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 3i2a_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSHMDDDLVD AEGNLVENGG TYYLLPHIWA HGGGIETAKT GNEPcPLTVV DATA SEQUENCE RSPNEVSKGE PIRISSPYRI RFIPRGSLVA LGFANPPScA ASPWWTVVDS DATA SEQUENCE PQGPAVKLSQ QKLPEKDILV FKFEKVSHSN IHVYKLLYcQ HDEEDVKcDQ DATA SEQUENCE YIGIHRDRNG NRRLVVTEEN PLELVLLKAK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.560 174.900 -0.566 0.000 0.946 0 G CA 0.000 44.751 45.100 -0.581 0.000 0.502 1 S N 1.012 116.478 115.700 -0.391 0.000 2.325 1 S HA 0.370 4.840 4.470 -0.000 0.000 0.213 1 S C 0.907 175.455 174.600 -0.088 0.000 1.031 1 S CA 1.634 59.732 58.200 -0.170 0.000 0.984 1 S CB -0.510 62.650 63.200 -0.067 0.000 0.939 1 S HN 1.414 nan 8.310 nan 0.000 0.438 2 H N -1.388 117.687 119.070 0.008 0.000 4.280 2 H HA -0.102 4.454 4.556 -0.000 0.000 0.273 2 H C 0.636 175.966 175.328 0.003 0.000 0.628 2 H CA 0.402 56.454 56.048 0.007 0.000 0.758 2 H CB -0.250 29.519 29.762 0.012 0.000 1.166 2 H HN 0.598 nan 8.280 nan 0.000 0.310 3 M N 2.446 122.119 119.600 0.121 0.000 2.460 3 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 3 M C 0.560 176.867 176.300 0.013 0.000 1.071 3 M CA 2.082 57.401 55.300 0.033 0.000 1.096 3 M CB 0.014 32.609 32.600 -0.008 0.000 1.408 3 M HN 0.565 nan 8.290 nan 0.000 0.463 4 D N 0.780 121.208 120.400 0.046 0.000 2.378 4 D HA -0.096 4.544 4.640 -0.000 0.000 0.227 4 D C 0.655 177.005 176.300 0.083 0.000 1.012 4 D CA 0.871 54.897 54.000 0.043 0.000 0.905 4 D CB -0.100 40.711 40.800 0.019 0.000 0.895 4 D HN 0.492 nan 8.370 nan 0.000 0.532 5 D N -0.143 120.310 120.400 0.089 0.000 2.346 5 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 5 D C 0.022 176.352 176.300 0.050 0.000 1.001 5 D CA 0.308 54.360 54.000 0.087 0.000 0.871 5 D CB 0.208 41.057 40.800 0.082 0.000 0.943 5 D HN 0.062 nan 8.370 nan 0.000 0.518 6 D N 0.312 120.715 120.400 0.005 0.000 2.341 6 D HA 0.130 4.770 4.640 -0.000 0.000 0.245 6 D C 0.502 176.746 176.300 -0.092 0.000 1.106 6 D CA -0.194 53.779 54.000 -0.045 0.000 0.905 6 D CB 0.949 41.696 40.800 -0.088 0.000 1.202 6 D HN 0.021 nan 8.370 nan 0.000 0.426 7 L N 1.035 122.154 121.223 -0.173 0.000 2.461 7 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 7 L C 0.061 176.764 176.870 -0.278 0.000 1.197 7 L CA -0.282 54.369 54.840 -0.314 0.000 0.836 7 L CB 0.440 42.130 42.059 -0.614 0.000 1.105 7 L HN -0.025 nan 8.230 nan 0.000 0.477 8 V N 0.714 120.487 119.914 -0.234 0.000 2.735 8 V HA 0.274 4.394 4.120 -0.000 0.000 0.310 8 V C -0.513 175.495 176.094 -0.143 0.000 1.061 8 V CA -0.908 61.210 62.300 -0.305 0.000 0.913 8 V CB 2.172 33.568 31.823 -0.712 0.000 1.005 8 V HN 0.866 nan 8.190 nan 0.000 0.428 9 D N 2.984 123.337 120.400 -0.079 0.000 2.432 9 D HA 0.438 5.078 4.640 -0.000 0.000 0.258 9 D C 1.123 177.470 176.300 0.078 0.000 1.146 9 D CA -0.069 53.952 54.000 0.035 0.000 1.015 9 D CB 1.292 42.187 40.800 0.159 0.000 1.107 9 D HN 0.560 nan 8.370 nan 0.000 0.529 10 A N -0.419 122.465 122.820 0.106 0.000 2.186 10 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 10 A C 1.506 179.140 177.584 0.082 0.000 1.159 10 A CA 1.237 53.331 52.037 0.096 0.000 0.680 10 A CB -0.763 18.295 19.000 0.097 0.000 0.787 10 A HN 0.661 nan 8.150 nan 0.000 0.467 11 E N -1.880 118.366 120.200 0.075 0.000 2.476 11 E HA 0.324 4.674 4.350 -0.000 0.000 0.196 11 E C 0.984 177.609 176.600 0.042 0.000 1.029 11 E CA 0.242 56.675 56.400 0.056 0.000 0.896 11 E CB 0.158 29.889 29.700 0.051 0.000 1.012 11 E HN 0.665 nan 8.360 nan 0.000 0.475 12 G N 1.752 110.576 108.800 0.040 0.000 2.136 12 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 12 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 12 G C -0.218 174.654 174.900 -0.046 0.000 0.989 12 G CA -0.238 44.868 45.100 0.011 0.000 0.682 12 G HN 0.157 nan 8.290 nan 0.000 0.522 13 N N 0.026 118.702 118.700 -0.039 0.000 2.405 13 N HA 0.526 5.266 4.740 -0.000 0.000 0.299 13 N C 0.664 176.111 175.510 -0.104 0.000 1.075 13 N CA -0.622 52.395 53.050 -0.056 0.000 0.884 13 N CB 1.398 39.890 38.487 0.007 0.000 1.194 13 N HN 0.214 nan 8.380 nan 0.000 0.491 14 L N 1.280 122.381 121.223 -0.203 0.000 2.578 14 L HA -0.002 4.338 4.340 -0.000 0.000 0.279 14 L C 0.365 177.191 176.870 -0.074 0.000 1.227 14 L CA -0.074 54.586 54.840 -0.300 0.000 0.900 14 L CB 0.169 41.733 42.059 -0.824 0.000 1.144 14 L HN 0.132 nan 8.230 nan 0.000 0.496 15 V N 4.144 123.982 119.914 -0.125 0.000 2.585 15 V HA 0.005 4.125 4.120 -0.000 0.000 0.296 15 V C 0.477 176.637 176.094 0.111 0.000 1.035 15 V CA -0.091 62.111 62.300 -0.164 0.000 1.084 15 V CB 0.810 32.316 31.823 -0.528 0.000 0.953 15 V HN 0.700 nan 8.190 nan 0.000 0.483 16 E N 3.281 123.643 120.200 0.270 0.000 2.191 16 E HA 0.230 4.580 4.350 -0.000 0.000 0.278 16 E C -0.251 176.438 176.600 0.148 0.000 0.972 16 E CA -0.764 55.789 56.400 0.256 0.000 0.804 16 E CB 1.027 30.871 29.700 0.240 0.000 1.110 16 E HN 0.616 nan 8.360 nan 0.000 0.394 17 N N 1.251 119.987 118.700 0.060 0.000 2.447 17 N HA -0.004 4.736 4.740 -0.000 0.000 0.263 17 N C 0.781 176.323 175.510 0.053 0.000 1.226 17 N CA 1.499 54.570 53.050 0.036 0.000 0.906 17 N CB 0.602 39.087 38.487 -0.003 0.000 1.060 17 N HN 0.747 nan 8.380 nan 0.000 0.468 18 G N 1.574 110.422 108.800 0.081 0.000 2.205 18 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.261 18 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.261 18 G C 0.559 175.517 174.900 0.096 0.000 0.980 18 G CA 0.364 45.518 45.100 0.091 0.000 0.632 18 G HN 0.937 nan 8.290 nan 0.000 0.533 19 G N -0.167 108.728 108.800 0.158 0.000 2.606 19 G HA2 0.591 4.551 3.960 -0.000 0.000 0.252 19 G HA3 0.591 4.551 3.960 -0.000 0.000 0.252 19 G C 0.440 175.391 174.900 0.085 0.000 1.206 19 G CA 0.906 46.084 45.100 0.130 0.000 0.861 19 G HN 1.406 nan 8.290 nan 0.000 0.561 20 T N -1.495 112.929 114.554 -0.217 0.000 2.771 20 T HA 0.648 4.998 4.350 -0.000 0.000 0.281 20 T C -0.995 173.365 174.700 -0.566 0.000 0.982 20 T CA -0.547 61.414 62.100 -0.232 0.000 0.978 20 T CB 0.957 69.687 68.868 -0.231 0.000 0.930 20 T HN 0.387 nan 8.240 nan 0.000 0.447 21 Y N 0.659 120.841 120.300 -0.196 0.000 2.581 21 Y HA 0.525 5.075 4.550 -0.001 0.000 0.345 21 Y C -0.621 175.173 175.900 -0.177 