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 1jws_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQXXX HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 D N 0.438 120.838 120.400 0.000 0.000 2.338 2 D HA 0.367 5.006 4.640 -0.002 0.000 0.255 2 D C 1.543 177.841 176.300 -0.004 0.000 1.237 2 D CA 0.547 54.547 54.000 0.001 0.000 0.883 2 D CB 1.192 41.992 40.800 0.000 0.000 1.087 2 D HN 0.452 nan 8.370 nan 0.000 0.485 3 T N 0.520 115.074 114.554 -0.001 0.000 2.985 3 T HA 0.178 4.527 4.350 -0.002 0.000 0.254 3 T C 0.859 175.555 174.700 -0.008 0.000 1.021 3 T CA -0.445 61.651 62.100 -0.006 0.000 0.957 3 T CB 0.240 69.108 68.868 -0.001 0.000 1.047 3 T HN 0.194 nan 8.240 nan 0.000 0.511 4 R N 3.419 123.921 120.500 0.003 0.000 2.638 4 R HA 0.263 4.601 4.340 -0.002 0.000 0.268 4 R C -2.276 174.006 176.300 -0.030 0.000 1.006 4 R CA -0.871 55.237 56.100 0.014 0.000 1.088 4 R CB -0.467 29.856 30.300 0.038 0.000 0.950 4 R HN 0.329 nan 8.270 nan 0.000 0.419 5 P HA 0.140 nan 4.420 nan 0.000 0.277 5 P C -0.827 176.234 177.300 -0.398 0.000 1.240 5 P CA -0.270 62.697 63.100 -0.223 0.000 0.798 5 P CB 0.916 32.482 31.700 -0.224 0.000 0.979 6 R N 1.358 121.544 120.500 -0.522 0.000 2.720 6 R HA 0.631 4.970 4.340 -0.002 0.000 0.272 6 R C -0.496 175.269 176.300 -0.892 0.000 0.991 6 R CA -0.591 55.228 56.100 -0.468 0.000 1.010 6 R CB 0.433 30.604 30.300 -0.216 0.000 1.141 6 R HN 0.449 nan 8.270 nan 0.000 0.494 7 F N 1.009 120.971 119.950 0.020 0.000 2.536 7 F HA 0.377 4.902 4.527 -0.002 0.000 0.322 7 F C -0.305 175.516 175.800 0.036 0.000 1.144 7 F CA -0.934 57.081 58.000 0.025 0.000 0.924 7 F CB 1.502 40.586 39.000 0.139 0.000 1.181 7 F HN 0.150 nan 8.300 nan 0.000 0.438 8 L N 4.206 125.462 121.223 0.055 0.000 2.333 8 L HA 0.637 4.976 4.340 -0.002 0.000 0.269 8 L C -1.660 175.344 176.870 0.223 0.000 1.010 8 L CA -0.803 54.091 54.840 0.090 0.000 0.818 8 L CB 2.098 44.136 42.059 -0.036 0.000 1.306 8 L HN 0.737 nan 8.230 nan 0.000 0.430 9 W N 5.906 127.257 121.300 0.084 0.000 3.042 9 W HA 0.487 5.145 4.660 -0.002 0.000 0.337 9 W C -1.825 174.744 176.519 0.084 0.000 1.086 9 W CA -0.470 56.952 57.345 0.128 0.000 1.236 9 W CB 1.874 31.433 29.460 0.164 0.000 1.381 9 W HN 0.607 nan 8.180 nan 0.000 0.472 10 Q N 3.870 123.278 119.800 -0.653 0.000 2.377 10 Q HA 0.606 4.945 4.340 -0.002 0.000 0.271 10 Q C -1.653 173.931 176.000 -0.693 0.000 1.077 10 Q CA -1.146 54.373 55.803 -0.473 0.000 0.820 10 Q CB 3.334 31.910 28.738 -0.270 0.000 1.347 10 Q HN 0.378 nan 8.270 nan 0.000 0.444 11 L N 1.869 122.896 121.223 -0.327 0.000 2.438 11 L HA 0.508 4.847 4.340 -0.002 0.000 0.270 11 L C -1.853 174.876 176.870 -0.235 0.000 0.972 11 L CA -0.218 54.448 54.840 -0.291 0.000 0.831 11 L CB 1.793 43.814 42.059 -0.062 0.000 1.273 11 L HN 0.493 nan 8.230 nan 0.000 0.405 12 K N 5.516 125.711 120.400 -0.342 0.000 2.471 12 K HA 0.546 4.865 4.320 -0.002 0.000 0.252 12 K C -1.653 174.760 176.600 -0.311 0.000 0.938 12 K CA -0.305 55.861 56.287 -0.203 0.000 0.796 12 K CB 2.002 34.451 32.500 -0.085 0.000 1.161 12 K HN 0.341 nan 8.250 nan 0.000 0.425 13 F N 2.188 122.193 119.950 0.092 0.000 2.347 13 F HA 0.246 4.772 4.527 -0.002 0.000 0.366 13 F C 0.127 176.026 175.800 0.164 0.000 1.107 13 F CA -0.712 57.358 58.000 0.118 0.000 1.058 13 F CB 1.362 40.412 39.000 0.083 0.000 1.236 13 F HN 0.318 nan 8.300 nan 0.000 0.456 14 E N 2.760 123.112 120.200 0.253 0.000 2.133 14 E HA 0.395 4.744 4.350 -0.002 0.000 0.274 14 E C -1.153 175.473 176.600 0.043 0.000 0.930 14 E CA -0.671 55.785 56.400 0.094 0.000 0.770 14 E CB 1.426 31.154 29.700 0.046 0.000 1.104 14 E HN 0.444 nan 8.360 nan 0.000 0.403 15 c N 4.020 122.581 118.600 -0.066 0.000 2.239 15 c HA 0.252 4.821 4.570 -0.002 0.000 0.325 15 c C -0.063 173.712 174.090 -0.525 0.000 1.231 15 c CA -0.675 55.533 56.329 -0.203 0.000 1.652 15 c CB -0.701 41.739 42.510 -0.116 0.000 2.284 15 c HN 0.677 nan 8.230 nan 0.000 0.499 16 H N 2.968 121.810 119.070 -0.381 0.000 2.519 16 H HA 0.369 4.924 4.556 -0.002 0.000 0.316 16 H C -0.771 174.124 175.328 -0.721 0.000 1.065 16 H CA 0.078 55.880 56.048 -0.411 0.000 1.264 16 H CB 0.902 30.570 29.762 -0.157 0.000 1.413 16 H HN 0.509 nan 8.280 nan 0.000 0.465 17 F N 3.095 122.836 119.950 -0.349 0.000 2.443 17 F HA 0.350 4.876 4.527 -0.002 0.000 0.335 17 F C -0.335 175.115 175.800 -0.584 0.000 1.104 17 F CA -0.767 57.046 58.000 -0.312 0.000 1.013 17 F CB 1.031 39.936 39.000 -0.158 0.000 1.136 17 F HN 0.314 nan 8.300 nan 0.000 0.470 18 F N 2.060 122.111 119.950 0.167 0.000 2.507 18 F HA 0.337 4.863 4.527 -0.002 0.000 0.328 18 F C 0.183 176.024 175.800 0.069 0.000 1.136 18 F CA -1.466 56.594 58.000 0.100 0.000 0.930 18 F CB 1.332 40.364 39.000 0.054 0.000 1.166 18 F HN 0.587 nan 8.300 nan 0.000 0.436 19 N N 2.719 121.536 118.700 0.196 0.000 2.648 19 N HA -0.175 4.563 4.740 -0.002 0.000 0.265 19 N C 0.550 176.108 175.510 0.080 0.000 1.100 19 N CA 1.285 54.407 53.050 0.120 0.000 0.715 19 N CB -0.648 37.905 38.487 0.111 0.000 0.881 19 N HN 1.305 nan 8.380 nan 0.000 0.548 20 G N 1.044 109.883 108.800 0.064 0.000 2.565 20 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.295 20 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.295 20 G C 0.472 175.243 174.900 -0.214 0.000 1.165 20 G CA 1.236 46.333 45.100 -0.007 0.000 0.977 20 G HN 1.267 nan 8.290 nan 0.000 0.546 21 T N 0.459 114.867 114.554 -0.244 0.000 3.308 21 T HA 0.475 4.824 4.350 -0.002 0.000 0.270 21 T C 1.238 175.928 174.700 -0.016 0.000 0.992 21 T CA 1.123 63.088 62.100 -0.224 0.000 0.931 21 T CB -0.042 68.607 68.868 -0.364 0.000 1.142 21 T HN 0.516 nan 8.240 nan 0.000 0.525 22 E N 1.071 121.293 120.200 0.036 0.000 2.021 22 E HA 0.095 4.444 4.350 -0.002 0.000 0.189 22 E C 0.970 177.616 176.600 0.077 0.000 0.980 22 E CA 0.363 56.795 56.400 0.054 0.000 0.803 22 E CB 0.361 30.096 29.700 0.058 0.000 0.766 22 E HN 0.196 nan 8.360 nan 0.000 0.449 23 R N 0.817 121.399 120.500 0.137 0.000 2.393 23 R HA 0.352 4.691 4.340 -0.002 0.000 0.315 23 R C -1.642 174.812 176.300 0.257 0.000 0.952 23 R CA -0.313 55.865 56.100 0.130 0.000 0.842 23 R CB 1.571 31.894 30.300 0.039 0.000 1.163 23 R HN -0.029 nan 8.270 nan 0.000 0.450 24 V N 4.840 124.838 119.914 0.141 0.000 2.604 24 V HA 0.544 4.663 4.120 -0.002 0.000 0.305 24 V C -0.260 175.889 176.094 0.091 0.000 1.043 24 V CA -0.877 61.469 62.300 0.076 0.000 0.888 24 V CB 2.016 33.816 31.823 -0.038 0.000 0.995 24 V HN 0.675 nan 