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 1jwu_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 0.773 121.172 120.400 -0.001 0.000 2.460 2 D HA 0.520 5.159 4.640 -0.002 0.000 0.232 2 D C 1.066 177.361 176.300 -0.009 0.000 1.079 2 D CA 0.186 54.184 54.000 -0.002 0.000 0.864 2 D CB 1.186 41.985 40.800 -0.002 0.000 1.048 2 D HN 0.470 nan 8.370 nan 0.000 0.523 3 T N -0.054 114.496 114.554 -0.008 0.000 3.040 3 T HA 0.249 4.598 4.350 -0.002 0.000 0.266 3 T C 0.808 175.496 174.700 -0.020 0.000 1.005 3 T CA -0.451 61.640 62.100 -0.015 0.000 0.906 3 T CB 0.238 69.101 68.868 -0.009 0.000 1.082 3 T HN 0.110 nan 8.240 nan 0.000 0.531 4 R N 3.356 123.849 120.500 -0.012 0.000 2.640 4 R HA 0.309 4.648 4.340 -0.002 0.000 0.270 4 R C -2.247 174.014 176.300 -0.065 0.000 1.024 4 R CA -1.102 54.993 56.100 -0.008 0.000 1.085 4 R CB -0.353 29.960 30.300 0.022 0.000 0.963 4 R HN 0.304 nan 8.270 nan 0.000 0.426 5 P HA 0.064 nan 4.420 nan 0.000 0.272 5 P C -0.807 176.189 177.300 -0.507 0.000 1.223 5 P CA -0.041 62.875 63.100 -0.306 0.000 0.784 5 P CB 0.820 32.324 31.700 -0.326 0.000 0.923 6 R N 1.612 121.768 120.500 -0.574 0.000 2.668 6 R HA 0.616 4.955 4.340 -0.002 0.000 0.279 6 R C -0.518 175.326 176.300 -0.761 0.000 0.976 6 R CA -0.596 55.225 56.100 -0.465 0.000 0.978 6 R CB 0.632 30.810 30.300 -0.203 0.000 1.133 6 R HN 0.445 nan 8.270 nan 0.000 0.484 7 F N 1.372 121.343 119.950 0.034 0.000 2.536 7 F HA 0.381 4.907 4.527 -0.002 0.000 0.322 7 F C -0.257 175.584 175.800 0.069 0.000 1.144 7 F CA -0.933 57.097 58.000 0.051 0.000 0.924 7 F CB 1.489 40.585 39.000 0.159 0.000 1.181 7 F HN 0.167 nan 8.300 nan 0.000 0.438 8 L N 4.238 125.535 121.223 0.123 0.000 2.334 8 L HA 0.646 4.985 4.340 -0.002 0.000 0.273 8 L C -1.653 175.392 176.870 0.292 0.000 1.013 8 L CA -0.723 54.204 54.840 0.145 0.000 0.816 8 L CB 2.121 44.187 42.059 0.012 0.000 1.278 8 L HN 0.745 nan 8.230 nan 0.000 0.431 9 W N 5.912 127.283 121.300 0.119 0.000 3.042 9 W HA 0.488 5.147 4.660 -0.002 0.000 0.337 9 W C -1.889 174.693 176.519 0.106 0.000 1.086 9 W CA -0.471 56.968 57.345 0.157 0.000 1.236 9 W CB 1.907 31.479 29.460 0.187 0.000 1.381 9 W HN 0.609 nan 8.180 nan 0.000 0.472 10 Q N 3.971 123.418 119.800 -0.589 0.000 2.394 10 Q HA 0.599 4.938 4.340 -0.002 0.000 0.273 10 Q C -1.636 173.946 176.000 -0.695 0.000 1.089 10 Q CA -1.192 54.345 55.803 -0.444 0.000 0.812 10 Q CB 3.456 32.048 28.738 -0.243 0.000 1.353 10 Q HN 0.374 nan 8.270 nan 0.000 0.438 11 L N 1.699 122.715 121.223 -0.345 0.000 2.438 11 L HA 0.514 4.853 4.340 -0.002 0.000 0.270 11 L C -1.809 174.932 176.870 -0.216 0.000 0.972 11 L CA -0.200 54.455 54.840 -0.309 0.000 0.831 11 L CB 1.720 43.734 42.059 -0.075 0.000 1.273 11 L HN 0.490 nan 8.230 nan 0.000 0.405 12 K N 5.541 125.746 120.400 -0.326 0.000 2.471 12 K HA 0.527 4.846 4.320 -0.002 0.000 0.252 12 K C -1.676 174.757 176.600 -0.278 0.000 0.938 12 K CA -0.307 55.878 56.287 -0.171 0.000 0.796 12 K CB 1.928 34.381 32.500 -0.077 0.000 1.161 12 K HN 0.329 nan 8.250 nan 0.000 0.425 13 F N 2.256 122.256 119.950 0.084 0.000 2.375 13 F HA 0.246 4.772 4.527 -0.002 0.000 0.361 13 F C 0.164 176.065 175.800 0.168 0.000 1.117 13 F CA -0.706 57.361 58.000 0.111 0.000 1.037 13 F CB 1.339 40.377 39.000 0.065 0.000 1.192 13 F HN 0.312 nan 8.300 nan 0.000 0.452 14 E N 2.779 123.141 120.200 0.271 0.000 2.133 14 E HA 0.398 4.747 4.350 -0.002 0.000 0.274 14 E C -1.175 175.498 176.600 0.122 0.000 0.930 14 E CA -0.683 55.804 56.400 0.145 0.000 0.770 14 E CB 1.411 31.179 29.700 0.113 0.000 1.104 14 E HN 0.438 nan 8.360 nan 0.000 0.403 15 c N 3.942 122.538 118.600 -0.007 0.000 2.239 15 c HA 0.242 4.811 4.570 -0.002 0.000 0.325 15 c C -0.001 173.793 174.090 -0.494 0.000 1.231 15 c CA -0.625 55.595 56.329 -0.182 0.000 1.652 15 c CB -0.775 41.648 42.510 -0.146 0.000 2.284 15 c HN 0.676 nan 8.230 nan 0.000 0.499 16 H N 2.962 121.807 119.070 -0.376 0.000 2.519 16 H HA 0.348 4.903 4.556 -0.001 0.000 0.316 16 H C -0.820 174.165 175.328 -0.572 0.000 1.065 16 H CA 0.032 55.870 56.048 -0.350 0.000 1.264 16 H CB 0.907 30.617 29.762 -0.087 0.000 1.413 16 H HN 0.514 nan 8.280 nan 0.000 0.465 17 F N 3.323 123.138 119.950 -0.225 0.000 2.436 17 F HA 0.324 4.850 4.527 -0.001 0.000 0.340 17 F C -0.313 175.222 175.800 -0.441 0.000 1.113 17 F CA -0.732 57.156 58.000 -0.187 0.000 1.022 17 F CB 0.889 39.834 39.000 -0.092 0.000 1.128 17 F HN 0.319 nan 8.300 nan 0.000 0.466 18 F N 2.013 122.061 119.950 0.163 0.000 2.493 18 F HA 0.355 4.881 4.527 -0.001 0.000 0.329 18 F C 0.273 176.111 175.800 0.064 0.000 1.126 18 F CA -1.501 56.558 58.000 0.098 0.000 0.937 18 F CB 1.297 40.329 39.000 0.054 0.000 1.146 18 F HN 0.545 nan 8.300 nan 0.000 0.442 19 N N 2.623 121.438 118.700 0.191 0.000 2.648 19 N HA -0.178 4.562 4.740 -0.002 0.000 0.265 19 N C 0.579 176.125 175.510 0.061 0.000 1.100 19 N CA 1.224 54.340 53.050 0.110 0.000 0.715 19 N CB -0.587 37.962 38.487 0.104 0.000 0.881 19 N HN 1.252 nan 8.380 nan 0.000 0.548 20 G N 1.155 109.977 108.800 0.037 0.000 2.574 20 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.301 20 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.301 20 G C 0.562 175.323 174.900 -0.232 0.000 1.166 20 G CA 1.337 46.407 45.100 -0.050 0.000 0.971 20 G HN 1.203 nan 8.290 nan 0.000 0.542 21 T N 0.398 114.803 114.554 -0.248 0.000 3.228 21 T HA 0.435 4.784 4.350 -0.002 0.000 0.278 21 T C 1.418 176.109 174.700 -0.015 0.000 1.014 21 T CA 1.148 63.114 62.100 -0.223 0.000 0.904 21 T CB -0.076 68.561 68.868 -0.384 0.000 1.110 21 T HN 0.492 nan 8.240 nan 0.000 0.541 22 E N 1.092 121.306 120.200 0.024 0.000 2.017 22 E HA 0.014 4.363 4.350 -0.002 0.000 0.193 22 E C 1.058 177.701 176.600 0.072 0.000 0.997 22 E CA 0.686 57.114 56.400 0.046 0.000 0.804 22 E CB 0.265 29.995 29.700 0.051 0.000 0.757 22 E HN 0.226 nan 8.360 nan 0.000 0.448 23 R N 0.615 121.194 120.500 0.131 0.000 2.437 23 R HA 0.366 4.705 4.340 -0.002 0.000 0.310 23 R C -1.552 174.893 176.300 0.241 0.000 0.955 23 R CA -0.266 55.912 56.100 0.130 0.000 0.851 23 R CB 1.534 31.865 30.300 0.051 0.000 1.161 23 R HN -0.077 nan 8.270 nan 0.000 0.446 24 V N 4.565 124.561 119.914 0.135 0.000 2.680 24 V HA 0.569 4.688 4.120 -0.002 0.000 0.309 24 V C -0.348 175.790 176.094 0.072 0.000 1.052 24 V CA -0.891 61.452 62.300 0.070 0.000 0.908 24 V CB 2.103 33.911 31.823 -0.025 0.000 1.001 24 V HN 0.680 nan 8.190 nan 0.000 0.431 25 R N 3.299 123.857 