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 1qlb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTNESILESY SGVTPERKKS RMPAKLDWWQ SATGLFLGLF MIGHMFFVST DATA SEQUENCE ILLGDNVMLW VTKKFELDFI FEGGKPIVVS FLAAFVFAVF IAHAFLAMRK DATA SEQUENCE FPINYRQYLT FKTHKDLMRH GDTTLWWIQA MTGFAMFFLG SVHLYIMMTQ DATA SEQUENCE PQTIGPVSSS FRMVSEWMWP LYLVLLFAVE LHGSVGLYRL AVKWGWFDGE DATA SEQUENCE TPDKTRANLK KLKTLMSAFL IVLGLLTFGA YVKKGLEQTD PNIDYKYFDY DATA SEQUENCE KRTH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 T N -1.582 112.979 114.554 0.011 0.000 2.940 2 T HA 0.540 4.892 4.350 0.003 0.000 0.288 2 T C 0.413 175.116 174.700 0.004 0.000 1.033 2 T CA -0.203 61.901 62.100 0.006 0.000 1.033 2 T CB 1.485 70.357 68.868 0.007 0.000 1.079 2 T HN 0.688 nan 8.240 nan 0.000 0.496 3 N N 0.992 119.690 118.700 -0.003 0.000 2.104 3 N HA -0.141 4.601 4.740 0.003 0.000 0.190 3 N C 1.935 177.445 175.510 0.000 0.000 1.024 3 N CA 1.567 54.611 53.050 -0.010 0.000 0.853 3 N CB -0.158 38.321 38.487 -0.014 0.000 1.008 3 N HN 0.802 nan 8.380 nan 0.000 0.424 4 E N 0.106 120.311 120.200 0.008 0.000 2.153 4 E HA -0.115 4.237 4.350 0.003 0.000 0.194 4 E C 1.720 178.338 176.600 0.029 0.000 0.988 4 E CA 0.889 57.299 56.400 0.017 0.000 0.811 4 E CB -0.670 29.040 29.700 0.016 0.000 0.746 4 E HN 0.227 nan 8.360 nan 0.000 0.466 5 S N 0.528 116.246 115.700 0.030 0.000 2.383 5 S HA -0.024 4.448 4.470 0.003 0.000 0.227 5 S C 2.051 176.692 174.600 0.068 0.000 1.026 5 S CA 0.535 58.761 58.200 0.044 0.000 0.981 5 S CB -0.208 63.015 63.200 0.038 0.000 0.818 5 S HN 0.257 nan 8.310 nan 0.000 0.472 6 I N 1.062 121.665 120.570 0.054 0.000 2.286 6 I HA -0.123 4.049 4.170 0.003 0.000 0.245 6 I C 2.094 178.274 176.117 0.104 0.000 1.104 6 I CA 0.891 62.234 61.300 0.072 0.000 1.397 6 I CB -0.316 37.663 38.000 -0.035 0.000 1.072 6 I HN 0.279 nan 8.210 nan 0.000 0.417 7 L N 0.403 121.656 121.223 0.051 0.000 2.083 7 L HA -0.229 4.112 4.340 0.003 0.000 0.209 7 L C 2.582 179.511 176.870 0.097 0.000 1.083 7 L CA 1.489 56.366 54.840 0.061 0.000 0.752 7 L CB -0.564 41.512 42.059 0.029 0.000 0.899 7 L HN 0.330 nan 8.230 nan 0.000 0.433 8 E N -0.229 120.022 120.200 0.083 0.000 2.107 8 E HA -0.163 4.189 4.350 0.003 0.000 0.191 8 E C 2.252 178.903 176.600 0.086 0.000 0.982 8 E CA 1.177 57.621 56.400 0.073 0.000 0.809 8 E CB 0.191 29.924 29.700 0.055 0.000 0.756 8 E HN 0.343 nan 8.360 nan 0.000 0.459 9 S N -0.235 115.538 115.700 0.122 0.000 2.356 9 S HA -0.144 4.328 4.470 0.003 0.000 0.223 9 S C 1.620 176.251 174.600 0.052 0.000 1.032 9 S CA 1.111 59.368 58.200 0.095 0.000 1.005 9 S CB -0.324 62.965 63.200 0.148 0.000 0.867 9 S HN 0.375 nan 8.310 nan 0.000 0.449 10 Y N 1.652 121.957 120.300 0.009 0.000 2.395 10 Y HA -0.004 4.548 4.550 0.003 0.000 0.293 10 Y C 2.817 178.721 175.900 0.007 0.000 1.123 10 Y CA 0.907 59.012 58.100 0.007 0.000 1.227 10 Y CB -0.231 38.233 38.460 0.006 0.000 1.012 10 Y HN 0.376 nan 8.280 nan 0.000 0.552 11 S N -2.161 113.623 115.700 0.140 0.000 2.502 11 S HA 0.296 4.768 4.470 0.003 0.000 0.215 11 S C 1.892 176.518 174.600 0.044 0.000 1.009 11 S CA 0.410 58.658 58.200 0.080 0.000 0.908 11 S CB 0.124 63.366 63.200 0.071 0.000 0.801 11 S HN 0.503 nan 8.310 nan 0.000 0.505 12 G N 0.330 109.153 108.800 0.038 0.000 2.184 12 G HA2 -0.226 3.736 3.960 0.003 0.000 0.264 12 G HA3 -0.226 3.736 3.960 0.003 0.000 0.264 12 G C 0.076 174.991 174.900 0.025 0.000 0.975 12 G CA 0.406 45.518 45.100 0.020 0.000 0.642 12 G HN 0.874 nan 8.290 nan 0.000 0.536 13 V N -0.768 119.166 119.914 0.033 0.000 3.158 13 V HA 0.803 4.925 4.120 0.003 0.000 0.311 13 V C 0.747 176.861 176.094 0.034 0.000 1.181 13 V CA 0.105 62.422 62.300 0.030 0.000 1.054 13 V CB 2.090 33.928 31.823 0.025 0.000 1.085 13 V HN 0.245 nan 8.190 nan 0.000 0.446 14 T N 3.042 117.613 114.554 0.029 0.000 2.882 14 T HA 0.267 4.618 4.350 0.003 0.000 0.287 14 T C -1.933 172.782 174.700 0.025 0.000 1.014 14 T CA -0.744 61.372 62.100 0.027 0.000 1.049 14 T CB 1.475 70.358 68.868 0.024 0.000 1.001 14 T HN 0.570 nan 8.240 nan 0.000 0.525 15 P HA -0.030 nan 4.420 nan 0.000 0.221 15 P C 0.766 178.075 177.300 0.015 0.000 1.145 15 P CA 0.968 64.079 63.100 0.018 0.000 0.795 15 P CB 0.179 31.888 31.700 0.015 0.000 0.775 16 E N -1.304 118.906 120.200 0.015 0.000 2.479 16 E HA 0.078 4.430 4.350 0.003 0.000 0.193 16 E C 0.119 176.728 176.600 0.014 0.000 1.049 16 E CA -0.211 56.197 56.400 0.013 0.000 0.870 16 E CB -0.188 29.519 29.700 0.012 0.000 0.944 16 E HN 0.030 nan 8.360 nan 0.000 0.492 17 R N 1.214 121.724 120.500 0.017 0.000 3.322 17 R HA -0.163 4.179 4.340 0.003 0.000 0.266 17 R C -1.240 175.069 176.300 0.016 0.000 1.072 17 R CA 0.659 56.770 56.100 0.017 0.000 0.715 17 R CB -1.283 29.026 30.300 0.015 0.000 1.199 17 R HN 0.008 nan 8.270 nan 0.000 0.421 18 K N 0.693 121.104 120.400 0.018 0.000 2.443 18 K HA 0.404 4.726 4.320 0.003 0.000 0.251 18 K C -0.641 175.972 176.600 0.021 0.000 0.972 18 K CA -1.162 55.135 56.287 0.018 0.000 0.833 18 K CB 1.614 34.124 32.500 0.017 0.000 1.317 18 K HN 0.037 nan 8.250 nan 0.000 0.441 19 K N 0.860 121.272 120.400 0.020 0.000 2.295 19 K HA 0.097 4.419 4.320 0.003 0.000 0.270 19 K C 0.267 176.884 176.600 0.028 0.000 1.011 19 K CA -0.258 56.043 56.287 0.023 0.000 0.953 19 K CB 1.096 33.609 32.500 0.021 0.000 0.956 19 K HN 0.459 nan 8.250 nan 0.000 0.477 20 S N 0.885 116.604 115.700 0.031 0.000 2.568 20 S HA 0.013 4.485 4.470 0.003 0.000 0.282 20 S C 0.745 175.372 174.600 0.044 0.000 1.338 20 S CA -0.271 57.952 58.200 0.037 0.000 1.045 20 S CB 0.531 63.755 63.200 0.041 0.000 0.873 20 S HN 0.491 nan 8.310 nan 0.000 0.516 21 R N 2.761 123.289 120.500 0.047 0.000 2.317 21 R HA 0.299 4.640 4.340 0.003 0.000 0.208 21 R C 1.891 178.237 176.300 0.077 0.000 0.914 21 R CA 0.312 56.446 56.100 0.056 0.000 1.060 21 R CB -0.275 30.052 30.300 0.045 0.000 1.015 21 R HN 0.603 nan 8.270 nan 0.000 0.498 22 M N 0.357 120.003 119.600 0.077 0.000 2.108 22 M HA -0.068 4.414 4.480 0.003 0.000 0.261 22 M C -0.774 175.597 176.300 0.118 0.000 1.066 22 M CA 1.711 57.070 55.300 0.098 0.000 1.107 22 M CB -1.565 31.083 32.600 0.081 0.000 1.356 22 M HN -0.121 nan 8.290 nan 0.000 0.406 23 P HA -0.072 nan 4.420 nan 0.000 0.218 23 P C 1.219 178.602 177.300 0.138 0.000 1.148 23 P CA 1.823 64.983 63.100 0.101 0.000 0.822 23 P CB -0.135 31.606 31.700 0.068 0.000 0.784 24 A N 0.041 122.945 122.820 0.139 0.000 1.897 24 A HA -0.172 4.150 4.320 0.003 0.000 0.215 24 A C 2.034 179.765 177.584 0.244 0.000 1.181 24 A CA 1.459 53.602 52.037 0.177 0.000 0.620 24 A CB -0.850 18.231 19.000 0.134 0.000 0.821 24 A HN 0.134 nan 8.150 nan 0.000 0.443 25 K N -0.121 120.415 120.400 0.226 0.000 2.097 25 K HA -0.001 4.321 4.320 0.003 0.000 0.205 25 K C 1.812 178.706 176.600 0.490 0.000 1.050 25 K CA 1.237 57.716 56.287 0.320 0.000 0.938 25 K CB -0.405 32.262 32.500 0.278 0.000 0.718 25 K HN 0.435 nan 8.250 nan 0.000 0.442 26 L N 0.965 122.404 121.223 0.360 0.000 2.083 26 L HA -0.196 4.145 4.340 0.003 0.000 0.209 26 L C 2.205 179.283 176.870 0.347 0.000 1.083 26 L CA 1.230 56.278 54.840 0.347 0.000 0.752 26 L CB -0.428 41.757 42.059 0.211 0.000 0.899 26 L HN 0.198 nan 8.230 nan 0.000 0.433 27 D N -0.804 119.783 120.400 0.311 0.000 2.144 27 D HA -0.244 4.397 4.640 0.003 0.000 0.200 27 D C 1.939 178.477 176.300 0.396 0.000 0.978 27 D CA 1.035 55.222 54.000 0.312 0.000 0.833 27 D CB -0.061 40.913 40.800 0.290 0.000 0.961 27 D HN 0.286 nan 8.370 nan 0.000 0.470 28 W N -0.196 121.221 121.300 0.194 0.000 2.354 28 W HA -0.102 4.560 4.660 0.003 0.000 0.315 28 W C 1.741 178.230 176.519 -0.051 0.000 1.206 28 W CA 1.328 58.667 57.345 -0.009 0.000 1.290 28 W CB -0.688 28.663 29.460 -0.182 0.000 1.152 28 W HN 0.056 nan 8.180 nan 0.000 0.489 29 W N 0.502 122.074 121.300 0.453 0.000 2.374 29 W HA -0.183 4.479 4.660 0.003 0.000 0.288 29 W C 2.690 179.287 176.519 0.129 0.000 1.218 29 W CA 1.741 59.259 57.345 0.287 0.000 1.245 29 W CB -0.903 28.752 29.460 0.326 0.000 1.126 29 W HN 0.054 nan 8.180 nan 0.000 0.545 30 Q N 0.022 120.031 119.800 0.349 0.000 2.050 30 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 30 Q C 2.074 178.217 176.000 0.237 0.000 0.980 30 Q CA 2.168 58.133 55.803 0.269 0.000 0.840 30 Q CB -0.347 28.508 28.738 0.195 0.000 0.898 30 Q HN 0.121 nan 8.270 nan 0.000 0.424 31 S N 0.410 116.196 115.700 0.142 0.000 2.383 31 S HA -0.073 4.399 4.470 0.003 0.000 0.227 31 S C 1.952 176.505 174.600 -0.079 0.000 1.026 31 S CA 0.857 59.112 58.200 0.091 0.000 0.981 31 S CB -0.254 63.040 63.200 0.155 0.000 0.818 31 S HN 0.565 nan 8.310 nan 0.000 0.472 32 A N 1.770 124.392 122.820 -0.330 0.000 1.902 32 A HA -0.134 4.188 4.320 0.003 0.000 0.217 32 A C 2.450 180.020 177.584 -0.023 0.000 1.181 32 A CA 2.166 53.955 52.037 -0.413 0.000 0.623 32 A CB -1.436 17.022 19.000 -0.904 0.000 0.818 32 A HN 0.633 nan 8.150 nan 0.000 0.443 