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 1ava_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADPPPVHDTD GHELRADANY YVLSANRAHG GGLTMAPGHG RHcPLFVSQD DATA SEQUENCE PNGQHDGFPV RITPYGVAPS DKIIRLSTDV RISFRAYTTc LQSTEWHIDS DATA SEQUENCE ELAAGRRHVI TGPVKDPSPS GRENAFRIEK YSGAEVHEYK LMScGDWcQD DATA SEQUENCE LGVFRDLKGG AWFLGATEPY HVVVFKKAPP A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 D N -0.223 120.170 120.400 -0.011 0.000 2.566 2 D HA 0.250 4.890 4.640 -0.000 0.000 0.253 2 D C -1.983 174.315 176.300 -0.003 0.000 0.992 2 D CA 0.837 54.834 54.000 -0.005 0.000 0.940 2 D CB -0.553 40.244 40.800 -0.005 0.000 1.095 2 D HN 0.412 nan 8.370 nan 0.000 0.480 3 P HA 0.178 nan 4.420 nan 0.000 0.268 3 P C -2.579 174.714 177.300 -0.012 0.000 1.204 3 P CA -0.801 62.294 63.100 -0.008 0.000 0.768 3 P CB 0.701 32.388 31.700 -0.021 0.000 0.842 4 P HA 0.124 nan 4.420 nan 0.000 0.270 4 P C -2.395 174.871 177.300 -0.057 0.000 1.227 4 P CA -0.791 62.318 63.100 0.014 0.000 0.788 4 P CB -0.571 31.173 31.700 0.074 0.000 0.926 5 P HA 0.117 nan 4.420 nan 0.000 0.276 5 P C -0.880 176.148 177.300 -0.454 0.000 1.252 5 P CA -0.146 62.776 63.100 -0.297 0.000 0.802 5 P CB 0.466 31.948 31.700 -0.362 0.000 1.035 6 V N 2.127 121.724 119.914 -0.529 0.000 2.509 6 V HA 0.220 4.340 4.120 -0.000 0.000 0.284 6 V C 0.329 176.006 176.094 -0.696 0.000 1.047 6 V CA -0.253 61.667 62.300 -0.634 0.000 0.952 6 V CB 0.156 31.498 31.823 -0.801 0.000 0.988 6 V HN 0.534 nan 8.190 nan 0.000 0.469 7 H N 2.369 121.278 119.070 -0.268 0.000 2.529 7 H HA 0.420 4.976 4.556 -0.000 0.000 0.348 7 H C -0.669 174.653 175.328 -0.010 0.000 1.152 7 H CA -0.799 55.165 56.048 -0.140 0.000 1.202 7 H CB 2.130 31.781 29.762 -0.184 0.000 1.562 7 H HN 0.878 nan 8.280 nan 0.000 0.515 8 D N -0.566 119.913 120.400 0.130 0.000 2.478 8 D HA -0.015 4.625 4.640 -0.000 0.000 0.269 8 D C 1.367 177.795 176.300 0.214 0.000 1.232 8 D CA -0.352 53.760 54.000 0.186 0.000 1.059 8 D CB 0.066 41.001 40.800 0.226 0.000 1.104 8 D HN 0.509 nan 8.370 nan 0.000 0.566 9 T N -3.730 110.943 114.554 0.198 0.000 2.929 9 T HA -0.137 4.213 4.350 -0.000 0.000 0.271 9 T C 0.648 175.381 174.700 0.055 0.000 1.085 9 T CA 0.940 63.127 62.100 0.144 0.000 1.125 9 T CB -0.340 68.610 68.868 0.138 0.000 0.874 9 T HN 0.356 nan 8.240 nan 0.000 0.494 10 D N 1.083 121.454 120.400 -0.049 0.000 2.325 10 D HA 0.262 4.902 4.640 -0.000 0.000 0.225 10 D C 1.694 177.781 176.300 -0.354 0.000 1.096 10 D CA 0.648 54.502 54.000 -0.242 0.000 0.844 10 D CB 0.030 40.560 40.800 -0.449 0.000 0.925 10 D HN 0.612 nan 8.370 nan 0.000 0.513 11 G N 1.242 109.996 108.800 -0.075 0.000 2.184 11 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 11 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 11 G C 0.372 175.421 174.900 0.248 0.000 0.975 11 G CA 0.110 45.256 45.100 0.077 0.000 0.642 11 G HN 0.385 nan 8.290 nan 0.000 0.536 12 H N 0.945 120.146 119.070 0.219 0.000 2.547 12 H HA 0.586 5.142 4.556 -0.000 0.000 0.362 12 H C 0.666 176.094 175.328 0.166 0.000 1.181 12 H CA -0.389 55.774 56.048 0.192 0.000 1.376 12 H CB 0.507 30.350 29.762 0.134 0.000 1.488 12 H HN 0.463 nan 8.280 nan 0.000 0.583 13 E N 0.407 120.718 120.200 0.185 0.000 2.373 13 E HA 0.171 4.521 4.350 -0.000 0.000 0.263 13 E C -0.274 176.269 176.600 -0.095 0.000 1.073 13 E CA -0.646 55.688 56.400 -0.111 0.000 0.894 13 E CB 0.601 30.211 29.700 -0.150 0.000 1.008 13 E HN 0.195 nan 8.360 nan 0.000 0.420 14 L N 2.952 123.996 121.223 -0.299 0.000 2.410 14 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 14 L C -0.060 176.724 176.870 -0.143 0.000 1.152 14 L CA 0.480 55.091 54.840 -0.381 0.000 0.855 14 L CB 0.149 41.759 42.059 -0.748 0.000 1.129 14 L HN 0.342 nan 8.230 nan 0.000 0.463 15 R N 3.097 123.647 120.500 0.083 0.000 2.604 15 R HA 0.504 4.843 4.340 -0.000 0.000 0.287 15 R C 0.388 176.723 176.300 0.059 0.000 0.970 15 R CA -0.374 55.760 56.100 0.057 0.000 0.946 15 R CB 1.170 31.517 30.300 0.078 0.000 1.127 15 R HN 0.667 nan 8.270 nan 0.000 0.473 16 A N 1.059 123.875 122.820 -0.007 0.000 2.235 16 A HA -0.067 4.253 4.320 -0.000 0.000 0.208 16 A C 0.131 177.709 177.584 -0.010 0.000 1.172 16 A CA 0.857 52.882 52.037 -0.019 0.000 0.786 16 A CB -0.384 18.592 19.000 -0.040 0.000 0.804 16 A HN 0.683 nan 8.150 nan 0.000 0.479 17 D N -1.633 118.765 120.400 -0.004 0.000 2.571 17 D HA 0.524 5.164 4.640 -0.000 0.000 0.239 17 D C 0.052 176.324 176.300 -0.046 0.000 1.267 17 D CA 0.438 54.424 54.000 -0.023 0.000 0.823 17 D CB -0.072 40.714 40.800 -0.024 0.000 1.056 17 D HN 0.254 nan 8.370 nan 0.000 0.494 18 A N 0.055 122.844 122.820 -0.051 0.000 2.469 18 A HA 0.691 5.011 4.320 -0.000 0.000 0.299 18 A C -0.943 176.467 177.584 -0.291 0.000 1.098 18 A CA -0.930 50.984 52.037 -0.203 0.000 0.737 18 A CB 1.225 20.046 19.000 -0.298 0.000 1.312 18 A HN 0.050 nan 8.150 nan 0.000 0.414 19 N N 0.011 118.445 118.700 -0.443 0.000 2.405 19 N HA 0.672 5.412 4.740 -0.000 0.000 0.299 19 N C -1.656 173.475 175.510 -0.633 0.000 1.075 19 N CA 0.158 52.999 53.050 -0.348 0.000 0.884 19 N CB 1.084 39.437 38.487 -0.224 0.000 1.194 19 N HN 0.553 nan 8.380 nan 0.000 0.491 20 Y N 0.270 120.504 120.300 -0.111 0.000 2.553 20 Y HA 0.395 4.945 4.550 -0.000 0.000 0.347 20 Y C -0.696 175.220 175.900 0.028 0.000 1.019 20 Y CA -0.919 57.143 58.100 -0.065 0.000 1.032 20 Y CB 1.166 39.673 38.460 0.080 0.000 1.284 20 Y HN 0.345 nan 8.280 nan 0.000 0.466 21 Y N 1.027 121.544 120.300 0.361 0.000 2.323 21 Y HA 0.439 4.989 4.550 -0.000 0.000 0.331 21 Y C -0.012 176.053 175.900 0.275 0.000 1.092 21 Y CA -1.423 56.855 58.100 0.296 0.000 1.150 21 Y CB 1.545 40.140 38.460 0.224 0.000 1.200 21 Y HN 0.323 nan 8.280 nan 0.000 0.472 22 V N 6.139 126.289 119.914 0.393 0.000 2.288 22 V HA 0.438 4.558 4.120 -0.000 0.000 0.266 22 V C -1.100 175.063 176.094 0.116 0.000 1.048 22 V CA -0.511 61.862 62.300 0.123 0.000 0.842 22 V CB -0.597 31.304 31.823 0.129 0.000 1.064 22 V HN 0.532 nan 8.190 nan 0.000 0.472 23 L N 4.374 125.620 121.223 0.038 0.000 2.400 23 L HA 0.606 4.946 4.340 -0.000 0.000 0.264 23 L C 0.869 177.720 176.870 -0.031 0.000 1.061 23 L CA -0.130 54.746 54.840 0.060 0.000 0.799 23 L CB 1.488 43.591 42.059 0.073 0.000 1.240 23 L HN 0.608 nan 8.230 nan 0.000 0.461 