120.500 0.096 0.000 2.502 25 R HA 0.610 4.949 4.340 -0.002 0.000 0.300 25 R C -2.002 174.373 176.300 0.126 0.000 0.984 25 R CA -0.698 55.465 56.100 0.104 0.000 0.882 25 R CB 1.745 32.126 30.300 0.135 0.000 1.180 25 R HN 0.591 nan 8.270 nan 0.000 0.444 26 L N 5.179 126.481 121.223 0.131 0.000 2.289 26 L HA 0.506 4.845 4.340 -0.002 0.000 0.285 26 L C -1.594 175.399 176.870 0.205 0.000 1.049 26 L CA -0.585 54.380 54.840 0.208 0.000 0.804 26 L CB 1.456 43.669 42.059 0.257 0.000 1.195 26 L HN 0.627 nan 8.230 nan 0.000 0.428 27 L N 4.929 126.295 121.223 0.238 0.000 2.415 27 L HA 0.488 4.827 4.340 -0.002 0.000 0.268 27 L C -0.717 176.243 176.870 0.150 0.000 0.984 27 L CA -0.093 54.845 54.840 0.164 0.000 0.853 27 L CB 1.362 43.510 42.059 0.147 0.000 1.215 27 L HN 0.781 nan 8.230 nan 0.000 0.419 28 E N 5.700 125.986 120.200 0.143 0.000 2.146 28 E HA 0.538 4.887 4.350 -0.002 0.000 0.282 28 E C -1.051 175.528 176.600 -0.036 0.000 0.989 28 E CA -0.642 55.742 56.400 -0.027 0.000 0.799 28 E CB 0.744 30.483 29.700 0.065 0.000 1.088 28 E HN 0.630 nan 8.360 nan 0.000 0.397 29 R N 2.879 123.278 120.500 -0.168 0.000 2.673 29 R HA 0.564 4.903 4.340 -0.002 0.000 0.281 29 R C -1.248 174.940 176.300 -0.187 0.000 0.991 29 R CA -0.838 55.208 56.100 -0.091 0.000 0.896 29 R CB 1.042 31.309 30.300 -0.054 0.000 1.201 29 R HN 0.350 nan 8.270 nan 0.000 0.457 30 C N 2.997 122.225 119.300 -0.121 0.000 2.322 30 C HA 0.613 5.072 4.460 -0.002 0.000 0.324 30 C C -0.340 174.468 174.990 -0.304 0.000 1.284 30 C CA -0.695 58.130 59.018 -0.322 0.000 1.606 30 C CB 0.041 27.740 27.740 -0.069 0.000 2.251 30 C HN 0.696 nan 8.230 nan 0.000 0.502 31 I N 3.367 123.645 120.570 -0.486 0.000 2.418 31 I HA 0.259 4.428 4.170 -0.002 0.000 0.287 31 I C 0.342 176.368 176.117 -0.151 0.000 1.008 31 I CA -0.316 60.846 61.300 -0.230 0.000 1.104 31 I CB 0.604 38.498 38.000 -0.178 0.000 1.264 31 I HN 0.673 nan 8.210 nan 0.000 0.438 32 Y N 6.712 126.999 120.300 -0.021 0.000 2.277 32 Y HA -0.019 4.530 4.550 -0.001 0.000 0.258 32 Y C 1.516 177.496 175.900 0.132 0.000 1.056 32 Y CA 1.593 59.800 58.100 0.179 0.000 1.057 32 Y CB -0.047 38.549 38.460 0.226 0.000 1.018 32 Y HN 0.563 nan 8.280 nan 0.000 0.471 33 N N -0.370 118.075 118.700 -0.425 0.000 2.349 33 N HA -0.037 4.702 4.740 -0.002 0.000 0.202 33 N C 1.056 176.467 175.510 -0.165 0.000 1.041 33 N CA 1.171 53.971 53.050 -0.417 0.000 0.970 33 N CB -0.341 37.862 38.487 -0.474 0.000 1.173 33 N HN 0.487 nan 8.380 nan 0.000 0.493 34 Q N 0.298 120.035 119.800 -0.104 0.000 2.112 34 Q HA 0.209 4.548 4.340 -0.002 0.000 0.222 34 Q C -1.041 174.945 176.000 -0.023 0.000 0.798 34 Q CA 0.042 55.811 55.803 -0.058 0.000 1.060 34 Q CB 0.677 29.385 28.738 -0.050 0.000 1.184 34 Q HN 0.264 nan 8.270 nan 0.000 0.475 35 E N 1.151 121.353 120.200 0.003 0.000 2.199 35 E HA 0.148 4.497 4.350 -0.002 0.000 0.265 35 E C -1.379 175.249 176.600 0.047 0.000 0.882 35 E CA -0.391 56.032 56.400 0.037 0.000 0.759 35 E CB 1.900 31.645 29.700 0.075 0.000 1.148 35 E HN 0.155 nan 8.360 nan 0.000 0.412 36 E N 1.963 122.177 120.200 0.024 0.000 2.324 36 E HA 0.011 4.360 4.350 -0.002 0.000 0.271 36 E C 0.338 176.972 176.600 0.057 0.000 1.028 36 E CA 0.176 56.587 56.400 0.017 0.000 0.890 36 E CB 0.629 30.334 29.700 0.009 0.000 1.004 36 E HN 0.570 nan 8.360 nan 0.000 0.431 37 S N 3.051 118.798 115.700 0.079 0.000 2.502 37 S HA 0.140 4.609 4.470 -0.002 0.000 0.228 37 S C 0.351 175.021 174.600 0.116 0.000 1.061 37 S CA 0.015 58.281 58.200 0.109 0.000 0.935 37 S CB 0.471 63.765 63.200 0.156 0.000 0.809 37 S HN 0.274 nan 8.310 nan 0.000 0.510 38 V N 1.897 121.902 119.914 0.152 0.000 3.087 38 V HA 0.754 4.873 4.120 -0.002 0.000 0.306 38 V C -0.885 175.366 176.094 0.261 0.000 1.187 38 V CA -1.182 61.253 62.300 0.225 0.000 0.999 38 V CB 2.002 34.008 31.823 0.305 0.000 1.049 38 V HN 0.767 nan 8.190 nan 0.000 0.431 39 R N 1.800 122.489 120.500 0.316 0.000 2.710 39 R HA 0.775 5.114 4.340 -0.002 0.000 0.270 39 R C -2.159 174.322 176.300 0.302 0.000 1.021 39 R CA -0.732 55.529 56.100 0.268 0.000 0.889 39 R CB 2.017 32.386 30.300 0.114 0.000 1.243 39 R HN 0.624 nan 8.270 nan 0.000 0.464 40 F N 1.983 121.924 119.950 -0.015 0.000 2.499 40 F HA 0.393 4.919 4.527 -0.002 0.000 0.333 40 F C -1.263 174.447 175.800 -0.150 0.000 1.138 40 F CA -0.757 57.072 58.000 -0.285 0.000 0.945 40 F CB 1.801 40.326 39.000 -0.793 0.000 1.181 40 F HN 0.631 nan 8.300 nan 0.000 0.435 41 D N 3.663 123.661 120.400 -0.670 0.000 2.392 41 D HA 0.129 4.768 4.640 -0.002 0.000 0.228 41 D C 1.033 176.882 176.300 -0.752 0.000 1.074 41 D CA 0.128 53.848 54.000 -0.467 0.000 0.838 41 D CB 1.926 42.555 40.800 -0.285 0.000 1.067 41 D HN 0.644 nan 8.370 nan 0.000 0.511 42 S N 2.868 118.300 115.700 -0.446 0.000 2.420 42 S HA -0.214 4.255 4.470 -0.002 0.000 0.237 42 S C 1.140 175.603 174.600 -0.229 0.000 1.023 42 S CA 0.919 58.959 58.200 -0.266 0.000 0.991 42 S CB 0.052 63.284 63.200 0.053 0.000 0.792 42 S HN 0.421 nan 8.310 nan 0.000 0.488 43 D N 0.949 121.224 120.400 -0.210 0.000 2.219 43 D HA 0.047 4.686 4.640 -0.002 0.000 0.205 43 D C 1.883 178.076 176.300 -0.179 0.000 0.970 43 D CA 0.662 54.565 54.000 -0.160 0.000 0.851 43 D CB -0.126 40.588 40.800 -0.144 0.000 0.943 43 D HN 0.402 nan 8.370 nan 0.000 0.488 44 V N -0.758 118.997 119.914 -0.264 0.000 2.685 44 V HA 0.167 4.286 4.120 -0.002 0.000 0.244 44 V C 1.866 177.819 176.094 -0.235 0.000 1.054 44 V CA 1.149 63.311 62.300 -0.230 0.000 1.076 44 V CB 0.077 31.755 31.823 -0.242 0.000 0.725 44 V HN 0.357 nan 8.190 nan 0.000 0.467 45 G N 1.191 109.758 108.800 -0.389 0.000 2.176 45 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.253 45 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.253 45 G C 0.086 174.940 174.900 -0.076 0.000 0.979 45 G CA 0.475 45.450 45.100 -0.208 0.000 0.641 45 G HN 0.737 nan 8.290 nan 0.000 0.530 46 E N -1.470 118.580 120.200 -0.249 0.000 2.437 46 E HA 0.608 4.957 4.350 -0.002 0.000 0.280 46 E C -0.994 175.621 176.600 0.027 0.000 1.044 46 E CA -1.418 55.030 56.400 0.079 0.000 0.826 46 E CB 0.693 30.470 29.700 0.128 0.000 1.358 46 E HN 0.128 nan 8.360 nan 0.000 0.459 47 Y N 0.615 121.126 120.300 0.352 0.000 2.411 47 Y HA 0.345 4.894 4.550 -0.002 0.000 0.333 47 Y C 0.388 176.390 175.900 0.171 0.000 1.186 47 Y CA -0.020 58.276 58.100 0.326 0.000 1.381 47 Y CB 0.794 39.520 38.460 0.444 0.000 1.273 47 Y HN 0.165 nan 8.280 nan 0.000 0.546 48 R N 1.719 122.387 