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 1ow2_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVAGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.554 176.600 -0.076 0.000 1.382 4 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 4 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 5 H N 0.550 119.592 119.070 -0.047 0.000 2.907 5 H HA 0.775 5.315 4.556 -0.026 0.000 0.361 5 H C -0.542 174.719 175.328 -0.111 0.000 1.194 5 H CA -0.890 55.112 56.048 -0.077 0.000 1.152 5 H CB 1.710 31.440 29.762 -0.053 0.000 1.867 5 H HN 0.235 nan 8.280 nan 0.000 0.561 6 V N -0.435 119.482 119.914 0.005 0.000 2.769 6 V HA 0.544 4.655 4.120 -0.016 0.000 0.312 6 V C -0.077 176.055 176.094 0.064 0.000 1.058 6 V CA -1.088 61.159 62.300 -0.088 0.000 0.952 6 V CB 1.446 32.895 31.823 -0.623 0.000 1.019 6 V HN 0.663 nan 8.190 nan 0.000 0.445 7 I N 4.012 124.671 120.570 0.149 0.000 2.312 7 I HA 0.359 4.519 4.170 -0.016 0.000 0.290 7 I C -0.075 176.106 176.117 0.106 0.000 1.008 7 I CA -0.377 60.989 61.300 0.111 0.000 1.226 7 I CB 1.298 39.378 38.000 0.133 0.000 1.371 7 I HN 0.501 nan 8.210 nan 0.000 0.468 8 L N 7.190 128.439 121.223 0.043 0.000 2.410 8 L HA 0.291 4.622 4.340 -0.016 0.000 0.273 8 L C -0.228 176.666 176.870 0.041 0.000 1.152 8 L CA 0.007 54.876 54.840 0.048 0.000 0.855 8 L CB 0.352 42.414 42.059 0.004 0.000 1.129 8 L HN 0.439 nan 8.230 nan 0.000 0.463 9 L N 3.687 124.936 121.223 0.043 0.000 2.334 9 L HA 0.430 4.761 4.340 -0.016 0.000 0.273 9 L C 0.283 177.157 176.870 0.007 0.000 1.013 9 L CA -0.617 54.236 54.840 0.023 0.000 0.816 9 L CB 1.766 43.836 42.059 0.018 0.000 1.278 9 L HN 0.735 nan 8.230 nan 0.000 0.431 10 N N 1.183 119.885 118.700 0.003 0.000 2.431 10 N HA 0.328 5.058 4.740 -0.016 0.000 0.289 10 N C 1.005 176.512 175.510 -0.005 0.000 1.277 10 N CA -0.168 52.881 53.050 -0.001 0.000 0.972 10 N CB 0.931 39.418 38.487 -0.001 0.000 1.143 10 N HN 0.612 nan 8.380 nan 0.000 0.578 11 A N -0.300 122.517 122.820 -0.005 0.000 1.869 11 A HA -0.205 4.106 4.320 -0.016 0.000 0.218 11 A C 1.398 178.979 177.584 -0.005 0.000 1.203 11 A CA 1.342 53.375 52.037 -0.006 0.000 0.638 11 A CB -0.793 18.206 19.000 -0.002 0.000 0.831 11 A HN 0.750 nan 8.150 nan 0.000 0.450 12 Q N -1.725 118.075 119.800 -0.001 0.000 2.407 12 Q HA 0.335 4.665 4.340 -0.016 0.000 0.214 12 Q C 0.721 176.722 176.000 0.001 0.000 1.043 12 Q CA 0.358 56.161 55.803 0.001 0.000 0.983 12 Q CB 0.481 29.222 28.738 0.005 0.000 1.211 12 Q HN 0.399 nan 8.270 nan 0.000 0.564 13 G N 0.331 109.134 108.800 0.004 0.000 3.452 13 G HA2 0.236 4.187 3.960 -0.016 0.000 0.258 13 G HA3 0.236 4.187 3.960 -0.016 0.000 0.258 13 G C -0.109 174.801 174.900 0.016 0.000 1.305 13 G CA -0.182 44.923 45.100 0.008 0.000 1.514 13 G HN 0.195 nan 8.290 nan 0.000 0.593 14 V N 1.626 121.547 119.914 0.012 0.000 2.432 14 V HA 0.179 4.289 4.120 -0.016 0.000 0.271 14 V C -1.794 174.308 176.094 0.014 0.000 1.046 14 V CA -1.750 60.558 62.300 0.014 0.000 0.945 14 V CB 1.528 33.357 31.823 0.009 0.000 0.992 14 V HN 0.167 nan 8.190 nan 0.000 0.471 15 P HA 0.097 nan 4.420 nan 0.000 0.266 15 P C 0.677 177.978 177.300 0.003 0.000 1.195 15 P CA 0.301 63.411 63.100 0.016 0.000 0.768 15 P CB 0.488 32.199 31.700 0.018 0.000 0.838 16 T N -0.910 113.642 114.554 -0.004 0.000 3.016 16 T HA 0.538 4.879 4.350 -0.016 0.000 0.271 16 T C 0.541 175.227 174.700 -0.024 0.000 0.968 16 T CA 0.234 62.327 62.100 -0.012 0.000 0.891 16 T CB -0.003 68.860 68.868 -0.009 0.000 1.149 16 T HN 0.596 nan 8.240 nan 0.000 0.524 17 G N 0.893 109.674 108.800 -0.033 0.000 2.323 17 G HA2 0.479 4.429 3.960 -0.016 0.000 0.291 17 G HA3 0.479 4.429 3.960 -0.016 0.000 0.291 17 G C -1.346 173.506 174.900 -0.079 0.000 1.278 17 G CA -0.106 44.960 45.100 -0.057 0.000 0.860 17 G HN 0.827 nan 8.290 nan 0.000 0.504 18 T N -1.875 112.614 114.554 -0.108 0.000 2.883 18 T HA 0.792 5.133 4.350 -0.016 0.000 0.301 18 T C -0.866 173.779 174.700 -0.091 0.000 1.158 18 T CA -0.793 61.228 62.100 -0.132 0.000 1.007 18 T CB 1.954 70.638 68.868 -0.308 0.000 1.186 18 T HN 0.821 nan 8.240 nan 0.000 0.499 19 L N 0.731 121.910 121.223 -0.074 0.000 2.388 19 L HA 0.576 4.907 4.340 -0.016 0.000 0.264 19 L C 0.161 177.014 176.870 -0.028 0.000 0.998 19 L CA -1.220 53.580 54.840 -0.067 0.000 0.817 19 L CB 2.002 43.994 42.059 -0.112 0.000 1.338 19 L HN 0.720 nan 8.230 nan 0.000 0.414 20 E N 2.279 122.475 120.200 -0.007 0.000 2.452 20 E HA -0.093 4.248 4.350 -0.016 0.000 0.261 20 E C 0.547 177.136 176.600 -0.017 0.000 0.987 20 E CA 0.313 56.725 56.400 0.019 0.000 0.926 20 E CB 1.091 30.809 29.700 0.031 0.000 0.934 20 E HN 0.591 nan 8.360 nan 0.000 0.452 21 K N 3.997 124.383 120.400 -0.023 0.000 2.063 21 K HA -0.234 4.076 4.320 -0.016 0.000 0.208 21 K C 1.740 178.349 176.600 0.015 0.000 1.048 21 K CA 1.332 57.574 56.287 -0.075 0.000 0.928 21 K CB -0.195 32.246 32.500 -0.098 0.000 0.713 21 K HN 0.561 nan 8.250 nan 0.000 0.442 22 Y N 0.271 120.558 120.300 -0.022 0.000 2.200 22 Y HA -0.108 4.426 4.550 -0.028 0.000 0.290 22 Y C 2.065 177.967 175.900 0.005 0.000 1.137 22 Y CA 1.578 59.681 58.100 0.004 0.000 1.163 22 Y CB -0.140 38.316 38.460 -0.007 0.000 0.988 22 Y HN 0.183 nan 8.280 nan 0.000 0.518 23 A N -0.592 122.309 122.820 0.134 0.000 2.172 23 A HA 0.028 4.339 4.320 -0.016 0.000 0.216 23 A C 2.129 179.688 177.584 -0.042 0.000 1.154 23 A CA 1.283 53.352 52.037 0.054 0.000 0.701 23 A CB -0.992 18.028 19.000 0.032 0.000 0.789 23 A HN 0.468 nan 8.150 nan 0.000 0.465 24 A N -1.246 121.504 122.820 -0.116 0.000 2.081 24 A HA 0.174 4.484 4.320 -0.016 0.000 0.214 24 A C 0.559 177.899 177.584 -0.406 0.000 1.158 24 A CA 0.282 52.143 52.037 -0.294 0.000 0.724 24 A CB -0.243 18.466 19.000 -0.484 0.000 0.826 24 A HN 0.569 nan 8.150 nan 0.000 0.463 25 H N 0.299 119.273 119.070 -0.160 0.000 2.661 25 H HA 0.479 5.024 4.556 -0.018 0.000 0.290 25 H C 0.356 175.620 175.328 -0.107 0.000 1.082 25 H CA 0.482 56.460 56.048 -0.117 0.000 1.234 25 H CB 0.983 30.656 29.762 -0.148 0.000 1.387 25 H HN 0.368 nan 8.280 nan 0.000 0.476 26 T N -1.270 113.283 114.554 -0.001 0.000 2.693 26 T HA 0.574 4.914 4.350 -0.016 0.000 0.278 26 T C 1.370 176.059 174.700 -0.017 0.000 0.994 26 T CA -0.381 61.709 62.100 -0.016 0.000 1.033 26 T CB 1.017 69.871 68.868 -0.023 0.000 1.342 26 T HN 0.343 nan 8.240 nan 0.000 0.538 27 A N -0.240 122.566 122.820 -0.024 0.000 2.121 27 A HA 0.135 4.446 4.320 -0.016 0.000 0.218 27 A C 1.040 178.614 177.584 -0.017 0.000 1.154 27 A CA 1.160 53.181 52.037 -0.026 0.000 0.679 27 A CB -0.674 18.311 19.000 -0.025 0.000 0.795 27 A HN 0.758 nan 8.150 nan 0.000 0.458 28 D N -0.134 120.256 120.400 -0.017 0.000 2.788 28 D HA 0.146 4.777 4.640 -0.016 0.000 0.289 28 D C -0.430 175.857 176.300 -0.021 0.000 1.340 28 D CA 0.056 54.046 54.000 -0.016 0.000 0.831 28 D CB 0.051 40.841 40.800 -0.017 0.000 1.103 28 D HN 0.081 nan 8.370 nan 0.000 0.476 29 T N 1.287 115.830 114.554 -0.019 0.000 2.866 29 T HA 0.033 4.374 4.350 -0.016 0.000 0.293 29 T C 0.958 175.650 174.700 -0.013 0.000 1.005 29 T CA 0.313 62.395 62.100 -0.031 0.000 1.162 29 T CB 0.865 69.737 68.868 0.005 0.000 0.968 29 T HN -0.014 nan 8.240 nan 0.000 0.530 30 R N 1.496 121.989 120.500 -0.011 0.000 2.528 30 R HA 0.439 4.770 4.340 -0.016 0.000 0.271 30 R C 0.077 176.406 176.300 0.049 0.000 1.056 30 R CA -1.061 55.043 56.100 0.006 0.000 1.117 30 R CB 0.509 30.804 30.300 -0.009 0.000 1.085 30 R HN 0.463 nan 8.270 nan 0.000 0.530 31 L N 3.872 125.093 121.223 -0.002 0.000 2.540 31 L HA -0.001 4.330 4.340 -0.016 0.000 0.276 31 L C -0.162 176.717 176.870 0.016 0.000 1.212 31 L CA 1.119 55.927 54.840 -0.054 0.000 0.893 31 L CB -0.065 41.962 42.059 -0.054 0.000 1.138 31 L HN 0.667 nan 8.230 nan 0.000 0.491 32 H N 2.954 122.006 119.070 -0.030 0.000 2.960 32 H HA 0.356 4.912 4.556 -0.001 0.000 0.323 32 H C -1.414 173.939 175.328 0.042 0.000 1.326 32 H CA -1.335 54.714 56.048 0.002 0.000 1.124 32 H CB 0.733 30.486 29.762 -0.014 0.000 1.853 32 H HN 0.551 nan 8.280 nan 0.000 0.536 33 L N 1.041 122.411 121.223 0.246 0.000 2.417 33 L HA 0.597 4.927 4.340 -0.016 0.000 0.268 33 L C -0.038 177.000 176.870 0.279 0.000 1.158 33 L CA 0.673 55.627 54.840 0.190 0.000 0.819 33 L CB 0.487 42.662 42.059 0.195 0.000 1.112 33 L HN 0.953 nan 8.230 nan 0.000 0.458 34 A N 3.350 126.254 122.820 0.141 0.000 2.557 34 A HA 0.814 5.125 4.320 -0.016 0.000 0.292 34 A C -1.477 176.213 177.584 0.176 0.000 1.139 34 A CA -0.337 51.731 52.037 0.051 0.000 0.665 34 A CB 1.039 19.941 19.000 -0.164 0.000 1.285 34 A HN 0.763 nan 8.150 nan 0.000 0.433 35 F N -1.339 118.605 119.950 -0.010 0.000 2.662 35 F HA 0.889 5.402 4.527 -0.022 0.000 0.312 35 F C -0.494 175.351 175.800 0.076 0.000 1.113 35 F CA -0.535 57.540 58.000 0.125 0.000 0.951 35 F CB 1.543 40.664 39.000 0.202 0.000 1.344 35 F HN 0.842 nan 8.300 nan 0.000 0.462 36 S N 1.237 117.120 115.700 0.306 0.000 2.548 36 S HA 0.734 5.194 4.470 -0.016 0.000 0.276 36 S C -1.592 173.281 174.600 0.454 0.000 1.129 36 S CA -0.305 58.007 58.200 0.186 0.000 0.931 36 S CB 1.722 65.021 63.200 0.165 0.000 1.068 36 S HN 1.046 nan 8.310 nan 0.000 0.480 37 S N 2.518 118.420 115.700 0.338 0.000 2.570 37 S HA 0.792 5.253 4.470 -0.016 0.000 0.286 37 S C -2.149 172.580 174.600 0.216 0.000 1.099 37 S CA -0.551 57.889 58.200 0.399 0.000 0.913 37 S CB 0.668 64.087 63.200 0.364 0.000 1.085 37 S HN 0.675 nan 8.310 nan 0.000 0.480 38 W N 3.843 125.174 121.300 0.052 0.000 2.411 38 W HA 0.588 5.238 4.660 -0.016 0.000 0.317 38 W C -0.961 175.543 176.519 -0.025 0.000 1.030 38 W CA -0.570 56.751 57.345 -0.041 0.000 1.239 38 W CB 0.767 30.207 29.460 -0.033 0.000 1.304 38 W HN 0.370 nan 8.180 nan 0.000 0.437 39 L N 4.224 125.470 121.223 0.038 0.000 2.307 39 L HA 0.624 4.955 4.340 -0.016 0.000 0.284 39 L C -0.623 176.308 176.870 0.101 0.000 1.023 39 L CA -0.844 54.090 54.840 0.157 0.000 0.810 39 L CB 0.660 42.791 42.059 0.121 0.000 1.231 39 L HN 0.139 nan 8.230 nan 0.000 0.423 40 F N 0.755 120.926 119.950 0.368 0.000 2.556 40 F HA 0.444 4.962 4.527 -0.016 0.000 0.327 40 F C 0.412 176.464 175.800 0.420 0.000 1.059 40 F CA -1.044 57.226 58.000 0.451 0.000 0.953 40 F CB 1.267 40.500 39.000 0.388 0.000 1.227 40 F HN 0.511 nan 8.300 nan 0.000 0.478 41 N N 0.585 119.564 118.700 0.466 0.000 2.448 41 N HA 0.464 5.195 4.740 -0.016 0.000 0.274 41 N C 0.680 176.252 175.510 0.103 0.000 1.239 41 N CA -0.190 52.911 53.050 0.085 0.000 0.982 41 N CB 0.039 38.245 38.487 -0.469 0.000 1.199 41 N HN 0.618 nan 8.380 nan 0.000 0.576 42 A N -0.348 122.479 122.820 0.012 0.000 1.948 42 A HA -0.180 4.130 4.320 -0.016 0.000 0.220 42 A C 1.835 179.420 177.584 0.002 0.000 1.177 42 A CA 1.333 53.376 52.037 0.009 0.000 0.636 42 A CB -0.656 18.333 19.000 -0.019 0.000 0.815 42 A HN 0.564 nan 8.150 nan 0.000 0.449 43 K N -1.488 118.897 120.400 -0.025 0.000 2.439 43 K HA 0.026 4.336 4.320 -0.016 0.000 0.197 43 K C 1.238 177.869 176.600 0.053 0.000 1.041 43 K CA 0.859 57.141 56.287 -0.009 0.000 0.970 43 K CB -0.399 32.073 32.500 -0.046 0.000 0.773 43 K HN 0.880 nan 8.250 nan 0.000 0.479 44 G N 1.410 110.285 108.800 0.125 0.000 2.141 44 G HA2 -0.261 3.689 3.960 -0.016 0.000 0.231 44 G HA3 -0.261 3.689 3.960 -0.016 0.000 0.231 44 G C -0.214 174.924 174.900 0.396 0.000 0.984 44 G CA -0.029 45.214 45.100 0.238 0.000 0.660 44 G HN 0.389 nan 8.290 nan 0.000 0.525 45 Q N -0.491 119.506 119.800 0.327 0.000 2.352 45 Q HA 0.544 4.875 4.340 -0.016 0.000 0.260 45 Q C 0.365 176.675 176.000 0.517 0.000 0.976 45 Q CA -0.599 55.440 55.803 0.394 0.000 0.881 45 Q CB 1.481 30.433 28.738 0.357 0.000 1.235 45 Q HN 0.380 nan 8.270 nan 0.000 0.419 46 L N 3.337 124.717 121.223 0.262 0.000 2.367 46 L HA 0.235 4.565 4.340 -0.016 0.000 0.275 46 L C -1.148 175.677 176.870 -0.075 0.000 1.129 46 L CA -0.159 54.584 54.840 -0.162 0.000 0.839 46 L CB 0.608 42.524 42.059 -0.238 0.000 1.133 46 L HN 0.531 nan 8.230 nan 0.000 0.453 47 L N 6.559 127.562 121.223 -0.366 0.000 2.260 47 L HA 0.512 4.843 4.340 -0.016 0.000 0.289 47 L C -0.816 175.802 176.870 -0.419 0.000 1.057 47 L CA 0.144 54.555 54.840 -0.716 0.000 0.811 47 L CB 1.026 42.422 42.059 -1.104 0.000 1.184 47 L HN 0.443 nan 8.230 