0.000 1.036 21 Y CA -1.656 56.318 58.100 -0.210 0.000 1.042 21 Y CB 1.772 40.164 38.460 -0.114 0.000 1.289 21 Y HN 0.667 nan 8.280 nan 0.000 0.471 22 Y N 1.545 121.959 120.300 0.190 0.000 2.323 22 Y HA 0.496 5.047 4.550 0.001 0.000 0.331 22 Y C -0.727 175.280 175.900 0.179 0.000 1.092 22 Y CA -0.928 57.272 58.100 0.166 0.000 1.150 22 Y CB 0.995 39.525 38.460 0.118 0.000 1.200 22 Y HN 0.257 nan 8.280 nan 0.000 0.472 23 L N 4.907 126.344 121.223 0.356 0.000 2.262 23 L HA 0.345 4.685 4.340 -0.000 0.000 0.288 23 L C -0.789 176.228 176.870 0.245 0.000 1.035 23 L CA -0.120 54.889 54.840 0.282 0.000 0.820 23 L CB 0.585 42.830 42.059 0.310 0.000 1.204 23 L HN 0.484 nan 8.230 nan 0.000 0.424 24 L N 6.333 127.680 121.223 0.207 0.000 2.277 24 L HA 0.441 4.780 4.340 -0.000 0.000 0.284 24 L C -2.114 174.848 176.870 0.154 0.000 1.028 24 L CA -1.949 52.986 54.840 0.159 0.000 0.835 24 L CB 1.145 43.286 42.059 0.138 0.000 1.215 24 L HN 0.328 nan 8.230 nan 0.000 0.425 25 P HA -0.116 nan 4.420 nan 0.000 0.261 25 P C -0.667 176.704 177.300 0.117 0.000 1.173 25 P CA 0.455 63.619 63.100 0.106 0.000 0.760 25 P CB 0.220 31.948 31.700 0.045 0.000 0.783 26 H N 4.314 123.396 119.070 0.019 0.000 2.360 26 H HA 0.468 5.024 4.556 0.001 0.000 0.233 26 H C 0.020 175.345 175.328 -0.005 0.000 1.473 26 H CA -0.450 55.596 56.048 -0.002 0.000 1.352 26 H CB -0.725 29.020 29.762 -0.029 0.000 1.493 26 H HN 0.241 nan 8.280 nan 0.000 0.533 27 I N -1.771 118.722 120.570 -0.129 0.000 3.279 27 I HA 0.253 4.423 4.170 -0.000 0.000 0.315 27 I C 0.797 176.847 176.117 -0.110 0.000 1.187 27 I CA -1.314 59.897 61.300 -0.149 0.000 0.953 27 I CB 1.396 39.255 38.000 -0.236 0.000 1.279 27 I HN 0.343 nan 8.210 nan 0.000 0.465 28 W N 1.533 122.824 121.300 -0.016 0.000 2.467 28 W HA 0.304 4.963 4.660 -0.001 0.000 0.275 28 W C 0.578 177.134 176.519 0.061 0.000 1.239 28 W CA 0.321 57.672 57.345 0.009 0.000 1.266 28 W CB -0.787 28.675 29.460 0.003 0.000 1.112 28 W HN 0.586 nan 8.180 nan 0.000 0.576 29 A N 2.495 125.169 122.820 -0.244 0.000 2.488 29 A HA 0.124 4.444 4.320 -0.000 0.000 0.249 29 A C -0.104 177.546 177.584 0.111 0.000 1.083 29 A CA -0.187 51.786 52.037 -0.106 0.000 0.768 29 A CB -0.444 18.258 19.000 -0.496 0.000 1.017 29 A HN 0.414 nan 8.150 nan 0.000 0.496 30 H N 0.587 119.677 119.070 0.035 0.000 2.771 30 H HA 0.443 4.998 4.556 -0.001 0.000 0.364 30 H C 0.975 176.293 175.328 -0.016 0.000 1.133 30 H CA 0.653 56.710 56.048 0.015 0.000 1.423 30 H CB 0.911 30.694 29.762 0.036 0.000 1.425 30 H HN 1.025 nan 8.280 nan 0.000 0.606 31 G N 0.216 109.054 108.800 0.063 0.000 2.336 31 G HA2 0.383 4.343 3.960 -0.000 0.000 0.286 31 G HA3 0.383 4.343 3.960 -0.000 0.000 0.286 31 G C -0.877 174.016 174.900 -0.011 0.000 1.269 31 G CA -0.181 44.931 45.100 0.019 0.000 0.873 31 G HN 0.825 nan 8.290 nan 0.000 0.494 32 G N -1.475 107.320 108.800 -0.008 0.000 3.251 32 G HA2 0.802 4.762 3.960 -0.000 0.000 0.248 32 G HA3 0.802 4.762 3.960 -0.000 0.000 0.248 32 G C 0.522 175.430 174.900 0.013 0.000 1.320 32 G CA 0.485 45.576 45.100 -0.014 0.000 0.982 32 G HN 1.496 nan 8.290 nan 0.000 0.575 33 G N -1.250 107.561 108.800 0.018 0.000 2.553 33 G HA2 0.429 4.389 3.960 -0.000 0.000 0.278 33 G HA3 0.429 4.389 3.960 -0.000 0.000 0.278 33 G C -0.126 174.844 174.900 0.118 0.000 1.349 33 G CA -0.489 44.661 45.100 0.084 0.000 1.037 33 G HN 0.395 nan 8.290 nan 0.000 0.508 34 I N 0.736 121.432 120.570 0.209 0.000 2.428 34 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 34 I C 0.526 176.821 176.117 0.298 0.000 1.019 34 I CA -0.204 61.241 61.300 0.242 0.000 1.351 34 I CB 0.555 38.760 38.000 0.342 0.000 1.412 34 I HN 0.888 nan 8.210 nan 0.000 0.513 35 E N 3.258 123.563 120.200 0.175 0.000 2.310 35 E HA 0.593 4.943 4.350 -0.000 0.000 0.243 35 E C -0.952 175.582 176.600 -0.110 0.000 1.027 35 E CA -0.875 55.523 56.400 -0.003 0.000 0.887 35 E CB 1.332 30.995 29.700 -0.061 0.000 1.828 35 E HN 0.487 nan 8.360 nan 0.000 0.456 36 T N -1.848 112.542 114.554 -0.273 0.000 2.949 36 T HA 0.880 5.230 4.350 -0.000 0.000 0.287 36 T C -0.442 174.183 174.700 -0.126 0.000 1.034 36 T CA -0.318 61.658 62.100 -0.207 0.000 1.018 36 T CB 1.627 70.319 68.868 -0.293 0.000 1.135 36 T HN 0.984 nan 8.240 nan 0.000 0.532 37 A N 0.834 123.599 122.820 -0.091 0.000 2.594 37 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 37 A C -1.023 176.530 177.584 -0.051 0.000 1.056 37 A CA -1.003 50.994 52.037 -0.066 0.000 0.693 37 A CB 1.383 20.350 19.000 -0.056 0.000 1.278 37 A HN 0.984 nan 8.150 nan 0.000 0.408 38 K N 1.605 121.980 120.400 -0.041 0.000 2.234 38 K HA 0.576 4.896 4.320 -0.000 0.000 0.277 38 K C -0.296 176.290 176.600 -0.024 0.000 1.038 38 K CA 0.238 56.508 56.287 -0.030 0.000 0.888 38 K CB 0.712 33.197 32.500 -0.026 0.000 1.091 38 K HN 0.921 nan 8.250 nan 0.000 0.467 39 T N 0.869 115.412 114.554 -0.019 0.000 2.912 39 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 39 T C 0.930 175.625 174.700 -0.009 0.000 1.030 39 T CA -0.080 62.011 62.100 -0.015 0.000 1.020 39 T CB 1.644 70.504 68.868 -0.014 0.000 1.056 39 T HN 0.762 nan 8.240 nan 0.000 0.480 40 G N 3.269 112.065 108.800 -0.007 0.000 2.698 40 G HA2 -0.515 3.445 3.960 -0.000 0.000 0.346 40 G HA3 -0.515 3.445 3.960 -0.000 0.000 0.346 40 G C 1.050 175.948 174.900 -0.003 0.000 1.287 40 G CA 1.459 46.557 45.100 -0.003 0.000 0.990 40 G HN 1.171 nan 8.290 nan 0.000 0.545 41 N N 1.327 120.026 118.700 -0.001 0.000 2.011 41 N HA -0.107 4.633 4.740 -0.000 0.000 0.199 41 N C 0.938 176.447 175.510 -0.001 0.000 1.047 41 N CA 2.044 55.094 53.050 -0.000 0.000 0.863 41 N CB -0.531 37.958 38.487 0.002 0.000 1.056 41 N HN 0.808 nan 8.380 nan 0.000 0.427 42 E N 0.724 120.923 120.200 -0.001 0.000 3.655 42 E HA -0.160 4.190 4.350 -0.000 0.000 0.282 42 E C -1.833 174.765 176.600 -0.004 0.000 0.811 42 E CA 0.012 56.411 56.400 -0.001 0.000 0.985 42 E CB 0.113 29.811 29.700 -0.004 0.000 0.926 42 E HN 0.576 nan 8.360 nan 0.000 0.560 43 P HA 0.007 nan 4.420 nan 0.000 0.253 43 P C -0.065 177.231 177.300 -0.006 0.000 1.260 43 P CA 0.304 63.402 63.100 -0.003 0.000 0.800 43 P CB -0.145 31.555 31.700 -0.000 0.000 1.162 44 c N -5.133 113.462 118.600 -0.008 0.000 3.176 44 c HA 0.410 4.980 4.570 -0.000 0.000 