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 1u8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTLLILGDS LSAGYRMSAS AAWPALLNDK WQSKTSVVNA SISGDTSQQG DATA SEQUENCE LARLPALLKQ HQPRWVLVEL GGNDGLRGFQ PQQTEQTLRQ ILQDVKAANA DATA SEQUENCE EPLLMQIRLP ANYGRRYNEA FSAIYPKLAK EFDVPLLPFF MEEVYLKPQW DATA SEQUENCE MQDDGIHPNR DAQPFIADWM AKQLQPLVXH 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 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.075 52.037 0.063 0.000 0.836 1 A CB 0.000 19.037 19.000 0.062 0.000 0.831 2 D N 1.625 122.091 120.400 0.110 0.000 2.339 2 D HA 0.467 5.107 4.640 -0.000 0.000 0.245 2 D C 0.085 176.525 176.300 0.234 0.000 1.115 2 D CA 0.762 54.829 54.000 0.111 0.000 0.917 2 D CB 1.276 42.162 40.800 0.143 0.000 1.192 2 D HN 0.371 nan 8.370 nan 0.000 0.428 3 T N 1.480 116.142 114.554 0.181 0.000 2.792 3 T HA 0.354 4.704 4.350 -0.000 0.000 0.280 3 T C -0.342 174.605 174.700 0.410 0.000 0.990 3 T CA -0.638 61.614 62.100 0.254 0.000 0.960 3 T CB 1.112 70.063 68.868 0.137 0.000 0.939 3 T HN 0.114 nan 8.240 nan 0.000 0.439 4 L N 5.054 126.550 121.223 0.455 0.000 2.265 4 L HA 0.693 5.033 4.340 -0.000 0.000 0.289 4 L C -0.999 176.003 176.870 0.220 0.000 1.033 4 L CA -0.803 54.314 54.840 0.463 0.000 0.814 4 L CB 0.667 42.959 42.059 0.389 0.000 1.203 4 L HN 0.552 nan 8.230 nan 0.000 0.423 5 L N 6.463 127.793 121.223 0.180 0.000 2.307 5 L HA 0.602 4.942 4.340 -0.000 0.000 0.282 5 L C -0.856 176.063 176.870 0.082 0.000 1.051 5 L CA 0.059 54.938 54.840 0.065 0.000 0.804 5 L CB 1.113 43.210 42.059 0.063 0.000 1.197 5 L HN 0.601 nan 8.230 nan 0.000 0.431 6 I N 6.091 126.675 120.570 0.024 0.000 2.355 6 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 6 I C -0.951 175.187 176.117 0.035 0.000 0.999 6 I CA -0.552 60.774 61.300 0.042 0.000 1.163 6 I CB 1.610 39.594 38.000 -0.026 0.000 1.316 6 I HN 0.463 nan 8.210 nan 0.000 0.454 7 L N 7.573 128.841 121.223 0.074 0.000 2.297 7 L HA 0.773 5.113 4.340 -0.000 0.000 0.277 7 L C 0.082 177.007 176.870 0.092 0.000 1.040 7 L CA 0.402 55.285 54.840 0.071 0.000 0.867 7 L CB 0.388 42.491 42.059 0.073 0.000 1.244 7 L HN 0.649 nan 8.230 nan 0.000 0.433 8 G N 2.574 111.424 108.800 0.084 0.000 2.782 8 G HA2 0.538 4.498 3.960 -0.000 0.000 0.304 8 G HA3 0.538 4.498 3.960 -0.000 0.000 0.304 8 G C -1.488 173.473 174.900 0.101 0.000 1.315 8 G CA -0.112 45.057 45.100 0.115 0.000 0.791 8 G HN 0.499 nan 8.290 nan 0.000 0.519 9 D N -1.726 118.751 120.400 0.129 0.000 2.577 9 D HA 0.456 5.096 4.640 -0.000 0.000 0.248 9 D C 1.681 178.068 176.300 0.146 0.000 1.181 9 D CA 0.387 54.461 54.000 0.123 0.000 1.083 9 D CB 0.190 41.063 40.800 0.122 0.000 1.198 9 D HN 0.306 nan 8.370 nan 0.000 0.626 10 S N -1.442 114.362 