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 3kpr_1_J DATA FIRST_RESID 3 DATA SEQUENCE GVSQSPRYKV AKRGQDVALR cDPISGHVSL FWYQQALGQG PEFLTYFQNE DATA SEQUENCE AQLDKSGLPS DRFFAERPEG SVSTLKIQRT QQEDSAVYLc ASSLGQAYXX DATA SEQUENCE XXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VSTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 3 G C 0.000 174.831 174.900 -0.115 0.000 0.946 3 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 4 V N 2.522 122.389 119.914 -0.078 0.000 2.383 4 V HA 0.721 4.842 4.120 0.001 0.000 0.275 4 V C 0.374 176.446 176.094 -0.037 0.000 1.036 4 V CA -0.291 61.974 62.300 -0.059 0.000 0.889 4 V CB 0.855 32.663 31.823 -0.026 0.000 0.985 4 V HN 0.572 nan 8.190 nan 0.000 0.459 5 S N 4.363 120.035 115.700 -0.046 0.000 2.599 5 S HA 0.835 5.306 4.470 0.001 0.000 0.294 5 S C -1.024 173.559 174.600 -0.029 0.000 1.094 5 S CA -0.956 57.226 58.200 -0.030 0.000 0.931 5 S CB 2.390 65.575 63.200 -0.025 0.000 1.093 5 S HN 0.651 nan 8.310 nan 0.000 0.488 6 Q N 0.504 120.294 119.800 -0.016 0.000 2.345 6 Q HA 0.682 5.023 4.340 0.001 0.000 0.275 6 Q C -1.532 174.469 176.000 0.002 0.000 1.063 6 Q CA -0.744 55.061 55.803 0.004 0.000 0.819 6 Q CB 2.515 31.262 28.738 0.015 0.000 1.356 6 Q HN 0.962 nan 8.270 nan 0.000 0.418 7 S N 0.589 116.303 115.700 0.024 0.000 2.540 7 S HA 0.750 5.221 4.470 0.001 0.000 0.275 7 S C -2.818 171.792 174.600 0.017 0.000 1.123 7 S CA -1.333 56.872 58.200 0.010 0.000 0.907 7 S CB 2.099 65.308 63.200 0.015 0.000 1.081 7 S HN 0.325 nan 8.310 nan 0.000 0.476 8 P HA 0.414 nan 4.420 nan 0.000 0.276 8 P C 0.415 177.645 177.300 -0.117 0.000 1.261 8 P CA -0.639 62.442 63.100 -0.033 0.000 0.800 8 P CB 0.780 32.475 31.700 -0.008 0.000 1.066 9 R N -0.412 119.966 120.500 -0.203 0.000 2.075 9 R HA -0.007 4.334 4.340 0.001 0.000 0.232 9 R C 0.290 176.146 176.300 -0.741 0.000 1.126 9 R CA 1.549 57.389 56.100 -0.433 0.000 0.963 9 R CB -0.559 29.486 30.300 -0.425 0.000 0.858 9 R HN 0.583 nan 8.270 nan 0.000 0.435 10 Y N -0.856 119.147 120.300 -0.496 0.000 2.477 10 Y HA 0.405 4.955 4.550 0.001 0.000 0.347 10 Y C -0.331 175.442 175.900 -0.211 0.000 0.981 10 Y CA -1.168 56.621 58.100 -0.518 0.000 1.033 10 Y CB 2.042 39.990 38.460 -0.853 0.000 1.245 10 Y HN -0.303 nan 8.280 nan 0.000 0.455 11 K N 1.470 121.926 120.400 0.093 0.000 2.535 11 K HA 0.643 4.964 4.320 0.001 0.000 0.250 11 K C -2.262 174.504 176.600 0.275 0.000 0.948 11 K CA -0.599 55.784 56.287 0.160 0.000 0.796 11 K CB 1.976 34.522 32.500 0.076 0.000 1.216 11 K HN 0.497 nan 8.250 nan 0.000 0.432 12 V N 3.440 123.472 119.914 0.197 0.000 2.427 12 V HA 0.908 5.029 4.120 0.001 0.000 0.286 12 V C -1.008 175.145 176.094 0.099 0.000 1.034 12 V CA -0.118 62.256 62.300 0.122 0.000 0.893 12 V CB 1.181 33.020 31.823 0.026 0.000 0.982 12 V HN 0.922 nan 8.190 nan 0.000 0.452 13 A N 6.038 128.916 122.820 0.097 0.000 2.414 13 A HA 0.658 4.979 4.320 0.001 0.000 0.306 13 A C -0.621 177.015 177.584 0.087 0.000 1.054 13 A CA -0.858 51.226 52.037 0.078 0.000 0.724 13 A CB 1.435 20.467 19.000 0.054 0.000 1.267 13 A HN 0.837 nan 8.150 nan 0.000 0.418 14 K N 1.260 121.707 120.400 0.078 0.000 2.270 14 K HA 0.212 4.532 4.320 0.001 0.000 0.276 14 K C 0.299 176.934 176.600 0.058 0.000 1.023 14 K CA -0.472 55.861 56.287 0.077 0.000 0.955 14 K CB 0.505 33.046 32.500 0.069 0.000 0.975 14 K HN 0.753 nan 8.250 nan 0.000 0.471 15 R N 2.031 122.567 120.500 0.061 0.000 2.473 15 R HA -0.036 4.305 4.340 0.001 0.000 0.315 15 R C 0.450 176.769 176.300 0.033 0.000 0.972 15 R CA 1.528 57.658 56.100 0.050 0.000 1.047 15 R CB -0.236 30.097 30.300 0.054 0.000 0.932 15 R HN 0.981 nan 8.270 nan 0.000 0.411 16 G N 2.622 111.435 108.800 0.022 0.000 2.184 16 G HA2 -0.271 3.690 3.960 0.001 0.000 0.206 16 G HA3 -0.271 3.690 3.960 0.001 0.000 0.206 16 G C -0.062 174.837 174.900 -0.001 0.000 0.995 16 G CA 0.099 45.205 45.100 0.009 0.000 0.651 16 G HN 0.625 nan 8.290 nan 0.000 0.511 17 Q N 1.033 120.834 119.800 0.001 0.000 2.259 17 Q HA 0.447 4.787 4.340 0.001 0.000 0.249 17 Q C -0.818 175.163 176.000 -0.032 0.000 0.914 17 Q CA -0.612 55.187 55.803 -0.006 0.000 0.904 17 Q CB 0.590 29.335 28.738 0.011 0.000 1.213 17 Q HN 0.285 nan 8.270 nan 0.000 0.428 18 D N 2.585 122.960 120.400 -0.041 0.000 2.302 18 D HA 0.285 4.926 4.640 0.001 0.000 0.248 18 D C -0.381 175.876 176.300 -0.072 0.000 1.094 18 D CA -0.050 53.908 54.000 -0.070 0.000 0.897 18 D CB 1.441 42.202 40.800 -0.064 0.000 1.200 18 D HN 0.406 nan 8.370 nan 0.000 0.429 19 V N -2.068 117.779 119.914 -0.113 0.000 2.962 19 V HA 0.896 5.017 4.120 0.001 0.000 0.313 19 V C -0.920 175.088 176.094 -0.143 0.000 1.099 19 V CA -1.140 61.094 62.300 -0.110 0.000 0.971 19 V CB 1.794 33.550 31.823 -0.112 0.000 1.028 19 V HN 0.604 nan 8.190 nan 0.000 0.430 20 A N 4.495 127.251 122.820 -0.107 0.000 2.330 20 A HA 0.881 5.202 4.320 0.001 0.000 0.313 20 A C -0.786 176.741 177.584 -0.095 0.000 1.124 20 A CA -0.689 51.284 52.037 -0.106 0.000 0.774 20 A CB 1.007 19.974 19.000 -0.056 0.000 1.198 20 A HN 1.028 nan 8.150 nan 0.000 0.465 21 L N 2.689 123.831 121.223 -0.134 0.000 2.305 21 L HA 0.595 4.936 4.340 0.001 0.000 0.284 21 L C 0.387 177.324 176.870 0.110 0.000 1.013 21 L CA -0.514 54.303 54.840 -0.038 0.000 0.819 21 L CB 1.437 43.422 42.059 -0.124 0.000 1.227 21 L HN 0.815 nan 8.230 nan 0.000 0.417 22 R N 2.546 123.141 120.500 0.159 0.000 2.460 22 R HA 0.600 4.941 4.340 0.001 0.000 0.303 22 R C -1.385 175.029 176.300 0.190 0.000 0.968 22 R CA -0.349 55.848 56.100 0.163 0.000 0.889 22 R CB 1.865 32.206 30.300 0.068 0.000 1.123 22 R HN 0.761 nan 8.270 nan 0.000 0.455 23 c N 3.386 122.082 118.600 0.159 0.000 2.441 23 c HA 0.467 5.037 4.570 0.001 0.000 0.318 23 c C -1.119 172.942 174.090 -0.048 0.000 1.222 23 c CA -0.577 55.748 56.329 -0.006 0.000 1.474 23 c CB 1.089 43.460 42.510 -0.231 0.000 2.125 23 c HN 0.909 nan 8.230 nan 0.000 0.479 24 D N 7.287 127.648 120.400 -0.064 0.000 2.460 24 D HA 0.447 5.088 4.640 0.001 0.000 0.232 24 D C -2.118 174.125 176.300 -0.094 0.000 1.079 24 D CA -0.736 53.222 54.000 -0.070 0.000 0.864 24 D CB 1.637 42.406 40.800 -0.052 0.000 1.048 24 D HN 0.500 nan 8.370 nan 0.000 0.523 25 P HA 0.208 nan 4.420 nan 0.000 0.277 25 P C -0.041 177.168 177.300 -0.152 0.000 1.271 25 P CA -0.544 62.488 63.100 -0.114 0.000 0.795 25 P CB 1.173 32.821 31.700 -0.087 0.000 1.101 26 I N 0.159 120.580 120.570 -0.248 0.000 2.618 26 I HA -0.017 4.154 4.170 0.001 0.000 0.284 26 I C 1.409 177.338 176.117 -0.313 0.000 1.146 26 I CA 0.198 61.260 61.300 -0.396 0.000 1.425 26 I CB 0.116 37.636 38.000 -0.799 0.000 1.383 26 I HN 0.290 nan 8.210 nan 0.000 0.562 27 S N 4.740 120.312 115.700 -0.214 0.000 2.544 27 S HA 0.290 4.761 4.470 0.001 0.000 0.290 27 S C 1.051 175.601 174.600 -0.084 0.000 1.276 27 S CA 0.657 58.784 58.200 -0.120 0.000 1.075 27 S CB -0.030 63.113 63.200 -0.094 0.000 0.849 27 S HN 1.059 nan 8.310 nan 0.000 0.494 28 G N 3.983 112.778 108.800 -0.008 0.000 2.213 28 G HA2 -0.189 3.772 3.960 0.001 0.000 0.236 28 G HA3 -0.189 3.772 3.960 0.001 0.000 0.236 28 G C -0.157 174.848 174.900 0.176 0.000 0.991 28 G CA 0.024 45.161 45.100 0.061 0.000 0.629 28 G HN 0.791 nan 8.290 nan 0.000 0.517 29 H N 0.961 120.017 119.070 -0.023 0.000 2.944 29 H HA 0.468 5.025 4.556 0.001 0.000 0.278 29 H C 1.824 177.161 175.328 0.016 0.000 1.083 29 H CA 0.292 56.347 56.048 0.010 0.000 1.479 29 H CB 1.299 31.073 29.762 0.020 0.000 1.486 29 H HN 0.043 nan 8.280 nan 0.000 0.493 30 V N 2.208 122.180 119.914 0.095 0.000 2.407 30 V HA -0.159 3.961 4.120 0.001 0.000 0.248 30 V C 0.949 177.069 176.094 0.043 0.000 1.055 30 V CA 1.465 63.801 62.300 0.060 0.000 1.049 30 V CB -0.186 31.677 31.823 0.068 0.000 0.662 30 V HN 0.524 nan 8.190 nan 0.000 0.455 31 S N 0.163 115.922 115.700 0.099 0.000 2.508 31 S HA 0.696 5.167 4.470 0.001 0.000 0.284 31 S C -0.606 174.020 174.600 0.043 0.000 1.192 31 S CA -0.234 58.024 58.200 0.096 0.000 1.070 31 S CB 1.764 65.174 63.200 0.349 0.000 1.004 31 S HN 0.313 nan 8.310 nan 0.000 0.493 32 L N 3.613 124.721 121.223 -0.192 0.000 2.438 32 L HA 0.641 4.982 4.340 0.001 0.000 0.270 32 L C -1.998 174.795 176.870 -0.128 0.000 0.972 32 L CA -0.580 54.210 54.840 -0.084 0.000 0.831 32 L CB 0.910 42.908 42.059 -0.101 