816 53.050 0.119 0.000 0.845 197 N CB -0.571 37.987 38.487 0.120 0.000 1.073 197 N HN 0.046 nan 8.380 nan 0.000 0.496 198 R N 1.276 121.833 120.500 0.094 0.000 2.133 198 R HA -0.239 4.101 4.340 0.000 0.000 0.245 198 R C 0.818 177.099 176.300 -0.031 0.000 1.137 198 R CA 2.408 58.514 56.100 0.010 0.000 0.947 198 R CB 0.161 30.487 30.300 0.044 0.000 0.865 198 R HN 0.226 nan 8.270 nan 0.000 0.437 199 E N 0.451 120.648 120.200 -0.005 0.000 2.153 199 E HA -0.155 4.195 4.350 0.000 0.000 0.194 199 E C 1.618 178.204 176.600 -0.023 0.000 0.988 199 E CA 1.406 57.798 56.400 -0.015 0.000 0.811 199 E CB -0.267 29.432 29.700 -0.002 0.000 0.746 199 E HN 0.432 nan 8.360 nan 0.000 0.466 200 D N 0.369 120.759 120.400 -0.015 0.000 2.117 200 D HA -0.083 4.557 4.640 0.000 0.000 0.198 200 D C 2.018 178.289 176.300 -0.049 0.000 0.982 200 D CA 0.732 54.721 54.000 -0.018 0.000 0.828 200 D CB -0.204 40.597 40.800 0.002 0.000 0.967 200 D HN 0.169 nan 8.370 nan 0.000 0.464 201 L N 0.402 121.573 121.223 -0.087 0.000 2.012 201 L HA -0.164 4.176 4.340 0.000 0.000 0.210 201 L C 2.626 179.422 176.870 -0.122 0.000 1.073 201 L CA 0.767 55.520 54.840 -0.147 0.000 0.748 201 L CB -0.380 41.510 42.059 -0.283 0.000 0.891 201 L HN 0.040 nan 8.230 nan 0.000 0.431 202 L N -0.542 120.620 121.223 -0.102 0.000 2.046 202 L HA -0.228 4.112 4.340 0.000 0.000 0.208 202 L C 2.644 179.480 176.870 -0.057 0.000 1.077 202 L CA 1.267 56.061 54.840 -0.078 0.000 0.747 202 L CB -0.455 41.568 42.059 -0.061 0.000 0.896 202 L HN 0.277 nan 8.230 nan 0.000 0.432 203 E N 0.514 120.686 120.200 -0.045 0.000 2.051 203 E HA -0.284 4.066 4.350 0.000 0.000 0.192 203 E C 1.880 178.459 176.600 -0.034 0.000 0.991 203 E CA 1.740 58.121 56.400 -0.032 0.000 0.799 203 E CB -0.223 29.464 29.700 -0.023 0.000 0.748 203 E HN 0.392 nan 8.360 nan 0.000 0.449 204 D N -0.390 119.986 120.400 -0.040 0.000 2.104 204 D HA -0.204 4.436 4.640 0.000 0.000 0.194 204 D C 1.813 178.086 176.300 -0.045 0.000 0.994 204 D CA 1.650 55.626 54.000 -0.039 0.000 0.830 204 D CB -0.102 40.671 40.800 -0.044 0.000 0.959 204 D HN 0.287 nan 8.370 nan 0.000 0.452 205 A N 0.992 123.776 122.820 -0.060 0.000 1.902 205 A HA -0.161 4.159 4.320 0.000 0.000 0.217 205 A C 2.360 179.918 177.584 -0.043 0.000 1.181 205 A CA 1.270 53.273 52.037 -0.058 0.000 0.623 205 A CB -0.504 18.452 19.000 -0.072 0.000 0.818 205 A HN 0.219 nan 8.150 nan 0.000 0.443 206 R N -1.288 119.188 120.500 -0.040 0.000 2.092 206 R HA -0.054 4.286 4.340 0.000 0.000 0.231 206 R C 2.180 178.465 176.300 -0.025 0.000 1.119 206 R CA 1.330 57.412 