115.700 0.174 0.000 2.400 10 S HA -0.100 4.370 4.470 -0.000 0.000 0.232 10 S C 1.938 176.695 174.600 0.262 0.000 1.025 10 S CA 0.841 59.166 58.200 0.207 0.000 0.993 10 S CB -0.739 62.616 63.200 0.258 0.000 0.808 10 S HN 0.410 nan 8.310 nan 0.000 0.478 11 L N 0.542 121.948 121.223 0.305 0.000 2.187 11 L HA -0.076 4.264 4.340 -0.000 0.000 0.213 11 L C 2.380 179.589 176.870 0.565 0.000 1.100 11 L CA 1.269 56.366 54.840 0.429 0.000 0.765 11 L CB -0.396 41.881 42.059 0.363 0.000 0.904 11 L HN 0.333 nan 8.230 nan 0.000 0.437 12 S N -1.071 114.836 115.700 0.345 0.000 2.499 12 S HA 0.170 4.640 4.470 -0.000 0.000 0.225 12 S C 2.010 176.495 174.600 -0.192 0.000 1.050 12 S CA 0.521 58.765 58.200 0.073 0.000 0.928 12 S CB 0.456 63.699 63.200 0.071 0.000 0.803 12 S HN 0.399 nan 8.310 nan 0.000 0.506 13 A N 1.134 123.930 122.820 -0.040 0.000 2.016 13 A HA 0.521 4.841 4.320 -0.000 0.000 0.217 13 A C 1.205 178.756 177.584 -0.055 0.000 1.162 13 A CA 0.862 52.856 52.037 -0.072 0.000 0.662 13 A CB -0.726 18.268 19.000 -0.012 0.000 0.812 13 A HN 0.950 nan 8.150 nan 0.000 0.450 14 G N -2.336 106.481 108.800 0.029 0.000 2.907 14 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 14 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 14 G C -0.740 174.214 174.900 0.091 0.000 1.115 14 G CA -0.198 44.937 45.100 0.057 0.000 0.760 14 G HN 1.023 nan 8.290 nan 0.000 0.620 15 Y N 3.414 123.689 120.300 -0.042 0.000 2.334 15 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 15 Y C 1.389 177.228 175.900 -0.102 0.000 0.960 15 Y CA -0.410 57.600 58.100 -0.149 0.000 1.164 15 Y CB 0.857 39.086 38.460 -0.386 0.000 1.155 15 Y HN 0.919 nan 8.280 nan 0.000 0.478 16 R N 4.524 124.713 120.500 -0.518 0.000 3.531 16 R HA -0.201 4.139 4.340 -0.000 0.000 0.280 16 R C -1.052 175.157 176.300 -0.151 0.000 1.130 16 R CA 1.250 57.127 56.100 -0.371 0.000 0.757 16 R CB -1.873 28.185 30.300 -0.404 0.000 1.218 16 R HN 0.821 nan 8.270 nan 0.000 0.454 17 M N -3.101 116.433 119.600 -0.110 0.000 2.721 17 M HA 0.495 4.975 4.480 -0.000 0.000 0.271 17 M C -0.024 176.236 176.300 -0.067 0.000 1.259 17 M CA -0.922 54.341 55.300 -0.062 0.000 0.835 17 M CB 2.018 34.602 32.600 -0.026 0.000 1.689 17 M HN 0.001 nan 8.290 nan 0.000 0.470 18 S N 0.833 116.499 115.700 -0.057 0.000 2.624 18 S HA 0.641 5.111 4.470 -0.000 0.000 0.263 18 S C 1.006 175.565 174.600 -0.069 0.000 1.287 18 S CA -0.130 58.034 58.200 -0.060 0.000 0.990 18 S CB 1.308 64.477 63.200 -0.052 0.000 0.950 18 S HN 0.982 nan 8.310 nan 0.000 0.561 19 A N 1.456 124.232 122.820 -0.074 0.000 1.969 19 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 19 A C 2.406 179.924 177.584 -0.109 0.000 1.169 19 A CA 1.731 53.709 52.037 -0.098 0.000 0.635 19 A CB -1.616 17.328 19.000 -0.093 0.000 0.810 19 A HN 1.382 nan 8.150 nan 0.000 0.445 20 S N -0.227 115.423 115.700 -0.084 0.000 2.442 20 S HA 0.110 4.580 4.470 -0.000 0.000 0.236 20 S C 1.727 176.277 174.600 -0.084 0.000 1.007 20 S CA 1.175 59.326 58.200 -0.082 0.000 0.965 20 S CB -0.358 62.806 63.200 -0.060 0.000 0.773 20 S HN 0.859 nan 8.310 nan 0.000 0.504 21 A N 0.941 123.715 122.820 -0.077 0.000 2.147 21 A HA 0.733 5.053 4.320 -0.000 0.000 0.211 21 A C 1.221 178.761 177.584 -0.074 0.000 1.160 21 A CA 0.316 52.314 52.037 -0.066 0.000 0.781 21 A CB -0.635 18.338 19.000 -0.045 0.000 0.842 21 A HN 0.787 nan 8.150 nan 0.000 0.475 22 A N 0.062 122.816 122.820 -0.110 0.000 2.386 22 A HA 0.360 4.680 4.320 -0.000 0.000 0.248 22 A C 1.156 178.614 177.584 -0.209 0.000 1.082 22 A CA -0.035 51.910 52.037 -0.153 0.000 0.789 22 A CB -0.182 18.678 19.000 -0.233 0.000 1.025 22 A HN 0.855 nan 8.150 nan 0.000 0.490 23 W N 1.123 122.319 121.300 -0.173 0.000 2.325 23 W HA -0.123 4.537 4.660 0.000 0.000 0.299 23 W C -1.824 174.554 176.519 -0.234 0.000 1.215 23 W CA 1.672 58.874 57.345 -0.238 0.000 1.244 23 W CB -2.332 26.928 29.460 -0.333 0.000 1.140 23 W HN 0.501 nan 8.180 nan 0.000 0.523 24 P HA -0.128 nan 4.420 nan 0.000 0.218 24 P C 2.186 179.271 177.300 -0.359 0.000 1.148 24 P CA 3.517 66.181 63.100 -0.727 0.000 0.822 24 P CB -0.363 30.788 31.700 -0.915 0.000 0.784 25 A N -0.730 121.911 122.820 -0.297 0.000 1.930 25 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 25 A C 2.115 179.608 177.584 -0.153 0.000 1.175 25 A CA 1.234 53.158 52.037 -0.189 0.000 0.627 25 A CB -1.514 17.392 19.000 -0.157 0.000 0.815 25 A HN 0.115 nan 8.150 nan 0.000 0.443 26 L N -1.040 120.094 121.223 -0.148 0.000 2.156 26 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 26 L C 2.499 179.265 176.870 -0.172 0.000 1.095 26 L CA 0.868 55.629 54.840 -0.133 0.000 0.770 26 L CB -0.545 41.443 42.059 -0.118 0.000 0.914 26 L HN 0.448 nan 8.230 nan 0.000 0.439 27 L N 0.548 121.640 121.223 -0.217 0.000 2.109 27 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 27 L C 2.116 178.753 176.870 -0.388 0.000 1.086 27 L CA 1.696 56.291 54.840 -0.409 0.000 0.760 27 L CB -0.733 41.051 42.059 -0.459 0.000 0.910 27 L HN 0.212 nan 8.230 nan 0.000 0.437 28 N N -0.407 118.162 118.700 -0.218 0.000 2.166 28 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 28 N C 1.477 176.974 175.510 -0.022 0.000 1.019 28 N CA 1.562 54.567 53.050 -0.075 0.000 0.856 28 N CB -0.140 38.308 38.487 -0.065 0.000 0.993 28 N HN 0.382 nan 8.380 nan 0.000 0.426 29 D N 0.126 120.487 120.400 -0.064 0.000 2.097 29 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 29 D C 1.652 177.951 176.300 -0.002 0.000 0.989 29 D CA 1.270 55.250 