0.000 1.273 32 L HN 0.569 nan 8.230 nan 0.000 0.405 33 F N 2.659 122.673 119.950 0.106 0.000 2.495 33 F HA 0.469 4.996 4.527 0.001 0.000 0.327 33 F C -0.802 174.951 175.800 -0.078 0.000 1.103 33 F CA -0.347 57.742 58.000 0.147 0.000 0.949 33 F CB 1.496 40.623 39.000 0.213 0.000 1.142 33 F HN 0.347 nan 8.300 nan 0.000 0.457 34 W N 2.600 123.956 121.300 0.092 0.000 2.520 34 W HA 0.610 5.272 4.660 0.002 0.000 0.323 34 W C -1.186 175.249 176.519 -0.139 0.000 1.062 34 W CA -0.528 56.858 57.345 0.068 0.000 1.215 34 W CB 1.199 30.695 29.460 0.060 0.000 1.340 34 W HN 0.349 nan 8.180 nan 0.000 0.516 35 Y N 1.115 121.703 120.300 0.480 0.000 2.536 35 Y HA 0.361 4.912 4.550 0.001 0.000 0.347 35 Y C -0.156 175.909 175.900 0.275 0.000 1.000 35 Y CA -1.286 57.015 58.100 0.334 0.000 1.051 35 Y CB 2.252 40.916 38.460 0.338 0.000 1.259 35 Y HN 0.249 nan 8.280 nan 0.000 0.468 36 Q N 2.342 122.307 119.800 0.275 0.000 2.330 36 Q HA 0.344 4.685 4.340 0.001 0.000 0.269 36 Q C -1.583 174.398 176.000 -0.031 0.000 1.022 36 Q CA -0.873 54.915 55.803 -0.025 0.000 0.796 36 Q CB 1.844 30.541 28.738 -0.068 0.000 1.271 36 Q HN 0.778 nan 8.270 nan 0.000 0.450 37 Q N 2.711 122.432 119.800 -0.131 0.000 2.401 37 Q HA 0.582 4.923 4.340 0.001 0.000 0.260 37 Q C -1.472 174.471 176.000 -0.094 0.000 1.034 37 Q CA -0.362 55.395 55.803 -0.077 0.000 0.737 37 Q CB 1.533 30.233 28.738 -0.063 0.000 1.227 37 Q HN 0.748 nan 8.270 nan 0.000 0.488 38 A N 3.797 126.584 122.820 -0.054 0.000 2.371 38 A HA 0.299 4.620 4.320 0.001 0.000 0.257 38 A C -0.315 177.266 177.584 -0.006 0.000 1.089 38 A CA -0.538 51.484 52.037 -0.024 0.000 0.794 38 A CB 0.424 19.424 19.000 0.000 0.000 1.029 38 A HN 0.901 nan 8.150 nan 0.000 0.488 39 L N 1.911 123.144 121.223 0.016 0.000 2.584 39 L HA 0.341 4.681 4.340 0.001 0.000 0.272 39 L C 1.365 178.249 176.870 0.023 0.000 1.195 39 L CA 1.653 56.509 54.840 0.026 0.000 0.920 39 L CB 0.160 42.251 42.059 0.054 0.000 1.173 39 L HN 1.312 nan 8.230 nan 0.000 0.489 40 G N 2.610 111.417 108.800 0.013 0.000 2.157 40 G HA2 -0.226 3.734 3.960 0.001 0.000 0.248 40 G HA3 -0.226 3.734 3.960 0.001 0.000 0.248 40 G C 0.066 174.966 174.900 0.000 0.000 0.979 40 G CA 0.016 45.122 45.100 0.010 0.000 0.650 40 G HN 0.579 nan 8.290 nan 0.000 0.529 41 Q N -0.728 119.067 119.800 -0.007 0.000 2.458 41 Q HA 0.606 4.946 4.340 0.001 0.000 0.282 41 Q C 0.554 176.536 176.000 -0.029 0.000 1.106 41 Q CA -0.528 55.267 55.803 -0.012 0.000 0.814 41 Q CB 1.892 30.628 28.738 -0.002 0.000 1.425 41 Q HN 0.424 nan 8.270 nan 0.000 0.437 42 G N 1.155 109.936 108.800 -0.032 0.000 2.539 42 G HA2 0.403 4.364 3.960 0.001 0.000 0.258 42 G HA3 0.403 4.364 3.960 0.001 0.000 0.258 42 G C -2.469 172.411 174.900 -0.034 0.000 1.202 42 G CA -0.831 44.236 45.100 -0.054 0.000 0.851 42 G HN 0.282 nan 8.290 nan 0.000 0.556 43 P HA 0.147 nan 4.420 nan 0.000 0.269 43 P C -0.418 176.970 177.300 0.147 0.000 1.209 43 P CA 0.237 63.346 63.100 0.015 0.000 0.776 43 P CB 0.793 32.427 31.700 -0.111 0.000 0.876 44 E N 1.227 121.572 120.200 0.241 0.000 2.199 44 E HA 0.291 4.642 4.350 0.001 0.000 0.269 44 E C -0.703 176.143 176.600 0.409 0.000 0.899 44 E CA -0.914 55.660 56.400 0.291 0.000 0.772 44 E CB 1.224 31.013 29.700 0.149 0.000 1.155 44 E HN 0.333 nan 8.360 nan 0.000 0.408 45 F N 3.189 123.287 119.950 0.246 0.000 2.572 45 F HA 0.009 4.537 4.527 0.001 0.000 0.370 45 F C -0.006 175.788 175.800 -0.010 0.000 1.103 45 F CA 0.513 58.494 58.000 -0.031 0.000 1.286 45 F CB 0.370 39.364 39.000 -0.010 0.000 1.105 45 F HN 0.465 nan 8.300 nan 0.000 0.583 46 L N 2.610 123.276 121.223 -0.928 0.000 2.488 46 L HA 0.266 4.607 4.340 0.001 0.000 0.186 46 L C 0.593 176.837 176.870 -1.043 0.000 1.124 46 L CA 0.491 54.915 54.840 -0.694 0.000 0.838 46 L CB 0.088 42.020 42.059 -0.212 0.000 1.107 46 L HN 0.675 nan 8.230 nan 0.000 0.494 47 T N -1.964 111.987 114.554 -1.005 0.000 2.853 47 T HA 0.404 4.755 4.350 0.001 0.000 0.311 47 T C -2.214 172.412 174.700 -0.123 0.000 1.307 47 T CA -0.365 61.410 62.100 -0.541 0.000 1.019 47 T CB 1.538 70.238 68.868 -0.280 0.000 1.264 47 T HN 0.018 nan 8.240 nan 0.000 0.497 48 Y N 2.683 122.940 120.300 -0.072 0.000 2.425 48 Y HA 0.745 5.295 4.550 0.001 0.000 0.344 48 Y C -2.065 173.620 175.900 -0.358 0.000 0.969 48 Y CA -1.519 56.524 58.100 -0.094 0.000 1.052 48 Y CB 1.194 39.661 38.460 0.012 0.000 1.215 48 Y HN 0.607 nan 8.280 nan 0.000 0.451 49 F N 4.755 124.092 119.950 -1.022 0.000 2.467 49 F HA 0.373 4.900 4.527 0.001 0.000 0.336 49 F C -0.131 174.932 175.800 -1.229 0.000 1.123 49 F CA -0.636 56.850 58.000 -0.856 0.000 0.964 49 F CB 1.835 40.592 39.000 -0.405 0.000 1.136 49 F HN 0.467 nan 8.300 nan 0.000 0.447 50 Q N 4.771 124.191 119.800 -0.634 0.000 2.398 50 Q HA 0.326 4.667 4.340 0.001 0.000 0.251 50 Q C 0.049 175.997 176.000 -0.086 0.000 0.999 50 Q CA 0.052 55.695 55.803 -0.266 0.000 0.874 50 Q CB 0.349 29.070 28.738 -0.029 0.000 1.215 50 Q HN 0.971 nan 8.270 nan 0.000 0.470 51 N N 1.275 119.940 118.700 -0.058 0.000 1.293 51 N HA -0.358 4.383 4.740 0.001 0.000 0.140 51 N C 0.454 175.959 175.510 -0.008 0.000 0.753 51 N CA 1.707 54.742 53.050 -0.024 0.000 0.979 51 N CB -0.775 37.710 38.487 -0.004 0.000 1.228 51 N HN 0.829 nan 8.380 nan 0.000 0.509 52 E N 1.445 121.652 120.200 0.011 0.000 2.435 52 E HA 0.155 4.505 4.350 0.001 0.000 0.195 52 E C 0.059 176.741 176.600 0.136 0.000 1.029 52 E CA 0.955 57.377 56.400 0.036 0.000 0.865 52 E CB 0.091 29.799 29.700 0.013 0.000 0.833 52 E HN 0.566 nan 8.360 nan 0.000 0.510 53 A N 1.674 124.550 122.820 0.094 0.000 2.320 53 A HA 0.206 4.527 4.320 0.001 0.000 0.287 53 A C -0.075 177.483 177.584 -0.044 0.000 1.181 53 A CA -0.446 51.619 52.037 0.047 0.000 0.831 53 A CB 0.403 19.405 19.000 0.004 0.000 1.102 53 A HN 0.222 nan 8.150 nan 0.000 0.513 54 Q N 3.055 122.759 119.800 -0.159 0.000 2.472 54 Q HA 0.338 4.678 4.340 0.001 0.000 0.227 54 Q C -0.064 175.764 176.000 -0.287 0.000 1.156 54 Q CA -0.088 55.380 55.803 -0.558 0.000 0.924 54 Q CB 0.095 28.462 28.738 -0.617 0.000 1.354 54 Q HN 0.848 nan 8.270 nan 0.000 0.525 55 L N 1.846 122.944 121.223 -0.208 0.000 2.477 55 L HA 0.242 4.583 4.340 0.001 0.000 0.220 55 L C 0.185 177.071 176.870 0.028 0.000 1.106 55 L CA 0.211 55.031 54.840 -0.033 0.000 0.851 55 L CB 0.419 42.511 42.059 0.054 0.000 0.994 55 L HN 0.488 nan 8.230 nan 0.000 0.462 56 D N 0.714 121.144 120.400 0.050 0.000 2.616 56 D HA 0.133 4.773 4.640 0.001 0.000 0.238 56 D C -0.236 176.145 176.300 0.135 0.000 1.354 56 D CA -0.362 53.720 54.000 0.138 0.000 0.970 56 D CB 1.084 42.021 40.800 0.229 0.000 1.369 56 D HN 0.065 nan 8.370 nan 0.000 0.585 57 K N 1.672 122.103 120.400 0.051 0.000 2.896 57 K HA 0.196 4.517 4.320 0.001 0.000 0.210 57 K C 0.455 177.071 176.600 0.028 0.000 1.116 57 K CA -0.421 55.852 56.287 -0.022 0.000 1.050 57 K CB 0.260 32.700 32.500 -0.100 0.000 0.812 57 K HN 0.148 nan 8.250 nan 0.000 0.462 58 S N -0.455 115.342 115.700 0.161 0.000 2.481 58 S HA -0.038 4.433 4.470 0.001 0.000 0.231 58 S C 1.791 176.459 174.600 0.113 0.000 0.996 58 S CA 0.726 59.011 58.200 0.140 0.000 0.942 58 S CB -0.146 63.155 63.200 0.167 0.000 0.768 58 S HN 0.507 nan 8.310 nan 0.000 0.520 59 G N 1.012 109.861 108.800 0.081 0.000 2.777 59 G HA2 0.310 4.271 3.960 0.001 0.000 0.211 59 G HA3 0.310 4.271 3.960 0.001 0.000 0.211 59 G C 0.383 175.178 174.900 -0.174 0.000 1.149 59 G CA -0.462 44.621 45.100 -0.029 0.000 0.785 59 G HN 0.464 nan 8.290 nan 0.000 0.536 60 L N 1.345 122.442 121.223 -0.210 0.000 2.477 60 L HA 0.143 4.484 4.340 0.001 0.000 0.272 60 L C -1.103 175.595 176.870 -0.287 0.000 1.157 60 L CA -1.232 53.413 54.840 -0.325 0.000 0.889 60 L CB 1.205 43.147 42.059 -0.195 0.000 1.158 60 L HN 0.009 nan 8.230 nan 0.000 0.473 61 P HA -0.059 nan 4.420 nan 0.000 0.219 61 P C 0.048 177.291 177.300 -0.096 0.000 1.150 61 P CA 0.634 63.593 63.100 -0.235 0.000 0.814 61 P CB 0.318 31.857 31.700 -0.268 0.000 0.787 62 S N -1.880 113.788 115.700 -0.054 0.000 2.615 62 S HA 0.284 4.755 4.470 0.001 0.000 0.269 62 S C -0.410 174.277 174.600 0.144 0.000 1.161 62 S CA -0.664 57.581 58.200 0.075 0.000 0.817 62 S CB 0.850 64.127 63.200 0.128 0.000 1.131 62 S HN -0.105 nan 8.310 nan 0.000 0.467 63 D N 0.194 120.665 120.400 0.119 0.000 2.352 63 