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 3np1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KcTKNALAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQEESPG KYTANFKKVE KNGNVKVDVT DATA SEQUENCE SGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDTNAGDKVK DATA SEQUENCE GAVTAASLKF SDFISTKDNK cEYDNVSLKS LLTK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.599 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 c N 0.329 118.936 118.600 0.011 0.000 2.656 2 c HA 0.698 5.268 4.570 0.000 0.000 0.404 2 c C -0.133 173.992 174.090 0.057 0.000 1.423 2 c CA -0.244 56.102 56.329 0.029 0.000 1.784 2 c CB 1.911 44.431 42.510 0.016 0.000 2.093 2 c HN 0.732 nan 8.230 nan 0.000 0.492 3 T N 0.957 115.557 114.554 0.077 0.000 2.823 3 T HA 0.338 4.688 4.350 0.000 0.000 0.279 3 T C 0.063 174.755 174.700 -0.014 0.000 0.998 3 T CA -0.148 61.956 62.100 0.006 0.000 0.994 3 T CB 1.468 70.300 68.868 -0.059 0.000 0.960 3 T HN 0.552 nan 8.240 nan 0.000 0.448 4 K N 1.575 121.969 120.400 -0.010 0.000 2.469 4 K HA 0.327 4.647 4.320 0.000 0.000 0.204 4 K C 0.793 177.374 176.600 -0.031 0.000 1.047 4 K CA 0.109 56.399 56.287 0.004 0.000 1.072 4 K CB -0.089 32.437 32.500 0.043 0.000 0.863 4 K HN 0.463 nan 8.250 nan 0.000 0.530 5 N N -0.039 118.627 118.700 -0.056 0.000 2.280 5 N HA 0.165 4.905 4.740 0.000 0.000 0.192 5 N C -0.417 175.059 175.510 -0.057 0.000 1.109 5 N CA -0.123 52.903 53.050 -0.042 0.000 0.855 5 N CB 0.548 39.023 38.487 -0.020 0.000 0.974 5 N HN 0.109 nan 8.380 nan 0.000 0.482 6 A N 1.140 123.885 122.820 -0.126 0.000 2.567 6 A HA 0.085 4.405 4.320 0.000 0.000 0.240 6 A C -0.081 177.484 177.584 -0.032 0.000 1.053 6 A CA 0.359 52.334 52.037 -0.104 0.000 0.755 6 A CB 0.020 18.870 19.000 -0.250 0.000 0.978 6 A HN 0.276 nan 8.150 nan 0.000 0.507 7 L N 2.681 123.909 121.223 0.008 0.000 2.272 7 L HA 0.507 4.847 4.340 0.000 0.000 0.289 7 L C 0.863 177.740 176.870 0.011 0.000 1.032 7 L CA -0.311 54.532 54.840 0.005 0.000 0.810 7 L CB 1.411 43.480 42.059 0.016 0.000 1.205 7 L HN 0.872 nan 8.230 nan 0.000 0.422 8 A N 3.874 126.676 122.820 -0.030 0.000 2.425 8 A HA 0.137 4.457 4.320 0.000 0.000 0.242 8 A C 0.054 177.635 177.584 -0.004 0.000 1.077 8 A CA -0.118 51.878 52.037 -0.068 0.000 0.781 8 A CB 0.271 19.183 19.000 -0.147 0.000 1.020 8 A HN 0.742 nan 8.150 nan 0.000 0.494 9 Q N 0.455 120.264 119.800 0.014 0.000 2.330 9 Q HA 0.169 4.509 4.340 0.000 0.000 0.279 9 Q C -0.242 175.840 176.000 0.137 0.000 1.024 9 Q CA 0.304 56.178 55.803 0.118 0.000 0.900 9 Q CB 0.342 29.199 28.738 0.198 0.000 1.221 9 Q HN 0.765 nan 8.270 nan 0.000 0.396 10 T N 1.020 115.645 114.554 0.118 0.000 2.737 10 T HA 0.423 4.773 4.350 0.000 0.000 0.296 10 T C 0.728 175.497 174.700 0.115 0.000 0.922 10 T CA -0.049 62.111 62.100 0.100 0.000 1.079 10 T CB 0.814 69.727 68.868 0.076 0.000 0.892 10 T HN 0.864 nan 8.240 nan 0.000 0.514 11 G N 2.704 111.577 108.800 0.121 0.000 2.291 11 G HA2 -0.223 3.737 3.960 0.000 0.000 0.271 11 G HA3 -0.223 3.737 3.960 0.000 0.000 0.271 11 G C -0.273 174.700 174.900 0.121 0.000 1.099 11 G CA -0.409 44.752 45.100 0.100 0.000 0.919 11 G HN 0.954 nan 8.290 nan 0.000 0.496 12 F N 1.018 120.993 119.950 0.042 0.000 2.456 12 F HA 0.615 5.143 4.527 0.000 0.000 0.358 12 F C 0.167 176.019 175.800 0.086 0.000 1.095 12 F CA -1.654 56.375 58.000 0.048 0.000 1.216 12 F CB 0.987 40.015 39.000 0.047 0.000 1.125 12 F HN 0.116 nan 8.300 nan 0.000 0.549 13 N N 5.475 123.778 118.700 -0.663 0.000 2.500 13 N HA 0.141 4.881 4.740 0.000 0.000 0.236 13 N C 0.494 175.579 175.510 -0.709 0.000 1.022 13 N CA -0.480 52.267 53.050 -0.506 0.000 0.935 13 N CB 0.735 39.099 38.487 -0.206 0.000 1.147 13 N HN 0.750 nan 8.380 nan 0.000 0.512 14 K N 1.563 121.654 120.400 -0.514 0.000 2.296 14 K HA -0.020 4.300 4.320 0.000 0.000 0.200 14 K C -0.069 176.669 176.600 0.230 0.000 1.048 14 K CA 1.001 57.292 56.287 0.008 0.000 0.966 14 K CB 0.234 32.935 32.500 0.336 0.000 0.754 14 K HN 0.334 nan 8.250 nan 0.000 0.466 15 D N 1.470 121.919 120.400 0.082 0.000 2.224 15 D HA -0.046 4.594 4.640 0.000 0.000 0.205 15 D C 1.681 178.035 176.300 0.090 0.000 0.965 15 D CA 0.983 55.041 54.000 0.097 0.000 0.852 15 D CB 0.203 41.027 40.800 0.040 0.000 0.947 15 D HN 0.238 nan 8.370 nan 0.000 0.494 16 K N -0.858 119.579 120.400 0.060 0.000 2.128 16 K HA -0.036 4.284 4.320 0.000 0.000 0.202 16 K C 1.789 178.444 176.600 0.091 0.000 1.050 16 K CA 0.258 56.572 56.287 0.045 0.000 0.966 16 K CB -0.037 32.479 32.500 0.026 0.000 0.759 16 K HN 0.137 nan 8.250 nan 0.000 0.454 17 Y N 0.504 120.844 120.300 0.067 0.000 2.114 17 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 17 Y C 0.756 176.654 175.900 -0.004 0.000 1.143 17 Y CA 1.496 59.679 58.100 0.138 0.000 1.135 17 Y CB 0.044 38.584 38.460 0.133 0.000 0.980 17 Y HN -0.124 nan 8.280 nan 0.000 0.499 18 F N 1.884 122.026 119.950 0.320 0.000 2.833 18 F HA 0.114 4.641 4.527 0.000 0.000 0.327 18 F C 0.881 176.717 175.800 0.059 0.000 1.184 18 F CA -0.306 57.809 58.000 0.193 0.000 1.328 18 F CB -0.686 38.439 39.000 0.209 0.000 1.440 18 F HN 0.251 nan 8.300 nan 0.000 0.569 19 N N -0.143 118.589 118.700 0.053 0.000 2.336 19 N HA 0.124 4.864 4.740 0.000 0.000 0.189 19 N C 1.489 176.975 175.510 -0.039 0.000 1.113 19 N CA 0.625 53.673 53.050 -0.003 0.000 0.858 19 N CB 0.201 38.640 38.487 -0.080 0.000 0.970 19 N HN 0.388 nan 8.380 nan 0.000 0.471 20 G N -0.544 108.236 108.800 -0.033 0.000 2.159 20 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 20 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 20 G C -0.485 174.340 174.900 -0.125 0.000 0.977 20 G CA 0.318 45.393 45.100 -0.042 0.000 0.652 20 G HN 0.509 nan 8.290 nan 0.000 0.531 21 D N -0.907 119.354 120.400 -0.232 0.000 2.432 21 D HA 0.617 5.257 4.640 0.000 0.000 0.258 21 D C 0.559 176.612 176.300 -0.411 0.000 1.146 21 D CA -0.308 53.497 54.000 -0.326 0.000 1.015 21 D CB 1.548 42.093 40.800 -0.425 0.000 1.107 21 D HN 0.119 nan 8.370 nan 0.000 0.529 22 V N 1.235 120.872 119.914 -0.461 0.000 2.481 22 V HA 0.344 4.464 4.120 0.000 0.000 0.286 22 V C -0.650 175.041 176.094 -0.672 0.000 1.042 22 V CA -0.541 61.452 62.300 -0.512 0.000 0.928 22 V CB 1.028 32.523 31.823 -0.548 0.000 0.986 22 V HN 0.441 nan 8.190 nan 0.000 0.462 23 W N 3.369 124.363 121.300 -0.510 0.000 2.573 23 W HA 0.649 5.309 4.660 0.000 0.000 0.326 23 W C -0.820 175.425 176.519 -0.458 0.000 1.049 23 W CA -0.531 56.573 57.345 -0.402 0.000 1.220 23 W CB 1.462 30.758 29.460 -0.274 0.000 1.373 23 W HN 0.448 nan 8.180 nan 0.000 0.507 24 Y N 1.456 121.851 120.300 0.158 0.000 2.409 24 Y HA 0.509 5.059 4.550 0.000 0.000 0.339 24 Y C 0.163 176.135 175.900 0.120 0.000 1.033 24 Y CA -1.284 56.838 58.100 0.036 0.000 1.094 24 Y CB 1.029 39.403 38.460 -0.144 0.000 1.210 24 Y HN -0.050 nan 8.280 nan 0.000 0.456 25 V N 2.452 122.542 119.914 0.295 0.000 2.432 25 V HA 0.117 4.237 4.120 0.000 0.000 0.271 25 V C 0.717 176.984 176.094 0.289 0.000 1.046 25 V CA 0.280 62.725 62.300 0.242 0.000 0.945 25 V CB 0.916 32.839 31.823 0.166 0.000 0.992 25 V HN 1.076 nan 8.190 nan 0.000 0.471 26 T N 0.104 114.822 114.554 0.273 0.000 2.990 26 T HA 0.257 4.607 4.350 0.000 0.000 0.249 26 T C 0.113 174.970 174.700 0.262 0.000 1.039 26 T CA 0.054 62.303 62.100 0.247 0.000 1.036 26 T CB 0.189 69.182 68.868 0.208 0.000 0.994 26 T HN 0.636 nan 8.240 nan 0.000 0.489 27 D N -0.044 120.539 120.400 0.306 0.000 2.717 27 D HA 0.572 5.212 4.640 0.000 0.000 0.223 27 D C -1.516 175.040 176.300 0.425 0.000 1.240 27 D CA -0.841 53.319 54.000 0.267 0.000 0.801 27 D CB 1.568 42.458 40.800 0.151 0.000 1.556 27 D HN 0.437 nan 8.370 nan 0.000 0.462 28 Y N -0.415 120.003 120.300 0.197 0.000 2.670 28 Y HA 0.806 5.356 4.550 0.000 0.000 0.334 28 Y C -2.261 173.380 175.900 -0.431 0.000 1.185 28 Y CA -1.507 56.608 58.100 0.025 0.000 1.053 28 Y CB 1.118 39.573 38.460 -0.009 0.000 1.298 28 Y HN 0.424 nan 8.280 nan 0.000 0.459 29 L N 2.544 123.502 121.223 -0.443 0.000 2.482 29 L HA 0.512 4.852 4.340 0.000 0.000 0.269 29 L C -1.855 174.954 176.870 -0.102 0.000 0.967 29 L CA -0.251 54.251 54.840 -0.562 0.000 0.851 29 L CB 1.645 43.038 42.059 -1.110 0.000 1.242 29 L HN 0.805 nan 8.230 nan 0.000 0.404 30 D N 4.478 124.864 120.400 -0.024 0.000 2.329 30 D HA 0.238 4.878 4.640 0.000 0.000 0.232 30 D C 0.709 176.998 176.300 -0.019 0.000 1.088 30 D CA -0.384 53.620 54.000 0.006 0.000 0.835 30 D CB 1.525 42.355 40.800 0.050 0.000 1.078 30 D HN 0.474 nan 8.370 nan 0.000 0.495 31 L N 2.608 123.827 121.223 -0.005 0.000 2.313 31 L HA 0.104 4.444 4.340 0.000 0.000 0.214 31 L C 0.930 177.796 176.870 -0.007 0.000 1.119 31 L CA 1.090 55.935 54.840 0.009 0.000 0.809 31 L CB -0.484 41.603 42.059 0.048 0.000 0.933 31 L HN 0.526 nan 8.230 nan 0.000 0.449 32 E N 0.958 121.145 120.200 -0.023 0.000 3.303 32 E HA 0.215 4.565 4.350 0.000 0.000 0.215 32 E C -2.253 174.328 176.600 -0.031 0.000 1.181 32 E CA -1.610 54.774 56.400 -0.026 0.000 0.998 32 E CB 1.406 31.085 29.700 -0.035 0.000 1.312 32 E HN 0.086 nan 8.360 nan 0.000 0.412 33 P HA 0.063 nan 4.420 nan 0.000 0.275 33 P C -0.049 177.243 177.300 -0.013 0.000 1.228 33 P CA -0.234 62.859 63.100 -0.012 0.000 0.786 33 P CB 0.999 32.702 31.700 0.004 0.000 0.927 34 D N 1.003 121.396 120.400 -0.012 0.000 2.390 34 D HA -0.067 4.573 4.640 0.000 0.000 0.236 34 D C 0.759 177.057 176.300 -0.003 0.000 1.189 34 D CA 0.352 54.345 54.000 -0.011 0.000 0.887 34 D CB 0.760 41.557 40.800 -0.005 0.000 1.198 34 D HN 0.319 nan 8.370 nan 0.000 0.444 35 D N 0.508 120.904 120.400 -0.007 0.000 2.317 35 D HA -0.025 4.615 4.640 0.000 0.000 0.211 35 D C 0.100 176.399 176.300 -0.001 0.000 0.966 35 D CA 0.558 54.555 54.000 -0.005 0.000 0.876 35 D CB 0.564 41.359 40.800 -0.008 0.000 0.927 35 D HN 0.066 nan 8.370 nan 0.000 0.519 36 V N 3.875 123.790 119.914 0.001 0.000 2.350 36 V HA 0.203 4.323 4.120 0.000 0.000 0.276 36 V C -2.017 174.086 176.094 0.015 0.000 1.028 36 V CA -1.612 60.690 62.300 0.003 0.000 0.860 36 V CB 1.394 33.216 31.823 -0.003 0.000 0.990 36 V HN -0.048 nan 8.190 nan 0.000 0.453 37 P HA 0.185 nan 4.420 nan 0.000 0.264 37 P C -0.687 176.632 177.300 0.031 0.000 1.183 37 P CA 0.003 63.120 63.100 0.027 0.000 0.763 37 P CB 0.756 32.466 31.700 0.015 0.000 0.807 38 K N 2.426 122.865 120.400 0.064 0.000 2.588 38 K HA 0.268 4.588 4.320 0.000 0.000 0.250 38 K C -0.512 176.136 176.600 0.081 0.000 0.972 38 K CA -0.703 55.620 56.287 0.060 0.000 0.821 38 K CB 1.986 34.563 32.500 0.128 0.000 1.249 38 K HN 0.274 nan 8.250 nan 0.000 0.442 39 R N 2.441 122.922 120.500 -0.031 0.000 2.401 39 R HA 0.149 4.489 4.340 0.000 0.000 0.299 39 R C -1.145 175.052 176.300 -0.172 0.000 1.064 39 R CA 0.312 56.392 56.100 -0.033 0.000 1.000 39 R CB 0.327 30.582 30.300 -0.076 0.000 0.973 39 R HN 0.390 nan 8.270 nan 0.000 0.438 40 Y N 1.908 122.208 120.300 -0.001 0.000 2.462 40 Y HA 0.396 4.946 4.550 0.000 0.000 0.346 40 Y C -0.600 175.269 175.900 -0.051 0.000 0.976 40 Y CA -0.486 57.564 58.100 -0.083 0.000 1.044 40 Y CB 1.627 39.961 38.460 -0.211 0.000 1.230 40 Y HN 0.554 nan 8.280 nan 0.000 0.455 41 c N 3.029 121.664 118.600 0.058 0.000 2.547 41 c HA 0.992 5.562 4.570 0.000 0.000 0.313 41 c C -0.469 173.666 174.090 0.074 0.000 1.191 41 c CA -0.838 55.551 56.329 0.101 0.000 1.474 41 c CB 0.529 43.058 42.510 0.032 0.000 2.081 41 c HN 0.912 nan 8.230 nan 0.000 0.476 42 A N 1.577 124.474 122.820 0.127 0.000 2.604 42 A HA 1.027 5.347 4.320 0.000 0.000 0.295 42 A C -1.117 176.613 177.584 0.243 0.000 1.067 42 A CA 0.048 52.076 52.037 -0.015 0.000 0.683 42 A CB 1.321 20.077 19.000 -0.407 0.000 1.281 42 A HN 1.983 nan 8.150 nan 0.000 0.407 43 A N 0.014 122.954 122.820 0.199 0.000 2.609 43 A HA 0.926 5.246 4.320 0.000 0.000 0.291 43 A C -1.280 176.310 177.584 0.009 0.000 1.096 43 A CA -0.051 52.063 52.037 0.129 0.000 0.684 43 A CB 1.073 20.175 19.000 0.170 0.000 1.282 43 A HN 2.375 nan 8.150 nan 0.000 0.412 44 L N -3.009 118.188 121.223 -0.043 0.000 2.491 44 L HA 1.049 5.389 4.340 0.000 0.000 0.254 44 L C -0.448 176.401 176.870 -0.034 0.000 1.048 44 L CA -0.648 54.179 54.840 -0.022 0.000 0.855 44 L CB 1.929 43.963 42.059 -0.042 0.000 1.466 44 L HN 1.602 nan 8.230 nan 0.000 0.409 45 A N 0.735 123.552 122.820 -0.004 0.000 2.499 45 A HA 0.920 5.240 4.320 0.000 0.000 0.280 45 A C -0.558 177.044 177.584 0.030 0.000 1.135 45 A CA 0.071 52.084 52.037 -0.041 0.000 0.744 45 A CB 0.929 19.896 19.000 -0.054 0.000 1.213 45 A HN 1.343 nan 8.150 nan 0.000 0.434 46 A N 1.750 124.580 122.820 0.017 0.000 2.290 46 A HA 0.935 5.255 4.320 0.000 0.000 0.310 46 A C 0.538 178.223 177.584 0.168 0.000 1.202 46 A CA 0.256 52.357 52.037 0.107 0.000 0.837 46 A CB 0.866 19.808 19.000 -0.097 0.000 1.139 46 A HN 2.171 nan 8.150 nan 0.000 0.509 47 G N -0.074 108.935 108.800 0.348 0.000 2.570 47 G HA2 0.702 4.662 3.960 0.000 0.000 0.310 47 G HA3 0.702 4.662 3.960 0.000 0.000 