54.000 -0.033 0.000 0.827 29 D CB -0.239 40.527 40.800 -0.057 0.000 0.966 29 D HN 0.649 nan 8.370 nan 0.000 0.456 30 K N -1.070 119.310 120.400 -0.034 0.000 2.432 30 K HA -0.057 4.263 4.320 -0.000 0.000 0.196 30 K C 0.742 177.470 176.600 0.213 0.000 1.038 30 K CA 0.412 56.719 56.287 0.033 0.000 0.986 30 K CB -0.113 32.369 32.500 -0.031 0.000 0.782 30 K HN 0.077 nan 8.250 nan 0.000 0.485 31 W N 3.321 124.559 121.300 -0.105 0.000 3.086 31 W HA 0.290 4.949 4.660 -0.000 0.000 0.436 31 W C -0.295 176.201 176.519 -0.040 0.000 0.939 31 W CA -1.224 56.041 57.345 -0.134 0.000 2.108 31 W CB -0.481 28.840 29.460 -0.232 0.000 1.093 31 W HN 0.206 nan 8.180 nan 0.000 0.783 32 Q N 0.789 120.691 119.800 0.170 0.000 2.289 32 Q HA 0.120 4.460 4.340 -0.000 0.000 0.273 32 Q C 1.237 177.294 176.000 0.094 0.000 1.029 32 Q CA 0.865 56.732 55.803 0.106 0.000 0.896 32 Q CB 0.563 29.341 28.738 0.067 0.000 1.182 32 Q HN 0.121 nan 8.270 nan 0.000 0.385 33 S N 2.268 118.017 115.700 0.081 0.000 3.698 33 S HA -0.166 4.304 4.470 -0.000 0.000 0.338 33 S C -0.078 174.563 174.600 0.069 0.000 1.089 33 S CA 1.554 59.792 58.200 0.064 0.000 0.991 33 S CB -0.380 62.849 63.200 0.047 0.000 0.909 33 S HN 0.844 nan 8.310 nan 0.000 0.485 34 K N -0.902 119.553 120.400 0.093 0.000 2.834 34 K HA 0.319 4.639 4.320 -0.000 0.000 0.226 34 K C 0.209 176.875 176.600 0.110 0.000 1.764 34 K CA 0.821 57.165 56.287 0.094 0.000 1.093 34 K CB -0.184 32.394 32.500 0.129 0.000 2.090 34 K HN 0.314 nan 8.250 nan 0.000 0.450 35 T N 0.782 115.412 114.554 0.126 0.000 2.893 35 T HA 0.299 4.649 4.350 -0.000 0.000 0.293 35 T C -0.846 173.998 174.700 0.240 0.000 1.027 35 T CA -0.518 61.682 62.100 0.168 0.000 0.988 35 T CB 2.561 71.442 68.868 0.022 0.000 1.043 35 T HN 0.052 nan 8.240 nan 0.000 0.461 36 S N 1.772 117.609 115.700 0.228 0.000 2.475 36 S HA 0.557 5.027 4.470 -0.000 0.000 0.281 36 S C -0.407 174.307 174.600 0.190 0.000 1.198 36 S CA -0.563 57.744 58.200 0.179 0.000 1.063 36 S CB 0.184 63.460 63.200 0.127 0.000 0.972 36 S HN 0.484 nan 8.310 nan 0.000 0.486 37 V N 6.282 126.272 119.914 0.128 0.000 2.347 37 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 37 V C -0.354 175.719 176.094 -0.035 0.000 1.021 37 V CA -0.661 61.678 62.300 0.066 0.000 0.847 37 V CB 1.466 33.288 31.823 -0.002 0.000 0.990 37 V HN 0.730 nan 8.190 nan 0.000 0.444 38 V N 4.600 124.470 119.914 -0.074 0.000 2.347 38 V HA 0.356 4.476 4.120 -0.000 0.000 0.280 38 V C 0.173 176.168 176.094 -0.165 0.000 1.021 38 V CA -0.631 61.562 62.300 -0.179 0.000 0.847 38 V CB 1.629 33.209 31.823 -0.404 0.000 0.990 38 V HN 0.846 nan 8.190 nan 0.000 0.444 39 N N 4.387 122.988 118.700 -0.166 0.000 2.521 39 N HA 0.358 5.098 4.740 -0.000 0.000 0.236 39 N C 0.145 