56.100 -0.031 0.000 0.970 206 R CB -0.084 30.199 30.300 -0.029 0.000 0.864 206 R HN 0.444 nan 8.270 nan 0.000 0.440 207 Q N -0.688 119.097 119.800 -0.024 0.000 2.349 207 Q HA 0.113 4.453 4.340 0.000 0.000 0.209 207 Q C 0.883 176.872 176.000 -0.018 0.000 0.920 207 Q CA 0.882 56.673 55.803 -0.019 0.000 0.901 207 Q CB 0.468 29.196 28.738 -0.017 0.000 1.021 207 Q HN 0.268 nan 8.270 nan 0.000 0.519 208 N N -0.171 118.516 118.700 -0.022 0.000 2.184 208 N HA 0.045 4.785 4.740 0.000 0.000 0.206 208 N C -0.424 175.074 175.510 -0.021 0.000 1.151 208 N CA 0.150 53.189 53.050 -0.019 0.000 0.878 208 N CB 0.942 39.418 38.487 -0.018 0.000 1.014 208 N HN -0.018 nan 8.380 nan 0.000 0.512 209 T N 2.636 117.175 114.554 -0.024 0.000 2.769 209 T HA 0.124 4.474 4.350 0.000 0.000 0.293 209 T C -1.496 173.192 174.700 -0.020 0.000 0.931 209 T CA -0.928 61.158 62.100 -0.025 0.000 1.139 209 T CB 1.791 70.642 68.868 -0.029 0.000 0.881 209 T HN 0.013 nan 8.240 nan 0.000 0.532 210 P HA -0.128 nan 4.420 nan 0.000 0.216 210 P C 1.488 178.778 177.300 -0.017 0.000 1.150 210 P CA 0.754 63.844 63.100 -0.016 0.000 0.843 210 P CB 0.076 31.767 31.700 -0.015 0.000 0.787 211 A N -0.875 121.934 122.820 -0.019 0.000 2.076 211 A HA 0.066 4.386 4.320 0.000 0.000 0.220 211 A C 1.889 179.462 177.584 -0.018 0.000 1.160 211 A CA 1.807 53.832 52.037 -0.019 0.000 0.653 211 A CB -1.549 17.438 19.000 -0.021 0.000 0.801 211 A HN 0.304 nan 8.150 nan 0.000 0.455 212 G N -1.494 107.295 108.800 -0.019 0.000 2.157 212 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 212 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 212 G C 0.146 175.034 174.900 -0.019 0.000 0.982 212 G CA 0.636 45.725 45.100 -0.017 0.000 0.650 212 G HN 1.389 nan 8.290 nan 0.000 0.527 213 R N -1.712 118.776 120.500 -0.021 0.000 2.733 213 R HA 0.768 5.109 4.340 0.000 0.000 0.272 213 R C -0.197 176.087 176.300 -0.027 0.000 1.029 213 R CA -1.283 54.804 56.100 -0.023 0.000 0.888 213 R CB 0.601 30.889 30.300 -0.021 0.000 1.251 213 R HN 0.116 nan 8.270 nan 0.000 0.464 214 M N 1.251 120.833 119.600 -0.029 0.000 2.228 214 M HA 0.210 4.690 4.480 0.000 0.000 0.326 214 M C 0.047 176.328 176.300 -0.032 0.000 1.122 214 M CA -0.767 54.512 55.300 -0.035 0.000 1.161 214 M CB 1.432 34.009 32.600 -0.039 0.000 1.437 214 M HN 0.348 nan 8.290 nan 0.000 0.465 215 V N 2.407 122.300 119.914 -0.035 0.000 2.788 215 V HA -0.034 4.086 4.120 0.000 0.000 0.307 215 V C 0.410 176.488 176.094 -0.027 0.000 1.069 215 V CA 0.325 62.607 62.300 -0.030 0.000 1.173 215 V CB -0.037 31.767 31.823 -0.032 0.000 