D HA 0.056 4.697 4.640 0.001 0.000 0.232 63 D C 1.320 177.710 176.300 0.151 0.000 1.055 63 D CA 0.097 54.174 54.000 0.128 0.000 0.891 63 D CB -0.303 40.547 40.800 0.084 0.000 0.897 63 D HN 0.523 nan 8.370 nan 0.000 0.529 64 R N -0.539 120.068 120.500 0.178 0.000 2.148 64 R HA 0.044 4.385 4.340 0.001 0.000 0.227 64 R C 0.023 176.374 176.300 0.084 0.000 1.103 64 R CA 0.302 56.468 56.100 0.111 0.000 0.983 64 R CB -0.214 30.139 30.300 0.088 0.000 0.874 64 R HN 0.169 nan 8.270 nan 0.000 0.451 65 F N 0.695 120.650 119.950 0.008 0.000 2.472 65 F HA 0.133 4.660 4.527 0.001 0.000 0.364 65 F C -0.071 175.759 175.800 0.049 0.000 1.090 65 F CA -0.259 57.726 58.000 -0.024 0.000 1.188 65 F CB 0.376 39.337 39.000 -0.065 0.000 1.105 65 F HN -0.150 nan 8.300 nan 0.000 0.536 66 F N 3.863 123.791 119.950 -0.035 0.000 2.539 66 F HA 0.735 5.263 4.527 0.001 0.000 0.328 66 F C -0.829 174.932 175.800 -0.065 0.000 1.148 66 F CA -0.857 57.124 58.000 -0.032 0.000 0.940 66 F CB 0.764 39.737 39.000 -0.044 0.000 1.194 66 F HN 0.470 nan 8.300 nan 0.000 0.438 67 A N 5.574 128.069 122.820 -0.542 0.000 2.350 67 A HA 0.776 5.097 4.320 0.001 0.000 0.324 67 A C -1.147 176.235 177.584 -0.337 0.000 1.118 67 A CA -0.499 51.323 52.037 -0.359 0.000 0.783 67 A CB 1.090 20.031 19.000 -0.099 0.000 1.236 67 A HN 0.831 nan 8.150 nan 0.000 0.457 68 E N 0.862 120.918 120.200 -0.241 0.000 2.429 68 E HA 0.719 5.070 4.350 0.001 0.000 0.276 68 E C -0.938 175.414 176.600 -0.413 0.000 0.953 68 E CA -1.052 55.232 56.400 -0.193 0.000 0.787 68 E CB 1.812 31.401 29.700 -0.185 0.000 1.307 68 E HN 0.484 nan 8.360 nan 0.000 0.458 69 R N 1.906 122.158 120.500 -0.414 0.000 2.837 69 R HA 0.224 4.565 4.340 0.001 0.000 0.245 69 R C -2.310 173.874 176.300 -0.192 0.000 1.712 69 R CA -1.303 54.523 56.100 -0.457 0.000 1.539 69 R CB 0.781 30.532 30.300 -0.914 0.000 1.490 69 R HN 0.401 nan 8.270 nan 0.000 0.667 70 P HA -0.140 nan 4.420 nan 0.000 0.217 70 P C 0.613 177.890 177.300 -0.038 0.000 1.150 70 P CA 0.984 64.060 63.100 -0.041 0.000 0.832 70 P CB 0.311 31.999 31.700 -0.019 0.000 0.787 71 E N -1.437 118.732 120.200 -0.053 0.000 2.474 71 E HA 0.084 4.434 4.350 0.001 0.000 0.194 71 E C 0.797 177.369 176.600 -0.048 0.000 1.041 71 E CA 0.508 56.883 56.400 -0.041 0.000 0.874 71 E CB -0.269 29.407 29.700 -0.039 0.000 0.914 71 E HN 0.153 nan 8.360 nan 0.000 0.498 72 G N 0.988 109.744 108.800 -0.074 0.000 2.132 72 G HA2 -0.307 3.654 3.960 0.001 0.000 0.234 72 G HA3 -0.307 3.654 3.960 0.001 0.000 0.234 72 G C 0.628 175.478 174.900 -0.083 0.000 0.989 72 G CA 0.794 45.850 45.100 -0.074 0.000 0.676 72 G HN 0.464 nan 8.290 nan 0.000 0.522 73 S N -1.832 113.810 115.700 -0.097 0.000 3.248 73 S HA 0.584 5.054 4.470 0.001 0.000 0.173 73 S C 0.793 175.322 174.600 -0.120 0.000 0.749 73 S CA 0.459 58.605 58.200 -0.091 0.000 0.898 73 S CB 0.475 63.635 63.200 -0.066 0.000 1.027 73 S HN 1.001 nan 8.310 nan 0.000 0.781 74 V N 2.888 122.743 119.914 -0.099 0.000 2.599 74 V HA 0.441 4.562 4.120 0.001 0.000 0.300 74 V C 0.279 176.297 176.094 -0.126 0.000 1.034 74 V CA 0.263 62.509 62.300 -0.090 0.000 1.115 74 V CB 0.820 32.609 31.823 -0.056 0.000 0.934 74 V HN 0.691 nan 8.190 nan 0.000 0.485 75 S N 3.442 119.088 115.700 -0.090 0.000 2.502 75 S HA 0.611 5.082 4.470 0.001 0.000 0.304 75 S C -0.376 174.306 174.600 0.137 0.000 1.097 75 S CA -0.513 57.641 58.200 -0.077 0.000 1.045 75 S CB 1.465 64.612 63.200 -0.087 0.000 1.019 75 S HN 0.817 nan 8.310 nan 0.000 0.481 76 T N 4.973 119.545 114.554 0.030 0.000 2.786 76 T HA 0.431 4.782 4.350 0.001 0.000 0.283 76 T C -0.928 173.677 174.700 -0.157 0.000 0.992 76 T CA -0.386 61.721 62.100 0.012 0.000 0.954 76 T CB 0.989 69.848 68.868 -0.015 0.000 0.934 76 T HN 0.527 nan 8.240 nan 0.000 0.440 77 L N 4.452 125.440 121.223 -0.392 0.000 2.264 77 L HA 0.495 4.836 4.340 0.001 0.000 0.287 77 L C -0.338 176.274 176.870 -0.430 0.000 1.039 77 L CA -0.247 54.193 54.840 -0.666 0.000 0.829 77 L CB 0.159 41.340 42.059 -1.463 0.000 1.211 77 L HN 0.426 nan 8.230 nan 0.000 0.427 78 K N 6.461 126.710 120.400 -0.252 0.000 2.253 78 K HA 0.475 4.796 4.320 0.001 0.000 0.277 78 K C -0.857 175.564 176.600 -0.298 0.000 1.053 78 K CA -0.206 55.970 56.287 -0.186 0.000 0.892 78 K CB 1.102 33.603 32.500 0.002 0.000 1.102 78 K HN 0.582 nan 8.250 nan 0.000 0.469 79 I N 3.890 124.194 120.570 -0.445 0.000 2.306 79 I HA 0.097 4.267 4.170 0.001 0.000 0.288 79 I C 0.106 176.024 176.117 -0.331 0.000 1.036 79 I CA -0.562 60.371 61.300 -0.611 0.000 1.221 79 I CB 0.923 38.394 38.000 -0.881 0.000 1.385 79 I HN 0.406 nan 8.210 nan 0.000 0.472 80 Q N 5.255 124.917 119.800 -0.231 0.000 2.327 80 Q HA 0.378 4.719 4.340 0.001 0.000 0.254 80 Q C -0.120 175.817 176.000 -0.105 0.000 0.952 80 Q CA -0.631 55.093 55.803 -0.132 0.000 0.884 80 Q CB 0.685 29.368 28.738 -0.091 0.000 1.224 80 Q HN 0.351 nan 8.270 nan 0.000 0.422 81 R N 0.888 121.346 120.500 -0.070 0.000 3.127 81 R HA -0.157 4.183 4.340 0.001 0.000 0.247 81 R C -0.589 175.693 176.300 -0.030 0.000 0.896 81 R CA 0.631 56.709 56.100 -0.037 0.000 0.624 81 R CB -2.016 28.272 30.300 -0.020 0.000 1.154 81 R HN 0.806 nan 8.270 nan 0.000 0.474 82 T N -0.831 113.698 114.554 -0.042 0.000 2.946 82 T HA 0.075 4.426 4.350 0.001 0.000 0.312 82 T C 0.472 175.190 174.700 0.030 0.000 1.066 82 T CA -0.453 61.632 62.100 -0.024 0.000 1.138 82 T CB 1.189 70.044 68.868 -0.021 0.000 1.014 82 T HN 0.198 nan 8.240 nan 0.000 0.544 83 Q N 1.484 121.322 119.800 0.064 0.000 2.378 83 Q HA 0.307 4.647 4.340 0.001 0.000 0.276 83 Q C 1.216 177.281 176.000 0.108 0.000 1.083 83 Q CA -0.923 54.931 55.803 0.085 0.000 0.856 83 Q CB 1.680 30.476 28.738 0.095 0.000 1.383 83 Q HN 0.852 nan 8.270 nan 0.000 0.458 84 Q N 0.920 120.782 119.800 0.103 0.000 2.061 84 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 84 Q C 1.442 177.519 176.000 0.129 0.000 0.984 84 Q CA 2.472 58.343 55.803 0.114 0.000 0.846 84 Q CB 0.142 28.939 28.738 0.099 0.000 0.902 84 Q HN 0.698 nan 8.270 nan 0.000 0.421 85 E N -0.497 119.779 120.200 0.126 0.000 2.331 85 E HA -0.203 4.148 4.350 0.001 0.000 0.199 85 E C 0.737 177.446 176.600 0.181 0.000 1.008 85 E CA 1.293 57.772 56.400 0.132 0.000 0.843 85 E CB -0.090 29.679 29.700 0.115 0.000 0.761 85 E HN 0.359 nan 8.360 nan 0.000 0.507 86 D N 1.013 121.548 120.400 0.226 0.000 2.317 86 D HA -0.002 4.639 4.640 0.001 0.000 0.211 86 D C 0.117 176.619 176.300 0.336 0.000 0.966 86 D CA 0.406 54.611 54.000 0.341 0.000 0.876 86 D CB -0.028 40.938 40.800 0.277 0.000 0.927 86 D HN 0.002 nan 8.370 nan 0.000 0.519 87 S N 0.454 116.289 115.700 0.226 0.000 2.546 87 S HA 0.391 4.861 4.470 0.001 0.000 0.290 87 S C 0.266 174.949 174.600 0.139 0.000 1.262 87 S CA 0.025 58.345 58.200 0.199 0.000 1.083 87 S CB 0.378 63.676 63.200 0.164 0.000 0.859 87 S HN 0.380 nan 8.310 nan 0.000 0.495 88 A N 3.350 126.237 122.820 0.113 0.000 2.481 88 A HA 0.492 4.813 4.320 0.001 0.000 0.295 88 A C -1.261 176.263 177.584 -0.099 0.000 0.986 88 A CA -0.806 51.189 52.037 -0.071 0.000 0.617 88 A CB 0.453 19.284 19.000 -0.282 0.000 1.364 88 A HN 0.516 nan 8.150 nan 0.000 0.452 89 V N 0.984 120.809 119.914 -0.149 0.000 2.498 89 V HA 0.431 4.552 4.120 0.001 0.000 0.279 89 V C -0.997 174.999 176.094 -0.162 0.000 1.048 89 V CA 0.089 62.341 62.300 -0.079 0.000 0.967 89 V CB 0.558 32.347 31.823 -0.055 0.000 0.988 89 V HN 0.646 nan 8.190 nan 0.000 0.473 90 Y N 5.154 125.546 120.300 0.154 0.000 2.342 90 Y HA 0.592 5.143 4.550 0.001 0.000 0.338 90 Y C 0.053 176.145 175.900 0.321 0.000 0.965 90 Y CA -0.457 57.817 58.100 0.291 0.000 1.159 90 Y CB 1.298 39.957 38.460 0.332 0.000 1.157 90 Y HN 0.438 nan 8.280 nan 0.000 0.486 91 L N 3.746 125.247 121.223 0.463 0.000 2.317 91 L HA 0.537 4.877 4.340 0.001 0.000 0.281 91 L C -0.557 176.500 176.870 0.312 0.000 1.024 91 L CA -0.707 54.356 54.840 0.372 0.000 0.810 91 L CB 1.468 43.751 42.059 0.373 0.000 1.240 91 L HN 0.661 nan 8.230 nan 0.000 0.427 92 c N 3.360 121.978 118.600 0.030 0.000 2.382 92 c HA 0.916 5.487 4.570 0.001 0.000 0.327 92 c C 0.061 174.036 174.090 -0.191 0.000 1.250 92 c CA -0.343 55.779 56.329 -0.345 0.000 1.707 92 c CB 0.541 42.623 42.510 -0.714 0.000 2.272 92 c HN 0.894 nan 8.230 nan 0.000 0.506 93 A N 4.035 126.707 122.820 -0.247 