0.343 44 c C -3.204 170.875 174.090 -0.018 0.000 1.332 44 c CA -2.360 53.960 56.329 -0.014 0.000 1.200 44 c CB 0.579 43.083 42.510 -0.010 0.000 1.440 44 c HN -0.166 nan 8.230 nan 0.000 0.458 45 P HA 0.305 nan 4.420 nan 0.000 0.263 45 P C 0.203 177.487 177.300 -0.027 0.000 1.345 45 P CA 0.491 63.565 63.100 -0.043 0.000 1.119 45 P CB -0.196 31.459 31.700 -0.076 0.000 1.363 46 L N 1.153 122.369 121.223 -0.010 0.000 2.766 46 L HA 0.160 4.499 4.340 -0.000 0.000 0.242 46 L C 0.490 177.361 176.870 0.001 0.000 1.136 46 L CA 0.325 55.174 54.840 0.015 0.000 0.933 46 L CB 0.300 42.372 42.059 0.021 0.000 1.241 46 L HN 0.150 nan 8.230 nan 0.000 0.522 47 T N 0.863 115.402 114.554 -0.025 0.000 2.749 47 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 47 T C 0.079 174.733 174.700 -0.078 0.000 0.970 47 T CA -0.217 61.854 62.100 -0.048 0.000 0.980 47 T CB 2.253 71.096 68.868 -0.041 0.000 0.924 47 T HN -0.260 nan 8.240 nan 0.000 0.456 48 V N 5.520 125.347 119.914 -0.146 0.000 2.455 48 V HA 0.477 4.597 4.120 -0.000 0.000 0.273 48 V C 0.466 176.458 176.094 -0.170 0.000 1.045 48 V CA -0.258 61.903 62.300 -0.232 0.000 0.976 48 V CB 0.478 31.902 31.823 -0.664 0.000 0.993 48 V HN 0.775 nan 8.190 nan 0.000 0.475 49 V N 3.002 122.856 119.914 -0.100 0.000 3.160 49 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 49 V C -0.573 175.506 176.094 -0.026 0.000 1.181 49 V CA -1.513 60.748 62.300 -0.065 0.000 1.047 49 V CB 2.203 33.994 31.823 -0.053 0.000 1.068 49 V HN 0.869 nan 8.190 nan 0.000 0.441 50 R N 1.499 121.988 120.500 -0.017 0.000 2.265 50 R HA 0.647 4.987 4.340 -0.000 0.000 0.319 50 R C 0.120 176.418 176.300 -0.004 0.000 1.006 50 R CA 0.421 56.525 56.100 0.007 0.000 0.880 50 R CB 1.249 31.551 30.300 0.002 0.000 1.077 50 R HN 1.181 nan 8.270 nan 0.000 0.454 51 S N 4.628 120.331 115.700 0.006 0.000 2.552 51 S HA 0.103 4.573 4.470 -0.000 0.000 0.289 51 S C -1.421 173.173 174.600 -0.010 0.000 1.304 51 S CA -1.126 57.069 58.200 -0.008 0.000 1.063 51 S CB 0.727 63.922 63.200 -0.009 0.000 0.848 51 S HN 0.772 nan 8.310 nan 0.000 0.499 52 P HA 0.014 nan 4.420 nan 0.000 0.239 52 P C 0.110 177.410 177.300 0.000 0.000 1.188 52 P CA 0.104 63.200 63.100 -0.007 0.000 0.794 52 P CB -0.074 31.619 31.700 -0.012 0.000 0.937 53 N N 1.243 119.938 118.700 -0.008 0.000 2.518 53 N HA -0.043 4.697 4.740 -0.000 0.000 0.266 53 N C 0.837 176.339 175.510 -0.014 0.000 1.196 53 N CA 0.338 53.382 53.050 -0.010 0.000 0.947 53 N CB 0.936 39.411 38.487 -0.019 0.000 1.098 53 N HN 0.019 nan 8.380 nan 0.000 0.450 54 E N 2.024 122.216 120.200 -0.013 0.000 2.415 54 E HA -0.031 4.319 4.350 -0.000 0.000 0.197 54 E C 1.299 177.869 176.600 -0.050 0.000 1.007 54 E CA 0.181 56.561 56.400 -0.032 0.000 0.890 54 E CB 0.273 29.957 29.700 -0.027 0.000 0.891 54 E HN 0.530 nan 8.360 nan 0.000 0.496 55 V N -1.367 118.521 119.914 -0.042 0.000 3.541 55 V HA 0.167 4.287 4.120 -0.000 0.000 0.267 55 V C 0.870 176.921 176.094 -0.072 0.000 1.213 55 V CA 0.188 62.457 62.300 -0.051 0.000 1.149 55 V CB 0.405 32.206 31.823 -0.037 0.000 0.822 55 V HN 0.070 nan 8.190 nan 0.000 0.462 56 S N 0.488 116.144 115.700 -0.074 0.000 2.480 56 S HA 0.414 4.884 4.470 -0.000 0.000 0.286 56 S C 0.659 175.176 174.600 -0.139 0.000 1.180 56 S CA -0.648 57.490 58.200 -0.102 0.000 1.075 56 S CB 1.252 64.410 63.200 -0.069 0.000 0.996 56 S HN 0.550 nan 8.310 nan 0.000 0.487 57 K N 3.309 123.548 120.400 -0.267 0.000 2.417 57 K HA 0.274 4.593 4.320 -0.000 0.000 0.196 57 K C 1.174 177.645 176.600 -0.215 0.000 1.023 57 K CA 0.299 56.362 56.287 -0.373 0.000 1.122 57 K CB -0.162 31.776 32.500 -0.938 0.000 0.850 57 K HN 0.921 nan 8.250 nan 0.000 0.521 58 G N 1.883 110.627 108.800 -0.094 0.000 2.632 58 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 58 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 58 G C -0.975 174.027 174.900 0.171 0.000 1.341 58 G CA -0.734 44.405 45.100 0.065 0.000 0.880 58 G HN 0.165 nan 8.290 nan 0.000 0.566 59 E N 1.955 122.320 120.200 0.275 0.000 2.301 59 E HA 0.386 4.736 4.350 -0.000 0.000 0.275 59 E C -2.025 174.865 176.600 0.484 0.000 1.030 59 E CA -1.418 55.171 56.400 0.315 0.000 0.852 59 E CB 1.411 31.194 29.700 0.138 0.000 1.060 59 E HN 0.363 nan 8.360 nan 0.000 0.401 60 P HA 0.150 nan 4.420 nan 0.000 0.267 60 P C -0.275 177.133 177.300 0.180 0.000 1.205 60 P CA 0.420 63.571 63.100 0.085 0.000 0.765 60 P CB 0.563 32.242 31.700 -0.035 0.000 0.828 61 I N 3.256 123.879 120.570 0.089 0.000 2.509 61 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 61 I C 0.688 176.799 176.117 -0.009 0.000 1.020 61 I CA -1.082 60.239 61.300 0.035 0.000 1.088 61 I CB 2.434 40.442 38.000 0.014 0.000 1.267 61 I HN 0.124 nan 8.210 nan 0.000 0.430 62 R N 5.228 125.692 120.500 -0.060 0.000 2.312 62 R HA 0.596 4.936 4.340 -0.000 0.000 0.311 62 R C -0.920 175.410 176.300 0.051 0.000 1.004 62 R CA -0.280 55.840 56.100 0.033 0.000 0.902 62 R CB 1.021 31.348 30.300 0.044 0.000 1.073 62 R HN 0.497 nan 8.270 nan 0.000 0.457 63 I N 2.035 122.655 120.570 0.084 0.000 2.328 63 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 63 I C -0.193 175.964 176.117 0.066 0.000 1.012 63 I CA -0.224 61.097 61.300 0.036 0.000 1.195 63 I CB 1.664 39.628 38.000 -0.061 0.000 1.350 63 I HN 0.442 nan 8.210 nan 0.000 0.464 64 S N 4.714 120.447 115.700 0.055 0.000 2.532 64 S HA 0.526 4.996 4.470 -0.000 0.000 0.299 64 S C -0.779 173.790 174.600 -0.052 0.000 1.105 64 S CA -0.435 57.772 58.200 0.012 0.000 1.018 64 S CB 1.772 64.992 63.200 0.032 0.000 1.021 64 S HN 0.556 nan 8.310 nan 0.000 0.483 65 S N 4.575 120.262 115.700 -0.021 0.000 2.454 65 S HA 0.585 5.055 4.470 -0.000 0.000 0.306 65 S C -1.507 173.061 174.600 -0.053 0.000 1.100 65 S CA -1.886 56.318 58.200 0.005 0.000 1.087 65 S CB 1.338 64.589 63.200 0.085 0.000 1.019 65 S HN 0.705 nan 8.310 nan 0.000 0.480 66 P HA -0.104 nan 4.420 nan 0.000 0.218 66 P C 0.054 177.149 177.300 -0.341 0.000 1.148 66 P CA 0.941 63.854 63.100 -0.312 0.000 0.822 66 P CB -0.152 31.264 31.700 -0.474 0.000 0.784 67 Y N 0.225 120.491 120.300 -0.057 0.000 2.550 67 Y HA 0.062 4.612 4.550 -0.000 0.000 0.343 67 Y C 1.864 177.735 175.900 -0.047 0.000 1.245 67 Y CA -0.108 57.964 58.100 -0.047 0.000 1.462 67 Y CB -0.017 