0.925 215 V HN 0.686 nan 8.190 nan 0.000 0.492 216 E N 2.667 122.854 120.200 -0.021 0.000 2.281 216 E HA 0.442 4.792 4.350 0.000 0.000 0.262 216 E C 1.070 177.662 176.600 -0.013 0.000 0.933 216 E CA -0.855 55.535 56.400 -0.017 0.000 0.809 216 E CB 2.118 31.809 29.700 -0.015 0.000 1.242 216 E HN 0.443 nan 8.360 nan 0.000 0.418 217 I N 1.016 121.580 120.570 -0.009 0.000 2.194 217 I HA -0.339 3.831 4.170 0.000 0.000 0.246 217 I C 2.517 178.631 176.117 -0.005 0.000 1.093 217 I CA 1.458 62.755 61.300 -0.004 0.000 1.355 217 I CB -0.196 37.804 38.000 -0.001 0.000 1.046 217 I HN 0.483 nan 8.210 nan 0.000 0.413 218 K N 0.894 121.291 120.400 -0.006 0.000 2.113 218 K HA -0.251 4.069 4.320 0.000 0.000 0.208 218 K C 1.556 178.152 176.600 -0.006 0.000 1.047 218 K CA 1.985 58.269 56.287 -0.005 0.000 0.928 218 K CB -0.117 32.379 32.500 -0.006 0.000 0.716 218 K HN 0.347 nan 8.250 nan 0.000 0.446 219 D N 0.444 120.838 120.400 -0.009 0.000 2.117 219 D HA -0.168 4.472 4.640 0.000 0.000 0.198 219 D C 2.034 178.331 176.300 -0.005 0.000 0.982 219 D CA 1.058 55.051 54.000 -0.010 0.000 0.828 219 D CB -0.038 40.753 40.800 -0.015 0.000 0.967 219 D HN 0.270 nan 8.370 nan 0.000 0.464 220 M N 0.628 120.225 119.600 -0.005 0.000 2.086 220 M HA -0.095 4.385 4.480 0.000 0.000 0.261 220 M C 2.542 178.842 176.300 0.000 0.000 1.067 220 M CA 0.699 55.998 55.300 -0.002 0.000 1.116 220 M CB -0.999 31.599 32.600 -0.003 0.000 1.348 220 M HN -0.100 nan 8.290 nan 0.000 0.407 221 V N 0.912 120.824 119.914 -0.003 0.000 2.332 221 V HA -0.275 3.845 4.120 0.000 0.000 0.248 221 V C 1.974 178.072 176.094 0.007 0.000 1.055 221 V CA 1.917 64.214 62.300 -0.004 0.000 1.038 221 V CB -0.896 30.924 31.823 -0.006 0.000 0.651 221 V HN 0.338 nan 8.190 nan 0.000 0.450 222 D N -0.108 120.299 120.400 0.011 0.000 2.123 222 D HA -0.147 4.493 4.640 0.000 0.000 0.196 222 D C 2.289 178.623 176.300 0.057 0.000 0.992 222 D CA 1.926 55.940 54.000 0.023 0.000 0.833 222 D CB -0.370 40.432 40.800 0.004 0.000 0.954 222 D HN 0.405 nan 8.370 nan 0.000 0.455 223 T N 0.234 114.820 114.554 0.052 0.000 2.857 223 T HA -0.050 4.300 4.350 0.000 0.000 0.266 223 T C 2.249 177.015 174.700 0.110 0.000 1.048 223 T CA 0.488 62.653 62.100 0.109 0.000 1.139 223 T CB -0.150 68.762 68.868 0.072 0.000 0.874 223 T HN -0.041 nan 8.240 nan 0.000 0.455 224 V N 1.696 121.631 119.914 0.035 0.000 2.282 224 V HA -0.233 3.887 4.120 0.000 0.000 0.249 224 V C 2.507 178.584 176.094 -0.028 0.000 1.057 224 V CA 2.089 64.380 62.300 -0.015 0.000 1.032 224 V CB -0.626 31.170 31.823 -0.046 0.000 0.645 