120.500 0.281 0.000 2.575 48 R HA 0.607 4.946 4.340 -0.002 0.000 0.293 48 R C -0.873 175.526 176.300 0.164 0.000 0.983 48 R CA -1.244 54.952 56.100 0.160 0.000 0.887 48 R CB 1.780 32.121 30.300 0.069 0.000 1.184 48 R HN 0.749 nan 8.270 nan 0.000 0.445 49 A N 2.014 124.905 122.820 0.118 0.000 2.388 49 A HA 0.311 4.630 4.320 -0.002 0.000 0.257 49 A C 0.950 178.579 177.584 0.074 0.000 1.095 49 A CA -0.353 51.740 52.037 0.094 0.000 0.791 49 A CB 0.549 19.582 19.000 0.055 0.000 1.029 49 A HN 0.486 nan 8.150 nan 0.000 0.489 50 V N 1.559 121.518 119.914 0.075 0.000 3.125 50 V HA 0.095 4.214 4.120 -0.002 0.000 0.249 50 V C 1.147 177.270 176.094 0.048 0.000 1.113 50 V CA 1.772 64.106 62.300 0.057 0.000 1.106 50 V CB -0.522 31.335 31.823 0.057 0.000 0.768 50 V HN 1.087 nan 8.190 nan 0.000 0.468 51 T N -4.532 110.053 114.554 0.052 0.000 2.864 51 T HA 0.370 4.719 4.350 -0.002 0.000 0.299 51 T C 0.470 175.191 174.700 0.035 0.000 1.166 51 T CA -0.570 61.556 62.100 0.045 0.000 1.007 51 T CB 2.204 71.106 68.868 0.057 0.000 1.219 51 T HN -0.109 nan 8.240 nan 0.000 0.506 52 E N 0.482 120.697 120.200 0.025 0.000 2.171 52 E HA -0.075 4.274 4.350 -0.002 0.000 0.197 52 E C 1.970 178.570 176.600 0.001 0.000 0.997 52 E CA 0.996 57.403 56.400 0.011 0.000 0.810 52 E CB -0.482 29.223 29.700 0.008 0.000 0.738 52 E HN 0.644 nan 8.360 nan 0.000 0.467 53 L N -0.101 121.129 121.223 0.012 0.000 2.187 53 L HA -0.144 4.196 4.340 -0.002 0.000 0.213 53 L C 2.155 179.017 176.870 -0.013 0.000 1.100 53 L CA 1.280 56.117 54.840 -0.004 0.000 0.765 53 L CB -0.342 41.729 42.059 0.020 0.000 0.904 53 L HN 0.170 nan 8.230 nan 0.000 0.437 54 G N -1.560 107.246 108.800 0.010 0.000 2.939 54 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.210 54 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.210 54 G C 1.586 176.459 174.900 -0.044 0.000 1.160 54 G CA -0.292 44.808 45.100 -0.001 0.000 0.770 54 G HN 0.183 nan 8.290 nan 0.000 0.543 55 R N 0.735 121.214 120.500 -0.034 0.000 2.096 55 R HA -0.112 4.227 4.340 -0.002 0.000 0.240 55 R C -0.182 176.067 176.300 -0.084 0.000 1.139 55 R CA 1.891 57.968 56.100 -0.038 0.000 0.952 55 R CB -0.948 29.337 30.300 -0.025 0.000 0.854 55 R HN 0.281 nan 8.270 nan 0.000 0.436 56 P HA -0.172 nan 4.420 nan 0.000 0.216 56 P C 0.331 177.481 177.300 -0.250 0.000 1.153 56 P CA 1.459 64.465 63.100 -0.158 0.000 0.858 56 P CB -0.048 31.548 31.700 -0.173 0.000 0.789 57 D N -0.634 119.527 120.400 -0.398 0.000 2.103 57 D HA -0.091 4.548 4.640 -0.002 0.000 0.199 57 D C 2.056 177.938 176.300 -0.698 0.000 0.978 57 D CA 1.490 54.961 54.000 -0.883 0.000 0.829 57 D CB -0.880 39.215 40.800 -1.176 0.000 0.981 57 D HN 0.064 nan 8.370 nan 0.000 0.464 58 A N 1.592 124.258 122.820 -0.257 0.000 1.883 58 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 58 A C 2.107 179.720 177.584 0.049 0.000 1.186 58 A CA 1.710 53.771 52.037 0.040 0.000 0.624 58 A CB -0.628 18.446 19.000 0.124 0.000 0.822 58 A HN 0.231 nan 8.150 nan 0.000 0.444 59 E N -1.712 118.484 120.200 -0.006 0.000 2.051 59 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 59 E C 2.009 178.650 176.600 0.068 0.000 0.991 59 E CA 1.522 57.944 56.400 0.036 0.000 0.799 59 E CB -0.392 29.317 29.700 0.014 0.000 0.748 59 E HN 0.767 nan 8.360 nan 0.000 0.449 60 Y N 0.766 120.975 120.300 -0.152 0.000 2.114 60 Y HA -0.233 4.316 4.550 -0.002 0.000 0.284 60 Y C 1.866 177.774 175.900 0.013 0.000 1.143 60 Y CA 1.330 59.353 58.100 -0.128 0.000 1.135 60 Y CB -0.478 37.823 38.460 -0.265 0.000 0.980 60 Y HN 0.111 nan 8.280 nan 0.000 0.499 61 W N 0.930 122.062 121.300 -0.280 0.000 2.358 61 W HA -0.179 4.480 4.660 -0.001 0.000 0.303 61 W C 2.062 178.501 176.519 -0.133 0.000 1.208 61 W CA 1.315 58.415 57.345 -0.409 0.000 1.274 61 W CB -1.420 27.663 29.460 -0.627 0.000 1.138 61 W HN 0.195 nan 8.180 nan 0.000 0.515 62 N N 0.175 119.020 118.700 0.243 0.000 2.453 62 N HA -0.128 4.611 4.740 -0.002 0.000 0.183 62 N C 1.712 177.299 175.510 0.129 0.000 1.041 62 N CA 1.605 54.796 53.050 0.236 0.000 0.900 62 N CB -0.654 37.971 38.487 0.229 0.000 0.961 62 N HN 0.129 nan 8.380 nan 0.000 0.443 63 S N -0.483 115.266 115.700 0.081 0.000 2.607 63 S HA 0.036 4.505 4.470 -0.002 0.000 0.224 63 S C 0.543 175.164 174.600 0.035 0.000 0.969 63 S CA 0.047 58.285 58.200 0.064 0.000 0.927 63 S CB -0.041 63.212 63.200 0.089 0.000 0.772 63 S HN 0.216 nan 8.310 nan 0.000 0.533 64 Q N 0.638 120.444 119.800 0.010 0.000 2.462 64 Q HA 0.386 4.726 4.340 -0.002 0.000 0.247 64 Q C -0.027 175.983 176.000 0.018 0.000 1.044 64 Q CA -0.632 55.165 55.803 -0.010 0.000 0.803 64 Q CB 1.438 30.128 28.738 -0.081 0.000 1.190 64 Q HN 0.013 nan 8.270 nan 0.000 0.507 65 K N 1.032 121.447 120.400 0.026 0.000 2.152 65 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 65 K C 1.014 177.622 176.600 0.012 0.000 1.048 65 K CA 1.329 57.634 56.287 0.030 0.000 0.933 65 K CB 0.165 32.683 32.500 0.030 0.000 0.721 65 K HN 0.526 nan 8.250 nan 0.000 0.447 66 D N 0.043 120.443 120.400 -0.001 0.000 2.104 66 D HA -0.170 4.470 4.640 -0.002 0.000 0.194 66 D C 1.799 178.079 176.300 -0.034 0.000 0.994 66 D CA 0.945 54.936 54.000 -0.015 0.000 0.830 66 D CB -0.169 40.621 40.800 -0.016 0.000 0.959 66 D HN 0.061 nan 8.370 nan 0.000 0.452 67 L N 0.735 121.932 121.223 -0.043 0.000 2.046 67 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 67 L C 2.076 178.903 176.870 -0.072 0.000 1.077 67 L CA 1.315 56.110 54.840 -0.076 0.000 0.747 67 L CB -0.695 41.308 42.059 -0.094 0.000 0.896 67 L HN -0.069 nan 8.230 nan 0.000 0.432 68 L N -0.150 121.068 121.223 -0.009 0.000 2.046 68 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 68 L C 2.581 179.434 176.870 -0.029 0.000 1.077 68 L CA 1.646 56.490 54.840 0.007 0.000 0.747 68 L CB -0.972 41.142 42.059 0.091 0.000 0.896 68 L HN 0.400 nan 8.230 nan 0.000 0.432 69 E N -1.150 119.041 120.200 -0.015 0.000 2.038 69 E HA -0.284 4.065 4.350 -0.002 0.000 0.195 69 E C 2.109 178.683 176.600 -0.044 0.000 1.000 69 E CA 1.204 57.597 56.400 -0.013 0.000 0.803 69 E CB -0.135 29.561 29.700 -0.007 0.000 0.750 69 E HN 0.404 nan 8.360 nan 0.000 0.448 70 Q N 1.048 120.803 119.800 -0.075 0.000 2.045 70 Q HA -0.225 4.114 4.340 -0.002 0.000 0.206 70 Q C 2.135 178.046 176.000 -0.149 0.000 0.991 70 Q CA 1.613 57.356 55.803 -0.099 0.000 0.851 70 Q CB -0.140 28.529 28.738 -0.116 0.000 0.911 70 Q HN 0.002 nan 8.270 nan 0.000 0.418 71 R N 0.208 120.552 120.500 -0.259 0.000 