nan 0.000 0.429 48 V N 4.064 123.826 119.914 -0.253 0.000 2.547 48 V HA 0.688 4.799 4.120 -0.016 0.000 0.299 48 V C 0.265 176.420 176.094 0.102 0.000 1.040 48 V CA -0.231 62.020 62.300 -0.082 0.000 0.913 48 V CB 1.988 33.816 31.823 0.009 0.000 0.992 48 V HN 0.913 nan 8.190 nan 0.000 0.449 49 T N 2.022 116.628 114.554 0.087 0.000 2.924 49 T HA 0.697 5.037 4.350 -0.016 0.000 0.291 49 T C -0.611 174.030 174.700 -0.097 0.000 1.045 49 T CA -0.921 61.199 62.100 0.034 0.000 1.015 49 T CB 1.993 70.818 68.868 -0.072 0.000 1.103 49 T HN 0.628 nan 8.240 nan 0.000 0.496 50 R N 1.038 121.269 120.500 -0.447 0.000 2.343 50 R HA 0.440 4.771 4.340 -0.016 0.000 0.320 50 R C -0.169 175.917 176.300 -0.357 0.000 0.956 50 R CA -0.752 54.901 56.100 -0.745 0.000 0.836 50 R CB 0.838 30.193 30.300 -1.574 0.000 1.151 50 R HN 0.659 nan 8.270 nan 0.000 0.450 51 R N 2.390 122.769 120.500 -0.202 0.000 2.623 51 R HA 0.128 4.458 4.340 -0.016 0.000 0.271 51 R C 0.177 176.427 176.300 -0.084 0.000 1.043 51 R CA 0.180 56.238 56.100 -0.070 0.000 1.083 51 R CB 0.697 31.033 30.300 0.059 0.000 0.974 51 R HN 0.642 nan 8.270 nan 0.000 0.436 52 A N 2.990 125.782 122.820 -0.048 0.000 2.386 52 A HA 0.050 4.361 4.320 -0.016 0.000 0.246 52 A C 1.321 178.892 177.584 -0.023 0.000 1.089 52 A CA -0.301 51.710 52.037 -0.043 0.000 0.790 52 A CB 0.190 19.177 19.000 -0.020 0.000 1.042 52 A HN 0.854 nan 8.150 nan 0.000 0.497 53 L N 0.941 122.149 121.223 -0.024 0.000 2.456 53 L HA -0.116 4.215 4.340 -0.016 0.000 0.224 53 L C 2.158 179.033 176.870 0.009 0.000 1.148 53 L CA 1.441 56.275 54.840 -0.011 0.000 0.825 53 L CB -0.324 41.726 42.059 -0.014 0.000 0.937 53 L HN 0.894 nan 8.230 nan 0.000 0.450 54 S N -2.515 113.197 115.700 0.020 0.000 2.556 54 S HA 0.096 4.556 4.470 -0.016 0.000 0.216 54 S C 0.802 175.438 174.600 0.060 0.000 0.970 54 S CA -0.455 57.771 58.200 0.045 0.000 0.912 54 S CB 0.020 63.251 63.200 0.050 0.000 0.790 54 S HN 0.125 nan 8.310 nan 0.000 0.504 55 K N 2.042 122.468 120.400 0.043 0.000 2.485 55 K HA 0.078 4.388 4.320 -0.016 0.000 0.277 55 K C 0.870 177.474 176.600 0.005 0.000 0.990 55 K CA 0.012 56.321 56.287 0.035 0.000 0.994 55 K CB 0.690 33.222 32.500 0.054 0.000 0.906 55 K HN 0.273 nan 8.250 nan 0.000 0.488 56 K N 1.045 121.401 120.400 -0.074 0.000 2.228 56 K HA -0.028 4.282 4.320 -0.016 0.000 0.202 56 K C 0.107 176.648 176.600 -0.098 0.000 1.051 56 K CA 0.743 56.946 56.287 -0.139 0.000 0.960 56 K CB 0.332 32.598 32.500 -0.389 0.000 0.743 56 K HN 0.595 nan 8.250 nan 0.000 0.458 57 A N 0.220 123.023 122.820 -0.028 0.000 2.330 57 A HA 0.363 4.674 4.320 -0.016 0.000 0.313 57 A C -0.972 176.835 177.584 0.371 0.000 1.124 57 A CA -0.614 51.476 52.037 0.088 0.000 0.774 57 A CB 0.273 19.403 19.000 0.217 0.000 1.198 57 A HN 0.431 nan 8.150 nan 0.000 0.465 58 W N 1.186 122.577 121.300 0.153 0.000 6.486 58 W HA -0.124 4.524 4.660 -0.020 0.000 0.411 58 W C -2.228 174.344 176.519 0.090 0.000 1.595 58 W CA 0.408 57.849 57.345 0.162 0.000 1.075 58 W CB -1.997 27.661 29.460 0.330 0.000 2.798 58 W HN 0.536 nan 8.180 nan 0.000 1.534 59 P HA 0.191 nan 4.420 nan 0.000 0.269 59 P C 1.000 178.327 177.300 0.046 0.000 1.209 59 P CA 1.686 64.831 63.100 0.076 0.000 0.776 59 P CB 0.694 32.409 31.700 0.026 0.000 0.876 60 G N 0.962 109.754 108.800 -0.014 0.000 2.179 60 G HA2 -0.192 3.759 3.960 -0.016 0.000 0.257 60 G HA3 -0.192 3.759 3.960 -0.016 0.000 0.257 60 G C -0.067 174.759 174.900 -0.122 0.000 1.010 60 G CA -0.063 44.981 45.100 -0.093 0.000 0.736 60 G HN 0.528 nan 8.290 nan 0.000 0.513 61 V N -0.163 119.716 119.914 -0.058 0.000 2.472 61 V HA 0.604 4.715 4.120 -0.016 0.000 0.290 61 V C 0.525 176.536 176.094 -0.137 0.000 1.037 61 V CA -0.972 61.304 62.300 -0.041 0.000 0.908 61 V CB 1.162 33.041 31.823 0.094 0.000 0.985 61 V HN 0.321 nan 8.190 nan 0.000 0.454 62 W N 3.205 124.460 121.300 -0.075 0.000 2.253 62 W HA 0.508 5.159 4.660 -0.014 0.000 0.322 62 W C 0.768 177.265 176.519 -0.037 0.000 1.342 62 W CA 0.645 57.954 57.345 -0.060 0.000 1.218 62 W CB 0.880 30.269 29.460 -0.119 0.000 1.205 62 W HN 0.648 nan 8.180 nan 0.000 0.551 63 T N 1.631 116.306 114.554 0.202 0.000 2.645 63 T HA 0.291 4.631 4.350 -0.016 0.000 0.300 63 T C -0.421 174.197 174.700 -0.137 0.000 1.210 63 T CA -0.902 61.204 62.100 0.010 0.000 1.034 63 T CB 0.336 69.220 68.868 0.026 0.000 1.537 63 T HN 0.460 nan 8.240 nan 0.000 0.492 64 N N 0.284 118.767 118.700 -0.361 0.000 2.327 64 N HA 0.338 5.069 4.740 -0.016 0.000 0.257 64 N C 1.259 176.488 175.510 -0.467 0.000 1.281 64 N CA 0.024 52.614 53.050 -0.767 0.000 0.942 64 N CB 0.275 37.740 38.487 -1.703 0.000 1.199 64 N HN 0.361 nan 8.380 nan 0.000 0.532 65 S N -1.184 114.216 115.700 -0.501 0.000 2.359 65 S HA -0.106 4.354 4.470 -0.016 0.000 0.222 65 S C 0.680 175.174 174.600 -0.176 0.000 1.038 65 S CA 1.162 59.188 58.200 -0.290 0.000 1.051 65 S CB -0.328 62.727 63.200 -0.241 0.000 0.944 65 S HN 0.534 nan 8.310 nan 0.000 0.433 66 V N -0.554 119.280 119.914 -0.134 0.000 3.000 66 V HA 0.735 4.846 4.120 -0.016 0.000 0.300 66 V C -1.777 174.259 176.094 -0.097 0.000 1.251 66 V CA -0.217 62.049 62.300 -0.056 0.000 0.972 66 V CB 1.633 33.486 31.823 0.051 0.000 1.065 66 V HN 0.439 nan 8.190 nan 0.000 0.431 67 A N 3.702 126.354 122.820 -0.279 0.000 2.587 67 A HA 1.083 5.393 4.320 -0.016 0.000 0.293 67 A C -0.099 176.876 177.584 -1.015 0.000 1.087 67 A CA 0.049 51.663 52.037 -0.705 0.000 0.692 67 A CB 1.905 20.565 19.000 -0.566 0.000 1.291 67 A HN 2.273 nan 8.150 nan 0.000 0.407 68 G N -0.561 107.169 108.800 -1.783 0.000 2.500 68 G HA2 0.561 4.512 3.960 -0.016 0.000 0.299 68 G HA3 0.561 4.512 3.960 -0.016 0.000 0.299 68 G C -1.956 172.430 174.900 -0.856 0.000 1.242 68 G CA -0.621 43.868 45.100 -1.018 0.000 0.859 68 G HN 0.984 nan 8.290 nan 0.000 0.481 69 H N 0.697 119.796 119.070 0.047 0.000 2.860 69 H HA 0.508 5.062 4.556 -0.004 0.000 0.312 69 H C -2.520 172.937 175.328 0.215 0.000 0.995 69 H CA -1.441 54.705 56.048 0.164 0.000 1.311 69 H CB 1.655 31.478 29.762 0.102 0.000 1.478 69 H HN 0.218 nan 8.280 nan 0.000 0.508 70 P HA -0.059 nan 