224 V HN 0.571 nan 8.190 nan 0.000 0.447 225 E N -0.240 119.962 120.200 0.003 0.000 2.058 225 E HA -0.297 4.053 4.350 0.000 0.000 0.194 225 E C 2.127 178.744 176.600 0.029 0.000 0.997 225 E CA 1.950 58.350 56.400 0.001 0.000 0.801 225 E CB -0.276 29.446 29.700 0.036 0.000 0.746 225 E HN 0.632 nan 8.360 nan 0.000 0.450 226 F N 0.994 120.913 119.950 -0.052 0.000 2.102 226 F HA -0.170 4.357 4.527 0.000 0.000 0.298 226 F C 1.930 177.694 175.800 -0.061 0.000 1.105 226 F CA 1.274 59.247 58.000 -0.046 0.000 1.239 226 F CB -0.024 38.958 39.000 -0.030 0.000 0.991 226 F HN -0.001 nan 8.300 nan 0.000 0.474 227 L N 0.444 121.492 121.223 -0.292 0.000 2.376 227 L HA -0.096 4.244 4.340 0.000 0.000 0.219 227 L C 2.022 178.694 176.870 -0.330 0.000 1.133 227 L CA 0.792 55.406 54.840 -0.376 0.000 0.816 227 L CB -0.460 41.514 42.059 -0.141 0.000 0.933 227 L HN 0.308 nan 8.230 nan 0.000 0.449 228 V N -4.625 115.081 119.914 -0.347 0.000 3.647 228 V HA 0.095 4.215 4.120 0.000 0.000 0.279 228 V C 1.917 177.602 176.094 -0.682 0.000 1.314 228 V CA 0.691 62.639 62.300 -0.588 0.000 1.125 228 V CB 0.067 31.678 31.823 -0.353 0.000 0.907 228 V HN 0.388 nan 8.190 nan 0.000 0.434 229 S N 0.686 116.131 115.700 -0.425 0.000 2.593 229 S HA 0.041 4.511 4.470 0.000 0.000 0.217 229 S C 1.490 176.001 174.600 -0.149 0.000 0.966 229 S CA 0.874 58.950 58.200 -0.207 0.000 0.914 229 S CB -0.159 62.989 63.200 -0.088 0.000 0.776 229 S HN 2.069 nan 8.310 nan 0.000 0.523 230 S N -0.179 115.411 115.700 -0.184 0.000 2.524 230 S HA -0.216 4.254 4.470 0.000 0.000 0.254 230 S C 0.775 175.360 174.600 -0.025 0.000 1.258 230 S CA 1.111 59.307 58.200 -0.007 0.000 1.448 230 S CB -1.997 61.224 63.200 0.036 0.000 1.806 230 S HN 0.460 nan 8.310 nan 0.000 0.630 231 K N 1.640 121.994 120.400 -0.076 0.000 2.444 231 K HA 0.617 4.937 4.320 0.000 0.000 0.193 231 K C 1.287 177.817 176.600 -0.116 0.000 1.024 231 K CA 0.832 57.114 56.287 -0.008 0.000 1.077 231 K CB 0.026 32.616 32.500 0.150 0.000 0.833 231 K HN 0.897 nan 8.250 nan 0.000 0.517 232 A N 0.160 122.796 122.820 -0.307 0.000 2.610 232 A HA 0.172 4.492 4.320 0.000 0.000 0.291 232 A C 0.268 177.771 177.584 -0.135 0.000 1.116 232 A CA -0.298 51.501 52.037 -0.397 0.000 0.963 232 A CB 0.209 18.651 19.000 -0.930 0.000 1.220 232 A HN -0.059 nan 8.150 nan 0.000 0.530 233 D N -0.030 120.349 120.400 -0.036 0.000 2.310 233 D HA -0.047 4.593 4.640 0.000 0.000 0.212 233 D C 1.271 177.562 176.300 -0.014 0.000 0.965 233 D CA 1.035 55.038 54.000 0.006 0.000 0.879 233 D CB 0.129 40.945 40.800 0.027 0.000 0.921 233 D HN 