24 S N 0.446 116.170 115.700 0.040 0.000 2.565 24 S HA 0.324 4.794 4.470 -0.000 0.000 0.276 24 S C 1.125 175.686 174.600 -0.064 0.000 1.326 24 S CA -0.047 58.147 58.200 -0.009 0.000 1.045 24 S CB 1.456 64.778 63.200 0.204 0.000 0.918 24 S HN 0.712 nan 8.310 nan 0.000 0.505 25 A N 2.532 125.280 122.820 -0.120 0.000 1.972 25 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 25 A C 1.019 178.532 177.584 -0.118 0.000 1.169 25 A CA 1.100 53.073 52.037 -0.107 0.000 0.635 25 A CB -0.285 18.637 19.000 -0.129 0.000 0.810 25 A HN 0.676 nan 8.150 nan 0.000 0.446 26 N N -1.028 117.561 118.700 -0.186 0.000 2.443 26 N HA 0.242 4.982 4.740 -0.000 0.000 0.269 26 N C 0.302 175.662 175.510 -0.250 0.000 0.985 26 N CA -0.530 52.342 53.050 -0.297 0.000 0.921 26 N CB 1.226 39.361 38.487 -0.585 0.000 1.195 26 N HN 0.214 nan 8.380 nan 0.000 0.492 27 R N 2.988 123.410 120.500 -0.130 0.000 2.293 27 R HA 0.002 4.342 4.340 -0.000 0.000 0.219 27 R C 1.359 177.638 176.300 -0.035 0.000 1.091 27 R CA 1.563 57.633 56.100 -0.050 0.000 1.004 27 R CB -0.037 30.244 30.300 -0.031 0.000 0.865 27 R HN 0.639 nan 8.270 nan 0.000 0.469 28 A N -0.641 122.110 122.820 -0.114 0.000 2.121 28 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 28 A C 1.106 178.771 177.584 0.134 0.000 1.154 28 A CA 1.164 53.184 52.037 -0.028 0.000 0.679 28 A CB -0.537 18.420 19.000 -0.072 0.000 0.795 28 A HN 0.594 nan 8.150 nan 0.000 0.458 29 H N -1.188 117.926 119.070 0.074 0.000 2.539 29 H HA 0.387 4.943 4.556 -0.000 0.000 0.269 29 H C 1.197 176.661 175.328 0.227 0.000 0.980 29 H CA -0.271 55.838 56.048 0.102 0.000 1.152 29 H CB 0.215 30.035 29.762 0.096 0.000 1.407 29 H HN 0.677 nan 8.280 nan 0.000 0.564 30 G N -0.240 108.745 108.800 0.307 0.000 2.434 30 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.671 30 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.671 30 G C 0.157 175.155 174.900 0.163 0.000 1.280 30 G CA -0.714 44.547 45.100 0.270 0.000 0.975 30 G HN 0.426 nan 8.290 nan 0.000 0.510 31 G N -0.777 108.074 108.800 0.085 0.000 2.531 31 G HA2 0.773 4.733 3.960 -0.000 0.000 0.253 31 G HA3 0.773 4.733 3.960 -0.000 0.000 0.253 31 G C 1.002 175.977 174.900 0.125 0.000 1.439 31 G CA 0.504 45.645 45.100 0.068 0.000 1.056 31 G HN 1.806 nan 8.290 nan 0.000 0.555 32 G N -1.715 107.145 108.800 0.099 0.000 2.621 32 G HA2 0.429 4.389 3.960 -0.000 0.000 0.271 32 G HA3 0.429 4.389 3.960 -0.000 0.000 0.271 32 G C -0.523 174.474 174.900 0.162 0.000 1.236 32 G CA -0.475 44.716 45.100 0.151 0.000 0.958 32 G HN 0.346 nan 8.290 nan 0.000 0.512 33 L N -0.705 120.682 121.223 0.274 0.000 2.439 33 L HA 0.666 5.006 4.340 -0.000 0.000 0.261 33 L C 0.975 177.954 176.870 0.182 0.000 1.153 33 L CA 0.235 55.268 54.840 0.323 0.000 0.808 33 L CB 1.503 43.892 42.059 0.550 0.000 1.126 33 L HN 0.749 nan 8.230 nan 0.000 0.460 34 T N 1.268 115.765 114.554 -0.094 0.000 2.637 34 T HA 0.601 4.951 4.350 -0.000 0.000 0.303 34 T C -1.406 172.862 174.700 -0.720 0.000 1.288 34 T CA -0.623 60.954 62.100 -0.871 0.000 1.040 34 T CB 0.794 69.060 68.868 -1.003 0.000 1.644 34 T HN 0.383 nan 8.240 nan 0.000 0.480 35 M N 1.240 120.430 119.600 -0.684 0.000 2.465 35 M HA 0.779 5.259 4.480 -0.000 0.000 0.316 35 M C -0.943 175.321 176.300 -0.060 0.000 1.121 35 M CA -0.804 54.364 55.300 -0.220 0.000 0.934 35 M CB 2.165 34.707 32.600 -0.098 0.000 1.692 35 M HN 0.810 nan 8.290 nan 0.000 0.444 36 A N 3.354 126.238 122.820 0.107 0.000 2.589 36 A HA 0.923 5.243 4.320 -0.000 0.000 0.296 36 A C -3.026 174.740 177.584 0.304 0.000 1.062 36 A CA -1.213 50.925 52.037 0.168 0.000 0.686 36 A CB 1.693 20.772 19.000 0.132 0.000 1.282 36 A HN 0.482 nan 8.150 nan 0.000 0.404 37 P HA 0.626 nan 4.420 nan 0.000 0.277 37 P C 0.261 177.716 177.300 0.259 0.000 1.271 37 P CA 0.197 63.427 63.100 0.217 0.000 0.795 37 P CB 1.581 33.349 31.700 0.113 0.000 1.101 38 G N -1.700 107.213 108.800 0.189 0.000 2.316 38 G HA2 0.245 4.205 3.960 -0.000 0.000 0.296 38 G HA3 0.245 4.205 3.960 -0.000 0.000 0.296 38 G C -0.701 174.202 174.900 0.004 0.000 1.399 38 G CA -0.573 44.535 45.100 0.012 0.000 0.833 38 G HN 0.612 nan 8.290 nan 0.000 0.565 39 H N -0.953 118.053 119.070 -0.107 0.000 2.884 39 H HA -0.264 4.292 4.556 -0.000 0.000 0.289 39 H C 1.950 177.256 175.328 -0.035 0.000 1.142 39 H CA 2.914 58.912 56.048 -0.084 0.000 1.158 39 H CB -1.156 28.529 29.762 -0.128 0.000 1.325 39 H HN 2.549 nan 8.280 nan 0.000 0.366 40 G N -0.437 108.362 108.800 -0.001 0.000 2.241 40 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 40 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 40 G C 0.440 175.233 174.900 -0.179 0.000 0.998 40 G CA 0.297 45.354 45.100 -0.071 0.000 0.621 40 G HN 0.516 nan 8.290 nan 0.000 0.519 41 R N -0.196 120.251 120.500 -0.087 0.000 2.390 41 R HA 0.598 4.938 4.340 -0.000 0.000 0.291 41 R C 0.932 177.106 176.300 -0.209 0.000 1.070 41 R CA -0.150 55.882 56.100 -0.113 0.000 1.014 41 R CB 0.471 30.743 30.300 -0.048 0.000 1.007 41 R HN 0.484 nan 8.270 nan 0.000 0.466 42 H N -0.014 119.073 119.070 0.027 0.000 2.418 42 H HA 0.176 4.732 4.556 -0.000 0.000 0.300 42 H C 0.074 175.407 175.328 0.007 0.000 1.041 42 H CA 0.691 56.755 56.048 0.026 0.000 1.364 42 H CB 0.609 30.382 29.762 0.019 0.000 1.439 42 H HN 0.399 nan 8.280 nan 0.000 0.540 43 c N 1.566 120.221 118.600 0.093 0.000 2.985 43 c HA 0.365 4.935 4.570 -0.000 0.000 0.314 43 c C -2.188 171.881 174.090 -0.035 0.000 1.215 43 c CA -1.516 54.823 56.329 0.017 0.000 1.414 43 c CB 2.283 44.814 42.510 0.035 0.000 1.842 43 c HN 0.277 nan 8.230 nan 0.000 0.477 44 P HA 0.373 nan 4.420 nan 0.000 0.274 44 P C -1.161 176.026 177.300 -0.188 0.000 1.237 44 P CA -0.269 62.770 63.100 -0.103 0.000 0.793 44 P CB 0.592 32.238 31.700 -0.091 0.000 0.977 45 L N 1.399 122.566 121.223 -0.093 0.000 2.397 45 L HA 0.263 4.603 4.340 -0.000 0.000 0.271 45 L C 0.589 177.402 176.870 -0.096 0.000 1.148 45 L CA -0.003 54.814 54.840 -0.038 0.000 0.825 45 L CB -0.759 41.328 42.059 0.046 0.000 1.117 45 L HN 0.254 nan 8.230 nan 0.000 0.456 46 F N 1.383 121.292 119.950 -0.068 0.000 2.370 46 F HA 0.350 4.877 4.527 -0.000 0.000 0.319 46 F C 0.436 176.244 175.800 0.013 0.000 1.129 46 F CA -0.483 57.456 58.000 -0.101 0.000 1.109 46 F CB 0.768 39.581 39.000 -0.312 0.000 