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 1y18_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.021 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 L N 2.561 123.805 121.223 0.034 0.000 2.615 2 L HA 0.134 4.474 4.340 -0.000 0.000 0.284 2 L C -0.996 175.880 176.870 0.010 0.000 1.237 2 L CA 0.530 55.376 54.840 0.011 0.000 0.905 2 L CB 0.430 42.481 42.059 -0.013 0.000 1.149 2 L HN 0.426 nan 8.230 nan 0.000 0.499 3 V N 6.440 126.357 119.914 0.005 0.000 2.409 3 V HA 0.321 4.441 4.120 -0.000 0.000 0.290 3 V C -0.243 175.858 176.094 0.012 0.000 1.017 3 V CA -0.752 61.557 62.300 0.016 0.000 0.841 3 V CB 1.612 33.448 31.823 0.023 0.000 1.003 3 V HN 0.552 nan 8.190 nan 0.000 0.426 4 V N 4.402 124.325 119.914 0.015 0.000 2.498 4 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 4 V C 0.513 176.631 176.094 0.041 0.000 1.048 4 V CA 0.200 62.508 62.300 0.013 0.000 0.967 4 V CB 1.686 33.508 31.823 -0.002 0.000 0.988 4 V HN 0.936 nan 8.190 nan 0.000 0.473 5 T N 5.974 120.550 114.554 0.038 0.000 2.863 5 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 5 T C -0.684 174.055 174.700 0.064 0.000 1.009 5 T CA -0.635 61.497 62.100 0.053 0.000 0.989 5 T CB 1.580 70.476 68.868 0.046 0.000 1.004 5 T HN 0.745 nan 8.240 nan 0.000 0.455 6 Q N 1.198 121.044 119.800 0.077 0.000 2.456 6 Q HA 0.508 4.848 4.340 -0.000 0.000 0.283 6 Q C -1.197 174.853 176.000 0.085 0.000 1.084 6 Q CA -1.262 54.601 55.803 0.100 0.000 0.801 6 Q CB 1.835 30.645 28.738 0.120 0.000 1.434 6 Q HN 0.445 nan 8.270 nan 0.000 0.419 7 E N 0.817 121.072 120.200 0.091 0.000 2.415 7 E HA -0.020 4.330 4.350 -0.000 0.000 0.263 7 E C 0.411 177.049 176.600 0.063 0.000 0.995 7 E CA 0.323 56.765 56.400 0.070 0.000 0.915 7 E CB 0.595 30.336 29.700 0.068 0.000 0.951 7 E HN 0.649 nan 8.360 nan 0.000 0.449 8 S N 1.950 117.680 115.700 0.050 0.000 2.359 8 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 8 S C 0.875 175.501 174.600 0.044 0.000 1.035 8 S CA 0.767 58.993 58.200 0.042 0.000 1.018 8 S CB -0.038 63.185 63.200 0.039 0.000 0.876 8 S HN 0.611 nan 8.310 nan 0.000 0.448 12 T N 0.269 114.859 114.554 0.060 0.000 2.848 12 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 12 T C -0.642 174.087 174.700 0.049 0.000 0.995 12 T CA -0.497 61.649 62.100 0.077 0.000 0.970 12 T CB 2.315 71.245 68.868 0.103 0.000 0.976 12 T HN 0.615 nan 8.240 nan 0.000 0.441 13 T N 1.071 115.648 114.554 0.038 0.000 2.865 13 T HA 0.658 5.008 4.350 -0.000 0.000 0.294 13 T C -0.822 173.879 174.700 0.003 0.000 1.119 13 T CA -0.495 61.611 62.100 0.009 0.000 1.007 13 T CB 1.452 70.308 68.868 -0.021 0.000 1.225 13 T HN 0.487 nan 8.240 nan 0.000 0.515 14 S N 2.850 118.542 115.700 -0.012 0.000 2.608 14 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 14 S C -2.567 172.008 174.600 -0.041 0.000 1.146 14 S CA -1.042 57.143 58.200 -0.025 0.000 1.043 14 S CB 1.307 64.496 63.200 -0.018 0.000 1.037 14 S HN 0.570 nan 8.310 nan 0.000 0.520 15 P HA 0.148 nan 4.420 nan 0.000 0.267 15 P C 1.034 178.302 177.300 -0.053 0.000 1.201 15 P CA 1.063 64.130 63.100 -0.055 0.000 0.775 15 P CB 0.171 31.836 31.700 -0.057 0.000 0.854 16 G N 0.499 109.263 108.800 -0.061 0.000 2.284 16 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 16 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 16 G C 0.301 175.163 174.900 -0.064 0.000 0.997 16 G CA 0.082 45.146 45.100 -0.060 0.000 0.621 16 G HN 0.572 nan 8.290 nan 0.000 0.534 17 E N 0.125 120.287 120.200 -0.063 0.000 2.405 17 E HA 0.504 4.854 4.350 -0.000 0.000 0.253 17 E C -0.266 176.283 176.600 -0.085 0.000 1.257 17 E CA 0.155 56.518 56.400 -0.062 0.000 0.960 17 E CB 0.537 30.207 29.700 -0.049 0.000 1.077 17 E HN 0.124 nan 8.360 nan 0.000 0.512 18 T N 0.757 115.263 114.554 -0.081 0.000 2.807 18 T HA 0.418 4.768 4.350 -0.000 0.000 0.279 18 T C -1.096 173.546 174.700 -0.097 0.000 0.993 18 T CA -0.501 61.537 62.100 -0.103 0.000 0.970 18 T CB 1.382 70.196 68.868 -0.091 0.000 0.950 18 T HN 0.175 nan 8.240 nan 0.000 0.441 19 V N 3.268 123.106 119.914 -0.127 0.000 2.962 19 V HA 0.829 4.949 4.120 -0.000 0.000 0.313 19 V C -1.112 174.896 176.094 -0.144 0.000 1.099 19 V CA -0.340 61.892 62.300 -0.114 0.000 0.971 19 V CB 2.632 34.392 31.823 -0.104 0.000 1.028 19 V HN 0.954 nan 8.190 nan 0.000 0.430 20 T N 6.810 121.297 114.554 -0.112 0.000 2.879 20 T HA 0.655 5.005 4.350 -0.000 0.000 0.290 20 T C -1.114 173.530 174.700 -0.094 0.000 0.993 20 T CA -0.309 61.716 62.100 -0.126 0.000 0.975 20 T CB 1.256 70.074 68.868 -0.083 0.000 0.981 20 T HN 0.436 nan 8.240 nan 0.000 0.439 21 L N 3.487 124.624 121.223 -0.144 0.000 2.309 21 L HA 0.678 5.018 4.340 -0.000 0.000 0.282 21 L C 1.028 177.968 176.870 0.117 0.000 1.036 21 L CA -0.408 54.416 54.840 -0.026 0.000 0.806 21 L CB 1.392 43.413 42.059 -0.063 0.000 1.220 21 L HN 0.840 nan 8.230 nan 0.000 0.429 22 T N -1.444 113.242 114.554 0.219 0.000 2.950 22 T HA 0.646 4.996 4.350 -0.000 0.000 0.288 22 T C -0.591 174.314 174.700 0.342 0.000 1.035 22 T CA -0.772 61.497 62.100 0.281 0.000 1.028 22 T CB 1.726 70.685 68.868 0.151 0.000 1.109 22 T HN 0.650 nan 8.240 nan 0.000 0.514 23 c N 3.236 121.995 118.600 0.266 0.000 2.522 23 c HA 0.720 5.290 4.570 -0.000 0.000 0.344 23 c C -0.329 173.801 174.090 0.066 0.000 1.104 23 c CA -0.685 55.709 56.329 0.108 0.000 1.317 23 c CB -0.465 42.014 42.510 -0.052 0.000 1.896 23 c HN 1.165 nan 8.230 nan 0.000 0.443 24 R N 3.753 124.282 120.500 0.048 0.000 2.711 24 R HA 0.786 5.126 4.340 -0.000 0.000 0.284 24 R C -0.535 175.773 176.300 0.012 0.000 0.968 24 R CA -0.325 55.795 56.100 0.033 0.000 0.924 24 R CB 1.681 32.005 30.300 0.039 0.000 1.162 24 R HN 0.546 nan 8.270 nan 0.000 0.465 25 S N 0.399 116.101 115.700 0.003 0.000 2.541 25 S HA 0.097 4.567 4.470 -0.000 0.000 0.283 25 S C 0.596 175.196 174.600 -0.001 0.000 1.196 25 S CA -0.663 57.532 58.200 -0.008 0.000 1.062 25 S CB 1.038 64.226 63.200 -0.021 0.000 1.009 25 S HN 0.704 nan 8.310 nan 0.000 0.502 26 S N 2.945 118.644 115.700 -0.002 0.000 2.859 26 S HA 0.352 4.822 4.470 -0.000 0.000 0.245 26 S C -0.080 174.520 174.600 -0.001 0.000 1.008 26 S CA -0.484 57.718 58.200 0.003 0.000 1.089 26 S CB -0.754 62.449 63.200 0.006 0.000 0.798 26 S HN 0.483 nan 8.310 nan 0.000 0.477 27 V N 1.284 121.198 119.914 -0.000 0.000 2.932 27 V HA 0.687 4.807 4.120 -0.000 0.000 0.307 27 V C -0.211 175.875 176.094 -0.014 0.000 1.147 27 V CA -0.413 61.882 62.300 -0.008 0.000 0.951 27 V CB 2.320 34.148 31.823 0.009 0.000 1.031 27 V HN 0.646 nan 8.190 nan 0.000 0.426 28 T N -1.053 113.478 114.554 -0.039 0.000 2.883 28 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 28 T C 0.911 175.544 174.700 -0.112 0.000 1.117 28 T CA 0.074 62.140 62.100 -0.057 0.000 1.006 28 T CB 1.672 70.505 68.868 -0.059 0.000 1.191 28 T HN 0.455 nan 8.240 nan 0.000 0.508 29 T N 1.873 116.355 114.554 -0.120 0.000 2.714 29 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 29 T C 1.961 176.354 174.700 -0.511 0.000 1.036 29 T CA 2.453 64.432 62.100 -0.201 0.000 1.148 29 T CB -0.826 67.968 68.868 -0.124 0.000 0.856 29 T HN 0.906 nan 8.240 nan 0.000 0.462 30 S N 0.779 116.220 115.700 -0.431 0.000 2.603 30 S HA 0.034 4.504 4.470 -0.000 0.000 0.229 30 S C 1.365 175.677 174.600 -0.478 0.000 0.972 30 S CA 0.561 58.410 58.200 -0.585 0.000 0.935 30 S CB -0.405 62.679 63.200 -0.193 0.000 0.769 30 S HN 0.551 nan 8.310 nan 0.000 0.536 31 N N 