4.420 nan 0.000 0.265 70 P C -0.141 177.244 177.300 0.141 0.000 1.187 70 P CA 0.000 63.215 63.100 0.190 0.000 0.766 70 P CB 0.819 32.617 31.700 0.164 0.000 0.820 71 Q N 1.425 121.257 119.800 0.053 0.000 2.185 71 Q HA 0.298 4.628 4.340 -0.016 0.000 0.225 71 Q C -0.044 176.094 176.000 0.230 0.000 0.983 71 Q CA -1.064 54.769 55.803 0.051 0.000 0.950 71 Q CB 0.181 28.823 28.738 -0.159 0.000 1.176 71 Q HN 0.277 nan 8.270 nan 0.000 0.510 72 L N 1.202 122.709 121.223 0.474 0.000 2.640 72 L HA 0.005 4.336 4.340 -0.016 0.000 0.280 72 L C 1.434 178.372 176.870 0.114 0.000 1.229 72 L CA 2.093 57.057 54.840 0.207 0.000 0.919 72 L CB -1.062 41.057 42.059 0.100 0.000 1.168 72 L HN 0.975 nan 8.230 nan 0.000 0.496 73 G N 2.655 111.497 108.800 0.072 0.000 2.166 73 G HA2 -0.308 3.643 3.960 -0.016 0.000 0.260 73 G HA3 -0.308 3.643 3.960 -0.016 0.000 0.260 73 G C 0.395 175.315 174.900 0.034 0.000 0.986 73 G CA 0.545 45.672 45.100 0.044 0.000 0.683 73 G HN 0.682 nan 8.290 nan 0.000 0.527 74 E N 1.026 121.249 120.200 0.039 0.000 2.156 74 E HA 0.547 4.888 4.350 -0.016 0.000 0.279 74 E C 1.024 177.619 176.600 -0.008 0.000 0.965 74 E CA -0.035 56.369 56.400 0.006 0.000 0.789 74 E CB 0.711 30.409 29.700 -0.003 0.000 1.098 74 E HN 0.473 nan 8.360 nan 0.000 0.397 75 S N 3.161 118.842 115.700 -0.032 0.000 2.569 75 S HA -0.016 4.444 4.470 -0.016 0.000 0.274 75 S C 0.736 175.272 174.600 -0.107 0.000 1.353 75 S CA 0.214 58.387 58.200 -0.045 0.000 1.023 75 S CB 0.744 63.911 63.200 -0.056 0.000 0.876 75 S HN 0.722 nan 8.310 nan 0.000 0.540 76 N N 1.414 120.059 118.700 -0.092 0.000 2.084 76 N HA -0.120 4.611 4.740 -0.016 0.000 0.190 76 N C 1.565 176.726 175.510 -0.582 0.000 1.030 76 N CA 1.495 54.416 53.050 -0.215 0.000 0.849 76 N CB -0.254 38.281 38.487 0.079 0.000 1.012 76 N HN 0.720 nan 8.380 nan 0.000 0.423 77 E N 0.890 120.760 120.200 -0.549 0.000 2.130 77 E HA -0.185 4.156 4.350 -0.016 0.000 0.196 77 E C 1.202 177.551 176.600 -0.419 0.000 0.998 77 E CA 1.088 57.145 56.400 -0.572 0.000 0.806 77 E CB -0.097 29.415 29.700 -0.314 0.000 0.738 77 E HN 0.319 nan 8.360 nan 0.000 0.459 78 D N -0.313 119.910 120.400 -0.295 0.000 2.144 78 D HA -0.062 4.568 4.640 -0.016 0.000 0.200 78 D C 1.828 177.955 176.300 -0.288 0.000 0.978 78 D CA 1.289 55.156 54.000 -0.221 0.000 0.833 78 D CB -0.297 40.422 40.800 -0.135 0.000 0.961 78 D HN 0.212 nan 8.370 nan 0.000 0.470 79 A N 0.506 123.080 122.820 -0.410 0.000 1.933 79 A HA -0.145 4.166 4.320 -0.016 0.000 0.218 79 A C 2.497 179.553 177.584 -0.880 0.000 1.175 79 A CA 1.189 52.904 52.037 -0.537 0.000 0.628 79 A CB -0.682 17.973 19.000 -0.576 0.000 0.814 79 A HN 0.150 nan 8.150 nan 0.000 0.444 80 V N 0.084 119.331 119.914 -1.112 0.000 2.358 80 V HA -0.250 3.861 4.120 -0.016 0.000 0.246 80 V C 2.413 178.353 176.094 -0.257 0.000 1.047 80 V CA 1.973 63.800 62.300 -0.788 0.000 1.035 80 V CB -0.628 30.830 31.823 -0.609 0.000 0.658 80 V HN 0.572 nan 8.190 nan 0.000 0.452 81 I N -0.337 120.092 120.570 -0.235 0.000 2.179 81 I HA -0.254 3.907 4.170 -0.016 0.000 0.242 81 I C 2.749 178.839 176.117 -0.044 0.000 1.088 81 I CA 1.758 62.998 61.300 -0.101 0.000 1.357 81 I CB -0.413 37.527 38.000 -0.099 0.000 1.051 81 I HN 0.225 nan 8.210 nan 0.000 0.409 82 R N 0.781 121.242 120.500 -0.066 0.000 2.083 82 R HA -0.175 4.155 4.340 -0.016 0.000 0.237 82 R C 2.426 178.775 176.300 0.080 0.000 1.137 82 R CA 1.488 57.586 56.100 -0.003 0.000 0.951 82 R CB -0.042 30.237 30.300 -0.037 0.000 0.851 82 R HN 0.135 nan 8.270 nan 0.000 0.434 83 R N -0.071 120.499 120.500 0.117 0.000 2.148 83 R HA -0.027 4.304 4.340 -0.016 0.000 0.223 83 R C 2.231 178.642 176.300 0.184 0.000 1.088 83 R CA 0.732 56.968 56.100 0.227 0.000 0.985 83 R CB -1.101 29.436 30.300 0.396 0.000 0.880 83 R HN 0.367 nan 8.270 nan 0.000 0.451 84 C N 0.093 119.466 119.300 0.122 0.000 2.440 84 C HA -0.031 4.420 4.460 -0.016 0.000 0.278 84 C C 2.661 177.691 174.990 0.066 0.000 1.295 84 C CA 0.614 59.681 59.018 0.082 0.000 1.738 84 C CB -0.591 27.185 27.740 0.061 0.000 1.987 84 C HN 0.451 nan 8.230 nan 0.000 0.492 85 R N -1.267 119.279 120.500 0.078 0.000 2.073 85 R HA -0.083 4.248 4.340 -0.016 0.000 0.229 85 R C 2.160 178.508 176.300 0.081 0.000 1.120 85 R CA 1.402 57.541 56.100 0.067 0.000 0.967 85 R CB -0.449 29.891 30.300 0.066 0.000 0.862 85 R HN 0.639 nan 8.270 nan 0.000 0.436 86 Y N 1.595 121.901 120.300 0.011 0.000 2.220 86 Y HA -0.106 4.441 4.550 -0.005 0.000 0.291 86 Y C 1.712 177.614 175.900 0.004 0.000 1.129 86 Y CA 1.524 59.631 58.100 0.011 0.000 1.161 86 Y CB 0.273 38.746 38.460 0.021 0.000 0.997 86 Y HN 0.014 nan 8.280 nan 0.000 0.522 87 E N -0.627 119.610 120.200 0.061 0.000 2.140 87 E HA 0.038 4.379 4.350 -0.016 0.000 0.191 87 E C 1.375 177.922 176.600 -0.090 0.000 0.973 87 E CA 0.971 57.351 56.400 -0.033 0.000 0.829 87 E CB 0.167 29.897 29.700 0.051 0.000 0.781 87 E HN 0.415 nan 8.360 nan 0.000 0.466 88 L N -0.593 120.595 121.223 -0.058 0.000 2.858 88 L HA 0.321 4.651 4.340 -0.016 0.000 0.251 88 L C 0.921 177.754 176.870 -0.062 0.000 1.149 88 L CA -0.107 54.681 54.840 -0.086 0.000 0.955 88 L CB 0.798 42.804 42.059 -0.088 0.000 1.289 88 L HN 0.146 nan 8.230 nan 0.000 0.542 89 G N 1.806 110.579 108.800 -0.044 0.000 2.422 89 G HA2 -0.264 3.687 3.960 -0.016 0.000 0.301 89 G HA3 -0.264 3.687 3.960 -0.016 0.000 0.301 89 G C -0.162 174.739 174.900 0.002 0.000 0.981 89 G CA 0.790 45.876 45.100 -0.023 0.000 0.994 89 G HN 0.205 nan 8.290 nan 0.000 0.514 90 V N -0.571 119.352 119.914 0.016 0.000 2.680 90 V HA 0.659 4.770 4.120 -0.016 0.000 0.309 90 V C -0.296 175.827 176.094 0.048 0.000 1.052 90 V CA -1.127 61.197 62.300 0.039 0.000 0.908 90 V CB 1.922 33.779 31.823 0.056 0.000 1.001 90 V HN 0.313 nan 8.190 nan 0.000 0.431 91 E N 5.399 125.631 120.200 0.053 0.000 2.277 91 E HA 0.528 4.869 4.350 -0.016 0.000 0.274 91 E C -0.467 176.175 176.600 0.070 0.000 1.022 91 E CA -0.176 56.254 56.400 0.050 0.000 0.853 91 E CB 2.139 31.863 29.700 0.040 0.000 1.086 91 E HN 0.749 nan 8.360 nan 0.000 0.397 92 I N -2.453 118.157 120.570 0.067 0.000 3.074 92 I HA 