1.262 46 F HN -0.011 nan 8.300 nan 0.000 0.534 47 V N 1.847 121.875 119.914 0.190 0.000 2.408 47 V HA 0.267 4.387 4.120 -0.000 0.000 0.267 47 V C 0.019 176.229 176.094 0.192 0.000 1.047 47 V CA -0.082 62.257 62.300 0.064 0.000 0.937 47 V CB 0.871 32.445 31.823 -0.414 0.000 0.999 47 V HN 0.766 nan 8.190 nan 0.000 0.472 48 S N 4.269 120.060 115.700 0.152 0.000 2.739 48 S HA 0.624 5.094 4.470 -0.000 0.000 0.306 48 S C -0.723 173.900 174.600 0.039 0.000 1.115 48 S CA -0.605 57.658 58.200 0.105 0.000 0.985 48 S CB 1.893 65.100 63.200 0.012 0.000 1.133 48 S HN 0.795 nan 8.310 nan 0.000 0.541 49 Q N 1.359 121.177 119.800 0.031 0.000 2.356 49 Q HA 0.278 4.618 4.340 -0.000 0.000 0.270 49 Q C -1.679 174.292 176.000 -0.047 0.000 1.058 49 Q CA -0.710 55.136 55.803 0.071 0.000 0.802 49 Q CB 1.502 30.347 28.738 0.180 0.000 1.303 49 Q HN 0.705 nan 8.270 nan 0.000 0.444 50 D N 5.005 125.349 120.400 -0.094 0.000 2.343 50 D HA 0.095 4.735 4.640 -0.000 0.000 0.255 50 D C -1.570 174.529 176.300 -0.335 0.000 1.187 50 D CA -1.669 52.202 54.000 -0.215 0.000 0.875 50 D CB 1.607 42.350 40.800 -0.095 0.000 1.136 50 D HN 0.426 nan 8.370 nan 0.000 0.469 51 P HA -0.117 nan 4.420 nan 0.000 0.223 51 P C 0.420 177.441 177.300 -0.465 0.000 1.151 51 P CA 0.234 62.711 63.100 -1.039 0.000 0.787 51 P CB 0.309 31.139 31.700 -1.451 0.000 0.788 52 N N 0.880 119.326 118.700 -0.423 0.000 2.411 52 N HA 0.063 4.803 4.740 -0.000 0.000 0.259 52 N C 1.591 176.939 175.510 -0.270 0.000 1.103 52 N CA 0.247 53.044 53.050 -0.422 0.000 0.954 52 N CB 0.567 38.553 38.487 -0.835 0.000 1.085 52 N HN -0.103 nan 8.380 nan 0.000 0.485 53 G N 2.873 111.583 108.800 -0.149 0.000 2.450 53 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 53 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 53 G C 1.019 175.894 174.900 -0.040 0.000 1.130 53 G CA 0.672 45.738 45.100 -0.057 0.000 0.760 53 G HN 0.699 nan 8.290 nan 0.000 0.557 54 Q N -0.359 119.400 119.800 -0.068 0.000 2.472 54 Q HA 0.015 4.355 4.340 -0.000 0.000 0.208 54 Q C -0.090 176.005 176.000 0.159 0.000 0.958 54 Q CA 0.055 55.874 55.803 0.027 0.000 0.932 54 Q CB 0.227 28.988 28.738 0.038 0.000 1.007 54 Q HN 0.466 nan 8.270 nan 0.000 0.508 55 H N 0.587 119.613 119.070 -0.074 0.000 2.652 55 H HA 0.071 4.627 4.556 -0.000 0.000 0.298 55 H C 0.106 175.360 175.328 -0.124 0.000 1.076 55 H CA -0.874 55.115 56.048 -0.099 0.000 1.360 55 H CB 1.042 30.740 29.762 -0.106 0.000 1.421 55 H HN 0.026 nan 8.280 nan 0.000 0.464 56 D N 2.429 122.756 120.400 -0.123 0.000 2.317 56 D HA 0.061 4.701 4.640 -0.000 0.000 0.211 56 D C 1.520 177.679 176.300 -0.234 0.000 0.966 56 D CA 1.096 54.895 54.000 -0.335 0.000 0.876 56 D CB 0.322 40.564 40.800 -0.930 0.000 0.927 56 D HN 0.886 nan 8.370 nan 0.000 0.519 57 G N 0.262 108.997 108.800 -0.108 0.000 2.553 57 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 57 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 57 G C -0.588 174.482 174.900 0.284 0.000 1.277 57 G CA -0.561 44.528 45.100 -0.019 0.000 0.910 57 G HN 0.082 nan 8.290 nan 0.000 0.576 58 F N 2.903 123.012 119.950 0.265 0.000 2.422 58 F HA 0.566 5.093 4.527 -0.000 0.000 0.333 58 F C -1.227 174.958 175.800 0.642 0.000 1.095 58 F CA -2.720 55.509 58.000 0.382 0.000 1.038 58 F CB 1.158 40.281 39.000 0.204 0.000 1.156 58 F HN 0.289 nan 8.300 nan 0.000 0.483 59 P HA 0.180 nan 4.420 nan 0.000 0.271 59 P C -0.664 176.870 177.300 0.391 0.000 1.218 59 P CA -0.002 63.335 63.100 0.396 0.000 0.780 59 P CB 1.799 33.544 31.700 0.075 0.000 0.901 60 V N 3.504 123.560 119.914 0.237 0.000 2.815 60 V HA 0.463 4.583 4.120 -0.000 0.000 0.314 60 V C 0.488 176.593 176.094 0.020 0.000 1.064 60 V CA -0.827 61.517 62.300 0.073 0.000 0.952 60 V CB 2.067 33.864 31.823 -0.042 0.000 1.020 60 V HN 0.554 nan 8.190 nan 0.000 0.439 61 R N 4.329 124.791 120.500 -0.063 0.000 2.360 61 R HA 0.562 4.902 4.340 -0.000 0.000 0.318 61 R C -1.569 174.655 176.300 -0.127 0.000 0.950 61 R CA -0.440 55.628 56.100 -0.052 0.000 0.837 61 R CB 1.027 31.306 30.300 -0.036 0.000 1.165 61 R HN 0.685 nan 8.270 nan 0.000 0.458 62 I N 3.520 124.026 120.570 -0.105 0.000 2.336 62 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 62 I C -0.210 175.840 176.117 -0.111 0.000 0.991 62 I CA -0.393 60.805 61.300 -0.170 0.000 1.227 62 I CB 2.190 40.041 38.000 -0.248 0.000 1.366 62 I HN 0.486 nan 8.210 nan 0.000 0.466 63 T N 6.686 121.186 114.554 -0.090 0.000 2.879 63 T HA 0.342 4.692 4.350 -0.000 0.000 0.290 63 T C -2.591 172.099 174.700 -0.018 0.000 0.993 63 T CA -1.410 60.659 62.100 -0.052 0.000 0.975 63 T CB 1.924 70.767 68.868 -0.042 0.000 0.981 63 T HN 0.193 nan 8.240 nan 0.000 0.439 64 P HA -0.031 nan 4.420 nan 0.000 0.260 64 P C -0.438 176.901 177.300 0.065 0.000 1.172 64 P CA -0.236 62.874 63.100 0.016 0.000 0.760 64 P CB 0.046 31.740 31.700 -0.009 0.000 0.773 65 Y N 4.561 124.842 120.300 -0.032 0.000 2.769 65 Y HA -0.088 4.462 4.550 -0.000 0.000 0.406 65 Y C 1.833 177.722 175.900 -0.019 0.000 1.412 65 Y CA 1.797 59.886 58.100 -0.019 0.000 1.880 65 Y CB -1.266 37.183 38.460 -0.018 0.000 1.287 65 Y HN 0.801 nan 8.280 nan 0.000 0.464 66 G N 3.181 111.826 108.800 -0.257 0.000 3.523 66 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.361 66 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.361 66 G C 0.876 175.702 174.900 -0.123 0.000 1.349 66 G CA 1.503 46.461 45.100 -0.235 0.000 1.173 66 G HN 1.419 nan 8.290 nan 0.000 0.709 67 V N -1.542 118.306 119.914 -0.109 0.000 3.292 67 V HA 0.768 4.888 4.120 -0.000 0.000 0.372 67 V C 1.362 177.442 176.094 -0.023 0.000 1.249 67 V CA 1.141 63.408 62.300 -0.055 0.000 1.378 67 V CB -0.116 31.677 31.823 -0.049 0.000 1.245 67 V HN 1.726 nan 8.190 nan 0.000 0.467 68 A N 0.182 122.993 122.820 -0.015 0.000 2.589 68 A HA 0.624 4.944 4.320 -0.000 0.000 0.283 68 A C -1.778 175.797 177.584 -0.014 0.000 1.187 68 A CA -0.765 51.271 52.037 -0.002 0.000 0.957 68 A CB -0.296 18.718 19.000 0.024 0.000 1.175 68 A HN 0.634 nan 8.150 nan 0.000 0.532 69 P HA 0.300 nan 4.420 nan 0.000 0.269 69 P C 0.692 177.979 177.300 -0.023 0.000 1.209 69 P CA 0.722 63.807 63.100 -0.025 0.000 0.776 69 P CB 1.422 33.106 31.700 -0.027 0.000 0.876 70 S N 0.128 115.813 115.700 -0.025 0.000 5.689 70 S HA 0.035 4.505 4.470 -0.000 0.000 0.127 70 S C 0.548 175.134 174.600 -0.023 0.000 1.086 70 S CA -0.025 58.161 58.200 -0.023 0.000 1.406 70 S CB -0.470 62.717 63.200 -0.022 0.000 2.070 70 S HN 0.441 nan 8.310 nan 0.000 0.631 71 D N 1.056 121.440 120.400 -0.027 0.000 2.431 71 D HA 0.311 4.951 4.640 -0.000 0.000 0.213 71 D C 0.154 176.435 176.300 -0.031 0.000 1.130 71 D CA 0.005 53.989 54.000 -0.027 0.000 0.834 71 D CB 0.162 40.946 40.800 -0.027 0.000 0.985 71 D HN 0.268 nan 8.370 nan 0.000 0.504 72 K N -0.350 120.030 120.400 -0.034 0.000 3.529 72 K HA -0.142 4.178 4.320 -0.000 0.000 0.313 72 K C 0.013 176.583 176.600 -0.050 0.000 1.316 72 K CA 0.466 56.731 56.287 -0.036 0.000 0.988 72 K CB -1.933 30.551 32.500 -0.026 0.000 1.252 72 K HN 0.362 nan 8.250 nan 0.000 0.438 73 I N 1.614 122.147 120.570 -0.062 0.000 2.440 73 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 73 I C 1.042 177.085 176.117 -0.123 0.000 0.995 73 I CA -0.852 60.393 61.300 -0.092 0.000 1.306 73 I CB 0.732 38.679 38.000 -0.089 0.000 1.407 73 I HN -0.033 nan 8.210 nan 0.000 0.501 74 I N 6.280 126.738 120.570 -0.185 0.000 2.321 74 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 74 I C 0.288 176.252 176.117 -0.254 0.000 0.998 74 I CA -0.526 60.639 61.300 -0.225 0.000 1.227 74 I CB 0.652 38.464 38.000 -0.313 0.000 1.368 74 I HN 0.495 nan 8.210 nan 0.000 0.466 75 R N 5.150 125.535 120.500 -0.191 0.000 2.828 75 R HA 0.624 4.964 4.340 -0.000 0.000 0.264 75 R C -0.967 175.243 176.300 -0.151 0.000 1.022 75 R CA -1.230 54.768 56.100 -0.171 0.000 1.021 75 R CB 0.984 31.220 30.300 -0.108 0.000 1.163 75 R HN 0.219 nan 8.270 nan 0.000 0.494 76 L N 0.995 122.153 121.223 -0.110 0.000 2.476 76 L HA 0.008 4.348 4.340 -0.000 0.000 0.264 76 L C 0.554 177.405 176.870 -0.033 0.000 1.224 76 L CA 0.656 55.464 54.840 -0.053 0.000 0.821 76 L CB 0.249 42.320 42.059 0.020 0.000 1.101 76 L HN 0.931 nan 8.230 nan 0.000 0.488 77 S N -0.412 115.283 115.700 -0.009 0.000 3.521 77 S HA -0.177 4.293 4.470 -0.000 0.000 0.362 77 S C 0.281 174.863 174.600 -0.031 0.000 1.044 77 S CA 1.060 59.253 58.200 -0.011 0.000 1.091 77 S CB -1.859 61.339 63.200 -0.003 0.000 0.908 77 S HN 0.756 nan 8.310 nan 0.000 0.473 78 T N 1.725 116.254 114.554 -0.041 0.000 2.893 78 T HA 0.382 4.732 4.350 -0.000 0.000 0.293 78 T C -0.522 174.150 174.700 -0.046 0.000 1.027 78 T CA -0.866 61.207 62.100 -0.045 0.000 0.988 78 T CB 1.348 70.189 68.868 -0.046 0.000 1.043 78 T HN 0.052 nan 8.240 nan 0.000 0.461 79 D N 1.667 122.030 120.400 -0.061 0.000 2.493 79 D HA 0.345 4.985 4.640 -0.000 0.000 0.240 79 D C -0.343 175.971 176.300 0.024 0.000 1.142 79 D CA 0.510 54.450 54.000 -0.100 0.000 0.872 79 D CB 0.682 41.341 40.800 -0.234 0.000 1.173 79 D HN 0.129 nan 8.370 nan 0.000 0.467 80 V N 2.988 122.937 119.914 0.057 0.000 3.087 80 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 80 V C -0.308 175.921 176.094 0.226 0.000 1.187 80 V CA -0.815 61.555 62.300 0.116 0.000 0.999 80 V CB 2.620 34.443 31.823 0.001 0.000 1.049 80 V HN 0.412 nan 8.190 nan 0.000 0.431 81 R N 3.074 123.687 120.500 0.189 0.000 2.668 81 R HA 0.783 5.123 4.340 -0.000 0.000 0.279 81 R C -1.345 174.927 176.300 -0.047 0.000 0.976 81 R CA -0.676 55.537 56.100 0.189 0.000 0.978 81 R CB 2.055 32.444 30.300 0.149 0.000 1.133 81 R HN 0.543 nan 8.270 nan 0.000 0.484 82 I N 0.639 121.089 120.570 -0.200 0.000 2.582 82 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 82 I C -0.639 175.125 176.117 -0.588 0.000 1.066 82 I CA -0.544 60.382 61.300 -0.622 0.000 1.053 82 I CB 2.426 39.597 38.000 -1.381 0.000 1.241 82 I HN 0.472 nan 8.210 nan 0.000 0.421 83 S N 4.276 119.728 115.700 -0.413 0.000 2.536 83 S HA 0.601 5.071 4.470 -0.000 0.000 0.287 83 S C -0.854 173.705 174.600 -0.067 0.000 1.101 83 S CA -0.541 57.584 58.200 -0.126 0.000 0.950 83 S CB 1.624 64.829 63.200 0.009 0.000 1.056 83 S HN 0.262 nan 8.310 nan 0.000 0.481 84 F N 2.458 122.552 119.950 0.239 0.000 2.420 84 F HA 0.369 4.896 4.527 -0.000 0.000 0.352 84 F C 1.139 177.043 175.800 0.173 0.000 1.108 84 F CA -0.549 57.627 58.000 0.293 0.000 1.162 84 F CB 0.659 39.915 39.000 0.426 0.000 1.118 84 F HN 0.230 nan 8.300 nan 0.000 0.510 85 R N 3.673 124.368 120.500 0.325 0.000 2.891 85 R HA 0.616 4.956 4.340 -0.000 0.000 0.248 85 R C -0.567 175.809 176.300 0.127 0.000 1.439 85 R CA -0.359 55.846 56.100 0.174 0.000 1.288 85 R CB -0.330 30.031 30.300 0.101 0.000 1.212 85 R HN 0.654 nan 8.270 nan 0.000 0.605 86 A N 1.638 124.518 122.820 0.100 0.000 2.610 86 A HA 0.430 4.750 4.320 -0.000 0.000 0.291 86 A C -1.908 175.686 177.584 0.017 0.000 1.086 86 A CA -0.842 51.153 52.037 -0.069 0.000 0.677 86 A CB 1.173 19.906 19.000 -0.444 0.000 1.278 86 A HN 0.460 nan 8.150 nan 0.000 0.414 87 Y N 1.284 121.511 120.300 -0.122 0.000 2.334 87 Y HA 0.637 5.187 4.550 -0.000 0.000 0.328 87 Y C 0.439 176.318 175.900 -0.036 0.000 1.130 87 Y CA 0.461 58.531 58.100 -0.050 0.000 1.163 87 Y CB 1.527 39.958 38.460 -0.048 0.000 1.207 87 Y HN 1.007 nan 8.280 nan 0.000 0.471 88 T N 0.532 114.556 114.554 -0.883 0.000 2.906 88 T HA 0.255 4.605 4.350 -0.000 0.000 0.295 88 T C 0.460 174.641 174.700 -0.866 0.000 1.075 88 T CA -0.563 61.142 62.100 -0.660 0.000 1.005 88 T CB 1.477 70.203 68.868 -0.237 0.000 1.136 88 T HN 0.616 nan 8.240 nan 0.000 0.498 89 T N 0.597 114.900 114.554 -0.418 0.000 2.962 89 T HA -0.046 4.304 4.350 -0.000 0.000 0.270 89 T C 1.784 176.413 174.700 -0.119 0.000 1.088 89 T CA 0.883 62.862 62.100 -0.201 0.000 1.127 89 T CB -0.558 68.281 68.868 -0.048 0.000 0.883 89 T HN 0.801 nan 8.240 nan 0.000 0.493 90 c N 0.691 119.224 118.600 -0.112 0.000 2.500 90 c HA 0.280 4.850 4.570 -0.000 0.000 0.273 90 c C 1.399 175.465 174.090 -0.039 0.000 1.428 90 c CA -0.510 55.792 56.329 -0.045 0.000 1.766 90 c CB -1.504 40.996 42.510 -0.018 0.000 1.817 90 c HN 0.631 nan 8.230 nan 0.000 0.543 91 L N 0.295 121.466 121.223 -0.088 0.000 3.739 91 L HA -0.271 4.069 4.340 -0.000 0.000 0.442 91 L C 0.173 177.051 176.870 0.012 0.000 1.241 91 L CA 0.529 55.353 54.840 -0.026 0.000 0.819 91 L CB -1.996 40.079 42.059 0.027 0.000 1.679 91 L HN 0.593 nan 8.230 nan 0.000 0.889 92 Q N -0.952 118.857 119.800 0.014 0.000 2.572 92 Q HA 0.565 4.905 4.340 -0.000 0.000 0.284 92 Q C 0.167 176.211 176.000 0.073 0.000 