8.190 nan 0.000 0.429 25 R N 3.554 124.135 120.500 0.136 0.000 2.476 25 R HA 0.640 4.979 4.340 -0.002 0.000 0.305 25 R C -1.814 174.584 176.300 0.162 0.000 0.965 25 R CA -0.705 55.484 56.100 0.149 0.000 0.867 25 R CB 1.562 31.980 30.300 0.196 0.000 1.176 25 R HN 0.596 nan 8.270 nan 0.000 0.447 26 L N 5.345 126.669 121.223 0.168 0.000 2.275 26 L HA 0.469 4.808 4.340 -0.002 0.000 0.288 26 L C -1.602 175.429 176.870 0.269 0.000 1.046 26 L CA -0.587 54.395 54.840 0.237 0.000 0.805 26 L CB 1.436 43.656 42.059 0.268 0.000 1.193 26 L HN 0.627 nan 8.230 nan 0.000 0.426 27 L N 5.210 126.607 121.223 0.289 0.000 2.353 27 L HA 0.468 4.807 4.340 -0.002 0.000 0.270 27 L C -0.487 176.507 176.870 0.206 0.000 1.003 27 L CA -0.080 54.900 54.840 0.234 0.000 0.862 27 L CB 1.177 43.371 42.059 0.226 0.000 1.221 27 L HN 0.764 nan 8.230 nan 0.000 0.430 28 E N 5.496 125.830 120.200 0.224 0.000 2.167 28 E HA 0.492 4.840 4.350 -0.002 0.000 0.284 28 E C -0.955 175.668 176.600 0.038 0.000 1.016 28 E CA -0.561 55.882 56.400 0.072 0.000 0.817 28 E CB 0.637 30.444 29.700 0.179 0.000 1.080 28 E HN 0.564 nan 8.360 nan 0.000 0.397 29 R N 3.212 123.640 120.500 -0.120 0.000 2.621 29 R HA 0.517 4.855 4.340 -0.002 0.000 0.284 29 R C -1.195 175.003 176.300 -0.169 0.000 0.998 29 R CA -0.836 55.225 56.100 -0.066 0.000 0.895 29 R CB 1.047 31.325 30.300 -0.037 0.000 1.195 29 R HN 0.360 nan 8.270 nan 0.000 0.450 30 C N 3.607 122.842 119.300 -0.109 0.000 2.355 30 C HA 0.637 5.096 4.460 -0.002 0.000 0.332 30 C C -0.042 174.756 174.990 -0.319 0.000 1.255 30 C CA -0.624 58.219 59.018 -0.292 0.000 1.792 30 C CB 0.404 28.125 27.740 -0.033 0.000 2.300 30 C HN 0.644 nan 8.230 nan 0.000 0.515 31 I N 3.486 123.725 120.570 -0.552 0.000 2.478 31 I HA 0.195 4.364 4.170 -0.002 0.000 0.287 31 I C 0.066 176.029 176.117 -0.258 0.000 1.042 31 I CA -0.440 60.679 61.300 -0.301 0.000 1.067 31 I CB 0.688 38.545 38.000 -0.238 0.000 1.233 31 I HN 0.712 nan 8.210 nan 0.000 0.431 32 Y N 7.789 128.022 120.300 -0.112 0.000 2.314 32 Y HA 0.024 4.572 4.550 -0.002 0.000 0.259 32 Y C 1.645 177.591 175.900 0.076 0.000 1.052 32 Y CA 1.754 59.903 58.100 0.082 0.000 1.056 32 Y CB 0.079 38.636 38.460 0.162 0.000 1.023 32 Y HN 0.531 nan 8.280 nan 0.000 0.471 33 N N -0.479 117.951 118.700 -0.450 0.000 2.324 33 N HA -0.034 4.705 4.740 -0.002 0.000 0.192 33 N C 0.910 176.304 175.510 -0.192 0.000 1.046 33 N CA 1.154 53.932 53.050 -0.453 0.000 0.898 33 N CB -0.138 38.059 38.487 -0.483 0.000 1.079 33 N HN 0.484 nan 8.380 nan 0.000 0.456 34 Q N 0.224 119.954 119.800 -0.116 0.000 2.086 34 Q HA 0.217 4.556 4.340 -0.002 0.000 0.220 34 Q C -1.117 174.864 176.000 -0.032 0.000 0.792 34 Q CA 0.023 55.784 55.803 -0.070 0.000 1.062 34 Q CB 0.781 29.483 28.738 -0.059 0.000 1.198 34 Q HN 0.201 nan 8.270 nan 0.000 0.466 35 E N 1.018 121.214 120.200 -0.006 0.000 2.234 35 E HA 0.168 4.517 4.350 -0.002 0.000 0.266 35 E C -1.436 175.182 176.600 0.030 0.000 0.877 35 E CA -0.447 55.969 56.400 0.027 0.000 0.758 35 E CB 1.996 31.737 29.700 0.068 0.000 1.170 35 E HN 0.162 nan 8.360 nan 0.000 0.415 36 E N 2.030 122.237 120.200 0.012 0.000 2.257 36 E HA 0.028 4.376 4.350 -0.002 0.000 0.278 36 E C 0.372 176.997 176.600 0.041 0.000 1.049 36 E CA 0.080 56.482 56.400 0.004 0.000 0.876 36 E CB 0.677 30.379 29.700 0.003 0.000 1.035 36 E HN 0.598 nan 8.360 nan 0.000 0.419 37 S N 3.361 119.095 115.700 0.056 0.000 2.384 37 S HA 0.073 4.541 4.470 -0.002 0.000 0.217 37 S C 0.686 175.343 174.600 0.096 0.000 1.041 37 S CA 0.136 58.387 58.200 0.085 0.000 0.948 37 S CB 0.256 63.529 63.200 0.121 0.000 0.872 37 S HN 0.280 nan 8.310 nan 0.000 0.512 38 V N 2.014 122.008 119.914 0.133 0.000 3.074 38 V HA 0.825 4.944 4.120 -0.002 0.000 0.314 38 V C -0.439 175.801 176.094 0.244 0.000 1.117 38 V CA -1.126 61.294 62.300 0.201 0.000 1.014 38 V CB 1.704 33.683 31.823 0.261 0.000 1.057 38 V HN 0.870 nan 8.190 nan 0.000 0.438 39 R N 1.076 121.784 120.500 0.346 0.000 2.712 39 R HA 0.649 4.988 4.340 -0.002 0.000 0.272 39 R C -2.412 174.163 176.300 0.457 0.000 1.032 39 R CA -0.681 55.623 56.100 0.340 0.000 0.874 39 R CB 1.563 31.963 30.300 0.166 0.000 1.256 39 R HN 0.604 nan 8.270 nan 0.000 0.468 40 F N 2.112 122.154 119.950 0.153 0.000 2.499 40 F HA 0.427 4.953 4.527 -0.002 0.000 0.333 40 F C -1.340 174.431 175.800 -0.049 0.000 1.138 40 F CA -0.745 57.196 58.000 -0.098 0.000 0.945 40 F CB 1.888 40.609 39.000 -0.465 0.000 1.181 40 F HN 0.629 nan 8.300 nan 0.000 0.435 41 D N 3.430 123.481 120.400 -0.581 0.000 2.280 41 D HA 0.145 4.784 4.640 -0.002 0.000 0.236 41 D C 0.923 176.772 176.300 -0.751 0.000 1.082 41 D CA 0.090 53.851 54.000 -0.399 0.000 0.834 41 D CB 2.031 42.678 40.800 -0.255 0.000 1.100 41 D HN 0.636 nan 8.370 nan 0.000 0.486 42 S N 2.693 118.198 115.700 -0.326 0.000 2.442 42 S HA -0.169 4.299 4.470 -0.002 0.000 0.236 42 S C 1.069 175.561 174.600 -0.180 0.000 1.007 42 S CA 0.741 58.852 58.200 -0.149 0.000 0.965 42 S CB 0.125 63.421 63.200 0.160 0.000 0.773 42 S HN 0.403 nan 8.310 nan 0.000 0.504 43 D N 1.253 121.545 120.400 -0.179 0.000 2.183 43 D HA 0.053 4.692 4.640 -0.002 0.000 0.203 43 D C 1.920 178.116 176.300 -0.172 0.000 0.969 43 D CA 0.640 54.555 54.000 -0.142 0.000 0.842 43 D CB -0.175 40.551 40.800 -0.124 0.000 0.957 43 D HN 0.378 nan 8.370 nan 0.000 0.484 44 V N -0.538 119.220 119.914 -0.261 0.000 2.649 44 V HA 0.136 4.254 4.120 -0.002 0.000 0.248 44 V C 1.906 177.847 176.094 -0.256 0.000 1.054 44 V CA 1.207 63.363 62.300 -0.239 0.000 1.073 44 V CB -0.210 31.460 31.823 -0.255 0.000 0.699 44 V HN 0.375 nan 8.190 nan 0.000 0.463 45 G N 1.128 109.679 108.800 -0.415 0.000 2.176 45 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.253 45 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.253 45 G C 0.082 174.897 174.900 -0.143 0.000 0.979 45 G CA 0.516 45.472 45.100 -0.240 0.000 0.641 45 G HN 0.754 nan 8.290 nan 0.000 0.530 46 E N -1.626 118.370 120.200 -0.340 0.000 2.429 46 E HA 0.589 4.937 4.350 -0.002 0.000 0.280 46 E C -0.967 175.592 176.600 -0.069 0.000 1.068 46 E CA -1.419 54.964 56.400 -0.028 0.000 0.837 46 E CB 0.611 30.352 29.700 0.069 0.000 1.357 46 E HN 0.114 nan 8.360 nan 0.000 0.455 47 Y N 0.583 121.070 120.300 0.311 0.000 2.397 47 Y HA 0.367 4.916 4.550 -0.002 0.000 0.335 47 Y C 0.440 176.430 175.900 0.149 0.000 1.213 47 Y CA 0.020 58.298 58.100 0.296 0.000 1.391 47 Y CB 0.733 39.448 38.460 0.424 0.000 1.293 47 Y HN 0.196 nan 8.280 nan 0.000 