33 T N -2.792 111.840 114.554 0.131 0.000 2.821 33 T HA 0.054 4.406 4.350 0.003 0.000 0.267 33 T C 1.898 176.660 174.700 0.104 0.000 1.046 33 T CA 1.531 63.754 62.100 0.204 0.000 1.139 33 T CB -0.841 68.199 68.868 0.287 0.000 0.871 33 T HN 0.399 nan 8.240 nan 0.000 0.454 34 G N 1.546 110.376 108.800 0.050 0.000 2.418 34 G HA2 -0.063 3.899 3.960 0.003 0.000 0.217 34 G HA3 -0.063 3.899 3.960 0.003 0.000 0.217 34 G C 1.444 176.344 174.900 -0.001 0.000 1.158 34 G CA 0.903 45.917 45.100 -0.142 0.000 0.771 34 G HN 0.465 nan 8.290 nan 0.000 0.545 35 L N -0.124 121.144 121.223 0.076 0.000 1.994 35 L HA 0.057 4.399 4.340 0.003 0.000 0.208 35 L C 2.463 179.411 176.870 0.131 0.000 1.071 35 L CA 1.879 56.781 54.840 0.103 0.000 0.745 35 L CB -0.841 41.262 42.059 0.074 0.000 0.892 35 L HN 0.231 nan 8.230 nan 0.000 0.431 36 F N -0.011 119.963 119.950 0.041 0.000 2.043 36 F HA -0.288 4.240 4.527 0.003 0.000 0.297 36 F C 2.144 178.032 175.800 0.147 0.000 1.121 36 F CA 2.259 60.321 58.000 0.105 0.000 1.199 36 F CB -0.612 38.454 39.000 0.111 0.000 0.968 36 F HN 0.070 nan 8.300 nan 0.000 0.478 37 L N 0.078 121.345 121.223 0.072 0.000 2.079 37 L HA -0.195 4.146 4.340 0.003 0.000 0.210 37 L C 2.794 179.676 176.870 0.020 0.000 1.081 37 L CA 1.336 56.171 54.840 -0.008 0.000 0.752 37 L CB -1.704 40.381 42.059 0.043 0.000 0.896 37 L HN 0.432 nan 8.230 nan 0.000 0.433 38 G N 0.220 109.031 108.800 0.018 0.000 2.421 38 G HA2 -0.198 3.763 3.960 0.003 0.000 0.216 38 G HA3 -0.198 3.763 3.960 0.003 0.000 0.216 38 G C 1.609 176.519 174.900 0.017 0.000 1.171 38 G CA 0.589 45.709 45.100 0.033 0.000 0.775 38 G HN 0.226 nan 8.290 nan 0.000 0.543 39 L N -0.774 120.453 121.223 0.007 0.000 2.027 39 L HA 0.034 4.376 4.340 0.003 0.000 0.206 39 L C 2.571 179.421 176.870 -0.033 0.000 1.074 39 L CA 1.050 55.890 54.840 -0.000 0.000 0.745 39 L CB -0.608 41.464 42.059 0.021 0.000 0.898 39 L HN 0.225 nan 8.230 nan 0.000 0.433 40 F N 0.842 120.643 119.950 -0.248 0.000 2.063 40 F HA -0.333 4.196 4.527 0.003 0.000 0.298 40 F C 2.579 178.330 175.800 -0.081 0.000 1.109 40 F CA 1.785 59.647 58.000 -0.229 0.000 1.212 40 F CB -0.148 38.572 39.000 -0.467 0.000 0.973 40 F HN -0.017 nan 8.300 nan 0.000 0.480 41 M N 0.037 119.607 119.600 -0.051 0.000 2.358 41 M HA -0.179 4.303 4.480 0.003 0.000 0.264 41 M C 2.264 178.427 176.300 -0.229 0.000 1.064 41 M CA 1.288 56.490 55.300 -0.162 0.000 1.093 41 M CB -1.268 31.293 32.600 -0.065 0.000 1.401 41 M HN 0.329 nan 8.290 nan 0.000 0.440 42 I N -0.595 119.848 120.570 -0.211 0.000 2.163 42 I HA -0.178 3.994 4.170 0.003 0.000 0.240 42 I C 2.574 178.414 176.117 -0.462 0.000 1.081 42 I CA 1.393 62.512 61.300 -0.302 0.000 1.353 42 I CB -0.974 36.936 38.000 -0.150 0.000 1.054 42 I HN 0.296 nan 8.210 nan 0.000 0.407 43 G N 0.047 108.684 108.800 -0.271 0.000 2.446 43 G HA2 -0.329 3.633 3.960 0.003 0.000 0.217 43 G HA3 -0.329 3.633 3.960 0.003 0.000 0.217 43 G C 1.641 176.308 174.900 -0.388 0.000 1.168 43 G CA 0.999 45.947 45.100 -0.253 0.000 0.771 43 G HN 0.435 nan 8.290 nan 0.000 0.551 44 H N 0.281 119.063 119.070 -0.481 0.000 2.357 44 H HA -0.170 4.388 4.556 0.003 0.000 0.296 44 H C 2.364 177.513 175.328 -0.299 0.000 1.108 44 H CA 2.079 57.895 56.048 -0.385 0.000 1.273 44 H CB -0.184 29.268 29.762 -0.516 0.000 1.367 44 H HN 0.316 nan 8.280 nan 0.000 0.498 45 M N 0.041 119.530 119.600 -0.186 0.000 2.213 45 M HA -0.093 4.389 4.480 0.003 0.000 0.263 45 M C 1.511 177.620 176.300 -0.318 0.000 1.062 45 M CA 1.211 56.355 55.300 -0.261 0.000 1.105 45 M CB -0.636 31.718 32.600 -0.409 0.000 1.385 45 M HN 0.133 nan 8.290 nan 0.000 0.417 46 F N -0.683 119.093 119.950 -0.290 0.000 2.074 46 F HA -0.039 4.490 4.527 0.003 0.000 0.293 46 F C 1.883 177.520 175.800 -0.271 0.000 1.116 46 F CA 1.393 59.193 58.000 -0.333 0.000 1.212 46 F CB -1.483 37.203 39.000 -0.524 0.000 0.998 46 F HN 0.045 nan 8.300 nan 0.000 0.471 47 F N -0.110 119.861 119.950 0.035 0.000 2.202 47 F HA -0.135 4.394 4.527 0.003 0.000 0.301 47 F C 2.399 178.100 175.800 -0.164 0.000 1.082 47 F CA 0.642 58.576 58.000 -0.109 0.000 1.313 47 F CB -1.659 37.181 39.000 -0.267 0.000 1.024 47 F HN -0.232 nan 8.300 nan 0.000 0.495 48 V N -0.403 119.462 119.914 -0.081 0.000 2.871 48 V HA -0.154 3.968 4.120 0.003 0.000 0.256 48 V C 2.029 178.160 176.094 0.060 0.000 1.082 48 V CA 1.710 63.943 62.300 -0.112 0.000 1.105 48 V CB -0.863 30.751 31.823 -0.348 0.000 0.713 48 V HN 0.471 nan 8.190 nan 0.000 0.473 49 S N -0.410 115.308 115.700 0.031 0.000 2.575 49 S HA -0.077 4.395 4.470 0.003 0.000 0.215 49 S C 1.847 176.471 174.600 0.040 0.000 0.966 49 S CA 0.648 58.876 58.200 0.047 0.000 0.911 49 S CB -0.361 62.845 63.200 0.010 0.000 0.780 49 S HN 0.694 nan 8.310 nan 0.000 0.514 50 T N 0.494 115.086 114.554 0.063 0.000 2.929 50 T HA 0.037 4.389 4.350 0.003 0.000 0.271 50 T C 1.539 176.239 174.700 -0.001 0.000 1.085 50 T CA 0.800 62.936 62.100 0.061 0.000 1.125 50 T CB -0.813 68.124 68.868 0.115 0.000 0.874 50 T HN 0.499 nan 8.240 nan 0.000 0.494 51 I N 0.513 121.047 120.570 -0.059 0.000 2.530 51 I HA -0.099 4.073 4.170 0.003 0.000 0.257 51 I C 1.895 177.920 176.117 -0.154 0.000 1.179 51 I CA 1.181 62.369 61.300 -0.186 0.000 1.440 51 I CB -0.098 37.590 38.000 -0.519 0.000 1.087 51 I HN 0.301 nan 8.210 nan 0.000 0.440 52 L N 0.105 121.270 121.223 -0.097 0.000 2.291 52 L HA -0.110 4.232 4.340 0.003 0.000 0.214 52 L C 1.882 178.722 176.870 -0.050 0.000 1.120 52 L CA 0.657 55.453 54.840 -0.073 0.000 0.799 52 L CB -0.335 41.697 42.059 -0.045 0.000 0.925 52 L HN 0.272 nan 8.230 nan 0.000 0.446 53 L N 0.138 121.341 121.223 -0.033 0.000 2.627 53 L HA 0.282 4.623 4.340 0.003 0.000 0.232 53 L C 0.609 177.460 176.870 -0.032 0.000 1.150 53 L CA -0.130 54.696 54.840 -0.023 0.000 0.917 53 L CB -0.655 41.404 42.059 -0.001 0.000 1.104 53 L HN 0.327 nan 8.230 nan 0.000 0.445 54 G N -0.051 108.720 108.800 -0.048 0.000 2.784 54 G HA2 -0.189 3.772 3.960 0.003 0.000 0.686 54 G HA3 -0.189 3.772 3.960 0.003 0.000 0.686 54 G C -0.244 174.628 174.900 -0.047 0.000 1.156 54 G CA -0.558 44.513 45.100 -0.049 0.000 0.757 54 G HN 0.195 nan 8.290 nan 0.000 0.642 55 D N 0.780 121.146 120.400 -0.056 0.000 2.172 55 D HA -0.135 4.507 4.640 0.003 0.000 0.196 55 D C 2.294 178.580 176.300 -0.022 0.000 0.999 55 D CA 2.045 56.014 54.000 -0.053 0.000 0.856 55 D CB 0.023 40.792 40.800 -0.052 0.000 0.934 55 D HN 0.499 nan 8.370 nan 0.000 0.453 56 N N -0.390 118.306 118.700 -0.006 0.000 2.058 56 N HA -0.115 4.627 4.740 0.003 0.000 0.191 56 N C 1.830 177.378 175.510 0.063 0.000 1.037 56 N CA 0.857 53.920 53.050 0.022 0.000 0.848 56 N CB -0.470 38.020 38.487 0.004 0.000 1.021 56 N HN 0.043 nan 8.380 nan 0.000 0.422 57 V N 1.127 121.069 119.914 0.046 0.000 2.255 57 V HA -0.230 3.892 4.120 0.003 0.000 0.247 57 V C 2.317 178.516 176.094 0.175 0.000 1.051 57 V CA 1.509 63.875 62.300 0.109 0.000 1.018 57 V CB -0.524 31.330 31.823 0.053 0.000 0.641 57 V HN 0.405 nan 8.190 nan 0.000 0.445 58 M N -0.734 118.915 119.600 0.081 0.000 2.149 58 M HA -0.192 4.290 4.480 0.003 0.000 0.261 58 M C 2.155 178.486 176.300 0.052 0.000 1.064 58 M CA 1.964 57.299 55.300 0.057 0.000 1.102 58 M CB -0.321 32.277 32.600 -0.003 0.000 1.369 58 M HN 0.314 nan 8.290 nan 0.000 0.408 59 L N -1.493 119.754 121.223 0.040 0.000 2.083 59 L HA -0.244 4.097 4.340 0.003 0.000 0.209 59 L C 2.244 179.151 176.870 0.061 0.000 1.083 59 L CA 1.381 56.215 54.840 -0.009 0.000 0.752 59 L CB -0.704 41.304 42.059 -0.085 0.000 0.899 59 L HN 0.480 nan 8.230 nan 0.000 0.433 60 W N 0.743 122.018 121.300 -0.041 0.000 2.353 60 W HA -0.231 4.431 4.660 0.003 0.000 0.319 60 W C 2.548 179.062 176.519 -0.009 0.000 1.207 60 W CA 2.601 59.935 57.345 -0.018 0.000 1.291 60 W CB -0.689 28.765 29.460 -0.009 0.000 1.159 60 W HN 0.060 nan 8.180 nan 0.000 0.478 61 V N -1.146 118.771 119.914 0.005 0.000 2.282 61 V HA -0.356 3.766 4.120 0.003 0.000 0.249 61 V C 1.919 177.876 176.094 -0.228 0.000 1.057 61 V CA 2.819 64.983 62.300 -0.227 0.000 1.032 61 V CB -1.949 29.847 31.823 -0.045 0.000 0.645 61 V HN 0.259 nan 8.190 nan 0.000 0.447 62 T N 0.495 114.971 114.554 -0.131 0.000 2.607 62 T HA -0.253 4.099 4.350 0.003 0.000 0.267 62 T C 1.908 176.590 174.700 -0.030 0.000 1.049 62 T CA 2.567 64.620 62.100 -0.080 0.000 1.162 62 T CB -0.417 68.423 68.868 -0.047 0.000 0.863 62 T HN 0.609 nan 8.240 nan 0.000 0.424 63 K N 0.677 121.026 120.400 -0.084 0.000 2.032 63 K HA -0.087 4.235 4.320 0.003 0.000 0.209 63 K C 2.260 178.777 176.600 -0.138 0.000 1.048 63 K CA 1.228 57.465 56.287 -0.084 0.000 0.927 63 K CB -0.155 32.297 32.500 -0.080 0.000 0.712 63 K HN 0.060 nan 8.250 nan 0.000 0.441 64 K N 0.715 120.926 120.400 -0.314 0.000 2.525 64 K HA -0.014 4.308 4.320 0.003 0.000 0.192 64 K C -0.339 176.123 176.600 -0.230 0.000 1.029 64 K CA 0.109 56.171 56.287 -0.375 0.000 1.029 64 K CB -0.232 31.773 32.500 -0.824 0.000 0.814 64 K HN -0.064 nan 8.250 nan 0.000 0.503 65 F N 3.067 122.829 119.950 -0.313 0.000 2.445 65 F HA 0.182 4.711 4.527 0.003 0.000 0.359 65 F C -0.375 175.330 175.800 -0.159 0.000 1.101 65 F CA -0.501 57.336 58.000 -0.270 0.000 1.177 65 F CB 0.169 39.011 39.000 -0.264 0.000 1.110 65 F HN 0.163 nan 8.300 nan 0.000 0.522 66 E N 6.807 126.609 120.200 -0.663 0.000 5.927 66 E HA -0.225 4.127 4.350 0.003 0.000 0.230 66 E C -0.296 176.161 176.600 -0.238 0.000 1.566 66 E CA 0.589 56.677 56.400 -0.521 0.000 1.286 66 E CB -1.139 28.179 29.700 -0.638 0.000 0.975 66 E HN 0.905 nan 8.360 nan 0.000 0.314 67 L N 1.454 122.579 121.223 -0.164 0.000 3.181 67 L HA -0.276 4.066 4.340 0.003 0.000 0.569 67 L C 0.891 177.750 176.870 -0.018 0.000 1.002 67 L CA 1.425 56.226 54.840 -0.065 0.000 1.276 67 L CB -0.572 41.450 42.059 -0.061 0.000 1.285 67 L HN 0.754 nan 8.230 nan 0.000 0.642 68 D N 1.265 121.677 120.400 0.020 0.000 2.335 68 D HA 0.023 4.665 4.640 0.003 0.000 0.284 68 D C 1.079 177.434 176.300 0.091 0.000 1.096 68 D CA -0.101 53.916 54.000 0.028 0.000 0.844 68 D CB 0.196 40.975 40.800 -0.035 0.000 1.454 68 D HN 0.354 nan 8.370 nan 0.000 0.526 69 F N 1.233 121.165 119.950 -0.031 0.000 2.187 69 F HA 0.235 4.764 4.527 0.003 0.000 0.295 69 F C 1.751 177.562 175.800 0.019 0.000 1.091 69 F CA 0.803 58.795 58.000 -0.013 0.000 1.308 69 F CB -0.285 38.706 39.000 -0.016 0.000 1.030 69 F HN 0.036 nan 8.300 nan 0.000 0.487 70 I N -1.021 119.541 120.570 -0.012 0.000 2.423 70 I HA -0.191 3.981 4.170 0.003 0.000 0.254 70 I C -0.477 175.661 176.117 0.034 0.000 1.151 70 I CA 1.224 62.482 61.300 -0.069 0.000 1.421 70 I CB 0.046 38.055 38.000 0.015 0.000 1.079 70 I HN 0.106 nan 8.210 nan 0.000 0.431 71 F N 0.944 120.821 119.950 -0.122 0.000 3.152 71 F HA 0.266 4.794 4.527 0.003 0.000 0.367 71 F C 0.776 176.545 175.800 -0.052 0.000 1.272 71 F CA -1.035 56.912 58.000 -0.089 0.000 1.172 71 F CB 0.584 39.548 39.000 -0.059 0.000 1.552 71 F HN -0.062 nan 8.300 nan 0.000 0.616 72 E N 2.654 122.612 120.200 -0.403 0.000 2.267 72 E HA -0.134 4.218 4.350 0.003 0.000 0.197 72 E C 2.004 178.340 176.600 -0.440 0.000 0.998 72 E CA 1.082 57.290 56.400 -0.321 0.000 0.830 72 E CB 0.136 29.692 29.700 -0.239 0.000 0.751 72 E HN 0.904 nan 8.360 nan 0.000 0.491 73 G N 0.593 108.785 108.800 -1.013 0.000 2.639 73 G HA2 -0.117 3.844 3.960 0.003 0.000 0.216 73 G HA3 -0.117 3.844 3.960 0.003 0.000 0.216 73 G C 1.032 175.842 174.900 -0.151 0.000 1.267 73 G CA 1.281 45.964 45.100 -0.695 0.000 0.801 73 G HN 0.478 nan 8.290 nan 0.000 0.592 74 G N -1.627 107.230 108.800 0.095 0.000 3.858 74 G HA2 0.257 4.219 3.960 0.003 0.000 0.114 74 G HA3 0.257 4.219 3.960 0.003 0.000 0.114 74 G C -0.170 174.853 174.900 0.204 0.000 1.120 74 G CA 0.314 45.498 45.100 0.141 0.000 1.226 74 G HN 0.524 nan 8.290 nan 0.000 0.471 75 K N 0.437 120.970 120.400 0.221 0.000 3.353 75 K HA -0.119 4.202 4.320 0.003 0.000 0.272 75 K C -2.270 174.379 176.600 0.082 0.000 1.071 75 K CA 0.523 56.890 56.287 0.132 0.000 0.789 75 K CB -0.741 31.829 32.500 0.117 0.000 1.325 75 K HN 0.295 nan 8.250 nan 0.000 0.464 76 P HA -0.107 nan 4.420 nan 0.000 0.236 76 P C 1.024 178.363 177.300 0.065 0.000 1.172 76 P CA 0.672 63.815 63.100 0.071 0.000 0.759 76 P CB 0.091 31.834 31.700 0.072 0.000 0.843 77 I N -1.134 119.471 120.570 0.059 0.000 2.530 77 I HA -0.201 3.971 4.170 0.003 0.000 0.257 77 I C 2.128 178.295 176.117 0.085 0.000 1.179 77 I CA 1.105 62.444 61.300 0.065 0.000 1.440 77 I CB -0.751 37.279 38.000 0.049 0.000 1.087 77 I HN -0.013 nan 8.210 nan 0.000 0.440 78 V N -2.108 117.834 119.914 0.047 0.000 2.453 78 V HA -0.112 4.010 4.120 0.003 0.000 0.247 78 V C 2.293 178.423 176.094 0.060 0.000 1.048 78 V CA 1.152 63.463 62.300 0.019 0.000 1.049 78 V CB -0.929 30.848 31.823 -0.076 0.000 0.672 78 V HN 0.219 nan 8.190 nan 0.000 0.457 79 V N 1.135 121.090 119.914 0.068 0.000 2.490 79 V HA -0.191 3.931 4.120 0.003 0.000 0.250 79 V C 2.818 179.001 176.094 0.149 0.000 1.061 79 V CA 2.298 64.676 62.300 0.130 0.000 1.064 79 V CB -0.825 31.097 31.823 0.165 0.000 0.670 79 V HN 0.623 nan 8.190 nan 0.000 0.461 80 S N -0.241 115.533 115.700 0.124 0.000 2.368 80 S HA -0.139 4.333 4.470 0.003 0.000 0.224 80 S C 1.787 176.475 174.600 0.148 0.000 1.029 80 S CA 1.484 59.745 58.200 0.103 0.000 0.988 80 S CB -0.418 62.824 63.200 0.070 0.000 0.838 80 S HN 0.572 nan 8.310 nan 0.000 0.462 81 F N 2.014 121.991 119.950 0.044 0.000 2.186 81 F HA -0.004 4.525 4.527 0.003 0.000 0.299 81 F C 1.854 177.715 175.800 0.101 0.000 1.090 81 F CA 0.625 58.659 58.000 0.057 0.000 1.307 81 F CB -0.400 38.610 39.000 0.018 0.000 1.019 81 F HN 0.126 nan 8.300 nan 0.000 0.489 82 L N 0.415 121.867 121.223 0.380 0.000 2.056 82 L HA 0.011 4.353 4.340 0.003 0.000 0.207 82 L C 2.409 179.466 176.870 0.312 0.000 1.078 82 L CA 2.040 57.080 54.840 0.333 0.000 0.749 82 L CB -1.295 40.901 42.059 0.228 0.000 0.901 82 L HN 0.098 nan 8.230 nan 0.000 0.433 83 A N -0.591 122.367 122.820 0.231 0.000 1.930 83 A HA -0.044 4.278 4.320 0.003 0.000 0.217 83 A C 2.437 180.130 177.584 0.182 0.000 1.175 83 A CA 1.562 53.700 52.037 0.168 0.000 0.627 83 A CB -1.055 18.005 19.000 0.101 0.000 0.815 83 A HN 0.553 nan 8.150 nan 0.000 0.443 84 A N -0.940 121.971 122.820 0.151 0.000 1.877 84 A HA -0.047 4.275 4.320 0.003 0.000 0.216 84 A C 2.034 179.695 177.584 0.127 0.000 1.186 84 A CA 1.621 53.716 52.037 0.097 0.000 0.620 84 A CB -0.757 18.182 19.000 -0.103 0.000 0.822 84 A HN 0.643 nan 8.150 nan 0.000 0.443 85 F N 0.947 120.898 119.950 0.002 0.000 2.046 85 F HA -0.190 4.339 4.527 0.003 0.000 0.297 85 F C 2.293 178.137 175.800 0.073 0.000 1.123 85 F CA 2.181 60.198 58.000 0.029 0.000 1.199 85 F CB -0.500 38.565 39.000 0.108 0.000 0.972 85 F HN 0.024 nan 8.300 nan 0.000 0.474 86 V N -0.057 119.957 119.914 0.166 0.000 2.469 86 V HA -0.311 3.811 4.120 0.003 0.000 0.251 86 V C 2.258 178.382 176.094 0.050 0.000 1.064 86 V CA 1.859 64.168 62.300 0.014 0.000 1.066 86 V CB -1.040 30.680 31.823 -0.172 0.000 0.667 86 V HN 0.378 nan 8.190 nan 0.000 0.461 87 F N 1.293 121.214 119.950 -0.048 0.000 2.146 87 F HA -0.075 4.454 4.527 0.003 0.000 0.298 87 F C 2.335 178.159 175.800 0.040 0.000 1.096 87 F CA 0.926 58.927 58.000 0.001 0.000 1.275 87 F CB -0.918 38.082 39.000 -0.001 0.000 1.008 87 F HN 0.105 nan 8.300 nan 0.000 0.480 88 A N -0.366 122.543 122.820 0.149 0.000 1.883 88 A HA -0.164 4.158 4.320 0.003 0.000 0.217 88 A C 2.371 179.929 177.584 -0.044 0.000 1.186 88 A CA 2.172 54.191 52.037 -0.031 0.000 0.624 88 A CB -1.329 17.564 19.000 -0.179 0.000 0.822 88 A HN 0.202 nan 8.150 nan 0.000 0.444 89 V N -1.338 118.489 119.914 -0.145 0.000 2.427 89 V HA -0.208 3.914 4.120 0.003 0.000 0.248 89 V C 2.252 178.435 176.094 0.149 0.000 1.051 89 V CA 1.909 64.156 62.300 -0.088 0.000 1.048 89 V CB -0.968 30.722 31.823 -0.223 0.000 0.666 89 V HN 0.610 nan 8.190 nan 0.000 0.456 90 F N 0.598 120.582 119.950 0.055 0.000 2.134 90 F HA -0.171 4.358 4.527 0.003 0.000 0.299 90 F C 2.064 177.952 175.800 0.147 0.000 1.097 90 F CA 1.679 59.739 58.000 0.101 0.000 1.264 90 F CB -0.141 38.895 39.000 0.061 0.000 1.001 90 F HN 0.058 nan 8.300 nan 0.000 0.479 91 I N -0.191 120.541 120.570 0.271 0.000 2.233 91 I HA -0.237 3.935 4.170 0.003 0.000 0.243 91 I C 2.684 178.847 176.117 0.077 0.000 1.093 91 I CA 1.050 62.437 61.300 0.146 0.000 1.380 91 I CB -0.960 37.129 38.000 0.148 0.000 1.067 91 I HN 0.195 nan 8.210 nan 0.000 0.413 92 A N 0.405 123.262 122.820 0.061 0.000 1.883 92 A HA -0.327 3.995 4.320 0.003 0.000 0.217 92 A C 2.210 179.886 177.584 0.152 0.000 1.186 92 A CA 2.325 54.405 52.037 0.071 0.000 0.624 92 A CB -1.078 17.930 19.000 0.014 0.000 0.822 92 A HN 0.553 nan 8.150 nan 0.000 0.444 93 H N 0.017 119.108 119.070 0.035 0.000 2.352 93 H HA 0.016 4.574 4.556 0.003 0.000 0.299 93 H C 2.114 177.403 175.328 -0.065 0.000 1.097 93 H CA 2.060 58.115 56.048 0.012 0.000 1.311 93 H CB -0.332 29.425 29.762 -0.009 0.000 1.377 93 H HN 0.376 nan 8.280 nan 0.000 0.504 94 A N -0.061 122.599 122.820 -0.265 0.000 1.933 94 A HA -0.129 4.193 4.320 0.003 0.000 0.218 94 A C 2.356 179.874 177.584 -0.111 0.000 1.175 94 A CA 1.391 53.198 52.037 -0.382 0.000 0.628 94 A CB -1.218 17.512 19.000 -0.450 0.000 0.814 94 A HN 0.561 nan 8.150 nan 0.000 0.444 95 F N 0.537 120.424 119.950 -0.105 0.000 2.075 95 F HA -0.133 4.396 4.527 0.003 0.000 0.297 95 F C 1.952 177.712 175.800 -0.066 0.000 1.113 95 F CA 1.820 59.801 58.000 -0.031 0.000 1.218 95 F CB -0.306 38.684 39.000 -0.015 0.000 0.984 95 F HN 0.139 nan 8.300 nan 0.000 0.472 96 L N -0.263 120.961 121.223 0.001 0.000 2.027 96 L HA -0.139 4.203 4.340 0.003 0.000 0.206 96 L C 2.708 179.457 176.870 -0.201 0.000 1.074 96 L CA 1.204 55.993 54.840 -0.085 0.000 0.745 96 L CB -1.170 40.939 42.059 0.083 0.000 0.898 96 L HN 0.208 nan 8.230 nan 0.000 0.433 