1.091 92 Q CA -0.679 55.151 55.803 0.046 0.000 0.840 92 Q CB 2.151 30.919 28.738 0.049 0.000 1.433 92 Q HN 0.221 nan 8.270 nan 0.000 0.471 93 S N -0.430 115.326 115.700 0.094 0.000 2.560 93 S HA -0.009 4.461 4.470 -0.000 0.000 0.284 93 S C 0.444 175.146 174.600 0.170 0.000 1.327 93 S CA 0.306 58.580 58.200 0.123 0.000 1.055 93 S CB 0.408 63.684 63.200 0.126 0.000 0.868 93 S HN 0.604 nan 8.310 nan 0.000 0.506 94 T N 3.309 117.984 114.554 0.201 0.000 3.214 94 T HA 0.221 4.571 4.350 -0.000 0.000 0.264 94 T C 0.187 175.112 174.700 0.375 0.000 1.012 94 T CA -0.320 61.957 62.100 0.295 0.000 0.901 94 T CB -0.354 68.689 68.868 0.290 0.000 1.070 94 T HN 0.744 nan 8.240 nan 0.000 0.561 95 E N 0.591 120.981 120.200 0.315 0.000 2.301 95 E HA 0.254 4.604 4.350 -0.000 0.000 0.275 95 E C -0.586 176.324 176.600 0.515 0.000 1.030 95 E CA -0.861 55.735 56.400 0.326 0.000 0.852 95 E CB 0.614 30.452 29.700 0.229 0.000 1.060 95 E HN 0.251 nan 8.360 nan 0.000 0.401 96 W N 2.540 123.948 121.300 0.179 0.000 2.161 96 W HA 0.268 4.928 4.660 -0.000 0.000 0.344 96 W C 0.092 176.921 176.519 0.517 0.000 1.262 96 W CA -0.097 57.375 57.345 0.212 0.000 1.270 96 W CB -0.038 29.364 29.460 -0.096 0.000 1.126 96 W HN 0.646 nan 8.180 nan 0.000 0.598 97 H N -1.086 118.380 119.070 0.659 0.000 3.114 97 H HA 0.388 4.944 4.556 -0.000 0.000 0.325 97 H C -1.647 173.907 175.328 0.378 0.000 1.206 97 H CA -1.176 55.170 56.048 0.496 0.000 1.316 97 H CB 0.198 30.130 29.762 0.283 0.000 1.981 97 H HN 0.265 nan 8.280 nan 0.000 0.527 98 I N 2.317 123.081 120.570 0.324 0.000 2.648 98 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 98 I C 0.136 176.362 176.117 0.181 0.000 1.153 98 I CA 0.425 61.848 61.300 0.205 0.000 1.426 98 I CB 0.267 38.342 38.000 0.126 0.000 1.381 98 I HN 0.747 nan 8.210 nan 0.000 0.571 99 D N 3.848 124.307 120.400 0.100 0.000 2.399 99 D HA 0.052 4.692 4.640 -0.000 0.000 0.241 99 D C 0.877 177.244 176.300 0.111 0.000 1.133 99 D CA 0.440 54.494 54.000 0.090 0.000 0.890 99 D CB 1.170 42.013 40.800 0.072 0.000 1.201 99 D HN 0.611 nan 8.370 nan 0.000 0.432 100 S N 1.638 117.403 115.700 0.108 0.000 2.503 100 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 100 S C 0.560 175.191 174.600 0.052 0.000 0.999 100 S CA -0.087 58.160 58.200 0.079 0.000 0.914 100 S CB 0.287 63.532 63.200 0.075 0.000 0.782 100 S HN 0.485 nan 8.310 nan 0.000 0.520 101 E N 0.722 120.951 120.200 0.048 0.000 2.235 101 E HA 0.564 4.914 4.350 -0.000 0.000 0.265 101 E C -1.082 175.535 176.600 0.029 0.000 0.940 101 E CA -0.772 55.646 56.400 0.030 0.000 0.819 101 E CB 1.601 31.314 29.700 0.022 0.000 1.206 101 E HN 0.218 nan 8.360 nan 0.000 0.409 102 L N 1.123 122.349 121.223 0.005 0.000 2.343 102 L HA 0.602 4.942 4.340 -0.000 0.000 0.275 102 L C -0.246 176.604 176.870 -0.033 0.000 1.056 102 L CA -0.791 54.037 54.840 -0.021 0.000 0.804 102 L CB 1.278 43.311 42.059 -0.042 0.000 1.203 102 L HN 0.521 nan 8.230 nan 0.000 0.440 103 A N 2.818 125.598 122.820 -0.067 0.000 2.311 103 A HA 0.670 4.990 4.320 -0.000 0.000 0.306 103 A C 0.523 177.903 177.584 -0.340 0.000 1.189 103 A CA 0.085 52.007 52.037 -0.192 0.000 0.791 103 A CB 1.210 20.070 19.000 -0.233 0.000 1.172 103 A HN 1.204 nan 8.150 nan 0.000 0.481 104 A N 1.786 124.472 122.820 -0.223 0.000 2.872 104 A HA 0.235 4.555 4.320 -0.000 0.000 0.273 104 A C 1.980 179.476 177.584 -0.147 0.000 1.442 104 A CA 1.672 53.620 52.037 -0.148 0.000 0.801 104 A CB -1.728 17.205 19.000 -0.112 0.000 1.031 104 A HN 3.073 nan 8.150 nan 0.000 0.582 105 G N -2.424 106.302 108.800 -0.124 0.000 2.168 105 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 105 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 105 G C 0.085 174.902 174.900 -0.137 0.000 0.977 105 G CA 1.156 46.195 45.100 -0.101 0.000 0.659 105 G HN 1.392 nan 8.290 nan 0.000 0.533 106 R N -0.780 119.577 120.500 -0.239 0.000 2.711 106 R HA 0.688 5.028 4.340 -0.000 0.000 0.284 106 R C 0.129 176.218 176.300 -0.353 0.000 0.968 106 R CA -0.997 54.899 56.100 -0.340 0.000 0.924 106 R CB 1.447 31.251 30.300 -0.826 0.000 1.162 106 R HN 0.208 nan 8.270 nan 0.000 0.465 107 R N 1.938 122.318 120.500 -0.199 0.000 2.255 107 R HA 0.269 4.609 4.340 -0.000 0.000 0.326 107 R C -0.995 175.239 176.300 -0.110 0.000 0.986 107 R CA -0.307 55.734 56.100 -0.099 0.000 0.847 107 R CB 0.525 30.834 30.300 0.015 0.000 1.111 107 R HN 0.677 nan 8.270 nan 0.000 0.452 108 H N 1.159 120.356 119.070 0.211 0.000 2.737 108 H HA 0.353 4.909 4.556 -0.000 0.000 0.358 108 H C -0.746 174.686 175.328 0.172 0.000 1.187 108 H CA -0.826 55.383 56.048 0.269 0.000 1.221 108 H CB 1.938 31.919 29.762 0.365 0.000 1.799 108 H HN 0.410 nan 8.280 nan 0.000 0.568 109 V N 2.375 122.465 119.914 0.293 0.000 2.439 109 V HA 0.521 4.641 4.120 -0.000 0.000 0.282 109 V C -0.094 176.011 176.094 0.018 0.000 1.039 109 V CA -0.272 62.120 62.300 0.152 0.000 0.913 109 V CB -0.405 31.517 31.823 0.166 0.000 0.983 109 V HN 0.741 nan 8.190 nan 0.000 0.460 110 I N 3.219 123.696 120.570 -0.155 0.000 3.522 110 I HA 0.807 4.977 4.170 -0.000 0.000 0.292 110 I C 0.139 176.135 176.117 -0.202 0.000 1.147 110 I CA -0.701 60.445 61.300 -0.255 0.000 1.032 110 I CB 1.954 39.705 38.000 -0.416 0.000 1.337 110 I HN 0.554 nan 8.210 nan 0.000 0.496 111 T N -0.541 113.950 114.554 -0.106 0.000 2.807 111 T HA 0.711 5.061 4.350 -0.000 0.000 0.277 111 T C -0.144 174.646 174.700 0.151 0.000 1.006 111 T CA 0.464 62.627 62.100 0.104 0.000 1.006 111 T CB 1.313 70.269 68.868 0.147 0.000 1.274 111 T HN 1.410 nan 8.240 nan 0.000 0.569 112 G N 1.600 110.524 108.800 0.206 0.000 2.698 112 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.233 112 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.233 112 G C -2.861 172.168 174.900 0.215 0.000 1.352 112 G CA -1.083 44.120 45.100 0.173 0.000 0.879 112 G HN 0.697 nan 8.290 nan 0.000 0.567 113 P HA 0.351 nan 4.420 nan 0.000 0.265 113 P C 0.257 177.569 177.300 0.021 0.000 1.193 113 P CA -0.420 62.714 63.100 0.056 0.000 0.765 113 P CB 0.828 32.552 31.700 0.040 0.000 0.823 114 V N 5.049 124.863 119.914 -0.165 0.000 2.381 114 V HA -0.012 4.108 4.120 -0.000 0.000 0.257 114 V C 1.886 177.939 176.094 -0.068 0.000 1.057 114 V CA 0.356 62.474 62.300 -0.302 0.000 1.013 114 V CB -0.064 