0.000 2.414 93 A HA 0.882 5.203 4.320 0.001 0.000 0.306 93 A C -0.458 177.125 177.584 -0.002 0.000 1.054 93 A CA -0.223 51.585 52.037 -0.382 0.000 0.724 93 A CB 1.553 19.869 19.000 -1.140 0.000 1.267 93 A HN 1.517 nan 8.150 nan 0.000 0.418 94 S N 0.792 116.545 115.700 0.089 0.000 2.526 94 S HA 0.881 5.351 4.470 0.001 0.000 0.293 94 S C -0.343 174.556 174.600 0.497 0.000 1.092 94 S CA 0.068 58.446 58.200 0.297 0.000 0.980 94 S CB 1.545 64.881 63.200 0.227 0.000 1.048 94 S HN 1.916 nan 8.310 nan 0.000 0.483 95 S N 1.940 117.881 115.700 0.402 0.000 2.595 95 S HA 0.568 5.039 4.470 0.001 0.000 0.281 95 S C 0.386 174.795 174.600 -0.318 0.000 1.117 95 S CA -0.874 57.424 58.200 0.164 0.000 0.873 95 S CB 1.213 64.591 63.200 0.296 0.000 1.108 95 S HN 0.674 nan 8.310 nan 0.000 0.477 96 L N 1.675 122.566 121.223 -0.555 0.000 2.127 96 L HA 0.270 4.611 4.340 0.001 0.000 0.211 96 L C 0.943 177.772 176.870 -0.068 0.000 1.089 96 L CA 2.427 56.978 54.840 -0.482 0.000 0.757 96 L CB -0.922 40.896 42.059 -0.401 0.000 0.899 96 L HN 1.070 nan 8.230 nan 0.000 0.434 97 G N -3.092 105.856 108.800 0.247 0.000 2.687 97 G HA2 0.325 4.286 3.960 0.001 0.000 0.291 97 G HA3 0.325 4.286 3.960 0.001 0.000 0.291 97 G C -0.141 174.973 174.900 0.357 0.000 1.420 97 G CA 0.199 45.527 45.100 0.380 0.000 0.796 97 G HN 0.188 nan 8.290 nan 0.000 0.485 98 Q N -1.108 118.834 119.800 0.237 0.000 2.197 98 Q HA -0.029 4.311 4.340 0.001 0.000 0.207 98 Q C 1.767 177.824 176.000 0.094 0.000 0.984 98 Q CA 2.423 58.320 55.803 0.157 0.000 0.869 98 Q CB -0.077 28.640 28.738 -0.034 0.000 0.906 98 Q HN 0.617 nan 8.270 nan 0.000 0.426 99 A N -0.841 121.914 122.820 -0.109 0.000 2.382 99 A HA 0.285 4.605 4.320 0.001 0.000 0.228 99 A C -0.147 177.252 177.584 -0.308 0.000 1.217 99 A CA -0.601 51.285 52.037 -0.252 0.000 0.923 99 A CB 0.082 18.872 19.000 -0.350 0.000 0.979 99 A HN 0.325 nan 8.150 nan 0.000 0.515 106 Q N 2.395 122.085 119.800 -0.183 0.000 2.294 106 Q HA 0.271 4.612 4.340 0.001 0.000 0.257 106 Q C -1.182 174.669 176.000 -0.248 0.000 0.955 106 Q CA -0.404 55.280 55.803 -0.199 0.000 0.936 106 Q CB 0.813 29.308 28.738 -0.404 0.000 1.188 106 Q HN 0.442 nan 8.270 nan 0.000 0.420 107 Y N 2.206 122.480 120.300 -0.043 0.000 2.341 107 Y HA 0.278 4.828 4.550 0.001 0.000 0.340 107 Y C -0.341 175.501 175.900 -0.097 0.000 0.997 107 Y CA -0.488 57.626 58.100 0.025 0.000 1.149 107 Y CB 0.470 38.967 38.460 0.061 0.000 1.171 107 Y HN 0.481 nan 8.280 nan 0.000 0.494 108 F N 1.257 121.271 119.950 0.105 0.000 2.397 108 F HA 0.598 5.125 4.527 0.001 0.000 0.331 108 F C 1.075 176.892 175.800 0.028 0.000 1.090 108 F CA -0.655 57.371 58.000 0.042 0.000 1.065 108 F CB 1.068 40.053 39.000 -0.026 0.000 1.184 108 F HN 0.572 nan 8.300 nan 0.000 0.499 109 G N 1.440 110.339 108.800 0.164 0.000 2.580 109 G HA2 0.330 4.291 3.960 0.001 0.000 0.278 109 G HA3 0.330 4.291 3.960 0.001 0.000 0.278 109 G C -1.870 173.077 174.900 0.078 0.000 1.212 109 G CA -1.055 44.090 45.100 0.075 0.000 0.939 109 G HN 0.473 nan 8.290 nan 0.000 0.513 110 P HA 0.130 nan 4.420 nan 0.000 0.233 110 P C 0.842 178.118 177.300 -0.040 0.000 1.167 110 P CA 1.198 64.292 63.100 -0.011 0.000 0.770 110 P CB 0.121 31.802 31.700 -0.031 0.000 0.837 111 G N -0.757 108.036 108.800 -0.012 0.000 2.719 111 G HA2 -0.084 3.876 3.960 0.001 0.000 0.686 111 G HA3 -0.084 3.876 3.960 0.001 0.000 0.686 111 G C -0.842 174.012 174.900 -0.076 0.000 1.201 111 G CA -0.767 44.330 45.100 -0.005 0.000 0.768 111 G HN 0.115 nan 8.290 nan 0.000 0.629 112 T N 1.647 116.209 114.554 0.013 0.000 2.770 112 T HA 0.550 4.900 4.350 0.001 0.000 0.283 112 T C 0.597 175.280 174.700 -0.029 0.000 0.988 112 T CA -0.518 61.554 62.100 -0.047 0.000 0.957 112 T CB 1.274 70.193 68.868 0.085 0.000 0.930 112 T HN 0.703 nan 8.240 nan 0.000 0.443 113 R N 3.657 124.005 120.500 -0.253 0.000 2.205 113 R HA 0.453 4.794 4.340 0.001 0.000 0.342 113 R C -0.834 175.470 176.300 0.008 0.000 1.058 113 R CA -0.697 55.316 56.100 -0.144 0.000 0.904 113 R CB 0.094 30.218 30.300 -0.292 0.000 1.089 113 R HN 0.419 nan 8.270 nan 0.000 0.471 114 L N 3.948 125.285 121.223 0.191 0.000 2.289 114 L HA 0.433 4.774 4.340 0.001 0.000 0.285 114 L C -1.022 176.010 176.870 0.271 0.000 1.049 114 L CA 0.320 55.304 54.840 0.240 0.000 0.804 114 L CB 2.054 44.268 42.059 0.258 0.000 1.195 114 L HN 0.568 nan 8.230 nan 0.000 0.428 115 T N 4.697 119.423 114.554 0.287 0.000 2.809 115 T HA 0.513 4.864 4.350 0.001 0.000 0.284 115 T C -0.663 174.128 174.700 0.152 0.000 0.992 115 T CA -0.414 61.807 62.100 0.202 0.000 0.957 115 T CB 1.327 70.258 68.868 0.105 0.000 0.942 115 T HN 0.332 nan 8.240 nan 0.000 0.439 116 V N 3.436 123.440 119.914 0.150 0.000 2.370 116 V HA 0.554 4.675 4.120 0.001 0.000 0.279 116 V C 0.605 176.785 176.094 0.144 0.000 1.029 116 V CA -0.544 61.834 62.300 0.130 0.000 0.870 116 V CB 1.467 33.360 31.823 0.117 0.000 0.984 116 V HN 0.926 nan 8.190 nan 0.000 0.451 117 T N 2.434 117.076 114.554 0.147 0.000 2.888 117 T HA 0.331 4.682 4.350 0.001 0.000 0.284 117 T C 0.896 175.672 174.700 0.126 0.000 1.017 117 T CA -0.366 61.839 62.100 0.174 0.000 1.022 117 T CB 1.827 70.841 68.868 0.243 0.000 1.013 117 T HN 0.827 nan 8.240 nan 0.000 0.465 118 E N 1.530 121.798 120.200 0.112 0.000 2.077 118 E HA -0.025 4.326 4.350 0.001 0.000 0.193 118 E C 0.115 176.754 176.600 0.065 0.000 0.989 118 E CA 1.251 57.696 56.400 0.076 0.000 0.800 118 E CB 0.266 30.003 29.700 0.060 0.000 0.746 118 E HN 0.587 nan 8.360 nan 0.000 0.452 119 D N -2.180 118.266 120.400 0.077 0.000 2.927 119 D HA 0.099 4.740 4.640 0.001 0.000 0.219 119 D C 0.095 176.459 176.300 0.106 0.000 1.248 119 D CA -0.379 53.658 54.000 0.062 0.000 0.861 119 D CB 1.217 42.031 40.800 0.024 0.000 1.677 119 D HN -0.035 nan 8.370 nan 0.000 0.511 120 L N 2.922 124.218 121.223 0.122 0.000 2.622 120 L HA -0.044 4.297 4.340 0.001 0.000 0.233 120 L C 2.221 179.252 176.870 0.268 0.000 1.156 120 L CA 0.528 55.504 54.840 0.226 0.000 0.866 120 L CB -0.277 41.959 42.059 0.296 0.000 0.980 120 L HN 0.393 nan 8.230 nan 0.000 0.448 121 K N 0.437 120.892 120.400 0.093 0.000 2.362 121 K HA -0.141 4.180 4.320 0.001 0.000 0.200 121 K C 1.162 177.798 176.600 0.060 0.000 1.046 121 K CA 1.621 57.920 56.287 0.019 0.000 0.952 121 K CB -0.318 32.133 32.500 -0.081 0.000 0.753 121 K HN 0.392 nan 8.250 nan 0.000 0.466 122 N N 0.236 118.996 118.700 0.100 0.000 2.270 122 N HA 0.052 4.793 4.740 0.001 0.000 0.198 122 N C -0.613 175.041 175.510 0.239 0.000 1.117 122 N CA -0.319 52.815 53.050 0.140 0.000 0.845 122 N CB 0.584 39.056 38.487 -0.026 0.000 0.980 122 N HN -0.079 nan 8.380 nan 0.000 0.486 123 V N 1.422 121.436 119.914 0.166 0.000 2.470 123 V HA 0.246 4.367 4.120 0.001 0.000 0.276 123 V C -0.733 175.305 176.094 -0.092 0.000 1.040 123 V CA -0.040 62.423 62.300 0.272 0.000 1.008 123 V CB -0.562 31.409 31.823 0.247 0.000 0.990 123 V HN 0.108 nan 8.190 nan 0.000 0.477 124 F N 6.564 126.660 119.950 0.243 0.000 2.556 124 F HA 0.560 5.088 4.527 0.001 0.000 0.314 124 F C -2.186 173.347 175.800 -0.446 0.000 1.106 124 F CA -2.356 55.637 58.000 -0.012 0.000 0.911 124 F CB 2.655 41.679 39.000 0.039 0.000 1.190 124 F HN 0.315 nan 8.300 nan 0.000 0.448 125 P HA 0.238 nan 4.420 nan 0.000 0.276 125 P C -2.789 174.269 177.300 -0.403 0.000 1.252 125 P CA -1.653 60.789 63.100 -1.096 0.000 0.802 125 P CB 0.582 31.927 31.700 -0.591 0.000 1.035 126 P HA 0.263 nan 4.420 nan 0.000 0.276 126 P C -0.525 176.754 177.300 -0.036 0.000 1.252 126 P CA -0.127 62.957 63.100 -0.026 0.000 0.802 126 P CB 0.988 32.636 31.700 -0.085 0.000 1.035 127 E N -0.077 120.140 120.200 0.027 0.000 2.166 127 E HA 0.416 4.767 4.350 0.001 0.000 0.275 127 E C -0.869 175.740 176.600 0.016 0.000 0.941 127 E CA -0.967 55.437 56.400 0.008 0.000 0.784 127 E CB 1.734 31.445 29.700 0.018 0.000 1.115 127 E HN 0.148 nan 8.360 nan 0.000 0.399 128 V N 1.921 121.824 119.914 -0.019 0.000 2.459 128 V HA 0.707 4.828 4.120 0.001 0.000 0.295 128 V C -0.329 175.736 176.094 -0.048 0.000 1.029 128 V CA -0.620 61.660 62.300 -0.033 0.000 0.874 128 V CB 1.493 33.267 31.823 -0.081 0.000 0.985 128 V HN 0.764 nan 8.190 nan 0.000 0.438 129 A N 4.055 126.850 122.820 -0.041 0.000 2.414 129 A HA 0.878 5.199 4.320 0.001 0.000 0.306 129 A C -1.136 176.333 177.584 -0.191 0.000 1.054 129 A CA -0.575 51.360 52.037 -0.171 0.000 0.724 129 A CB 1.999 20.838 19.000 -0.268 0.000 1.267 129 A HN 0.600 nan 8.150 nan 0.000 0.418 130 V N 1.906 121.658 119.914 -0.269 0.000 2.483 130 V HA 0.531 4.652 4.120 0.001 0.000 0.295 130 V C -1.151 174.758 176.094 -0.308 0.000 1.035 130 V CA -0.168 62.064 62.300 -0.114 0.000 0.896 130 V CB 1.116 32.950 31.823 0.017 0.000 0.986 130 V HN 0.689 nan 8.190 nan 0.000 0.447 131 F N 2.535 122.524 119.950 0.065 0.000 2.426 131 F HA 0.460 4.988 4.527 0.001 0.000 0.348 131 F C 0.713 176.469 175.800 -0.073 0.000 1.124 131 F CA -0.648 57.361 58.000 0.015 0.000 1.008 131 F CB 1.211 40.217 39.000 0.011 0.000 1.139 131 F HN 0.457 nan 8.300 nan 0.000 0.452 132 E N 4.063 124.289 120.200 0.044 0.000 2.366 132 E HA 0.204 4.555 4.350 0.001 0.000 0.266 132 E C -2.189 174.244 176.600 -0.278 0.000 1.051 132 E CA -1.767 54.519 56.400 -0.190 0.000 0.884 132 E CB 0.306 30.041 29.700 0.058 0.000 1.006 132 E HN 0.266 nan 8.360 nan 0.000 0.417 133 P HA -0.074 nan 4.420 nan 0.000 0.268 133 P C -0.511 176.659 177.300 -0.216 0.000 1.208 133 P CA 0.081 62.893 63.100 -0.479 0.000 0.777 133 P CB 0.575 31.798 31.700 -0.795 0.000 0.875 134 S N 0.974 116.597 115.700 -0.128 0.000 2.549 134 S HA 0.031 4.502 4.470 0.001 0.000 0.279 134 S C 1.345 175.938 174.600 -0.012 0.000 1.321 134 S CA -0.258 57.915 58.200 -0.045 0.000 1.054 134 S CB 0.320 63.498 63.200 -0.038 0.000 0.899 134 S HN 0.389 nan 8.310 nan 0.000 0.497 135 E N 3.917 124.135 120.200 0.030 0.000 2.110 135 E HA -0.029 4.322 4.350 0.001 0.000 0.193 135 E C 2.021 178.646 176.600 0.043 0.000 0.988 135 E CA 1.591 58.025 56.400 0.057 0.000 0.804 135 E CB -0.362 29.377 29.700 0.065 0.000 0.745 135 E HN 0.792 nan 8.360 nan 0.000 0.458 136 A N 0.527 123.361 122.820 0.024 0.000 1.930 136 A HA -0.206 4.115 4.320 0.001 0.000 0.217 136 A C 2.142 179.752 177.584 0.042 0.000 1.175 136 A CA 1.589 53.637 52.037 0.018 0.000 0.627 136 A CB -0.509 18.483 19.000 -0.014 0.000 0.815 136 A HN 0.353 nan 8.150 nan 0.000 0.443 137 E N 0.006 120.221 120.200 0.026 0.000 2.051 137 E HA -0.174 4.176 4.350 0.001 0.000 0.192 137 E C 1.887 178.517 176.600 0.049 0.000 0.991 137 E CA 1.357 57.779 56.400 0.037 0.000 0.799 137 E CB -0.222 29.469 29.700 -0.015 0.000 0.748 137 E HN 0.667 nan 8.360 nan 0.000 0.449 138 I N 0.832 121.423 120.570 0.035 0.000 2.264 138 I HA -0.265 3.906 4.170 0.001 0.000 0.248 138 I C 2.471 178.622 176.117 0.056 0.000 1.111 138 I CA 1.034 62.363 61.300 0.047 0.000 1.382 138 I CB -0.162 37.885 38.000 0.078 0.000 1.060 138 I HN 0.047 nan 8.210 nan 0.000 0.418 139 S N -0.869 114.873 115.700 0.070 0.000 2.387 139 S HA -0.203 4.267 4.470 0.001 0.000 0.226 139 S C 1.961 176.623 174.600 0.102 0.000 1.026 139 S CA 1.119 59.363 58.200 0.075 0.000 0.972 139 S CB -0.321 62.922 63.200 0.073 0.000 0.814 139 S HN 0.492 nan 8.310 nan 0.000 0.477 140 H N 1.064 120.134 119.070 0.001 0.000 2.465 140 H HA 0.074 4.631 4.556 0.001 0.000 0.289 140 H C 2.174 177.499 175.328 -0.005 0.000 1.022 140 H CA 1.805 57.851 56.048 -0.003 0.000 1.340 140 H CB 0.109 29.867 29.762 -0.006 0.000 1.437 140 H HN 0.478 nan 8.280 nan 0.000 0.539 141 T N -4.362 110.186 114.554 -0.010 0.000 2.955 141 T HA 0.100 4.451 4.350 0.001 0.000 0.251 141 T C 0.748 175.426 174.700 -0.037 0.000 1.002 141 T CA 0.125 62.187 62.100 -0.062 0.000 0.970 141 T CB 0.445 69.300 68.868 -0.021 0.000 1.091 141 T HN 0.189 nan 8.240 nan 0.000 0.495 142 Q N 0.127 119.921 119.800 -0.010 0.000 2.460 142 Q HA -0.129 4.212 4.340 0.001 0.000 0.248 142 Q C -0.568 175.435 176.000 0.004 0.000 0.847 142 Q CA 1.090 56.891 55.803 -0.003 0.000 1.214 142 Q CB -1.503 27.225 28.738 -0.016 0.000 1.523 142 Q HN 0.686 nan 8.270 nan 0.000 0.602 143 K N -0.590 119.810 120.400 0.001 0.000 2.295 143 K HA 0.814 5.135 4.320 0.001 0.000 0.239 143 K C -0.638 175.945 176.600 -0.027 0.000 0.991 143 K CA -0.015 56.270 56.287 -0.003 0.000 0.845 143 K CB 1.942 34.433 32.500 -0.016 0.000 1.197 143 K HN 0.095 nan 8.250 nan 0.000 0.441 144 A N 1.173 123.955 122.820 -0.063 0.000 2.411 144 A HA 0.409 4.730 4.320 0.001 0.000 0.285 144 A C -1.069 176.359 177.584 -0.260 0.000 1.129 144 A CA -0.662 51.270 52.037 -0.174 0.000 0.736 144 A CB 1.043 19.934 19.000 -0.181 0.000 1.186 144 A HN 0.526 nan 8.150 nan 0.000 0.445 145 T N 3.401 117.792 114.554 -0.271 0.000 2.749 145 T HA 0.530 4.881 4.350 0.001 0.000 0.287 145 T C -0.237 174.252 174.700 -0.352 0.000 0.970 145 T CA -0.101 61.831 62.100 -0.280 0.000 0.980 145 T CB 0.392 69.153 68.868 -0.178 0.000 0.924 145 T HN 0.391 nan 8.240 nan 0.000 0.456 146 L N 3.502 124.464 121.223 -0.436 0.000 2.307 146 L HA 0.569 4.910 4.340 0.001 0.000 0.282 146 L C -0.097 176.723 176.870 -0.083 0.000 1.051 146 L CA -0.564 54.071 54.840 -0.341 0.000 0.804 146 L CB 1.345 43.130 42.059 -0.456 0.000 1.197 146 L HN 0.359 nan 8.230 nan 0.000 0.431 147 V N 2.001 122.007 119.914 0.153 0.000 2.417 147 V HA 0.349 4.469 4.120 0.001 0.000 0.291 147 V C -0.421 175.976 176.094 0.504 0.000 1.024 147 V CA -0.635 61.841 62.300 0.293 0.000 0.861 147 V CB 1.764 33.659 31.823 0.121 0.000 0.985 147 V HN 0.900 nan 8.190 nan 0.000 0.436 148 c N 6.554 125.463 118.600 0.514 0.000 2.358 148 c HA 0.827 5.398 4.570 0.001 0.000 0.342 148 c C -0.541 173.690 174.090 0.236 0.000 1.234 148 c CA -0.490 55.997 56.329 0.263 0.000 1.969 148 c CB 0.674 43.098 42.510 -0.145 0.000 2.346 148 c HN 0.791 nan 8.230 nan 0.000 0.525 149 L N 5.140 126.506 121.223 0.238 0.000 2.404 149 L HA 0.683 5.023 4.340 0.001 0.000 0.272 149 L C -0.143 176.821 176.870 0.157 0.000 0.980 149 L CA 0.045 55.023 54.840 0.231 0.000 0.836 149 L CB 1.420 43.701 42.059 0.370 0.000 1.238 149 L HN 0.856 nan 8.230 nan 0.000 0.408 150 A N 2.897 125.806 122.820 0.148 0.000 2.267 150 A HA 0.793 5.114 4.320 0.001 0.000 0.315 150 A C -0.160 177.621 177.584 0.328 0.000 1.297 150 A CA -0.124 52.004 52.037 0.151 0.000 0.865 150 A CB 0.488 19.499 19.000 0.017 0.000 1.165 150 A HN 0.662 nan 8.150 nan 0.000 0.513 151 T N -1.229 113.487 114.554 0.270 0.000 2.930 151 T HA 0.687 5.038 4.350 0.001 0.000 0.290 151 T C 0.799 175.620 174.700 0.202 0.000 1.052 151 T CA -0.016 62.223 62.100 0.231 0.000 1.017 151 T CB 1.485 70.424 68.868 0.118 0.000 1.137 151 T HN 2.266 nan 8.240 nan 0.000 0.511 152 G N 0.986 109.826 108.800 0.066 0.000 2.160 152 G HA2 -0.177 3.784 3.960 0.001 0.000 0.251 152 G HA3 -0.177 3.784 3.960 0.001 0.000 0.251 152 G C -0.159 174.786 174.900 0.075 0.000 1.008 152 G CA 0.328 45.413 45.100 -0.025 0.000 0.724 152 G HN 1.372 nan 8.290 nan 0.000 0.514 153 F N -0.859 119.152 119.950 0.102 0.000 2.422 153 F HA 0.845 5.373 4.527 0.002 0.000 0.333 153 F C -0.371 175.684 175.800 0.424 0.000 1.095 153 F CA -2.616 55.483 58.000 0.163 0.000 1.038 153 F CB 1.218 40.273 39.000 0.091 0.000 1.156 153 F HN 0.147 nan 8.300 nan 0.000 0.483 154 Y N 4.810 125.391 120.300 0.468 0.000 2.479 154 Y HA 0.512 5.063 4.550 0.001 0.000 0.338 154 Y C -2.834 173.367 175.900 0.503 0.000 1.055 154 Y CA -2.361 56.010 58.100 0.452 0.000 1.023 154 Y CB 2.503 41.154 38.460 0.318 0.000 1.287 154 Y HN 0.539 nan 8.280 nan 0.000 0.447 155 P HA 0.078 nan 4.420 nan 0.000 0.297 155 P C -0.793 176.476 177.300 -0.051 0.000 1.303 155 P CA -0.133 62.520 63.100 -0.743 0.000 0.753 155 P CB 0.834 31.950 31.700 -0.975 0.000 1.281 156 D N -0.327 120.003 120.400 -0.117 0.000 2.541 156 D HA 0.007 4.648 4.640 0.001 0.000 0.231 156 D C -0.663 175.858 176.300 0.368 0.000 1.163 156 D CA 0.367 54.366 54.000 -0.002 0.000 1.077 156 D CB -1.293 39.193 40.800 -0.523 0.000 1.110 156 D HN 0.187 nan 8.370 nan 0.000 0.499 157 H N 1.467 120.543 119.070 0.011 0.000 2.535 157 H HA 0.264 4.821 4.556 0.001 0.000 0.232 157 H C -0.013 175.035 175.328 -0.468 0.000 1.405 157 H CA -0.631 55.147 56.048 -0.450 0.000 1.224 157 H CB -0.166 29.361 29.762 -0.392 0.000 1.763 157 H HN 0.130 nan 8.280 nan 0.000 0.529 158 V N -2.028 117.717 119.914 -0.281 0.000 3.284 158 V HA 0.722 4.843 4.120 0.001 0.000 0.309 158 V C -0.029 175.989 176.094 -0.126 0.000 1.190 158 V CA -0.962 61.194 62.300 -0.241 0.000 1.038 158 V CB 2.864 34.425 31.823 -0.436 0.000 1.198 158 V HN 0.276 nan 8.190 nan 0.000 0.465 159 E N 0.213 120.386 