0.310 47 G C -0.545 174.508 174.900 0.255 0.000 1.266 47 G CA 0.300 45.569 45.100 0.281 0.000 0.825 47 G HN 1.477 nan 8.290 nan 0.000 0.483 48 T N -3.026 111.614 114.554 0.143 0.000 2.906 48 T HA 0.912 5.262 4.350 0.000 0.000 0.295 48 T C -0.587 174.150 174.700 0.062 0.000 1.075 48 T CA -0.073 62.076 62.100 0.083 0.000 1.005 48 T CB 1.954 70.852 68.868 0.050 0.000 1.136 48 T HN 2.339 nan 8.240 nan 0.000 0.498 49 A N 0.459 123.307 122.820 0.046 0.000 2.560 49 A HA 0.664 4.984 4.320 0.000 0.000 0.300 49 A C 0.526 178.128 177.584 0.030 0.000 1.062 49 A CA -0.199 51.861 52.037 0.038 0.000 0.767 49 A CB 0.390 19.417 19.000 0.045 0.000 1.288 49 A HN 1.786 nan 8.150 nan 0.000 0.396 50 S N 0.380 116.094 115.700 0.023 0.000 3.146 50 S HA -0.121 4.349 4.470 0.000 0.000 0.285 50 S C 1.736 176.345 174.600 0.015 0.000 1.293 50 S CA 2.601 60.812 58.200 0.018 0.000 1.137 50 S CB -1.367 61.846 63.200 0.020 0.000 1.357 50 S HN 2.913 nan 8.310 nan 0.000 0.678 51 G N 0.080 108.889 108.800 0.015 0.000 2.168 51 G HA2 -0.201 3.759 3.960 0.000 0.000 0.197 51 G HA3 -0.201 3.759 3.960 0.000 0.000 0.197 51 G C -0.389 174.513 174.900 0.004 0.000 0.997 51 G CA 0.191 45.297 45.100 0.008 0.000 0.658 51 G HN 0.788 nan 8.290 nan 0.000 0.513 52 K N 0.140 120.545 120.400 0.009 0.000 2.395 52 K HA 0.756 5.076 4.320 0.000 0.000 0.247 52 K C -0.328 176.271 176.600 -0.002 0.000 0.973 52 K CA -1.132 55.157 56.287 0.002 0.000 0.828 52 K CB 2.107 34.617 32.500 0.017 0.000 1.272 52 K HN 0.121 nan 8.250 nan 0.000 0.439 53 L N 2.082 123.282 121.223 -0.039 0.000 2.367 53 L HA 0.256 4.596 4.340 0.000 0.000 0.275 53 L C 0.179 177.084 176.870 0.058 0.000 1.129 53 L CA -0.139 54.654 54.840 -0.079 0.000 0.839 53 L CB 0.303 42.181 42.059 -0.301 0.000 1.133 53 L HN 0.345 nan 8.230 nan 0.000 0.453 54 K N 3.191 123.677 120.400 0.142 0.000 2.385 54 K HA 0.566 4.886 4.320 0.000 0.000 0.248 54 K C -1.111 175.641 176.600 0.253 0.000 0.955 54 K CA -0.758 55.632 56.287 0.173 0.000 0.816 54 K CB 2.772 35.352 32.500 0.133 0.000 1.250 54 K HN 0.484 nan 8.250 nan 0.000 0.434 55 E N 0.579 120.925 120.200 0.243 0.000 2.278 55 E HA 0.545 4.895 4.350 0.000 0.000 0.272 55 E C -1.812 174.915 176.600 0.212 0.000 0.890 55 E CA -0.640 55.907 56.400 0.244 0.000 0.770 55 E CB 1.780 31.653 29.700 0.289 0.000 1.212 55 E HN 0.655 nan 8.360 nan 0.000 0.415 56 A N 4.208 127.127 122.820 0.166 0.000 2.318 56 A HA 0.672 4.992 4.320 0.000 0.000 0.324 56 A C -1.510 176.162 177.584 0.147 0.000 1.170 56 A CA -0.618 51.523 52.037 0.174 0.000 0.810 56 A CB 0.860 19.951 19.000 0.152 0.000 1.198 56 A HN 0.514 nan 8.150 nan 0.000 0.484 57 L N 1.554 122.878 121.223 0.169 0.000 2.330 57 L HA 0.719 5.059 4.340 0.000 0.000 0.271 57 L C -0.888 176.047 176.870 0.109 0.000 1.013 57 L CA -0.516 54.374 54.840 0.085 0.000 0.816 57 L CB 1.650 43.737 42.059 0.046 0.000 1.287 57 L HN 0.684 nan 8.230 nan 0.000 0.435 58 Y N 1.497 121.674 120.300 -0.206 0.000 2.441 58 Y HA 0.590 5.140 4.550 0.000 0.000 0.334 58 Y C -1.428 174.185 175.900 -0.479 0.000 1.061 58 Y CA -0.599 57.287 58.100 -0.358 0.000 1.032 58 Y CB 1.320 39.620 38.460 -0.268 0.000 1.266 58 Y HN 0.735 nan 8.280 nan 0.000 0.441 59 H N 4.461 122.773 119.070 -1.264 0.000 2.717 59 H HA 0.518 5.074 4.556 0.000 0.000 0.366 59 H C -1.939 172.724 175.328 -1.108 0.000 1.132 59 H CA -0.739 54.688 56.048 -1.036 0.000 1.180 59 H CB 2.044 30.971 29.762 -1.391 0.000 1.678 59 H HN 0.642 nan 8.280 nan 0.000 0.537 60 Y N 0.989 120.859 120.300 -0.718 0.000 2.534 60 Y HA 0.327 4.877 4.550 0.000 0.000 0.345 60 Y C -1.664 173.916 175.900 -0.533 0.000 1.031 60 Y CA -0.928 56.801 58.100 -0.618 0.000 1.022 60 Y CB 2.016 40.148 38.460 -0.547 0.000 1.292 60 Y HN 0.643 nan 8.280 nan 0.000 0.459 61 D N 7.198 126.977 120.400 -1.034 0.000 2.462 61 D HA 0.294 4.934 4.640 0.000 0.000 0.245 61 D C -2.175 173.482 176.300 -1.072 0.000 1.122 61 D CA -2.083 51.386 54.000 -0.884 0.000 0.864 61 D CB 2.610 43.064 40.800 -0.577 0.000 1.098 61 D HN 0.370 nan 8.370 nan 0.000 0.541 62 P HA -0.108 nan 4.420 nan 0.000 0.220 62 P C 1.231 178.349 177.300 -0.304 0.000 1.148 62 P CA 0.589 63.395 63.100 -0.490 0.000 0.803 62 P CB 0.819 32.444 31.700 -0.125 0.000 0.782 63 K N -0.019 120.213 120.400 -0.280 0.000 2.007 63 K HA -0.064 4.256 4.320 0.000 0.000 0.206 63 K C 2.128 178.628 176.600 -0.168 0.000 1.047 63 K CA 2.100 58.281 56.287 -0.176 0.000 0.937 63 K CB -0.374 32.039 32.500 -0.145 0.000 0.718 63 K HN 0.161 nan 8.250 nan 0.000 0.438 64 T N -2.319 112.108 114.554 -0.212 0.000 3.065 64 T HA 0.006 4.356 4.350 0.000 0.000 0.252 64 T C 0.836 175.436 174.700 -0.168 0.000 1.099 64 T CA 0.530 62.534 62.100 -0.160 0.000 1.063 64 T CB 0.162 68.944 68.868 -0.144 0.000 0.948 64 T HN 0.377 nan 8.240 nan 0.000 0.506 65 Q N -0.083 119.549 119.800 -0.281 0.000 2.374 65 Q HA -0.172 4.169 4.340 0.000 0.000 0.218 65 Q C -0.636 175.259 176.000 -0.176 0.000 0.691 65 Q CA 0.816 56.475 55.803 -0.240 0.000 1.340 65 Q CB -2.057 26.655 28.738 -0.044 0.000 1.498 65 Q HN 0.747 nan 8.270 nan 0.000 0.739 66 D N -0.133 120.131 120.400 -0.227 0.000 2.449 66 D HA 0.151 4.791 4.640 0.000 0.000 0.236 66 D C -0.455 175.799 176.300 -0.077 0.000 1.149 66 D CA 1.420 55.356 54.000 -0.107 0.000 0.878 66 D CB 0.631 41.368 40.800 -0.104 0.000 1.198 66 D HN 0.099 nan 8.370 nan 0.000 0.446 67 T N 1.886 116.470 114.554 0.051 0.000 2.982 67 T HA 0.539 4.889 4.350 0.000 0.000 0.321 67 T C -1.171 173.600 174.700 0.118 0.000 1.229 67 T CA -0.752 61.336 62.100 -0.019 0.000 1.044 67 T CB 0.672 69.583 68.868 0.072 0.000 1.184 67 T HN 0.343 nan 8.240 nan 0.000 0.477 68 F N 0.171 119.962 119.950 -0.265 0.000 2.641 68 F HA 0.832 5.359 4.527 0.000 0.000 0.308 68 F C -2.169 173.517 175.800 -0.191 0.000 1.105 68 F CA -1.534 56.410 58.000 -0.094 0.000 0.964 68 F CB 0.915 39.874 39.000 -0.069 0.000 1.294 68 F HN 0.483 nan 8.300 nan 0.000 0.442 69 Y N 0.470 120.906 120.300 0.227 0.000 2.549 69 Y HA 0.703 5.253 4.550 0.000 0.000 0.339 69 Y C -0.471 175.569 175.900 0.232 0.000 1.053 69 Y CA -0.989 57.226 58.100 0.191 0.000 1.105 69 Y CB 1.741 40.315 38.460 0.190 0.000 1.258 69 Y HN 0.619 nan 8.280 nan 0.000 0.478 70 D N 0.147 120.771 120.400 0.373 0.000 2.661 70 D HA 0.582 5.222 4.640 0.000 0.000 0.228 70 D C -1.655 174.830 176.300 0.308 0.000 1.210 70 D CA -0.391 53.809 54.000 0.332 0.000 0.826 70 D CB 3.197 44.169 40.800 0.286 0.000 1.542 70 D HN 0.231 nan 8.370 nan 0.000 