0.509 4.669 4.170 -0.016 0.000 0.310 92 I C 0.198 176.366 176.117 0.084 0.000 1.153 92 I CA -1.009 60.348 61.300 0.094 0.000 0.993 92 I CB 2.080 40.141 38.000 0.103 0.000 1.237 92 I HN 0.340 nan 8.210 nan 0.000 0.443 93 T N 0.117 114.741 114.554 0.116 0.000 2.766 93 T HA 0.386 4.727 4.350 -0.016 0.000 0.295 93 T C -2.564 172.197 174.700 0.102 0.000 1.024 93 T CA -1.325 60.838 62.100 0.105 0.000 1.018 93 T CB -0.022 68.923 68.868 0.129 0.000 1.002 93 T HN 0.498 nan 8.240 nan 0.000 0.532 94 P HA 0.241 nan 4.420 nan 0.000 0.261 94 P C -2.375 174.988 177.300 0.104 0.000 1.203 94 P CA -0.932 62.206 63.100 0.063 0.000 0.767 94 P CB -0.745 30.988 31.700 0.055 0.000 0.785 95 P HA 0.067 nan 4.420 nan 0.000 0.266 95 P C -0.347 177.088 177.300 0.224 0.000 1.195 95 P CA 0.482 63.646 63.100 0.107 0.000 0.768 95 P CB 0.601 32.231 31.700 -0.116 0.000 0.838 96 E N 0.339 120.738 120.200 0.331 0.000 2.227 96 E HA 0.350 4.691 4.350 -0.016 0.000 0.268 96 E C -0.418 176.380 176.600 0.329 0.000 0.907 96 E CA -0.899 55.702 56.400 0.336 0.000 0.786 96 E CB 1.428 31.340 29.700 0.354 0.000 1.191 96 E HN 0.239 nan 8.360 nan 0.000 0.411 97 S N 1.806 117.633 115.700 0.212 0.000 2.533 97 S HA 0.090 4.551 4.470 -0.016 0.000 0.282 97 S C 0.585 175.149 174.600 -0.060 0.000 1.304 97 S CA -0.013 58.154 58.200 -0.054 0.000 1.063 97 S CB 0.122 63.300 63.200 -0.038 0.000 0.881 97 S HN 0.588 nan 8.310 nan 0.000 0.493 98 I N 3.038 123.524 120.570 -0.140 0.000 4.607 98 I HA 0.517 4.678 4.170 -0.016 0.000 0.324 98 I C -0.576 175.515 176.117 -0.044 0.000 1.279 98 I CA -0.156 61.085 61.300 -0.099 0.000 1.286 98 I CB 0.684 38.591 38.000 -0.154 0.000 1.265 98 I HN 0.592 nan 8.210 nan 0.000 0.446 99 Y N 3.486 123.664 120.300 -0.204 0.000 2.517 99 Y HA 0.486 5.028 4.550 -0.013 0.000 0.328 99 Y C -2.572 173.266 175.900 -0.102 0.000 1.130 99 Y CA -3.150 54.872 58.100 -0.130 0.000 1.280 99 Y CB 0.493 38.872 38.460 -0.135 0.000 1.101 99 Y HN -0.017 nan 8.280 nan 0.000 0.610 100 P HA -0.106 nan 4.420 nan 0.000 0.218 100 P C 0.678 177.989 177.300 0.018 0.000 1.149 100 P CA 1.644 64.734 63.100 -0.018 0.000 0.817 100 P CB 0.402 32.106 31.700 0.006 0.000 0.785 101 D N -1.678 118.791 120.400 0.116 0.000 2.339 101 D HA -0.049 4.582 4.640 -0.016 0.000 0.217 101 D C 0.455 176.709 176.300 -0.076 0.000 1.050 101 D CA -0.680 53.359 54.000 0.065 0.000 0.856 101 D CB -1.037 39.858 40.800 0.159 0.000 0.922 101 D HN 0.056 nan 8.370 nan 0.000 0.518 102 F N 2.958 122.522 119.950 -0.642 0.000 2.602 102 F HA 0.167 4.686 4.527 -0.014 0.000 0.385 102 F C 0.453 176.055 175.800 -0.330 0.000 1.063 102 F CA -0.348 57.123 58.000 -0.882 0.000 1.233 102 F CB 0.337 38.529 39.000 -1.347 0.000 1.067 102 F HN -0.160 nan 8.300 nan 0.000 0.564 103 R N 6.854 126.894 120.500 -0.767 0.000 2.673 103 R HA 0.478 4.808 4.340 -0.016 0.000 0.281 103 R C -2.337 173.658 176.300 -0.508 0.000 0.991 103 R CA -0.705 55.031 56.100 -0.606 0.000 0.896 103 R CB 1.774 31.924 30.300 -0.249 0.000 1.201 103 R HN 0.854 nan 8.270 nan 0.000 0.457 104 Y N 1.819 121.777 120.300 -0.570 0.000 2.620 104 Y HA 0.381 4.922 4.550 -0.015 0.000 0.331 104 Y C -1.843 173.974 175.900 -0.138 0.000 1.173 104 Y CA -1.039 56.885 58.100 -0.292 0.000 1.076 104 Y CB 1.811 40.111 38.460 -0.267 0.000 1.336 104 Y HN 0.664 nan 8.280 nan 0.000 0.459 105 R N 3.517 123.529 120.500 -0.812 0.000 2.561 105 R HA 0.911 5.242 4.340 -0.016 0.000 0.297 105 R C -1.864 173.886 176.300 -0.918 0.000 0.969 105 R CA -0.405 55.310 56.100 -0.642 0.000 0.879 105 R CB 1.854 32.000 30.300 -0.256 0.000 1.178 105 R HN 0.814 nan 8.270 nan 0.000 0.445 106 A N 1.870 124.489 122.820 -0.335 0.000 2.599 106 A HA 0.647 4.958 4.320 -0.016 0.000 0.290 106 A C -1.404 176.418 177.584 0.396 0.000 1.101 106 A CA -0.709 51.369 52.037 0.069 0.000 0.674 106 A CB 2.124 21.295 19.000 0.285 0.000 1.277 106 A HN 0.572 nan 8.150 nan 0.000 0.419 107 T N 1.806 116.575 114.554 0.358 0.000 2.824 107 T HA 0.555 4.896 4.350 -0.016 0.000 0.282 107 T C -0.787 173.877 174.700 -0.059 0.000 0.993 107 T CA -0.453 61.703 62.100 0.093 0.000 0.967 107 T CB 1.312 70.202 68.868 0.038 0.000 0.960 107 T HN 0.832 nan 8.240 nan 0.000 0.441 108 D N 2.350 122.352 120.400 -0.664 0.000 2.423 108 D HA 0.268 4.899 4.640 -0.016 0.000 0.255 108 D C -1.893 174.176 176.300 -0.386 0.000 1.174 108 D CA -2.300 51.118 54.000 -0.971 0.000 1.008 108 D CB 0.428 40.075 40.800 -1.921 0.000 1.101 108 D HN 0.102 nan 8.370 nan 0.000 0.516 109 P HA -0.073 nan 4.420 nan 0.000 0.223 109 P C 1.007 178.235 177.300 -0.120 0.000 1.144 109 P CA 1.443 64.474 63.100 -0.116 0.000 0.783 109 P CB 0.069 31.730 31.700 -0.064 0.000 0.771 110 S N -1.848 113.749 115.700 -0.172 0.000 2.556 110 S HA 0.322 4.783 4.470 -0.016 0.000 0.216 110 S C 1.524 176.053 174.600 -0.118 0.000 0.970 110 S CA 0.434 58.561 58.200 -0.122 0.000 0.912 110 S CB -0.917 62.215 63.200 -0.113 0.000 0.790 110 S HN 0.249 nan 8.310 nan 0.000 0.504 111 G N 1.031 109.742 108.800 -0.149 0.000 2.175 111 G HA2 -0.179 3.772 3.960 -0.016 0.000 0.244 111 G HA3 -0.179 3.772 3.960 -0.016 0.000 0.244 111 G C -0.088 174.731 174.900 -0.135 0.000 0.982 111 G CA 0.041 45.072 45.100 -0.116 0.000 0.641 111 G HN 0.482 nan 8.290 nan 0.000 0.527 112 I N 1.301 121.746 120.570 -0.207 0.000 2.529 112 I HA 0.410 4.571 4.170 -0.016 0.000 0.284 112 I C 0.961 176.964 176.117 -0.190 0.000 1.082 112 I CA -0.912 60.283 61.300 -0.174 0.000 1.406 112 I CB 1.139 39.032 38.000 -0.177 0.000 1.405 112 I HN -0.097 nan 8.210 nan 0.000 0.548 113 V N 6.277 126.171 119.914 -0.033 0.000 2.532 113 V HA 0.351 4.462 4.120 -0.016 0.000 0.295 113 V C 0.255 176.491 176.094 0.237 0.000 1.041 113 V CA -0.745 61.596 62.300 0.068 0.000 0.926 113 V CB 1.993 33.844 31.823 0.046 0.000 0.992 113 V HN 0.616 nan 8.190 nan 0.000 0.457 114 E N 3.202 123.644 120.200 0.402 0.000 2.183 114 E HA 0.406 4.746 4.350 -0.016 0.000 0.271 114 E C -1.065 175.583 176.600 0.080 0.000 0.919 114 E CA -0.513 56.102 56.400 0.358 0.000 0.781 114 E CB 2.009 31.935 29.700 0.376 0.000 1.140 114 E HN 0.582 nan 8.360 nan 0.000 0.402 115 N