0.557 48 R N 1.336 122.011 120.500 0.290 0.000 2.621 48 R HA 0.621 4.959 4.340 -0.002 0.000 0.284 48 R C -0.981 175.416 176.300 0.161 0.000 0.998 48 R CA -1.272 54.923 56.100 0.159 0.000 0.895 48 R CB 1.814 32.157 30.300 0.073 0.000 1.195 48 R HN 0.740 nan 8.270 nan 0.000 0.450 49 A N 1.965 124.850 122.820 0.108 0.000 2.401 49 A HA 0.341 4.660 4.320 -0.002 0.000 0.259 49 A C 0.913 178.538 177.584 0.067 0.000 1.103 49 A CA -0.372 51.714 52.037 0.082 0.000 0.789 49 A CB 0.568 19.594 19.000 0.043 0.000 1.035 49 A HN 0.474 nan 8.150 nan 0.000 0.491 50 V N 1.640 121.595 119.914 0.068 0.000 3.307 50 V HA 0.093 4.212 4.120 -0.002 0.000 0.253 50 V C 1.129 177.248 176.094 0.042 0.000 1.149 50 V CA 1.745 64.077 62.300 0.052 0.000 1.112 50 V CB -0.548 31.308 31.823 0.055 0.000 0.777 50 V HN 1.073 nan 8.190 nan 0.000 0.464 51 T N -4.351 110.229 114.554 0.043 0.000 2.864 51 T HA 0.375 4.723 4.350 -0.002 0.000 0.299 51 T C 0.426 175.141 174.700 0.025 0.000 1.166 51 T CA -0.584 61.538 62.100 0.036 0.000 1.007 51 T CB 2.229 71.126 68.868 0.047 0.000 1.219 51 T HN -0.091 nan 8.240 nan 0.000 0.506 52 E N 0.483 120.693 120.200 0.017 0.000 2.209 52 E HA -0.044 4.305 4.350 -0.002 0.000 0.196 52 E C 1.945 178.540 176.600 -0.008 0.000 0.993 52 E CA 0.792 57.194 56.400 0.003 0.000 0.819 52 E CB -0.388 29.313 29.700 0.001 0.000 0.745 52 E HN 0.630 nan 8.360 nan 0.000 0.477 53 L N 0.004 121.227 121.223 -0.000 0.000 2.187 53 L HA -0.130 4.209 4.340 -0.002 0.000 0.213 53 L C 2.207 179.064 176.870 -0.022 0.000 1.100 53 L CA 1.254 56.083 54.840 -0.018 0.000 0.765 53 L CB -0.338 41.719 42.059 -0.004 0.000 0.904 53 L HN 0.174 nan 8.230 nan 0.000 0.437 54 G N -1.458 107.342 108.800 -0.000 0.000 2.683 54 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.213 54 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.213 54 G C 1.612 176.478 174.900 -0.056 0.000 1.142 54 G CA -0.231 44.864 45.100 -0.010 0.000 0.793 54 G HN 0.182 nan 8.290 nan 0.000 0.534 55 R N 0.766 121.241 120.500 -0.041 0.000 2.113 55 R HA -0.137 4.202 4.340 -0.002 0.000 0.244 55 R C -0.156 176.090 176.300 -0.089 0.000 1.142 55 R CA 2.081 58.154 56.100 -0.045 0.000 0.953 55 R CB -0.989 29.294 30.300 -0.028 0.000 0.860 55 R HN 0.313 nan 8.270 nan 0.000 0.438 56 P HA -0.153 nan 4.420 nan 0.000 0.216 56 P C 0.356 177.511 177.300 -0.240 0.000 1.153 56 P CA 1.398 64.406 63.100 -0.154 0.000 0.858 56 P CB -0.036 31.563 31.700 -0.168 0.000 0.789 57 D N -0.584 119.582 120.400 -0.389 0.000 2.097 57 D HA -0.095 4.544 4.640 -0.002 0.000 0.197 57 D C 2.060 177.910 176.300 -0.751 0.000 0.984 57 D CA 1.529 55.013 54.000 -0.860 0.000 0.826 57 D CB -0.873 39.228 40.800 -1.166 0.000 0.973 57 D HN 0.060 nan 8.370 nan 0.000 0.460 58 A N 1.494 124.128 122.820 -0.311 0.000 1.865 58 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 58 A C 2.105 179.714 177.584 0.042 0.000 1.191 58 A CA 1.717 53.755 52.037 0.002 0.000 0.623 58 A CB -0.662 18.398 19.000 0.100 0.000 0.826 58 A HN 0.219 nan 8.150 nan 0.000 0.444 59 E N -1.755 118.441 120.200 -0.008 0.000 2.077 59 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 59 E C 1.967 178.604 176.600 0.062 0.000 0.989 59 E CA 1.515 57.936 56.400 0.036 0.000 0.800 59 E CB -0.358 29.352 29.700 0.016 0.000 0.746 59 E HN 0.768 nan 8.360 nan 0.000 0.452 60 Y N 0.769 120.972 120.300 -0.161 0.000 2.089 60 Y HA -0.245 4.304 4.550 -0.002 0.000 0.282 60 Y C 1.907 177.810 175.900 0.004 0.000 1.139 60 Y CA 1.424 59.436 58.100 -0.147 0.000 1.123 60 Y CB -0.560 37.715 38.460 -0.309 0.000 0.980 60 Y HN 0.102 nan 8.280 nan 0.000 0.493 61 W N 0.980 122.115 121.300 -0.274 0.000 2.338 61 W HA -0.218 4.441 4.660 -0.002 0.000 0.304 61 W C 2.087 178.565 176.519 -0.068 0.000 1.212 61 W CA 1.459 58.605 57.345 -0.330 0.000 1.264 61 W CB -1.565 27.695 29.460 -0.332 0.000 1.142 61 W HN 0.208 nan 8.180 nan 0.000 0.512 62 N N 0.241 119.120 118.700 0.298 0.000 2.430 62 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 62 N C 1.637 177.223 175.510 0.126 0.000 1.032 62 N CA 1.604 54.804 53.050 0.250 0.000 0.893 62 N CB -0.618 38.007 38.487 0.229 0.000 0.957 62 N HN 0.148 nan 8.380 nan 0.000 0.442 63 S N -0.765 114.973 115.700 0.063 0.000 2.631 63 S HA 0.093 4.562 4.470 -0.002 0.000 0.217 63 S C 0.363 174.973 174.600 0.016 0.000 0.958 63 S CA -0.176 58.049 58.200 0.042 0.000 0.920 63 S CB 0.042 63.276 63.200 0.057 0.000 0.776 63 S HN 0.182 nan 8.310 nan 0.000 0.517 64 Q N 0.541 120.345 119.800 0.008 0.000 2.464 64 Q HA 0.402 4.741 4.340 -0.002 0.000 0.256 64 Q C -0.117 175.897 176.000 0.023 0.000 1.020 64 Q CA -0.631 55.170 55.803 -0.002 0.000 0.716 64 Q CB 1.582 30.287 28.738 -0.055 0.000 1.230 64 Q HN -0.021 nan 8.270 nan 0.000 0.494 65 K N 0.990 121.406 120.400 0.026 0.000 2.063 65 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 65 K C 1.125 177.730 176.600 0.010 0.000 1.048 65 K CA 1.375 57.678 56.287 0.026 0.000 0.928 65 K CB 0.109 32.624 32.500 0.025 0.000 0.713 65 K HN 0.555 nan 8.250 nan 0.000 0.442 66 D N 0.102 120.503 120.400 0.002 0.000 2.133 66 D HA -0.199 4.440 4.640 -0.002 0.000 0.192 66 D C 1.796 178.079 176.300 -0.027 0.000 1.001 66 D CA 1.297 55.290 54.000 -0.011 0.000 0.844 66 D CB -0.066 40.728 40.800 -0.010 0.000 0.944 66 D HN 0.057 nan 8.370 nan 0.000 0.447 67 L N 0.839 122.045 121.223 -0.028 0.000 1.994 67 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 67 L C 2.213 179.042 176.870 -0.067 0.000 1.071 67 L CA 1.492 56.300 54.840 -0.052 0.000 0.745 67 L CB -0.955 41.081 42.059 -0.038 0.000 0.892 67 L HN -0.057 nan 8.230 nan 0.000 0.431 68 L N 0.107 121.320 121.223 -0.016 0.000 2.127 68 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 68 L C 2.652 179.496 176.870 -0.045 0.000 1.089 68 L CA 1.908 56.733 54.840 -0.024 0.000 0.757 68 L CB -0.955 41.145 42.059 0.068 0.000 0.899 68 L HN 0.530 nan 8.230 nan 0.000 0.434 69 E N -1.032 119.152 120.200 -0.027 0.000 2.051 69 E HA -0.272 4.077 4.350 -0.002 0.000 0.192 69 E C 2.170 178.739 176.600 -0.052 0.000 0.991 69 E CA 1.023 57.410 56.400 -0.021 0.000 0.799 69 E CB -0.085 29.607 29.700 -0.013 0.000 0.748 69 E HN 0.399 nan 8.360 nan 0.000 0.449 70 Q N 0.842 120.594 119.800 -0.080 0.000 2.061 70 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 70 Q C 2.167 178.072 176.000 -0.159 0.000 0.984 70 Q CA 1.652 57.392 55.803 -0.105 0.000 0.846 70 Q CB -0.183 28.485 28.738 -0.118 0.000 0.902 70 Q HN 0.055 nan 8.270 nan 0.000 0.421 71 R N 