38.418 38.460 -0.042 0.000 1.340 67 Y HN -0.216 nan 8.280 nan 0.000 0.604 68 R N 4.080 124.634 120.500 0.090 0.000 4.792 68 R HA 0.219 4.559 4.340 -0.000 0.000 0.205 68 R C -0.977 175.329 176.300 0.010 0.000 1.875 68 R CA -0.059 56.055 56.100 0.023 0.000 1.588 68 R CB -1.262 29.043 30.300 0.008 0.000 1.401 68 R HN 0.619 nan 8.270 nan 0.000 0.834 69 I N -2.163 118.413 120.570 0.009 0.000 2.562 69 I HA 0.449 4.619 4.170 -0.000 0.000 0.301 69 I C 0.718 176.764 176.117 -0.118 0.000 1.003 69 I CA -1.222 60.057 61.300 -0.036 0.000 1.127 69 I CB 2.061 40.066 38.000 0.008 0.000 1.304 69 I HN 0.022 nan 8.210 nan 0.000 0.446 70 R N 3.733 124.075 120.500 -0.264 0.000 2.093 70 R HA 0.274 4.614 4.340 -0.000 0.000 0.224 70 R C -0.384 175.574 176.300 -0.570 0.000 1.101 70 R CA 1.346 57.126 56.100 -0.533 0.000 0.979 70 R CB -0.094 29.654 30.300 -0.921 0.000 0.877 70 R HN 0.680 nan 8.270 nan 0.000 0.441 71 F N -0.119 119.827 119.950 -0.008 0.000 2.538 71 F HA 0.446 4.973 4.527 -0.000 0.000 0.325 71 F C 0.072 175.847 175.800 -0.041 0.000 1.066 71 F CA -1.540 56.443 58.000 -0.029 0.000 0.946 71 F CB 1.405 40.385 39.000 -0.033 0.000 1.199 71 F HN -0.271 nan 8.300 nan 0.000 0.473 72 I N 3.413 124.061 120.570 0.130 0.000 2.297 72 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 72 I C -2.519 173.600 176.117 0.002 0.000 1.033 72 I CA -2.643 58.673 61.300 0.027 0.000 1.253 72 I CB 0.535 38.505 38.000 -0.050 0.000 1.396 72 I HN 0.154 nan 8.210 nan 0.000 0.476 73 P HA 0.328 nan 4.420 nan 0.000 0.278 73 P C -0.244 177.065 177.300 0.014 0.000 1.238 73 P CA -0.608 62.502 63.100 0.016 0.000 0.794 73 P CB 0.761 32.471 31.700 0.017 0.000 0.955 74 R N 1.074 121.592 120.500 0.030 0.000 2.738 74 R HA 0.362 4.702 4.340 -0.000 0.000 0.268 74 R C 1.474 177.810 176.300 0.061 0.000 1.062 74 R CA 1.120 57.261 56.100 0.067 0.000 1.158 74 R CB -0.566 29.810 30.300 0.126 0.000 1.046 74 R HN 0.833 nan 8.270 nan 0.000 0.493 75 G N 0.322 109.166 108.800 0.073 0.000 2.189 75 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 75 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 75 G C 0.015 174.920 174.900 0.009 0.000 0.975 75 G CA 0.644 45.766 45.100 0.036 0.000 0.644 75 G HN 0.717 nan 8.290 nan 0.000 0.537 76 S N 0.027 115.738 115.700 0.018 0.000 2.541 76 S HA 0.760 5.230 4.470 -0.000 0.000 0.283 76 S C 0.341 174.954 174.600 0.021 0.000 1.196 76 S CA -0.995 57.205 58.200 -0.000 0.000 1.062 76 S CB 1.976 65.172 63.200 -0.007 0.000 1.009 76 S HN 0.583 nan 8.310 nan 0.000 0.502 77 L N 2.779 124.009 121.223 0.010 0.000 2.456 77 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 77 L C 0.092 176.987 176.870 0.042 0.000 1.189 77 L CA -0.372 54.477 54.840 0.014 0.000 0.846 77 L CB 0.698 42.755 42.059 -0.004 0.000 1.111 77 L HN 0.753 nan 8.230 nan 0.000 0.475 78 V N 0.098 120.040 119.914 0.048 0.000 3.114 78 V HA 0.917 5.036 4.120 -0.000 0.000 0.308 78 V C -0.482 175.650 176.094 0.062 0.000 1.168 78 V CA -0.908 61.421 62.300 0.048 0.000 1.015 78 V CB 1.709 33.591 31.823 0.099 0.000 1.050 78 V HN 0.796 nan 8.190 nan 0.000 0.433 79 A N 2.745 125.545 122.820 -0.033 0.000 2.312 79 A HA 0.948 5.268 4.320 -0.000 0.000 0.328 79 A C -0.771 176.817 177.584 0.006 0.000 1.158 79 A CA -0.776 51.228 52.037 -0.054 0.000 0.821 79 A CB 1.119 19.802 19.000 -0.528 0.000 1.170 79 A HN 1.013 nan 8.150 nan 0.000 0.490 80 L N 1.223 122.438 121.223 -0.014 0.000 2.362 80 L HA 0.813 5.153 4.340 -0.000 0.000 0.271 80 L C 0.387 176.908 176.870 -0.582 0.000 1.002 80 L CA -0.429 54.099 54.840 -0.521 0.000 0.818 80 L CB 2.521 43.763 42.059 -1.362 0.000 1.298 80 L HN 0.944 nan 8.230 nan 0.000 0.420 81 G N 1.110 109.522 108.800 -0.646 0.000 2.646 81 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 81 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 81 G C -1.742 172.849 174.900 -0.514 0.000 1.445 81 G CA -0.589 44.137 45.100 -0.624 0.000 0.814 81 G HN 0.239 nan 8.290 nan 0.000 0.495 82 F N 1.214 121.142 119.950 -0.037 0.000 2.420 82 F HA 0.461 4.987 4.527 -0.000 0.000 0.352 82 F C 1.569 177.298 175.800 -0.119 0.000 1.108 82 F CA -0.092 57.914 58.000 0.011 0.000 1.162 82 F CB 2.114 41.180 39.000 0.111 0.000 1.118 82 F HN 0.586 nan 8.300 nan 0.000 0.510 83 A N 2.590 125.468 122.820 0.097 0.000 2.216 83 A HA -0.113 4.206 4.320 -0.000 0.000 0.214 83 A C 0.882 178.475 177.584 0.015 0.000 1.160 83 A CA 1.059 53.093 52.037 -0.004 0.000 0.725 83 A CB -0.478 18.516 19.000 -0.010 0.000 0.784 83 A HN 0.654 nan 8.150 nan 0.000 0.472 84 N N -0.266 118.478 118.700 0.073 0.000 2.716 84 N HA 0.225 4.965 4.740 -0.000 0.000 0.245 84 N C -3.176 172.347 175.510 0.022 0.000 1.495 84 N CA -1.432 51.635 53.050 0.028 0.000 0.759 84 N CB 1.123 39.618 38.487 0.013 0.000 1.261 84 N HN 0.084 nan 8.380 nan 0.000 0.515 85 P HA 0.439 nan 4.420 nan 0.000 0.276 85 P C -2.643 174.652 177.300 -0.009 0.000 1.244 85 P CA -1.055 62.073 63.100 0.048 0.000 0.801 85 P CB 0.082 31.852 31.700 0.117 0.000 1.006 86 P HA -0.029 nan 4.420 nan 0.000 0.264 86 P C 1.266 178.561 177.300 -0.008 0.000 1.183 86 P CA 0.245 63.327 63.100 -0.030 0.000 0.763 86 P CB 0.054 31.734 31.700 -0.033 0.000 0.807 87 S N 1.283 116.976 115.700 -0.012 0.000 2.461 87 S HA -0.254 4.216 4.470 -0.000 0.000 0.246 87 S C 1.625 176.226 174.600 0.002 0.000 1.007 87 S CA 1.415 59.612 58.200 -0.005 0.000 0.976 87 S CB -1.548 61.647 63.200 -0.007 0.000 0.763 87 S HN 0.719 nan 8.310 nan 0.000 0.508 88 c N 0.644 119.246 118.600 0.004 0.000 2.673 88 c HA 0.738 5.308 4.570 -0.000 0.000 0.264 88 c C 1.333 175.436 174.090 0.022 0.000 1.304 88 c CA -0.820 55.516 56.329 0.011 0.000 1.727 88 c CB -1.708 40.806 42.510 0.007 0.000 1.932 88 c HN 0.668 nan 8.230 nan 0.000 0.563 89 A N 0.859 123.696 122.820 0.028 0.000 2.409 89 A HA 0.647 4.967 4.320 -0.000 0.000 0.262 89 A C 1.535 179.143 177.584 0.040 0.000 1.113 89 A CA 0.486 52.551 52.037 0.047 0.000 0.790 89 A CB 0.327 19.368 19.000 0.069 0.000 1.046 89 A HN 0.990 nan 8.150 nan 0.000 0.496 90 A N 2.532 125.383 122.820 0.051 0.000 1.877 90 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 90 A C 1.477 179.088 177.584 0.045 0.000 1.186 90 A CA 1.924 53.991 52.037 0.050 0.000 0.620 90 A CB -0.582 18.457 19.000 0.064 0.000 