N 2.789 121.464 118.700 -0.042 0.000 2.609 115 N HA 0.169 4.900 4.740 -0.016 0.000 0.268 115 N C -1.534 173.756 175.510 -0.366 0.000 1.106 115 N CA -0.078 52.865 53.050 -0.179 0.000 0.823 115 N CB 0.745 39.173 38.487 -0.097 0.000 1.263 115 N HN 0.350 nan 8.380 nan 0.000 0.533 116 E N 1.009 120.998 120.200 -0.352 0.000 2.331 116 E HA 0.325 4.666 4.350 -0.016 0.000 0.275 116 E C -0.929 175.470 176.600 -0.335 0.000 0.895 116 E CA -0.938 55.211 56.400 -0.419 0.000 0.753 116 E CB 2.581 32.044 29.700 -0.395 0.000 1.216 116 E HN 0.105 nan 8.360 nan 0.000 0.434 117 V N 1.920 121.682 119.914 -0.255 0.000 2.432 117 V HA 0.107 4.217 4.120 -0.016 0.000 0.271 117 V C -0.290 175.701 176.094 -0.172 0.000 1.046 117 V CA -0.258 61.921 62.300 -0.202 0.000 0.945 117 V CB 0.842 32.604 31.823 -0.101 0.000 0.992 117 V HN 0.785 nan 8.190 nan 0.000 0.471 118 C N 9.066 128.227 119.300 -0.231 0.000 3.164 118 C HA 0.441 4.891 4.460 -0.016 0.000 0.250 118 C C -2.425 172.614 174.990 0.081 0.000 1.151 118 C CA -1.925 57.049 59.018 -0.073 0.000 1.449 118 C CB 0.504 28.159 27.740 -0.141 0.000 1.825 118 C HN 0.726 nan 8.230 nan 0.000 0.478 119 P HA 0.140 nan 4.420 nan 0.000 0.265 119 P C -0.420 176.865 177.300 -0.026 0.000 1.193 119 P CA 0.627 63.714 63.100 -0.022 0.000 0.765 119 P CB 0.915 32.611 31.700 -0.007 0.000 0.823 120 V N 4.243 124.042 119.914 -0.193 0.000 2.547 120 V HA 0.484 4.594 4.120 -0.016 0.000 0.299 120 V C 0.132 176.001 176.094 -0.374 0.000 1.040 120 V CA -0.226 62.050 62.300 -0.040 0.000 0.913 120 V CB 0.719 32.597 31.823 0.091 0.000 0.992 120 V HN 0.382 nan 8.190 nan 0.000 0.449 121 F N 1.150 121.220 119.950 0.200 0.000 2.620 121 F HA 0.868 5.385 4.527 -0.017 0.000 0.320 121 F C 0.277 176.127 175.800 0.083 0.000 1.069 121 F CA -0.754 57.316 58.000 0.115 0.000 0.953 121 F CB 2.019 41.083 39.000 0.107 0.000 1.322 121 F HN 0.598 nan 8.300 nan 0.000 0.479 122 A N 0.801 123.668 122.820 0.078 0.000 2.374 122 A HA 1.008 5.318 4.320 -0.016 0.000 0.317 122 A C -1.266 176.190 177.584 -0.213 0.000 1.094 122 A CA -0.292 51.585 52.037 -0.266 0.000 0.765 122 A CB 1.489 19.803 19.000 -1.143 0.000 1.268 122 A HN 1.330 nan 8.150 nan 0.000 0.438 123 A N 1.197 124.014 122.820 -0.005 0.000 2.599 123 A HA 0.817 5.127 4.320 -0.016 0.000 0.290 123 A C -1.257 176.633 177.584 0.510 0.000 1.101 123 A CA -0.817 51.424 52.037 0.339 0.000 0.674 123 A CB 1.101 20.241 19.000 0.233 0.000 1.277 123 A HN 0.691 nan 8.150 nan 0.000 0.419 124 R N 1.334 122.110 120.500 0.459 0.000 2.393 124 R HA 0.503 4.834 4.340 -0.016 0.000 0.310 124 R C -0.102 176.357 176.300 0.265 0.000 0.968 124 R CA -0.092 56.238 56.100 0.383 0.000 0.867 124 R CB 1.262 31.721 30.300 0.266 0.000 1.124 124 R HN 0.976 nan 8.270 nan 0.000 0.450 125 T N -1.379 113.340 114.554 0.275 0.000 2.900 125 T HA 0.073 4.413 4.350 -0.016 0.000 0.307 125 T C 1.205 175.985 174.700 0.133 0.000 1.065 125 T CA -0.172 62.050 62.100 0.204 0.000 1.105 125 T CB 0.854 69.877 68.868 0.260 0.000 0.979 125 T HN 0.695 nan 8.240 nan 0.000 0.544 126 T N -2.336 112.275 114.554 0.096 0.000 3.043 126 T HA 0.358 4.699 4.350 -0.016 0.000 0.272 126 T C 0.639 175.366 174.700 0.044 0.000 0.990 126 T CA 0.060 62.196 62.100 0.061 0.000 0.897 126 T CB -0.128 68.772 68.868 0.053 0.000 1.111 126 T HN 0.956 nan 8.240 nan 0.000 0.529 127 S N 0.474 116.207 115.700 0.055 0.000 2.704 127 S HA 0.861 5.322 4.470 -0.016 0.000 0.296 127 S C -0.178 174.453 174.600 0.052 0.000 1.138 127 S CA -0.601 57.625 58.200 0.043 0.000 0.875 127 S CB 1.366 64.589 63.200 0.040 0.000 1.151 127 S HN 0.627 nan 8.310 nan 0.000 0.500 128 A N 0.834 123.679 122.820 0.043 0.000 2.366 128 A HA 0.595 4.906 4.320 -0.016 0.000 0.249 128 A C 0.157 177.783 177.584 0.071 0.000 1.084 128 A CA -0.658 51.414 52.037 0.059 0.000 0.794 128 A CB -0.385 18.643 19.000 0.047 0.000 1.034 128 A HN 0.839 nan 8.150 nan 0.000 0.491 129 L N 0.475 121.756 121.223 0.095 0.000 2.426 129 L HA 0.316 4.647 4.340 -0.016 0.000 0.271 129 L C 0.593 177.464 176.870 0.002 0.000 1.169 129 L CA 0.211 55.063 54.840 0.021 0.000 0.836 129 L CB 0.508 42.513 42.059 -0.090 0.000 1.112 129 L HN 0.854 nan 8.230 nan 0.000 0.465 130 Q N 3.353 123.136 119.800 -0.028 0.000 2.533 130 Q HA 0.327 4.657 4.340 -0.016 0.000 0.251 130 Q C -1.088 174.878 176.000 -0.056 0.000 0.966 130 Q CA -0.594 55.195 55.803 -0.023 0.000 0.714 130 Q CB 0.982 29.713 28.738 -0.011 0.000 1.284 130 Q HN 0.414 nan 8.270 nan 0.000 0.478 131 I N 2.921 123.458 120.570 -0.055 0.000 2.588 131 I HA 0.064 4.225 4.170 -0.016 0.000 0.283 131 I C 0.381 176.453 176.117 -0.074 0.000 1.119 131 I CA 0.103 61.359 61.300 -0.073 0.000 1.419 131 I CB 0.433 38.424 38.000 -0.016 0.000 1.394 131 I HN 0.654 nan 8.210 nan 0.000 0.562 132 N N 5.413 124.046 118.700 -0.112 0.000 2.439 132 N HA 0.058 4.789 4.740 -0.016 0.000 0.249 132 N C 0.339 175.794 175.510 -0.092 0.000 1.003 132 N CA -0.457 52.509 53.050 -0.140 0.000 0.942 132 N CB 0.811 39.136 38.487 -0.270 0.000 1.115 132 N HN 0.443 nan 8.380 nan 0.000 0.505 133 D N 1.629 121.992 120.400 -0.061 0.000 2.336 133 D HA -0.028 4.602 4.640 -0.016 0.000 0.229 133 D C -0.061 176.219 176.300 -0.033 0.000 1.061 133 D CA 0.309 54.287 54.000 -0.037 0.000 0.875 133 D CB 0.146 40.934 40.800 -0.020 0.000 0.904 133 D HN 0.379 nan 8.370 nan 0.000 0.525 134 D N 0.172 120.548 120.400 -0.042 0.000 2.349 134 D HA -0.013 4.618 4.640 -0.016 0.000 0.215 134 D C 1.240 177.547 176.300 0.010 0.000 1.016 134 D CA 0.407 54.402 54.000 -0.008 0.000 0.870 134 D CB 0.558 41.362 40.800 0.006 0.000 0.917 134 D HN 0.321 nan 8.370 nan 0.000 0.524 135 E N -0.451 119.740 120.200 -0.016 0.000 2.399 135 E HA 0.127 4.467 4.350 -0.016 0.000 0.206 135 E C 0.151 176.736 176.600 -0.024 0.000 0.812 135 E CA 0.317 56.718 56.400 0.003 0.000 1.138 135 E CB 1.830 31.538 29.700 0.012 0.000 1.140 135 E HN -0.053 nan 8.360 nan 0.000 0.536 136 V N 3.554 123.441 119.914 -0.045 0.000 2.483 136 V HA 0.221 4.332 4.120 -0.016 0.000 0.297 136 V C 0.804 176.866 176.094 -0.054 0.000 1.027 136 V CA -0.243 62.021 62.300 -0.060 0.000 0.855 136 V