0.174 120.518 120.500 -0.259 0.000 2.081 71 R HA -0.013 4.326 4.340 -0.002 0.000 0.235 71 R C 2.463 178.592 176.300 -0.287 0.000 1.131 71 R CA 1.654 57.471 56.100 -0.470 0.000 0.960 71 R CB -0.248 29.470 30.300 -0.971 0.000 0.856 71 R HN 0.273 nan 8.270 nan 0.000 0.436 72 R N -0.865 119.582 120.500 -0.089 0.000 2.092 72 R HA 0.021 4.360 4.340 -0.002 0.000 0.231 72 R C 1.877 178.209 176.300 0.054 0.000 1.119 72 R CA 1.349 57.506 56.100 0.094 0.000 0.970 72 R CB -0.239 30.122 30.300 0.102 0.000 0.864 72 R HN 0.175 nan 8.270 nan 0.000 0.440 73 A N 0.620 123.444 122.820 0.007 0.000 2.235 73 A HA 0.141 4.460 4.320 -0.002 0.000 0.208 73 A C 2.055 179.657 177.584 0.030 0.000 1.172 73 A CA 0.905 52.953 52.037 0.018 0.000 0.786 73 A CB -0.228 18.772 19.000 0.001 0.000 0.804 73 A HN 0.354 nan 8.150 nan 0.000 0.479 74 A N 0.195 123.024 122.820 0.014 0.000 2.015 74 A HA 0.026 4.344 4.320 -0.002 0.000 0.219 74 A C 2.137 179.814 177.584 0.156 0.000 1.163 74 A CA 1.546 53.616 52.037 0.056 0.000 0.646 74 A CB -1.038 17.928 19.000 -0.055 0.000 0.806 74 A HN 1.088 nan 8.150 nan 0.000 0.448 75 V N -2.188 117.804 119.914 0.129 0.000 2.688 75 V HA -0.220 3.899 4.120 -0.002 0.000 0.256 75 V C 1.452 177.625 176.094 0.133 0.000 1.084 75 V CA 2.344 64.721 62.300 0.129 0.000 1.103 75 V CB -0.675 31.206 31.823 0.096 0.000 0.688 75 V HN 0.408 nan 8.190 nan 0.000 0.480 76 D N 1.105 121.577 120.400 0.121 0.000 2.584 76 D HA -0.009 4.629 4.640 -0.002 0.000 0.254 76 D C 2.534 178.919 176.300 0.141 0.000 1.085 76 D CA 2.230 56.301 54.000 0.117 0.000 0.971 76 D CB -0.770 40.078 40.800 0.079 0.000 1.103 76 D HN 0.627 nan 8.370 nan 0.000 0.453 77 T N -1.406 113.214 114.554 0.110 0.000 2.849 77 T HA -0.215 4.133 4.350 -0.002 0.000 0.270 77 T C 1.898 176.704 174.700 0.177 0.000 1.066 77 T CA 1.126 63.280 62.100 0.089 0.000 1.130 77 T CB -0.341 68.545 68.868 0.031 0.000 0.864 77 T HN 0.165 nan 8.240 nan 0.000 0.481 78 Y N 0.022 120.364 120.300 0.070 0.000 2.453 78 Y HA 0.245 4.794 4.550 -0.002 0.000 0.273 78 Y C 2.702 178.706 175.900 0.173 0.000 1.130 78 Y CA -0.174 57.981 58.100 0.090 0.000 1.271 78 Y CB -0.421 38.041 38.460 0.003 0.000 1.253 78 Y HN 0.226 nan 8.280 nan 0.000 0.512 79 c N 1.821 120.548 118.600 0.212 0.000 2.440 79 c HA -0.181 4.387 4.570 -0.002 0.000 0.282 79 c C 2.685 176.992 174.090 0.362 0.000 1.223 79 c CA 1.817 58.251 56.329 0.175 0.000 1.744 79 c CB -1.296 41.283 42.510 0.115 0.000 2.061 79 c HN 0.551 nan 8.230 nan 0.000 0.456 80 R N -0.493 120.200 120.500 0.323 0.000 2.105 80 R HA -0.166 4.172 4.340 -0.002 0.000 0.239 80 R C 2.102 178.525 176.300 0.206 0.000 1.135 80 R CA 1.851 58.119 56.100 0.280 0.000 0.967 80 R CB -0.638 29.769 30.300 0.178 0.000 0.861 80 R HN 0.716 nan 8.270 nan 0.000 0.442 81 H N 1.318 120.448 119.070 0.099 0.000 2.270 81 H HA -0.062 4.493 4.556 -0.002 0.000 0.299 81 H C 1.767 177.109 175.328 0.024 0.000 1.077 81 H CA 1.909 57.989 56.048 0.054 0.000 1.294 81 H CB -0.155 29.631 29.762 0.040 0.000 1.371 81 H HN 0.078 nan 8.280 nan 0.000 0.491 82 N N -0.321 118.311 118.700 -0.113 0.000 2.166 82 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 82 N C 1.818 177.218 175.510 -0.183 0.000 1.019 82 N CA 1.344 54.267 53.050 -0.212 0.000 0.856 82 N CB -0.816 37.546 38.487 -0.208 0.000 0.993 82 N HN 0.462 nan 8.380 nan 0.000 0.426 83 Y N 1.414 121.573 120.300 -0.236 0.000 2.081 83 Y HA -0.214 4.335 4.550 -0.002 0.000 0.280 83 Y C 2.418 178.101 175.900 -0.361 0.000 1.163 83 Y CA 2.229 60.075 58.100 -0.423 0.000 1.135 83 Y CB -0.788 37.243 38.460 -0.714 0.000 0.970 83 Y HN 0.052 nan 8.280 nan 0.000 0.498 84 G N -0.745 108.029 108.800 -0.044 0.000 2.422 84 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 84 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 84 G C 1.780 176.538 174.900 -0.235 0.000 1.146 84 G CA 1.179 46.214 45.100 -0.109 0.000 0.769 84 G HN 0.392 nan 8.290 nan 0.000 0.547 85 V N 0.977 120.711 119.914 -0.300 0.000 2.317 85 V HA -0.107 4.012 4.120 -0.002 0.000 0.251 85 V C 2.518 178.465 176.094 -0.246 0.000 1.065 85 V CA 2.155 64.299 62.300 -0.260 0.000 1.049 85 V CB -0.458 31.191 31.823 -0.290 0.000 0.651 85 V HN 0.481 nan 8.190 nan 0.000 0.450 86 G N -1.687 106.836 108.800 -0.461 0.000 3.774 86 G HA2 0.129 4.088 3.960 -0.002 0.000 0.287 86 G HA3 0.129 4.088 3.960 -0.002 0.000 0.287 86 G C 0.991 175.239 174.900 -1.086 0.000 1.030 86 G CA 0.378 44.866 45.100 -1.020 0.000 0.824 86 G HN 0.515 nan 8.290 nan 0.000 0.518 87 E N 1.136 120.923 120.200 -0.688 0.000 2.110 87 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 87 E C 2.579 178.922 176.600 -0.429 0.000 0.988 87 E CA 1.591 57.631 56.400 -0.601 0.000 0.804 87 E CB 0.035 29.455 29.700 -0.467 0.000 0.745 87 E HN 0.446 nan 8.360 nan 0.000 0.458 88 S N 0.444 115.947 115.700 -0.328 0.000 2.370 88 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 88 S C 1.645 176.203 174.600 -0.071 0.000 1.033 88 S CA 1.341 59.467 58.200 -0.125 0.000 1.011 88 S CB -0.727 62.484 63.200 0.018 0.000 0.852 88 S HN 0.508 nan 8.310 nan 0.000 0.457 89 F N 1.662 121.516 119.950 -0.161 0.000 2.653 89 F HA 0.498 5.024 4.527 -0.001 0.000 0.304 89 F C 1.575 177.228 175.800 -0.245 0.000 1.092 89 F CA 0.019 57.893 58.000 -0.210 0.000 1.279 89 F CB -0.523 38.317 39.000 -0.266 0.000 1.044 89 F HN 0.356 nan 8.300 nan 0.000 0.564 90 T N -3.338 111.000 114.554 -0.359 0.000 3.393 90 T HA 0.116 4.465 4.350 -0.002 0.000 0.231 90 T C 1.593 176.321 174.700 0.048 0.000 0.983 90 T CA 0.882 62.922 62.100 -0.099 0.000 1.272 90 T CB -0.811 67.951 68.868 -0.177 0.000 1.214 90 T HN -0.035 nan 8.240 nan 0.000 0.368 91 V N 2.449 122.266 119.914 -0.162 0.000 2.392 91 V HA -0.136 3.983 4.120 -0.002 0.000 0.249 91 V C 2.555 178.634 176.094 -0.024 0.000 1.059 91 V CA 2.104 64.330 62.300 -0.123 0.000 1.051 91 V CB -0.947 30.687 31.823 -0.315 0.000 0.658 91 V HN 0.552 nan 8.190 nan 0.000 0.455 92 Q N -0.661 119.110 119.800 -0.049 0.000 2.319 92 Q HA 0.099 4.438 4.340 -0.002 0.000 0.202 92 Q C 1.143 177.182 176.000 0.065 0.000 0.896 92 Q CA -0.264 55.540 55.803 0.000 0.000 0.942 92 Q CB 0.194 28.912 28.738 -0.034 0.000 1.083 92 Q HN 0.593 nan 8.270 nan 0.000 0.510 93 R N 1.520 122.087 120.500 0.112 0.000 2.522 93 R HA 0.119 4.458 4.340 -0.002 0.000 0.284 93 R C -0.817 175.658 176.300 0.292 0.000 1.032 93 R CA 0.441 56.628 56.100 0.145 0.000 1.049 93 R CB 0.464 30.790 30.300 0.043 0.000 0.956 93 R HN -0.051 nan 8.270 nan 