2.091 71 R HA -0.035 4.304 4.340 -0.002 0.000 0.238 71 R C 2.465 178.626 176.300 -0.231 0.000 1.136 71 R CA 1.742 57.558 56.100 -0.473 0.000 0.959 71 R CB -0.317 29.316 30.300 -1.111 0.000 0.856 71 R HN 0.279 nan 8.270 nan 0.000 0.437 72 R N -0.876 119.596 120.500 -0.046 0.000 2.092 72 R HA 0.010 4.349 4.340 -0.002 0.000 0.231 72 R C 1.856 178.205 176.300 0.082 0.000 1.119 72 R CA 1.411 57.593 56.100 0.136 0.000 0.970 72 R CB -0.247 30.130 30.300 0.128 0.000 0.864 72 R HN 0.185 nan 8.270 nan 0.000 0.440 73 A N 0.505 123.343 122.820 0.031 0.000 2.238 73 A HA 0.182 4.501 4.320 -0.002 0.000 0.208 73 A C 2.011 179.626 177.584 0.051 0.000 1.177 73 A CA 0.800 52.859 52.037 0.037 0.000 0.804 73 A CB -0.174 18.836 19.000 0.017 0.000 0.823 73 A HN 0.350 nan 8.150 nan 0.000 0.482 74 A N 0.209 123.054 122.820 0.041 0.000 2.015 74 A HA 0.019 4.338 4.320 -0.002 0.000 0.219 74 A C 2.161 179.855 177.584 0.182 0.000 1.163 74 A CA 1.575 53.661 52.037 0.081 0.000 0.646 74 A CB -1.032 17.952 19.000 -0.025 0.000 0.806 74 A HN 1.154 nan 8.150 nan 0.000 0.448 75 V N -2.269 117.737 119.914 0.152 0.000 2.688 75 V HA -0.212 3.907 4.120 -0.002 0.000 0.256 75 V C 1.456 177.641 176.094 0.151 0.000 1.084 75 V CA 2.428 64.817 62.300 0.149 0.000 1.103 75 V CB -0.615 31.272 31.823 0.106 0.000 0.688 75 V HN 0.417 nan 8.190 nan 0.000 0.480 76 D N 1.204 121.685 120.400 0.135 0.000 2.527 76 D HA -0.015 4.624 4.640 -0.002 0.000 0.249 76 D C 2.513 178.904 176.300 0.151 0.000 1.029 76 D CA 2.248 56.324 54.000 0.127 0.000 0.951 76 D CB -0.703 40.148 40.800 0.085 0.000 1.093 76 D HN 0.660 nan 8.370 nan 0.000 0.464 77 T N -1.564 113.062 114.554 0.120 0.000 2.929 77 T HA -0.181 4.168 4.350 -0.002 0.000 0.271 77 T C 1.816 176.634 174.700 0.197 0.000 1.085 77 T CA 0.958 63.117 62.100 0.098 0.000 1.125 77 T CB -0.229 68.663 68.868 0.041 0.000 0.874 77 T HN 0.145 nan 8.240 nan 0.000 0.494 78 Y N -0.104 120.252 120.300 0.093 0.000 2.624 78 Y HA 0.263 4.812 4.550 -0.001 0.000 0.260 78 Y C 2.620 178.634 175.900 0.190 0.000 1.090 78 Y CA -0.311 57.857 58.100 0.112 0.000 1.347 78 Y CB -0.345 38.131 38.460 0.026 0.000 1.349 78 Y HN 0.207 nan 8.280 nan 0.000 0.502 79 c N 1.735 120.456 118.600 0.202 0.000 2.440 79 c HA -0.149 4.420 4.570 -0.002 0.000 0.282 79 c C 2.665 176.992 174.090 0.396 0.000 1.223 79 c CA 1.740 58.187 56.329 0.196 0.000 1.744 79 c CB -1.274 41.314 42.510 0.130 0.000 2.061 79 c HN 0.546 nan 8.230 nan 0.000 0.456 80 R N -0.382 120.326 120.500 0.346 0.000 2.105 80 R HA -0.180 4.159 4.340 -0.002 0.000 0.239 80 R C 2.120 178.548 176.300 0.213 0.000 1.135 80 R CA 1.947 58.225 56.100 0.295 0.000 0.967 80 R CB -0.620 29.793 30.300 0.188 0.000 0.861 80 R HN 0.719 nan 8.270 nan 0.000 0.442 81 H N 1.065 120.198 119.070 0.105 0.000 2.321 81 H HA -0.032 4.523 4.556 -0.002 0.000 0.300 81 H C 1.647 176.989 175.328 0.023 0.000 1.087 81 H CA 1.769 57.850 56.048 0.055 0.000 1.319 81 H CB -0.099 29.689 29.762 0.043 0.000 1.379 81 H HN 0.076 nan 8.280 nan 0.000 0.501 82 N N -0.448 118.152 118.700 -0.166 0.000 2.309 82 N HA -0.164 4.575 4.740 -0.002 0.000 0.182 82 N C 1.604 176.989 175.510 -0.207 0.000 1.018 82 N CA 1.008 53.902 53.050 -0.260 0.000 0.876 82 N CB -0.555 37.788 38.487 -0.240 0.000 0.972 82 N HN 0.466 nan 8.380 nan 0.000 0.434 83 Y N 1.232 121.379 120.300 -0.256 0.000 2.145 83 Y HA -0.077 4.472 4.550 -0.001 0.000 0.286 83 Y C 2.333 178.017 175.900 -0.361 0.000 1.145 83 Y CA 1.898 59.736 58.100 -0.436 0.000 1.148 83 Y CB -0.624 37.403 38.460 -0.720 0.000 0.981 83 Y HN 0.019 nan 8.280 nan 0.000 0.507 84 G N -0.704 108.068 108.800 -0.048 0.000 2.408 84 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 84 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 84 G C 1.747 176.519 174.900 -0.213 0.000 1.150 84 G CA 1.144 46.190 45.100 -0.090 0.000 0.776 84 G HN 0.356 nan 8.290 nan 0.000 0.542 85 V N 1.089 120.831 119.914 -0.286 0.000 2.282 85 V HA -0.097 4.022 4.120 -0.002 0.000 0.249 85 V C 2.598 178.552 176.094 -0.233 0.000 1.057 85 V CA 2.143 64.299 62.300 -0.241 0.000 1.032 85 V CB -0.576 31.078 31.823 -0.281 0.000 0.645 85 V HN 0.470 nan 8.190 nan 0.000 0.447 86 G N -1.513 107.012 108.800 -0.459 0.000 3.575 86 G HA2 0.109 4.068 3.960 -0.002 0.000 0.273 86 G HA3 0.109 4.068 3.960 -0.002 0.000 0.273 86 G C 1.053 175.264 174.900 -1.149 0.000 1.053 86 G CA 0.427 44.889 45.100 -1.064 0.000 0.803 86 G HN 0.541 nan 8.290 nan 0.000 0.528 87 E N 1.301 121.075 120.200 -0.709 0.000 2.085 87 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 87 E C 2.576 178.907 176.600 -0.447 0.000 0.994 87 E CA 1.792 57.827 56.400 -0.609 0.000 0.801 87 E CB -0.033 29.414 29.700 -0.422 0.000 0.743 87 E HN 0.432 nan 8.360 nan 0.000 0.453 88 S N 0.339 115.834 115.700 -0.342 0.000 2.382 88 S HA -0.188 4.281 4.470 -0.002 0.000 0.228 88 S C 1.620 176.160 174.600 -0.101 0.000 1.027 88 S CA 1.216 59.327 58.200 -0.148 0.000 0.991 88 S CB -0.722 62.469 63.200 -0.015 0.000 0.823 88 S HN 0.519 nan 8.310 nan 0.000 0.469 89 F N 1.752 121.602 119.950 -0.167 0.000 2.641 89 F HA 0.519 5.046 4.527 -0.001 0.000 0.302 89 F C 1.356 176.995 175.800 -0.269 0.000 1.098 89 F CA -0.026 57.842 58.000 -0.221 0.000 1.318 89 F CB -0.453 38.385 39.000 -0.271 0.000 1.035 89 F HN 0.346 nan 8.300 nan 0.000 0.551 90 T N -3.734 110.589 114.554 -0.384 0.000 3.429 90 T HA 0.116 4.465 4.350 -0.002 0.000 0.212 90 T C 1.505 176.203 174.700 -0.004 0.000 0.980 90 T CA 0.813 62.819 62.100 -0.157 0.000 1.201 90 T CB -0.768 67.948 68.868 -0.254 0.000 1.289 90 T HN -0.069 nan 8.240 nan 0.000 0.346 91 V N 2.370 122.170 119.914 -0.190 0.000 2.324 91 V HA -0.157 3.962 4.120 -0.002 0.000 0.250 91 V C 2.478 178.558 176.094 -0.023 0.000 1.060 91 V CA 2.220 64.442 62.300 -0.130 0.000 1.042 91 V CB -0.927 30.710 31.823 -0.311 0.000 0.650 91 V HN 0.565 nan 8.190 nan 0.000 0.450 92 Q N -0.941 118.826 119.800 -0.056 0.000 2.280 92 Q HA 0.119 4.458 4.340 -0.002 0.000 0.201 92 Q C 1.014 177.049 176.000 0.059 0.000 0.890 92 Q CA -0.191 55.610 55.803 -0.002 0.000 0.947 92 Q CB 0.188 28.905 28.738 -0.034 0.000 1.081 92 Q HN 0.534 nan 8.270 nan 0.000 0.502 93 R N 1.144 121.712 120.500 0.115 0.000 2.442 93 R HA 0.223 4.562 4.340 -0.002 0.000 0.291 93 R C -0.829 175.658 176.300 0.312 0.000 1.069 93 R CA 0.261 56.452 56.100 0.152 0.000 1.022 93 R CB 0.473 30.793 30.300 0.033 0.000 0.976 93 R HN -0.044 nan 8.270 nan 0.000 0.443 94 R N 3.166 123.811 