0.079 118.584 118.700 -0.326 0.000 2.325 31 N HA 0.197 4.937 4.740 -0.000 0.000 0.182 31 N C -0.837 174.712 175.510 0.064 0.000 1.088 31 N CA -0.177 52.837 53.050 -0.059 0.000 0.879 31 N CB -0.285 38.174 38.487 -0.046 0.000 0.983 31 N HN 0.269 nan 8.380 nan 0.000 0.471 32 Y N -0.322 120.020 120.300 0.070 0.000 3.108 32 Y HA -0.293 4.257 4.550 -0.000 0.000 0.208 32 Y C 0.584 176.501 175.900 0.028 0.000 1.245 32 Y CA -0.294 57.829 58.100 0.038 0.000 1.171 32 Y CB -2.632 35.824 38.460 -0.006 0.000 1.331 32 Y HN 0.043 nan 8.280 nan 0.000 0.534 33 A N 0.513 123.398 122.820 0.109 0.000 2.608 33 A HA 0.297 4.617 4.320 -0.000 0.000 0.239 33 A C 0.871 178.502 177.584 0.079 0.000 1.018 33 A CA 1.406 53.469 52.037 0.044 0.000 0.766 33 A CB 0.195 19.237 19.000 0.070 0.000 0.928 33 A HN 0.554 nan 8.150 nan 0.000 0.512 34 T N 2.235 116.761 114.554 -0.047 0.000 2.906 34 T HA 0.620 4.970 4.350 -0.000 0.000 0.295 34 T C -1.411 173.251 174.700 -0.064 0.000 1.061 34 T CA -0.421 61.715 62.100 0.060 0.000 1.000 34 T CB 0.484 69.390 68.868 0.062 0.000 1.103 34 T HN 0.614 nan 8.240 nan 0.000 0.486 35 W N 2.138 123.538 121.300 0.165 0.000 2.761 35 W HA 0.746 5.406 4.660 -0.000 0.000 0.340 35 W C -1.050 175.606 176.519 0.228 0.000 1.072 35 W CA -0.607 56.870 57.345 0.221 0.000 1.215 35 W CB 1.814 31.395 29.460 0.201 0.000 1.420 35 W HN 0.436 nan 8.180 nan 0.000 0.519 36 V N 2.153 122.382 119.914 0.525 0.000 2.709 36 V HA 0.390 4.510 4.120 -0.000 0.000 0.308 36 V C -0.648 175.686 176.094 0.399 0.000 1.062 36 V CA -1.182 61.360 62.300 0.404 0.000 0.901 36 V CB 1.815 33.860 31.823 0.369 0.000 1.003 36 V HN 0.527 nan 8.190 nan 0.000 0.425 37 Q N 2.937 122.869 119.800 0.221 0.000 2.316 37 Q HA 0.487 4.827 4.340 -0.000 0.000 0.264 37 Q C -0.802 175.181 176.000 -0.028 0.000 0.987 37 Q CA -0.476 55.303 55.803 -0.040 0.000 0.852 37 Q CB 1.941 30.575 28.738 -0.173 0.000 1.287 37 Q HN 0.871 nan 8.270 nan 0.000 0.448 38 E N 3.956 124.091 120.200 -0.107 0.000 2.113 38 E HA 0.299 4.649 4.350 -0.000 0.000 0.273 38 E C -1.372 175.053 176.600 -0.292 0.000 0.924 38 E CA -0.549 55.701 56.400 -0.250 0.000 0.764 38 E CB 1.084 30.771 29.700 -0.021 0.000 1.104 38 E HN 0.295 nan 8.360 nan 0.000 0.406 39 K N 4.201 124.406 120.400 -0.325 0.000 2.123 39 K HA 0.453 4.773 4.320 -0.000 0.000 0.248 39 K C -2.602 173.849 176.600 -0.247 0.000 0.969 39 K CA -2.301 53.846 56.287 -0.232 0.000 0.882 39 K CB 1.316 33.708 32.500 -0.180 0.000 1.080 39 K HN 0.321 nan 8.250 nan 0.000 0.441 40 P HA -0.037 nan 4.420 nan 0.000 0.264 40 P C -1.096 176.065 177.300 -0.233 0.000 1.179 40 P CA 0.883 63.868 63.100 -0.193 0.000 0.763 40 P CB 0.308 31.927 31.700 -0.135 0.000 0.806 41 D N 1.361 121.565 120.400 -0.328 0.000 3.027 41 D HA -0.139 4.501 4.640 -0.000 0.000 0.219 41 D C -0.433 175.668 176.300 -0.332 0.000 1.110 41 D CA 0.484 54.271 54.000 -0.355 0.000 0.841 41 D CB -1.937 38.756 40.800 -0.178 0.000 1.096 41 D HN 0.610 nan 8.370 nan 0.000 0.435 42 H N -2.137 116.819 119.070 -0.190 0.000 2.692 42 H HA -0.204 4.352 4.556 -0.000 0.000 0.316 42 H C 0.213 175.313 175.328 -0.380 0.000 1.176 42 H CA 0.963 56.847 56.048 -0.272 0.000 1.142 42 H CB -2.018 27.782 29.762 0.064 0.000 1.475 42 H HN 0.390 nan 8.280 nan 0.000 0.423 43 L N 0.956 121.900 121.223 -0.465 0.000 2.283 43 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 43 L C 0.323 176.927 176.870 -0.443 0.000 1.033 43 L CA -0.375 54.294 54.840 -0.286 0.000 0.848 43 L CB 0.371 42.325 42.059 -0.176 0.000 1.226 43 L HN -0.068 nan 8.230 nan 0.000 0.429 44 F N 0.960 120.918 119.950 0.013 0.000 2.425 44 F HA 0.644 5.171 4.527 -0.000 0.000 0.331 44 F C 0.696 176.501 175.800 0.007 0.000 1.085 44 F CA -0.646 57.359 58.000 0.008 0.000 1.028 44 F CB 2.107 41.103 39.000 -0.007 0.000 1.177 44 F HN 0.276 nan 8.300 nan 0.000 0.487 45 T N 0.361 115.024 114.554 0.181 0.000 3.032 45 T HA 0.614 4.964 4.350 -0.000 0.000 0.312 45 T C -0.350 174.421 174.700 0.118 0.000 1.078 45 T CA -0.759 61.405 62.100 0.106 0.000 1.028 45 T CB 1.052 69.937 68.868 0.030 0.000 1.091 45 T HN 0.936 nan 8.240 nan 0.000 0.457 46 G N 3.176 112.040 108.800 0.106 0.000 2.378 46 G HA2 0.499 4.459 3.960 -0.000 0.000 0.255 46 G HA3 0.499 4.459 3.960 -0.000 0.000 0.255 46 G C 0.517 175.468 174.900 0.085 0.000 1.270 46 G CA -0.575 44.596 45.100 0.119 0.000 0.876 46 G HN 0.816 nan 8.290 nan 0.000 0.521 47 L N 2.050 123.348 121.223 0.126 0.000 2.453 47 L HA 0.368 4.708 4.340 -0.000 0.000 0.190 47 L C 0.430 177.356 176.870 0.093 0.000 1.093 47 L CA 0.262 55.132 54.840 0.049 0.000 0.834 47 L CB -0.008 42.068 42.059 0.029 0.000 1.090 47 L HN 0.308 nan 8.230 nan 0.000 0.489 48 I N -0.407 120.288 120.570 0.209 0.000 2.740 48 I HA 0.573 4.743 4.170 -0.000 0.000 0.303 48 I C -0.131 176.125 176.117 0.232 0.000 1.044 48 I CA -0.340 61.094 61.300 0.223 0.000 1.064 48 I CB 1.577 39.755 38.000 0.296 0.000 1.249 48 I HN 0.007 nan 8.210 nan 0.000 0.433 49 G N 0.970 109.873 108.800 0.172 0.000 2.659 49 G HA2 0.532 4.492 3.960 -0.000 0.000 0.296 49 G HA3 0.532 4.492 3.960 -0.000 0.000 0.296 49 G C 0.154 175.141 174.900 0.144 0.000 1.369 49 G CA -0.213 44.968 45.100 0.136 0.000 0.937 49 G HN 1.033 nan 8.290 nan 0.000 0.485 50 G N -0.026 108.874 108.800 0.167 0.000 2.305 50 G HA2 0.010 3.970 3.960 -0.000 0.000 0.287 50 G HA3 0.010 3.970 3.960 -0.000 0.000 0.287 50 G C 1.125 176.141 174.900 0.193 0.000 1.036 50 G CA 1.312 46.550 45.100 0.231 0.000 0.887 50 G HN 2.053 nan 8.290 nan 0.000 0.505 51 T N -1.523 113.151 114.554 0.200 0.000 12.209 51 T HA -0.399 3.951 4.350 -0.000 0.000 0.417 51 T C 1.539 176.358 174.700 0.198 0.000 1.458 51 T CA 2.616 64.835 62.100 0.199 0.000 2.409 51 T CB -1.204 67.742 68.868 0.130 0.000 2.842 51 T HN 1.788 nan 8.240 nan 0.000 0.841 52 N N 0.703 119.490 118.700 0.144 0.000 2.143 52 N HA 0.154 4.894 4.740 -0.000 0.000 0.229 52 N C -0.534 175.031 175.510 0.093 0.000 1.294 52 N CA -0.230 52.886 53.050 0.109 0.000 0.883 52 N CB 0.491 39.026 38.487 0.080 0.000 1.148 52 N HN 0.381 nan 8.380 nan 0.000 0.511 53 K N 1.264 121.725 120.400 0.102 0.000 2.248 53 K HA 0.251 4.571 4.320 -0.000 0.000 0.281 53 K C -0.054 176.596 176.600 0.084 0.000 1.054 53 K CA -0.519 55.816 56.287 0.081 0.000 0.903 53 K CB 1.996 34.538 32.500 0.071 0.000 1.077 53 K HN 0.072 nan 8.250 nan 0.000 0.474 54 R N 1.835 122.377 120.500 0.070 0.000 2.539 54 R HA 0.255 4.595 4.340 -0.000 0.000 0.275 54 R C -0.530 175.801 176.300 0.053 0.000 1.077 54 R CA -0.196 55.944 56.100 0.067 0.000 1.097 54 R CB 0.729 31.069 30.300 0.067 0.000 1.018 54 R HN 0.726 nan 8.270 nan 0.000 0.483 55 A N 5.536 128.383 122.820 0.045 0.000 2.322 55 A HA 0.397 4.717 4.320 -0.000 0.000 0.269 55 A C -2.129 175.470 177.584 0.024 0.000 1.094 55 A CA -1.630 50.427 52.037 0.034 0.000 0.807 55 A CB 0.198 19.218 19.000 0.034 0.000 1.047 55 A HN 0.644 nan 8.150 nan 0.000 0.487 56 P HA 0.162 nan 4.420 nan 0.000 0.264 56 P C 0.802 178.111 177.300 0.015 0.000 1.193 56 P CA 1.547 64.658 63.100 0.018 0.000 0.763 56 P CB 0.757 32.465 31.700 0.014 0.000 0.810 57 G N 1.595 110.406 108.800 0.019 0.000 2.195 57 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 57 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 57 G C -0.097 174.814 174.900 0.019 0.000 0.984 57 G CA -0.088 45.023 45.100 0.018 0.000 0.633 57 G HN 0.548 nan 8.290 nan 0.000 0.525 58 V N 3.704 123.629 119.914 0.018 0.000 2.406 