120.200 -0.045 0.000 2.428 159 E HA 0.449 4.800 4.350 0.001 0.000 0.307 159 E C -1.686 174.917 176.600 0.004 0.000 0.902 159 E CA -0.304 56.130 56.400 0.056 0.000 0.799 159 E CB 2.123 31.937 29.700 0.190 0.000 1.351 159 E HN 0.826 nan 8.360 nan 0.000 0.392 160 L N 2.851 124.072 121.223 -0.004 0.000 2.325 160 L HA 0.708 5.049 4.340 0.001 0.000 0.279 160 L C -0.873 175.999 176.870 0.003 0.000 1.054 160 L CA -0.128 54.682 54.840 -0.049 0.000 0.804 160 L CB 1.120 43.128 42.059 -0.085 0.000 1.200 160 L HN 0.614 nan 8.230 nan 0.000 0.436 161 S N 1.704 117.391 115.700 -0.021 0.000 2.546 161 S HA 0.545 5.016 4.470 0.001 0.000 0.274 161 S C -1.661 172.939 174.600 -0.000 0.000 1.121 161 S CA -0.807 57.423 58.200 0.050 0.000 0.887 161 S CB 0.947 64.266 63.200 0.200 0.000 1.094 161 S HN 0.588 nan 8.310 nan 0.000 0.474 162 W N 1.087 122.371 121.300 -0.026 0.000 2.429 162 W HA 0.652 5.313 4.660 0.001 0.000 0.314 162 W C -1.349 175.087 176.519 -0.137 0.000 1.062 162 W CA -0.194 57.155 57.345 0.007 0.000 1.211 162 W CB 1.210 30.648 29.460 -0.036 0.000 1.305 162 W HN 0.663 nan 8.180 nan 0.000 0.476 163 W N 3.701 125.091 121.300 0.149 0.000 2.471 163 W HA 0.591 5.252 4.660 0.001 0.000 0.318 163 W C -1.088 175.429 176.519 -0.003 0.000 1.034 163 W CA -0.962 56.407 57.345 0.040 0.000 1.224 163 W CB 1.162 30.623 29.460 0.002 0.000 1.335 163 W HN -0.171 nan 8.180 nan 0.000 0.452 164 V N 4.996 124.963 119.914 0.088 0.000 2.384 164 V HA 0.221 4.341 4.120 0.001 0.000 0.287 164 V C 0.083 176.142 176.094 -0.058 0.000 1.020 164 V CA -1.131 61.105 62.300 -0.107 0.000 0.850 164 V CB 1.214 32.920 31.823 -0.194 0.000 0.987 164 V HN 0.697 nan 8.190 nan 0.000 0.436 165 N N 4.206 122.874 118.700 -0.053 0.000 2.716 165 N HA -0.225 4.515 4.740 0.001 0.000 0.250 165 N C 1.175 176.741 175.510 0.094 0.000 1.033 165 N CA 1.429 54.492 53.050 0.022 0.000 0.727 165 N CB -1.051 37.409 38.487 -0.045 0.000 0.950 165 N HN 1.518 nan 8.380 nan 0.000 0.541 166 G N -1.198 107.727 108.800 0.208 0.000 2.179 166 G HA2 -0.355 3.606 3.960 0.001 0.000 0.260 166 G HA3 -0.355 3.606 3.960 0.001 0.000 0.260 166 G C -0.033 175.130 174.900 0.439 0.000 0.977 166 G CA 0.854 46.103 45.100 0.249 0.000 0.641 166 G HN 0.663 nan 8.290 nan 0.000 0.533 167 K N 0.571 121.162 120.400 0.318 0.000 2.259 167 K HA 0.507 4.828 4.320 0.001 0.000 0.252 167 K C -0.149 176.303 176.600 -0.247 0.000 0.936 167 K CA -0.742 55.612 56.287 0.112 0.000 0.810 167 K CB 1.349 33.846 32.500 -0.005 0.000 1.143 167 K HN 0.207 nan 8.250 nan 0.000 0.427 168 E N 2.430 122.105 120.200 -0.875 0.000 2.360 168 E HA 0.148 4.499 4.350 0.001 0.000 0.269 168 E C -0.823 175.381 176.600 -0.660 0.000 1.022 168 E CA -0.631 55.032 56.400 -1.228 0.000 0.887 168 E CB 0.928 29.717 29.700 -1.518 0.000 0.990 168 E HN 0.374 nan 8.360 nan 0.000 0.426 169 V N 2.324 121.889 119.914 -0.581 0.000 2.680 169 V HA 0.388 4.509 4.120 0.001 0.000 0.309 169 V C 0.030 175.827 176.094 -0.495 0.000 1.052 169 V CA -0.551 61.510 62.300 -0.397 0.000 0.908 169 V CB 1.734 33.431 31.823 -0.210 0.000 1.001 169 V HN 0.822 nan 8.190 nan 0.000 0.431 170 H N 0.749 119.764 119.070 -0.091 0.000 2.927 170 H HA 0.335 4.891 4.556 0.001 0.000 0.255 170 H C 1.025 176.323 175.328 -0.052 0.000 0.974 170 H CA 0.377 56.392 56.048 -0.056 0.000 1.199 170 H CB 0.995 30.725 29.762 -0.053 0.000 1.447 170 H HN 0.660 nan 8.280 nan 0.000 0.467 171 S N -0.181 115.539 115.700 0.033 0.000 2.560 171 S HA 0.281 4.752 4.470 0.001 0.000 0.284 171 S C 1.204 175.772 174.600 -0.053 0.000 1.327 171 S CA 0.808 59.002 58.200 -0.009 0.000 1.055 171 S CB 0.548 63.734 63.200 -0.024 0.000 0.868 171 S HN 0.756 nan 8.310 nan 0.000 0.506 172 G N 1.485 110.254 108.800 -0.051 0.000 2.166 172 G HA2 -0.224 3.737 3.960 0.001 0.000 0.260 172 G HA3 -0.224 3.737 3.960 0.001 0.000 0.260 172 G C 0.005 174.822 174.900 -0.139 0.000 0.986 172 G CA 0.251 45.297 45.100 -0.091 0.000 0.683 172 G HN 0.700 nan 8.290 nan 0.000 0.527 173 V N 0.034 119.897 119.914 -0.085 0.000 2.483 173 V HA 0.796 4.917 4.120 0.001 0.000 0.295 173 V C 0.302 176.405 176.094 0.015 0.000 1.035 173 V CA -0.081 62.181 62.300 -0.065 0.000 0.896 173 V CB 1.958 33.800 31.823 0.032 0.000 0.986 173 V HN 0.385 nan 8.190 nan 0.000 0.447 174 S N 2.374 118.100 115.700 0.043 0.000 2.736 174 S HA 0.620 5.091 4.470 0.001 0.000 0.285 174 S C -0.545 174.131 174.600 0.127 0.000 1.163 174 S CA -0.363 57.879 58.200 0.070 0.000 1.025 174 S CB 1.393 64.612 63.200 0.032 0.000 1.030 174 S HN 0.825 nan 8.310 nan 0.000 0.486 175 T N 3.633 118.265 114.554 0.130 0.000 2.812 175 T HA 0.334 4.684 4.350 0.001 0.000 0.282 175 T C -1.025 173.737 174.700 0.104 0.000 0.990 175 T CA -0.790 61.394 62.100 0.141 0.000 0.960 175 T CB 0.965 69.924 68.868 0.152 0.000 0.948 175 T HN 0.503 nan 8.240 nan 0.000 0.438 176 D N 4.989 125.451 120.400 0.102 0.000 2.586 176 D HA 0.007 4.648 4.640 0.001 0.000 0.234 176 D C -1.005 175.345 176.300 0.084 0.000 1.132 176 D CA -1.055 52.998 54.000 0.088 0.000 0.860 176 D CB 1.069 41.928 40.800 0.097 0.000 1.159 176 D HN 0.294 nan 8.370 nan 0.000 0.490 177 P HA -0.094 nan 4.420 nan 0.000 0.222 177 P C 0.215 177.553 177.300 0.064 0.000 1.153 177 P CA 0.930 64.066 63.100 0.060 0.000 0.798 177 P CB 0.711 32.437 31.700 0.043 0.000 0.796 178 Q N 0.101 119.943 119.800 0.069 0.000 2.375 178 Q HA 0.438 4.779 4.340 0.001 0.000 0.271 178 Q C -2.522 173.537 176.000 0.100 0.000 1.074 178 Q CA -2.232 53.614 55.803 0.073 0.000 0.808 178 Q CB 2.271 31.048 28.738 0.066 0.000 1.327 178 Q HN 0.115 nan 8.270 nan 0.000 0.441 179 P HA 0.284 nan 4.420 nan 0.000 0.279 179 P C -0.676 176.743 177.300 0.199 0.000 1.252 179 P CA -0.684 62.518 63.100 0.170 0.000 0.811 179 P CB 0.886 32.664 31.700 0.130 0.000 1.035 180 L N 1.820 123.154 121.223 0.186 0.000 2.326 180 L HA 0.281 4.622 4.340 0.001 0.000 0.278 180 L C 0.901 177.850 176.870 0.131 0.000 1.092 180 L CA -0.110 54.812 54.840 0.136 0.000 0.810 180 L CB 0.103 42.211 42.059 0.082 0.000 1.153 180 L HN 0.275 nan 8.230 nan 0.000 0.439 181 K N 3.570 124.007 120.400 0.062 0.000 2.316 181 K HA 0.104 4.424 4.320 0.001 0.000 0.289 181 K C 0.705 177.243 176.600 -0.103 0.000 1.070 181 K CA -0.100 56.129 56.287 -0.096 0.000 0.928 181 K CB 0.861 33.305 32.500 -0.093 0.000 1.039 181 K HN 0.575 nan 8.250 nan 0.000 0.480 182 E N 1.626 121.731 120.200 -0.158 0.000 2.106 182 E HA -0.151 4.200 4.350 0.001 0.000 0.192 182 E C 0.016 176.549 176.600 -0.112 0.000 0.984 182 E CA 0.986 57.314 56.400 -0.119 0.000 0.806 182 E CB 0.312 29.930 29.700 -0.138 0.000 0.750 182 E HN 0.396 nan 8.360 nan 0.000 0.458 183 Q N 0.440 120.155 119.800 -0.141 0.000 2.644 183 Q HA 0.200 4.540 4.340 0.001 0.000 0.245 183 Q C -2.407 173.534 176.000 -0.098 0.000 1.064 183 Q CA -1.827 53.909 55.803 -0.112 0.000 0.860 183 Q CB 1.180 29.843 28.738 -0.125 0.000 1.145 183 Q HN 0.073 nan 8.270 nan 0.000 0.515 184 P HA 0.101 nan 4.420 nan 0.000 0.235 184 P C 0.063 177.342 177.300 -0.035 0.000 1.720 184 P CA 0.378 63.450 63.100 -0.046 0.000 1.003 184 P CB 0.167 31.851 31.700 -0.026 0.000 1.968 185 A N 0.420 123.214 122.820 -0.043 0.000 1.792 185 A HA 0.166 4.487 4.320 0.001 0.000 0.189 185 A C 0.153 177.715 177.584 -0.036 0.000 1.926 185 A CA 0.055 52.072 52.037 -0.033 0.000 1.493 185 A CB -0.069 18.911 19.000 -0.033 0.000 1.554 185 A HN 0.209 nan 8.150 nan 0.000 0.340 186 L N 1.730 122.919 121.223 -0.057 0.000 2.289 186 L HA 0.347 4.688 4.340 0.001 0.000 0.285 186 L C 0.881 177.717 176.870 -0.058 0.000 1.049 186 L CA -0.479 54.323 54.840 -0.064 0.000 0.804 186 L CB 1.188 43.190 42.059 -0.096 0.000 1.195 186 L HN 0.374 nan 8.230 nan 0.000 0.428 187 N N 1.088 119.771 118.700 -0.029 0.000 2.149 187 N HA -0.183 4.558 4.740 0.001 0.000 0.188 187 N C 0.134 175.657 175.510 0.022 0.000 1.019 187 N CA 1.322 54.379 53.050 0.012 0.000 0.857 187 N CB 0.066 38.573 38.487 0.033 0.000 0.997 187 N HN 0.712 nan 8.380 nan 0.000 0.426 188 D N -0.396 119.957 120.400 -0.078 0.000 2.895 188 D HA 0.067 4.708 4.640 0.001 0.000 0.258 188 D C -0.417 175.620 176.300 -0.438 0.000 1.311 188 D CA -0.327 53.514 54.000 -0.265 0.000 0.843 188 D CB -0.091 40.463 40.800 -0.409 0.000 1.055 188 D HN -0.125 nan 8.370 nan 0.000 0.486 189 S N 0.357 115.901 115.700 -0.260 