0.325 nan 8.370 nan 0.000 0.510 234 M N 0.027 119.622 119.600 -0.009 0.000 2.404 234 M HA 0.227 4.707 4.480 0.000 0.000 0.271 234 M C 0.011 176.311 176.300 -0.000 0.000 1.128 234 M CA -0.140 55.157 55.300 -0.004 0.000 0.982 234 M CB 0.484 33.088 32.600 0.007 0.000 1.445 234 M HN -0.134 nan 8.290 nan 0.000 0.495 235 I N 1.939 122.505 120.570 -0.007 0.000 2.325 235 I HA 0.229 4.399 4.170 0.000 0.000 0.291 235 I C 0.137 176.245 176.117 -0.014 0.000 1.019 235 I CA -0.091 61.210 61.300 0.002 0.000 1.302 235 I CB 0.565 38.572 38.000 0.012 0.000 1.401 235 I HN 0.063 nan 8.210 nan 0.000 0.485 236 R N 4.338 124.829 120.500 -0.014 0.000 2.574 236 R HA 0.412 4.752 4.340 0.000 0.000 0.288 236 R C 0.399 176.683 176.300 -0.026 0.000 1.004 236 R CA -0.585 55.500 56.100 -0.025 0.000 0.895 236 R CB 1.968 32.248 30.300 -0.033 0.000 1.191 236 R HN 0.888 nan 8.270 nan 0.000 0.444 237 G N 1.643 110.426 108.800 -0.028 0.000 2.153 237 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 237 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 237 G C 0.075 174.963 174.900 -0.020 0.000 0.994 237 G CA 0.212 45.293 45.100 -0.032 0.000 0.698 237 G HN 0.418 nan 8.290 nan 0.000 0.521 238 Q N -0.014 119.781 119.800 -0.008 0.000 2.214 238 Q HA 0.604 4.944 4.340 0.000 0.000 0.251 238 Q C -0.157 175.848 176.000 0.008 0.000 0.936 238 Q CA -0.043 55.762 55.803 0.003 0.000 0.894 238 Q CB 1.529 30.276 28.738 0.016 0.000 1.252 238 Q HN 0.179 nan 8.270 nan 0.000 0.448 239 T N 2.177 116.738 114.554 0.013 0.000 2.772 239 T HA 0.525 4.875 4.350 0.000 0.000 0.288 239 T C 0.274 174.987 174.700 0.022 0.000 0.994 239 T CA -0.384 61.725 62.100 0.016 0.000 0.951 239 T CB 0.276 69.153 68.868 0.016 0.000 0.933 239 T HN 0.302 nan 8.240 nan 0.000 0.447 240 I N 4.121 124.709 120.570 0.029 0.000 2.365 240 I HA 0.381 4.551 4.170 0.000 0.000 0.291 240 I C 0.042 176.172 176.117 0.022 0.000 1.004 240 I CA -0.673 60.648 61.300 0.035 0.000 1.311 240 I CB 1.117 39.153 38.000 0.060 0.000 1.401 240 I HN 0.453 nan 8.210 nan 0.000 0.491 241 I N 6.909 127.488 120.570 0.014 0.000 2.315 241 I HA 0.213 4.383 4.170 0.000 0.000 0.291 241 I C -0.429 175.688 176.117 -0.000 0.000 1.006 241 I CA -0.491 60.813 61.300 0.006 0.000 1.265 241 I CB 1.403 39.406 38.000 0.004 0.000 1.387 241 I HN 0.217 nan 8.210 nan 0.000 0.475 242 V N 6.272 126.184 119.914 -0.004 0.000 2.284 242 V HA 0.245 4.365 4.120 0.000 0.000 0.274 242 V C -0.196 175.888 176.094 -0.017 0.000 1.023 242 V CA -0.290 62.004 62.300 -0.010 0.000 0.808 242 V CB 0.911 32.730 31.823 -0.007 0.000 1.035 242 