0.447 71 V N 1.005 121.102 119.914 0.305 0.000 2.808 71 V HA 0.527 4.647 4.120 0.000 0.000 0.308 71 V C -0.793 175.468 176.094 0.279 0.000 1.099 71 V CA -0.395 62.060 62.300 0.257 0.000 0.920 71 V CB 2.145 34.084 31.823 0.193 0.000 1.014 71 V HN 0.720 nan 8.190 nan 0.000 0.425 72 S N 2.771 118.628 115.700 0.262 0.000 2.588 72 S HA 0.628 5.098 4.470 0.000 0.000 0.275 72 S C -1.036 173.665 174.600 0.170 0.000 1.130 72 S CA -1.016 57.319 58.200 0.226 0.000 0.855 72 S CB 2.357 65.707 63.200 0.251 0.000 1.116 72 S HN 0.691 nan 8.310 nan 0.000 0.472 73 E N 1.216 121.489 120.200 0.122 0.000 2.146 73 E HA 0.410 4.760 4.350 0.000 0.000 0.282 73 E C -0.916 175.740 176.600 0.094 0.000 0.989 73 E CA -0.378 56.079 56.400 0.095 0.000 0.799 73 E CB 0.776 30.512 29.700 0.060 0.000 1.088 73 E HN 0.419 nan 8.360 nan 0.000 0.397 74 L N 2.925 124.216 121.223 0.113 0.000 2.399 74 L HA 0.327 4.667 4.340 0.000 0.000 0.266 74 L C 0.181 177.113 176.870 0.104 0.000 1.114 74 L CA -0.383 54.540 54.840 0.139 0.000 0.804 74 L CB 0.879 43.056 42.059 0.198 0.000 1.146 74 L HN 0.460 nan 8.230 nan 0.000 0.451 75 Q N 2.443 122.317 119.800 0.122 0.000 2.304 75 Q HA 0.253 4.594 4.340 0.000 0.000 0.270 75 Q C -1.150 174.901 176.000 0.085 0.000 1.035 75 Q CA -0.674 55.170 55.803 0.069 0.000 0.781 75 Q CB 2.155 30.893 28.738 0.000 0.000 1.261 75 Q HN 0.639 nan 8.270 nan 0.000 0.444 76 E N 3.052 123.286 120.200 0.056 0.000 2.217 76 E HA 0.001 4.351 4.350 0.000 0.000 0.279 76 E C 0.166 176.643 176.600 -0.205 0.000 1.068 76 E CA -0.075 56.246 56.400 -0.131 0.000 0.882 76 E CB 0.796 30.472 29.700 -0.040 0.000 1.039 76 E HN 0.564 nan 8.360 nan 0.000 0.418 77 E N 1.995 122.005 120.200 -0.315 0.000 2.122 77 E HA -0.001 4.349 4.350 0.000 0.000 0.190 77 E C 0.317 176.787 176.600 -0.216 0.000 0.977 77 E CA 0.505 56.770 56.400 -0.225 0.000 0.820 77 E CB 0.436 30.005 29.700 -0.217 0.000 0.770 77 E HN 0.390 nan 8.360 nan 0.000 0.462 78 S N -0.307 115.207 115.700 -0.309 0.000 2.565 78 S HA 0.337 4.807 4.470 0.000 0.000 0.274 78 S C -3.048 171.355 174.600 -0.329 0.000 1.144 78 S CA -1.343 56.719 58.200 -0.230 0.000 0.849 78 S CB 1.561 64.654 63.200 -0.177 0.000 1.103 78 S HN -0.298 nan 8.310 nan 0.000 0.455 79 P HA 0.342 nan 4.420 nan 0.000 0.262 79 P C 1.009 178.169 177.300 -0.234 0.000 1.199 79 P CA 1.681 64.749 63.100 -0.054 0.000 0.763 79 P CB 0.260 32.057 31.700 0.162 0.000 0.790 80 G N 2.763 111.247 108.800 -0.526 0.000 2.284 80 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 80 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 80 G C 0.128 174.642 174.900 -0.643 0.000 1.009 80 G CA -0.319 44.295 45.100 -0.811 0.000 0.625 80 G HN 0.540 nan 8.290 nan 0.000 0.501 81 K N 0.572 120.500 120.400 -0.787 0.000 2.339 81 K HA 0.681 5.001 4.320 0.000 0.000 0.264 81 K C -1.240 174.748 176.600 -1.019 0.000 0.986 81 K CA -0.558 55.322 56.287 -0.679 0.000 0.866 81 K CB 0.822 33.085 32.500 -0.395 0.000 1.103 81 K HN 0.255 nan 8.250 nan 0.000 0.441 82 Y N 0.152 120.076 120.300 -0.627 0.000 2.536 82 Y HA 0.380 4.930 4.550 0.000 0.000 0.347 82 Y C 0.079 175.807 175.900 -0.286 0.000 1.000 82 Y CA -0.905 56.897 58.100 -0.498 0.000 1.051 82 Y CB 2.542 40.606 38.460 -0.660 0.000 1.259 82 Y HN 0.327 nan 8.280 nan 0.000 0.468 83 T N 2.195 116.767 114.554 0.031 0.000 2.792 83 T HA 0.740 5.090 4.350 0.000 0.000 0.280 83 T C -0.860 173.864 174.700 0.041 0.000 0.990 83 T CA -0.677 61.447 62.100 0.041 0.000 0.960 83 T CB 0.832 69.672 68.868 -0.046 0.000 0.939 83 T HN 0.694 nan 8.240 nan 0.000 0.439 84 A N 3.840 126.625 122.820 -0.058 0.000 2.291 84 A HA 0.593 4.913 4.320 0.000 0.000 0.311 84 A C -0.058 177.512 177.584 -0.024 0.000 1.224 84 A CA -0.830 51.111 52.037 -0.160 0.000 0.821 84 A CB 0.513 19.108 19.000 -0.675 0.000 1.172 84 A HN 0.721 nan 8.150 nan 0.000 0.494 85 N N 3.121 121.842 118.700 0.035 0.000 2.521 85 N HA 0.328 5.068 4.740 0.000 0.000 0.236 85 N C -0.647 174.903 175.510 0.066 0.000 1.067 85 N CA 0.109 53.167 53.050 0.013 0.000 0.939 85 N CB 0.400 38.866 38.487 -0.034 0.000 1.201 85 N HN 0.639 nan 8.380 nan 0.000 0.511 86 F N 1.003 121.049 119.950 0.160 0.000 2.380 86 F HA 0.486 5.013 4.527 0.000 0.000 0.325 86 F C 0.481 176.382 175.800 0.167 0.000 1.136 86 F CA -0.971 57.152 58.000 0.205 0.000 1.171 86 F CB 0.689 39.888 39.000 0.332 0.000 1.230 86 F HN 0.146 nan 8.300 nan 0.000 0.554 87 K N 2.110 122.764 120.400 0.424 0.000 2.535 87 K HA 0.388 4.708 4.320 0.000 0.000 0.250 87 K C -1.620 175.182 176.600 0.335 0.000 0.948 87 K CA -0.983 55.478 56.287 0.289 0.000 0.796 87 K CB 1.880 34.477 32.500 0.162 0.000 1.216 87 K HN 0.811 nan 8.250 nan 0.000 0.432 88 K N 2.927 123.517 120.400 0.317 0.000 2.368 88 K HA 0.221 4.542 4.320 0.000 0.000 0.282 88 K C -0.370 176.357 176.600 0.213 0.000 1.035 88 K CA -0.404 56.049 56.287 0.277 0.000 0.973 88 K CB 0.841 33.475 32.500 0.225 0.000 0.957 88 K HN 0.572 nan 8.250 nan 0.000 0.474 89 V N -0.137 119.914 119.914 0.229 0.000 3.160 89 V HA 0.528 4.648 4.120 0.000 0.000 0.310 89 V C -0.650 175.532 176.094 0.146 0.000 1.181 89 V CA -1.090 61.305 62.300 0.158 0.000 1.047 89 V CB 1.777 33.677 31.823 0.128 0.000 1.068 89 V HN 0.714 nan 8.190 nan 0.000 0.441 90 E N 1.150 121.386 120.200 0.060 0.000 2.351 90 E HA 0.206 4.556 4.350 0.000 0.000 0.255 90 E C 0.842 177.319 176.600 -0.205 0.000 1.188 90 E CA -0.152 56.251 56.400 0.005 0.000 0.940 90 E CB 1.000 30.704 29.700 0.007 0.000 1.094 90 E HN 0.867 nan 8.360 nan 0.000 0.474 91 K N 0.723 120.889 120.400 -0.390 0.000 2.519 91 K HA -0.125 4.195 4.320 0.000 0.000 0.196 91 K C 0.562 176.964 176.600 -0.330 0.000 1.041 91 K CA 1.338 57.193 56.287 -0.719 0.000 0.954 91 K CB -0.083 32.062 32.500 -0.592 0.000 0.774 91 K HN 0.229 nan 8.250 nan 0.000 0.480 92 N N -0.244 118.354 118.700 -0.171 0.000 2.203 92 N HA 0.105 4.845 4.740 0.000 0.000 0.207 92 N C 0.915 176.394 175.510 -0.052 0.000 1.130 92 N CA 0.393 53.390 53.050 -0.089 0.000 0.861 92 N CB 0.793 39.249 38.487 -0.051 0.000 1.005 92 N HN 0.365 nan 8.380 nan 0.000 0.507 93 G N -0.059 108.711 108.800 -0.051 0.000 2.175 93 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 93 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 93 G C -0.471 174.440 174.900 0.019 0.000 0.982 93 G CA -0.272 44.827 45.100 -0.001 0.000 0.641 93 G HN 0.417 nan 8.290 nan 0.000 0.527 94 N N 0.871 119.578 118.700 0.012 0.000 2.468 94 N HA 0.361 5.101 4.740 0.000 0.000 0.265 