58 V HA 0.466 4.586 4.120 -0.000 0.000 0.272 58 V C -0.962 175.196 176.094 0.108 0.000 1.043 58 V CA -1.404 60.904 62.300 0.014 0.000 0.915 58 V CB 1.294 33.086 31.823 -0.051 0.000 0.988 58 V HN 0.277 nan 8.190 nan 0.000 0.466 59 P HA 0.033 nan 4.420 nan 0.000 0.268 59 P C 0.573 178.008 177.300 0.224 0.000 1.208 59 P CA -0.036 63.184 63.100 0.200 0.000 0.777 59 P CB 0.931 32.764 31.700 0.223 0.000 0.875 60 A N 3.228 126.115 122.820 0.112 0.000 2.178 60 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 60 A C 2.071 179.672 177.584 0.028 0.000 1.157 60 A CA 0.839 52.920 52.037 0.073 0.000 0.689 60 A CB -0.785 18.234 19.000 0.032 0.000 0.787 60 A HN 0.522 nan 8.150 nan 0.000 0.465 61 R N -1.449 119.036 120.500 -0.024 0.000 2.193 61 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 61 R C -0.553 175.537 176.300 -0.352 0.000 1.110 61 R CA 0.440 56.405 56.100 -0.225 0.000 0.988 61 R CB -0.250 29.825 30.300 -0.374 0.000 0.871 61 R HN 0.513 nan 8.270 nan 0.000 0.458 62 F N 0.756 120.670 119.950 -0.060 0.000 2.404 62 F HA 0.213 4.740 4.527 -0.000 0.000 0.339 62 F C 0.565 176.313 175.800 -0.086 0.000 1.105 62 F CA -0.501 57.443 58.000 -0.093 0.000 1.087 62 F CB 1.589 40.550 39.000 -0.066 0.000 1.143 62 F HN -0.134 nan 8.300 nan 0.000 0.491 63 S N 0.962 116.684 115.700 0.037 0.000 2.556 63 S HA 0.897 5.367 4.470 -0.000 0.000 0.271 63 S C -0.699 173.869 174.600 -0.053 0.000 1.135 63 S CA -0.908 57.294 58.200 0.002 0.000 0.858 63 S CB 1.613 64.801 63.200 -0.019 0.000 1.114 63 S HN 0.915 nan 8.310 nan 0.000 0.468 64 G N 0.136 108.933 108.800 -0.007 0.000 2.511 64 G HA2 0.852 4.812 3.960 -0.000 0.000 0.318 64 G HA3 0.852 4.812 3.960 -0.000 0.000 0.318 64 G C -0.589 174.341 174.900 0.050 0.000 1.210 64 G CA -0.376 44.730 45.100 0.011 0.000 0.969 64 G HN 1.922 nan 8.290 nan 0.000 0.484 65 S N -1.068 114.683 115.700 0.085 0.000 2.683 65 S HA 0.465 4.935 4.470 -0.000 0.000 0.264 65 S C -1.754 172.905 174.600 0.097 0.000 1.066 65 S CA -0.870 57.375 58.200 0.076 0.000 0.846 65 S CB 0.465 63.687 63.200 0.038 0.000 1.114 65 S HN 0.679 nan 8.310 nan 0.000 0.476 66 L N 1.162 122.427 121.223 0.071 0.000 2.296 66 L HA 0.677 5.017 4.340 -0.000 0.000 0.286 66 L C -0.825 176.074 176.870 0.050 0.000 1.023 66 L CA -0.517 54.364 54.840 0.067 0.000 0.812 66 L CB 1.289 43.377 42.059 0.048 0.000 1.223 66 L HN 0.610 nan 8.230 nan 0.000 0.421 67 I N 3.052 123.654 120.570 0.054 0.000 2.439 67 I HA 0.530 4.700 4.170 -0.000 0.000 0.285 67 I C 0.890 177.030 176.117 0.038 0.000 1.021 67 I CA -0.335 60.988 61.300 0.038 0.000 1.091 67 I CB 1.481 39.503 38.000 0.036 0.000 1.242 67 I HN 0.829 nan 8.210 nan 0.000 0.439 68 G N 5.783 114.600 108.800 0.028 0.000 2.583 68 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.292 68 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.292 68 G C 0.084 175.000 174.900 0.026 0.000 1.203 68 G CA 0.626 45.740 45.100 0.024 0.000 0.987 68 G HN 0.672 nan 8.290 nan 0.000 0.554 69 D N 1.556 121.972 120.400 0.027 0.000 2.342 69 D HA 0.341 4.981 4.640 -0.000 0.000 0.221 69 D C 1.323 177.643 176.300 0.033 0.000 1.101 69 D CA 0.241 54.255 54.000 0.024 0.000 0.837 69 D CB 0.252 41.063 40.800 0.018 0.000 0.938 69 D HN 0.486 nan 8.370 nan 0.000 0.508 70 R N 0.334 120.863 120.500 0.049 0.000 2.902 70 R HA 0.820 5.160 4.340 -0.000 0.000 0.258 70 R C -0.602 175.759 176.300 0.102 0.000 1.071 70 R CA -1.084 55.059 56.100 0.072 0.000 1.024 70 R CB 1.457 31.809 30.300 0.087 0.000 1.184 70 R HN -0.062 nan 8.270 nan 0.000 0.492 71 A N 0.591 123.499 122.820 0.146 0.000 2.306 71 A HA 0.822 5.142 4.320 -0.000 0.000 0.330 71 A C -0.895 176.912 177.584 0.372 0.000 1.146 71 A CA -0.424 51.749 52.037 0.228 0.000 0.827 71 A CB 1.316 20.443 19.000 0.212 0.000 1.178 71 A HN 0.737 nan 8.150 nan 0.000 0.490 72 A N 0.572 123.612 122.820 0.367 0.000 2.539 72 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 72 A C -1.536 175.988 177.584 -0.099 0.000 1.073 72 A CA -0.428 51.752 52.037 0.238 0.000 0.700 72 A CB 1.331 20.381 19.000 0.082 0.000 1.296 72 A HN 1.700 nan 8.150 nan 0.000 0.405 73 L N 0.928 121.789 121.223 -0.604 0.000 2.325 73 L HA 0.745 5.084 4.340 -0.000 0.000 0.281 73 L C -0.526 176.056 176.870 -0.479 0.000 1.004 73 L CA 0.331 54.639 54.840 -0.888 0.000 0.823 73 L CB 1.998 43.011 42.059 -1.743 0.000 1.236 73 L HN 0.616 nan 8.230 nan 0.000 0.415 74 T N 6.638 121.008 114.554 -0.307 0.000 2.770 74 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 74 T C -0.256 174.286 174.700 -0.263 0.000 0.988 74 T CA -0.113 61.846 62.100 -0.234 0.000 0.957 74 T CB 0.531 69.307 68.868 -0.154 0.000 0.930 74 T HN 0.413 nan 8.240 nan 0.000 0.443 75 I N 4.117 124.496 120.570 -0.318 0.000 2.328 75 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 75 I C 0.868 176.785 176.117 -0.333 0.000 1.012 75 I CA -0.795 60.228 61.300 -0.461 0.000 1.195 75 I CB 1.396 39.077 38.000 -0.532 0.000 1.350 75 I HN 0.564 nan 8.210 nan 0.000 0.464 76 T N 1.801 116.170 114.554 -0.308 0.000 2.875 76 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 76 T C 0.791 175.368 174.700 -0.205 0.000 0.995 76 T CA -0.038 61.939 62.100 -0.205 0.000 1.060 76 T CB 1.607 70.385 68.868 -0.149 0.000 0.967 76 T HN 1.034 nan 8.240 nan 0.000 0.476 77 G N 1.870 110.581 108.800 -0.149 0.000 2.333 77 G HA2 0.134 4.094 3.960 -0.000 0.000 0.296 77 G HA3 0.134 4.094 3.960 -0.000 0.000 0.296 77 G C 0.359 175.170 174.900 -0.147 0.000 1.059 77 G CA -0.175 44.850 45.100 -0.126 0.000 1.050 77 G HN 1.594 nan 8.290 nan 0.000 0.508 78 A N 0.122 122.852 122.820 -0.149 0.000 2.565 78 A HA 0.485 4.805 4.320 -0.000 0.000 0.237 78 A C 0.697 178.226 177.584 -0.092 0.000 1.053 78 A CA 0.644 52.596 52.037 -0.141 0.000 0.755 78 A CB 0.319 19.252 19.000 -0.111 0.000 0.980 78 A HN 0.608 nan 8.150 nan 0.000 0.506 79 Q N 0.701 120.459 119.800 -0.070 0.000 2.359 79 Q HA 0.368 4.708 4.340 -0.000 0.000 0.275 79 Q C 1.438 177.426 176.000 -0.019 0.000 1.082 79 Q CA 0.184 55.964 55.803 -0.039 0.000 0.849 79 Q CB 1.108 29.832 28.738 -0.022 0.000 1.377 79 Q HN 0.928 nan 8.270 nan 0.000 0.452 80 T N -2.150 112.387 114.554 -0.030 0.000 2.803 80 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 80 T C 0.980 175.674 174.700 -0.010 0.000 1.052 80 T CA 1.814 63.892 62.100 -0.037 0.000 1.136 80 T CB -0.076 68.756 68.868 -0.059 0.000 0.864 80 T HN 0.709 nan 8.240 nan 0.000 0.467 81 E N 1.366 121.571 120.200 0.009 0.000 2.401 81 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 81 E C 1.160 177.812 176.600 0.088 0.000 1.023 81 E CA 0.972 57.392 56.400 0.033 0.000 0.859 81 E CB -0.285 29.440 29.700 0.042 0.000 0.780 81 E HN 0.480 nan 8.360 nan 0.000 0.523 82 D N 1.404 121.874 120.400 0.116 0.000 2.355 82 D HA -0.012 4.628 4.640 -0.000 0.000 0.218 82 D C -0.254 176.191 176.300 0.241 0.000 1.004 82 D CA 0.308 54.451 54.000 0.237 0.000 0.880 82 D CB -0.010 40.906 40.800 0.194 0.000 0.911 82 D HN 0.315 nan 8.370 nan 0.000 0.528 83 E N 0.787 121.055 120.200 0.113 0.000 2.406 83 E HA 0.360 4.710 4.350 -0.000 0.000 0.258 83 E C 0.015 176.638 176.600 0.037 0.000 1.043 83 E CA -0.057 56.393 56.400 0.083 0.000 0.929 83 E CB 0.713 30.416 29.700 0.005 0.000 0.969 83 E HN 0.123 nan 8.360 nan 0.000 0.462 84 A N 3.377 126.218 122.820 0.035 0.000 2.457 84 A HA 0.528 4.848 4.320 -0.000 0.000 0.305 84 A C -1.521 175.951 177.584 -0.186 0.000 1.110 84 A CA -0.825 51.120 52.037 -0.154 0.000 0.616 84 A CB 0.799 19.592 19.000 -0.345 0.000 1.371 84 A HN 0.435 nan 8.150 nan 0.000 0.525 85 I N 0.724 121.109 120.570 -0.308 0.000 2.378 85 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 85 I C -1.507 174.369 176.117 -0.400 0.000 0.992 85 I CA -0.341 60.811 61.300 -0.247 0.000 1.154 85 I CB 1.412 39.295 38.000 -0.194 0.000 1.315 85 I HN 0.550 nan 8.210 nan 0.000 0.448 86 Y N 5.872 126.132 120.300 -0.068 0.000 2.331 86 Y HA 0.471 5.021 4.550 -0.000 0.000 0.338 86 Y C -0.429 175.492 175.900 0.035 0.000 0.976 86 Y CA -0.506 57.662 58.100 0.113 0.000 1.137 86 Y CB 0.968 39.572 38.460 0.239 0.000 1.172 86 Y HN 0.303 nan 8.280 nan 0.000 0.478 87 F N 2.768 122.951 119.950 0.389 0.000 2.450 87 F HA 0.585 5.112 4.527 -0.000 0.000 0.332 87 F C 0.247 176.157 175.800 0.183 0.000 1.093 87 F CA -1.041 57.107 58.000 0.246 0.000 1.003 87 F CB 1.140 40.200 39.000 0.101 0.000 1.151 87 F HN 0.567 nan 8.300 nan 0.000 0.474 88 c N 1.536 120.200 118.600 0.106 0.000 2.529 88 c HA 1.009 5.579 4.570 -0.000 0.000 0.329 88 c C -0.514 173.523 174.090 -0.087 0.000 1.194 88 c CA -0.710 55.331 56.329 -0.480 0.000 1.779 88 c CB 0.640 42.380 42.510 -1.283 0.000 2.322 88 c HN 1.104 nan 8.230 nan 0.000 0.500 89 A N 2.802 125.487 122.820 -0.224 0.000 2.486 89 A HA 0.849 5.169 4.320 -0.000 0.000 0.300 89 A C -1.283 176.181 177.584 -0.200 0.000 1.048 89 A CA -0.570 51.332 52.037 -0.226 0.000 0.696 89 A CB 1.021 19.739 19.000 -0.471 0.000 1.278 89 A HN 1.045 nan 8.150 nan 0.000 0.405 90 L N 1.516 122.639 121.223 -0.167 0.000 2.362 90 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 90 L C -0.634 176.217 176.870 -0.032 0.000 1.002 90 L CA -0.521 54.271 54.840 -0.081 0.000 0.818 90 L CB 2.016 44.017 42.059 -0.096 0.000 1.298 90 L HN 0.863 nan 8.230 nan 0.000 0.420 91 W N 3.905 125.125 121.300 -0.133 0.000 2.332 91 W HA 0.203 4.863 4.660 0.000 0.000 0.306 91 W C -0.416 176.022 176.519 -0.136 0.000 1.149 91 W CA -0.300 56.972 57.345 -0.122 0.000 1.271 91 W CB 1.331 30.814 29.460 0.039 0.000 1.243 91 W HN 0.518 nan 8.180 nan 0.000 0.459 92 N N 4.359 122.569 118.700 -0.817 0.000 3.194 92 N HA 0.101 4.841 4.740 -0.000 0.000 0.271 92 N C 0.525 175.643 175.510 -0.654 0.000 1.308 92 N CA 0.463 53.132 53.050 -0.635 0.000 1.042 92 N CB 0.554 38.670 38.487 -0.619 0.000 1.310 92 N HN 0.581 nan 8.380 nan 0.000 0.502 93 S N 1.745 117.089 115.700 -0.593 0.000 1.728 93 S HA -0.292 4.178 4.470 -0.000 0.000 0.226 93 S C 0.704 175.102 174.600 -0.336 0.000 0.868 93 S CA 2.115 60.140 58.200 -0.292 0.000 1.531 93 S CB -1.043 62.090 63.200 -0.111 0.000 2.005 93 S HN 0.875 nan 8.310 nan 0.000 0.534 94 N N 1.009 119.422 118.700 -0.478 0.000 2.232 94 N HA 0.205 4.945 4.740 -0.000 0.000 0.240 94 N C -0.369 174.892 175.510 -0.414 0.000 1.307 94 N CA 0.516 53.404 53.050 -0.271 0.000 0.859 94 N CB -0.074 38.383 38.487 -0.050 0.000 1.260 94 N HN 0.924 nan 8.380 nan 0.000 0.501 95 H N -2.637 115.658 119.070 -1.291 0.000 3.037 95 H HA 0.574 5.130 4.556 -0.000 0.000 0.336 95 H C -1.905 172.964 175.328 -0.765 0.000 1.323 95 H CA -1.149 54.448 56.048 -0.752 0.000 1.159 95 H CB 0.924 30.481 29.762 -0.341 0.000 1.882 95 H HN -0.029 nan 8.280 nan 0.000 0.535 96 L N 2.262 123.352 121.223 -0.221 0.000 2.309 96 L HA 0.628 4.968 4.340 -0.000 0.000 0.282 96 L C -1.238 175.441 176.870 -0.318 0.000 1.036 96 L CA -0.628 54.125 54.840 -0.144 0.000 0.806 96 L CB 1.616 43.684 42.059 0.015 0.000 1.220 96 L HN 0.640 nan 8.230 nan 0.000 0.429 97 V N 5.213 124.913 119.914 -0.356 0.000 2.531 97 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 97 V C -0.391 175.565 176.094 -0.230 0.000 1.034 97 V CA -0.530 61.622 62.300 -0.248 0.000 0.865 97 V CB 1.407 33.117 31.823 -0.188 0.000 0.995 97 V HN 0.496 nan 8.190 nan 0.000 0.424 98 F N 2.243 122.171 119.950 -0.036 0.000 2.370 98 F HA 0.699 5.226 4.527 -0.000 0.000 0.324 98 F C 1.190 177.009 175.800 0.032 0.000 1.116 98 F CA 0.209 58.202 58.000 -0.012 0.000 1.123 98 F CB 1.122 40.101 39.000 -0.035 0.000 1.238 98 F HN 0.580 nan 8.300 nan 0.000 0.536 99 G N 0.035 109.033 108.800 0.330 0.000 2.537 99 G HA2 0.414 4.373 3.960 -0.000 0.000 0.297 99 G HA3 0.414 4.373 3.960 -0.000 0.000 0.297 99 G C 0.889 175.979 174.900 0.316 0.000 1.310 99 G CA -0.328 44.903 45.100 0.217 0.000 1.027 99 G HN 0.876 nan 8.290 nan 0.000 0.505 100 G N -1.627 107.302 108.800 0.215 0.000 2.813 100 G HA2 0.471 4.431 3.960 -0.000 0.000 0.209 100 G HA3 0.471 4.431 3.960 -0.000 0.000 0.209 100 G C 0.978 175.964 174.900 0.144 0.000 1.150 100 G CA 0.970 46.203 45.100 0.223 0.000 0.785 100 G HN 1.952 nan 8.290 nan 0.000 0.535 101 G N -1.497 107.288 108.800 -0.025 0.000 2.705 101 G HA2 0.085 4.045 3.960 -0.000 0.000 0.686 101 G HA3 0.085 4.045 3.960 -0.000 0.000 0.686 101 G C -0.525 174.244 174.900 -0.219 0.000 1.285 101 G CA -0.336 44.431 45.100 -0.556 0.000 0.800 101 G HN 0.598 nan 8.290 nan 0.000 0.611 102 T N 1.748 116.229 114.554 -0.122 0.000 2.812 102 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 102 T C 0.288 175.023 174.700 0.058 0.000 0.990 102 T CA -0.578 61.541 62.100 0.032 0.000 0.960 102 T CB 1.611 70.564 68.868 0.141 0.000 0.948 102 T HN 0.718 nan 8.240 nan 0.000 0.438 103 K N 3.565 123.993 120.400 0.048 0.000 2.285 103 K HA 0.406 4.726 4.320 -0.000 0.000 0.286 103 K C -0.725 175.952 176.600 0.129 0.000 1.072 103 K CA -0.714 55.617 56.287 0.075 0.000 0.913 103 K CB 0.317 32.854 32.500 0.060 0.000 1.067 103 K HN 0.332 nan 8.250 nan 0.000 0.479 104 L N 4.422 125.761 121.223 0.194 0.000 2.264 104 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 104 L C -0.653 176.311 176.870 0.157 0.000 1.044 104 L CA 0.156 55.108 54.840 0.187 0.000 0.807 104 L CB 1.218 43.440 42.059 0.272 0.000 1.192 104 L HN 0.701 nan 8.230 nan 0.000 0.425 105 E N 5.238 125.519 120.200 0.136 0.000 2.166 105 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 105 E C -1.253 175.413 176.600 0.109 0.000 0.941 105 E CA -0.831 55.660 56.400 0.151 0.000 0.784 105 E CB 1.164 30.994 29.700 0.217 0.000 1.115 105 E HN 0.514 nan 8.360 nan 0.000 0.399 106 I N 4.645 125.253 120.570 0.065 0.000 2.312 106 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 106 I C 0.378 176.464 176.117 -0.052 0.000 1.008 106 I CA -0.572 60.730 61.300 0.003 0.000 1.226 106 I CB 0.957 38.938 38.000 -0.032 0.000 1.371 106 I HN 0.558 nan 8.210 nan 0.000 0.468 107 K N 7.940 128.321 120.400 -0.031 0.000 2.382 107 K HA 0.339 4.659 4.320 -0.000 0.000 0.275 107 K C -0.167 176.260 176.600 -0.288 0.000 1.009 107 K CA -0.134 56.093 56.287 -0.100 0.000 0.970 107 K CB 0.892 33.420 32.500 0.047 0.000 0.934 107 K HN 0.805 nan 8.250 nan 0.000 0.479 108 R N 0.430 120.566 120.500 -0.607 0.000 2.817 108 R HA 0.320 4.660 4.340 -0.000 0.000 0.268 108 R C -1.054 175.054 176.300 -0.321 0.000 1.027 108 R CA -0.926 54.902 56.100 -0.454 0.000 0.928 108 R CB 0.515 30.499 30.300 -0.527 0.000 1.228 108 R HN 0.626 nan 8.270 nan 0.000 0.469 109 T N -0.625 113.850 114.554 -0.132 0.000 2.932 109 T HA 0.188 4.538 4.350 -0.000 0.000 0.312 109 T C 0.753 175.517 174.700 0.105 0.000 1.071 109 T CA -0.774 61.328 62.100 0.004 0.000 1.128 109 T CB 0.521 69.393 68.868 0.007 0.000 0.984 109 T HN 0.377 nan 8.240 nan 0.000 0.549 110 V N 1.609 121.643 119.914 0.200 0.000 2.644 110 V HA 0.384 4.503 4.120 -0.000 0.000 0.305 110 V C 0.780 177.010 176.094 0.227 0.000 1.053 110 V CA 0.075 62.554 