V HN 0.889 nan 8.190 nan 0.000 0.445 243 D N 2.492 122.880 120.400 -0.020 0.000 2.563 243 D HA 0.156 4.796 4.640 0.000 0.000 0.256 243 D C 1.212 177.495 176.300 -0.027 0.000 1.400 243 D CA 0.398 54.382 54.000 -0.026 0.000 0.800 243 D CB 0.450 41.234 40.800 -0.027 0.000 1.145 243 D HN 0.707 nan 8.370 nan 0.000 0.501 244 G N 0.425 109.210 108.800 -0.024 0.000 2.166 244 G HA2 -0.094 3.866 3.960 0.000 0.000 0.260 244 G HA3 -0.094 3.866 3.960 0.000 0.000 0.260 244 G C 1.276 176.163 174.900 -0.021 0.000 0.986 244 G CA 0.835 45.921 45.100 -0.024 0.000 0.683 244 G HN 1.498 nan 8.290 nan 0.000 0.527 245 G N -1.030 107.758 108.800 -0.020 0.000 2.175 245 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 245 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 245 G C 1.041 175.931 174.900 -0.016 0.000 0.982 245 G CA 1.350 46.440 45.100 -0.016 0.000 0.641 245 G HN 1.407 nan 8.290 nan 0.000 0.527 246 R N 2.027 122.514 120.500 -0.021 0.000 2.081 246 R HA -0.032 4.308 4.340 0.000 0.000 0.235 246 R C 2.810 179.100 176.300 -0.017 0.000 1.131 246 R CA 2.768 58.855 56.100 -0.022 0.000 0.960 246 R CB -0.655 29.626 30.300 -0.032 0.000 0.856 246 R HN 0.803 nan 8.270 nan 0.000 0.436 247 S N -0.294 115.397 115.700 -0.015 0.000 2.515 247 S HA -0.027 4.443 4.470 0.000 0.000 0.231 247 S C 1.864 176.463 174.600 -0.002 0.000 0.987 247 S CA 0.763 58.958 58.200 -0.008 0.000 0.936 247 S CB -0.362 62.834 63.200 -0.006 0.000 0.766 247 S HN 0.369 nan 8.310 nan 0.000 0.528 248 L N 0.524 121.745 121.223 -0.004 0.000 2.217 248 L HA 0.184 4.524 4.340 0.000 0.000 0.211 248 L C 1.058 177.928 176.870 -0.000 0.000 1.107 248 L CA 0.372 55.211 54.840 -0.002 0.000 0.783 248 L CB -0.585 41.471 42.059 -0.004 0.000 0.919 248 L HN 0.295 nan 8.230 nan 0.000 0.442 249 L N -1.122 120.100 121.223 -0.002 0.000 2.472 249 L HA 0.072 4.412 4.340 0.000 0.000 0.260 249 L C 1.137 178.010 176.870 0.004 0.000 1.209 249 L CA -0.340 54.500 54.840 -0.001 0.000 0.817 249 L CB 0.742 42.799 42.059 -0.003 0.000 1.106 249 L HN -0.179 nan 8.230 nan 0.000 0.479 250 V N 0.486 120.403 119.914 0.004 0.000 2.906 250 V HA 0.353 4.473 4.120 0.000 0.000 0.221 250 V C 0.382 176.480 176.094 0.006 0.000 1.147 250 V CA 0.231 62.535 62.300 0.007 0.000 1.235 250 V CB 0.546 32.373 31.823 0.007 0.000 1.000 250 V HN 0.551 nan 8.190 nan 0.000 0.510 251 L N 0.000 121.226 121.223 0.004 0.000 2.949 251 L HA 0.000 4.340 4.340 0.000 0.000 0.249 251 L CA 0.000 54.842 54.840 0.003 0.000 0.813 251 L CB 0.000 42.061 42.059 0.003 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502