97 A N -0.642 121.986 122.820 -0.321 0.000 2.121 97 A HA -0.207 4.115 4.320 0.003 0.000 0.218 97 A C 2.280 179.551 177.584 -0.522 0.000 1.154 97 A CA 1.190 52.987 52.037 -0.401 0.000 0.679 97 A CB -0.522 18.112 19.000 -0.610 0.000 0.795 97 A HN 0.437 nan 8.150 nan 0.000 0.458 98 M N -0.399 118.911 119.600 -0.483 0.000 2.213 98 M HA -0.170 4.312 4.480 0.003 0.000 0.263 98 M C 1.976 178.080 176.300 -0.325 0.000 1.062 98 M CA 1.424 56.425 55.300 -0.498 0.000 1.105 98 M CB -0.153 32.392 32.600 -0.093 0.000 1.385 98 M HN 0.408 nan 8.290 nan 0.000 0.417 99 R N -0.183 120.170 120.500 -0.245 0.000 2.200 99 R HA -0.153 4.188 4.340 0.003 0.000 0.234 99 R C 1.492 177.753 176.300 -0.065 0.000 1.127 99 R CA 0.968 56.989 56.100 -0.132 0.000 0.989 99 R CB -0.230 29.994 30.300 -0.127 0.000 0.869 99 R HN 0.160 nan 8.270 nan 0.000 0.459 100 K N -0.474 119.861 120.400 -0.110 0.000 2.404 100 K HA 0.098 4.420 4.320 0.003 0.000 0.194 100 K C -0.388 176.358 176.600 0.243 0.000 1.023 100 K CA 0.105 56.422 56.287 0.049 0.000 1.094 100 K CB 0.206 32.774 32.500 0.115 0.000 0.841 100 K HN -0.117 nan 8.250 nan 0.000 0.523 101 F N 1.389 121.426 119.950 0.146 0.000 2.450 101 F HA 0.210 4.739 4.527 0.003 0.000 0.339 101 F C -1.608 174.268 175.800 0.126 0.000 1.146 101 F CA -2.879 55.197 58.000 0.127 0.000 1.267 101 F CB -0.226 38.803 39.000 0.047 0.000 1.178 101 F HN -0.132 nan 8.300 nan 0.000 0.585 102 P HA 0.104 nan 4.420 nan 0.000 0.271 102 P C 0.254 177.679 177.300 0.208 0.000 1.216 102 P CA 0.131 63.365 63.100 0.223 0.000 0.771 102 P CB 0.704 32.540 31.700 0.227 0.000 0.864 103 I N 2.002 122.669 120.570 0.161 0.000 4.082 103 I HA 0.148 4.320 4.170 0.003 0.000 0.337 103 I C -0.028 176.154 176.117 0.109 0.000 1.352 103 I CA 0.142 61.520 61.300 0.129 0.000 1.097 103 I CB -0.257 37.808 38.000 0.109 0.000 1.048 103 I HN 0.400 nan 8.210 nan 0.000 0.393 104 N N -3.229 115.550 118.700 0.132 0.000 2.853 104 N HA 0.090 4.832 4.740 0.003 0.000 0.258 104 N C 0.458 176.080 175.510 0.187 0.000 1.444 104 N CA -0.707 52.424 53.050 0.135 0.000 0.837 104 N CB 0.121 38.675 38.487 0.112 0.000 1.489 104 N HN -0.113 nan 8.380 nan 0.000 0.529 105 Y N 0.440 120.781 120.300 0.069 0.000 2.081 105 Y HA -0.104 4.448 4.550 0.003 0.000 0.280 105 Y C 2.096 178.078 175.900 0.136 0.000 1.163 105 Y CA 1.924 60.071 58.100 0.079 0.000 1.135 105 Y CB -0.078 38.400 38.460 0.030 0.000 0.970 105 Y HN 0.478 nan 8.280 nan 0.000 0.498 106 R N 0.409 120.854 120.500 -0.092 0.000 2.080 106 R HA -0.209 4.133 4.340 0.003 0.000 0.236 106 R C 2.267 178.522 176.300 -0.075 0.000 1.137 106 R CA 2.189 58.190 56.100 -0.164 0.000 0.943 106 R CB -0.738 29.552 30.300 -0.015 0.000 0.846 106 R HN 0.604 nan 8.270 nan 0.000 0.431 107 Q N -1.070 118.751 119.800 0.034 0.000 2.096 107 Q HA -0.220 4.121 4.340 0.003 0.000 0.204 107 Q C 1.949 178.033 176.000 0.141 0.000 0.982 107 Q CA 1.788 57.643 55.803 0.087 0.000 0.850 107 Q CB -0.305 28.499 28.738 0.110 0.000 0.901 107 Q HN 0.354 nan 8.270 nan 0.000 0.422 108 Y N 1.271 121.597 120.300 0.043 0.000 2.089 108 Y HA -0.273 4.279 4.550 0.003 0.000 0.282 108 Y C 2.144 178.056 175.900 0.021 0.000 1.139 108 Y CA 1.532 59.692 58.100 0.101 0.000 1.123 108 Y CB -0.465 38.058 38.460 0.106 0.000 0.980 108 Y HN 0.129 nan 8.280 nan 0.000 0.493 109 L N -0.481 120.812 121.223 0.117 0.000 1.989 109 L HA -0.211 4.131 4.340 0.003 0.000 0.211 109 L C 2.348 179.174 176.870 -0.073 0.000 1.071 109 L CA 2.755 57.573 54.840 -0.037 0.000 0.749 109 L CB -1.463 40.363 42.059 -0.389 0.000 0.890 109 L HN 0.301 nan 8.230 nan 0.000 0.431 110 T N -1.009 113.495 114.554 -0.083 0.000 2.720 110 T HA -0.230 4.122 4.350 0.003 0.000 0.268 110 T C 1.586 176.263 174.700 -0.039 0.000 1.037 110 T CA 1.937 64.000 62.100 -0.061 0.000 1.144 110 T CB -0.455 68.380 68.868 -0.054 0.000 0.864 110 T HN 0.458 nan 8.240 nan 0.000 0.444 111 F N 1.414 121.282 119.950 -0.137 0.000 2.163 111 F HA 0.144 4.672 4.527 0.003 0.000 0.297 111 F C 2.308 177.952 175.800 -0.261 0.000 1.094 111 F CA 1.231 59.148 58.000 -0.138 0.000 1.290 111 F CB -0.134 38.818 39.000 -0.080 0.000 1.017 111 F HN -0.042 nan 8.300 nan 0.000 0.483 112 K N -0.430 119.837 120.400 -0.221 0.000 2.057 112 K HA -0.155 4.167 4.320 0.003 0.000 0.207 112 K C 1.928 178.339 176.600 -0.315 0.000 1.049 112 K CA 1.918 57.934 56.287 -0.451 0.000 0.931 112 K CB -0.354 31.883 32.500 -0.439 0.000 0.714 112 K HN 0.236 nan 8.250 nan 0.000 0.440 113 T N -0.368 114.072 114.554 -0.190 0.000 2.788 113 T HA -0.174 4.178 4.350 0.003 0.000 0.268 113 T C 1.569 176.178 174.700 -0.152 0.000 1.044 113 T CA 1.691 63.710 62.100 -0.134 0.000 1.139 113 T CB -0.412 68.409 68.868 -0.078 0.000 0.867 113 T HN 0.410 nan 8.240 nan 0.000 0.454 114 H N 1.413 120.298 119.070 -0.308 0.000 2.321 114 H HA 0.065 4.623 4.556 0.003 0.000 0.300 114 H C 2.320 177.425 175.328 -0.372 0.000 1.087 114 H CA 1.803 57.647 56.048 -0.340 0.000 1.319 114 H CB -0.114 29.387 29.762 -0.435 0.000 1.379 114 H HN 0.253 nan 8.280 nan 0.000 0.501 115 K N -0.085 120.003 120.400 -0.519 0.000 2.032 115 K HA -0.168 4.154 4.320 0.003 0.000 0.209 115 K C 1.385 177.799 176.600 -0.310 0.000 1.048 115 K CA 2.007 58.014 56.287 -0.467 0.000 0.927 115 K CB -0.031 32.175 32.500 -0.489 0.000 0.712 115 K HN 0.337 nan 8.250 nan 0.000 0.441 116 D N 0.631 120.872 120.400 -0.265 0.000 2.183 116 D HA -0.106 4.536 4.640 0.003 0.000 0.203 116 D C 1.971 178.178 176.300 -0.154 0.000 0.969 116 D CA 0.808 54.703 54.000 -0.174 0.000 0.842 116 D CB 0.024 40.742 40.800 -0.137 0.000 0.957 116 D HN 0.264 nan 8.370 nan 0.000 0.484 117 L N -0.070 121.040 121.223 -0.188 0.000 2.095 117 L HA -0.052 4.290 4.340 0.003 0.000 0.204 117 L C 2.440 179.198 176.870 -0.187 0.000 1.080 117 L CA 0.536 55.281 54.840 -0.160 0.000 0.759 117 L CB -0.158 41.815 42.059 -0.143 0.000 0.914 117 L HN -0.005 nan 8.230 nan 0.000 0.439 118 M N -0.317 119.104 119.600 -0.299 0.000 2.099 118 M HA -0.129 4.353 4.480 0.003 0.000 0.262 118 M C 0.770 176.997 176.300 -0.122 0.000 1.067 118 M CA 1.192 56.328 55.300 -0.273 0.000 1.124 118 M CB -0.725 31.601 32.600 -0.456 0.000 1.353 118 M HN 0.175 nan 8.290 nan 0.000 0.410 119 R N 0.672 121.108 120.500 -0.106 0.000 3.333 119 R HA -0.183 4.159 4.340 0.003 0.000 0.256 119 R C 0.016 176.319 176.300 0.005 0.000 1.010 119 R CA 0.290 56.361 56.100 -0.048 0.000 0.680 119 R CB -2.487 27.787 30.300 -0.044 0.000 1.102 119 R HN 0.543 nan 8.270 nan 0.000 0.440 120 H N -0.702 118.315 119.070 -0.090 0.000 2.541 120 H HA 0.206 4.764 4.556 0.003 0.000 0.316 120 H C 1.346 176.675 175.328 0.001 0.000 1.043 120 H CA 0.370 56.388 56.048 -0.050 0.000 1.232 120 H CB 1.263 30.981 29.762 -0.074 0.000 1.406 120 H HN 0.288 nan 8.280 nan 0.000 0.469 121 G N 4.347 112.899 108.800 -0.412 0.000 2.672 121 G HA2 -0.345 3.616 3.960 0.003 0.000 0.218 121 G HA3 -0.345 3.616 3.960 0.003 0.000 0.218 121 G C 1.023 175.804 174.900 -0.199 0.000 1.238 121 G CA 0.985 45.922 45.100 -0.272 0.000 0.791 121 G HN 0.648 nan 8.290 nan 0.000 0.606 122 D N -0.275 119.921 120.400 -0.340 0.000 2.265 122 D HA -0.038 4.604 4.640 0.003 0.000 0.208 122 D C 2.641 179.096 176.300 0.257 0.000 0.977 122 D CA 1.282 55.311 54.000 0.049 0.000 0.871 122 D CB -0.330 40.573 40.800 0.171 0.000 0.925 122 D HN 0.295 nan 8.370 nan 0.000 0.485 123 T N -0.482 114.270 114.554 0.330 0.000 2.851 123 T HA -0.054 4.297 4.350 0.003 0.000 0.262 123 T C 2.004 176.966 174.700 0.438 0.000 1.043 123 T CA 1.181 63.535 62.100 0.423 0.000 1.140 123 T CB -0.236 68.835 68.868 0.338 0.000 0.872 123 T HN 0.111 nan 8.240 nan 0.000 0.446 124 T N 2.656 117.373 114.554 0.272 0.000 2.746 124 T HA 0.078 4.430 4.350 0.003 0.000 0.267 124 T C 1.922 176.832 174.700 0.350 0.000 1.039 124 T CA 0.781 63.050 62.100 0.280 0.000 1.142 124 T CB -0.407 68.544 68.868 0.139 0.000 0.866 124 T HN 0.240 nan 8.240 nan 0.000 0.444 125 L N -0.775 120.609 121.223 0.268 0.000 2.265 125 L HA -0.073 4.269 4.340 0.003 0.000 0.215 125 L C 2.303 179.341 176.870 0.280 0.000 1.117 125 L CA 1.056 56.036 54.840 0.233 0.000 0.782 125 L CB -0.355 41.812 42.059 0.179 0.000 0.914 125 L HN 0.425 nan 8.230 nan 0.000 0.441 126 W N -0.040 121.411 121.300 0.252 0.000 2.418 126 W HA -0.192 4.470 4.660 0.003 0.000 0.292 126 W C 2.433 179.123 176.519 0.284 0.000 1.213 126 W CA 0.863 58.350 57.345 0.237 0.000 1.283 126 W CB -0.298 29.321 29.460 0.265 0.000 1.119 126 W HN 0.195 nan 8.180 nan 0.000 0.542 127 W N 0.950 122.394 121.300 0.240 0.000 2.358 127 W HA -0.251 4.411 4.660 0.003 0.000 0.303 127 W C 1.809 178.282 176.519 -0.076 0.000 1.208 127 W CA 1.920 59.309 57.345 0.074 0.000 1.274 127 W CB -0.646 28.988 29.460 0.291 0.000 1.138 127 W HN -0.152 nan 8.180 nan 0.000 0.515 128 I N 0.848 121.465 120.570 0.078 0.000 2.226 128 I HA -0.374 3.798 4.170 0.003 0.000 0.245 128 I C 2.640 178.702 176.117 -0.092 0.000 1.100 128 I