0.000 2.549 189 S HA 0.107 4.578 4.470 0.001 0.000 0.286 189 S C 0.536 174.878 174.600 -0.431 0.000 1.314 189 S CA -0.556 57.449 58.200 -0.324 0.000 1.062 189 S CB 0.485 63.508 63.200 -0.296 0.000 0.865 189 S HN 0.229 nan 8.310 nan 0.000 0.498 190 R N 2.118 122.411 120.500 -0.345 0.000 2.641 190 R HA 0.259 4.599 4.340 0.001 0.000 0.269 190 R C -0.897 175.119 176.300 -0.472 0.000 1.074 190 R CA 0.051 55.983 56.100 -0.280 0.000 1.133 190 R CB 0.362 30.525 30.300 -0.228 0.000 1.029 190 R HN 0.601 nan 8.270 nan 0.000 0.488 191 Y N -0.261 119.780 120.300 -0.432 0.000 2.457 191 Y HA 0.560 5.111 4.550 0.001 0.000 0.333 191 Y C 0.231 175.781 175.900 -0.584 0.000 1.119 191 Y CA -0.704 57.013 58.100 -0.639 0.000 1.143 191 Y CB 1.955 39.765 38.460 -1.083 0.000 1.230 191 Y HN 0.590 nan 8.280 nan 0.000 0.469 192 A N 2.467 125.262 122.820 -0.042 0.000 2.386 192 A HA 0.817 5.138 4.320 0.001 0.000 0.311 192 A C -2.009 175.743 177.584 0.281 0.000 1.068 192 A CA -0.640 51.487 52.037 0.149 0.000 0.743 192 A CB 1.356 20.410 19.000 0.090 0.000 1.258 192 A HN 0.672 nan 8.150 nan 0.000 0.429 193 L N 1.296 122.747 121.223 0.380 0.000 2.434 193 L HA 0.810 5.151 4.340 0.001 0.000 0.260 193 L C -0.270 176.717 176.870 0.195 0.000 0.983 193 L CA 0.102 55.120 54.840 0.297 0.000 0.820 193 L CB 2.317 44.595 42.059 0.365 0.000 1.361 193 L HN 0.804 nan 8.230 nan 0.000 0.410 194 S N 2.325 118.116 115.700 0.152 0.000 2.542 194 S HA 0.902 5.373 4.470 0.001 0.000 0.293 194 S C -1.233 173.458 174.600 0.152 0.000 1.089 194 S CA -0.253 58.028 58.200 0.134 0.000 0.961 194 S CB 1.638 64.895 63.200 0.096 0.000 1.062 194 S HN 0.859 nan 8.310 nan 0.000 0.483 195 S N 1.873 117.698 115.700 0.208 0.000 2.564 195 S HA 0.726 5.196 4.470 0.001 0.000 0.274 195 S C -1.628 173.211 174.600 0.399 0.000 1.124 195 S CA -0.770 57.616 58.200 0.311 0.000 0.869 195 S CB 1.254 64.688 63.200 0.389 0.000 1.105 195 S HN 0.796 nan 8.310 nan 0.000 0.472 196 R N 1.507 122.170 120.500 0.271 0.000 2.534 196 R HA 0.650 4.991 4.340 0.001 0.000 0.301 196 R C -1.508 174.608 176.300 -0.307 0.000 0.961 196 R CA -0.615 55.502 56.100 0.028 0.000 0.871 196 R CB 1.761 32.046 30.300 -0.026 0.000 1.170 196 R HN 0.473 nan 8.270 nan 0.000 0.446 197 L N 2.668 123.418 121.223 -0.789 0.000 2.319 197 L HA 0.517 4.858 4.340 0.001 0.000 0.281 197 L C -0.900 175.627 176.870 -0.572 0.000 1.005 197 L CA -0.245 54.005 54.840 -0.985 0.000 0.828 197 L CB 1.176 42.130 42.059 -1.841 0.000 1.227 197 L HN 0.537 nan 8.230 nan 0.000 0.415 198 R N 4.838 125.130 120.500 -0.346 0.000 2.343 198 R HA 0.776 5.117 4.340 0.001 0.000 0.320 198 R C -1.209 175.012 176.300 -0.132 0.000 0.956 198 R CA -0.568 55.399 56.100 -0.222 0.000 0.836 198 R CB 1.357 31.568 30.300 -0.147 0.000 1.151 198 R HN 0.625 nan 8.270 nan 0.000 0.450 199 V N 0.679 120.549 119.914 -0.072 0.000 3.113 199 V HA 0.638 4.759 4.120 0.001 0.000 0.316 199 V C -0.013 176.175 176.094 0.157 0.000 1.125 199 V CA -1.002 61.357 62.300 0.098 0.000 1.026 199 V CB 1.714 33.673 31.823 0.227 0.000 1.080 199 V HN 0.841 nan 8.190 nan 0.000 0.444 200 S N 1.126 117.004 115.700 0.297 0.000 2.576 200 S HA 0.547 5.018 4.470 0.001 0.000 0.276 200 S C 1.395 176.064 174.600 0.116 0.000 1.339 200 S CA 0.109 58.401 58.200 0.153 0.000 1.039 200 S CB 1.106 64.359 63.200 0.089 0.000 0.902 200 S HN 1.978 nan 8.310 nan 0.000 0.516 201 A N 2.990 125.838 122.820 0.048 0.000 1.903 201 A HA -0.154 4.167 4.320 0.001 0.000 0.219 201 A C 2.449 180.079 177.584 0.077 0.000 1.191 201 A CA 2.603 54.690 52.037 0.084 0.000 0.638 201 A CB -2.273 16.760 19.000 0.054 0.000 0.823 201 A HN 1.317 nan 8.150 nan 0.000 0.451 202 T N -2.763 111.732 114.554 -0.099 0.000 2.822 202 T HA -0.176 4.175 4.350 0.001 0.000 0.270 202 T C 1.467 176.122 174.700 -0.074 0.000 1.064 202 T CA 1.593 63.598 62.100 -0.159 0.000 1.131 202 T CB -0.623 68.052 68.868 -0.322 0.000 0.858 202 T HN 0.290 nan 8.240 nan 0.000 0.483 203 F N -0.203 119.862 119.950 0.192 0.000 2.259 203 F HA 0.209 4.737 4.527 0.001 0.000 0.298 203 F C 2.352 178.435 175.800 0.472 0.000 1.088 203 F CA -0.343 57.825 58.000 0.280 0.000 1.358 203 F CB -0.747 38.429 39.000 0.293 0.000 1.040 203 F HN 0.283 nan 8.300 nan 0.000 0.505 204 W N 1.071 122.584 121.300 0.354 0.000 2.523 204 W HA -0.060 4.600 4.660 0.001 0.000 0.278 204 W C 1.143 177.778 176.519 0.193 0.000 1.236 204 W CA 0.797 58.278 57.345 0.226 0.000 1.306 204 W CB -0.187 29.263 29.460 -0.016 0.000 1.101 204 W HN 0.071 nan 8.180 nan 0.000 0.577 205 Q N 0.498 120.368 119.800 0.116 0.000 2.466 205 Q HA -0.031 4.310 4.340 0.001 0.000 0.210 205 Q C 0.222 176.207 176.000 -0.026 0.000 0.961 205 Q CA 0.248 56.044 55.803 -0.012 0.000 0.953 205 Q CB -0.263 28.504 28.738 0.048 0.000 1.011 205 Q HN 0.181 nan 8.270 nan 0.000 0.516 206 N N 1.093 119.804 118.700 0.018 0.000 2.457 206 N HA 0.112 4.852 4.740 0.001 0.000 0.250 206 N C -2.013 173.512 175.510 0.024 0.000 0.982 206 N CA -1.972 51.103 53.050 0.041 0.000 0.941 206 N CB 1.185 39.737 38.487 0.108 0.000 1.120 206 N HN -0.113 nan 8.380 nan 0.000 0.505 207 P HA -0.118 nan 4.420 nan 0.000 0.223 207 P C 0.592 177.968 177.300 0.127 0.000 1.144 207 P CA 1.034 64.141 63.100 0.012 0.000 0.783 207 P CB 0.242 31.928 31.700 -0.023 0.000 0.771 208 R N -1.494 119.096 120.500 0.150 0.000 2.300 208 R HA 0.119 4.460 4.340 0.001 0.000 0.199 208 R C 0.363 176.869 176.300 0.344 0.000 0.920 208 R CA -0.176 56.071 56.100 0.245 0.000 1.046 208 R CB -0.148 30.236 30.300 0.140 0.000 0.984 208 R HN 0.157 nan 8.270 nan 0.000 0.493 209 N N 1.342 120.175 118.700 0.221 0.000 2.497 209 N HA -0.018 4.723 4.740 0.001 0.000 0.271 209 N C -0.861 174.579 175.510 -0.116 0.000 1.142 209 N CA 0.199 53.263 53.050 0.023 0.000 0.965 209 N CB 0.863 39.353 38.487 0.005 0.000 1.077 209 N HN 0.160 nan 8.380 nan 0.000 0.462 210 H N 1.941 120.665 119.070 -0.577 0.000 2.539 210 H HA 0.434 4.991 4.556 0.001 0.000 0.332 210 H C -1.336 173.594 175.328 -0.663 0.000 1.031 210 H CA -0.582 54.970 56.048 -0.828 0.000 1.206 210 H CB 0.100 29.201 29.762 -1.101 0.000 1.446 210 H HN 0.294 nan 8.280 nan 0.000 0.496 211 F N 4.323 123.916 119.950 -0.595 0.000 2.458 211 F HA 0.499 5.027 4.527 0.001 0.000 0.336 211 F C 0.209 175.765 175.800 -0.406 0.000 1.114 211 F CA -0.798 57.034 58.000 -0.280 0.000 0.987 211 F CB 1.641 40.708 39.000 0.111 0.000 1.130 211 F HN 0.449 nan 8.300 nan 0.000 0.458 212 R N 2.321 122.796 120.500 -0.042 0.000 2.538 212 R HA 0.575 4.916 4.340 0.001 0.000 0.292 212 R C -1.803 174.497 176.300 -0.000 0.000 1.008 212 R CA -0.531 55.532 56.100 -0.063 0.000 0.896 212 R CB 1.613 31.852 30.300 -0.101 0.000 1.187 212 R HN 0.887 nan 8.270 nan 0.000 0.440 213 c N 4.798 123.246 118.600 -0.252 0.000 2.255 213 c HA 0.392 4.963 4.570 0.001 0.000 0.326 213 c C -0.228 173.679 174.090 -0.306 0.000 1.258 213 c CA -0.248 55.729 56.329 -0.587 0.000 1.676 213 c CB 0.639 42.553 42.510 -0.993 0.000 2.314 213 c HN 0.886 nan 8.230 nan 0.000 0.509 214 Q N 4.806 124.490 119.800 -0.192 0.000 2.322 214 Q HA 0.660 5.001 4.340 0.001 0.000 0.265 214 Q C -1.572 174.355 176.000 -0.121 0.000 0.985 214 Q CA -0.450 55.274 55.803 -0.132 0.000 0.849 214 Q CB 1.642 30.314 28.738 -0.110 0.000 1.274 214 Q HN 0.704 nan 8.270 nan 0.000 0.449 215 V N 4.197 124.029 119.914 -0.137 0.000 2.378 215 V HA 0.193 4.314 4.120 0.001 0.000 0.288 215 V C -0.534 175.485 176.094 -0.124 0.000 1.016 215 V CA -0.745 61.474 62.300 -0.135 0.000 0.840 215 V CB 1.474 33.192 31.823 -0.175 0.000 0.994 215 V HN 0.781 nan 8.190 nan 0.000 0.431 216 Q N 4.174 123.901 119.800 -0.121 0.000 2.314 216 Q HA 0.377 4.718 4.340 0.001 0.000 0.257 216 Q C -1.171 174.676 176.000 -0.255 0.000 0.975 216 Q CA -0.024 55.649 55.803 -0.216 0.000 0.933 216 Q CB 0.857 29.450 28.738 -0.242 0.000 1.195 216 Q HN 0.591 nan 8.270 nan 0.000 0.426 217 F N 4.958 124.676 119.950 -0.387 0.000 2.410 217 F HA 0.426 4.953 4.527 0.001 0.000 0.349 217 F C -1.502 174.080 175.800 -0.363 0.000 1.117 217 F CA -0.806 57.018 58.000 -0.294 0.000 1.104 217 F CB 0.644 39.539 39.000 -0.173 0.000 1.122 217 F HN 0.522 nan 8.300 nan 0.000 0.483 218 Y N 5.487 125.306 120.300 -0.802 0.000 2.385 218 Y HA 0.574 5.125 4.550 0.001 0.000 0.341 218 Y C 0.627 175.975 175.900 -0.920 0.000 