120.500 0.242 0.000 2.515 94 R HA 0.359 4.698 4.340 -0.002 0.000 0.291 94 R C -1.650 174.809 176.300 0.265 0.000 1.046 94 R CA -0.656 55.620 56.100 0.293 0.000 0.914 94 R CB 2.508 32.921 30.300 0.187 0.000 1.191 94 R HN 0.348 nan 8.270 nan 0.000 0.435 95 V N 2.483 122.607 119.914 0.351 0.000 2.483 95 V HA 0.244 4.363 4.120 -0.002 0.000 0.297 95 V C -0.029 176.199 176.094 0.224 0.000 1.027 95 V CA -0.835 61.617 62.300 0.254 0.000 0.855 95 V CB 1.689 33.666 31.823 0.257 0.000 0.995 95 V HN 0.705 nan 8.190 nan 0.000 0.424 96 E N 6.985 127.270 120.200 0.141 0.000 2.414 96 E HA 0.170 4.519 4.350 -0.002 0.000 0.263 96 E C -2.192 174.425 176.600 0.028 0.000 1.000 96 E CA -1.278 55.161 56.400 0.065 0.000 0.914 96 E CB 1.036 30.772 29.700 0.059 0.000 0.948 96 E HN 0.440 nan 8.360 nan 0.000 0.444 97 P HA 0.074 nan 4.420 nan 0.000 0.278 97 P C -1.239 176.070 177.300 0.016 0.000 1.238 97 P CA -0.118 62.974 63.100 -0.013 0.000 0.794 97 P CB 0.772 32.301 31.700 -0.284 0.000 0.955 98 K N 2.081 122.526 120.400 0.075 0.000 2.248 98 K HA 0.394 4.713 4.320 -0.002 0.000 0.281 98 K C -1.127 175.505 176.600 0.054 0.000 1.054 98 K CA -0.624 55.700 56.287 0.062 0.000 0.903 98 K CB 0.547 33.096 32.500 0.081 0.000 1.077 98 K HN 0.207 nan 8.250 nan 0.000 0.474 99 V N 3.126 123.058 119.914 0.030 0.000 2.495 99 V HA 0.453 4.572 4.120 -0.002 0.000 0.298 99 V C -0.262 175.865 176.094 0.055 0.000 1.031 99 V CA -0.770 61.541 62.300 0.019 0.000 0.871 99 V CB 1.648 33.449 31.823 -0.037 0.000 0.988 99 V HN 0.910 nan 8.190 nan 0.000 0.432 100 T N 3.377 117.983 114.554 0.087 0.000 2.916 100 T HA 0.707 5.056 4.350 -0.002 0.000 0.305 100 T C -1.667 173.126 174.700 0.155 0.000 1.119 100 T CA -0.293 61.901 62.100 0.156 0.000 1.008 100 T CB 1.861 70.871 68.868 0.235 0.000 1.129 100 T HN 0.395 nan 8.240 nan 0.000 0.480 101 V N 5.768 125.811 119.914 0.216 0.000 2.531 101 V HA 0.785 4.904 4.120 -0.002 0.000 0.301 101 V C -1.290 174.994 176.094 0.316 0.000 1.034 101 V CA -0.591 61.821 62.300 0.187 0.000 0.865 101 V CB 1.129 33.127 31.823 0.292 0.000 0.995 101 V HN 0.921 nan 8.190 nan 0.000 0.424 102 Y N 4.135 124.510 120.300 0.126 0.000 2.624 102 Y HA 0.796 5.345 4.550 -0.001 0.000 0.334 102 Y C -3.121 172.678 175.900 -0.168 0.000 1.155 102 Y CA -2.892 55.235 58.100 0.044 0.000 1.046 102 Y CB 1.697 40.210 38.460 0.089 0.000 1.316 102 Y HN 0.412 nan 8.280 nan 0.000 0.457 103 P HA 0.123 nan 4.420 nan 0.000 0.275 103 P C -0.173 177.155 177.300 0.046 0.000 1.227 103 P CA -0.101 62.860 63.100 -0.231 0.000 0.781 103 P CB 1.697 33.243 31.700 -0.255 0.000 0.906 104 S N 2.525 118.203 115.700 -0.035 0.000 2.584 104 S HA 0.124 4.593 4.470 -0.002 0.000 0.270 104 S C 0.393 175.031 174.600 0.063 0.000 1.346 104 S CA -0.331 57.906 58.200 0.062 0.000 1.018 104 S CB 0.096 63.291 63.200 -0.008 0.000 0.899 104 S HN 0.275 nan 8.310 nan 0.000 0.542 105 K N 2.113 122.560 120.400 0.079 0.000 3.006 105 K HA 0.315 4.634 4.320 -0.002 0.000 0.262 105 K C 0.090 176.704 176.600 0.023 0.000 1.289 105 K CA -0.089 56.225 56.287 0.045 0.000 1.245 105 K CB -0.222 32.303 32.500 0.042 0.000 1.614 105 K HN 0.732 nan 8.250 nan 0.000 0.322 106 T N -1.433 113.127 114.554 0.011 0.000 3.313 106 T HA 0.121 4.470 4.350 -0.002 0.000 0.100 106 T C -0.958 173.736 174.700 -0.009 0.000 0.720 106 T CA -0.702 61.396 62.100 -0.002 0.000 0.639 106 T CB 0.165 69.031 68.868 -0.003 0.000 1.286 106 T HN 0.235 nan 8.240 nan 0.000 0.246 112 H N 0.443 119.331 119.070 -0.303 0.000 2.679 112 H HA 0.362 4.917 4.556 -0.002 0.000 0.367 112 H C -0.407 174.912 175.328 -0.016 0.000 1.162 112 H CA -0.617 55.303 56.048 -0.212 0.000 1.181 112 H CB 1.453 30.988 29.762 -0.377 0.000 1.693 112 H HN 0.376 nan 8.280 nan 0.000 0.538 113 N N 2.223 120.916 118.700 -0.011 0.000 2.399 113 N HA 0.234 4.973 4.740 -0.002 0.000 0.280 113 N C -1.201 174.179 175.510 -0.217 0.000 1.008 113 N CA -0.417 52.579 53.050 -0.089 0.000 0.894 113 N CB 1.290 39.702 38.487 -0.125 0.000 1.273 113 N HN 0.386 nan 8.380 nan 0.000 0.486 114 L N 5.621 126.730 121.223 -0.191 0.000 2.278 114 L HA 0.383 4.722 4.340 -0.002 0.000 0.287 114 L C -0.602 176.051 176.870 -0.362 0.000 1.072 114 L CA -0.443 54.245 54.840 -0.253 0.000 0.819 114 L CB 0.511 42.480 42.059 -0.150 0.000 1.176 114 L HN 0.496 nan 8.230 nan 0.000 0.435 115 L N 5.300 126.213 121.223 -0.518 0.000 2.357 115 L HA 0.521 4.860 4.340 -0.002 0.000 0.273 115 L C -0.481 176.186 176.870 -0.338 0.000 1.080 115 L CA -0.746 53.746 54.840 -0.579 0.000 0.803 115 L CB 1.959 43.498 42.059 -0.867 0.000 1.174 115 L HN 0.298 nan 8.230 nan 0.000 0.443 116 V N 1.352 121.091 119.914 -0.292 0.000 2.487 116 V HA 0.233 4.352 4.120 -0.002 0.000 0.298 116 V C -0.627 175.365 176.094 -0.170 0.000 1.028 116 V CA -0.627 61.520 62.300 -0.256 0.000 0.860 116 V CB 1.932 33.404 31.823 -0.584 0.000 0.991 116 V HN 0.870 nan 8.190 nan 0.000 0.427 117 c N 4.873 123.499 118.600 0.044 0.000 2.258 117 c HA 0.616 5.185 4.570 -0.002 0.000 0.321 117 c C 0.717 174.766 174.090 -0.067 0.000 1.168 117 c CA -0.359 55.936 56.329 -0.057 0.000 1.531 117 c CB -0.210 42.155 42.510 -0.242 0.000 2.095 117 c HN 0.940 nan 8.230 nan 0.000 0.449 118 S N 4.354 120.026 115.700 -0.047 0.000 2.489 118 S HA 0.661 5.130 4.470 -0.002 0.000 0.277 118 S C -0.563 174.078 174.600 0.067 0.000 1.230 118 S CA -0.320 57.916 58.200 0.061 0.000 1.053 118 S CB 0.544 63.864 63.200 0.199 0.000 0.955 118 S HN 0.711 nan 8.310 nan 0.000 0.488 119 V N 5.697 125.666 119.914 0.092 0.000 2.380 119 V HA 0.557 4.676 4.120 -0.002 0.000 0.286 119 V C -0.042 176.228 176.094 0.293 0.000 1.015 119 V CA -0.599 61.760 62.300 0.099 0.000 0.834 119 V CB 0.931 32.731 31.823 -0.039 0.000 1.009 119 V HN 0.981 nan 8.190 nan 0.000 0.428 120 S N 2.275 118.140 115.700 0.275 0.000 2.709 120 S HA 0.838 5.307 4.470 -0.002 0.000 0.302 120 S C 0.832 175.589 174.600 0.262 0.000 1.127 120 S CA -0.109 58.257 58.200 0.277 0.000 0.905 120 S CB 1.799 65.092 63.200 0.154 0.000 1.151 120 S HN 2.114 nan 8.310 nan 0.000 0.510 121 G N 0.410 109.283 108.800 0.123 0.000 2.233 121 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.270 121 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.270 121 G C -0.192 174.802 174.900 0.155 0.000 1.011 121 G CA 0.904 46.061 45.100 0.095 0.000 0.762 121 G HN 1.428 nan 8.290 nan 0.000 0.511 122 F N -1.682 118.331 119.950 0.105 0.000 2.403 122 F HA 0.870 5.396 4.527 -0.002 0.000 0.326 122 F C -0.253 175.722 175.800 0.292 0.000 1.081 122 F CA -2.745 55.287 58.000 0.054 0.000 1.041 122 F CB 1.178 40.014 39.000 -0.273 0.000 1.234 122 F HN 0.127 nan 8.300 nan 0.000 0.503 123 Y N 1.700 122.250 120.300 0.416 0.000 2.480 123 Y HA 0.492 5.041 4.550 -0.001 0.000 0.329 123 Y C -2.954 173.252 175.900 0.509 0.000 1.127 123 Y CA -2.517 55.846 58.100 0.438 0.000 1.037 123 Y CB 2.254 40.939 38.460 0.375 0.000 1.320 123 Y HN 0.433 nan 8.280 nan 0.000 0.446 124 P HA 0.211 nan 4.420 nan 0.000 0.282 124 P C 0.371 177.323 177.300 -0.581 0.000 1.286 124 P CA 0.697 63.207 63.100 -0.983 0.000 0.777 124 P CB 0.767 32.128 31.700 -0.565 0.000 1.184 125 G N -1.074 107.093 108.800 -1.055 0.000 2.494 125 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.216 125 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.216 125 G C 0.180 174.837 174.900 -0.405 0.000 1.140 125 G CA 0.238 44.549 45.100 -1.316 0.000 0.801 125 G HN 0.609 nan 8.290 nan 0.000 0.536 126 S N -0.046 115.469 115.700 -0.307 0.000 2.525 126 S HA 0.509 4.978 4.470 -0.002 0.000 0.285 126 S C -0.331 174.204 174.600 -0.109 0.000 1.283 126 S CA -0.355 57.741 58.200 -0.174 0.000 1.072 126 S CB 1.154 64.251 63.200 -0.172 0.000 0.867 126 S HN 0.330 nan 8.310 nan 0.000 0.492 127 I N 1.013 121.539 120.570 -0.073 0.000 2.984 127 I HA 0.507 4.676 4.170 -0.002 0.000 0.303 127 I C -1.653 174.410 176.117 -0.089 0.000 1.381 127 I CA -0.616 60.632 61.300 -0.087 0.000 0.988 127 I CB 2.324 40.188 38.000 -0.226 0.000 1.307 127 I HN 0.840 nan 8.210 nan 0.000 0.460 128 E N 4.672 124.814 120.200 -0.097 0.000 2.260 128 E HA 0.563 4.912 4.350 -0.002 0.000 0.266 128 E C -1.854 174.697 176.600 -0.083 0.000 0.887 128 E CA -0.645 55.714 56.400 -0.068 0.000 0.777 128 E CB 2.210 31.886 29.700 -0.041 0.000 1.205 128 E HN 0.449 nan 8.360 nan 0.000 0.414 129 V N 2.640 122.505 119.914 -0.082 0.000 2.531 129 V HA 0.753 4.872 4.120 -0.002 0.000 0.301 129 V C -1.091 174.952 176.094 -0.085 0.000 1.034 129 V CA -0.546 61.686 62.300 -0.113 0.000 0.865 129 V CB 1.510 33.233 31.823 -0.167 0.000 0.995 129 V HN 0.678 nan 8.190 nan 0.000 0.424 130 R N 3.538 124.003 120.500 -0.058 0.000 2.837 130 R HA 0.596 4.935 4.340 -0.002 0.000 0.271 130 R C -1.767 174.508 176.300 -0.042 0.000 0.993 130 R CA -0.535 55.544 56.100 -0.035 0.000 0.931 130 R CB 2.498 32.794 30.300 -0.006 0.000 1.206 130 R HN 0.755 nan 8.270 nan 0.000 0.474 131 W N 1.019 122.264 121.300 -0.090 0.000 2.551 131 W HA 0.486 5.145 4.660 -0.002 0.000 0.330 131 W C -0.845 175.570 176.519 -0.172 0.000 1.063 131 W CA -0.340 57.019 57.345 0.022 0.000 1.222 131 W CB 1.242 30.704 29.460 0.005 0.000 1.349 131 W HN 0.307 nan 8.180 nan 0.000 0.536 132 F N 2.315 122.514 119.950 0.415 0.000 2.539 132 F HA 0.400 4.926 4.527 -0.002 0.000 0.318 132 F C -0.004 175.937 175.800 0.235 0.000 1.135 132 F CA -1.310 56.838 58.000 0.246 0.000 0.915 132 F CB 1.819 40.900 39.000 0.135 0.000 1.176 132 F HN 0.122 nan 8.300 nan 0.000 0.440 133 R N 3.495 124.156 120.500 0.269 0.000 2.246 133 R HA 0.339 4.678 4.340 -0.002 0.000 0.332 133 R C -0.304 175.996 176.300 0.001 0.000 0.974 133 R CA -0.157 55.956 56.100 0.023 0.000 0.837 133 R CB 0.136 30.441 30.300 0.009 0.000 1.145 133 R HN 0.810 nan 8.270 nan 0.000 0.467 134 N N 3.355 122.026 118.700 -0.048 0.000 2.758 134 N HA -0.183 4.556 4.740 -0.002 0.000 0.248 134 N C 0.429 175.968 175.510 0.047 0.000 1.076 134 N CA 1.418 54.455 53.050 -0.021 0.000 0.696 134 N CB -1.134 37.325 38.487 -0.047 0.000 0.979 134 N HN 1.087 nan 8.380 nan 0.000 0.550 135 G N -0.446 108.416 108.800 0.104 0.000 2.162 135 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.260 135 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.260 135 G C -0.197 174.857 174.900 0.256 0.000 0.976 135 G CA 0.772 45.940 45.100 0.113 0.000 0.655 135 G HN 0.804 nan 8.290 nan 0.000 0.533 136 Q N -0.216 119.779 119.800 0.325 0.000 2.292 136 Q HA 0.646 4.985 4.340 -0.002 0.000 0.270 136 Q C -0.250 175.849 176.000 0.166 0.000 1.024 136 Q CA -0.892 55.087 55.803 0.293 0.000 0.768 136 Q CB 2.012 30.829 28.738 0.131 0.000 1.250 136 Q HN 0.295 nan 8.270 nan 0.000 0.447 137 E N 2.248 122.414 120.200 -0.057 0.000 2.892 137 E HA -0.167 4.182 4.350 -0.002 0.000 0.273 137 E C -0.754 175.695 176.600 -0.251 0.000 0.921 137 E CA 0.817 56.861 56.400 -0.592 0.000 0.968 137 E CB 0.587 30.048 29.700 -0.398 0.000 0.941 137 E HN 0.396 nan 8.360 nan 0.000 0.492 138 E N 4.316 124.372 120.200 -0.240 0.000 2.081 138 E HA 0.090 4.439 4.350 -0.002 0.000 0.276 138 E C 0.025 176.583 176.600 -0.069 0.000 0.950 138 E CA -0.551 55.807 56.400 -0.069 0.000 0.776 138 E CB 1.434 31.147 29.700 0.021 0.000 1.094 138 E HN 0.451 nan 8.360 nan 0.000 0.402 139 K N 0.992 121.361 120.400 -0.051 0.000 2.078 139 K HA 0.143 4.462 4.320 -0.002 0.000 0.203 139 K C 0.938 177.521 176.600 -0.028 0.000 1.043 139 K CA 0.379 56.642 56.287 -0.040 0.000 0.960 139 K CB -0.015 32.465 32.500 -0.033 0.000 0.761 139 K HN 0.439 nan 8.250 nan 0.000 0.448 140 A N -0.431 122.372 122.820 -0.028 0.000 2.272 140 A HA 0.508 4.827 4.320 -0.002 0.000 0.275 140 A C 1.178 178.734 177.584 -0.047 0.000 1.096 140 A CA 0.473 52.492 52.037 -0.031 0.000 0.822 140 A CB 0.031 19.015 19.000 -0.027 0.000 1.088 140 A HN 0.465 nan 8.150 nan 0.000 0.495 141 G N -1.419 107.347 108.800 -0.057 0.000 2.396 141 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.242 141 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.242 141 G C 0.797 175.642 174.900 -0.093 0.000 1.069 141 G CA 0.940 45.987 45.100 -0.088 0.000 0.633 141 G HN 2.337 nan 8.290 nan 0.000 0.517 142 V N -0.564 119.315 119.914 -0.058 0.000 2.673 142 V HA 0.604 4.723 4.120 -0.002 0.000 0.303 142 V C 0.430 176.525 176.094 0.000 0.000 1.046 142 V CA -0.090 62.205 62.300 -0.008 0.000 1.126 142 V CB 1.504 33.364 31.823 0.061 0.000 0.934 142 V HN 0.955 nan 8.190 nan 0.000 0.487 143 V N 4.070 123.995 119.914 0.018 0.000 2.711 143 V HA 0.537 4.656 4.120 -0.002 0.000 0.304 143 V C -0.091 176.027 176.094 0.039 0.000 1.097 143 V CA -0.004 62.304 62.300 0.014 0.000 0.906 143 V CB 1.729 33.544 31.823 -0.013 0.000 1.015 143 V HN 1.217 nan 8.190 nan 0.000 0.427 144 S N 2.211 117.934 115.700 0.039 0.000 2.593 144 S HA 0.441 4.910 4.470 -0.002 0.000 0.297 144 S C 0.941 175.566 174.600 0.041 0.000 1.112 144 S CA 0.306 58.535 58.200 0.048 0.000 1.043 144 S CB 1.983 65.212 63.200 0.049 0.000 1.054 144 S HN 0.888 nan 8.310 