0.822 90 A HN 1.786 nan 8.150 nan 0.000 0.443 91 S N -2.854 112.878 115.700 0.052 0.000 2.704 91 S HA 0.592 5.062 4.470 -0.000 0.000 0.296 91 S C -2.354 172.177 174.600 -0.116 0.000 1.138 91 S CA -0.641 57.551 58.200 -0.013 0.000 0.875 91 S CB 1.681 64.955 63.200 0.123 0.000 1.151 91 S HN 0.058 nan 8.310 nan 0.000 0.500 92 P HA 0.105 nan 4.420 nan 0.000 0.231 92 P C -0.348 176.747 177.300 -0.342 0.000 1.168 92 P CA 0.237 63.072 63.100 -0.441 0.000 0.779 92 P CB -0.138 31.120 31.700 -0.736 0.000 0.844 93 W N 0.561 121.934 121.300 0.122 0.000 2.251 93 W HA 0.113 4.773 4.660 -0.000 0.000 0.327 93 W C 0.416 177.111 176.519 0.294 0.000 1.361 93 W CA -1.291 56.127 57.345 0.121 0.000 1.234 93 W CB -0.034 29.478 29.460 0.086 0.000 1.212 93 W HN -0.077 nan 8.180 nan 0.000 0.557 94 W N 1.844 123.330 121.300 0.310 0.000 2.161 94 W HA 0.477 5.137 4.660 -0.000 0.000 0.344 94 W C 0.359 177.075 176.519 0.327 0.000 1.262 94 W CA -0.943 56.549 57.345 0.244 0.000 1.270 94 W CB 0.440 30.003 29.460 0.171 0.000 1.126 94 W HN 0.077 nan 8.180 nan 0.000 0.598 95 T N 0.164 114.997 114.554 0.464 0.000 2.885 95 T HA 0.489 4.839 4.350 -0.000 0.000 0.322 95 T C -1.705 173.075 174.700 0.133 0.000 1.387 95 T CA -0.601 61.655 62.100 0.259 0.000 1.041 95 T CB 1.139 70.116 68.868 0.181 0.000 1.287 95 T HN 0.056 nan 8.240 nan 0.000 0.491 96 V N 4.384 124.288 119.914 -0.017 0.000 2.394 96 V HA 0.690 4.810 4.120 -0.000 0.000 0.282 96 V C 0.014 176.050 176.094 -0.096 0.000 1.031 96 V CA -0.452 61.741 62.300 -0.178 0.000 0.881 96 V CB 1.147 32.547 31.823 -0.705 0.000 0.982 96 V HN 0.775 nan 8.190 nan 0.000 0.451 97 V N 1.070 120.944 119.914 -0.068 0.000 2.709 97 V HA 0.629 4.749 4.120 -0.000 0.000 0.308 97 V C -0.661 175.411 176.094 -0.038 0.000 1.062 97 V CA -1.060 61.220 62.300 -0.033 0.000 0.901 97 V CB 1.954 33.773 31.823 -0.007 0.000 1.003 97 V HN 0.656 nan 8.190 nan 0.000 0.425 98 D N 3.804 124.189 120.400 -0.024 0.000 2.434 98 D HA 0.376 5.016 4.640 -0.000 0.000 0.252 98 D C 0.683 176.974 176.300 -0.015 0.000 1.185 98 D CA 0.720 54.709 54.000 -0.019 0.000 0.886 98 D CB 1.219 42.015 40.800 -0.007 0.000 1.148 98 D HN 1.013 nan 8.370 nan 0.000 0.483 99 S N 1.935 117.625 115.700 -0.017 0.000 2.739 99 S HA 0.566 5.036 4.470 -0.000 0.000 0.306 99 S C -1.943 172.653 174.600 -0.008 0.000 1.115 99 S CA -1.318 56.876 58.200 -0.010 0.000 0.985 99 S CB 1.967 65.163 63.200 -0.008 0.000 1.133 99 S HN -0.001 nan 8.310 nan 0.000 0.541 100 P HA -0.056 nan 4.420 nan 0.000 0.220 100 P C 0.812 178.110 177.300 -0.004 0.000 1.144 100 P CA 1.244 64.344 63.100 0.000 0.000 0.800 100 P CB 0.001 31.704 31.700 0.006 0.000 0.772 101 Q N -1.547 118.250 119.800 -0.005 0.000 2.319 101 Q HA 0.347 4.687 4.340 -0.000 0.000 0.202 101 Q C 0.716 176.678 176.000 -0.062 0.000 0.896 101 Q CA 0.202 55.990 55.803 -0.024 0.000 0.942 101 Q CB 0.496 29.247 28.738 0.021 0.000 1.083 101 Q HN 0.161 nan 8.270 nan 0.000 0.510 102 G N 1.481 110.257 108.800 -0.040 0.000 2.479 102 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 102 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 102 G C -3.024 171.852 174.900 -0.040 0.000 1.295 102 G CA -1.436 43.638 45.100 -0.043 0.000 0.922 102 G HN -0.167 nan 8.290 nan 0.000 0.582 103 P HA 0.374 nan 4.420 nan 0.000 0.256 103 P C 0.124 177.374 177.300 -0.083 0.000 1.173 103 P CA 1.456 64.514 63.100 -0.069 0.000 0.768 103 P CB 0.501 32.158 31.700 -0.071 0.000 0.758 104 A N 3.617 126.389 122.820 -0.079 0.000 2.384 104 A HA 0.594 4.914 4.320 -0.000 0.000 0.312 104 A C -0.724 176.817 177.584 -0.073 0.000 1.113 104 A CA -0.671 51.329 52.037 -0.063 0.000 0.779 104 A CB 1.303 20.283 19.000 -0.033 0.000 1.307 104 A HN 0.263 nan 8.150 nan 0.000 0.436 105 V N 2.098 121.973 119.914 -0.066 0.000 2.385 105 V HA 0.380 4.500 4.120 -0.000 0.000 0.269 105 V C 0.168 176.206 176.094 -0.094 0.000 1.043 105 V CA 0.145 62.412 62.300 -0.056 0.000 0.906 105 V CB 0.179 31.936 31.823 -0.110 0.000 0.995 105 V HN 0.877 nan 8.190 nan 0.000 0.467 106 K N 4.105 124.494 120.400 -0.019 0.000 2.495 106 K HA 0.691 5.010 4.320 -0.000 0.000 0.268 106 K C -1.161 175.488 176.600 0.081 0.000 1.008 106 K CA -0.965 55.319 56.287 -0.006 0.000 0.882 106 K CB 2.525 35.030 32.500 0.008 0.000 1.443 106 K HN 0.350 nan 8.250 nan 0.000 0.447 107 L N 0.165 121.447 121.223 0.098 0.000 2.448 107 L HA 0.492 4.832 4.340 -0.000 0.000 0.258 107 L C 0.174 177.118 176.870 0.123 0.000 1.104 107 L CA -0.539 54.401 54.840 0.168 0.000 0.800 107 L CB 1.593 43.761 42.059 0.182 0.000 1.241 107 L HN 0.511 nan 8.230 nan 0.000 0.472 108 S N -1.221 114.557 115.700 0.130 0.000 2.570 108 S HA 0.291 4.761 4.470 -0.000 0.000 0.286 108 S C -0.100 174.548 174.600 0.080 0.000 1.099 108 S CA -0.549 57.708 58.200 0.096 0.000 0.913 108 S CB 1.944 65.206 63.200 0.105 0.000 1.085 108 S HN 0.650 nan 8.310 nan 0.000 0.480 109 Q N 0.789 120.624 119.800 0.058 0.000 2.360 109 Q HA 0.186 4.526 4.340 -0.000 0.000 0.202 109 Q C -0.339 175.689 176.000 0.046 0.000 0.915 109 Q CA 0.303 56.133 55.803 0.046 0.000 0.943 109 Q CB 0.345 29.104 28.738 0.033 0.000 1.064 109 Q HN 0.530 nan 8.270 nan 0.000 0.511 110 Q N 0.357 120.190 119.800 0.055 0.000 2.375 110 Q HA 0.366 4.706 4.340 -0.000 0.000 0.271 110 Q C -1.012 175.030 176.000 0.070 0.000 1.074 110 Q CA -0.584 55.251 55.803 0.052 0.000 0.808 110 Q CB 1.770 30.533 28.738 0.041 0.000 1.327 110 Q HN -0.095 nan 8.270 nan 0.000 0.441 111 K N 1.579 122.020 120.400 0.069 0.000 2.469 111 K HA 0.227 4.547 4.320 -0.000 0.000 0.274 111 K C -0.480 176.171 176.600 0.085 0.000 0.983 111 K CA 0.242 56.583 56.287 0.090 0.000 0.974 111 K CB 0.462 33.007 32.500 0.075 0.000 0.913 111 K HN 0.473 nan 8.250 nan 0.000 0.493 112 L N 4.510 125.799 121.223 0.110 0.000 2.341 112 L HA 0.538 4.878 4.340 -0.000 0.000 0.267 112 L C -1.881 175.018 176.870 0.047 0.000 1.009 112 L CA -2.243 52.645 54.840 0.080 0.000 0.819 112 L CB 1.557 43.679 42.059 0.105 0.000 1.323 112 L HN 0.668 nan 8.230 nan 0.000 0.425 113 P HA 0.121 nan 4.420 nan 0.000 0.276 113 P C 0.068 177.342 177.300 -0.043 0.000 1.252 113 P CA -0.373 62.721 63.100 -0.011 0.000 0.802 113 P CB 1.444 33.138 31.700 -0.010 0.000 1.035 114 E N 1.665 121.823 120.200 -0.070 0.000 