94 N C 0.648 176.186 175.510 0.046 0.000 1.199 94 N CA 0.159 53.225 53.050 0.026 0.000 0.928 94 N CB 1.443 39.942 38.487 0.020 0.000 1.059 94 N HN 0.230 nan 8.380 nan 0.000 0.467 95 V N 3.570 123.514 119.914 0.051 0.000 2.479 95 V HA 0.028 4.148 4.120 0.000 0.000 0.281 95 V C 1.460 177.593 176.094 0.065 0.000 1.031 95 V CA 0.174 62.514 62.300 0.067 0.000 1.038 95 V CB 0.619 32.478 31.823 0.060 0.000 0.981 95 V HN 0.612 nan 8.190 nan 0.000 0.478 96 K N 3.234 123.684 120.400 0.083 0.000 2.168 96 K HA 0.247 4.567 4.320 0.000 0.000 0.201 96 K C -0.102 176.538 176.600 0.068 0.000 1.049 96 K CA 0.593 56.923 56.287 0.073 0.000 0.974 96 K CB 0.576 33.128 32.500 0.086 0.000 0.792 96 K HN 0.525 nan 8.250 nan 0.000 0.463 97 V N 2.841 122.809 119.914 0.089 0.000 2.447 97 V HA 0.142 4.262 4.120 0.000 0.000 0.292 97 V C -1.057 175.086 176.094 0.082 0.000 1.021 97 V CA -1.087 61.261 62.300 0.081 0.000 0.850 97 V CB 1.370 33.253 31.823 0.100 0.000 1.005 97 V HN 0.143 nan 8.190 nan 0.000 0.426 98 D N 2.199 122.629 120.400 0.050 0.000 2.346 98 D HA 0.193 4.833 4.640 0.000 0.000 0.236 98 D C 0.278 176.584 176.300 0.010 0.000 1.259 98 D CA 0.108 54.129 54.000 0.035 0.000 0.898 98 D CB 0.627 41.439 40.800 0.020 0.000 1.178 98 D HN 0.324 nan 8.370 nan 0.000 0.457 99 V N 0.667 120.578 119.914 -0.004 0.000 2.715 99 V HA 0.264 4.384 4.120 0.000 0.000 0.299 99 V C 0.420 176.473 176.094 -0.069 0.000 1.054 99 V CA 0.451 62.719 62.300 -0.054 0.000 1.077 99 V CB 1.024 32.828 31.823 -0.032 0.000 0.972 99 V HN 0.555 nan 8.190 nan 0.000 0.484 100 T N 2.601 117.083 114.554 -0.121 0.000 2.916 100 T HA 0.219 4.569 4.350 0.000 0.000 0.305 100 T C 0.956 175.613 174.700 -0.071 0.000 1.119 100 T CA -0.376 61.675 62.100 -0.081 0.000 1.008 100 T CB 1.867 70.695 68.868 -0.067 0.000 1.129 100 T HN 0.566 nan 8.240 nan 0.000 0.480 101 S N 1.988 117.666 115.700 -0.035 0.000 2.368 101 S HA -0.131 4.339 4.470 0.000 0.000 0.226 101 S C 2.322 176.957 174.600 0.059 0.000 1.044 101 S CA 2.025 60.215 58.200 -0.016 0.000 1.062 101 S CB -0.664 62.528 63.200 -0.014 0.000 0.931 101 S HN 0.943 nan 8.310 nan 0.000 0.440 102 G N 1.500 110.338 108.800 0.063 0.000 2.509 102 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 102 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 102 G C 0.247 175.222 174.900 0.124 0.000 1.124 102 G CA 0.120 45.292 45.100 0.120 0.000 0.776 102 G HN 0.360 nan 8.290 nan 0.000 0.547 103 N N 0.379 119.090 118.700 0.018 0.000 2.439 103 N HA 0.511 5.251 4.740 0.000 0.000 0.249 103 N C -1.022 174.365 175.510 -0.206 0.000 1.003 103 N CA -0.386 52.541 53.050 -0.206 0.000 0.942 103 N CB 0.813 38.950 38.487 -0.583 0.000 1.115 103 N HN 0.515 nan 8.380 nan 0.000 0.505 104 Y N -0.220 120.107 120.300 0.046 0.000 2.717 104 Y HA 0.488 5.038 4.550 0.000 0.000 0.345 104 Y C -1.947 174.334 175.900 0.635 0.000 1.187 104 Y CA -1.674 56.566 58.100 0.234 0.000 1.128 104 Y CB 0.382 38.836 38.460 -0.010 0.000 1.360 104 Y HN 0.379 nan 8.280 nan 0.000 0.467 105 Y N -0.398 120.288 120.300 0.642 0.000 2.545 105 Y HA 0.911 5.461 4.550 0.000 0.000 0.348 105 Y C -0.969 175.256 175.900 0.543 0.000 1.002 105 Y CA -0.832 57.565 58.100 0.494 0.000 1.039 105 Y CB 2.024 40.659 38.460 0.291 0.000 1.271 105 Y HN 0.899 nan 8.280 nan 0.000 0.467 106 T N 1.107 116.042 114.554 0.636 0.000 2.848 106 T HA 0.751 5.101 4.350 0.000 0.000 0.285 106 T C -1.170 173.833 174.700 0.505 0.000 0.995 106 T CA -0.576 61.803 62.100 0.467 0.000 0.970 106 T CB 1.022 70.113 68.868 0.373 0.000 0.976 106 T HN 0.883 nan 8.240 nan 0.000 0.441 107 F N -0.530 119.593 119.950 0.288 0.000 2.588 107 F HA 0.864 5.391 4.527 0.000 0.000 0.314 107 F C -0.790 175.115 175.800 0.176 0.000 1.069 107 F CA -1.126 57.003 58.000 0.215 0.000 0.931 107 F CB 1.526 40.665 39.000 0.231 0.000 1.260 107 F HN 0.532 nan 8.300 nan 0.000 0.465 108 T N 2.271 116.952 114.554 0.213 0.000 2.812 108 T HA 0.498 4.848 4.350 0.000 0.000 0.282 108 T C -0.912 173.846 174.700 0.096 0.000 0.990 108 T CA -0.604 61.519 62.100 0.037 0.000 0.960 108 T CB 1.622 70.539 68.868 0.081 0.000 0.948 108 T HN 0.585 nan 8.240 nan 0.000 0.438 109 V N 5.582 125.433 119.914 -0.105 0.000 2.356 109 V HA 0.157 4.277 4.120 0.000 0.000 0.258 109 V C 1.146 177.193 176.094 -0.078 0.000 1.065 109 V CA -0.011 62.195 62.300 -0.158 0.000 0.935 109 V CB 0.233 31.698 31.823 -0.596 0.000 1.061 109 V HN 0.963 nan 8.190 nan 0.000 0.484 110 M N 3.883 123.532 119.600 0.082 0.000 2.334 110 M HA 0.134 4.614 4.480 0.000 0.000 0.266 110 M C 0.225 176.657 176.300 0.219 0.000 1.082 110 M CA 1.463 56.848 55.300 0.141 0.000 1.141 110 M CB 0.267 32.989 32.600 0.203 0.000 1.380 110 M HN 0.655 nan 8.290 nan 0.000 0.440 111 Y N -0.636 119.714 120.300 0.082 0.000 2.521 111 Y HA 0.599 5.149 4.550 0.000 0.000 0.332 111 Y C -1.987 173.994 175.900 0.136 0.000 1.121 111 Y CA -1.370 56.795 58.100 0.108 0.000 1.037 111 Y CB 1.272 39.780 38.460 0.079 0.000 1.330 111 Y HN -0.106 nan 8.280 nan 0.000 0.452 112 A N 4.410 126.789 122.820 -0.734 0.000 2.540 112 A HA 0.656 4.976 4.320 0.000 0.000 0.297 112 A C -1.798 175.519 177.584 -0.445 0.000 1.056 112 A CA -0.622 51.203 52.037 -0.355 0.000 0.700 112 A CB 1.610 20.710 19.000 0.168 0.000 1.280 112 A HN 0.694 nan 8.150 nan 0.000 0.398 113 D N 0.159 120.494 120.400 -0.108 0.000 2.668 113 D HA 0.426 5.066 4.640 0.000 0.000 0.249 113 D C -0.089 176.309 176.300 0.164 0.000 1.150 113 D CA -0.184 53.834 54.000 0.030 0.000 1.090 113 D CB 0.950 41.846 40.800 0.159 0.000 1.244 113 D HN 0.501 nan 8.370 nan 0.000 0.636 114 D N -1.359 119.111 120.400 0.118 0.000 2.354 114 D HA 0.009 4.649 4.640 0.000 0.000 0.209 114 D C 1.128 177.459 176.300 0.051 0.000 1.015 114 D CA 0.497 54.534 54.000 0.062 0.000 0.867 114 D CB 0.440 41.254 40.800 0.022 0.000 0.933 114 D HN 0.154 nan 8.370 nan 0.000 0.520 115 S N -1.699 114.095 115.700 0.155 0.000 2.679 115 S HA 0.190 4.660 4.470 0.000 0.000 0.258 115 S C 0.458 175.276 174.600 0.363 0.000 1.068 115 S CA -0.257 58.039 58.200 0.159 0.000 1.115 115 S CB 0.389 63.651 63.200 0.103 0.000 1.078 115 S HN 0.064 nan 8.310 nan 0.000 0.603 116 S N 0.256 116.228 115.700 0.454 0.000 2.638 116 S HA 0.941 5.411 4.470 0.000 0.000 0.274 116 S C -0.813 173.954 174.600 0.278 0.000 1.157 116 S CA -0.358 58.100 58.200 0.430 0.000 0.826 116 S CB 1.434 64.826 63.200 0.321 0.000 1.139 116 S HN 1.455 nan 8.310 nan 0.000 0.474 117 A N 0.071 122.968 122.820 0.128 