62.300 0.299 0.000 1.186 110 V CB -0.844 31.119 31.823 0.233 0.000 0.895 110 V HN 1.258 nan 8.190 nan 0.000 0.490 111 A N 4.415 127.402 122.820 0.277 0.000 2.457 111 A HA 0.800 5.120 4.320 -0.000 0.000 0.283 111 A C 0.109 177.736 177.584 0.072 0.000 1.166 111 A CA -0.102 52.032 52.037 0.161 0.000 0.740 111 A CB 0.937 20.030 19.000 0.155 0.000 1.181 111 A HN 1.480 nan 8.150 nan 0.000 0.446 112 A N 4.465 127.280 122.820 -0.008 0.000 2.445 112 A HA 0.655 4.975 4.320 -0.000 0.000 0.242 112 A C -2.097 175.420 177.584 -0.112 0.000 1.075 112 A CA -0.955 50.981 52.037 -0.168 0.000 0.777 112 A CB -0.287 18.672 19.000 -0.067 0.000 1.013 112 A HN 0.602 nan 8.150 nan 0.000 0.493 113 P HA 0.232 nan 4.420 nan 0.000 0.277 113 P C -0.572 176.704 177.300 -0.039 0.000 1.240 113 P CA -0.299 62.778 63.100 -0.038 0.000 0.798 113 P CB 1.129 32.662 31.700 -0.277 0.000 0.979 114 S N 0.651 116.385 115.700 0.057 0.000 2.438 114 S HA 0.338 4.808 4.470 -0.000 0.000 0.293 114 S C 0.074 174.613 174.600 -0.101 0.000 1.141 114 S CA -0.545 57.633 58.200 -0.036 0.000 1.080 114 S CB 0.332 63.626 63.200 0.156 0.000 0.978 114 S HN 0.170 nan 8.310 nan 0.000 0.479 115 V N 4.715 124.416 119.914 -0.354 0.000 2.532 115 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 115 V C -0.811 174.921 176.094 -0.603 0.000 1.041 115 V CA -0.549 61.578 62.300 -0.288 0.000 0.926 115 V CB 0.687 32.377 31.823 -0.223 0.000 0.992 115 V HN 0.742 nan 8.190 nan 0.000 0.457 116 F N 3.804 123.701 119.950 -0.089 0.000 2.569 116 F HA 0.653 5.179 4.527 -0.000 0.000 0.312 116 F C -0.326 175.337 175.800 -0.229 0.000 1.109 116 F CA -0.582 57.295 58.000 -0.204 0.000 0.919 116 F CB 1.941 40.793 39.000 -0.246 0.000 1.211 116 F HN 0.352 nan 8.300 nan 0.000 0.446 117 I N 2.839 123.318 120.570 -0.152 0.000 2.465 117 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 117 I C -1.780 174.191 176.117 -0.243 0.000 1.014 117 I CA -0.661 60.618 61.300 -0.035 0.000 1.093 117 I CB 1.194 39.273 38.000 0.131 0.000 1.267 117 I HN 0.456 nan 8.210 nan 0.000 0.431 118 F N 8.595 128.611 119.950 0.110 0.000 2.427 118 F HA 0.531 5.058 4.527 -0.000 0.000 0.348 118 F C -2.090 173.624 175.800 -0.144 0.000 1.125 118 F CA -2.108 55.872 58.000 -0.032 0.000 0.989 118 F CB 1.333 40.334 39.000 0.002 0.000 1.165 118 F HN 0.284 nan 8.300 nan 0.000 0.442 119 P HA 0.174 nan 4.420 nan 0.000 0.274 119 P C -2.653 174.537 177.300 -0.182 0.000 1.246 119 P CA -1.447 61.358 63.100 -0.492 0.000 0.795 119 P CB 0.376 31.475 31.700 -1.001 0.000 1.006 120 P HA 0.023 nan 4.420 nan 0.000 0.271 120 P C 0.074 177.296 177.300 -0.131 0.000 1.218 120 P CA 0.108 63.075 63.100 -0.222 0.000 0.780 120 P CB 0.338 31.776 31.700 -0.436 0.000 0.901 121 S N 0.897 116.539 115.700 -0.097 0.000 2.603 121 S HA 0.116 4.586 4.470 -0.000 0.000 0.268 121 S C 0.916 175.494 174.600 -0.037 0.000 1.317 121 S CA -0.539 57.629 58.200 -0.054 0.000 1.012 121 S CB 0.537 63.706 63.200 -0.052 0.000 0.926 121 S HN 0.396 nan 8.310 nan 0.000 0.539 122 D N 1.375 121.771 120.400 -0.007 0.000 2.117 122 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 122 D C 2.085 178.385 176.300 -0.000 0.000 0.987 122 D CA 1.503 55.510 54.000 0.012 0.000 0.829 122 D CB -0.167 40.646 40.800 0.023 0.000 0.961 122 D HN 0.866 nan 8.370 nan 0.000 0.460 123 E N 1.234 121.428 120.200 -0.011 0.000 2.110 123 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 123 E C 1.989 178.576 176.600 -0.022 0.000 0.988 123 E CA 0.814 57.206 56.400 -0.014 0.000 0.804 123 E CB -0.616 29.073 29.700 -0.018 0.000 0.745 123 E HN 0.390 nan 8.360 nan 0.000 0.458 124 Q N 0.889 120.666 119.800 -0.038 0.000 2.167 124 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 124 Q C 2.460 178.433 176.000 -0.045 0.000 0.970 124 Q CA 0.724 56.496 55.803 -0.051 0.000 0.855 124 Q CB -0.034 28.656 28.738 -0.080 0.000 0.911 124 Q HN 0.339 nan 8.270 nan 0.000 0.438 125 L N 0.548 121.750 121.223 -0.035 0.000 2.131 125 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 125 L C 2.324 179.200 176.870 0.011 0.000 1.092 125 L CA 1.300 56.136 54.840 -0.007 0.000 0.759 125 L CB -0.267 41.812 42.059 0.034 0.000 0.903 125 L HN 0.119 nan 8.230 nan 0.000 0.435 126 K N -0.185 120.219 120.400 0.007 0.000 2.152 126 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 126 K C 1.973 178.575 176.600 0.004 0.000 1.048 126 K CA 1.546 57.839 56.287 0.009 0.000 0.933 126 K CB -0.233 32.271 32.500 0.006 0.000 0.721 126 K HN 0.238 nan 8.250 nan 0.000 0.447 127 S N -0.134 115.563 115.700 -0.005 0.000 2.603 127 S HA 0.045 4.515 4.470 -0.000 0.000 0.229 127 S C 1.432 176.029 174.600 -0.005 0.000 0.972 127 S CA 0.654 58.849 58.200 -0.008 0.000 0.935 127 S CB 0.146 63.335 63.200 -0.018 0.000 0.769 127 S HN 0.610 nan 8.310 nan 0.000 0.536 128 G N 0.923 109.725 108.800 0.002 0.000 2.199 128 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 128 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 128 G C 0.156 175.058 174.900 0.004 0.000 0.982 128 G CA 0.346 45.452 45.100 0.010 0.000 0.632 128 G HN 0.549 nan 8.290 nan 0.000 0.529 129 T N 0.044 114.587 114.554 -0.018 0.000 2.912 129 T HA 0.811 5.161 4.350 -0.000 0.000 0.288 129 T C -0.184 174.463 174.700 -0.088 0.000 1.030 129 T CA 0.239 62.314 62.100 -0.041 0.000 1.020 129 T CB 2.218 71.058 68.868 -0.047 0.000 1.056 129 T HN 1.537 nan 8.240 nan 0.000 0.480 130 A N 1.422 124.159 122.820 -0.138 0.000 2.353 130 A HA 0.706 5.026 4.320 -0.000 0.000 0.299 130 A C -0.351 177.062 177.584 -0.285 0.000 1.089 130 A CA -0.709 51.154 52.037 -0.290 0.000 0.736 130 A CB 1.142 19.839 19.000 -0.506 0.000 1.195 130 A HN 0.623 nan 8.150 nan 0.000 0.447 131 S N 1.173 116.717 115.700 -0.260 0.000 2.456 131 S HA 0.539 5.009 4.470 -0.000 0.000 0.316 131 S C -0.290 174.186 174.600 -0.207 0.000 1.089 131 S CA -0.433 57.640 58.200 -0.212 0.000 1.101 131 S CB 1.247 64.365 63.200 -0.137 0.000 0.995 131 S HN 0.617 nan 8.310 nan 0.000 0.468 132 V N 4.396 124.173 119.914 -0.229 0.000 2.370 132 V HA 0.460 4.580 4.120 -0.000 0.000 0.283 132 V C -0.159 175.998 176.094 0.106 0.000 1.023 132 V CA -0.678 61.574 62.300 -0.080 0.000 0.857 132 V CB 1.351 33.080 31.823 -0.157 0.000 0.985 132 V HN 0.635 nan 8.190 nan 0.000 0.443 133 V N 3.885 123.996 119.914 0.328 0.000 2.483 133 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 133 V C -0.099 176.362 176.094 0.612 0.000 1.035 133 V CA -0.478 62.089 62.300 0.445 0.000 0.896 133 V CB 1.754 33.744 31.823 0.278 0.000 0.986 133 V HN 1.006 nan 8.190 nan 0.000 0.447 134 c N 6.891 125.823 118.600 0.554 0.000 2.369 134 c HA 0.776 5.346 4.570 -0.000 0.000 0.322 134 c C -0.702 173.548 174.090 0.266 0.000 1.258 134 c CA -0.575 55.924 56.329 0.283 0.000 1.487 134 c CB 0.491 42.931 42.510 -0.117 0.000 2.165 134 c HN 0.830 nan 8.230 nan 0.000 0.483 135 L N 7.037 128.437 121.223 0.297 0.000 2.305 135 L HA 0.753 5.093 4.340 -0.000 0.000 0.284 135 L C -1.199 175.843 176.870 0.286 0.000 1.013 135 L CA -0.197 54.833 54.840 0.316 0.000 0.819 135 L CB 1.275 43.582 42.059 0.413 0.000 1.227 135 L HN 0.582 nan 8.230 nan 0.000 0.417 136 L N 5.730 127.085 121.223 0.220 0.000 2.280 136 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 136 L C 0.107 177.200 176.870 0.372 0.000 1.023 136 L CA 0.136 55.075 54.840 0.164 0.000 0.819 136 L CB 1.032 43.034 42.059 -0.094 0.000 1.212 136 L HN 0.648 nan 8.230 nan 0.000 0.420 137 N N 2.563 121.491 