0.000 0.422 94 R N 3.118 123.752 120.500 0.224 0.000 2.574 94 R HA 0.439 4.778 4.340 -0.002 0.000 0.288 94 R C -1.573 174.880 176.300 0.256 0.000 1.004 94 R CA -0.845 55.422 56.100 0.278 0.000 0.895 94 R CB 2.674 33.081 30.300 0.178 0.000 1.191 94 R HN 0.399 nan 8.270 nan 0.000 0.444 95 V N 2.144 122.265 119.914 0.345 0.000 2.524 95 V HA 0.209 4.328 4.120 -0.002 0.000 0.297 95 V C -0.202 176.033 176.094 0.236 0.000 1.035 95 V CA -0.879 61.575 62.300 0.256 0.000 0.867 95 V CB 1.631 33.610 31.823 0.260 0.000 1.004 95 V HN 0.740 nan 8.190 nan 0.000 0.426 96 E N 6.994 127.285 120.200 0.152 0.000 2.414 96 E HA 0.146 4.495 4.350 -0.002 0.000 0.263 96 E C -2.171 174.457 176.600 0.046 0.000 1.000 96 E CA -1.153 55.297 56.400 0.083 0.000 0.914 96 E CB 0.999 30.739 29.700 0.067 0.000 0.948 96 E HN 0.456 nan 8.360 nan 0.000 0.444 97 P HA 0.117 nan 4.420 nan 0.000 0.278 97 P C -1.310 176.001 177.300 0.017 0.000 1.238 97 P CA -0.195 62.906 63.100 0.001 0.000 0.794 97 P CB 0.849 32.391 31.700 -0.263 0.000 0.955 98 K N 1.450 121.895 120.400 0.075 0.000 2.248 98 K HA 0.445 4.764 4.320 -0.002 0.000 0.281 98 K C -0.503 176.129 176.600 0.052 0.000 1.054 98 K CA -0.722 55.600 56.287 0.059 0.000 0.903 98 K CB 1.099 33.645 32.500 0.076 0.000 1.077 98 K HN 0.246 nan 8.250 nan 0.000 0.474 99 V N 1.832 121.763 119.914 0.028 0.000 2.680 99 V HA 0.511 4.630 4.120 -0.002 0.000 0.309 99 V C -0.150 175.981 176.094 0.062 0.000 1.052 99 V CA -0.741 61.571 62.300 0.021 0.000 0.908 99 V CB 1.900 33.701 31.823 -0.037 0.000 1.001 99 V HN 0.853 nan 8.190 nan 0.000 0.431 100 T N 2.843 117.457 114.554 0.100 0.000 2.932 100 T HA 0.644 4.993 4.350 -0.002 0.000 0.318 100 T C -1.843 172.987 174.700 0.216 0.000 1.265 100 T CA -0.261 61.944 62.100 0.175 0.000 1.036 100 T CB 1.755 70.757 68.868 0.223 0.000 1.209 100 T HN 0.423 nan 8.240 nan 0.000 0.484 101 V N 6.040 126.113 119.914 0.265 0.000 2.487 101 V HA 0.797 4.915 4.120 -0.002 0.000 0.298 101 V C -1.261 175.049 176.094 0.360 0.000 1.028 101 V CA -0.613 61.833 62.300 0.244 0.000 0.860 101 V CB 1.154 33.173 31.823 0.327 0.000 0.991 101 V HN 0.907 nan 8.190 nan 0.000 0.427 102 Y N 4.164 124.540 120.300 0.127 0.000 2.581 102 Y HA 0.795 5.344 4.550 -0.001 0.000 0.337 102 Y C -3.076 172.741 175.900 -0.138 0.000 1.108 102 Y CA -3.198 54.939 58.100 0.062 0.000 1.033 102 Y CB 1.616 40.133 38.460 0.095 0.000 1.318 102 Y HN 0.420 nan 8.280 nan 0.000 0.459 103 P HA 0.056 nan 4.420 nan 0.000 0.271 103 P C 0.091 177.353 177.300 -0.063 0.000 1.216 103 P CA 0.077 62.993 63.100 -0.307 0.000 0.776 103 P CB 1.797 33.303 31.700 -0.323 0.000 0.881 104 S N 2.292 117.913 115.700 -0.132 0.000 2.580 104 S HA 0.009 4.478 4.470 -0.002 0.000 0.266 104 S C 0.637 175.256 174.600 0.032 0.000 1.354 104 S CA -0.040 58.146 58.200 -0.024 0.000 1.008 104 S CB -0.039 63.122 63.200 -0.066 0.000 0.898 104 S HN 0.256 nan 8.310 nan 0.000 0.555 105 K N 2.385 122.824 120.400 0.064 0.000 2.862 105 K HA 0.284 4.603 4.320 -0.002 0.000 0.229 105 K C 0.413 177.029 176.600 0.026 0.000 1.107 105 K CA -0.076 56.242 56.287 0.051 0.000 1.222 105 K CB 0.204 32.740 32.500 0.060 0.000 1.067 105 K HN 0.506 nan 8.250 nan 0.000 0.464 106 T N -1.397 113.164 114.554 0.011 0.000 3.236 106 T HA 0.152 4.501 4.350 -0.002 0.000 0.146 106 T C -0.782 173.920 174.700 0.005 0.000 0.898 106 T CA -0.537 61.566 62.100 0.004 0.000 0.882 106 T CB 0.176 69.043 68.868 -0.001 0.000 1.609 106 T HN 0.130 nan 8.240 nan 0.000 0.316 112 H N 0.703 119.283 119.070 -0.817 0.000 2.533 112 H HA 0.346 4.901 4.556 -0.002 0.000 0.343 112 H C -0.130 175.100 175.328 -0.165 0.000 1.160 112 H CA -0.510 55.252 56.048 -0.477 0.000 1.218 112 H CB 1.065 30.459 29.762 -0.614 0.000 1.566 112 H HN 0.359 nan 8.280 nan 0.000 0.522 113 N N 2.313 120.953 118.700 -0.100 0.000 2.372 113 N HA 0.235 4.974 4.740 -0.002 0.000 0.285 113 N C -1.190 174.173 175.510 -0.245 0.000 1.008 113 N CA -0.472 52.495 53.050 -0.140 0.000 0.880 113 N CB 1.309 39.687 38.487 -0.181 0.000 1.239 113 N HN 0.375 nan 8.380 nan 0.000 0.484 114 L N 5.739 126.835 121.223 -0.211 0.000 2.261 114 L HA 0.385 4.724 4.340 -0.002 0.000 0.289 114 L C -0.693 175.958 176.870 -0.365 0.000 1.059 114 L CA -0.534 54.153 54.840 -0.256 0.000 0.816 114 L CB 0.457 42.426 42.059 -0.149 0.000 1.191 114 L HN 0.493 nan 8.230 nan 0.000 0.431 115 L N 5.575 126.490 121.223 -0.514 0.000 2.312 115 L HA 0.423 4.762 4.340 -0.002 0.000 0.281 115 L C -0.334 176.346 176.870 -0.317 0.000 1.070 115 L CA -0.618 53.874 54.840 -0.579 0.000 0.805 115 L CB 1.814 43.337 42.059 -0.893 0.000 1.174 115 L HN 0.311 nan 8.230 nan 0.000 0.434 116 V N 2.271 122.003 119.914 -0.304 0.000 2.459 116 V HA 0.243 4.362 4.120 -0.002 0.000 0.295 116 V C -0.368 175.646 176.094 -0.133 0.000 1.029 116 V CA -0.572 61.573 62.300 -0.259 0.000 0.874 116 V CB 1.895 33.342 31.823 -0.627 0.000 0.985 116 V HN 0.873 nan 8.190 nan 0.000 0.438 117 c N 4.920 123.547 118.600 0.044 0.000 2.294 117 c HA 0.604 5.173 4.570 -0.002 0.000 0.319 117 c C 0.590 174.654 174.090 -0.045 0.000 1.164 117 c CA -0.417 55.887 56.329 -0.040 0.000 1.497 117 c CB -0.050 42.296 42.510 -0.273 0.000 2.061 117 c HN 0.920 nan 8.230 nan 0.000 0.438 118 S N 4.163 119.869 115.700 0.010 0.000 2.489 118 S HA 0.692 5.161 4.470 -0.002 0.000 0.277 118 S C -0.575 174.074 174.600 0.082 0.000 1.230 118 S CA -0.319 57.940 58.200 0.099 0.000 1.053 118 S CB 0.571 63.920 63.200 0.248 0.000 0.955 118 S HN 0.714 nan 8.310 nan 0.000 0.488 119 V N 5.467 125.439 119.914 0.097 0.000 2.380 119 V HA 0.582 4.701 4.120 -0.002 0.000 0.286 119 V C -0.047 176.227 176.094 0.300 0.000 1.015 119 V CA -0.617 61.740 62.300 0.095 0.000 0.834 119 V CB 0.955 32.742 31.823 -0.060 0.000 1.009 119 V HN 0.955 nan 8.190 nan 0.000 0.428 120 S N 2.446 118.317 115.700 0.285 0.000 2.667 120 S HA 0.832 5.300 4.470 -0.002 0.000 0.292 120 S C 0.749 175.508 174.600 0.265 0.000 1.126 120 S CA -0.019 58.354 58.200 0.288 0.000 0.881 120 S CB 1.881 65.175 63.200 0.156 0.000 1.132 120 S HN 2.230 nan 8.310 nan 0.000 0.492 121 G N 0.598 109.467 108.800 0.114 0.000 2.258 121 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.274 121 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.274 121 G C -0.224 174.766 174.900 0.150 0.000 1.021 121 G CA 0.843 45.994 45.100 0.085 0.000 0.798 121 G HN 1.493 nan 8.290 nan 0.000 0.507 122 F N -1.822 118.204 119.950 0.127 0.000 2.450 122 F HA 0.890 5.415 4.527 -0.002 0.000 