CA 1.503 62.791 61.300 -0.020 0.000 1.374 128 I CB -0.703 37.352 38.000 0.092 0.000 1.057 128 I HN 0.082 nan 8.210 nan 0.000 0.413 129 Q N 0.532 120.242 119.800 -0.151 0.000 2.061 129 Q HA -0.234 4.108 4.340 0.003 0.000 0.204 129 Q C 2.490 178.405 176.000 -0.141 0.000 0.984 129 Q CA 2.016 57.713 55.803 -0.177 0.000 0.846 129 Q CB -0.298 28.205 28.738 -0.391 0.000 0.902 129 Q HN 0.600 nan 8.270 nan 0.000 0.421 130 A N 0.815 123.332 122.820 -0.504 0.000 1.877 130 A HA -0.227 4.095 4.320 0.003 0.000 0.216 130 A C 2.031 179.509 177.584 -0.177 0.000 1.186 130 A CA 1.613 53.451 52.037 -0.331 0.000 0.620 130 A CB -0.608 17.940 19.000 -0.753 0.000 0.822 130 A HN 0.447 nan 8.150 nan 0.000 0.443 131 M N 0.266 119.616 119.600 -0.417 0.000 2.086 131 M HA -0.166 4.316 4.480 0.003 0.000 0.261 131 M C 2.351 178.622 176.300 -0.048 0.000 1.067 131 M CA 2.476 57.588 55.300 -0.313 0.000 1.116 131 M CB -0.418 31.918 32.600 -0.440 0.000 1.348 131 M HN 0.623 nan 8.290 nan 0.000 0.407 132 T N -2.439 112.106 114.554 -0.015 0.000 2.867 132 T HA -0.024 4.328 4.350 0.003 0.000 0.268 132 T C 1.842 176.500 174.700 -0.069 0.000 1.057 132 T CA 1.254 63.370 62.100 0.026 0.000 1.136 132 T CB -1.397 67.535 68.868 0.106 0.000 0.874 132 T HN 0.548 nan 8.240 nan 0.000 0.466 133 G N 0.253 109.006 108.800 -0.078 0.000 2.408 133 G HA2 -0.078 3.883 3.960 0.003 0.000 0.217 133 G HA3 -0.078 3.883 3.960 0.003 0.000 0.217 133 G C 1.242 176.073 174.900 -0.115 0.000 1.150 133 G CA 0.563 45.504 45.100 -0.265 0.000 0.776 133 G HN 0.477 nan 8.290 nan 0.000 0.542 134 F N 2.449 122.394 119.950 -0.010 0.000 2.113 134 F HA 0.120 4.649 4.527 0.003 0.000 0.297 134 F C 2.755 178.688 175.800 0.223 0.000 1.103 134 F CA 1.153 59.227 58.000 0.123 0.000 1.248 134 F CB -0.376 38.584 39.000 -0.066 0.000 0.999 134 F HN 0.216 nan 8.300 nan 0.000 0.475 135 A N 0.446 123.329 122.820 0.106 0.000 1.933 135 A HA -0.213 4.109 4.320 0.003 0.000 0.218 135 A C 2.261 179.904 177.584 0.098 0.000 1.175 135 A CA 1.856 53.965 52.037 0.119 0.000 0.628 135 A CB -0.866 18.197 19.000 0.104 0.000 0.814 135 A HN 0.496 nan 8.150 nan 0.000 0.444 136 M N -1.693 117.892 119.600 -0.025 0.000 2.549 136 M HA -0.045 4.437 4.480 0.003 0.000 0.260 136 M C 1.504 177.821 176.300 0.028 0.000 1.076 136 M CA 0.715 56.022 55.300 0.012 0.000 1.090 136 M CB -0.381 32.205 32.600 -0.024 0.000 1.418 136 M HN 0.426 nan 8.290 nan 0.000 0.486 137 F N 0.176 119.969 119.950 -0.262 0.000 2.126 137 F HA -0.197 4.332 4.527 0.003 0.000 0.299 137 F C 1.706 177.203 175.800 -0.505 0.000 1.096 137 F CA 1.854 59.545 58.000 -0.515 0.000 1.255 137 F CB -0.503 37.835 39.000 -1.104 0.000 0.997 137 F HN 0.053 nan 8.300 nan 0.000 0.479 138 F N -1.431 118.579 119.950 0.102 0.000 2.317 138 F HA 0.064 4.593 4.527 0.003 0.000 0.290 138 F C 2.120 177.937 175.800 0.028 0.000 1.075 138 F CA 0.408 58.429 58.000 0.035 0.000 1.380 138 F CB -1.034 37.935 39.000 -0.051 0.000 1.093 138 F HN -0.221 nan 8.300 nan 0.000 0.524 139 L N 0.195 121.538 121.223 0.200 0.000 2.005 139 L HA -0.033 4.309 4.340 0.003 0.000 0.207 139 L C 2.786 179.684 176.870 0.046 0.000 1.072 139 L CA 1.555 56.450 54.840 0.091 0.000 0.744 139 L CB -1.430 40.668 42.059 0.065 0.000 0.895 139 L HN 0.284 nan 8.230 nan 0.000 0.433 140 G N -0.874 107.955 108.800 0.048 0.000 2.422 140 G HA2 -0.220 3.742 3.960 0.003 0.000 0.218 140 G HA3 -0.220 3.742 3.960 0.003 0.000 0.218 140 G C 1.726 176.461 174.900 -0.276 0.000 1.146 140 G CA 0.895 45.919 45.100 -0.128 0.000 0.769 140 G HN 0.331 nan 8.290 nan 0.000 0.547 141 S N 0.051 115.708 115.700 -0.072 0.000 2.383 141 S HA -0.135 4.337 4.470 0.003 0.000 0.229 141 S C 2.514 177.122 174.600 0.013 0.000 1.030 141 S CA 1.215 59.404 58.200 -0.019 0.000 1.002 141 S CB -0.250 63.086 63.200 0.226 0.000 0.829 141 S HN 0.220 nan 8.310 nan 0.000 0.467 142 V N 1.354 121.296 119.914 0.047 0.000 2.237 142 V HA -0.222 3.900 4.120 0.003 0.000 0.245 142 V C 2.273 178.413 176.094 0.077 0.000 1.046 142 V CA 2.351 64.698 62.300 0.078 0.000 1.007 142 V CB -0.905 30.943 31.823 0.042 0.000 0.638 142 V HN 0.536 nan 8.190 nan 0.000 0.445 143 H N 0.050 119.078 119.070 -0.070 0.000 2.352 143 H HA -0.137 4.421 4.556 0.003 0.000 0.299 143 H C 1.993 177.282 175.328 -0.066 0.000 1.097 143 H CA 1.987 58.013 56.048 -0.037 0.000 1.311 143 H CB -0.344 29.427 29.762 0.016 0.000 1.377 143 H HN 0.328 nan 8.280 nan 0.000 0.504 144 L N -1.082 119.932 121.223 -0.348 0.000 2.083 144 L HA -0.186 4.156 4.340 0.003 0.000 0.209 144 L C 2.181 178.923 176.870 -0.212 0.000 1.083 144 L CA 1.407 55.918 54.840 -0.550 0.000 0.752 144 L CB -0.544 40.769 42.059 -1.244 0.000 0.899 144 L HN 0.321 nan 8.230 nan 0.000 0.433 145 Y N 0.690 120.946 120.300 -0.072 0.000 2.184 145 Y HA -0.185 4.367 4.550 0.003 0.000 0.290 145 Y C 2.389 178.327 175.900 0.063 0.000 1.129 145 Y CA 1.300 59.503 58.100 0.172 0.000 1.144 145 Y CB -0.106 38.486 38.460 0.220 0.000 0.995 145 Y HN -0.010 nan 8.280 nan 0.000 0.513 146 I N -0.611 119.971 120.570 0.022 0.000 2.179 146 I HA -0.351 3.821 4.170 0.003 0.000 0.242 146 I C 2.124 178.173 176.117 -0.112 0.000 1.088 146 I CA 1.212 62.487 61.300 -0.040 0.000 1.357 146 I CB -0.419 37.610 38.000 0.049 0.000 1.051 146 I HN 0.242 nan 8.210 nan 0.000 0.409 147 M N -0.434 119.071 119.600 -0.158 0.000 2.358 147 M HA -0.188 4.294 4.480 0.003 0.000 0.264 147 M C 2.173 178.421 176.300 -0.086 0.000 1.064 147 M CA 1.608 56.821 55.300 -0.146 0.000 1.093 147 M CB -0.884 31.550 32.600 -0.276 0.000 1.401 147 M HN 0.400 nan 8.290 nan 0.000 0.440 148 M N -0.412 119.116 119.600 -0.120 0.000 2.501 148 M HA -0.055 4.427 4.480 0.003 0.000 0.261 148 M C 1.419 177.625 176.300 -0.156 0.000 1.129 148 M CA 1.177 56.423 55.300 -0.089 0.000 1.126 148 M CB 0.087 32.666 32.600 -0.035 0.000 1.359 148 M HN 0.294 nan 8.290 nan 0.000 0.471 149 T N -2.794 111.604 114.554 -0.261 0.000 3.001 149 T HA 0.212 4.564 4.350 0.003 0.000 0.251 149 T C 0.746 175.392 174.700 -0.091 0.000 1.040 149 T CA -0.162 61.802 62.100 -0.227 0.000 0.985 149 T CB 0.198 68.820 68.868 -0.410 0.000 1.011 149 T HN 0.480 nan 8.240 nan 0.000 0.509 150 Q N 1.258 121.013 119.800 -0.074 0.000 2.366 150 Q HA 0.234 4.575 4.340 0.003 0.000 0.356 150 Q C -2.110 173.864 176.000 -0.045 0.000 0.866 150 Q CA -1.585 54.192 55.803 -0.045 0.000 1.109 150 Q CB 1.556 30.267 28.738 -0.045 0.000 1.361 150 Q HN 0.309 nan 8.270 nan 0.000 0.404 151 P HA -0.226 nan 4.420 nan 0.000 0.225 151 P C 0.972 178.272 177.300 -0.001 0.000 1.148 151 P CA 1.199 64.304 63.100 0.009 0.000 0.779 151 P CB 0.314 32.040 31.700 0.043 0.000 0.780 152 Q N 0.693 120.483 119.800 -0.016 0.000 2.415 152 Q HA 0.014 4.356 4.340 0.003 0.000 0.206 152 Q C 0.714 176.644 176.000 -0.116 0.000 0.946 152 Q CA 1.016 56.809 55.803 -0.017 0.000 0.951 152 Q CB -1.048 27.720 28.738 0.050 0.000 1.026 152 Q HN 0.237 nan 8.270 nan 0.000 0.510 153 T N -2.272 112.187 114.554 -0.158 0.000 3.174 153 T HA 0.444 4.796 4.350 0.003 0.000 0.269 153 T C 0.434 175.047 174.700 -0.145 0.000 1.017 153 T CA -0.475 61.499 62.100 -0.210 0.000 0.899 153 T CB -0.292 68.439 68.868 -0.227 0.000 1.077 153 T HN 0.162 nan 8.240 nan 0.000 0.552 154 I N 1.920 122.413 120.570 -0.127 0.000 2.315 154 I HA 0.680 4.852 4.170 0.003 0.000 0.291 154 I C 0.803 176.825 176.117 -0.159 0.000 1.006 154 I CA -0.298 60.949 61.300 -0.088 0.000 1.265 154 I CB 1.108 39.086 38.000 -0.037 0.000 1.387 154 I HN 0.469 nan 8.210 nan 0.000 0.475 155 G N 5.864 114.600 108.800 -0.108 0.000 2.328 155 G HA2 0.222 4.184 3.960 0.003 0.000 0.295 155 G HA3 0.222 4.184 3.960 0.003 0.000 0.295 155 G C -2.885 172.078 174.900 0.105 0.000 1.413 155 G CA -0.592 44.490 45.100 -0.030 0.000 0.817 155 G HN 0.241 nan 8.290 nan 0.000 0.546 156 P HA -0.080 nan 4.420 nan 0.000 0.216 156 P C 2.032 179.377 177.300 0.075 0.000 1.153 156 P CA 2.612 65.733 63.100 0.035 0.000 0.858 156 P CB 0.177 31.863 31.700 -0.023 0.000 0.789 157 V N -5.452 114.574 119.914 0.186 0.000 2.795 157 V HA 0.065 4.187 4.120 0.003 0.000 0.243 157 V C 2.045 178.274 176.094 0.225 0.000 1.069 157 V CA 1.257 63.674 62.300 0.196 0.000 1.089 157 V CB -1.072 30.883 31.823 0.220 0.000 0.756 157 V HN -0.064 nan 8.190 nan 0.000 0.471 158 S N 1.664 117.417 115.700 0.088 0.000 2.356 158 S HA -0.161 4.311 4.470 0.003 0.000 0.223 158 S C 2.189 176.880 174.600 0.151 0.000 1.032 158 S CA 2.098 60.321 58.200 0.037 0.000 1.005 158 S CB -0.480 62.539 63.200 -0.302 0.000 0.867 158 S HN 0.707 nan 8.310 nan 0.000 0.449 159 S N 1.613 117.385 115.700 0.122 0.000 2.368 159 S HA -0.058 4.414 4.470 0.003 0.000 0.225 159 S C 2.158 176.897 174.600 0.231 0.000 1.030 159 S CA 1.105 59.404 58.200 0.164 0.000 0.999 159 S CB -0.396 62.919 63.200 0.192 0.000 0.844 159 S HN 0.468 nan 8.310 nan 0.000 0.459 160 S N 1.022 116.900 115.700 0.296 0.000 2.419 160 S HA -0.047 4.425 4.470 0.003 0.000 0.233 160 