2.070 114 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 114 E C 1.860 178.399 176.600 -0.101 0.000 1.004 114 E CA 2.289 58.619 56.400 -0.117 0.000 0.805 114 E CB -0.514 29.114 29.700 -0.120 0.000 0.744 114 E HN 0.568 nan 8.360 nan 0.000 0.451 115 K N -0.363 120.001 120.400 -0.060 0.000 2.360 115 K HA -0.147 4.173 4.320 -0.000 0.000 0.201 115 K C 0.944 177.520 176.600 -0.039 0.000 1.046 115 K CA 1.640 57.903 56.287 -0.040 0.000 0.940 115 K CB 0.008 32.508 32.500 -0.000 0.000 0.748 115 K HN 0.056 nan 8.250 nan 0.000 0.465 116 D N 1.129 121.506 120.400 -0.037 0.000 2.305 116 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 116 D C 1.922 178.213 176.300 -0.015 0.000 0.974 116 D CA 0.810 54.800 54.000 -0.017 0.000 0.871 116 D CB 0.140 40.943 40.800 0.004 0.000 0.947 116 D HN 0.547 nan 8.370 nan 0.000 0.516 117 I N -2.748 117.790 120.570 -0.054 0.000 3.081 117 I HA 0.125 4.295 4.170 -0.000 0.000 0.274 117 I C 0.897 176.948 176.117 -0.111 0.000 1.178 117 I CA 0.089 61.357 61.300 -0.053 0.000 1.460 117 I CB -0.025 37.876 38.000 -0.166 0.000 1.137 117 I HN -0.257 nan 8.210 nan 0.000 0.443 118 L N 3.722 124.855 121.223 -0.149 0.000 2.544 118 L HA 0.102 4.442 4.340 -0.000 0.000 0.240 118 L C 0.646 177.420 176.870 -0.159 0.000 1.421 118 L CA -0.235 54.525 54.840 -0.133 0.000 1.206 118 L CB 0.228 42.217 42.059 -0.116 0.000 1.463 118 L HN 0.408 nan 8.230 nan 0.000 0.437 119 V N -3.391 116.360 119.914 -0.271 0.000 3.166 119 V HA 0.349 4.469 4.120 -0.000 0.000 0.332 119 V C 0.051 175.818 176.094 -0.545 0.000 1.434 119 V CA -0.374 61.675 62.300 -0.419 0.000 1.121 119 V CB -0.497 31.093 31.823 -0.388 0.000 1.062 119 V HN 0.102 nan 8.190 nan 0.000 0.489 120 F N 1.057 120.981 119.950 -0.044 0.000 2.556 120 F HA 0.850 5.377 4.527 0.000 0.000 0.327 120 F C 0.071 175.762 175.800 -0.182 0.000 1.059 120 F CA -0.980 56.953 58.000 -0.113 0.000 0.953 120 F CB 2.122 41.021 39.000 -0.167 0.000 1.227 120 F HN -0.027 nan 8.300 nan 0.000 0.478 121 K N 1.491 121.862 120.400 -0.047 0.000 2.557 121 K HA 0.490 4.810 4.320 -0.000 0.000 0.257 121 K C -2.105 174.379 176.600 -0.193 0.000 0.933 121 K CA -0.531 55.703 56.287 -0.088 0.000 0.820 121 K CB 1.352 33.825 32.500 -0.046 0.000 1.330 121 K HN 0.436 nan 8.250 nan 0.000 0.432 122 F N 2.164 122.127 119.950 0.021 0.000 2.408 122 F HA 0.307 4.833 4.527 -0.000 0.000 0.344 122 F C 0.433 176.308 175.800 0.125 0.000 1.112 122 F CA -0.245 57.776 58.000 0.035 0.000 1.096 122 F CB 1.514 40.399 39.000 -0.192 0.000 1.129 122 F HN 0.425 nan 8.300 nan 0.000 0.486 123 E N 4.179 124.630 120.200 0.419 0.000 2.165 123 E HA 0.181 4.531 4.350 -0.000 0.000 0.266 123 E C -0.786 176.082 176.600 0.447 0.000 0.889 123 E CA -0.932 55.691 56.400 0.370 0.000 0.756 123 E CB 1.133 31.017 29.700 0.307 0.000 1.131 123 E HN 0.586 nan 8.360 nan 0.000 0.411 124 K N 3.230 123.866 120.400 0.393 0.000 2.451 124 K HA 0.096 4.415 4.320 -0.000 0.000 0.280 124 K C -1.007 175.650 176.600 0.095 0.000 1.020 124 K CA -0.137 56.275 56.287 0.207 0.000 1.008 124 K CB 0.639 33.252 32.500 0.188 0.000 0.917 124 K HN 0.246 nan 8.250 nan 0.000 0.478 125 V N 3.614 123.521 119.914 -0.012 0.000 2.417 125 V HA 0.092 4.212 4.120 -0.000 0.000 0.291 125 V C 0.020 176.156 176.094 0.070 0.000 1.024 125 V CA -0.792 61.546 62.300 0.063 0.000 0.861 125 V CB 1.430 33.323 31.823 0.117 0.000 0.985 125 V HN 0.863 nan 8.190 nan 0.000 0.436 126 S N 4.433 120.143 115.700 0.016 0.000 2.466 126 S HA 0.309 4.779 4.470 -0.000 0.000 0.286 126 S C -0.497 173.991 174.600 -0.187 0.000 1.221 126 S CA 0.118 58.285 58.200 -0.054 0.000 1.091 126 S CB -0.549 62.607 63.200 -0.073 0.000 0.956 126 S HN 0.795 nan 8.310 nan 0.000 0.501 127 H N 1.240 120.226 119.070 -0.140 0.000 2.961 127 H HA 0.442 4.998 4.556 -0.000 0.000 0.371 127 H C -0.498 174.732 175.328 -0.164 0.000 1.190 127 H CA -0.656 55.312 56.048 -0.134 0.000 1.138 127 H CB 1.781 31.447 29.762 -0.159 0.000 1.816 127 H HN 0.570 nan 8.280 nan 0.000 0.551 128 S N 1.081 116.775 115.700 -0.009 0.000 2.499 128 S HA 0.283 4.753 4.470 -0.000 0.000 0.279 128 S C 0.461 175.024 174.600 -0.061 0.000 1.219 128 S CA -0.245 57.925 58.200 -0.050 0.000 1.062 128 S CB 0.604 63.785 63.200 -0.032 0.000 0.978 128 S HN 1.009 nan 8.310 nan 0.000 0.489 129 N N -0.575 118.064 118.700 -0.101 0.000 2.924 129 N HA -0.201 4.539 4.740 -0.000 0.000 0.210 129 N C -0.005 175.421 175.510 -0.140 0.000 0.902 129 N CA 1.473 54.474 53.050 -0.082 0.000 1.061 129 N CB -1.426 37.043 38.487 -0.030 0.000 0.985 129 N HN 0.869 nan 8.380 nan 0.000 0.600 130 I N -1.742 118.688 120.570 -0.233 0.000 3.023 130 I HA 0.594 4.764 4.170 -0.000 0.000 0.312 130 I C -0.746 175.019 176.117 -0.587 0.000 1.056 130 I CA -0.870 60.264 61.300 -0.277 0.000 1.033 130 I CB 1.691 39.564 38.000 -0.211 0.000 1.233 130 I HN -0.087 nan 8.210 nan 0.000 0.462 131 H N 2.193 121.144 119.070 -0.198 0.000 2.762 131 H HA 0.649 5.205 4.556 -0.000 0.000 0.310 131 H C -1.034 173.995 175.328 -0.498 0.000 1.004 131 H CA -0.484 55.375 56.048 -0.314 0.000 1.267 131 H CB 1.754 31.445 29.762 -0.119 0.000 1.437 131 H HN 0.407 nan 8.280 nan 0.000 0.498 132 V N 4.052 123.590 119.914 -0.627 0.000 2.628 132 V HA 0.437 4.556 4.120 -0.000 0.000 0.306 132 V C -0.801 174.907 176.094 -0.644 0.000 1.045 132 V CA -0.810 61.166 62.300 -0.540 0.000 0.905 132 V CB 1.076 32.559 31.823 -0.566 0.000 0.997 132 V HN 0.629 nan 8.190 nan 0.000 0.436 133 Y N 1.465 121.815 120.300 0.084 0.000 2.609 133 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 133 Y C 0.056 176.101 175.900 0.240 0.000 1.058 133 Y CA -1.101 57.115 58.100 0.194 0.000 1.055 133 Y CB 2.006 40.630 38.460 0.273 0.000 1.292 133 Y HN 0.421 nan 8.280 nan 0.000 0.476 134 K N 1.185 121.852 120.400 0.444 0.000 2.208 134 K HA 0.607 4.927 4.320 -0.000 0.000 0.247 134 K C -1.709 175.118 176.600 0.378 0.000 0.953 134 K CA -1.065 55.449 56.287 0.378 0.000 0.837 134 K CB 2.090 34.822 32.500 0.387 0.000 1.131 134 K HN 0.428 nan 8.250 nan 0.000 0.431 135 L N 3.742 125.141 121.223 0.294 0.000 2.280 135 L HA 0.390 4.730 4.340 -0.000 0.000 0.287 135 L C -1.341 175.616 176.870 0.146 0.000 1.023 135 L CA -0.269 54.616 54.840 0.075 0.000 0.819 135 L CB 0.654 42.721 42.059 0.013 0.000 