0.000 2.601 117 A HA 0.794 5.114 4.320 0.000 0.000 0.291 117 A C -2.123 175.537 177.584 0.128 0.000 1.075 117 A CA -0.668 51.387 52.037 0.031 0.000 0.671 117 A CB 1.378 20.117 19.000 -0.434 0.000 1.277 117 A HN 1.772 nan 8.150 nan 0.000 0.417 118 L N 1.749 123.087 121.223 0.192 0.000 2.439 118 L HA 0.853 5.193 4.340 0.000 0.000 0.270 118 L C -0.879 176.113 176.870 0.203 0.000 0.972 118 L CA -0.333 54.636 54.840 0.214 0.000 0.836 118 L CB 1.358 43.560 42.059 0.238 0.000 1.255 118 L HN 0.922 nan 8.230 nan 0.000 0.404 119 I N 0.891 121.587 120.570 0.210 0.000 2.892 119 I HA 0.583 4.753 4.170 0.000 0.000 0.306 119 I C -1.417 174.876 176.117 0.293 0.000 1.078 119 I CA -0.627 60.805 61.300 0.220 0.000 1.032 119 I CB 2.194 40.279 38.000 0.141 0.000 1.229 119 I HN 0.780 nan 8.210 nan 0.000 0.435 120 H N 2.804 121.975 119.070 0.170 0.000 2.489 120 H HA 0.491 5.047 4.556 0.000 0.000 0.343 120 H C -1.743 173.606 175.328 0.036 0.000 1.086 120 H CA -0.222 55.818 56.048 -0.014 0.000 1.198 120 H CB 2.069 31.801 29.762 -0.050 0.000 1.490 120 H HN 0.854 nan 8.280 nan 0.000 0.504 121 T N 4.118 118.239 114.554 -0.721 0.000 2.893 121 T HA 0.364 4.715 4.350 0.000 0.000 0.293 121 T C -1.363 173.022 174.700 -0.524 0.000 1.027 121 T CA -0.500 61.378 62.100 -0.370 0.000 0.988 121 T CB 0.479 69.256 68.868 -0.151 0.000 1.043 121 T HN 0.694 nan 8.240 nan 0.000 0.461 122 c N 6.808 125.294 118.600 -0.190 0.000 2.346 122 c HA 0.779 5.349 4.570 0.000 0.000 0.326 122 c C -0.738 173.262 174.090 -0.151 0.000 1.224 122 c CA -0.918 55.294 56.329 -0.195 0.000 1.408 122 c CB -0.585 41.877 42.510 -0.079 0.000 2.089 122 c HN 0.891 nan 8.230 nan 0.000 0.456 123 L N 7.681 128.759 121.223 -0.242 0.000 2.275 123 L HA 0.586 4.926 4.340 0.000 0.000 0.288 123 L C -0.345 176.327 176.870 -0.331 0.000 1.046 123 L CA 0.431 55.183 54.840 -0.147 0.000 0.805 123 L CB 0.453 42.431 42.059 -0.135 0.000 1.193 123 L HN 0.693 nan 8.230 nan 0.000 0.426 124 H N 5.470 124.455 119.070 -0.141 0.000 2.539 124 H HA 0.336 4.892 4.556 0.000 0.000 0.332 124 H C -0.767 174.500 175.328 -0.102 0.000 1.031 124 H CA -0.713 55.177 56.048 -0.263 0.000 1.206 124 H CB 1.700 31.006 29.762 -0.759 0.000 1.446 124 H HN 0.451 nan 8.280 nan 0.000 0.496 125 K N 2.203 122.653 120.400 0.083 0.000 2.762 125 K HA 0.254 4.574 4.320 0.000 0.000 0.180 125 K C -0.057 176.591 176.600 0.080 0.000 1.067 125 K CA -0.285 56.089 56.287 0.146 0.000 0.973 125 K CB 0.493 33.083 32.500 0.150 0.000 1.290 125 K HN 1.136 nan 8.250 nan 0.000 0.604 126 G N 2.959 111.797 108.800 0.064 0.000 2.742 126 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 126 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 126 G C 0.027 174.960 174.900 0.055 0.000 1.143 126 G CA -0.074 45.058 45.100 0.052 0.000 1.064 126 G HN 0.873 nan 8.290 nan 0.000 0.529 127 N N -2.020 116.726 118.700 0.076 0.000 2.929 127 N HA -0.221 4.519 4.740 0.000 0.000 0.234 127 N C 0.674 176.229 175.510 0.076 0.000 0.908 127 N CA 1.763 54.865 53.050 0.087 0.000 0.993 127 N CB -0.455 38.072 38.487 0.067 0.000 1.075 127 N HN 0.682 nan 8.380 nan 0.000 0.603 128 K N 1.600 122.031 120.400 0.053 0.000 2.234 128 K HA 0.170 4.490 4.320 0.000 0.000 0.277 128 K C -1.058 175.547 176.600 0.009 0.000 1.038 128 K CA -0.358 55.947 56.287 0.030 0.000 0.888 128 K CB 0.739 33.246 32.500 0.011 0.000 1.091 128 K HN 0.011 nan 8.250 nan 0.000 0.467 129 D N 3.850 124.249 120.400 -0.002 0.000 2.338 129 D HA 0.045 4.685 4.640 0.000 0.000 0.255 129 D C 0.545 176.778 176.300 -0.111 0.000 1.237 129 D CA -0.153 53.794 54.000 -0.087 0.000 0.883 129 D CB 0.758 41.532 40.800 -0.044 0.000 1.087 129 D HN 0.278 nan 8.370 nan 0.000 0.485 130 L N 2.543 123.667 121.223 -0.164 0.000 2.627 130 L HA 0.308 4.648 4.340 0.000 0.000 0.232 130 L C 1.144 177.934 176.870 -0.134 0.000 1.150 130 L CA 0.326 55.090 54.840 -0.127 0.000 0.917 130 L CB -0.694 41.294 42.059 -0.119 0.000 1.104 130 L HN 0.661 nan 8.230 nan 0.000 0.445 131 G N -0.981 107.732 108.800 -0.146 0.000 2.663 131 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 131 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 131 G C -0.870 173.943 174.900 -0.145 0.000 1.246 131 G CA -1.054 43.976 45.100 -0.117 0.000 0.795 131 G HN -0.029 nan 8.290 nan 0.000 0.627 132 D N -0.325 120.016 120.400 -0.097 0.000 2.417 132 D HA 0.461 5.101 4.640 0.000 0.000 0.250 132 D C 0.315 176.487 176.300 -0.213 0.000 1.166 132 D CA 0.590 54.514 54.000 -0.126 0.000 0.881 132 D CB 1.299 42.101 40.800 0.003 0.000 1.164 132 D HN 0.591 nan 8.370 nan 0.000 0.467 133 L N 3.848 124.826 121.223 -0.409 0.000 2.438 133 L HA 0.367 4.707 4.340 0.000 0.000 0.270 133 L C -1.627 175.026 176.870 -0.362 0.000 0.972 133 L CA -0.753 53.909 54.840 -0.297 0.000 0.831 133 L CB 1.161 43.073 42.059 -0.245 0.000 1.273 133 L HN 0.274 nan 8.230 nan 0.000 0.405 134 Y N 3.627 123.924 120.300 -0.005 0.000 2.335 134 Y HA 0.778 5.328 4.550 0.000 0.000 0.338 134 Y C 0.249 176.257 175.900 0.180 0.000 0.977 134 Y CA -0.500 57.674 58.100 0.123 0.000 1.114 134 Y CB 2.099 40.678 38.460 0.199 0.000 1.182 134 Y HN 0.609 nan 8.280 nan 0.000 0.463 135 A N 2.412 125.454 122.820 0.370 0.000 2.401 135 A HA 0.837 5.157 4.320 0.000 0.000 0.310 135 A C -1.565 176.225 177.584 0.342 0.000 1.075 135 A CA -0.776 51.464 52.037 0.338 0.000 0.746 135 A CB 1.204 20.291 19.000 0.145 0.000 1.277 135 A HN 0.486 nan 8.150 nan 0.000 0.425 136 V N 3.086 123.205 119.914 0.342 0.000 2.347 136 V HA 0.409 4.529 4.120 0.000 0.000 0.280 136 V C -0.265 175.952 176.094 0.205 0.000 1.021 136 V CA -0.138 62.314 62.300 0.253 0.000 0.847 136 V CB 0.751 32.736 31.823 0.270 0.000 0.990 136 V HN 0.721 nan 8.190 nan 0.000 0.444 137 L N 4.513 125.811 121.223 0.125 0.000 2.334 137 L HA 0.718 5.058 4.340 0.000 0.000 0.270 137 L C -0.046 176.995 176.870 0.285 0.000 1.018 137 L CA -0.538 54.387 54.840 0.142 0.000 0.811 137 L CB 1.601 43.590 42.059 -0.118 0.000 1.271 137 L HN 0.558 nan 8.230 nan 0.000 0.443 138 N N 0.248 119.218 118.700 0.450 0.000 2.331 138 N HA 0.286 5.026 4.740 0.000 0.000 0.280 138 N C -0.115 175.666 175.510 0.452 0.000 1.155 138 N CA -0.615 52.708 53.050 0.455 0.000 0.822 138 N CB 2.581 41.230 38.487 0.270 0.000 1.619 138 N HN 0.538 nan 8.380 nan 0.000 0.476 139 R N 0.575 121.204 120.500 0.216 0.000 2.276 139 R HA 0.098 4.438 4.340 0.000 0.000 0.203 139 R C 0.025 176.393 176.300 0.114 0.000 1.017 139 R CA 0.366 56.421 56.100 -0.075 0.000 