0.328 122 F C -0.264 175.739 175.800 0.337 0.000 1.068 122 F CA -2.776 55.272 58.000 0.081 0.000 1.007 122 F CB 1.259 40.109 39.000 -0.251 0.000 1.251 122 F HN 0.163 nan 8.300 nan 0.000 0.492 123 Y N 1.341 121.896 120.300 0.425 0.000 2.474 123 Y HA 0.465 5.014 4.550 -0.002 0.000 0.326 123 Y C -3.001 173.178 175.900 0.464 0.000 1.160 123 Y CA -2.370 55.985 58.100 0.425 0.000 1.056 123 Y CB 2.121 40.812 38.460 0.386 0.000 1.330 123 Y HN 0.435 nan 8.280 nan 0.000 0.447 124 P HA 0.225 nan 4.420 nan 0.000 0.288 124 P C 0.420 177.357 177.300 -0.605 0.000 1.291 124 P CA 0.735 63.247 63.100 -0.981 0.000 0.766 124 P CB 0.758 32.084 31.700 -0.623 0.000 1.242 125 G N -0.981 107.175 108.800 -1.072 0.000 2.464 125 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.217 125 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.217 125 G C 0.238 174.932 174.900 -0.343 0.000 1.138 125 G CA 0.325 44.728 45.100 -1.161 0.000 0.793 125 G HN 0.617 nan 8.290 nan 0.000 0.539 126 S N 0.636 116.171 115.700 -0.275 0.000 2.509 126 S HA 0.452 4.921 4.470 -0.002 0.000 0.287 126 S C -0.243 174.301 174.600 -0.092 0.000 1.248 126 S CA -0.292 57.815 58.200 -0.154 0.000 1.089 126 S CB 0.868 63.974 63.200 -0.157 0.000 0.900 126 S HN 0.120 nan 8.310 nan 0.000 0.496 127 I N 1.681 122.217 120.570 -0.057 0.000 2.827 127 I HA 0.462 4.631 4.170 -0.002 0.000 0.298 127 I C -1.188 174.875 176.117 -0.089 0.000 1.235 127 I CA -0.591 60.664 61.300 -0.076 0.000 1.021 127 I CB 2.396 40.239 38.000 -0.262 0.000 1.259 127 I HN 0.928 nan 8.210 nan 0.000 0.427 128 E N 5.741 125.887 120.200 -0.091 0.000 2.186 128 E HA 0.475 4.824 4.350 -0.002 0.000 0.255 128 E C -1.437 175.117 176.600 -0.078 0.000 0.881 128 E CA -0.479 55.883 56.400 -0.064 0.000 0.752 128 E CB 1.791 31.470 29.700 -0.036 0.000 1.176 128 E HN 0.409 nan 8.360 nan 0.000 0.421 129 V N 3.219 123.083 119.914 -0.084 0.000 2.409 129 V HA 0.705 4.824 4.120 -0.002 0.000 0.291 129 V C -0.951 175.098 176.094 -0.074 0.000 1.020 129 V CA -0.520 61.711 62.300 -0.115 0.000 0.848 129 V CB 1.324 33.039 31.823 -0.180 0.000 0.990 129 V HN 0.609 nan 8.190 nan 0.000 0.430 130 R N 3.823 124.311 120.500 -0.021 0.000 2.795 130 R HA 0.549 4.888 4.340 -0.002 0.000 0.275 130 R C -1.736 174.636 176.300 0.120 0.000 0.981 130 R CA -0.530 55.608 56.100 0.063 0.000 0.917 130 R CB 2.469 32.857 30.300 0.147 0.000 1.202 130 R HN 0.766 nan 8.270 nan 0.000 0.469 131 W N 1.366 122.730 121.300 0.107 0.000 2.469 131 W HA 0.447 5.106 4.660 -0.002 0.000 0.320 131 W C -0.709 175.875 176.519 0.109 0.000 1.086 131 W CA -0.361 57.095 57.345 0.186 0.000 1.211 131 W CB 1.078 30.588 29.460 0.083 0.000 1.298 131 W HN 0.311 nan 8.180 nan 0.000 0.525 132 F N 1.857 122.065 119.950 0.430 0.000 2.579 132 F HA 0.560 5.086 4.527 -0.002 0.000 0.324 132 F C -0.066 175.869 175.800 0.224 0.000 1.058 132 F CA -1.651 56.496 58.000 0.246 0.000 0.944 132 F CB 1.999 41.086 39.000 0.145 0.000 1.245 132 F HN 0.117 nan 8.300 nan 0.000 0.477 133 R N 2.025 122.670 120.500 0.241 0.000 2.435 133 R HA 0.330 4.669 4.340 -0.002 0.000 0.308 133 R C -0.652 175.640 176.300 -0.014 0.000 0.975 133 R CA -0.354 55.743 56.100 -0.005 0.000 0.867 133 R CB 0.371 30.626 30.300 -0.075 0.000 1.171 133 R HN 0.799 nan 8.270 nan 0.000 0.470 134 N N 3.151 121.818 118.700 -0.056 0.000 2.727 134 N HA -0.211 4.528 4.740 -0.002 0.000 0.249 134 N C 0.410 175.943 175.510 0.038 0.000 1.048 134 N CA 1.628 54.661 53.050 -0.028 0.000 0.714 134 N CB -0.862 37.588 38.487 -0.061 0.000 0.959 134 N HN 1.115 nan 8.380 nan 0.000 0.544 135 G N -0.566 108.296 108.800 0.103 0.000 2.157 135 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.248 135 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.248 135 G C -0.254 174.793 174.900 0.245 0.000 0.979 135 G CA 0.605 45.786 45.100 0.136 0.000 0.650 135 G HN 0.786 nan 8.290 nan 0.000 0.529 136 Q N -0.188 119.770 119.800 0.264 0.000 2.285 136 Q HA 0.674 5.013 4.340 -0.002 0.000 0.269 136 Q C -0.242 175.772 176.000 0.023 0.000 1.030 136 Q CA -0.900 55.019 55.803 0.193 0.000 0.788 136 Q CB 2.110 30.894 28.738 0.077 0.000 1.266 136 Q HN 0.209 nan 8.270 nan 0.000 0.438 137 E N 1.665 121.698 120.200 -0.278 0.000 2.785 137 E HA -0.197 4.152 4.350 -0.002 0.000 0.285 137 E C -0.731 175.687 176.600 -0.303 0.000 1.006 137 E CA 1.031 57.015 56.400 -0.693 0.000 0.996 137 E CB 0.518 29.949 29.700 -0.449 0.000 1.025 137 E HN 0.498 nan 8.360 nan 0.000 0.467 138 E N 3.329 123.371 120.200 -0.262 0.000 3.037 138 E HA 0.069 4.418 4.350 -0.002 0.000 0.220 138 E C -0.036 176.535 176.600 -0.049 0.000 1.142 138 E CA -0.481 55.879 56.400 -0.067 0.000 0.888 138 E CB 0.877 30.609 29.700 0.054 0.000 1.329 138 E HN 0.424 nan 8.360 nan 0.000 0.409 139 K N 0.243 120.607 120.400 -0.060 0.000 1.991 139 K HA -0.047 4.272 4.320 -0.002 0.000 0.212 139 K C 1.111 177.703 176.600 -0.015 0.000 1.049 139 K CA 0.735 56.999 56.287 -0.038 0.000 0.932 139 K CB -0.244 32.233 32.500 -0.037 0.000 0.717 139 K HN 0.324 nan 8.250 nan 0.000 0.441 140 A N -0.604 122.207 122.820 -0.015 0.000 2.332 140 A HA 0.474 4.793 4.320 -0.002 0.000 0.258 140 A C 1.279 178.852 177.584 -0.019 0.000 1.087 140 A CA 0.532 52.561 52.037 -0.014 0.000 0.802 140 A CB 0.202 19.193 19.000 -0.014 0.000 1.042 140 A HN 0.494 nan 8.150 nan 0.000 0.489 141 G N -0.986 107.798 108.800 -0.027 0.000 2.383 141 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.229 141 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.229 141 G C 0.753 175.623 174.900 -0.050 0.000 1.089 141 G CA 0.638 45.706 45.100 -0.052 0.000 0.640 141 G HN 2.308 nan 8.290 nan 0.000 0.510 142 V N -0.345 119.566 119.914 -0.006 0.000 3.032 142 V HA 0.584 4.703 4.120 -0.002 0.000 0.307 142 V C 0.529 176.644 176.094 0.034 0.000 1.097 142 V CA 0.028 62.359 62.300 0.052 0.000 1.191 142 V CB 1.506 33.398 31.823 0.116 0.000 0.964 142 V HN 1.081 nan 8.190 nan 0.000 0.494 143 V N 3.205 123.151 119.914 0.055 0.000 2.752 143 V HA 0.536 4.655 4.120 -0.002 0.000 0.302 143 V C -0.137 175.991 176.094 0.056 0.000 1.133 143 V CA 0.007 62.328 62.300 0.036 0.000 0.919 143 V CB 1.524 33.353 31.823 0.009 0.000 1.026 143 V HN 1.246 nan 8.190 nan 0.000 0.429 144 S N 2.044 117.773 115.700 0.048 0.000 2.638 144 S HA 0.512 4.981 4.470 -0.002 0.000 0.298 144 S C 0.923 175.550 174.600 0.046 0.000 1.111 144 S CA 0.396 58.627 58.200 0.052 0.000 1.027 144 S CB 2.061 65.291 63.200 0.049 0.000 1.064 144 S HN 0.917 nan 8.310 nan 