nan 0.000 0.516 145 T N 2.443 117.027 114.554 0.050 0.000 3.081 145 T HA 0.415 4.764 4.350 -0.002 0.000 0.255 145 T C 0.801 175.533 174.700 0.053 0.000 1.113 145 T CA 1.244 63.373 62.100 0.048 0.000 1.082 145 T CB -1.167 67.734 68.868 0.055 0.000 0.939 145 T HN 1.542 nan 8.240 nan 0.000 0.506 146 G N 0.886 109.723 108.800 0.062 0.000 2.707 146 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.686 146 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.686 146 G C -0.937 174.025 174.900 0.103 0.000 1.315 146 G CA -0.464 44.678 45.100 0.069 0.000 0.832 146 G HN 0.514 nan 8.290 nan 0.000 0.573 147 L N 0.787 122.082 121.223 0.120 0.000 2.361 147 L HA 0.618 4.957 4.340 -0.002 0.000 0.278 147 L C 0.397 177.377 176.870 0.183 0.000 1.113 147 L CA -0.545 54.408 54.840 0.189 0.000 0.849 147 L CB 0.499 42.668 42.059 0.183 0.000 1.155 147 L HN 0.495 nan 8.230 nan 0.000 0.452 148 I N 5.125 125.803 120.570 0.180 0.000 2.362 148 I HA 0.277 4.446 4.170 -0.002 0.000 0.289 148 I C -0.030 176.057 176.117 -0.050 0.000 0.994 148 I CA -0.336 61.003 61.300 0.066 0.000 1.158 148 I CB 1.312 39.330 38.000 0.029 0.000 1.315 148 I HN 0.670 nan 8.210 nan 0.000 0.451 149 Q N 5.681 125.361 119.800 -0.199 0.000 2.322 149 Q HA 0.254 4.593 4.340 -0.002 0.000 0.256 149 Q C 0.490 176.226 176.000 -0.439 0.000 0.960 149 Q CA -0.336 55.073 55.803 -0.657 0.000 0.934 149 Q CB 0.915 29.326 28.738 -0.545 0.000 1.200 149 Q HN 0.433 nan 8.270 nan 0.000 0.435 150 N N 3.037 121.460 118.700 -0.462 0.000 2.494 150 N HA 0.001 4.740 4.740 -0.002 0.000 0.182 150 N C 0.840 176.223 175.510 -0.212 0.000 1.076 150 N CA 0.976 53.871 53.050 -0.257 0.000 0.908 150 N CB 0.477 38.849 38.487 -0.192 0.000 0.967 150 N HN 0.918 nan 8.380 nan 0.000 0.449 151 G N 1.650 110.279 108.800 -0.284 0.000 2.176 151 G HA2 -0.247 3.713 3.960 -0.002 0.000 0.253 151 G HA3 -0.247 3.713 3.960 -0.002 0.000 0.253 151 G C -0.004 174.815 174.900 -0.135 0.000 0.979 151 G CA 0.500 45.476 45.100 -0.206 0.000 0.641 151 G HN 0.537 nan 8.290 nan 0.000 0.530 152 D N -1.653 118.687 120.400 -0.099 0.000 2.696 152 D HA 0.293 4.932 4.640 -0.002 0.000 0.269 152 D C 0.567 177.001 176.300 0.223 0.000 1.319 152 D CA -0.996 53.050 54.000 0.076 0.000 0.826 152 D CB -0.911 39.918 40.800 0.048 0.000 1.086 152 D HN 0.642 nan 8.370 nan 0.000 0.481 153 W N -0.264 120.982 121.300 -0.090 0.000 4.706 153 W HA -0.196 4.463 4.660 -0.001 0.000 0.366 153 W C -0.387 176.200 176.519 0.113 0.000 1.382 153 W CA 0.385 57.711 57.345 -0.032 0.000 0.832 153 W CB -2.526 26.809 29.460 -0.208 0.000 2.504 153 W HN 0.054 nan 8.180 nan 0.000 1.403 154 T N 0.037 114.628 114.554 0.063 0.000 2.916 154 T HA 0.710 5.059 4.350 -0.002 0.000 0.305 154 T C -0.804 173.689 174.700 -0.346 0.000 1.119 154 T CA -0.516 61.599 62.100 0.026 0.000 1.008 154 T CB 1.621 70.491 68.868 0.003 0.000 1.129 154 T HN -0.163 nan 8.240 nan 0.000 0.480 155 F N 1.674 121.332 119.950 -0.486 0.000 2.611 155 F HA 0.698 5.224 4.527 -0.001 0.000 0.324 155 F C 0.094 175.423 175.800 -0.785 0.000 1.061 155 F CA -0.785 56.782 58.000 -0.720 0.000 0.954 155 F CB 2.106 40.457 39.000 -1.082 0.000 1.301 155 F HN 0.511 nan 8.300 nan 0.000 0.482 156 Q N -0.227 119.490 119.800 -0.140 0.000 2.482 156 Q HA 0.776 5.115 4.340 -0.002 0.000 0.286 156 Q C -1.624 174.526 176.000 0.249 0.000 1.007 156 Q CA -0.973 54.907 55.803 0.128 0.000 0.801 156 Q CB 2.778 31.561 28.738 0.076 0.000 1.455 156 Q HN 0.653 nan 8.270 nan 0.000 0.398 157 T N 0.656 115.385 114.554 0.291 0.000 2.886 157 T HA 0.520 4.869 4.350 -0.002 0.000 0.330 157 T C -1.996 172.787 174.700 0.139 0.000 1.488 157 T CA -0.585 61.638 62.100 0.206 0.000 1.054 157 T CB 1.287 70.297 68.868 0.237 0.000 1.348 157 T HN 0.575 nan 8.240 nan 0.000 0.489 158 L N 3.381 124.663 121.223 0.098 0.000 2.356 158 L HA 0.777 5.116 4.340 -0.002 0.000 0.277 158 L C -0.835 176.074 176.870 0.065 0.000 0.996 158 L CA -1.120 53.762 54.840 0.069 0.000 0.822 158 L CB 2.168 44.265 42.059 0.064 0.000 1.256 158 L HN 0.384 nan 8.230 nan 0.000 0.413 159 V N 3.936 123.895 119.914 0.074 0.000 2.376 159 V HA 0.404 4.523 4.120 -0.002 0.000 0.287 159 V C 0.123 176.383 176.094 0.277 0.000 1.015 159 V CA -0.402 61.979 62.300 0.134 0.000 0.834 159 V CB 1.584 33.463 31.823 0.094 0.000 1.001 159 V HN 0.677 nan 8.190 nan 0.000 0.428 160 M N 4.871 124.569 119.600 0.162 0.000 2.283 160 M HA 0.636 5.115 4.480 -0.002 0.000 0.314 160 M C -0.696 175.550 176.300 -0.090 0.000 1.153 160 M CA -0.337 54.995 55.300 0.053 0.000 1.084 160 M CB 1.282 33.852 32.600 -0.050 0.000 1.468 160 M HN 0.505 nan 8.290 nan 0.000 0.474 161 L N 1.382 122.345 121.223 -0.434 0.000 2.620 161 L HA 0.446 4.785 4.340 -0.002 0.000 0.261 161 L C -1.107 175.413 176.870 -0.582 0.000 0.978 161 L CA -0.343 54.075 54.840 -0.703 0.000 0.897 161 L CB 1.202 42.270 42.059 -1.652 0.000 1.207 161 L HN 0.656 nan 8.230 nan 0.000 0.425 162 E N 2.400 122.386 120.200 -0.356 0.000 2.376 162 E HA 0.575 4.925 4.350 -0.002 0.000 0.266 162 E C -0.435 175.992 176.600 -0.288 0.000 1.009 162 E CA 0.502 56.741 56.400 -0.269 0.000 0.902 162 E CB 0.742 30.342 29.700 -0.166 0.000 0.972 162 E HN 0.674 nan 8.360 nan 0.000 0.439 163 T N -0.022 114.359 114.554 -0.288 0.000 2.868 163 T HA 0.545 4.894 4.350 -0.002 0.000 0.306 163 T C -0.951 173.627 174.700 -0.204 0.000 1.224 163 T CA -0.986 60.934 62.100 -0.300 0.000 1.012 163 T CB 1.168 69.618 68.868 -0.698 0.000 1.221 163 T HN 0.101 nan 8.240 nan 0.000 0.499 164 V N 2.831 122.648 119.914 -0.162 0.000 2.250 164 V HA 0.418 4.537 4.120 -0.002 0.000 0.268 164 V C -2.115 173.957 176.094 -0.037 0.000 1.043 164 V CA -1.618 60.551 62.300 -0.219 0.000 0.814 164 V CB 0.239 31.891 31.823 -0.286 0.000 1.072 164 V HN 0.843 nan 8.190 nan 0.000 0.451 165 P HA 0.307 nan 4.420 nan 0.000 0.268 165 P C -0.560 176.812 177.300 0.120 0.000 1.204 165 P CA -0.155 63.044 63.100 0.165 0.000 0.768 165 P CB 1.087 32.895 31.700 0.181 0.000 0.842 166 R N 1.173 121.759 120.500 0.144 0.000 2.561 166 R HA 0.336 4.675 4.340 -0.002 0.000 0.297 166 R C -0.014 176.329 176.300 0.072 0.000 0.969 166 R CA -0.844 55.302 56.100 0.077 0.000 0.879 166 R CB 1.691 32.019 30.300 0.047 0.000 1.178 166 R HN 0.473 nan 8.270 nan 0.000 0.445 167 S N 1.166 116.896 115.700 0.050 0.000 2.702 167 S HA 0.084 4.553 4.470 -0.002 0.000 0.314 167 S C 1.317 175.927 174.600 0.015 0.000 1.244 167 S CA 1.695 59.914 58.200 0.032 0.000 1.058 167 S CB -0.034 63.177 