31.540 31.823 -0.365 0.000 1.069 114 V HN 0.636 nan 8.190 nan 0.000 0.484 115 K N 3.143 123.557 120.400 0.024 0.000 2.001 115 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 115 K C 0.282 176.892 176.600 0.015 0.000 1.050 115 K CA 1.688 57.992 56.287 0.029 0.000 0.934 115 K CB 0.192 32.721 32.500 0.049 0.000 0.718 115 K HN 0.665 nan 8.250 nan 0.000 0.443 116 D N 1.261 121.674 120.400 0.022 0.000 2.432 116 D HA 0.246 4.886 4.640 -0.000 0.000 0.265 116 D C -2.513 173.793 176.300 0.010 0.000 1.160 116 D CA -1.407 52.602 54.000 0.016 0.000 0.911 116 D CB 1.401 42.215 40.800 0.024 0.000 1.052 116 D HN 0.083 nan 8.370 nan 0.000 0.508 117 P HA -0.004 nan 4.420 nan 0.000 0.262 117 P C 0.236 177.538 177.300 0.005 0.000 1.182 117 P CA 0.033 63.127 63.100 -0.009 0.000 0.761 117 P CB 0.610 32.301 31.700 -0.014 0.000 0.795 118 S N 3.566 119.271 115.700 0.010 0.000 2.632 118 S HA 0.341 4.811 4.470 -0.000 0.000 0.267 118 S C -1.593 173.014 174.600 0.011 0.000 1.276 118 S CA -0.997 57.212 58.200 0.015 0.000 0.998 118 S CB 0.438 63.650 63.200 0.019 0.000 0.953 118 S HN 0.203 nan 8.310 nan 0.000 0.547 119 P HA -0.099 nan 4.420 nan 0.000 0.216 119 P C 1.776 179.082 177.300 0.010 0.000 1.150 119 P CA 1.619 64.725 63.100 0.009 0.000 0.837 119 P CB -0.175 31.530 31.700 0.008 0.000 0.786 120 S N -1.456 114.250 115.700 0.011 0.000 2.423 120 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 120 S C 1.862 176.481 174.600 0.030 0.000 1.014 120 S CA 0.869 59.077 58.200 0.013 0.000 0.965 120 S CB -1.703 61.497 63.200 0.000 0.000 0.785 120 S HN 0.299 nan 8.310 nan 0.000 0.495 121 G N 1.726 110.543 108.800 0.027 0.000 2.203 121 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 121 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 121 G C 0.568 175.514 174.900 0.077 0.000 1.012 121 G CA 0.461 45.584 45.100 0.038 0.000 0.749 121 G HN 0.587 nan 8.290 nan 0.000 0.512 122 R N -0.459 120.070 120.500 0.048 0.000 2.449 122 R HA 0.218 4.558 4.340 -0.000 0.000 0.262 122 R C 1.576 177.859 176.300 -0.028 0.000 1.006 122 R CA 0.392 56.504 56.100 0.019 0.000 1.104 122 R CB 0.068 30.325 30.300 -0.072 0.000 1.206 122 R HN 0.427 nan 8.270 nan 0.000 0.538 123 E N 0.869 121.083 120.200 0.023 0.000 2.204 123 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 123 E C 1.080 177.715 176.600 0.058 0.000 0.990 123 E CA 1.106 57.534 56.400 0.047 0.000 0.821 123 E CB -0.057 29.711 29.700 0.112 0.000 0.750 123 E HN 0.385 nan 8.360 nan 0.000 0.477 124 N N 0.332 119.110 118.700 0.131 0.000 2.314 124 N HA 0.099 4.839 4.740 -0.000 0.000 0.200 124 N C -0.425 175.189 175.510 0.173 0.000 1.135 124 N CA 0.196 53.412 53.050 0.276 0.000 0.835 124 N CB 0.185 38.880 38.487 0.347 0.000 0.989 124 N HN 0.034 nan 8.380 nan 0.000 0.478 125 A N 0.322 123.027 122.820 -0.192 0.000 2.289 125 A HA 0.642 4.962 4.320 -0.000 0.000 0.298 125 A C -0.955 176.306 177.584 -0.539 0.000 1.208 125 A CA -0.419 51.387 52.037 -0.384 0.000 0.845 125 A CB 0.082 18.657 19.000 -0.708 0.000 1.125 125 A HN 0.192 nan 8.150 nan 0.000 0.517 126 F N 0.846 120.770 119.950 -0.044 0.000 2.654 126 F HA 0.767 5.294 4.527 -0.000 0.000 0.334 126 F C 0.622 176.398 175.800 -0.041 0.000 1.078 126 F CA -0.554 57.449 58.000 0.005 0.000 0.986 126 F CB 2.118 41.156 39.000 0.062 0.000 1.362 126 F HN 0.529 nan 8.300 nan 0.000 0.498 127 R N 0.658 121.276 120.500 0.196 0.000 2.707 127 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 127 R C -1.840 174.523 176.300 0.106 0.000 1.011 127 R CA -0.877 55.273 56.100 0.083 0.000 0.893 127 R CB 2.811 33.131 30.300 0.032 0.000 1.233 127 R HN 0.510 nan 8.270 nan 0.000 0.464 128 I N 1.889 122.486 120.570 0.045 0.000 2.404 128 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 128 I C -0.192 175.981 176.117 0.093 0.000 0.992 128 I CA -0.546 60.795 61.300 0.067 0.000 1.149 128 I CB 1.680 39.631 38.000 -0.082 0.000 1.315 128 I HN 0.350 nan 8.210 nan 0.000 0.446 129 E N 5.090 125.411 120.200 0.201 0.000 2.408 129 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 129 E C -1.197 175.615 176.600 0.353 0.000 0.935 129 E CA -1.056 55.474 56.400 0.218 0.000 0.775 129 E CB 2.322 32.105 29.700 0.137 0.000 1.277 129 E HN 0.372 nan 8.360 nan 0.000 0.455 130 K N 0.905 121.472 120.400 0.279 0.000 2.326 130 K HA 0.039 4.359 4.320 -0.000 0.000 0.275 130 K C 0.632 177.334 176.600 0.169 0.000 1.018 130 K CA 0.058 56.460 56.287 0.192 0.000 0.962 130 K CB 0.682 33.250 32.500 0.114 0.000 0.953 130 K HN 0.532 nan 8.250 nan 0.000 0.475 131 Y N 1.806 122.122 120.300 0.027 0.000 2.263 131 Y HA -0.164 4.386 4.550 -0.000 0.000 0.292 131 Y C 0.920 176.848 175.900 0.048 0.000 1.130 131 Y CA 1.219 59.349 58.100 0.050 0.000 1.179 131 Y CB 0.434 38.915 38.460 0.034 0.000 0.998 131 Y HN 0.630 nan 8.280 nan 0.000 0.532 132 S N -2.122 113.560 115.700 -0.031 0.000 2.732 132 S HA 0.523 4.993 4.470 -0.000 0.000 0.293 132 S C 0.913 175.501 174.600 -0.021 0.000 1.159 132 S CA -0.479 57.659 58.200 -0.104 0.000 0.847 132 S CB 0.891 64.060 63.200 -0.052 0.000 1.169 132 S HN 0.246 nan 8.310 nan 0.000 0.501 133 G N -0.223 108.564 108.800 -0.023 0.000 2.848 133 G HA2 0.429 4.389 3.960 -0.000 0.000 0.208 133 G HA3 0.429 4.389 3.960 -0.000 0.000 0.208 133 G C 0.551 175.458 174.900 0.012 0.000 1.152 133 G CA 0.258 45.358 45.100 -0.000 0.000 0.789 133 G HN 1.144 nan 8.290 nan 0.000 0.531 134 A N -0.080 122.749 122.820 0.014 0.000 2.332 134 A HA 0.536 4.856 4.320 -0.000 0.000 0.258 134 A C 1.172 178.764 177.584 0.013 0.000 1.087 134 A CA -0.167 51.877 52.037 0.012 0.000 0.802 134 A CB 0.646 19.654 19.000 0.014 0.000 1.042 134 A HN 0.141 nan 8.150 nan 0.000 0.489 135 E N -0.100 120.098 120.200 -0.004 0.000 2.208 135 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 135 E C 0.983 177.543 176.600 -0.067 0.000 0.988 135 E CA 0.933 57.325 56.400 -0.013 0.000 0.828 135 E CB -0.589 29.089 29.700 -0.036 0.000 0.763 135 E HN 0.683 nan 8.360 nan 0.000 0.478 136 V N 0.645 120.507 119.914 -0.087 0.000 2.953 136 V HA -0.095 4.025 4.120 -0.000 0.000 0.304 136 V C 0.089 176.133 176.094 -0.083 0.000 1.138 136 V CA 0.015 62.231 62.300 -0.139 0.000 1.266 136 V CB 0.384 32.160 31.823 -0.079 0.000 0.923 136 V HN 0.171 nan 8.190 nan 0.000 0.505 137 H N 3.189 122.191 119.070 -0.113 0.000 2.820 137 H HA 0.554 5.110 4.556 -0.000 0.000 0.248 137 H C -0.135 174.963 175.328 -0.384 0.000 1.714 137 H CA -0.171 55.750 56.048 -0.213 0.000 1.334 137 H CB -0.441 29.360 29.762 0.066 0.000 1.693 137 H HN 0.831 nan 8.280 nan 0.000 0.548 138 E N 1.987 121.903 120.200 -0.474 0.000 2.246 138 E HA 0.342 4.692 4.350 -0.000 0.000 0.266 138 E C -0.824 175.473 176.600 -0.506 0.000 0.880 138 E CA -0.632 55.554 56.400 -0.357 0.000 0.762 138 E CB 1.983 31.601 29.700 -0.138 0.000 1.180 138 E HN 0.305 nan 8.360 nan 0.000 0.416 139 Y N 0.869 121.233 120.300 0.107 0.000 2.686 139 Y HA 0.519 5.069 4.550 -0.000 0.000 0.330 139 Y C 0.039 176.008 175.900 0.114 0.000 1.082 139 Y CA -1.031 57.160 58.100 0.152 0.000 1.158 139 Y CB 1.479 40.073 38.460 0.223 0.000 1.333 139 Y HN 0.340 nan 8.280 nan 0.000 0.519 140 K N 0.172 120.780 120.400 0.347 0.000 2.512 140 K HA 0.794 5.114 4.320 -0.000 0.000 0.263 140 K C -2.138 174.605 176.600 0.238 0.000 0.966 140 K CA -0.839 55.599 56.287 0.251 0.000 0.851 140 K CB 1.990 34.664 32.500 0.289 0.000 1.395 140 K HN 0.573 nan 8.250 nan 0.000 0.440 141 L N 1.958 123.310 121.223 0.216 0.000 2.334 141 L HA 0.586 4.926 4.340 -0.000 0.000 0.276 141 L C -0.372 176.632 176.870 0.222 0.000 1.014 141 L CA -0.948 54.038 54.840 0.244 0.000 0.815 141 L CB 1.722 43.960 42.059 0.298 0.000 1.268 141 L HN 0.540 nan 8.230 nan 0.000 0.428 142 M N 1.453 121.202 119.600 0.249 0.000 2.518 142 M HA 0.339 4.819 4.480 -0.000 0.000 0.300 142 M C -0.641 175.813 176.300 0.258 0.000 1.175 142 M CA -0.455 54.956 55.300 0.185 0.000 0.890 142 M CB 2.329 34.979 32.600 0.083 0.000 1.710 142 M HN 0.499 nan 8.290 nan 0.000 0.453 143 S N 1.112 116.902 115.700 0.149 0.000 2.438 143 S HA 0.420 4.890 4.470 -0.000 0.000 0.293 143 S C -0.864 173.665 174.600 -0.117 0.000 1.141 143 S CA -0.488 57.660 58.200 -0.086 0.000 1.080 143 S CB 0.167 63.368 63.200 0.001 0.000 0.978 143 S HN 0.818 nan 8.310 nan 0.000 0.479 144 c N 5.327 123.789 118.600 -0.230 0.000 2.787 144 c HA 0.551 5.121 4.570 -0.000 0.000 0.265 144 c C 1.520 175.498 174.090 -0.187 0.000 1.190 144 c CA -0.815 55.420 56.329 -0.158 0.000 1.616 144 c CB -0.588 41.831 42.510 -0.152 0.000 1.732 144 c HN 1.065 nan 8.230 nan 0.000 0.433 145 G N 0.788 109.517 108.800 -0.119 0.000 2.670 145 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.219 145 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.219 145 G C 1.045 175.907 174.900 -0.064 0.000 1.342 145 G CA 0.738 45.783 45.100 -0.092 0.000 0.902 145 G HN 0.526 nan 8.290 nan 0.000 0.553 146 D N -0.934 119.469 120.400 0.005 0.000 2.202 146 D HA 0.071 4.711 4.640 -0.000 0.000 0.214 146 D C 0.172 176.438 176.300 -0.057 0.000 0.967 146 D CA 0.549 54.555 54.000 0.010 0.000 0.871 146 D CB 0.437 41.322 40.800 0.141 0.000 1.020 146 D HN 0.219 nan 8.370 nan 0.000 0.474 147 W N 0.136 121.408 121.300 -0.047 0.000 2.820 147 W HA 0.350 5.010 4.660 -0.000 0.000 0.350 147 W C -0.595 175.891 176.519 -0.055 0.000 1.116 147 W CA -0.694 56.625 57.345 -0.043 0.000 1.146 147 W CB 1.249 30.692 29.460 -0.029 0.000 1.433 147 W HN -0.214 nan 8.180 nan 0.000 0.561 148 c N 2.103 120.837 118.600 0.224 0.000 2.330 148 c HA 0.507 5.077 4.570 -0.000 0.000 0.344 148 c C -0.330 173.825 174.090 0.109 0.000 1.273 148 c CA -0.527 55.863 56.329 0.102 0.000 1.879 148 c CB -0.244 42.297 42.510 0.052 0.000 2.376 148 c HN 0.449 nan 8.230 nan 0.000 0.534 149 Q N 2.087 121.919 119.800 0.054 0.000 2.337 149 Q HA 0.331 4.671 4.340 -0.000 0.000 0.270 149 Q C -1.089 174.887 176.000 -0.039 0.000 1.043 149 Q CA -0.578 55.233 55.803 0.014 0.000 0.794 149 Q CB 1.986 30.746 28.738 0.037 0.000 1.281 149 Q HN 0.649 nan 8.270 nan 0.000 0.446 150 D N 2.297 122.577 120.400 -0.199 0.000 2.399 150 D HA 0.207 4.847 4.640 -0.000 0.000 0.241 150 D C -0.336 175.868 176.300 -0.160 0.000 1.133 150 D CA 0.339 54.124 54.000 -0.358 0.000 0.890 150 D CB 1.115 41.210 40.800 -1.176 0.000 1.201 150 D HN 0.304 nan 8.370 nan 0.000 0.432 151 L N 0.682 121.900 121.223 -0.009 0.000 2.334 151 L HA 0.674 5.014 4.340 -0.000 0.000 0.273 151 L C 0.849 177.807 176.870 0.148 0.000 1.013 151 L CA -0.624 54.274 54.840 0.097 0.000 0.816 151 L CB 1.998 44.162 42.059 0.174 0.000 1.278 151 L HN 0.381 nan 8.230 nan 0.000 0.431 152 G N 0.472 109.300 108.800 0.047 0.000 2.766 152 G HA2 0.613 4.573 3.960 -0.000 0.000 0.288 152 G HA3 0.613 4.573 3.960 -0.000 0.000 0.288 152 G C -1.661 173.099 174.900 -0.233 0.000 1.408 152 G CA -0.507 44.580 45.100 -0.022 0.000 0.852 152 G HN 0.479 nan 8.290 nan 0.000 0.487 153 V N -1.133 118.577 119.914 -0.339 0.000 2.555 153 V HA 0.782 4.902 4.120 -0.000 0.000 0.302 153 V C -1.220 174.622 176.094 -0.420 0.000 1.038 153 V CA -1.167 60.918 62.300 -0.357 0.000 0.887 153 V CB 1.245 32.876 31.823 -0.320 0.000 0.991 153 V HN 0.461 nan 8.190 nan 0.000 0.434 154 F N 5.635 125.518 119.950 -0.111 0.000 2.466 154 F HA 0.539 5.066 4.527 -0.000 0.000 0.363 154 F C 1.556 177.148 175.800 -0.348 0.000 1.109 154 F CA -0.162 57.758 58.000 -0.132 0.000 1.161 154 F CB 0.759 39.802 39.000 0.073 0.000 1.117 154 F HN 0.503 nan 8.300 nan 0.000 0.539 155 R N 1.268 121.519 120.500 -0.414 0.000 2.388 155 R HA 0.019 4.359 4.340 -0.000 0.000 0.247 155 R C 0.560 176.625 176.300 -0.393 0.000 0.931 155 R CA 0.187 55.706 56.100 -0.968 0.000 1.082 155 R CB -0.074 29.425 30.300 -1.335 0.000 1.135 155 R HN 0.576 nan 8.270 nan 0.000 0.525 156 D N 0.242 120.577 120.400 -0.109 0.000 2.319 156 D HA -0.039 4.601 4.640 -0.000 0.000 0.230 156 D C 0.719 177.047 176.300 0.046 0.000 1.094 156 D CA -0.138 53.858 54.000 -0.007 0.000 0.856 156 D CB -0.096 40.705 40.800 0.003 0.000 0.915 156 D HN 0.104 nan 8.370 nan 0.000 0.517 157 L N -1.989 119.291 121.223 0.095 0.000 4.232 157 L HA -0.275 4.065 4.340 -0.000 0.000 0.415 157 L C 0.089 176.942 176.870 -0.028 0.000 1.168 157 L CA 0.319 55.187 54.840 0.047 0.000 0.966 157 L CB -1.605 40.483 42.059 0.048 0.000 2.052 157 L HN 0.025 nan 8.230 nan 0.000 0.887 158 K N 0.711 121.106 120.400 -0.008 0.000 2.379 158 K HA 0.421 4.741 4.320 -0.000 0.000 0.284 158 K C 1.150 177.645 176.600 -0.175 0.000 1.044 158 K CA 1.157 57.430 56.287 -0.024 0.000 0.974 158 K CB 0.865 33.394 32.500 0.047 0.000 0.962 158 K HN 0.281 nan 8.250 nan 