1.212 135 L HN 0.500 nan 8.230 nan 0.000 0.420 136 L N 4.938 126.166 121.223 0.007 0.000 2.343 136 L HA 0.414 4.754 4.340 -0.000 0.000 0.275 136 L C -1.078 175.842 176.870 0.084 0.000 1.056 136 L CA -0.677 54.109 54.840 -0.090 0.000 0.804 136 L CB 1.378 43.292 42.059 -0.242 0.000 1.203 136 L HN 0.582 nan 8.230 nan 0.000 0.440 137 Y N 1.952 122.206 120.300 -0.077 0.000 2.393 137 Y HA 0.507 5.057 4.550 -0.000 0.000 0.341 137 Y C -0.914 174.894 175.900 -0.153 0.000 0.988 137 Y CA -1.595 56.442 58.100 -0.106 0.000 1.078 137 Y CB 1.482 39.921 38.460 -0.036 0.000 1.203 137 Y HN 0.530 nan 8.280 nan 0.000 0.453 138 c N 7.406 125.426 118.600 -0.966 0.000 2.534 138 c HA 0.364 4.934 4.570 -0.000 0.000 0.309 138 c C 0.050 173.598 174.090 -0.904 0.000 1.072 138 c CA -1.199 54.666 56.329 -0.774 0.000 1.441 138 c CB -0.541 41.732 42.510 -0.395 0.000 1.906 138 c HN 0.959 nan 8.230 nan 0.000 0.429 139 Q N 1.260 120.508 119.800 -0.920 0.000 3.220 139 Q HA -0.063 4.277 4.340 -0.000 0.000 0.191 139 Q C 0.160 176.076 176.000 -0.140 0.000 1.184 139 Q CA 0.331 55.892 55.803 -0.404 0.000 1.277 139 Q CB 0.151 28.817 28.738 -0.119 0.000 1.373 139 Q HN 0.947 nan 8.270 nan 0.000 0.715 140 H N -1.377 117.614 119.070 -0.132 0.000 2.788 140 H HA 0.252 4.808 4.556 -0.000 0.000 0.254 140 H C -1.010 174.267 175.328 -0.085 0.000 1.541 140 H CA -0.609 55.378 56.048 -0.102 0.000 1.295 140 H CB 0.182 29.908 29.762 -0.061 0.000 1.592 140 H HN 0.618 nan 8.280 nan 0.000 0.545 141 D N 3.680 123.963 120.400 -0.195 0.000 2.885 141 D HA -0.003 4.637 4.640 -0.000 0.000 0.234 141 D C 0.749 176.864 176.300 -0.307 0.000 1.129 141 D CA 0.966 54.822 54.000 -0.239 0.000 0.991 141 D CB -0.408 40.301 40.800 -0.151 0.000 1.137 141 D HN 0.949 nan 8.370 nan 0.000 0.459 142 E N -0.490 119.368 120.200 -0.570 0.000 3.010 142 E HA -0.405 3.945 4.350 -0.000 0.000 0.383 142 E C 0.290 176.765 176.600 -0.209 0.000 1.454 142 E CA 1.411 57.568 56.400 -0.405 0.000 1.171 142 E CB -1.050 28.501 29.700 -0.249 0.000 1.619 142 E HN 0.242 nan 8.360 nan 0.000 0.517 143 E N 1.091 121.210 120.200 -0.136 0.000 2.206 143 E HA 0.121 4.471 4.350 -0.000 0.000 0.195 143 E C 0.308 176.862 176.600 -0.076 0.000 0.935 143 E CA 1.299 57.648 56.400 -0.084 0.000 0.875 143 E CB -0.049 29.615 29.700 -0.060 0.000 0.841 143 E HN 0.463 nan 8.360 nan 0.000 0.477 144 D N -1.039 119.310 120.400 -0.084 0.000 2.228 144 D HA 0.148 4.788 4.640 -0.000 0.000 0.259 144 D C -0.039 176.208 176.300 -0.089 0.000 1.249 144 D CA -0.398 53.556 54.000 -0.076 0.000 0.997 144 D CB 0.298 41.053 40.800 -0.075 0.000 1.151 144 D HN -0.116 nan 8.370 nan 0.000 0.536 145 V N -1.693 118.167 119.914 -0.090 0.000 3.040 145 V HA 0.600 4.720 4.120 -0.000 0.000 0.312 145 V C -0.799 175.224 176.094 -0.117 0.000 1.115 145 V CA -1.021 61.213 62.300 -0.109 0.000 0.998 145 V CB 1.738 33.503 31.823 -0.097 0.000 1.042 145 V HN 0.679 nan 8.190 nan 0.000 0.433 146 K N 1.605 121.915 120.400 -0.150 0.000 2.790 146 K HA 0.467 4.787 4.320 -0.000 0.000 0.253 146 K C -1.577 174.910 176.600 -0.188 0.000 1.082 146 K CA -0.041 56.159 56.287 -0.145 0.000 1.067 146 K CB 0.766 33.189 32.500 -0.129 0.000 1.284 146 K HN 0.752 nan 8.250 nan 0.000 0.529 147 c N 3.949 122.447 118.600 -0.171 0.000 2.200 147 c HA 0.432 5.002 4.570 -0.000 0.000 0.328 147 c C 0.209 174.183 174.090 -0.192 0.000 1.148 147 c CA -0.610 55.595 56.329 -0.207 0.000 1.624 147 c CB -0.485 41.913 42.510 -0.187 0.000 2.167 147 c HN 0.863 nan 8.230 nan 0.000 0.484 148 D N 0.477 120.765 120.400 -0.186 0.000 2.516 148 D HA 0.050 4.690 4.640 -0.000 0.000 0.241 148 D C 0.060 176.302 176.300 -0.097 0.000 1.246 148 D CA 0.032 53.956 54.000 -0.127 0.000 0.808 148 D CB -0.008 40.756 40.800 -0.059 0.000 1.147 148 D HN 0.602 nan 8.370 nan 0.000 0.527 149 Q N -0.151 119.573 119.800 -0.127 0.000 2.365 149 Q HA 0.521 4.861 4.340 -0.000 0.000 0.269 149 Q C -1.262 174.719 176.000 -0.030 0.000 1.061 149 Q CA -0.840 54.981 55.803 0.030 0.000 0.816 149 Q CB 2.327 31.157 28.738 0.154 0.000 1.325 149 Q HN 0.066 nan 8.270 nan 0.000 0.446 150 Y N 0.295 120.673 120.300 0.129 0.000 2.602 150 Y HA 0.445 4.996 4.550 0.000 0.000 0.330 150 Y C 0.064 176.048 175.900 0.140 0.000 1.114 150 Y CA -1.110 57.071 58.100 0.134 0.000 1.182 150 Y CB 1.092 39.614 38.460 0.105 0.000 1.305 150 Y HN 0.400 nan 8.280 nan 0.000 0.502 151 I N 1.409 122.175 120.570 0.327 0.000 2.353 151 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 151 I C 0.495 176.715 176.117 0.171 0.000 0.992 151 I CA -0.077 61.355 61.300 0.220 0.000 1.268 151 I CB 0.661 38.791 38.000 0.216 0.000 1.387 151 I HN 0.765 nan 8.210 nan 0.000 0.478 152 G N 6.280 115.150 108.800 0.117 0.000 3.176 152 G HA2 0.784 4.744 3.960 -0.000 0.000 0.272 152 G HA3 0.784 4.744 3.960 -0.000 0.000 0.272 152 G C -1.078 173.858 174.900 0.059 0.000 1.349 152 G CA -0.559 44.590 45.100 0.082 0.000 0.953 152 G HN 0.393 nan 8.290 nan 0.000 0.559 153 I N 0.126 120.723 120.570 0.044 0.000 2.433 153 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 153 I C -1.167 175.000 176.117 0.083 0.000 1.001 153 I CA -0.741 60.580 61.300 0.036 0.000 1.119 153 I CB 2.208 40.200 38.000 -0.013 0.000 1.289 153 I HN 0.538 nan 8.210 nan 0.000 0.438 154 H N 5.868 124.926 119.070 -0.020 0.000 2.792 154 H HA 0.436 4.992 4.556 0.000 0.000 0.298 154 H C -0.512 174.805 175.328 -0.018 0.000 1.042 154 H CA -0.746 55.293 56.048 -0.015 0.000 1.300 154 H CB 0.692 30.449 29.762 -0.009 0.000 1.431 154 H HN 0.404 nan 8.280 nan 0.000 0.496 155 R N 2.992 123.273 120.500 -0.366 0.000 2.522 155 R HA 0.122 4.462 4.340 -0.000 0.000 0.284 155 R C -0.110 175.892 176.300 -0.497 0.000 1.032 155 R CA 0.316 56.228 56.100 -0.314 0.000 1.049 155 R CB 0.192 30.377 30.300 -0.192 0.000 0.956 155 R HN 0.789 nan 8.270 nan 0.000 0.422 156 D N 2.056 122.290 120.400 -0.278 0.000 2.487 156 D HA 0.169 4.809 4.640 -0.000 0.000 0.262 156 D C 0.395 176.629 176.300 -0.110 0.000 1.130 156 D CA -0.719 53.162 54.000 -0.198 0.000 1.038 156 D CB 0.539 41.287 40.800 -0.087 0.000 1.142 156 D HN 0.228 nan 8.370 nan 0.000 0.575 157 R N 0.025 120.490 120.500 -0.059 0.000 2.134 157 R HA -0.159 4.181 4.340 -0.000 0.000 0.248 157 R C 1.671 177.950 176.300 -0.034 0.000 1.143 157 