CB 1.506 33.295 31.823 -0.057 0.000 0.995 136 V HN 0.208 nan 8.190 nan 0.000 0.424 137 M N 0.486 120.028 119.600 -0.098 0.000 2.414 137 M HA 0.540 5.011 4.480 -0.016 0.000 0.251 137 M C -0.024 176.215 176.300 -0.101 0.000 1.116 137 M CA 0.756 56.000 55.300 -0.093 0.000 1.056 137 M CB 0.635 33.165 32.600 -0.117 0.000 1.388 137 M HN 0.555 nan 8.290 nan 0.000 0.487 138 D N -0.007 120.308 120.400 -0.142 0.000 2.694 138 D HA 0.401 5.031 4.640 -0.016 0.000 0.260 138 D C -1.947 174.352 176.300 -0.001 0.000 1.250 138 D CA -0.325 53.611 54.000 -0.107 0.000 0.763 138 D CB 1.588 42.255 40.800 -0.222 0.000 1.311 138 D HN 0.288 nan 8.370 nan 0.000 0.420 139 Y N -0.491 119.830 120.300 0.035 0.000 2.656 139 Y HA 0.723 5.264 4.550 -0.015 0.000 0.334 139 Y C -1.749 174.246 175.900 0.159 0.000 1.179 139 Y CA -0.937 57.219 58.100 0.094 0.000 1.050 139 Y CB 1.297 39.688 38.460 -0.114 0.000 1.308 139 Y HN 0.240 nan 8.280 nan 0.000 0.456 140 Q N 1.172 121.068 119.800 0.161 0.000 2.289 140 Q HA 0.412 4.743 4.340 -0.016 0.000 0.270 140 Q C -2.475 173.517 176.000 -0.012 0.000 1.038 140 Q CA -0.582 55.230 55.803 0.016 0.000 0.812 140 Q CB 1.488 30.202 28.738 -0.039 0.000 1.300 140 Q HN 0.746 nan 8.270 nan 0.000 0.427 141 W N 4.712 126.104 121.300 0.153 0.000 2.335 141 W HA 0.542 5.193 4.660 -0.015 0.000 0.306 141 W C -0.093 176.457 176.519 0.052 0.000 1.216 141 W CA -0.201 57.213 57.345 0.115 0.000 1.237 141 W CB 0.680 30.219 29.460 0.131 0.000 1.243 141 W HN 0.778 nan 8.180 nan 0.000 0.493 142 C N -0.098 119.358 119.300 0.259 0.000 3.275 142 C HA 0.527 4.977 4.460 -0.016 0.000 0.373 142 C C -0.809 174.266 174.990 0.142 0.000 1.934 142 C CA -1.119 57.987 59.018 0.147 0.000 1.228 142 C CB 1.159 28.928 27.740 0.048 0.000 2.317 142 C HN 0.392 nan 8.230 nan 0.000 0.437 143 D N 1.092 121.541 120.400 0.080 0.000 2.249 143 D HA 0.373 5.004 4.640 -0.016 0.000 0.246 143 D C 0.774 177.098 176.300 0.040 0.000 1.114 143 D CA -0.410 53.635 54.000 0.075 0.000 0.854 143 D CB 1.436 42.257 40.800 0.034 0.000 1.132 143 D HN 0.582 nan 8.370 nan 0.000 0.461 144 L N 3.383 124.670 121.223 0.107 0.000 2.081 144 L HA -0.216 4.114 4.340 -0.016 0.000 0.212 144 L C 1.915 178.759 176.870 -0.045 0.000 1.080 144 L CA 2.026 56.922 54.840 0.094 0.000 0.754 144 L CB -0.464 41.758 42.059 0.270 0.000 0.893 144 L HN 0.478 nan 8.230 nan 0.000 0.433 145 A N -0.704 122.053 122.820 -0.105 0.000 1.883 145 A HA -0.227 4.084 4.320 -0.016 0.000 0.217 145 A C 2.008 179.235 177.584 -0.595 0.000 1.186 145 A CA 1.967 53.816 52.037 -0.314 0.000 0.624 145 A CB -0.820 18.024 19.000 -0.261 0.000 0.822 145 A HN 0.569 nan 8.150 nan 0.000 0.444 146 D N -0.285 119.909 120.400 -0.342 0.000 2.117 146 D HA -0.082 4.549 4.640 -0.016 0.000 0.198 146 D C 2.100 178.305 176.300 -0.159 0.000 0.982 146 D CA 1.370 55.229 54.000 -0.235 0.000 0.828 146 D CB -0.507 40.252 40.800 -0.068 0.000 0.967 146 D HN 0.220 nan 8.370 nan 0.000 0.464 147 V N 1.400 121.228 119.914 -0.143 0.000 2.332 147 V HA -0.216 3.895 4.120 -0.016 0.000 0.248 147 V C 2.633 178.594 176.094 -0.221 0.000 1.055 147 V CA 1.173 63.373 62.300 -0.167 0.000 1.038 147 V CB -0.434 31.323 31.823 -0.111 0.000 0.651 147 V HN 0.211 nan 8.190 nan 0.000 0.450 148 L N -1.058 120.060 121.223 -0.175 0.000 2.156 148 L HA -0.150 4.180 4.340 -0.016 0.000 0.208 148 L C 2.460 179.294 176.870 -0.059 0.000 1.095 148 L CA 1.547 56.302 54.840 -0.142 0.000 0.770 148 L CB -0.754 41.231 42.059 -0.123 0.000 0.914 148 L HN 0.471 nan 8.230 nan 0.000 0.439 149 H N -0.775 118.243 119.070 -0.088 0.000 2.321 149 H HA -0.131 4.416 4.556 -0.016 0.000 0.300 149 H C 2.298 177.574 175.328 -0.087 0.000 1.087 149 H CA 0.720 56.726 56.048 -0.071 0.000 1.319 149 H CB -0.089 29.645 29.762 -0.046 0.000 1.379 149 H HN 0.382 nan 8.280 nan 0.000 0.501 150 G N 0.912 109.725 108.800 0.023 0.000 2.433 150 G HA2 -0.236 3.714 3.960 -0.016 0.000 0.216 150 G HA3 -0.236 3.714 3.960 -0.016 0.000 0.216 150 G C 1.667 176.518 174.900 -0.080 0.000 1.186 150 G CA 1.003 46.102 45.100 -0.002 0.000 0.779 150 G HN 0.278 nan 8.290 nan 0.000 0.543 151 I N 0.999 121.363 120.570 -0.343 0.000 2.264 151 I HA -0.147 4.013 4.170 -0.016 0.000 0.248 151 I C 2.090 178.126 176.117 -0.134 0.000 1.111 151 I CA 1.201 62.291 61.300 -0.349 0.000 1.382 151 I CB -0.101 37.661 38.000 -0.396 0.000 1.060 151 I HN 0.050 nan 8.210 nan 0.000 0.418 152 D N 0.505 120.853 120.400 -0.088 0.000 2.194 152 D HA -0.037 4.593 4.640 -0.016 0.000 0.204 152 D C 2.152 178.435 176.300 -0.028 0.000 0.964 152 D CA 1.283 55.258 54.000 -0.041 0.000 0.846 152 D CB 0.026 40.819 40.800 -0.013 0.000 0.962 152 D HN 0.350 nan 8.370 nan 0.000 0.490 153 A N -0.001 122.799 122.820 -0.032 0.000 1.887 153 A HA 0.053 4.364 4.320 -0.016 0.000 0.212 153 A C 1.296 178.841 177.584 -0.066 0.000 1.198 153 A CA 1.270 53.291 52.037 -0.027 0.000 0.628 153 A CB -0.042 18.946 19.000 -0.020 0.000 0.847 153 A HN 0.240 nan 8.150 nan 0.000 0.449 154 T N -3.247 111.189 114.554 -0.197 0.000 3.410 154 T HA 0.434 4.775 4.350 -0.016 0.000 0.328 154 T C -2.265 172.040 174.700 -0.660 0.000 1.567 154 T CA -1.349 60.366 62.100 -0.642 0.000 1.626 154 T CB 1.336 69.619 68.868 -0.975 0.000 0.939 154 T HN 0.088 nan 8.240 nan 0.000 0.656 155 P HA -0.092 nan 4.420 nan 0.000 0.219 155 P C 1.646 178.935 177.300 -0.018 0.000 1.146 155 P CA 0.984 64.052 63.100 -0.053 0.000 0.808 155 P CB -0.217 31.496 31.700 0.021 0.000 0.779 156 W N -0.458 120.904 121.300 0.104 0.000 2.699 156 W HA 0.299 4.949 4.660 -0.017 0.000 0.249 156 W C 1.314 177.827 176.519 -0.010 0.000 1.280 156 W CA 0.432 57.808 57.345 0.052 0.000 1.345 156 W CB -1.584 27.899 29.460 0.038 0.000 1.128 156 W HN -0.078 nan 8.180 nan 0.000 0.642 157 A N 0.102 122.652 122.820 -0.450 0.000 2.235 157 A HA 0.237 4.548 4.320 -0.016 0.000 0.208 157 A C -0.049 177.099 177.584 -0.727 0.000 1.172 157 A CA 0.410 52.086 52.037 -0.603 0.000 0.786 157 A CB -0.665 17.656 19.000 -1.132 0.000 0.804 157 A HN 0.170 nan 8.150 nan 0.000 0.479 158 F N -1.242 118.648 119.950 -0.100 0.000 2.620 158 F HA 0.445 4.962 4.527 -0.017 