0.000 0.525 145 T N 1.768 116.354 114.554 0.054 0.000 3.037 145 T HA 0.454 4.803 4.350 -0.002 0.000 0.251 145 T C 0.770 175.505 174.700 0.057 0.000 1.079 145 T CA 1.242 63.373 62.100 0.052 0.000 1.067 145 T CB -0.996 67.909 68.868 0.061 0.000 0.948 145 T HN 1.558 nan 8.240 nan 0.000 0.496 146 G N 0.911 109.751 108.800 0.067 0.000 2.661 146 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.685 146 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.685 146 G C -1.080 173.885 174.900 0.108 0.000 1.298 146 G CA -0.437 44.707 45.100 0.073 0.000 0.855 146 G HN 0.575 nan 8.290 nan 0.000 0.560 147 L N 0.564 121.862 121.223 0.125 0.000 2.313 147 L HA 0.742 5.081 4.340 -0.002 0.000 0.282 147 L C 0.404 177.387 176.870 0.189 0.000 1.092 147 L CA -0.492 54.465 54.840 0.196 0.000 0.831 147 L CB 0.461 42.634 42.059 0.191 0.000 1.159 147 L HN 0.475 nan 8.230 nan 0.000 0.442 148 I N 4.940 125.622 120.570 0.186 0.000 2.354 148 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 148 I C -0.184 175.910 176.117 -0.037 0.000 0.989 148 I CA -0.551 60.793 61.300 0.074 0.000 1.188 148 I CB 1.580 39.601 38.000 0.034 0.000 1.342 148 I HN 0.609 nan 8.210 nan 0.000 0.457 149 Q N 5.421 125.110 119.800 -0.184 0.000 2.331 149 Q HA 0.240 4.579 4.340 -0.002 0.000 0.257 149 Q C 0.444 176.204 176.000 -0.401 0.000 0.957 149 Q CA -0.443 55.004 55.803 -0.593 0.000 0.923 149 Q CB 0.908 29.356 28.738 -0.484 0.000 1.212 149 Q HN 0.537 nan 8.270 nan 0.000 0.443 150 N N 2.721 121.164 118.700 -0.429 0.000 2.459 150 N HA -0.019 4.719 4.740 -0.002 0.000 0.181 150 N C 0.865 176.256 175.510 -0.198 0.000 1.046 150 N CA 1.051 53.957 53.050 -0.241 0.000 0.904 150 N CB 0.437 38.813 38.487 -0.186 0.000 0.964 150 N HN 0.912 nan 8.380 nan 0.000 0.444 151 G N 1.461 110.102 108.800 -0.265 0.000 2.175 151 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.244 151 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.244 151 G C 0.004 174.840 174.900 -0.106 0.000 0.982 151 G CA 0.465 45.453 45.100 -0.187 0.000 0.641 151 G HN 0.528 nan 8.290 nan 0.000 0.527 152 D N -1.486 118.872 120.400 -0.070 0.000 2.670 152 D HA 0.275 4.914 4.640 -0.002 0.000 0.255 152 D C 0.592 177.026 176.300 0.223 0.000 1.286 152 D CA -0.940 53.110 54.000 0.084 0.000 0.830 152 D CB -0.857 39.965 40.800 0.038 0.000 1.065 152 D HN 0.627 nan 8.370 nan 0.000 0.486 153 W N -0.102 121.124 121.300 -0.124 0.000 4.706 153 W HA -0.190 4.469 4.660 -0.002 0.000 0.366 153 W C -0.212 176.322 176.519 0.025 0.000 1.382 153 W CA 0.422 57.710 57.345 -0.096 0.000 0.832 153 W CB -2.472 26.833 29.460 -0.258 0.000 2.504 153 W HN 0.107 nan 8.180 nan 0.000 1.403 154 T N 0.236 114.828 114.554 0.064 0.000 2.952 154 T HA 0.663 5.012 4.350 -0.002 0.000 0.305 154 T C -0.741 173.804 174.700 -0.257 0.000 1.064 154 T CA -0.503 61.631 62.100 0.058 0.000 1.008 154 T CB 0.883 69.763 68.868 0.020 0.000 1.078 154 T HN -0.142 nan 8.240 nan 0.000 0.459 155 F N 2.436 122.119 119.950 -0.445 0.000 2.575 155 F HA 0.725 5.251 4.527 -0.002 0.000 0.330 155 F C 0.343 175.635 175.800 -0.848 0.000 1.056 155 F CA -0.666 56.898 58.000 -0.728 0.000 0.964 155 F CB 1.967 40.313 39.000 -1.090 0.000 1.258 155 F HN 0.527 nan 8.300 nan 0.000 0.484 156 Q N -0.301 119.387 119.800 -0.187 0.000 2.482 156 Q HA 0.757 5.096 4.340 -0.002 0.000 0.286 156 Q C -1.567 174.586 176.000 0.254 0.000 1.007 156 Q CA -0.973 54.900 55.803 0.116 0.000 0.801 156 Q CB 2.703 31.484 28.738 0.071 0.000 1.455 156 Q HN 0.666 nan 8.270 nan 0.000 0.398 157 T N 0.505 115.239 114.554 0.300 0.000 2.830 157 T HA 0.532 4.881 4.350 -0.002 0.000 0.322 157 T C -2.017 172.768 174.700 0.143 0.000 1.501 157 T CA -0.595 61.632 62.100 0.211 0.000 1.036 157 T CB 1.351 70.366 68.868 0.244 0.000 1.379 157 T HN 0.580 nan 8.240 nan 0.000 0.493 158 L N 3.018 124.301 121.223 0.100 0.000 2.381 158 L HA 0.778 5.117 4.340 -0.002 0.000 0.274 158 L C -0.918 175.988 176.870 0.060 0.000 0.988 158 L CA -1.110 53.772 54.840 0.070 0.000 0.824 158 L CB 2.254 44.353 42.059 0.068 0.000 1.263 158 L HN 0.411 nan 8.230 nan 0.000 0.410 159 V N 3.902 123.851 119.914 0.059 0.000 2.380 159 V HA 0.364 4.483 4.120 -0.002 0.000 0.286 159 V C 0.155 176.406 176.094 0.261 0.000 1.015 159 V CA -0.409 61.959 62.300 0.114 0.000 0.834 159 V CB 1.505 33.359 31.823 0.052 0.000 1.009 159 V HN 0.688 nan 8.190 nan 0.000 0.428 160 M N 4.704 124.406 119.600 0.171 0.000 2.227 160 M HA 0.580 5.059 4.480 -0.002 0.000 0.316 160 M C -0.635 175.696 176.300 0.053 0.000 1.144 160 M CA -0.127 55.232 55.300 0.099 0.000 1.121 160 M CB 1.044 33.634 32.600 -0.017 0.000 1.440 160 M HN 0.520 nan 8.290 nan 0.000 0.473 161 L N 1.250 122.308 121.223 -0.275 0.000 2.611 161 L HA 0.405 4.744 4.340 -0.002 0.000 0.263 161 L C -1.117 175.440 176.870 -0.521 0.000 0.969 161 L CA -0.197 54.302 54.840 -0.569 0.000 0.894 161 L CB 1.250 42.385 42.059 -1.540 0.000 1.229 161 L HN 0.506 nan 8.230 nan 0.000 0.416 162 E N 2.600 122.612 120.200 -0.315 0.000 2.344 162 E HA 0.457 4.806 4.350 -0.002 0.000 0.270 162 E C -0.296 176.138 176.600 -0.275 0.000 1.021 162 E CA 0.360 56.613 56.400 -0.246 0.000 0.887 162 E CB 1.094 30.713 29.700 -0.134 0.000 0.997 162 E HN 0.730 nan 8.360 nan 0.000 0.429 163 T N -1.295 113.076 114.554 -0.305 0.000 2.883 163 T HA 0.545 4.894 4.350 -0.002 0.000 0.296 163 T C -0.582 173.948 174.700 -0.283 0.000 1.117 163 T CA -0.851 61.049 62.100 -0.332 0.000 1.006 163 T CB 1.336 69.762 68.868 -0.737 0.000 1.191 163 T HN 0.016 nan 8.240 nan 0.000 0.508 164 V N 3.122 122.897 119.914 -0.231 0.000 2.276 164 V HA 0.410 4.529 4.120 -0.002 0.000 0.268 164 V C -2.160 173.892 176.094 -0.070 0.000 1.032 164 V CA -1.562 60.552 62.300 -0.311 0.000 0.810 164 V CB 0.503 32.113 31.823 -0.354 0.000 1.060 164 V HN 0.841 nan 8.190 nan 0.000 0.446 165 P HA 0.300 nan 4.420 nan 0.000 0.269 165 P C -0.622 176.736 177.300 0.097 0.000 1.209 165 P CA -0.193 62.994 63.100 0.145 0.000 0.776 165 P CB 1.135 32.920 31.700 0.141 0.000 0.876 166 R N 0.798 121.375 120.500 0.129 0.000 2.564 166 R HA 0.269 4.607 4.340 -0.002 0.000 0.284 166 R C -0.264 176.073 176.300 0.062 0.000 1.031 166 R CA -0.838 55.300 56.100 0.064 0.000 0.904 166 R CB 1.950 32.270 30.300 0.034 0.000 1.199 166 R HN 0.521 nan 8.270 nan 0.000 0.443 167 S N 0.503 116.228 115.700 0.042 0.000 2.626 167 S HA 0.154 4.623 4.470 -0.002 0.000 0.303 167 S C 1.320 175.927 174.600 0.011 0.000 1.256 167 S CA 1.946 60.162 58.200 0.026 0.000 1.069 167 S