118.700 0.380 0.000 2.399 137 N HA 0.245 4.985 4.740 -0.000 0.000 0.295 137 N C -0.650 175.072 175.510 0.354 0.000 1.048 137 N CA -0.650 52.619 53.050 0.366 0.000 0.886 137 N CB 0.833 39.517 38.487 0.329 0.000 1.185 137 N HN 0.659 nan 8.380 nan 0.000 0.487 138 N N 1.761 120.599 118.700 0.231 0.000 2.637 138 N HA -0.244 4.496 4.740 -0.000 0.000 0.287 138 N C -1.309 174.303 175.510 0.170 0.000 1.130 138 N CA 0.753 53.866 53.050 0.105 0.000 0.764 138 N CB -1.138 37.395 38.487 0.076 0.000 0.935 138 N HN 0.348 nan 8.380 nan 0.000 0.558 139 F N -0.991 119.024 119.950 0.109 0.000 2.654 139 F HA 0.882 5.409 4.527 -0.000 0.000 0.334 139 F C -0.442 175.536 175.800 0.298 0.000 1.078 139 F CA -1.559 56.483 58.000 0.070 0.000 0.986 139 F CB 1.294 40.212 39.000 -0.137 0.000 1.362 139 F HN 0.075 nan 8.300 nan 0.000 0.498 140 Y N 1.268 121.793 120.300 0.375 0.000 2.465 140 Y HA 0.442 4.992 4.550 -0.000 0.000 0.323 140 Y C -3.024 173.181 175.900 0.508 0.000 1.191 140 Y CA -2.173 56.171 58.100 0.406 0.000 1.082 140 Y CB 1.958 40.525 38.460 0.177 0.000 1.334 140 Y HN 0.554 nan 8.280 nan 0.000 0.449 141 P HA 0.110 nan 4.420 nan 0.000 0.280 141 P C 0.087 177.313 177.300 -0.123 0.000 1.278 141 P CA 0.137 62.696 63.100 -0.902 0.000 0.787 141 P CB 1.038 32.387 31.700 -0.584 0.000 1.163 142 R N -0.604 119.707 120.500 -0.315 0.000 2.153 142 R HA -0.054 4.286 4.340 -0.000 0.000 0.218 142 R C 0.164 176.467 176.300 0.004 0.000 1.072 142 R CA 0.675 56.564 56.100 -0.351 0.000 0.990 142 R CB -0.276 29.405 30.300 -1.033 0.000 0.889 142 R HN 0.458 nan 8.270 nan 0.000 0.452 143 E N 0.656 120.788 120.200 -0.113 0.000 2.491 143 E HA 0.109 4.459 4.350 -0.000 0.000 0.250 143 E C -1.060 175.473 176.600 -0.112 0.000 1.061 143 E CA 0.470 56.803 56.400 -0.112 0.000 0.942 143 E CB 1.118 30.722 29.700 -0.160 0.000 0.957 143 E HN 0.311 nan 8.360 nan 0.000 0.480 144 A N 3.891 126.676 122.820 -0.058 0.000 2.459 144 A HA 0.493 4.813 4.320 -0.000 0.000 0.296 144 A C -0.919 176.610 177.584 -0.092 0.000 1.039 144 A CA -0.923 51.054 52.037 -0.100 0.000 0.698 144 A CB 1.239 20.096 19.000 -0.237 0.000 1.261 144 A HN 0.407 nan 8.150 nan 0.000 0.405 145 K N 2.414 122.758 120.400 -0.093 0.000 2.265 145 K HA 0.631 4.951 4.320 -0.000 0.000 0.267 145 K C -1.504 175.041 176.600 -0.092 0.000 0.994 145 K CA -0.350 55.894 56.287 -0.072 0.000 0.860 145 K CB 1.320 33.785 32.500 -0.059 0.000 1.099 145 K HN 0.428 nan 8.250 nan 0.000 0.448 146 V N 5.070 124.936 119.914 -0.081 0.000 2.357 146 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 146 V C -0.594 175.431 176.094 -0.114 0.000 1.018 146 V CA -0.715 61.503 62.300 -0.137 0.000 0.841 146 V CB 1.370 33.112 31.823 -0.135 0.000 0.991 146 V HN 0.817 nan 8.190 nan 0.000 0.437 147 Q N 3.217 122.921 119.800 -0.160 0.000 2.333 147 Q HA 0.444 4.784 4.340 -0.000 0.000 0.267 147 Q C -1.488 174.436 176.000 -0.127 0.000 1.012 147 Q CA -0.498 55.263 55.803 -0.070 0.000 0.824 147 Q CB 2.581 31.300 28.738 -0.032 0.000 1.290 147 Q HN 0.709 nan 8.270 nan 0.000 0.449 148 W N 2.121 123.434 121.300 0.021 0.000 2.438 148 W HA 0.423 5.083 4.660 -0.000 0.000 0.324 148 W C -0.148 176.379 176.519 0.013 0.000 1.119 148 W CA -0.379 56.988 57.345 0.036 0.000 1.221 148 W CB 1.144 30.639 29.460 0.059 0.000 1.253 148 W HN 0.228 nan 8.180 nan 0.000 0.555 149 K N 2.350 122.904 120.400 0.256 0.000 2.541 149 K HA 0.481 4.801 4.320 -0.000 0.000 0.250 149 K C -1.479 175.155 176.600 0.057 0.000 0.950 149 K CA -0.900 55.449 56.287 0.102 0.000 0.805 149 K CB 2.236 34.749 32.500 0.021 0.000 1.166 149 K HN 0.130 nan 8.250 nan 0.000 0.430 150 V N 3.534 123.416 119.914 -0.052 0.000 2.311 150 V HA 0.114 4.234 4.120 -0.000 0.000 0.275 150 V C -0.147 175.739 176.094 -0.347 0.000 1.022 150 V CA -0.553 61.584 62.300 -0.271 0.000 0.830 150 V CB 0.856 32.498 31.823 -0.300 0.000 1.012 150 V HN 0.876 nan 8.190 nan 0.000 0.452 151 D N 4.393 124.606 120.400 -0.313 0.000 2.699 151 D HA -0.198 4.442 4.640 -0.000 0.000 0.239 151 D C 0.792 177.017 176.300 -0.124 0.000 1.136 151 D CA 1.015 54.900 54.000 -0.191 0.000 0.668 151 D CB -0.821 39.913 40.800 -0.109 0.000 1.060 151 D HN 0.893 nan 8.370 nan 0.000 0.429 152 N N -2.237 116.400 118.700 -0.104 0.000 2.753 152 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 152 N C -0.242 175.235 175.510 -0.055 0.000 1.097 152 N CA 1.347 54.359 53.050 -0.064 0.000 0.786 152 N CB -0.763 37.693 38.487 -0.051 0.000 1.137 152 N HN 0.593 nan 8.380 nan 0.000 0.566 153 A N 0.403 123.177 122.820 -0.076 0.000 2.273 153 A HA 0.539 4.859 4.320 -0.000 0.000 0.320 153 A C 0.314 177.883 177.584 -0.025 0.000 1.358 153 A CA -0.472 51.530 52.037 -0.059 0.000 0.910 153 A CB 0.423 19.361 19.000 -0.102 0.000 1.159 153 A HN 0.299 nan 8.150 nan 0.000 0.526 154 L N 3.162 124.385 121.223 0.000 0.000 2.615 154 L HA -0.004 4.336 4.340 -0.000 0.000 0.271 154 L C 0.392 177.290 176.870 0.045 0.000 1.183 154 L CA -0.118 54.742 54.840 0.033 0.000 0.933 154 L CB 0.381 42.454 42.059 0.024 0.000 1.199 154 L HN 0.701 nan 8.230 nan 0.000 0.487 155 Q N 2.555 122.409 119.800 0.089 0.000 2.407 155 Q HA 0.414 4.754 4.340 -0.000 0.000 0.214 155 Q C -0.386 175.661 176.000 0.079 0.000 1.043 155 Q CA -0.134 55.717 55.803 0.079 0.000 0.983 155 Q CB 1.592 30.393 28.738 0.104 0.000 1.211 155 Q HN 0.592 nan 8.270 nan 0.000 0.564 156 S N -2.108 113.623 115.700 0.053 0.000 2.579 156 S HA 0.458 4.928 4.470 -0.000 0.000 0.290 156 S C -0.004 174.613 174.600 0.029 0.000 1.123 156 S CA 0.406 58.635 58.200 0.048 0.000 0.894 156 S CB 0.717 63.940 63.200 0.039 0.000 1.095 156 S HN 0.896 nan 8.310 nan 0.000 0.450 157 G N 3.389 112.207 108.800 0.030 0.000 2.184 157 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 157 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 157 G C 0.135 175.035 174.900 -0.000 0.000 0.975 157 G CA 0.655 45.765 45.100 0.017 0.000 0.642 157 G HN 1.231 nan 8.290 nan 0.000 0.536 158 N N -0.320 118.370 118.700 -0.017 0.000 2.351 158 N HA 0.347 5.087 4.740 -0.000 0.000 0.254 158 N C -0.033 175.411 175.510 -0.111 0.000 1.241 158 N CA 0.607 53.623 53.050 -0.056 0.000 0.883 158 N CB 0.371 38.819 38.487 -0.065 0.000 1.202 158 N HN 1.003 nan 8.380 nan 0.000 0.512 159 S N -0.745 114.920 115.700 -0.059 0.000 2.536 159 S HA 0.530 5.000 4.470 -0.000 0.000 0.271 159 S C -1.170 173.451 174.600 0.035 0.000 1.134 159 S CA -0.734 57.433 58.200 -0.056 0.000 0.897 159 S CB 2.319 65.499 63.200 -0.033 0.000 1.094 159 S HN 0.158 nan 8.310 nan 0.000 0.473 160 Q N 1.253 121.081 119.800 0.047 0.000 2.377 160 Q HA 0.567 4.907 4.340 -0.000 0.000 0.271 160 Q C -0.982 175.082 176.000 0.106 0.000 1.077 160 Q CA -0.828 55.014 55.803 0.065 0.000 0.820 160 Q CB 2.485 31.245 28.738 0.037 0.000 1.347 160 Q HN 0.860 nan 8.270 nan 0.000 0.444 161 E N 0.137 120.400 120.200 0.105 0.000 2.336 161 E HA 0.744 5.094 4.350 -0.000 0.000 0.267 161 E C -1.138 175.520 176.600 0.097 0.000 0.906 161 E CA -0.934 55.539 56.400 0.122 0.000 0.781 161 E CB 2.252 32.032 29.700 0.133 0.000 1.261 161 E HN 0.280 nan 8.360 nan 0.000 0.436 162 S N 0.585 116.349 115.700 0.106 0.000 2.541 162 S HA 0.512 4.982 4.470 -0.000 0.000 0.280 162 S C -1.660 173.007 174.600 0.113 0.000 1.112 162 S CA -0.705 57.550 58.200 0.092 0.000 0.925 162 S CB 1.906 65.152 63.200 0.077 0.000 1.067 162 S HN 0.444 nan 8.310 nan 0.000 0.479 163 V N 4.153 124.128 119.914 0.103 0.000 2.789 163 