0.000 0.320 158 F C 0.877 176.537 175.800 -0.234 0.000 1.069 158 F CA -0.721 57.206 58.000 -0.122 0.000 0.953 158 F CB 1.230 40.131 39.000 -0.165 0.000 1.322 158 F HN -0.021 nan 8.300 nan 0.000 0.479 159 S N 2.170 117.718 115.700 -0.254 0.000 2.560 159 S HA 0.115 4.576 4.470 -0.016 0.000 0.284 159 S C -1.807 172.344 174.600 -0.749 0.000 1.327 159 S CA -0.831 56.826 58.200 -0.905 0.000 1.055 159 S CB 0.818 62.877 63.200 -1.902 0.000 0.868 159 S HN 0.455 nan 8.310 nan 0.000 0.506 160 P HA -0.110 nan 4.420 nan 0.000 0.216 160 P C 1.466 178.598 177.300 -0.280 0.000 1.150 160 P CA 1.358 64.250 63.100 -0.346 0.000 0.837 160 P CB -0.243 31.418 31.700 -0.065 0.000 0.786 161 W N 0.242 121.494 121.300 -0.080 0.000 2.355 161 W HA -0.009 4.646 4.660 -0.008 0.000 0.309 161 W C 2.371 178.845 176.519 -0.075 0.000 1.206 161 W CA 0.593 57.947 57.345 0.015 0.000 1.284 161 W CB -1.985 27.511 29.460 0.060 0.000 1.145 161 W HN -0.021 nan 8.180 nan 0.000 0.502 162 M N 1.244 120.852 119.600 0.013 0.000 2.108 162 M HA -0.200 4.270 4.480 -0.016 0.000 0.261 162 M C 1.924 178.244 176.300 0.033 0.000 1.066 162 M CA 2.093 57.408 55.300 0.024 0.000 1.107 162 M CB -0.523 31.990 32.600 -0.145 0.000 1.356 162 M HN -0.183 nan 8.290 nan 0.000 0.406 163 V N 1.044 120.909 119.914 -0.080 0.000 2.343 163 V HA -0.317 3.794 4.120 -0.016 0.000 0.247 163 V C 2.436 178.483 176.094 -0.079 0.000 1.051 163 V CA 2.246 64.500 62.300 -0.077 0.000 1.036 163 V CB -0.667 31.112 31.823 -0.073 0.000 0.654 163 V HN 0.580 nan 8.190 nan 0.000 0.451 164 M N -0.823 118.708 119.600 -0.114 0.000 2.117 164 M HA -0.244 4.226 4.480 -0.016 0.000 0.262 164 M C 2.345 178.555 176.300 -0.150 0.000 1.065 164 M CA 1.890 57.111 55.300 -0.132 0.000 1.114 164 M CB -0.459 32.048 32.600 -0.156 0.000 1.361 164 M HN 0.357 nan 8.290 nan 0.000 0.408 165 Q N 0.087 119.746 119.800 -0.235 0.000 2.050 165 Q HA -0.135 4.196 4.340 -0.016 0.000 0.202 165 Q C 2.151 178.044 176.000 -0.177 0.000 0.980 165 Q CA 1.757 57.455 55.803 -0.175 0.000 0.840 165 Q CB -0.384 28.322 28.738 -0.053 0.000 0.898 165 Q HN 0.598 nan 8.270 nan 0.000 0.424 166 A N 0.749 123.500 122.820 -0.116 0.000 2.168 166 A HA -0.096 4.214 4.320 -0.016 0.000 0.215 166 A C 2.021 179.495 177.584 -0.184 0.000 1.152 166 A CA 1.453 53.357 52.037 -0.222 0.000 0.716 166 A CB -0.497 18.442 19.000 -0.101 0.000 0.794 166 A HN 0.499 nan 8.150 nan 0.000 0.465 167 T N -2.189 112.280 114.554 -0.142 0.000 3.065 167 T HA 0.052 4.393 4.350 -0.016 0.000 0.252 167 T C 0.709 175.321 174.700 -0.146 0.000 1.099 167 T CA 0.013 62.041 62.100 -0.120 0.000 1.063 167 T CB -0.404 68.416 68.868 -0.079 0.000 0.948 167 T HN 0.418 nan 8.240 nan 0.000 0.506 168 N N 2.151 120.724 118.700 -0.212 0.000 2.442 168 N HA 0.043 4.774 4.740 -0.016 0.000 0.265 168 N C 1.557 176.885 175.510 -0.303 0.000 1.138 168 N CA -0.259 52.609 53.050 -0.304 0.000 0.956 168 N CB 0.998 39.125 38.487 -0.601 0.000 1.067 168 N HN 0.373 nan 8.380 nan 0.000 0.474 169 R N 4.078 124.442 120.500 -0.226 0.000 2.113 169 R HA -0.232 4.098 4.340 -0.016 0.000 0.244 169 R C 0.548 176.727 176.300 -0.201 0.000 1.142 169 R CA 2.033 58.026 56.100 -0.178 0.000 0.953 169 R CB -0.128 30.094 30.300 -0.130 0.000 0.860 169 R HN 0.573 nan 8.270 nan 0.000 0.438 170 E N 1.215 121.269 120.200 -0.243 0.000 2.015 170 E HA -0.087 4.253 4.350 -0.016 0.000 0.191 170 E C 2.162 178.604 176.600 -0.263 0.000 0.991 170 E CA 1.594 57.856 56.400 -0.229 0.000 0.802 170 E CB -0.517 29.041 29.700 -0.236 0.000 0.759 170 E HN 0.528 nan 8.360 nan 0.000 0.447 171 A N 1.336 123.921 122.820 -0.391 0.000 1.873 171 A HA -0.296 4.015 4.320 -0.016 0.000 0.218 171 A C 2.241 179.620 177.584 -0.341 0.000 1.193 171 A CA 2.231 54.040 52.037 -0.379 0.000 0.629 171 A CB -0.679 18.033 19.000 -0.479 0.000 0.826 171 A HN 0.182 nan 8.150 nan 0.000 0.447 172 R N 0.095 120.402 120.500 -0.322 0.000 2.091 172 R HA -0.197 4.133 4.340 -0.016 0.000 0.238 172 R C 2.336 178.518 176.300 -0.197 0.000 1.136 172 R CA 2.046 57.982 56.100 -0.273 0.000 0.959 172 R CB -0.290 29.881 30.300 -0.215 0.000 0.856 172 R HN 0.629 nan 8.270 nan 0.000 0.437 173 K N 0.170 120.470 120.400 -0.167 0.000 2.097 173 K HA -0.190 4.121 4.320 -0.016 0.000 0.205 173 K C 2.140 178.677 176.600 -0.105 0.000 1.050 173 K CA 1.463 57.679 56.287 -0.118 0.000 0.938 173 K CB -0.093 32.346 32.500 -0.102 0.000 0.718 173 K HN 0.102 nan 8.250 nan 0.000 0.442 174 R N 0.539 120.965 120.500 -0.124 0.000 2.075 174 R HA 0.023 4.353 4.340 -0.016 0.000 0.232 174 R C 2.418 178.677 176.300 -0.069 0.000 1.126 174 R CA 1.346 57.398 56.100 -0.080 0.000 0.963 174 R CB -0.247 30.002 30.300 -0.085 0.000 0.858 174 R HN 0.202 nan 8.270 nan 0.000 0.435 175 L N -0.287 120.842 121.223 -0.155 0.000 2.042 175 L HA -0.194 4.136 4.340 -0.016 0.000 0.210 175 L C 2.173 179.014 176.870 -0.048 0.000 1.076 175 L CA 1.350 56.116 54.840 -0.123 0.000 0.749 175 L CB -0.307 41.592 42.059 -0.267 0.000 0.893 175 L HN 0.166 nan 8.230 nan 0.000 0.432 176 S N -0.382 115.281 115.700 -0.062 0.000 2.447 176 S HA -0.049 4.411 4.470 -0.016 0.000 0.233 176 S C 2.004 176.571 174.600 -0.054 0.000 1.006 176 S CA 0.976 59.152 58.200 -0.041 0.000 0.957 176 S CB -0.096 63.074 63.200 -0.050 0.000 0.773 176 S HN 0.496 nan 8.310 nan 0.000 0.507 177 A N 0.277 123.065 122.820 -0.053 0.000 2.044 177 A HA 0.277 4.588 4.320 -0.016 0.000 0.213 177 A C 1.628 179.161 177.584 -0.086 0.000 1.169 177 A CA 0.076 52.076 52.037 -0.061 0.000 0.724 177 A CB -0.549 18.422 19.000 -0.050 0.000 0.840 177 A HN 0.409 nan 8.150 nan 0.000 0.463 178 F N 1.960 121.770 119.950 -0.232 0.000 2.000 178 F HA -0.138 4.380 4.527 -0.015 0.000 0.296 178 F C 1.515 177.057 175.800 -0.430 0.000 1.159 178 F CA 2.178 59.987 58.000 -0.318 0.000 1.183 178 F CB -0.976 37.789 39.000 -0.392 0.000 0.959 178 F HN 0.227 nan 8.300 nan 0.000 0.490 179 T N 0.000 114.301 114.554 -0.422 0.000 3.816 179 T HA 0.000 4.341 4.350 -0.016 0.000 0.228 179 T CA 0.000 61.833 62.100 -0.445 0.000 1.349 179 T CB 0.000 68.794 68.868 -0.123 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658