CB 0.059 63.268 63.200 0.014 0.000 0.807 167 S HN 0.871 nan 8.310 nan 0.000 0.500 168 G N 3.855 112.655 108.800 0.000 0.000 2.279 168 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.223 168 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.223 168 G C -0.066 174.820 174.900 -0.024 0.000 1.015 168 G CA 0.136 45.227 45.100 -0.015 0.000 0.621 168 G HN 0.726 nan 8.290 nan 0.000 0.506 169 E N -0.031 120.158 120.200 -0.018 0.000 2.422 169 E HA 0.435 4.784 4.350 -0.002 0.000 0.260 169 E C -0.395 176.167 176.600 -0.065 0.000 1.108 169 E CA 0.346 56.697 56.400 -0.082 0.000 0.943 169 E CB 1.676 31.307 29.700 -0.116 0.000 0.961 169 E HN 0.211 nan 8.360 nan 0.000 0.443 170 V N 2.842 122.663 119.914 -0.154 0.000 2.524 170 V HA 0.175 4.294 4.120 -0.002 0.000 0.297 170 V C -1.452 174.611 176.094 -0.051 0.000 1.035 170 V CA -0.725 61.562 62.300 -0.022 0.000 0.867 170 V CB 0.635 32.460 31.823 0.003 0.000 1.004 170 V HN 0.524 nan 8.190 nan 0.000 0.426 171 Y N 2.195 122.658 120.300 0.272 0.000 2.335 171 Y HA 0.579 5.128 4.550 -0.002 0.000 0.339 171 Y C 0.863 177.070 175.900 0.511 0.000 0.987 171 Y CA -0.332 57.970 58.100 0.337 0.000 1.140 171 Y CB 1.937 40.518 38.460 0.201 0.000 1.173 171 Y HN 0.514 nan 8.280 nan 0.000 0.486 172 T N 3.021 117.960 114.554 0.642 0.000 2.824 172 T HA 0.228 4.577 4.350 -0.002 0.000 0.280 172 T C -0.936 173.984 174.700 0.367 0.000 0.995 172 T CA -0.534 61.833 62.100 0.445 0.000 1.009 172 T CB 0.837 69.808 68.868 0.172 0.000 0.955 172 T HN 0.750 nan 8.240 nan 0.000 0.452 173 c N 5.300 123.834 118.600 -0.111 0.000 2.223 173 c HA 0.515 5.084 4.570 -0.002 0.000 0.324 173 c C 0.261 174.164 174.090 -0.311 0.000 1.196 173 c CA -0.543 55.374 56.329 -0.687 0.000 1.628 173 c CB -1.020 40.861 42.510 -1.048 0.000 2.229 173 c HN 0.942 nan 8.230 nan 0.000 0.486 174 Q N 4.584 124.271 119.800 -0.189 0.000 2.241 174 Q HA 0.687 5.026 4.340 -0.002 0.000 0.254 174 Q C -1.443 174.474 176.000 -0.138 0.000 0.917 174 Q CA -0.387 55.316 55.803 -0.167 0.000 0.919 174 Q CB 1.492 30.093 28.738 -0.228 0.000 1.237 174 Q HN 0.683 nan 8.270 nan 0.000 0.434 175 V N 4.070 123.900 119.914 -0.141 0.000 2.531 175 V HA 0.371 4.489 4.120 -0.002 0.000 0.301 175 V C -0.860 175.179 176.094 -0.093 0.000 1.034 175 V CA -0.705 61.513 62.300 -0.137 0.000 0.865 175 V CB 1.898 33.613 31.823 -0.181 0.000 0.995 175 V HN 0.840 nan 8.190 nan 0.000 0.424 176 E N 4.259 124.417 120.200 -0.070 0.000 2.176 176 E HA 0.520 4.869 4.350 -0.002 0.000 0.267 176 E C -1.197 175.401 176.600 -0.004 0.000 0.893 176 E CA -0.546 55.833 56.400 -0.036 0.000 0.761 176 E CB 2.377 32.059 29.700 -0.031 0.000 1.133 176 E HN 0.720 nan 8.360 nan 0.000 0.409 177 H N 3.073 122.074 119.070 -0.114 0.000 3.038 177 H HA 0.163 4.718 4.556 -0.002 0.000 0.362 177 H C -2.321 172.968 175.328 -0.064 0.000 1.167 177 H CA -1.804 54.173 56.048 -0.118 0.000 1.197 177 H CB 2.480 32.141 29.762 -0.169 0.000 1.840 177 H HN 0.134 nan 8.280 nan 0.000 0.540 178 P HA -0.203 nan 4.420 nan 0.000 0.217 178 P C 1.410 178.647 177.300 -0.104 0.000 1.148 178 P CA 2.285 65.199 63.100 -0.309 0.000 0.834 178 P CB 0.157 31.618 31.700 -0.398 0.000 0.783 179 S N -1.660 114.073 115.700 0.055 0.000 2.474 179 S HA -0.011 4.458 4.470 -0.002 0.000 0.235 179 S C 0.796 175.466 174.600 0.116 0.000 0.997 179 S CA 0.565 58.875 58.200 0.183 0.000 0.949 179 S CB -1.245 62.165 63.200 0.350 0.000 0.766 179 S HN 0.094 nan 8.310 nan 0.000 0.517 180 V N -0.884 119.085 119.914 0.091 0.000 2.656 180 V HA 0.654 4.773 4.120 -0.002 0.000 0.307 180 V C 1.138 177.242 176.094 0.015 0.000 1.051 180 V CA -0.334 61.994 62.300 0.047 0.000 0.893 180 V CB 1.090 32.939 31.823 0.043 0.000 0.999 180 V HN 0.295 nan 8.190 nan 0.000 0.426 181 T N 0.914 115.473 114.554 0.007 0.000 2.701 181 T HA -0.004 4.345 4.350 -0.002 0.000 0.263 181 T C 0.954 175.648 174.700 -0.010 0.000 1.040 181 T CA 1.301 63.399 62.100 -0.003 0.000 1.147 181 T CB -0.439 68.428 68.868 -0.002 0.000 0.865 181 T HN 1.341 nan 8.240 nan 0.000 0.426 182 S N 2.651 118.344 115.700 -0.012 0.000 2.549 182 S HA 0.621 5.090 4.470 -0.002 0.000 0.297 182 S C -2.799 171.784 174.600 -0.028 0.000 1.115 182 S CA -1.765 56.422 58.200 -0.022 0.000 1.059 182 S CB 1.380 64.566 63.200 -0.024 0.000 1.046 182 S HN 0.342 nan 8.310 nan 0.000 0.506 183 P HA 0.147 nan 4.420 nan 0.000 0.268 183 P C -0.847 176.413 177.300 -0.066 0.000 1.208 183 P CA -0.306 62.760 63.100 -0.057 0.000 0.777 183 P CB 0.404 32.057 31.700 -0.079 0.000 0.875 184 L N 2.291 123.471 121.223 -0.072 0.000 2.312 184 L HA 0.432 4.771 4.340 -0.002 0.000 0.281 184 L C 0.946 177.757 176.870 -0.098 0.000 1.070 184 L CA -0.190 54.606 54.840 -0.073 0.000 0.805 184 L CB 1.183 43.200 42.059 -0.071 0.000 1.174 184 L HN 0.502 nan 8.230 nan 0.000 0.434 185 T N -0.126 114.378 114.554 -0.083 0.000 2.886 185 T HA 0.704 5.053 4.350 -0.002 0.000 0.292 185 T C -0.693 173.981 174.700 -0.043 0.000 1.012 185 T CA -0.745 61.300 62.100 -0.091 0.000 0.982 185 T CB 2.024 70.828 68.868 -0.107 0.000 1.018 185 T HN 0.167 nan 8.240 nan 0.000 0.451 186 V N 2.616 122.513 119.914 -0.028 0.000 2.482 186 V HA 0.424 4.542 4.120 -0.002 0.000 0.295 186 V C -0.310 175.857 176.094 0.122 0.000 1.026 186 V CA -0.804 61.520 62.300 0.041 0.000 0.856 186 V CB 1.507 33.353 31.823 0.039 0.000 1.001 186 V HN 0.990 nan 8.190 nan 0.000 0.424 187 E N 3.884 124.176 120.200 0.153 0.000 2.250 187 E HA 0.376 4.725 4.350 -0.002 0.000 0.269 187 E C -1.068 175.734 176.600 0.337 0.000 1.018 187 E CA -0.660 55.883 56.400 0.239 0.000 0.873 187 E CB 2.272 32.054 29.700 0.137 0.000 1.134 187 E HN 0.707 nan 8.360 nan 0.000 0.403 188 W N 3.115 124.559 121.300 0.240 0.000 2.463 188 W HA 0.271 4.929 4.660 -0.002 0.000 0.316 188 W C -1.174 175.460 176.519 0.192 0.000 1.004 188 W CA -0.815 56.659 57.345 0.215 0.000 1.309 188 W CB 0.948 30.554 29.460 0.243 0.000 1.288 188 W HN 0.400 nan 8.180 nan 0.000 0.423 189 R N 4.070 124.272 120.500 -0.497 0.000 2.296 189 R HA 0.369 4.708 4.340 -0.002 0.000 0.323 189 R C 0.524 176.543 176.300 -0.469 0.000 1.067 189 R CA 0.033 55.919 56.100 -0.355 0.000 0.946 189 R CB 0.601 30.738 30.300 -0.272 0.000 0.991 189 R HN 0.498 nan 8.270 nan 0.000 0.448 190 A N 0.000 122.775 122.820 -0.075 0.000 2.254 190 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 190 A CA 0.000 52.100 52.037 0.105 0.000 0.836 190 A CB 0.000 19.169 19.000 0.282 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486