0.000 0.474 159 G N 2.219 110.819 108.800 -0.333 0.000 2.175 159 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 159 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 159 G C 0.771 175.504 174.900 -0.279 0.000 0.982 159 G CA 0.152 44.799 45.100 -0.756 0.000 0.641 159 G HN 1.336 nan 8.290 nan 0.000 0.527 160 G N -1.643 107.057 108.800 -0.166 0.000 2.195 160 G HA2 0.431 4.391 3.960 -0.000 0.000 0.224 160 G HA3 0.431 4.391 3.960 -0.000 0.000 0.224 160 G C 0.604 175.375 174.900 -0.214 0.000 0.990 160 G CA 1.062 46.086 45.100 -0.127 0.000 0.639 160 G HN 2.608 nan 8.290 nan 0.000 0.514 161 A N -1.716 120.841 122.820 -0.439 0.000 2.511 161 A HA 0.597 4.917 4.320 -0.000 0.000 0.293 161 A C -1.590 175.498 177.584 -0.827 0.000 1.098 161 A CA -0.357 51.286 52.037 -0.656 0.000 0.643 161 A CB 0.190 18.743 19.000 -0.744 0.000 1.302 161 A HN 0.900 nan 8.150 nan 0.000 0.446 162 W N 0.413 121.232 121.300 -0.802 0.000 2.311 162 W HA 0.652 5.312 4.660 -0.000 0.000 0.310 162 W C -1.067 175.034 176.519 -0.697 0.000 1.274 162 W CA -0.534 56.475 57.345 -0.560 0.000 1.215 162 W CB 0.243 29.516 29.460 -0.313 0.000 1.227 162 W HN 0.375 nan 8.180 nan 0.000 0.523 163 F N 2.907 122.975 119.950 0.198 0.000 2.546 163 F HA 0.428 4.955 4.527 -0.000 0.000 0.320 163 F C 0.208 176.140 175.800 0.219 0.000 1.076 163 F CA -1.391 56.700 58.000 0.151 0.000 0.928 163 F CB 1.025 40.015 39.000 -0.017 0.000 1.189 163 F HN -0.102 nan 8.300 nan 0.000 0.465 164 L N 2.013 123.438 121.223 0.337 0.000 2.349 164 L HA 0.741 5.081 4.340 -0.000 0.000 0.275 164 L C 0.184 177.210 176.870 0.260 0.000 1.115 164 L CA 0.375 55.306 54.840 0.152 0.000 0.820 164 L CB 0.690 42.752 42.059 0.005 0.000 1.135 164 L HN 0.870 nan 8.230 nan 0.000 0.445 165 G N 2.417 111.263 108.800 0.077 0.000 2.428 165 G HA2 0.453 4.413 3.960 -0.000 0.000 0.304 165 G HA3 0.453 4.413 3.960 -0.000 0.000 0.304 165 G C -1.541 173.331 174.900 -0.046 0.000 1.303 165 G CA -0.122 45.047 45.100 0.115 0.000 0.825 165 G HN 0.746 nan 8.290 nan 0.000 0.484 166 A N 0.180 123.019 122.820 0.031 0.000 2.539 166 A HA 0.710 5.030 4.320 -0.000 0.000 0.306 166 A C 0.379 177.947 177.584 -0.026 0.000 1.392 166 A CA 0.832 52.888 52.037 0.032 0.000 1.060 166 A CB -0.370 18.674 19.000 0.073 0.000 1.134 166 A HN 1.626 nan 8.150 nan 0.000 0.542 167 T N 0.924 115.415 114.554 -0.105 0.000 2.775 167 T HA 0.322 4.672 4.350 -0.000 0.000 0.320 167 T C -1.512 173.153 174.700 -0.059 0.000 1.597 167 T CA -0.624 61.382 62.100 -0.156 0.000 1.022 167 T CB 1.109 69.569 68.868 -0.680 0.000 1.485 167 T HN 0.563 nan 8.240 nan 0.000 0.494 168 E N 2.207 122.339 120.200 -0.113 0.000 2.248 168 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 168 E C -2.202 174.257 176.600 -0.235 0.000 1.008 168 E CA -1.824 54.426 56.400 -0.251 0.000 0.856 168 E CB 1.577 31.102 29.700 -0.291 0.000 1.120 168 E HN 0.451 nan 8.360 nan 0.000 0.397 169 P HA 0.187 nan 4.420 nan 0.000 0.286 169 P C -0.813 176.392 177.300 -0.158 0.000 1.261 169 P CA -0.417 62.500 63.100 -0.304 0.000 0.821 169 P CB 0.389 31.937 31.700 -0.253 0.000 1.013 170 Y N 0.565 120.868 120.300 0.005 0.000 2.712 170 Y HA 0.040 4.590 4.550 -0.000 0.000 0.333 170 Y C 1.369 177.299 175.900 0.050 0.000 1.225 170 Y CA 0.237 58.374 58.100 0.063 0.000 1.499 170 Y CB -0.649 37.919 38.460 0.180 0.000 1.288 170 Y HN 0.456 nan 8.280 nan 0.000 0.575 171 H N 2.631 121.763 119.070 0.103 0.000 2.800 171 H HA 0.306 4.862 4.556 -0.000 0.000 0.291 171 H C -0.875 174.458 175.328 0.008 0.000 1.076 171 H CA -0.699 55.351 56.048 0.004 0.000 1.452 171 H CB 0.551 30.322 29.762 0.015 0.000 1.461 171 H HN 0.506 nan 8.280 nan 0.000 0.488 172 V N 7.622 127.411 119.914 -0.208 0.000 2.385 172 V HA 0.364 4.484 4.120 -0.000 0.000 0.269 172 V C -0.534 175.327 176.094 -0.389 0.000 1.043 172 V CA -0.268 61.841 62.300 -0.317 0.000 0.906 172 V CB 0.475 31.982 31.823 -0.527 0.000 0.995 172 V HN 0.587 nan 8.190 nan 0.000 0.467 173 V N 6.432 126.159 119.914 -0.312 0.000 2.994 173 V HA 0.683 4.803 4.120 -0.000 0.000 0.318 173 V C -0.280 175.680 176.094 -0.224 0.000 1.085 173 V CA -0.315 61.771 62.300 -0.358 0.000 0.998 173 V CB 2.257 33.832 31.823 -0.414 0.000 1.063 173 V HN 0.710 nan 8.190 nan 0.000 0.447 174 V N 2.830 122.565 119.914 -0.298 0.000 2.925 174 V HA 0.615 4.734 4.120 -0.000 0.000 0.311 174 V C -1.660 174.260 176.094 -0.289 0.000 1.104 174 V CA -0.556 61.673 62.300 -0.118 0.000 0.954 174 V CB 2.162 33.988 31.823 0.005 0.000 1.022 174 V HN 0.669 nan 8.190 nan 0.000 0.427 175 F N 4.772 124.810 119.950 0.146 0.000 2.427 175 F HA 0.594 5.121 4.527 -0.000 0.000 0.346 175 F C 0.190 176.105 175.800 0.192 0.000 1.120 175 F CA -0.462 57.608 58.000 0.116 0.000 1.033 175 F CB 1.533 40.478 39.000 -0.091 0.000 1.126 175 F HN 0.282 nan 8.300 nan 0.000 0.462 176 K N 3.289 123.944 120.400 0.424 0.000 2.206 176 K HA 0.348 4.668 4.320 -0.000 0.000 0.264 176 K C -0.555 176.258 176.600 0.356 0.000 0.967 176 K CA -0.935 55.570 56.287 0.364 0.000 0.844 176 K CB 1.168 33.885 32.500 0.362 0.000 1.099 176 K HN 0.546 nan 8.250 nan 0.000 0.441 177 K N 2.340 122.894 120.400 0.257 0.000 2.416 177 K HA 0.132 4.452 4.320 -0.000 0.000 0.283 177 K C -0.931 175.578 176.600 -0.150 0.000 1.037 177 K CA 0.020 56.312 56.287 0.008 0.000 0.995 177 K CB 0.752 33.274 32.500 0.038 0.000 0.938 177 K HN 0.630 nan 8.250 nan 0.000 0.475 178 A N 5.693 128.253 122.820 -0.433 0.000 2.311 178 A HA 0.613 4.933 4.320 -0.000 0.000 0.334 178 A C -2.477 174.916 177.584 -0.319 0.000 1.139 178 A CA -1.820 49.876 52.037 -0.569 0.000 0.830 178 A CB 0.613 18.883 19.000 -1.218 0.000 1.234 178 A HN 0.605 nan 8.150 nan 0.000 0.483 179 P HA 0.249 nan 4.420 nan 0.000 0.271 179 P C -2.430 174.805 177.300 -0.108 0.000 1.218 179 P CA -0.685 62.361 63.100 -0.090 0.000 0.780 179 P CB -0.001 31.694 31.700 -0.008 0.000 0.901 180 P HA 0.160 nan 4.420 nan 0.000 0.268 180 P C -2.151 175.123 177.300 -0.044 0.000 1.204 180 P CA 0.258 63.313 63.100 -0.075 0.000 0.768 180 P CB 1.555 33.220 31.700 -0.059 0.000 0.842 181 A N 0.000 122.797 122.820 -0.038 0.000 2.254 181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 181 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 181 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486