S C 1.427 176.122 174.600 0.158 0.000 1.016 160 S CA 0.822 59.155 58.200 0.222 0.000 0.974 160 S CB -0.359 62.916 63.200 0.125 0.000 0.786 160 S HN 0.540 nan 8.310 nan 0.000 0.492 161 F N 2.676 122.661 119.950 0.058 0.000 2.060 161 F HA -0.039 4.490 4.527 0.003 0.000 0.295 161 F C 2.422 178.272 175.800 0.084 0.000 1.120 161 F CA 1.629 59.660 58.000 0.052 0.000 1.205 161 F CB -0.530 38.552 39.000 0.136 0.000 0.986 161 F HN 0.004 nan 8.300 nan 0.000 0.470 162 R N -0.094 120.470 120.500 0.106 0.000 2.091 162 R HA -0.243 4.099 4.340 0.003 0.000 0.238 162 R C 2.245 178.572 176.300 0.046 0.000 1.136 162 R CA 1.954 58.072 56.100 0.029 0.000 0.959 162 R CB -0.519 29.874 30.300 0.154 0.000 0.856 162 R HN 0.402 nan 8.270 nan 0.000 0.437 163 M N -0.015 119.653 119.600 0.114 0.000 2.073 163 M HA -0.159 4.323 4.480 0.003 0.000 0.258 163 M C 1.670 178.021 176.300 0.086 0.000 1.070 163 M CA 1.888 57.285 55.300 0.162 0.000 1.103 163 M CB -0.095 32.566 32.600 0.102 0.000 1.321 163 M HN 0.095 nan 8.290 nan 0.000 0.405 164 V N -1.828 118.039 119.914 -0.079 0.000 2.484 164 V HA -0.043 4.079 4.120 0.003 0.000 0.236 164 V C 2.222 178.130 176.094 -0.310 0.000 1.062 164 V CA 1.355 63.517 62.300 -0.230 0.000 1.081 164 V CB -0.689 30.967 31.823 -0.279 0.000 0.751 164 V HN 0.608 nan 8.190 nan 0.000 0.484 165 S N 0.282 115.782 115.700 -0.334 0.000 2.359 165 S HA -0.279 4.192 4.470 0.003 0.000 0.222 165 S C 1.755 176.246 174.600 -0.182 0.000 1.038 165 S CA 2.250 60.221 58.200 -0.382 0.000 1.051 165 S CB -0.365 62.236 63.200 -0.998 0.000 0.944 165 S HN 0.687 nan 8.310 nan 0.000 0.433 166 E N -0.993 119.056 120.200 -0.252 0.000 2.511 166 E HA -0.012 4.339 4.350 0.003 0.000 0.196 166 E C -0.713 176.031 176.600 0.240 0.000 1.066 166 E CA -0.075 56.329 56.400 0.006 0.000 0.871 166 E CB -0.093 29.583 29.700 -0.041 0.000 0.863 166 E HN 0.671 nan 8.360 nan 0.000 0.520 167 W N 0.055 121.356 121.300 0.003 0.000 5.820 167 W HA -0.232 4.430 4.660 0.003 0.000 0.415 167 W C 0.895 177.356 176.519 -0.097 0.000 1.627 167 W CA 0.076 57.444 57.345 0.039 0.000 0.991 167 W CB -1.541 27.908 29.460 -0.019 0.000 2.842 167 W HN 0.209 nan 8.180 nan 0.000 1.416 168 M N 0.172 119.824 119.600 0.087 0.000 2.414 168 M HA 0.024 4.505 4.480 0.003 0.000 0.251 168 M C 2.188 178.453 176.300 -0.058 0.000 1.116 168 M CA 0.578 55.815 55.300 -0.106 0.000 1.056 168 M CB -0.806 31.697 32.600 -0.162 0.000 1.388 168 M HN 0.595 nan 8.290 nan 0.000 0.487 169 W N 1.722 123.098 121.300 0.127 0.000 2.350 169 W HA -0.073 4.588 4.660 0.003 0.000 0.289 169 W C -1.406 175.296 176.519 0.305 0.000 1.215 169 W CA 0.936 58.492 57.345 0.351 0.000 1.236 169 W CB -2.518 27.074 29.460 0.220 0.000 1.130 169 W HN 0.186 nan 8.180 nan 0.000 0.541 170 P HA -0.181 nan 4.420 nan 0.000 0.215 170 P C 2.376 179.529 177.300 -0.245 0.000 1.157 170 P CA 1.972 64.675 63.100 -0.662 0.000 0.863 170 P CB -0.409 30.833 31.700 -0.763 0.000 0.787 171 L N -2.034 119.050 121.223 -0.230 0.000 1.994 171 L HA -0.221 4.121 4.340 0.003 0.000 0.208 171 L C 2.322 179.145 176.870 -0.078 0.000 1.071 171 L CA 1.812 56.544 54.840 -0.180 0.000 0.745 171 L CB -0.810 41.088 42.059 -0.268 0.000 0.892 171 L HN -0.082 nan 8.230 nan 0.000 0.431 172 Y N -0.473 119.827 120.300 0.001 0.000 2.165 172 Y HA -0.280 4.272 4.550 0.003 0.000 0.286 172 Y C 2.300 178.177 175.900 -0.039 0.000 1.155 172 Y CA 1.476 59.577 58.100 0.002 0.000 1.164 172 Y CB -0.827 37.706 38.460 0.121 0.000 0.978 172 Y HN 0.229 nan 8.280 nan 0.000 0.513 173 L N -0.679 120.595 121.223 0.085 0.000 1.989 173 L HA -0.169 4.173 4.340 0.003 0.000 0.211 173 L C 2.243 179.131 176.870 0.029 0.000 1.071 173 L CA 1.561 56.321 54.840 -0.133 0.000 0.749 173 L CB -0.975 41.000 42.059 -0.139 0.000 0.890 173 L HN 0.029 nan 8.230 nan 0.000 0.431 174 V N -0.647 119.262 119.914 -0.008 0.000 2.307 174 V HA -0.236 3.886 4.120 0.003 0.000 0.245 174 V C 2.454 178.593 176.094 0.075 0.000 1.045 174 V CA 1.561 63.857 62.300 -0.007 0.000 1.024 174 V CB -0.721 31.073 31.823 -0.049 0.000 0.651 174 V HN 0.499 nan 8.190 nan 0.000 0.449 175 L N -0.135 121.126 121.223 0.062 0.000 2.131 175 L HA -0.119 4.223 4.340 0.003 0.000 0.210 175 L C 2.131 179.043 176.870 0.071 0.000 1.092 175 L CA 1.707 56.584 54.840 0.062 0.000 0.759 175 L CB -0.736 41.351 42.059 0.047 0.000 0.903 175 L HN 0.301 nan 8.230 nan 0.000 0.435 176 L N -0.911 120.367 121.223 0.091 0.000 1.970 176 L HA -0.208 4.134 4.340 0.003 0.000 0.212 176 L C 2.260 179.134 176.870 0.006 0.000 1.071 176 L CA 2.069 56.916 54.840 0.011 0.000 0.751 176 L CB -1.008 41.025 42.059 -0.043 0.000 0.889 176 L HN 0.218 nan 8.230 nan 0.000 0.432 177 F N -0.000 119.915 119.950 -0.058 0.000 2.171 177 F HA -0.125 4.404 4.527 0.003 0.000 0.300 177 F C 2.474 178.269 175.800 -0.009 0.000 1.090 177 F CA 1.217 59.196 58.000 -0.035 0.000 1.293 177 F CB -1.466 37.514 39.000 -0.033 0.000 1.013 177 F HN 0.232 nan 8.300 nan 0.000 0.486 178 A N -0.126 122.809 122.820 0.192 0.000 1.841 178 A HA -0.190 4.132 4.320 0.003 0.000 0.216 178 A C 2.402 180.044 177.584 0.096 0.000 1.199 178 A CA 2.098 54.203 52.037 0.114 0.000 0.621 178 A CB -1.428 17.616 19.000 0.072 0.000 0.835 178 A HN 0.211 nan 8.150 nan 0.000 0.445 179 V N 0.040 119.990 119.914 0.059 0.000 2.594 179 V HA -0.186 3.936 4.120 0.003 0.000 0.253 179 V C 2.469 178.602 176.094 0.064 0.000 1.069 179 V CA 2.920 65.255 62.300 0.059 0.000 1.082 179 V CB -0.411 31.416 31.823 0.007 0.000 0.680 179 V HN 0.733 nan 8.190 nan 0.000 0.469 180 E N 0.301 120.510 120.200 0.016 0.000 2.046 180 E HA -0.144 4.208 4.350 0.003 0.000 0.190 180 E C 2.003 178.619 176.600 0.027 0.000 0.982 180 E CA 1.874 58.262 56.400 -0.020 0.000 0.800 180 E CB -0.567 29.068 29.700 -0.108 0.000 0.756 180 E HN 0.610 nan 8.360 nan 0.000 0.449 181 L N -0.296 120.963 121.223 0.060 0.000 2.017 181 L HA -0.189 4.153 4.340 0.003 0.000 0.208 181 L C 2.628 179.554 176.870 0.093 0.000 1.073 181 L CA 1.764 56.650 54.840 0.077 0.000 0.745 181 L CB -0.654 41.467 42.059 0.104 0.000 0.894 181 L HN 0.312 nan 8.230 nan 0.000 0.432 182 H N -0.114 118.972 119.070 0.027 0.000 2.293 182 H HA -0.130 4.428 4.556 0.003 0.000 0.300 182 H C 2.128 177.479 175.328 0.038 0.000 1.082 182 H CA 1.919 57.982 56.048 0.026 0.000 1.308 182 H CB -0.296 29.478 29.762 0.021 0.000 1.375 182 H HN 0.230 nan 8.280 nan 0.000 0.495 183 G N -0.891 107.991 108.800 0.136 0.000 2.418 183 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 183 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 183 G C 1.968 176.895 174.900 0.046 0.000 1.158 183 G CA 1.257 46.401 45.100 0.074 0.000 0.771 183 G HN 0.586 nan 8.290 nan 0.000 0.545 184 S N 0.235 115.963 115.700 0.047 0.000 2.368 184 S HA -0.063 4.409 4.470 0.003 0.000 0.224 184 S C 2.294 176.956 174.600 0.103 0.000 1.029 184 S CA 1.350 59.588 58.200 0.064 0.000 0.988 184 S CB -0.505 62.719 63.200 0.040 0.000 0.838 184 S HN 0.091 nan 8.310 nan 0.000 0.462 185 V N 2.460 122.422 119.914 0.080 0.000 2.343 185 V HA -0.025 4.097 4.120 0.003 0.000 0.247 185 V C 2.915 179.097 176.094 0.147 0.000 1.051 185 V CA 1.802 64.184 62.300 0.138 0.000 1.036 185 V CB -1.659 30.214 31.823 0.084 0.000 0.654 185 V HN 0.664 nan 8.190 nan 0.000 0.451 186 G N -0.364 108.446 108.800 0.017 0.000 2.422 186 G HA2 -0.179 3.783 3.960 0.003 0.000 0.218 186 G HA3 -0.179 3.783 3.960 0.003 0.000 0.218 186 G C 1.582 176.528 174.900 0.078 0.000 1.146 186 G CA 0.746 45.843 45.100 -0.006 0.000 0.769 186 G HN 0.468 nan 8.290 nan 0.000 0.547 187 L N -0.918 120.377 121.223 0.120 0.000 2.109 187 L HA -0.012 4.330 4.340 0.003 0.000 0.207 187 L C 2.566 179.563 176.870 0.211 0.000 1.086 187 L CA 1.100 56.045 54.840 0.176 0.000 0.760 187 L CB -0.482 41.679 42.059 0.170 0.000 0.910 187 L HN 0.329 nan 8.230 nan 0.000 0.437 188 Y N 0.982 121.346 120.300 0.106 0.000 2.114 188 Y HA -0.268 4.284 4.550 0.003 0.000 0.284 188 Y C 2.808 178.759 175.900 0.085 0.000 1.143 188 Y CA 1.583 59.746 58.100 0.105 0.000 1.135 188 Y CB -0.390 38.114 38.460 0.074 0.000 0.980 188 Y HN -0.064 nan 8.280 nan 0.000 0.499 189 R N -0.292 120.023 120.500 -0.307 0.000 2.120 189 R HA -0.163 4.179 4.340 0.003 0.000 0.234 189 R C 2.148 178.275 176.300 -0.289 0.000 1.123 189 R CA 1.435 57.291 56.100 -0.407 0.000 0.975 189 R CB -0.495 29.757 30.300 -0.080 0.000 0.866 189 R HN 0.452 nan 8.270 nan 0.000 0.446 190 L N 0.313 121.468 121.223 -0.114 0.000 2.131 190 L HA -0.086 4.256 4.340 0.003 0.000 0.210 190 L C 2.166 178.873 176.870 -0.271 0.000 1.092 190 L CA 1.957 56.764 54.840 -0.055 0.000 0.759 190 L CB -0.594 41.559 42.059 0.157 0.000 0.903 190 L HN 0.219 nan 8.230 nan 0.000 0.435 191 A N -1.079 121.648 122.820 -0.155 0.000 1.872 191 A HA -0.120 4.202 4.320 0.003 0.000 0.214 191 A C 2.206 179.618 177.584 -0.287 0.000 1.187 191 A CA 1.917 53.881 52.037 -0.121 0.000 0.614 191 A CB -1.027 18.126 19.000 