63.200 0.018 0.000 0.783 167 S HN 0.897 nan 8.310 nan 0.000 0.503 168 G N 3.687 112.489 108.800 0.004 0.000 2.254 168 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.225 168 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.225 168 G C -0.122 174.760 174.900 -0.031 0.000 1.003 168 G CA 0.146 45.237 45.100 -0.016 0.000 0.622 168 G HN 0.739 nan 8.290 nan 0.000 0.507 169 E N -0.017 120.166 120.200 -0.027 0.000 2.404 169 E HA 0.433 4.782 4.350 -0.002 0.000 0.261 169 E C -0.299 176.224 176.600 -0.129 0.000 1.074 169 E CA 0.130 56.456 56.400 -0.123 0.000 0.917 169 E CB 1.751 31.342 29.700 -0.181 0.000 0.965 169 E HN 0.158 nan 8.360 nan 0.000 0.433 170 V N 3.746 123.533 119.914 -0.212 0.000 2.357 170 V HA 0.138 4.257 4.120 -0.002 0.000 0.281 170 V C -1.298 174.754 176.094 -0.070 0.000 1.015 170 V CA -0.696 61.561 62.300 -0.070 0.000 0.827 170 V CB 0.055 31.866 31.823 -0.020 0.000 1.018 170 V HN 0.538 nan 8.190 nan 0.000 0.432 171 Y N 2.347 122.828 120.300 0.301 0.000 2.425 171 Y HA 0.477 5.026 4.550 -0.002 0.000 0.347 171 Y C 1.064 177.296 175.900 0.554 0.000 0.976 171 Y CA -0.189 58.157 58.100 0.409 0.000 1.190 171 Y CB 1.248 39.909 38.460 0.335 0.000 1.136 171 Y HN 0.484 nan 8.280 nan 0.000 0.517 172 T N 3.243 118.165 114.554 0.613 0.000 2.794 172 T HA 0.245 4.594 4.350 -0.002 0.000 0.280 172 T C -0.748 174.090 174.700 0.231 0.000 0.987 172 T CA -0.569 61.760 62.100 0.381 0.000 0.993 172 T CB 0.807 69.783 68.868 0.180 0.000 0.939 172 T HN 0.742 nan 8.240 nan 0.000 0.449 173 c N 4.795 123.263 118.600 -0.221 0.000 2.285 173 c HA 0.571 5.140 4.570 -0.002 0.000 0.335 173 c C 0.106 174.026 174.090 -0.284 0.000 1.267 173 c CA -0.429 55.478 56.329 -0.705 0.000 1.762 173 c CB -0.467 41.422 42.510 -1.035 0.000 2.365 173 c HN 0.952 nan 8.230 nan 0.000 0.527 174 Q N 4.350 124.055 119.800 -0.158 0.000 2.312 174 Q HA 0.732 5.071 4.340 -0.002 0.000 0.263 174 Q C -1.619 174.317 176.000 -0.106 0.000 0.995 174 Q CA -0.494 55.257 55.803 -0.086 0.000 0.853 174 Q CB 1.746 30.485 28.738 0.002 0.000 1.300 174 Q HN 0.692 nan 8.270 nan 0.000 0.448 175 V N 3.807 123.653 119.914 -0.113 0.000 2.525 175 V HA 0.366 4.485 4.120 -0.002 0.000 0.299 175 V C -0.888 175.155 176.094 -0.085 0.000 1.034 175 V CA -0.739 61.486 62.300 -0.125 0.000 0.863 175 V CB 1.736 33.454 31.823 -0.174 0.000 0.999 175 V HN 0.821 nan 8.190 nan 0.000 0.423 176 E N 4.140 124.301 120.200 -0.066 0.000 2.166 176 E HA 0.561 4.910 4.350 -0.002 0.000 0.275 176 E C -1.100 175.493 176.600 -0.010 0.000 0.941 176 E CA -0.570 55.808 56.400 -0.036 0.000 0.784 176 E CB 2.268 31.948 29.700 -0.033 0.000 1.115 176 E HN 0.722 nan 8.360 nan 0.000 0.399 177 H N 2.893 121.894 119.070 -0.116 0.000 3.046 177 H HA 0.166 4.722 4.556 -0.001 0.000 0.363 177 H C -2.344 172.945 175.328 -0.065 0.000 1.203 177 H CA -1.896 54.079 56.048 -0.122 0.000 1.169 177 H CB 2.436 32.094 29.762 -0.173 0.000 1.851 177 H HN 0.175 nan 8.280 nan 0.000 0.546 178 P HA -0.159 nan 4.420 nan 0.000 0.221 178 P C 1.347 178.608 177.300 -0.065 0.000 1.145 178 P CA 1.809 64.749 63.100 -0.268 0.000 0.795 178 P CB 0.177 31.677 31.700 -0.334 0.000 0.775 179 S N -1.577 114.202 115.700 0.132 0.000 2.447 179 S HA -0.013 4.456 4.470 -0.002 0.000 0.233 179 S C 0.857 175.533 174.600 0.126 0.000 1.006 179 S CA 0.643 58.982 58.200 0.231 0.000 0.957 179 S CB -1.245 62.190 63.200 0.391 0.000 0.773 179 S HN 0.103 nan 8.310 nan 0.000 0.507 180 V N -1.293 118.679 119.914 0.096 0.000 2.876 180 V HA 0.687 4.806 4.120 -0.002 0.000 0.312 180 V C 1.093 177.197 176.094 0.017 0.000 1.085 180 V CA -0.320 62.008 62.300 0.047 0.000 0.945 180 V CB 1.228 33.073 31.823 0.037 0.000 1.017 180 V HN 0.287 nan 8.190 nan 0.000 0.428 181 T N 0.274 114.832 114.554 0.007 0.000 2.770 181 T HA 0.045 4.394 4.350 -0.002 0.000 0.258 181 T C 0.978 175.672 174.700 -0.011 0.000 1.039 181 T CA 1.170 63.268 62.100 -0.004 0.000 1.143 181 T CB -0.485 68.381 68.868 -0.003 0.000 0.866 181 T HN 1.330 nan 8.240 nan 0.000 0.428 182 S N 2.966 118.659 115.700 -0.012 0.000 2.617 182 S HA 0.584 5.053 4.470 -0.002 0.000 0.283 182 S C -2.790 171.794 174.600 -0.027 0.000 1.189 182 S CA -1.705 56.482 58.200 -0.022 0.000 1.036 182 S CB 1.072 64.257 63.200 -0.024 0.000 1.014 182 S HN 0.339 nan 8.310 nan 0.000 0.522 183 P HA 0.199 nan 4.420 nan 0.000 0.271 183 P C -0.851 176.415 177.300 -0.057 0.000 1.216 183 P CA -0.344 62.726 63.100 -0.050 0.000 0.771 183 P CB 0.396 32.056 31.700 -0.066 0.000 0.864 184 L N 3.106 124.293 121.223 -0.059 0.000 2.331 184 L HA 0.349 4.688 4.340 -0.002 0.000 0.278 184 L C 1.065 177.888 176.870 -0.079 0.000 1.106 184 L CA 0.060 54.864 54.840 -0.060 0.000 0.824 184 L CB 0.697 42.719 42.059 -0.061 0.000 1.142 184 L HN 0.486 nan 8.230 nan 0.000 0.443 185 T N 0.223 114.737 114.554 -0.067 0.000 2.848 185 T HA 0.693 5.043 4.350 -0.002 0.000 0.285 185 T C -0.628 174.049 174.700 -0.038 0.000 0.995 185 T CA -0.748 61.309 62.100 -0.072 0.000 0.970 185 T CB 1.820 70.640 68.868 -0.080 0.000 0.976 185 T HN 0.159 nan 8.240 nan 0.000 0.441 186 V N 3.038 122.932 119.914 -0.035 0.000 2.483 186 V HA 0.458 4.577 4.120 -0.002 0.000 0.297 186 V C -0.287 175.861 176.094 0.090 0.000 1.027 186 V CA -0.817 61.497 62.300 0.023 0.000 0.855 186 V CB 1.566 33.401 31.823 0.019 0.000 0.995 186 V HN 0.979 nan 8.190 nan 0.000 0.424 187 E N 4.059 124.339 120.200 0.134 0.000 2.214 187 E HA 0.338 4.687 4.350 -0.002 0.000 0.274 187 E C -1.185 175.605 176.600 0.318 0.000 0.977 187 E CA -0.598 55.933 56.400 0.219 0.000 0.827 187 E CB 2.454 32.231 29.700 0.129 0.000 1.130 187 E HN 0.721 nan 8.360 nan 0.000 0.394 188 W N 3.963 125.417 121.300 0.256 0.000 2.417 188 W HA 0.285 4.944 4.660 -0.002 0.000 0.315 188 W C -1.075 175.578 176.519 0.224 0.000 1.045 188 W CA -0.779 56.714 57.345 0.247 0.000 1.221 188 W CB 1.105 30.748 29.460 0.305 0.000 1.309 188 W HN 0.385 nan 8.180 nan 0.000 0.453 189 R N 4.742 124.916 120.500 -0.544 0.000 2.215 189 R HA 0.435 4.774 4.340 -0.002 0.000 0.336 189 R C 0.430 176.464 176.300 -0.443 0.000 0.996 189 R CA -0.217 55.676 56.100 -0.345 0.000 0.847 189 R CB 0.995 31.137 30.300 -0.264 0.000 1.127 189 R HN 0.522 nan 8.270 nan 0.000 0.465 190 A N 0.000 122.794 122.820 -0.043 0.000 2.254 190 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 190 A CA 0.000 52.117 52.037 0.132 0.000 0.836 190 A CB 0.000 19.201 19.000 0.335 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486