1.010 139 R CB -0.456 29.656 30.300 -0.314 0.000 0.900 139 R HN 0.484 nan 8.270 nan 0.000 0.469 140 N N 1.088 119.878 118.700 0.150 0.000 2.354 140 N HA 0.036 4.776 4.740 0.000 0.000 0.287 140 N C 0.712 176.176 175.510 -0.077 0.000 1.016 140 N CA -0.091 52.983 53.050 0.039 0.000 0.871 140 N CB 1.706 40.188 38.487 -0.009 0.000 1.299 140 N HN -0.005 nan 8.380 nan 0.000 0.482 141 K N 1.880 121.966 120.400 -0.523 0.000 2.209 141 K HA -0.062 4.258 4.320 0.000 0.000 0.204 141 K C -0.055 176.389 176.600 -0.260 0.000 1.048 141 K CA 1.172 57.053 56.287 -0.676 0.000 0.940 141 K CB 0.259 31.986 32.500 -1.288 0.000 0.729 141 K HN 0.391 nan 8.250 nan 0.000 0.451 142 D N 2.031 122.326 120.400 -0.175 0.000 2.342 142 D HA -0.002 4.638 4.640 0.000 0.000 0.221 142 D C -0.095 176.190 176.300 -0.024 0.000 1.101 142 D CA 0.422 54.376 54.000 -0.077 0.000 0.837 142 D CB 0.694 41.450 40.800 -0.073 0.000 0.938 142 D HN 0.403 nan 8.370 nan 0.000 0.508 143 T N -0.914 113.637 114.554 -0.005 0.000 2.795 143 T HA 0.309 4.659 4.350 0.000 0.000 0.282 143 T C 0.321 175.052 174.700 0.052 0.000 0.980 143 T CA -0.979 61.135 62.100 0.024 0.000 1.012 143 T CB 1.593 70.481 68.868 0.032 0.000 0.936 143 T HN -0.252 nan 8.240 nan 0.000 0.457 144 N N 1.998 120.725 118.700 0.044 0.000 2.508 144 N HA 0.406 5.146 4.740 0.000 0.000 0.264 144 N C 0.263 175.794 175.510 0.035 0.000 1.216 144 N CA -0.317 52.766 53.050 0.055 0.000 0.943 144 N CB 0.548 39.054 38.487 0.032 0.000 1.113 144 N HN 1.007 nan 8.380 nan 0.000 0.447 145 A N 0.879 123.720 122.820 0.035 0.000 2.546 145 A HA 0.439 4.759 4.320 0.000 0.000 0.243 145 A C 1.046 178.538 177.584 -0.153 0.000 1.063 145 A CA 0.153 52.155 52.037 -0.059 0.000 0.757 145 A CB -0.387 18.505 19.000 -0.181 0.000 0.991 145 A HN 0.636 nan 8.150 nan 0.000 0.503 146 G N 0.857 109.593 108.800 -0.107 0.000 2.588 146 G HA2 0.377 4.337 3.960 0.000 0.000 0.281 146 G HA3 0.377 4.337 3.960 0.000 0.000 0.281 146 G C 0.172 174.963 174.900 -0.183 0.000 1.236 146 G CA -0.133 44.902 45.100 -0.108 0.000 0.969 146 G HN 0.633 nan 8.290 nan 0.000 0.504 147 D N -0.465 119.847 120.400 -0.146 0.000 2.182 147 D HA -0.087 4.553 4.640 0.000 0.000 0.201 147 D C 2.358 178.537 176.300 -0.201 0.000 0.986 147 D CA 1.002 54.900 54.000 -0.169 0.000 0.847 147 D CB 0.165 40.898 40.800 -0.111 0.000 0.942 147 D HN 0.452 nan 8.370 nan 0.000 0.467 148 K N 0.270 120.564 120.400 -0.178 0.000 2.057 148 K HA -0.041 4.279 4.320 0.000 0.000 0.206 148 K C 2.197 178.456 176.600 -0.568 0.000 1.050 148 K CA 0.695 56.812 56.287 -0.283 0.000 0.935 148 K CB -0.145 32.293 32.500 -0.104 0.000 0.715 148 K HN 0.046 nan 8.250 nan 0.000 0.439 149 V N 2.396 122.051 119.914 -0.430 0.000 2.358 149 V HA -0.211 3.909 4.120 0.000 0.000 0.246 149 V C 2.069 177.938 176.094 -0.375 0.000 1.047 149 V CA 1.624 63.676 62.300 -0.413 0.000 1.035 149 V CB -0.456 31.294 31.823 -0.122 0.000 0.658 149 V HN 0.284 nan 8.190 nan 0.000 0.452 150 K N 0.519 120.670 120.400 -0.415 0.000 2.209 150 K HA -0.102 4.218 4.320 0.000 0.000 0.204 150 K C 2.180 178.606 176.600 -0.291 0.000 1.048 150 K CA 1.419 57.433 56.287 -0.455 0.000 0.940 150 K CB -0.492 31.669 32.500 -0.565 0.000 0.729 150 K HN 0.576 nan 8.250 nan 0.000 0.451 151 G N 1.173 109.808 108.800 -0.275 0.000 2.430 151 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 151 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 151 G C 1.625 176.415 174.900 -0.184 0.000 1.146 151 G CA 0.686 45.667 45.100 -0.199 0.000 0.793 151 G HN 0.318 nan 8.290 nan 0.000 0.537 152 A N 0.236 122.899 122.820 -0.262 0.000 1.930 152 A HA 0.151 4.471 4.320 0.000 0.000 0.217 152 A C 2.549 180.078 177.584 -0.092 0.000 1.175 152 A CA 1.542 53.469 52.037 -0.184 0.000 0.627 152 A CB -0.470 18.360 19.000 -0.283 0.000 0.815 152 A HN 0.209 nan 8.150 nan 0.000 0.443 153 V N -0.348 119.495 119.914 -0.118 0.000 2.307 153 V HA -0.212 3.908 4.120 0.000 0.000 0.245 153 V C 2.748 178.811 176.094 -0.051 0.000 1.045 153 V CA 2.490 64.746 62.300 -0.073 0.000 1.024 153 V CB -1.116 30.645 31.823 -0.104 0.000 0.651 153 V HN 0.590 nan 8.190 nan 0.000 0.449 154 T N 0.374 114.889 114.554 -0.065 0.000 2.788 154 T HA -0.122 4.228 4.350 0.000 0.000 0.268 154 T C 1.952 176.630 174.700 -0.037 0.000 1.044 154 T CA 1.460 63.533 62.100 -0.044 0.000 1.139 154 T CB -0.377 68.458 68.868 -0.055 0.000 0.867 154 T HN 0.553 nan 8.240 nan 0.000 0.454 155 A N 1.011 123.806 122.820 -0.042 0.000 2.121 155 A HA 0.323 4.643 4.320 0.000 0.000 0.218 155 A C 2.329 179.907 177.584 -0.010 0.000 1.154 155 A CA 1.332 53.356 52.037 -0.022 0.000 0.679 155 A CB -0.573 18.416 19.000 -0.018 0.000 0.795 155 A HN 0.485 nan 8.150 nan 0.000 0.458 156 A N -1.916 120.892 122.820 -0.019 0.000 2.251 156 A HA 0.420 4.740 4.320 0.000 0.000 0.209 156 A C 1.161 178.722 177.584 -0.038 0.000 1.187 156 A CA 0.947 52.971 52.037 -0.021 0.000 0.823 156 A CB -0.444 18.531 19.000 -0.041 0.000 0.846 156 A HN 0.879 nan 8.150 nan 0.000 0.486 157 S N -2.085 113.597 115.700 -0.029 0.000 3.450 157 S HA -0.124 4.346 4.470 0.000 0.000 0.288 157 S C 0.066 174.649 174.600 -0.028 0.000 1.256 157 S CA 0.935 59.122 58.200 -0.022 0.000 0.910 157 S CB -2.156 61.037 63.200 -0.012 0.000 1.090 157 S HN 0.540 nan 8.310 nan 0.000 0.630 158 L N 0.747 121.948 121.223 -0.036 0.000 2.331 158 L HA 0.601 4.941 4.340 0.000 0.000 0.268 158 L C 0.382 177.285 176.870 0.055 0.000 1.015 158 L CA -0.942 53.893 54.840 -0.007 0.000 0.807 158 L CB 0.759 42.803 42.059 -0.025 0.000 1.293 158 L HN -0.064 nan 8.230 nan 0.000 0.451 159 K N 0.513 120.978 120.400 0.107 0.000 2.358 159 K HA 0.235 4.555 4.320 0.000 0.000 0.260 159 K C 0.132 176.876 176.600 0.240 0.000 0.956 159 K CA -0.524 55.839 56.287 0.127 0.000 0.834 159 K CB 1.961 34.510 32.500 0.082 0.000 1.102 159 K HN 0.397 nan 8.250 nan 0.000 0.431 160 F N 2.694 122.652 119.950 0.014 0.000 2.269 160 F HA -0.207 4.321 4.527 0.000 0.000 0.301 160 F C 2.076 177.938 175.800 0.103 0.000 1.082 160 F CA 1.711 59.674 58.000 -0.062 0.000 1.360 160 F CB 0.184 39.050 39.000 -0.222 0.000 1.041 160 F HN 0.579 nan 8.300 nan 0.000 0.512 161 S N -1.436 114.365 115.700 0.169 0.000 2.474 161 S HA -0.133 4.338 4.470 0.000 0.000 0.235 161 S C 1.359 175.973 174.600 0.023 0.000 0.997 161 S CA 1.117 59.369 58.200 0.085 0.000 0.949 161 S CB -0.377 62.871 63.200 0.080 0.000 0.766 161 S HN 0.335 nan 8.310 nan 0.000 0.517 162 D N 0.263 120.693 120.400 0.049 0.000 