0.255 0.000 0.826 191 A HN 0.363 nan 8.150 nan 0.000 0.442 192 V N -1.250 118.468 119.914 -0.328 0.000 2.667 192 V HA -0.121 4.001 4.120 0.003 0.000 0.252 192 V C 2.213 178.089 176.094 -0.365 0.000 1.065 192 V CA 2.255 64.374 62.300 -0.302 0.000 1.083 192 V CB -0.944 30.680 31.823 -0.332 0.000 0.692 192 V HN 0.581 nan 8.190 nan 0.000 0.468 193 K N -0.030 120.089 120.400 -0.469 0.000 2.057 193 K HA -0.151 4.170 4.320 0.003 0.000 0.207 193 K C 1.656 177.750 176.600 -0.843 0.000 1.049 193 K CA 2.266 58.169 56.287 -0.639 0.000 0.931 193 K CB -0.378 31.691 32.500 -0.717 0.000 0.714 193 K HN 0.619 nan 8.250 nan 0.000 0.440 194 W N -0.097 120.814 121.300 -0.650 0.000 3.107 194 W HA 0.343 5.005 4.660 0.002 0.000 0.293 194 W C 0.784 176.911 176.519 -0.653 0.000 1.239 194 W CA 0.111 57.014 57.345 -0.736 0.000 1.653 194 W CB 0.413 29.142 29.460 -1.219 0.000 1.068 194 W HN 0.304 nan 8.180 nan 0.000 0.615 195 G N 0.576 109.130 108.800 -0.410 0.000 2.305 195 G HA2 -0.300 3.662 3.960 0.003 0.000 0.287 195 G HA3 -0.300 3.662 3.960 0.003 0.000 0.287 195 G C 0.682 175.486 174.900 -0.160 0.000 1.036 195 G CA 0.278 45.245 45.100 -0.222 0.000 0.887 195 G HN 0.288 nan 8.290 nan 0.000 0.505 196 W N -0.981 120.145 121.300 -0.291 0.000 2.350 196 W HA 0.062 4.723 4.660 0.002 0.000 0.289 196 W C 1.499 177.633 176.519 -0.642 0.000 1.215 196 W CA 1.236 58.223 57.345 -0.596 0.000 1.236 196 W CB -0.675 28.142 29.460 -1.072 0.000 1.130 196 W HN 0.489 nan 8.180 nan 0.000 0.541 197 F N -0.383 119.728 119.950 0.267 0.000 2.698 197 F HA 0.166 4.695 4.527 0.003 0.000 0.304 197 F C 1.258 177.125 175.800 0.112 0.000 1.108 197 F CA -1.028 57.075 58.000 0.172 0.000 1.263 197 F CB -0.790 38.308 39.000 0.165 0.000 1.013 197 F HN -0.332 nan 8.300 nan 0.000 0.532 198 D N 1.307 121.811 120.400 0.173 0.000 2.127 198 D HA -0.039 4.603 4.640 0.003 0.000 0.190 198 D C 2.098 178.470 176.300 0.120 0.000 1.000 198 D CA 2.127 56.197 54.000 0.118 0.000 0.839 198 D CB -0.589 40.245 40.800 0.056 0.000 0.955 198 D HN 0.368 nan 8.370 nan 0.000 0.446 199 G N 0.066 108.935 108.800 0.114 0.000 2.552 199 G HA2 -0.323 3.639 3.960 0.003 0.000 0.265 199 G HA3 -0.323 3.639 3.960 0.003 0.000 0.265 199 G C 0.635 175.576 174.900 0.069 0.000 1.234 199 G CA 0.419 45.578 45.100 0.098 0.000 0.944 199 G HN 0.208 nan 8.290 nan 0.000 0.568 200 E N 0.549 120.785 120.200 0.061 0.000 2.318 200 E HA 0.105 4.457 4.350 0.003 0.000 0.193 200 E C 1.762 178.387 176.600 0.043 0.000 0.998 200 E CA 1.554 57.982 56.400 0.046 0.000 0.859 200 E CB 0.056 29.780 29.700 0.040 0.000 0.812 200 E HN 0.892 nan 8.360 nan 0.000 0.492 201 T N -0.587 113.997 114.554 0.050 0.000 3.466 201 T HA 0.237 4.589 4.350 0.003 0.000 0.297 201 T C -1.988 172.745 174.700 0.056 0.000 1.640 201 T CA -1.703 60.425 62.100 0.046 0.000 1.631 201 T CB 1.372 70.265 68.868 0.041 0.000 0.928 201 T HN -0.175 nan 8.240 nan 0.000 0.688 202 P HA -0.157 nan 4.420 nan 0.000 0.217 202 P C 0.810 178.148 177.300 0.064 0.000 1.148 202 P CA 1.160 64.296 63.100 0.062 0.000 0.828 202 P CB 0.321 32.047 31.700 0.042 0.000 0.783 203 D N 0.427 120.858 120.400 0.052 0.000 2.117 203 D HA -0.106 4.536 4.640 0.003 0.000 0.198 203 D C 1.940 178.275 176.300 0.059 0.000 0.982 203 D CA 1.140 55.172 54.000 0.053 0.000 0.828 203 D CB -0.162 40.663 40.800 0.041 0.000 0.967 203 D HN 0.350 nan 8.370 nan 0.000 0.464 204 K N 0.301 120.733 120.400 0.054 0.000 2.097 204 K HA -0.041 4.281 4.320 0.003 0.000 0.205 204 K C 2.200 178.840 176.600 0.066 0.000 1.050 204 K CA 0.941 57.259 56.287 0.051 0.000 0.938 204 K CB -0.222 32.304 32.500 0.043 0.000 0.718 204 K HN -0.006 nan 8.250 nan 0.000 0.442 205 T N 1.327 115.931 114.554 0.083 0.000 2.684 205 T HA -0.181 4.171 4.350 0.003 0.000 0.267 205 T C 1.892 176.673 174.700 0.135 0.000 1.036 205 T CA 1.369 63.537 62.100 0.112 0.000 1.148 205 T CB -0.161 68.794 68.868 0.144 0.000 0.863 205 T HN 0.284 nan 8.240 nan 0.000 0.436 206 R N 0.863 121.445 120.500 0.136 0.000 2.091 206 R HA -0.079 4.263 4.340 0.003 0.000 0.238 206 R C 2.600 178.997 176.300 0.162 0.000 1.136 206 R CA 1.503 57.713 56.100 0.183 0.000 0.959 206 R CB -0.487 29.907 30.300 0.156 0.000 0.856 206 R HN 0.376 nan 8.270 nan 0.000 0.437 207 A N 0.987 123.866 122.820 0.098 0.000 1.908 207 A HA -0.214 4.108 4.320 0.003 0.000 0.218 207 A C 1.794 179.404 177.584 0.044 0.000 1.181 207 A CA 1.885 53.955 52.037 0.056 0.000 0.627 207 A CB -0.797 18.227 19.000 0.040 0.000 0.818 207 A HN 0.605 nan 8.150 nan 0.000 0.445 208 N N -0.183 118.551 118.700 0.057 0.000 2.084 208 N HA -0.093 4.649 4.740 0.003 0.000 0.190 208 N C 1.659 177.201 175.510 0.053 0.000 1.030 208 N CA 1.339 54.414 53.050 0.041 0.000 0.849 208 N CB -0.306 38.204 38.487 0.039 0.000 1.012 208 N HN 0.422 nan 8.380 nan 0.000 0.423 209 L N 1.300 122.592 121.223 0.115 0.000 2.079 209 L HA -0.177 4.165 4.340 0.003 0.000 0.210 209 L C 2.117 179.045 176.870 0.096 0.000 1.081 209 L CA 1.265 56.212 54.840 0.179 0.000 0.752 209 L CB -0.294 41.972 42.059 0.345 0.000 0.896 209 L HN 0.178 nan 8.230 nan 0.000 0.433 210 K N -0.088 120.304 120.400 -0.013 0.000 2.155 210 K HA -0.179 4.143 4.320 0.003 0.000 0.203 210 K C 2.137 178.652 176.600 -0.142 0.000 1.052 210 K CA 0.940 57.073 56.287 -0.257 0.000 0.948 210 K CB -0.024 32.326 32.500 -0.251 0.000 0.728 210 K HN 0.187 nan 8.250 nan 0.000 0.448 211 K N 1.040 121.404 120.400 -0.060 0.000 2.062 211 K HA -0.110 4.212 4.320 0.003 0.000 0.205 211 K C 2.134 178.716 176.600 -0.031 0.000 1.051 211 K CA 0.651 56.913 56.287 -0.041 0.000 0.941 211 K CB -0.021 32.466 32.500 -0.021 0.000 0.719 211 K HN -0.029 nan 8.250 nan 0.000 0.440 212 L N 2.220 123.435 121.223 -0.014 0.000 2.012 212 L HA -0.197 4.145 4.340 0.003 0.000 0.210 212 L C 2.250 179.121 176.870 0.001 0.000 1.073 212 L CA 1.886 56.724 54.840 -0.004 0.000 0.748 212 L CB -0.617 41.450 42.059 0.013 0.000 0.891 212 L HN 0.126 nan 8.230 nan 0.000 0.431 213 K N -1.225 119.172 120.400 -0.005 0.000 2.020 213 K HA -0.212 4.110 4.320 0.003 0.000 0.212 213 K C 1.856 178.445 176.600 -0.020 0.000 1.050 213 K CA 2.251 58.533 56.287 -0.008 0.000 0.929 213 K CB -0.374 32.080 32.500 -0.076 0.000 0.714 213 K HN 0.438 nan 8.250 nan 0.000 0.443 214 T N 2.119 116.647 114.554 -0.045 0.000 2.788 214 T HA -0.107 4.245 4.350 0.003 0.000 0.268 214 T C 1.884 176.583 174.700 -0.001 0.000 1.044 214 T CA 1.390 63.473 62.100 -0.029 0.000 1.139 214 T CB -0.103 68.742 68.868 -0.040 0.000 0.867 214 T HN 0.176 nan 8.240 nan 0.000 0.454 215 L N 0.353 121.577 121.223 0.001 0.000 2.005 215 L HA -0.008 4.334 4.340 0.003 0.000 0.207 215 L C 2.710 179.612 176.870 0.053 0.000 1.072 215 L CA 1.282 56.133 54.840 0.017 0.000 0.744 215 L CB -0.567 41.487 42.059 -0.008 0.000 0.895 215 L HN 0.270 nan 8.230 nan 0.000 0.433 216 M N -0.726 118.899 119.600 0.042 0.000 2.108 216 M HA -0.246 4.236 4.480 0.003 0.000 0.261 216 M C 2.496 178.856 176.300 0.101 0.000 1.066 216 M CA 2.084 57.431 55.300 0.079 0.000 1.107 216 M CB -0.040 32.591 32.600 0.051 0.000 1.356 216 M HN 0.203 nan 8.290 nan 0.000 0.406 217 S N -0.110 115.617 115.700 0.046 0.000 2.387 217 S HA -0.022 4.450 4.470 0.003 0.000 0.226 217 S C 1.906 176.504 174.600 -0.004 0.000 1.026 217 S CA 1.138 59.343 58.200 0.008 0.000 0.972 217 S CB -0.284 62.913 63.200 -0.005 0.000 0.814 217 S HN 0.647 nan 8.310 nan 0.000 0.477 218 A N 0.520 123.357 122.820 0.029 0.000 1.902 218 A HA 0.000 4.322 4.320 0.003 0.000 0.217 218 A C 1.937 179.549 177.584 0.047 0.000 1.181 218 A CA 1.512 53.563 52.037 0.024 0.000 0.623 218 A CB -0.995 18.031 19.000 0.043 0.000 0.818 218 A HN 0.659 nan 8.150 nan 0.000 0.443 219 F N 0.560 120.481 119.950 -0.049 0.000 2.146 219 F HA -0.076 4.453 4.527 0.003 0.000 0.298 219 F C 1.847 177.607 175.800 -0.067 0.000 1.096 219 F CA 1.489 59.465 58.000 -0.041 0.000 1.275 219 F CB -0.225 38.763 39.000 -0.020 0.000 1.008 219 F HN 0.129 nan 8.300 nan 0.000 0.480 220 L N 0.415 121.569 121.223 -0.115 0.000 2.056 220 L HA -0.167 4.175 4.340 0.003 0.000 0.207 220 L C 2.542 179.237 176.870 -0.293 0.000 1.078 220 L CA 1.576 56.261 54.840 -0.258 0.000 0.749 220 L CB -0.884 41.087 42.059 -0.147 0.000 0.901 220 L HN 0.302 nan 8.230 nan 0.000 0.433 221 I N -3.303 117.114 120.570 -0.255 0.000 2.252 221 I HA -0.183 3.989 4.170 0.003 0.000 0.245 221 I C 2.569 178.514 176.117 -0.286 0.000 1.102 221 I CA 1.239 62.338 61.300 -0.335 0.000 1.385 221 I CB -0.643 37.124 38.000 -0.388 0.000 1.064 221 I HN 0.001 nan 8.210 nan 0.000 0.414 222 V N 1.403 121.180 119.914 -0.227 0.000 2.343 222 V HA -0.242 3.880 4.120 0.003 0.000 0.247 222 V C 2.522 178.492 176.094 -0.207 0.000 1.051 222 V CA 2.166 64.361 62.300 -0.174 0.000 1.036 222 V CB -0.267 31.482 31.823 -0.124 0.000 0.654 222 V HN 0.561 nan 8.190 nan 0.000 0.451 223 L N 1.430 122.448 121.223 -0.340 0.000 2.017 223 L HA 0.093 4.435 4.340 0.003 0.000 