R CA 2.041 58.120 56.100 -0.034 0.000 0.957 157 R CB -1.022 29.270 30.300 -0.014 0.000 0.867 157 R HN 0.574 nan 8.270 nan 0.000 0.441 158 N N -1.113 117.566 118.700 -0.035 0.000 2.467 158 N HA 0.043 4.783 4.740 -0.000 0.000 0.184 158 N C 0.363 175.850 175.510 -0.037 0.000 1.106 158 N CA 0.468 53.499 53.050 -0.031 0.000 0.892 158 N CB 0.552 39.023 38.487 -0.026 0.000 0.969 158 N HN 0.468 nan 8.380 nan 0.000 0.454 159 G N 0.982 109.751 108.800 -0.053 0.000 2.144 159 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 159 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 159 G C -0.475 174.390 174.900 -0.058 0.000 0.988 159 G CA -0.625 44.442 45.100 -0.056 0.000 0.659 159 G HN 0.235 nan 8.290 nan 0.000 0.522 160 N N 1.031 119.694 118.700 -0.061 0.000 2.420 160 N HA 0.211 4.951 4.740 -0.000 0.000 0.262 160 N C 0.607 176.075 175.510 -0.070 0.000 1.144 160 N CA 0.029 53.045 53.050 -0.056 0.000 0.952 160 N CB 0.417 38.876 38.487 -0.047 0.000 1.081 160 N HN 0.418 nan 8.380 nan 0.000 0.480 161 R N 2.888 123.352 120.500 -0.060 0.000 3.268 161 R HA 0.135 4.475 4.340 -0.000 0.000 0.217 161 R C 0.154 176.426 176.300 -0.046 0.000 1.568 161 R CA -0.220 55.844 56.100 -0.061 0.000 1.322 161 R CB 0.108 30.377 30.300 -0.051 0.000 1.280 161 R HN 0.222 nan 8.270 nan 0.000 0.667 162 R N 1.586 122.063 120.500 -0.039 0.000 2.491 162 R HA 0.096 4.435 4.340 -0.000 0.000 0.283 162 R C -0.173 176.124 176.300 -0.005 0.000 1.072 162 R CA -0.588 55.499 56.100 -0.021 0.000 1.048 162 R CB 0.489 30.794 30.300 0.008 0.000 0.983 162 R HN 0.119 nan 8.270 nan 0.000 0.450 163 L N 3.731 124.928 121.223 -0.044 0.000 2.319 163 L HA 0.221 4.561 4.340 -0.000 0.000 0.280 163 L C 0.057 176.916 176.870 -0.017 0.000 1.099 163 L CA 0.192 55.010 54.840 -0.036 0.000 0.828 163 L CB 1.368 43.362 42.059 -0.109 0.000 1.150 163 L HN 0.477 nan 8.230 nan 0.000 0.442 164 V N 1.585 121.511 119.914 0.020 0.000 3.167 164 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 164 V C -0.417 175.693 176.094 0.026 0.000 1.207 164 V CA -1.051 61.254 62.300 0.009 0.000 1.059 164 V CB 1.938 33.773 31.823 0.019 0.000 1.079 164 V HN 0.203 nan 8.190 nan 0.000 0.446 165 V N 1.580 121.492 119.914 -0.002 0.000 2.555 165 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 165 V C 0.507 176.641 176.094 0.067 0.000 1.044 165 V CA 0.841 63.166 62.300 0.042 0.000 1.026 165 V CB 0.956 32.786 31.823 0.011 0.000 0.981 165 V HN 1.175 nan 8.190 nan 0.000 0.480 166 T N 3.203 117.828 114.554 0.118 0.000 2.900 166 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 166 T C 0.371 175.159 174.700 0.147 0.000 1.044 166 T CA -0.622 61.540 62.100 0.103 0.000 0.995 166 T CB 1.728 70.650 68.868 0.090 0.000 1.072 166 T HN 0.742 nan 8.240 nan 0.000 0.473 167 E N 2.463 122.729 120.200 0.109 0.000 2.447 167 E HA 0.144 4.494 4.350 -0.000 0.000 0.204 167 E C 0.823 177.478 176.600 0.093 0.000 0.977 167 E CA 0.247 56.723 56.400 0.126 0.000 0.950 167 E CB 0.730 30.484 29.700 0.091 0.000 0.975 167 E HN 0.665 nan 8.360 nan 0.000 0.496 168 E N 0.517 120.753 120.200 0.059 0.000 2.391 168 E HA 0.069 4.419 4.350 -0.000 0.000 0.206 168 E C 0.101 176.705 176.600 0.007 0.000 0.851 168 E CA 0.223 56.641 56.400 0.031 0.000 1.059 168 E CB 0.492 30.212 29.700 0.033 0.000 1.065 168 E HN -0.096 nan 8.360 nan 0.000 0.512 169 N N 1.323 120.032 118.700 0.016 0.000 2.841 169 N HA 0.204 4.944 4.740 -0.000 0.000 0.257 169 N C -2.815 172.694 175.510 -0.002 0.000 1.396 169 N CA -2.047 51.004 53.050 0.003 0.000 0.823 169 N CB 1.020 39.521 38.487 0.023 0.000 1.162 169 N HN -0.045 nan 8.380 nan 0.000 0.503 170 P HA 0.107 nan 4.420 nan 0.000 0.275 170 P C 0.126 177.432 177.300 0.009 0.000 1.228 170 P CA -0.294 62.791 63.100 -0.025 0.000 0.786 170 P CB 1.560 33.115 31.700 -0.241 0.000 0.927 171 L N 1.833 123.097 121.223 0.069 0.000 2.464 171 L HA 0.194 4.534 4.340 -0.000 0.000 0.264 171 L C 1.133 178.070 176.870 0.111 0.000 1.199 171 L CA 0.049 54.933 54.840 0.074 0.000 0.818 171 L CB 0.260 42.382 42.059 0.104 0.000 1.102 171 L HN 0.399 nan 8.230 nan 0.000 0.473 172 E N 2.398 122.669 120.200 0.119 0.000 2.256 172 E HA 0.657 5.007 4.350 -0.000 0.000 0.267 172 E C -1.387 175.328 176.600 0.193 0.000 0.892 172 E CA -0.661 55.836 56.400 0.162 0.000 0.775 172 E CB 2.653 32.447 29.700 0.157 0.000 1.207 172 E HN 0.340 nan 8.360 nan 0.000 0.420 173 L N 1.058 122.413 121.223 0.221 0.000 2.415 173 L HA 0.646 4.986 4.340 -0.000 0.000 0.256 173 L C -0.688 176.290 176.870 0.179 0.000 1.010 173 L CA -1.246 53.731 54.840 0.228 0.000 0.826 173 L CB 1.957 44.194 42.059 0.296 0.000 1.405 173 L HN 0.354 nan 8.230 nan 0.000 0.410 174 V N -0.703 119.302 119.914 0.152 0.000 3.001 174 V HA 0.668 4.788 4.120 -0.000 0.000 0.314 174 V C -0.844 175.333 176.094 0.140 0.000 1.099 174 V CA -0.827 61.537 62.300 0.107 0.000 0.989 174 V CB 2.110 33.950 31.823 0.028 0.000 1.040 174 V HN 0.577 nan 8.190 nan 0.000 0.434 175 L N 3.445 124.734 121.223 0.111 0.000 2.313 175 L HA 0.645 4.985 4.340 -0.000 0.000 0.283 175 L C -0.865 176.119 176.870 0.189 0.000 1.013 175 L CA -0.583 54.312 54.840 0.092 0.000 0.816 175 L CB 1.671 43.640 42.059 -0.150 0.000 1.236 175 L HN 0.591 nan 8.230 nan 0.000 0.419 176 L N 3.902 125.290 121.223 0.275 0.000 2.325 176 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 176 L C -0.155 176.846 176.870 0.219 0.000 1.004 176 L CA -0.689 54.311 54.840 0.267 0.000 0.823 176 L CB 1.308 43.546 42.059 0.298 0.000 1.236 176 L HN 0.357 nan 8.230 nan 0.000 0.415 177 K N 4.386 124.847 120.400 0.101 0.000 2.436 177 K HA 0.452 4.772 4.320 -0.000 0.000 0.282 177 K C -0.504 175.931 176.600 -0.274 0.000 1.044 177 K CA 0.526 56.654 56.287 -0.266 0.000 1.028 177 K CB 0.419 32.808 32.500 -0.184 0.000 0.919 177 K HN 0.686 nan 8.250 nan 0.000 0.474 178 A N 4.056 126.541 122.820 -0.558 0.000 2.354 178 A HA 0.516 4.836 4.320 -0.000 0.000 0.281 178 A C 0.328 177.733 177.584 -0.298 0.000 1.174 178 A CA -0.181 51.503 52.037 -0.589 0.000 0.828 178 A CB -0.161 18.249 19.000 -0.984 0.000 1.099 178 A HN 0.910 nan 8.150 nan 0.000 0.516 179 K N 0.000 120.331 120.400 -0.116 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 179 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543