0.965 218 Y CA -0.093 57.646 58.100 -0.601 0.000 1.180 218 Y CB 1.247 39.539 38.460 -0.279 0.000 1.139 218 Y HN 0.767 nan 8.280 nan 0.000 0.502 219 G N 1.787 110.264 108.800 -0.540 0.000 3.324 219 G HA2 0.403 4.363 3.960 0.001 0.000 0.188 219 G HA3 0.403 4.363 3.960 0.001 0.000 0.188 219 G C -0.983 173.877 174.900 -0.066 0.000 1.384 219 G CA -0.535 44.371 45.100 -0.324 0.000 0.841 219 G HN 0.245 nan 8.290 nan 0.000 0.758 220 L N 1.113 122.323 121.223 -0.023 0.000 2.454 220 L HA 0.656 4.996 4.340 0.001 0.000 0.256 220 L C 0.635 177.497 176.870 -0.014 0.000 1.136 220 L CA -0.170 54.662 54.840 -0.013 0.000 0.804 220 L CB 1.650 43.679 42.059 -0.051 0.000 1.181 220 L HN 0.655 nan 8.230 nan 0.000 0.469 221 S N -1.875 113.827 115.700 0.003 0.000 2.588 221 S HA 0.395 4.866 4.470 0.001 0.000 0.275 221 S C 0.397 175.004 174.600 0.012 0.000 1.130 221 S CA -0.843 57.360 58.200 0.005 0.000 0.855 221 S CB 1.333 64.543 63.200 0.016 0.000 1.116 221 S HN 0.566 nan 8.310 nan 0.000 0.472 222 E N 1.188 121.393 120.200 0.009 0.000 2.233 222 E HA -0.279 4.072 4.350 0.001 0.000 0.199 222 E C 1.603 178.219 176.600 0.028 0.000 1.004 222 E CA 1.095 57.505 56.400 0.016 0.000 0.819 222 E CB -0.278 29.428 29.700 0.011 0.000 0.738 222 E HN 0.711 nan 8.360 nan 0.000 0.478 223 N N 0.971 119.687 118.700 0.026 0.000 2.149 223 N HA -0.117 4.624 4.740 0.001 0.000 0.188 223 N C -0.096 175.439 175.510 0.041 0.000 1.019 223 N CA 0.775 53.842 53.050 0.029 0.000 0.857 223 N CB 0.192 38.694 38.487 0.025 0.000 0.997 223 N HN 0.073 nan 8.380 nan 0.000 0.426 224 D N 0.871 121.303 120.400 0.054 0.000 2.225 224 D HA 0.138 4.778 4.640 0.001 0.000 0.249 224 D C -0.329 176.038 176.300 0.111 0.000 1.052 224 D CA -0.101 53.947 54.000 0.080 0.000 0.909 224 D CB 1.672 42.530 40.800 0.096 0.000 1.186 224 D HN 0.180 nan 8.370 nan 0.000 0.431 225 E N 0.501 120.776 120.200 0.125 0.000 2.283 225 E HA 0.325 4.676 4.350 0.001 0.000 0.267 225 E C -1.049 175.713 176.600 0.271 0.000 1.045 225 E CA -0.802 55.688 56.400 0.150 0.000 0.884 225 E CB 1.605 31.357 29.700 0.087 0.000 1.106 225 E HN 0.427 nan 8.360 nan 0.000 0.408 226 W N 3.059 124.359 121.300 0.001 0.000 3.042 226 W HA 0.163 4.825 4.660 0.002 0.000 0.337 226 W C -0.673 175.843 176.519 -0.005 0.000 1.086 226 W CA -0.494 56.848 57.345 -0.004 0.000 1.236 226 W CB 1.834 31.291 29.460 -0.005 0.000 1.381 226 W HN 0.656 nan 8.180 nan 0.000 0.472 227 T N -0.250 113.993 114.554 -0.519 0.000 3.043 227 T HA 0.156 4.507 4.350 0.001 0.000 0.272 227 T C 0.401 174.825 174.700 -0.461 0.000 0.990 227 T CA -0.060 61.825 62.100 -0.359 0.000 0.897 227 T CB 0.638 69.367 68.868 -0.232 0.000 1.111 227 T HN 0.343 nan 8.240 nan 0.000 0.529 228 Q N 1.428 120.690 119.800 -0.897 0.000 2.368 228 Q HA 0.205 4.546 4.340 0.001 0.000 0.237 228 Q C 0.210 176.151 176.000 -0.099 0.000 0.987 228 Q CA 0.108 55.608 55.803 -0.505 0.000 0.896 228 Q CB 1.062 29.445 28.738 -0.591 0.000 1.241 228 Q HN 0.209 nan 8.270 nan 0.000 0.485 229 D N 0.249 120.654 120.400 0.007 0.000 2.183 229 D HA -0.086 4.554 4.640 0.001 0.000 0.203 229 D C 0.538 176.934 176.300 0.160 0.000 0.969 229 D CA 0.818 54.864 54.000 0.076 0.000 0.842 229 D CB 0.257 41.085 40.800 0.048 0.000 0.957 229 D HN 0.388 nan 8.370 nan 0.000 0.484 230 R N 0.420 121.057 120.500 0.227 0.000 2.707 230 R HA 0.473 4.814 4.340 0.001 0.000 0.270 230 R C -0.061 176.394 176.300 0.259 0.000 1.083 230 R CA -0.552 55.685 56.100 0.229 0.000 1.182 230 R CB 0.483 30.922 30.300 0.231 0.000 1.084 230 R HN -0.130 nan 8.270 nan 0.000 0.528 231 A N 1.896 124.779 122.820 0.103 0.000 2.546 231 A HA 0.016 4.337 4.320 0.001 0.000 0.243 231 A C 0.025 177.468 177.584 -0.234 0.000 1.063 231 A CA -0.075 51.955 52.037 -0.013 0.000 0.757 231 A CB -0.005 18.976 19.000 -0.033 0.000 0.991 231 A HN 0.769 nan 8.150 nan 0.000 0.503 232 K N 4.249 124.392 120.400 -0.429 0.000 2.453 232 K HA 0.085 4.406 4.320 0.001 0.000 0.280 232 K C -1.993 174.213 176.600 -0.658 0.000 1.045 232 K CA -1.075 54.620 56.287 -0.986 0.000 1.059 232 K CB 0.420 32.574 32.500 -0.577 0.000 0.901 232 K HN 0.442 nan 8.250 nan 0.000 0.475 233 P HA -0.013 nan 4.420 nan 0.000 0.231 233 P C -0.074 177.170 177.300 -0.094 0.000 1.756 233 P CA -0.251 62.644 63.100 -0.342 0.000 0.990 233 P CB -0.402 31.092 31.700 -0.343 0.000 1.973 234 V N -0.935 118.914 119.914 -0.109 0.000 3.051 234 V HA 0.216 4.337 4.120 0.001 0.000 0.306 234 V C 0.654 176.785 176.094 0.062 0.000 1.083 234 V CA -0.293 61.984 62.300 -0.039 0.000 1.104 234 V CB -0.603 31.181 31.823 -0.065 0.000 1.027 234 V HN 0.167 nan 8.190 nan 0.000 0.483 235 T N 5.045 119.594 114.554 -0.009 0.000 2.866 235 T HA 0.336 4.687 4.350 0.001 0.000 0.293 235 T C 0.026 174.698 174.700 -0.048 0.000 1.005 235 T CA 0.502 62.560 62.100 -0.070 0.000 1.162 235 T CB -0.467 68.343 68.868 -0.097 0.000 0.968 235 T HN 1.090 nan 8.240 nan 0.000 0.530 236 Q N 2.077 121.852 119.800 -0.042 0.000 2.578 236 Q HA 0.496 4.837 4.340 0.001 0.000 0.284 236 Q C -1.257 174.695 176.000 -0.080 0.000 0.960 236 Q CA -1.182 54.592 55.803 -0.049 0.000 0.809 236 Q CB 1.222 29.954 28.738 -0.010 0.000 1.462 236 Q HN 0.729 nan 8.270 nan 0.000 0.392 237 I N -0.337 120.174 120.570 -0.100 0.000 2.342 237 I HA 0.672 4.843 4.170 0.001 0.000 0.291 237 I C -0.910 175.150 176.117 -0.096 0.000 1.010 237 I CA -0.980 60.252 61.300 -0.114 0.000 1.308 237 I CB 1.404 39.322 38.000 -0.137 0.000 1.400 237 I HN 0.354 nan 8.210 nan 0.000 0.488 238 V N 5.593 125.448 119.914 -0.099 0.000 2.448 238 V HA 0.617 4.738 4.120 0.001 0.000 0.295 238 V C 0.094 176.122 176.094 -0.110 0.000 1.025 238 V CA -0.208 62.035 62.300 -0.095 0.000 0.859 238 V CB 1.421 33.187 31.823 -0.094 0.000 0.988 238 V HN 1.003 nan 8.190 nan 0.000 0.431 239 S N 2.804 118.443 115.700 -0.102 0.000 2.595 239 S HA 0.973 5.444 4.470 0.001 0.000 0.281 239 S C -0.615 173.932 174.600 -0.089 0.000 1.117 239 S CA -0.588 57.544 58.200 -0.114 0.000 0.873 239 S CB 2.307 65.431 63.200 -0.127 0.000 1.108 239 S HN 1.351 nan 8.310 nan 0.000 0.477 240 A N 1.152 123.911 122.820 -0.102 0.000 2.435 240 A HA 0.853 5.174 4.320 0.001 0.000 0.304 240 A C -0.684 176.868 177.584 -0.054 0.000 1.064 240 A CA -0.841 51.154 52.037 -0.071 0.000 0.727 240 A CB 1.304 20.248 19.000 -0.094 0.000 1.284 240 A HN 0.984 nan 8.150 nan 0.000 0.415 241 E N 0.619 120.820 120.200 0.001 0.000 2.343 241 E HA 0.791 5.142 4.350 0.001 0.000 0.270 241 E C -0.802 175.848 176.600 0.083 0.000 0.895 241 E CA -1.061 55.344 56.400 0.009 0.000 0.767 241 E CB 2.275 32.004 29.700 0.049 0.000 1.248 241 E HN 1.038 nan 8.360 nan 0.000 0.440 242 A N 2.093 124.973 122.820 0.101 0.000 2.422 242 A HA 0.556 4.877 4.320 0.001 0.000 0.302 242 A C -1.888 175.850 177.584 0.257 0.000 1.041 242 A CA -0.829 51.377 52.037 0.281 0.000 0.708 242 A CB 0.650 19.906 19.000 0.427 0.000 1.257 242 A HN 0.623 nan 8.150 nan 0.000 0.414 243 W N 1.209 122.669 121.300 0.266 0.000 2.375 243 W HA 0.537 5.198 4.660 0.001 0.000 0.336 243 W C 1.033 177.476 176.519 -0.126 0.000 1.160 243 W CA 0.429 57.869 57.345 0.158 0.000 1.266 243 W CB 1.251 30.762 29.460 0.085 0.000 1.195 243 W HN 1.000 nan 8.180 nan 0.000 0.599 244 G N 1.555 110.380 108.800 0.042 0.000 2.554 244 G HA2 0.231 4.192 3.960 0.001 0.000 0.238 244 G HA3 0.231 4.192 3.960 0.001 0.000 0.238 244 G C -0.834 173.713 174.900 -0.588 0.000 1.259 244 G CA -0.691 44.057 45.100 -0.587 0.000 0.843 244 G HN 0.495 nan 8.290 nan 0.000 0.582 245 R N 1.824 121.755 120.500 -0.949 0.000 2.310 245 R HA 0.499 4.840 4.340 0.001 0.000 0.324 245 R C 1.141 177.297 176.300 -0.240 0.000 0.955 245 R CA -0.188 55.668 56.100 -0.407 0.000 0.830 245 R CB 1.080 31.259 30.300 -0.201 0.000 1.154 245 R HN 0.506 nan 8.270 nan 0.000 0.458 246 A N 3.757 126.507 122.820 -0.117 0.000 1.851 246 A HA -0.130 4.191 4.320 0.001 0.000 0.216 246 A C 0.516 178.087 177.584 -0.022 0.000 1.195 246 A CA 1.608 53.610 52.037 -0.058 0.000 0.622 246 A CB -0.680 18.298 19.000 -0.036 0.000 0.831 246 A HN 1.011 nan 8.150 nan 0.000 0.444 247 D N 0.000 120.397 120.400 -0.004 0.000 6.856 247 D HA 0.000 4.641 4.640 0.001 0.000 0.175 247 D CA 0.000 54.015 54.000 0.025 0.000 0.868 247 D CB 0.000 40.835 40.800 0.058 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683