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 163 V C 0.186 176.346 176.094 0.109 0.000 1.073 163 V CA -0.274 62.102 62.300 0.126 0.000 0.921 163 V CB 2.026 33.914 31.823 0.110 0.000 1.009 163 V HN 1.095 nan 8.190 nan 0.000 0.426 164 T N 2.955 117.581 114.554 0.120 0.000 2.788 164 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 164 T C -0.020 174.754 174.700 0.124 0.000 0.984 164 T CA -0.579 61.572 62.100 0.085 0.000 0.972 164 T CB 0.937 69.834 68.868 0.048 0.000 1.039 164 T HN 0.685 nan 8.240 nan 0.000 0.530 165 E N 0.719 120.953 120.200 0.057 0.000 2.374 165 E HA 0.105 4.455 4.350 -0.000 0.000 0.260 165 E C 0.135 176.711 176.600 -0.041 0.000 1.101 165 E CA -0.364 56.069 56.400 0.054 0.000 0.907 165 E CB 0.564 30.258 29.700 -0.010 0.000 1.014 165 E HN 0.752 nan 8.360 nan 0.000 0.427 166 Q N 1.659 121.377 119.800 -0.137 0.000 2.262 166 Q HA -0.109 4.231 4.340 -0.000 0.000 0.298 166 Q C -0.624 175.219 176.000 -0.261 0.000 1.083 166 Q CA 0.210 55.728 55.803 -0.474 0.000 0.962 166 Q CB 0.271 28.736 28.738 -0.455 0.000 1.104 166 Q HN 0.308 nan 8.270 nan 0.000 0.376 167 D N 2.098 122.341 120.400 -0.260 0.000 2.458 167 D HA -0.063 4.577 4.640 -0.000 0.000 0.243 167 D C 0.759 176.976 176.300 -0.139 0.000 1.146 167 D CA 0.464 54.369 54.000 -0.159 0.000 0.877 167 D CB 0.924 41.642 40.800 -0.136 0.000 1.176 167 D HN 0.566 nan 8.370 nan 0.000 0.461 168 S N 2.876 118.516 115.700 -0.100 0.000 2.399 168 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 168 S C 1.484 176.042 174.600 -0.071 0.000 1.022 168 S CA 1.141 59.295 58.200 -0.077 0.000 0.983 168 S CB 0.019 63.184 63.200 -0.059 0.000 0.803 168 S HN 0.431 nan 8.310 nan 0.000 0.480 169 K N 0.702 121.059 120.400 -0.071 0.000 1.997 169 K HA -0.046 4.274 4.320 -0.000 0.000 0.212 169 K C 1.555 178.110 176.600 -0.075 0.000 1.033 169 K CA 1.561 57.812 56.287 -0.061 0.000 0.950 169 K CB -0.356 32.113 32.500 -0.051 0.000 0.751 169 K HN 0.454 nan 8.250 nan 0.000 0.444 170 D N -0.292 120.059 120.400 -0.082 0.000 2.349 170 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 170 D C -0.137 176.081 176.300 -0.137 0.000 1.029 170 D CA 0.169 54.114 54.000 -0.091 0.000 0.879 170 D CB 0.267 41.028 40.800 -0.065 0.000 0.906 170 D HN 0.029 nan 8.370 nan 0.000 0.528 171 S N -1.196 114.405 115.700 -0.166 0.000 3.476 171 S HA -0.198 4.272 4.470 -0.000 0.000 0.309 171 S C 0.586 175.011 174.600 -0.292 0.000 1.222 171 S CA 1.063 59.122 58.200 -0.235 0.000 0.922 171 S CB -2.609 60.438 63.200 -0.254 0.000 1.023 171 S HN 0.838 nan 8.310 nan 0.000 0.591 172 T N -1.528 112.870 114.554 -0.261 0.000 2.923 172 T HA 0.770 5.120 4.350 -0.000 0.000 0.281 172 T C -0.321 174.088 174.700 -0.486 0.000 0.995 172 T CA -0.664 61.276 62.100 -0.266 0.000 0.985 172 T CB 1.031 69.828 68.868 -0.119 0.000 1.114 172 T HN 0.156 nan 8.240 nan 0.000 0.548 173 Y N -0.828 119.222 120.300 -0.417 0.000 2.549 173 Y HA 0.664 5.214 4.550 -0.000 0.000 0.339 173 Y C 0.382 175.906 175.900 -0.627 0.000 1.053 173 Y CA -0.948 56.830 58.100 -0.536 0.000 1.105 173 Y CB 2.550 40.577 38.460 -0.720 0.000 1.258 173 Y HN 0.703 nan 8.280 nan 0.000 0.478 174 S N 2.239 117.912 115.700 -0.045 0.000 2.557 174 S HA 0.659 5.129 4.470 -0.000 0.000 0.291 174 S C -1.549 173.234 174.600 0.305 0.000 1.116 174 S CA -0.712 57.600 58.200 0.187 0.000 0.992 174 S CB 1.229 64.506 63.200 0.127 0.000 1.028 174 S HN 0.590 nan 8.310 nan 0.000 0.484 175 L N 2.898 124.407 121.223 0.476 0.000 2.354 175 L HA 0.919 5.259 4.340 -0.000 0.000 0.264 175 L C -0.889 176.125 176.870 0.240 0.000 1.008 175 L CA -0.345 54.696 54.840 0.335 0.000 0.819 175 L CB 2.051 44.341 42.059 0.386 0.000 1.339 175 L HN 0.743 nan 8.230 nan 0.000 0.420 176 S N 1.475 117.290 115.700 0.190 0.000 2.547 176 S HA 0.642 5.112 4.470 -0.000 0.000 0.281 176 S C -0.996 173.723 174.600 0.198 0.000 1.118 176 S CA -0.598 57.715 58.200 0.189 0.000 0.947 176 S CB 1.782 65.077 63.200 0.157 0.000 1.053 176 S HN 0.678 nan 8.310 nan 0.000 0.482 177 S N 1.599 117.457 115.700 0.264 0.000 2.502 177 S HA 0.718 5.188 4.470 -0.000 0.000 0.304 177 S C -0.952 173.941 174.600 0.488 0.000 1.097 177 S CA -0.370 58.049 58.200 0.365 0.000 1.045 177 S CB 1.211 64.668 63.200 0.428 0.000 1.019 177 S HN 0.814 nan 8.310 nan 0.000 0.481 178 T N 5.068 119.791 114.554 0.282 0.000 2.786 178 T HA 0.431 4.781 4.350 -0.000 0.000 0.283 178 T C -0.831 173.760 174.700 -0.180 0.000 0.992 178 T CA -0.354 61.806 62.100 0.098 0.000 0.954 178 T CB 0.925 69.815 68.868 0.035 0.000 0.934 178 T HN 0.520 nan 8.240 nan 0.000 0.440 179 L N 4.414 125.272 121.223 -0.608 0.000 2.275 179 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 179 L C -0.120 176.480 176.870 -0.450 0.000 1.046 179 L CA 0.171 54.510 54.840 -0.836 0.000 0.805 179 L CB 0.960 42.038 42.059 -1.634 0.000 1.193 179 L HN 0.613 nan 8.230 nan 0.000 0.426 180 T N 6.187 120.569 114.554 -0.286 0.000 2.792 180 T HA 0.672 5.022 4.350 -0.000 0.000 0.280 180 T C -0.385 174.235 174.700 -0.134 0.000 0.990 180 T CA -0.466 61.523 62.100 -0.186 0.000 0.960 180 T CB 0.863 69.657 68.868 -0.122 0.000 0.939 180 T HN 0.393 nan 8.240 nan 0.000 0.439 181 L N 1.851 123.008 121.223 -0.110 0.000 2.350 181 L HA 0.629 4.969 4.340 -0.000 0.000 0.260 181 L C 0.510 177.378 176.870 -0.004 0.000 1.015 181 L CA -1.289 53.534 54.840 -0.027 0.000 0.821 181 L CB 2.246 44.329 42.059 0.040 0.000 1.370 181 L HN 0.710 nan 8.230 nan 0.000 0.416 182 S N -0.466 115.257 115.700 0.037 0.000 2.576 182 S HA 0.105 4.575 4.470 -0.000 0.000 0.276 182 S C 0.831 175.484 174.600 0.088 0.000 1.339 182 S CA -0.553 57.672 58.200 0.042 0.000 1.039 182 S CB 1.384 64.611 63.200 0.044 0.000 0.902 182 S HN 0.788 nan 8.310 nan 0.000 0.516 183 K N 1.619 122.066 120.400 0.077 0.000 2.113 183 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 183 K C 2.067 178.767 176.600 0.166 0.000 1.047 183 K CA 1.493 57.861 56.287 0.135 0.000 0.928 183 K CB -0.869 31.686 32.500 0.091 0.000 0.716 183 K HN 0.777 nan 8.250 nan 0.000 0.446 184 A N 1.843 124.727 122.820 0.107 0.000 1.842 184 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 184 A C 1.703 179.350 177.584 0.104 0.000 1.206 184 A CA 2.319 54.406 52.037 0.084 0.000 0.630 184 A CB -1.094 17.939 19.000 0.056 0.000 0.839 184 A HN 0.517 nan 8.150 nan 0.000 0.447 185 D N -1.903 118.575 120.400 0.130 0.000 2.133 185 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 185 D C 1.696 178.164 176.300 0.279 0.000 0.997 185 D CA 1.753 55.862 54.000 0.182 0.000 0.840 185 D CB -0.407 40.506 40.800 0.188 0.000 0.947 185 D HN 0.575 nan 8.370 nan 0.000 0.452 186 Y N 1.512 121.911 120.300 0.165 0.000 2.151 186 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 186 Y C 1.688 177.740 175.900 0.253 0.000 1.166 186 Y CA 1.553 59.785 58.100 0.220 0.000 1.163 186 Y CB -0.239 38.264 38.460 0.071 0.000 0.974 186 Y HN 0.014 nan 8.280 nan 0.000 0.511 187 E N -0.258 119.939 120.200 -0.005 0.000 2.482 187 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 187 E C 1.716 178.249 176.600 -0.110 0.000 1.047 187 E CA 0.356 56.691 56.400 -0.109 0.000 0.869 187 E CB -0.020 29.672 29.700 -0.012 0.000 0.836 187 E HN 0.356 nan 8.360 nan 0.000 0.520 188 K N 0.373 120.712 120.400 -0.101 0.000 2.487 188 K HA -0.013 4.307 4.320 -0.000 0.000 0.192 188 K C -0.145 176.082 176.600 -0.621 0.000 1.027 188 K CA 0.408 56.521 56.287 -0.291 0.000 1.054 188 K CB 0.304 