0.208 223 L C 2.359 179.108 176.870 -0.201 0.000 1.073 223 L CA 2.647 57.285 54.840 -0.336 0.000 0.745 223 L CB -1.464 40.252 42.059 -0.571 0.000 0.894 223 L HN 0.314 nan 8.230 nan 0.000 0.432 224 G N -0.917 107.754 108.800 -0.215 0.000 2.471 224 G HA2 -0.193 3.769 3.960 0.003 0.000 0.219 224 G HA3 -0.193 3.769 3.960 0.003 0.000 0.219 224 G C 1.464 176.330 174.900 -0.057 0.000 1.125 224 G CA 0.723 45.740 45.100 -0.138 0.000 0.775 224 G HN 0.371 nan 8.290 nan 0.000 0.548 225 L N 0.003 121.176 121.223 -0.083 0.000 2.341 225 L HA 0.364 4.706 4.340 0.003 0.000 0.214 225 L C 2.494 179.428 176.870 0.106 0.000 1.115 225 L CA 0.812 55.657 54.840 0.010 0.000 0.820 225 L CB -0.063 41.969 42.059 -0.045 0.000 0.944 225 L HN 0.155 nan 8.230 nan 0.000 0.452 226 L N -1.971 119.270 121.223 0.031 0.000 2.127 226 L HA -0.079 4.263 4.340 0.003 0.000 0.203 226 L C 2.176 179.080 176.870 0.055 0.000 1.080 226 L CA 1.093 55.950 54.840 0.029 0.000 0.768 226 L CB -0.827 41.217 42.059 -0.025 0.000 0.924 226 L HN 0.109 nan 8.230 nan 0.000 0.444 227 T N 0.118 114.709 114.554 0.063 0.000 2.833 227 T HA -0.209 4.143 4.350 0.003 0.000 0.269 227 T C 1.571 176.419 174.700 0.247 0.000 1.054 227 T CA 1.304 63.476 62.100 0.120 0.000 1.135 227 T CB -0.326 68.611 68.868 0.116 0.000 0.869 227 T HN 0.180 nan 8.240 nan 0.000 0.466 228 F N 2.250 122.238 119.950 0.063 0.000 2.075 228 F HA 0.024 4.553 4.527 0.003 0.000 0.297 228 F C 2.451 178.300 175.800 0.082 0.000 1.113 228 F CA 1.382 59.428 58.000 0.077 0.000 1.218 228 F CB -1.008 38.028 39.000 0.060 0.000 0.984 228 F HN 0.162 nan 8.300 nan 0.000 0.472 229 G N -0.228 108.592 108.800 0.033 0.000 2.440 229 G HA2 -0.265 3.697 3.960 0.003 0.000 0.218 229 G HA3 -0.265 3.697 3.960 0.003 0.000 0.218 229 G C 1.838 176.650 174.900 -0.147 0.000 1.154 229 G CA 1.124 46.154 45.100 -0.118 0.000 0.767 229 G HN 0.690 nan 8.290 nan 0.000 0.552 230 A N 0.573 123.340 122.820 -0.088 0.000 1.859 230 A HA -0.122 4.200 4.320 0.003 0.000 0.218 230 A C 2.225 179.681 177.584 -0.213 0.000 1.209 230 A CA 1.888 53.825 52.037 -0.166 0.000 0.639 230 A CB -0.939 17.927 19.000 -0.223 0.000 0.835 230 A HN 0.431 nan 8.150 nan 0.000 0.450 231 Y N -0.318 119.879 120.300 -0.171 0.000 2.274 231 Y HA -0.140 4.412 4.550 0.003 0.000 0.290 231 Y C 2.567 178.326 175.900 -0.235 0.000 1.145 231 Y CA 1.276 59.274 58.100 -0.170 0.000 1.203 231 Y CB -0.587 37.782 38.460 -0.151 0.000 0.984 231 Y HN 0.103 nan 8.280 nan 0.000 0.533 232 V N -0.023 119.761 119.914 -0.217 0.000 2.427 232 V HA -0.269 3.853 4.120 0.003 0.000 0.248 232 V C 2.374 178.307 176.094 -0.268 0.000 1.051 232 V CA 1.987 64.069 62.300 -0.362 0.000 1.048 232 V CB -0.519 30.933 31.823 -0.619 0.000 0.666 232 V HN 0.220 nan 8.190 nan 0.000 0.456 233 K N 1.219 121.491 120.400 -0.214 0.000 2.002 233 K HA -0.162 4.159 4.320 0.003 0.000 0.209 233 K C 2.061 178.577 176.600 -0.140 0.000 1.048 233 K CA 1.722 57.910 56.287 -0.167 0.000 0.930 233 K CB -0.464 31.954 32.500 -0.138 0.000 0.714 233 K HN 0.364 nan 8.250 nan 0.000 0.438 234 K N -0.733 119.589 120.400 -0.130 0.000 2.211 234 K HA -0.076 4.246 4.320 0.003 0.000 0.204 234 K C 2.079 178.616 176.600 -0.106 0.000 1.047 234 K CA 1.280 57.506 56.287 -0.101 0.000 0.935 234 K CB -0.303 32.139 32.500 -0.097 0.000 0.728 234 K HN 0.410 nan 8.250 nan 0.000 0.452 235 G N 1.106 109.834 108.800 -0.120 0.000 2.403 235 G HA2 -0.163 3.799 3.960 0.003 0.000 0.216 235 G HA3 -0.163 3.799 3.960 0.003 0.000 0.216 235 G C 1.411 176.211 174.900 -0.167 0.000 1.154 235 G CA 0.230 45.248 45.100 -0.137 0.000 0.784 235 G HN 0.097 nan 8.290 nan 0.000 0.538 236 L N -0.030 121.089 121.223 -0.173 0.000 2.291 236 L HA 0.087 4.429 4.340 0.003 0.000 0.214 236 L C 2.639 179.447 176.870 -0.103 0.000 1.120 236 L CA 0.605 55.354 54.840 -0.153 0.000 0.799 236 L CB -0.171 41.786 42.059 -0.170 0.000 0.925 236 L HN 0.261 nan 8.230 nan 0.000 0.446 237 E N -0.074 120.067 120.200 -0.097 0.000 2.158 237 E HA -0.095 4.257 4.350 0.003 0.000 0.191 237 E C 0.445 177.018 176.600 -0.046 0.000 0.982 237 E CA 0.148 56.514 56.400 -0.056 0.000 0.823 237 E CB 0.152 29.826 29.700 -0.043 0.000 0.766 237 E HN 0.505 nan 8.360 nan 0.000 0.468 238 Q N 0.588 120.301 119.800 -0.145 0.000 2.244 238 Q HA -0.002 4.340 4.340 0.003 0.000 0.276 238 Q C 0.160 176.139 176.000 -0.035 0.000 1.122 238 Q CA 0.417 56.044 55.803 -0.293 0.000 0.920 238 Q CB 0.888 29.081 28.738 -0.909 0.000 1.186 238 Q HN 0.072 nan 8.270 nan 0.000 0.393 239 T N -0.577 114.088 114.554 0.185 0.000 3.105 239 T HA -0.043 4.309 4.350 0.003 0.000 0.257 239 T C -0.077 174.780 174.700 0.262 0.000 0.949 239 T CA -0.312 61.904 62.100 0.194 0.000 0.959 239 T CB 0.277 69.215 68.868 0.117 0.000 1.205 239 T HN 0.533 nan 8.240 nan 0.000 0.496 240 D N 3.732 124.306 120.400 0.290 0.000 2.455 240 D HA 0.043 4.685 4.640 0.003 0.000 0.265 240 D C -1.884 174.500 176.300 0.140 0.000 1.284 240 D CA -1.555 52.547 54.000 0.170 0.000 0.944 240 D CB 1.206 42.065 40.800 0.098 0.000 1.121 240 D HN 0.103 nan 8.370 nan 0.000 0.525 241 P HA -0.037 nan 4.420 nan 0.000 0.231 241 P C 0.374 177.682 177.300 0.014 0.000 1.158 241 P CA 0.569 63.727 63.100 0.097 0.000 0.763 241 P CB 0.255 32.008 31.700 0.089 0.000 0.805 242 N N -1.122 117.556 118.700 -0.037 0.000 2.280 242 N HA 0.056 4.797 4.740 0.003 0.000 0.192 242 N C 0.190 175.589 175.510 -0.186 0.000 1.109 242 N CA 0.299 53.298 53.050 -0.085 0.000 0.855 242 N CB 0.525 38.974 38.487 -0.062 0.000 0.974 242 N HN 0.143 nan 8.380 nan 0.000 0.482 243 I N 1.403 121.787 120.570 -0.309 0.000 2.331 243 I HA 0.068 4.240 4.170 0.003 0.000 0.292 243 I C 0.365 176.085 176.117 -0.663 0.000 0.998 243 I CA -0.681 60.274 61.300 -0.574 0.000 1.267 243 I CB 1.158 38.618 38.000 -0.900 0.000 1.386 243 I HN -0.148 nan 8.210 nan 0.000 0.476 244 D N 5.772 125.876 120.400 -0.494 0.000 2.619 244 D HA 0.093 4.735 4.640 0.003 0.000 0.224 244 D C 0.907 177.047 176.300 -0.266 0.000 1.133 244 D CA -0.125 53.680 54.000 -0.325 0.000 1.017 244 D CB 0.130 40.819 40.800 -0.185 0.000 1.077 244 D HN 0.275 nan 8.370 nan 0.000 0.503 245 Y N 1.606 121.781 120.300 -0.209 0.000 2.081 245 Y HA -0.258 4.294 4.550 0.003 0.000 0.280 245 Y C 2.361 178.146 175.900 -0.191 0.000 1.163 245 Y CA 1.421 59.447 58.100 -0.123 0.000 1.135 245 Y CB -0.673 37.616 38.460 -0.285 0.000 0.970 245 Y HN 0.230 nan 8.280 nan 0.000 0.498 246 K N 0.096 120.196 120.400 -0.501 0.000 1.988 246 K HA -0.233 4.089 4.320 0.003 0.000 0.221 246 K C 1.108 177.678 176.600 -0.049 0.000 1.053 246 K CA 2.048 58.230 56.287 -0.174 0.000 0.959 246 K CB -1.050 31.434 32.500 -0.026 0.000 0.728 246 K HN 0.376 nan 8.250 nan 0.000 0.447 247 Y N 0.015 120.324 120.300 0.016 0.000 2.596 247 Y HA 0.221 4.773 4.550 0.003 0.000 0.316 247 Y C -0.209 175.794 175.900 0.172 0.000 1.156 247 Y CA -1.010 57.137 58.100 0.079 0.000 1.300 247 Y CB -0.757 37.730 38.460 0.046 0.000 1.130 247 Y HN -0.029 nan 8.280 nan 0.000 0.518 248 F N 2.179 122.243 119.950 0.191 0.000 2.547 248 F HA -0.161 4.368 4.527 0.003 0.000 0.386 248 F C -0.031 175.997 175.800 0.380 0.000 1.031 248 F CA 0.076 58.252 58.000 0.294 0.000 1.255 248 F CB 0.324 39.650 39.000 0.544 0.000 0.947 248 F HN 0.191 nan 8.300 nan 0.000 0.574 249 D N 5.521 126.210 120.400 0.480 0.000 2.408 249 D HA 0.298 4.940 4.640 0.003 0.000 0.243 249 D C -0.694 175.905 176.300 0.498 0.000 1.075 249 D CA -0.284 53.989 54.000 0.455 0.000 0.832 249 D CB 0.910 41.822 40.800 0.188 0.000 1.162 249 D HN 0.291 nan 8.370 nan 0.000 0.515 250 Y N 1.219 121.677 120.300 0.264 0.000 3.155 250 Y HA 0.220 4.772 4.550 0.003 0.000 0.362 250 Y C 2.011 177.976 175.900 0.108 0.000 1.103 250 Y CA -0.478 57.718 58.100 0.159 0.000 1.328 250 Y CB -0.282 38.229 38.460 0.085 0.000 1.195 250 Y HN 0.128 nan 8.280 nan 0.000 0.801 251 K N 0.789 121.360 120.400 0.284 0.000 2.021 251 K HA -0.036 4.286 4.320 0.003 0.000 0.205 251 K C 0.727 177.412 176.600 0.142 0.000 1.047 251 K CA 1.305 57.684 56.287 0.152 0.000 0.943 251 K CB -0.032 32.529 32.500 0.101 0.000 0.725 251 K HN 0.191 nan 8.250 nan 0.000 0.439 252 R N 1.109 121.703 120.500 0.157 0.000 3.194 252 R HA 0.248 4.590 4.340 0.003 0.000 0.306 252 R C -1.143 175.269 176.300 0.186 0.000 1.347 252 R CA 0.311 56.500 56.100 0.148 0.000 1.540 252 R CB -0.717 29.652 30.300 0.114 0.000 1.352 252 R HN 0.395 nan 8.270 nan 0.000 0.621 253 T N -0.630 114.062 114.554 0.230 0.000 0.542 253 T HA -0.287 4.065 4.350 0.003 0.000 0.774 253 T C -0.356 174.571 174.700 0.379 0.000 0.992 253 T CA 1.081 63.350 62.100 0.281 0.000 4.077 253 T CB -0.949 68.055 68.868 0.227 0.000 2.303 253 T HN 0.845 nan 8.240 nan 0.000 0.398 254 H N 0.000 119.189 119.070 0.198 0.000 2.539 254 H HA 0.000 4.558 4.556 0.003 0.000 0.296 254 H CA 0.000 56.112 56.048 0.107 0.000 1.023 254 H CB 0.000 29.877 29.762 0.192 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496