2.340 162 D HA 0.295 4.936 4.640 0.000 0.000 0.220 162 D C -0.334 175.881 176.300 -0.141 0.000 1.039 162 D CA -0.010 53.971 54.000 -0.032 0.000 0.866 162 D CB -0.132 40.650 40.800 -0.030 0.000 0.913 162 D HN 0.329 nan 8.370 nan 0.000 0.523 163 F N 0.533 120.262 119.950 -0.367 0.000 2.382 163 F HA 0.319 4.846 4.527 0.000 0.000 0.331 163 F C 0.891 176.401 175.800 -0.483 0.000 1.121 163 F CA -0.475 57.221 58.000 -0.507 0.000 1.183 163 F CB 0.801 39.283 39.000 -0.862 0.000 1.207 163 F HN -0.305 nan 8.300 nan 0.000 0.555 164 I N 1.716 121.999 120.570 -0.480 0.000 2.354 164 I HA 0.184 4.354 4.170 0.000 0.000 0.292 164 I C -0.171 175.766 176.117 -0.301 0.000 0.989 164 I CA -0.480 60.548 61.300 -0.453 0.000 1.188 164 I CB 1.663 39.241 38.000 -0.704 0.000 1.342 164 I HN 0.397 nan 8.210 nan 0.000 0.457 165 S N 2.902 118.548 115.700 -0.091 0.000 2.489 165 S HA 0.151 4.621 4.470 0.000 0.000 0.277 165 S C 1.181 175.855 174.600 0.124 0.000 1.230 165 S CA -0.442 57.784 58.200 0.043 0.000 1.053 165 S CB 0.699 63.935 63.200 0.059 0.000 0.955 165 S HN 0.795 nan 8.310 nan 0.000 0.488 166 T N 2.399 117.082 114.554 0.214 0.000 3.113 166 T HA 0.054 4.404 4.350 0.000 0.000 0.256 166 T C 1.563 176.370 174.700 0.178 0.000 1.131 166 T CA 0.444 62.689 62.100 0.242 0.000 1.074 166 T CB -0.217 68.836 68.868 0.308 0.000 0.944 166 T HN 0.615 nan 8.240 nan 0.000 0.516 167 K N 1.658 122.144 120.400 0.144 0.000 2.228 167 K HA -0.168 4.152 4.320 0.000 0.000 0.205 167 K C 1.056 177.710 176.600 0.089 0.000 1.045 167 K CA 1.749 58.101 56.287 0.107 0.000 0.931 167 K CB -0.374 32.178 32.500 0.087 0.000 0.727 167 K HN 0.245 nan 8.250 nan 0.000 0.458 168 D N -0.753 119.699 120.400 0.085 0.000 2.462 168 D HA 0.130 4.770 4.640 0.000 0.000 0.221 168 D C -0.401 175.939 176.300 0.066 0.000 1.173 168 D CA 0.065 54.105 54.000 0.066 0.000 0.831 168 D CB 0.037 40.868 40.800 0.052 0.000 1.001 168 D HN 0.323 nan 8.370 nan 0.000 0.499 169 N N 0.793 119.544 118.700 0.085 0.000 2.276 169 N HA -0.013 4.727 4.740 0.000 0.000 0.212 169 N C -0.176 175.376 175.510 0.070 0.000 1.127 169 N CA -0.204 52.888 53.050 0.070 0.000 0.834 169 N CB 0.351 38.887 38.487 0.082 0.000 1.014 169 N HN -0.242 nan 8.380 nan 0.000 0.491 170 K N 0.650 121.095 120.400 0.075 0.000 3.278 170 K HA -0.172 4.148 4.320 0.000 0.000 0.270 170 K C -0.624 176.047 176.600 0.119 0.000 0.955 170 K CA 0.197 56.533 56.287 0.081 0.000 0.723 170 K CB -2.503 30.036 32.500 0.065 0.000 1.382 170 K HN 0.363 nan 8.250 nan 0.000 0.461 171 c N 0.151 118.815 118.600 0.107 0.000 2.649 171 c HA 0.387 4.957 4.570 0.000 0.000 0.377 171 c C 1.036 175.025 174.090 -0.169 0.000 1.321 171 c CA -0.371 55.967 56.329 0.015 0.000 2.368 171 c CB 0.711 43.196 42.510 -0.041 0.000 2.597 171 c HN 0.483 nan 8.230 nan 0.000 0.678 172 E N -0.245 119.563 120.200 -0.654 0.000 2.304 172 E HA 0.576 4.926 4.350 0.000 0.000 0.277 172 E C -1.694 174.417 176.600 -0.815 0.000 0.898 172 E CA -0.292 55.751 56.400 -0.595 0.000 0.764 172 E CB 0.813 30.123 29.700 -0.649 0.000 1.216 172 E HN 0.527 nan 8.360 nan 0.000 0.419 173 Y N 0.990 121.126 120.300 -0.272 0.000 2.549 173 Y HA 0.514 5.064 4.550 0.000 0.000 0.339 173 Y C -0.109 175.529 175.900 -0.437 0.000 1.053 173 Y CA -1.082 56.759 58.100 -0.432 0.000 1.105 173 Y CB 1.712 40.068 38.460 -0.174 0.000 1.258 173 Y HN 0.321 nan 8.280 nan 0.000 0.478 174 D N 0.418 120.498 120.400 -0.534 0.000 2.441 174 D HA 0.272 4.912 4.640 0.000 0.000 0.287 174 D C -0.239 175.969 176.300 -0.153 0.000 1.198 174 D CA -0.141 53.726 54.000 -0.222 0.000 0.894 174 D CB -0.189 40.582 40.800 -0.048 0.000 1.070 174 D HN 0.633 nan 8.370 nan 0.000 0.499 175 N N 0.526 119.166 118.700 -0.100 0.000 2.331 175 N HA -0.122 4.618 4.740 0.000 0.000 0.180 175 N C 1.932 177.410 175.510 -0.053 0.000 1.019 175 N CA 0.582 53.579 53.050 -0.088 0.000 0.881 175 N CB 0.504 38.945 38.487 -0.077 0.000 0.972 175 N HN 0.227 nan 8.380 nan 0.000 0.435 176 V N 0.403 120.297 119.914 -0.033 0.000 2.261 176 V HA -0.247 3.873 4.120 0.000 0.000 0.246 176 V C 1.971 178.058 176.094 -0.012 0.000 1.047 176 V CA 2.007 64.293 62.300 -0.022 0.000 1.015 176 V CB -0.515 31.299 31.823 -0.016 0.000 0.642 176 V HN 0.214 nan 8.190 nan 0.000 0.446 177 S N -0.098 115.605 115.700 0.004 0.000 2.383 177 S HA -0.051 4.420 4.470 0.000 0.000 0.227 177 S C 1.843 176.469 174.600 0.043 0.000 1.026 177 S CA 1.721 59.922 58.200 0.002 0.000 0.981 177 S CB -0.424 62.766 63.200 -0.017 0.000 0.818 177 S HN 0.580 nan 8.310 nan 0.000 0.472 178 L N 0.933 122.203 121.223 0.078 0.000 2.012 178 L HA -0.199 4.141 4.340 0.000 0.000 0.210 178 L C 2.356 179.249 176.870 0.038 0.000 1.073 178 L CA 1.520 56.412 54.840 0.087 0.000 0.748 178 L CB -0.312 41.751 42.059 0.007 0.000 0.891 178 L HN 0.269 nan 8.230 nan 0.000 0.431 179 K N -0.636 119.761 120.400 -0.004 0.000 2.148 179 K HA -0.105 4.215 4.320 0.000 0.000 0.204 179 K C 2.040 178.642 176.600 0.005 0.000 1.050 179 K CA 1.532 57.811 56.287 -0.013 0.000 0.942 179 K CB 0.034 32.511 32.500 -0.039 0.000 0.724 179 K HN 0.358 nan 8.250 nan 0.000 0.446 180 S N 0.583 116.286 115.700 0.005 0.000 2.470 180 S HA 0.025 4.495 4.470 0.000 0.000 0.225 180 S C 1.730 176.341 174.600 0.018 0.000 1.006 180 S CA 0.405 58.608 58.200 0.005 0.000 0.934 180 S CB -0.164 63.032 63.200 -0.007 0.000 0.778 180 S HN 0.148 nan 8.310 nan 0.000 0.517 181 L N 0.675 121.917 121.223 0.032 0.000 2.465 181 L HA 0.056 4.396 4.340 0.000 0.000 0.224 181 L C 1.965 178.878 176.870 0.072 0.000 1.145 181 L CA 0.167 55.038 54.840 0.051 0.000 0.834 181 L CB -0.494 41.617 42.059 0.087 0.000 0.944 181 L HN 0.265 nan 8.230 nan 0.000 0.451 182 L N 0.177 121.439 121.223 0.065 0.000 2.127 182 L HA -0.186 4.154 4.340 0.000 0.000 0.211 182 L C 2.703 179.613 176.870 0.066 0.000 1.089 182 L CA 2.382 57.267 54.840 0.074 0.000 0.757 182 L CB -1.076 41.019 42.059 0.060 0.000 0.899 182 L HN 0.434 nan 8.230 nan 0.000 0.434 183 T N -4.564 110.019 114.554 0.049 0.000 3.081 183 T HA 0.060 4.410 4.350 0.000 0.000 0.250 183 T C 1.052 175.777 174.700 0.042 0.000 1.100 183 T CA -0.264 61.861 62.100 0.041 0.000 1.038 183 T CB 0.213 69.098 68.868 0.028 0.000 0.962 183 T HN -0.058 nan 8.240 nan 0.000 0.516 184 K N 0.000 120.429 120.400 0.049 0.000 2.780 184 K HA 0.000 4.320 4.320 0.000 0.000 0.191 184 K CA 0.000 56.317 56.287 0.049 0.000 0.838 184 K CB 0.000 32.529 32.500 0.048 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543