32.646 32.500 -0.264 0.000 0.824 188 K HN 0.071 nan 8.250 nan 0.000 0.510 189 H N -1.345 117.665 119.070 -0.099 0.000 2.949 189 H HA 0.161 4.717 4.556 -0.000 0.000 0.356 189 H C -0.201 174.956 175.328 -0.285 0.000 1.212 189 H CA -0.646 55.278 56.048 -0.206 0.000 1.136 189 H CB 2.188 31.780 29.762 -0.282 0.000 1.869 189 H HN -0.180 nan 8.280 nan 0.000 0.556 190 K N 0.271 120.549 120.400 -0.204 0.000 2.313 190 K HA 0.195 4.514 4.320 -0.000 0.000 0.215 190 K C -0.202 176.183 176.600 -0.359 0.000 1.109 190 K CA 0.374 56.533 56.287 -0.213 0.000 0.895 190 K CB 0.277 32.703 32.500 -0.122 0.000 1.234 190 K HN 0.247 nan 8.250 nan 0.000 0.463 191 V N 2.986 122.671 119.914 -0.383 0.000 2.455 191 V HA 0.195 4.315 4.120 -0.000 0.000 0.273 191 V C -0.952 174.773 176.094 -0.615 0.000 1.045 191 V CA -0.271 61.796 62.300 -0.388 0.000 0.976 191 V CB 0.303 31.995 31.823 -0.217 0.000 0.993 191 V HN 0.159 nan 8.190 nan 0.000 0.475 192 Y N 3.353 123.408 120.300 -0.408 0.000 2.345 192 Y HA 0.706 5.256 4.550 -0.000 0.000 0.331 192 Y C 0.345 176.156 175.900 -0.148 0.000 0.959 192 Y CA -0.413 57.502 58.100 -0.308 0.000 1.204 192 Y CB 1.785 39.891 38.460 -0.589 0.000 1.135 192 Y HN 0.728 nan 8.280 nan 0.000 0.477 193 A N 1.876 124.774 122.820 0.130 0.000 2.374 193 A HA 0.701 5.021 4.320 -0.000 0.000 0.317 193 A C -1.325 176.255 177.584 -0.007 0.000 1.094 193 A CA -0.724 51.352 52.037 0.064 0.000 0.765 193 A CB 1.148 20.140 19.000 -0.014 0.000 1.268 193 A HN 0.798 nan 8.150 nan 0.000 0.438 194 c N 1.769 120.261 118.600 -0.181 0.000 2.301 194 c HA 0.663 5.232 4.570 -0.000 0.000 0.323 194 c C -0.153 173.755 174.090 -0.304 0.000 1.265 194 c CA -0.357 55.680 56.329 -0.486 0.000 1.503 194 c CB -0.391 41.750 42.510 -0.615 0.000 2.195 194 c HN 0.893 nan 8.230 nan 0.000 0.477 195 E N 4.578 124.611 120.200 -0.279 0.000 2.133 195 E HA 0.591 4.941 4.350 -0.000 0.000 0.274 195 E C -1.261 175.225 176.600 -0.189 0.000 0.930 195 E CA -0.324 55.967 56.400 -0.182 0.000 0.770 195 E CB 1.384 31.012 29.700 -0.120 0.000 1.104 195 E HN 0.631 nan 8.360 nan 0.000 0.403 196 V N 3.894 123.709 119.914 -0.165 0.000 2.459 196 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 196 V C -0.221 175.809 176.094 -0.107 0.000 1.029 196 V CA -0.612 61.594 62.300 -0.155 0.000 0.874 196 V CB 1.960 33.674 31.823 -0.182 0.000 0.985 196 V HN 0.726 nan 8.190 nan 0.000 0.438 197 T N 4.571 119.071 114.554 -0.089 0.000 2.812 197 T HA 0.590 4.940 4.350 -0.000 0.000 0.282 197 T C -0.910 173.780 174.700 -0.017 0.000 0.990 197 T CA -0.368 61.700 62.100 -0.053 0.000 0.960 197 T CB 0.757 69.590 68.868 -0.058 0.000 0.948 197 T HN 0.791 nan 8.240 nan 0.000 0.438 198 H N 1.585 120.592 119.070 -0.104 0.000 3.079 198 H HA 0.245 4.801 4.556 -0.000 0.000 0.356 198 H C 0.489 175.792 175.328 -0.043 0.000 1.221 198 H CA -0.486 55.505 56.048 -0.094 0.000 1.185 198 H CB 1.989 31.665 29.762 -0.144 0.000 1.882 198 H HN 0.654 nan 8.280 nan 0.000 0.543 199 Q N 2.226 121.839 119.800 -0.312 0.000 2.197 199 Q HA -0.098 4.242 4.340 -0.000 0.000 0.207 199 Q C 1.362 177.475 176.000 0.189 0.000 0.984 199 Q CA 1.935 57.700 55.803 -0.063 0.000 0.869 199 Q CB -0.186 28.449 28.738 -0.172 0.000 0.906 199 Q HN 0.809 nan 8.270 nan 0.000 0.426 200 G N -0.302 108.820 108.800 0.537 0.000 2.848 200 G HA2 0.126 4.086 3.960 -0.000 0.000 0.208 200 G HA3 0.126 4.086 3.960 -0.000 0.000 0.208 200 G C 0.120 175.101 174.900 0.134 0.000 1.152 200 G CA -0.111 45.150 45.100 0.269 0.000 0.789 200 G HN 0.134 nan 8.290 nan 0.000 0.531 201 L N 1.028 122.327 121.223 0.126 0.000 2.325 201 L HA 0.230 4.570 4.340 -0.000 0.000 0.281 201 L C 1.552 178.439 176.870 0.029 0.000 1.004 201 L CA -0.653 54.214 54.840 0.046 0.000 0.823 201 L CB 2.087 44.157 42.059 0.018 0.000 1.236 201 L HN 0.150 nan 8.230 nan 0.000 0.415 202 S N 0.553 116.261 115.700 0.014 0.000 2.382 202 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 202 S C 0.768 175.366 174.600 -0.004 0.000 1.027 202 S CA 0.457 58.661 58.200 0.006 0.000 0.991 202 S CB -0.037 63.164 63.200 0.002 0.000 0.823 202 S HN 0.552 nan 8.310 nan 0.000 0.469 203 S N 1.819 117.513 115.700 -0.011 0.000 2.549 203 S HA 0.574 5.044 4.470 -0.000 0.000 0.280 203 S C -2.934 171.649 174.600 -0.029 0.000 1.109 203 S CA -1.362 56.826 58.200 -0.020 0.000 0.905 203 S CB 1.921 65.108 63.200 -0.022 0.000 1.081 203 S HN 0.251 nan 8.310 nan 0.000 0.477 204 P HA 0.104 nan 4.420 nan 0.000 0.265 204 P C -0.905 176.357 177.300 -0.062 0.000 1.193 204 P CA -0.093 62.977 63.100 -0.050 0.000 0.765 204 P CB 0.322 31.990 31.700 -0.053 0.000 0.823 205 V N 4.064 123.930 119.914 -0.080 0.000 2.481 205 V HA 0.309 4.429 4.120 -0.000 0.000 0.286 205 V C 0.655 176.684 176.094 -0.109 0.000 1.042 205 V CA 0.110 62.354 62.300 -0.094 0.000 0.928 205 V CB 1.425 33.181 31.823 -0.113 0.000 0.986 205 V HN 0.613 nan 8.190 nan 0.000 0.462 206 T N 5.332 119.826 114.554 -0.099 0.000 2.812 206 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 206 T C -0.580 174.065 174.700 -0.092 0.000 0.990 206 T CA -0.859 61.181 62.100 -0.100 0.000 0.960 206 T CB 1.243 70.066 68.868 -0.076 0.000 0.948 206 T HN 0.427 nan 8.240 nan 0.000 0.438 207 K N 2.518 122.859 120.400 -0.098 0.000 2.292 207 K HA 0.773 5.093 4.320 -0.000 0.000 0.257 207 K C -0.300 176.306 176.600 0.011 0.000 0.940 207 K CA -0.658 55.590 56.287 -0.065 0.000 0.811 207 K CB 2.066 34.502 32.500 -0.107 0.000 1.120 207 K HN 0.841 nan 8.250 nan 0.000 0.428 208 S N 1.243 116.989 115.700 0.076 0.000 2.688 208 S HA 0.843 5.313 4.470 -0.000 0.000 0.275 208 S C -1.063 173.712 174.600 0.291 0.000 1.175 208 S CA -0.907 57.389 58.200 0.159 0.000 0.818 208 S CB 1.330 64.552 63.200 0.037 0.000 1.157 208 S HN 0.510 nan 8.310 nan 0.000 0.482 209 F N -1.121 118.907 119.950 0.130 0.000 2.693 209 F HA 0.667 5.194 4.527 -0.000 0.000 0.309 209 F C -1.659 174.243 175.800 0.171 0.000 1.129 209 F CA -1.025 57.055 58.000 0.133 0.000 0.948 209 F CB 0.911 40.001 39.000 0.149 0.000 1.315 209 F HN 0.534 nan 8.300 nan 0.000 0.447 210 N N 2.226 121.037 118.700 0.185 0.000 2.425 210 N HA 0.254 4.994 4.740 -0.000 0.000 0.268 210 N C -0.736 174.931 175.510 0.262 0.000 0.991 210 N CA -0.643 52.447 53.050 0.068 0.000 0.931 210 N CB 2.001 40.522 38.487 0.056 0.000 1.130 210 N HN 0.763 nan 8.380 nan 0.000 0.493 211 R N 1.150 121.776 120.500 0.211 0.000 2.494 211 R HA -0.010 4.330 4.340 -0.000 0.000 0.291 211 R C 1.152 177.581 176.300 0.214 0.000 0.953 211 R CA 1.567 57.864 56.100 0.327 0.000 1.098 211 R CB -0.203 30.151 30.300 0.089 0.000 0.911 211 R HN 0.859 nan 8.270 nan 0.000 0.407 212 G N 3.244 112.196 108.800 0.253 0.000 2.417 212 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.233 212 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.233 212 G C -0.123 174.861 174.900 0.141 0.000 1.103 212 G CA 0.305 45.500 45.100 0.159 0.000 0.647 212 G HN 0.710 nan 8.290 nan 0.000 0.512 213 E N 1.481 121.773 120.200 0.153 0.000 1.943 213 E HA 0.287 4.637 4.350 -0.000 0.000 0.254 213 E C 0.475 177.151 176.600 0.127 0.000 1.239 213 E CA 0.361 56.836 56.400 0.124 0.000 1.027 213 E CB -0.026 29.745 29.700 0.119 0.000 1.087 213 E HN 0.447 nan 8.360 nan 0.000 0.437 214 C N 0.000 119.357 119.300 0.095 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.063 59.018 0.075 0.000 1.963 214 C CB 0.000 27.780 27.740 0.067 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568