175.586 175.510 -0.115 0.000 1.067 39 N CA -0.210 52.738 53.050 -0.171 0.000 0.939 39 N CB 1.337 39.684 38.487 -0.233 0.000 1.201 39 N HN 0.769 nan 8.380 nan 0.000 0.511 40 A N 2.373 125.146 122.820 -0.077 0.000 3.290 40 A HA 0.415 4.735 4.320 -0.000 0.000 0.297 40 A C -0.277 177.303 177.584 -0.006 0.000 1.285 40 A CA -0.480 51.541 52.037 -0.025 0.000 1.060 40 A CB -0.242 18.763 19.000 0.009 0.000 1.114 40 A HN 0.438 nan 8.150 nan 0.000 0.601 41 S N 0.071 115.756 115.700 -0.025 0.000 2.532 41 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 41 S C -0.486 174.119 174.600 0.008 0.000 1.083 41 S CA -0.385 57.816 58.200 0.002 0.000 1.025 41 S CB 1.466 64.660 63.200 -0.010 0.000 1.056 41 S HN 0.443 nan 8.310 nan 0.000 0.494 42 I N 1.301 121.891 120.570 0.034 0.000 2.569 42 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 42 I C -0.144 176.010 176.117 0.061 0.000 1.088 42 I CA -0.619 60.703 61.300 0.037 0.000 1.047 42 I CB 2.253 40.276 38.000 0.037 0.000 1.237 42 I HN 0.451 nan 8.210 nan 0.000 0.421 43 S N 3.241 118.979 115.700 0.064 0.000 2.560 43 S HA 0.287 4.757 4.470 -0.000 0.000 0.284 43 S C 1.119 175.780 174.600 0.101 0.000 1.327 43 S CA 0.869 59.131 58.200 0.104 0.000 1.055 43 S CB 0.838 64.103 63.200 0.108 0.000 0.868 43 S HN 1.156 nan 8.310 nan 0.000 0.506 44 G N 2.652 111.524 108.800 0.121 0.000 2.179 44 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 44 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 44 G C -0.281 174.664 174.900 0.075 0.000 0.977 44 G CA 0.107 45.267 45.100 0.099 0.000 0.641 44 G HN 0.677 nan 8.290 nan 0.000 0.533 45 D N 1.850 122.295 120.400 0.075 0.000 2.417 45 D HA 0.474 5.114 4.640 -0.000 0.000 0.250 45 D C 1.465 177.801 176.300 0.059 0.000 1.166 45 D CA 1.053 55.095 54.000 0.070 0.000 0.881 45 D CB 0.799 41.642 40.800 0.071 0.000 1.164 45 D HN 0.495 nan 8.370 nan 0.000 0.467 46 T N -0.738 113.854 114.554 0.063 0.000 2.770 46 T HA 0.189 4.539 4.350 -0.000 0.000 0.281 46 T C 1.550 176.301 174.700 0.084 0.000 0.981 46 T CA -0.218 61.910 62.100 0.046 0.000 0.955 46 T CB 0.958 69.893 68.868 0.112 0.000 1.060 46 T HN 0.246 nan 8.240 nan 0.000 0.531 47 S N -0.687 115.072 115.700 0.097 0.000 2.423 47 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 47 S C 2.034 176.693 174.600 0.098 0.000 1.014 47 S CA 0.928 59.188 58.200 0.099 0.000 0.965 47 S CB -0.695 62.565 63.200 0.100 0.000 0.785 47 S HN 0.772 nan 8.310 nan 0.000 0.495 48 Q N 1.044 120.919 119.800 0.124 0.000 2.083 48 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 48 Q C 2.429 178.483 176.000 0.090 0.000 0.969 48 Q CA 1.224 57.092 55.803 0.108 0.000 0.838 48 Q CB -0.167 28.649 28.738 0.130 0.000 0.900 48 Q HN 0.712 nan 8.270 nan 0.000 0.436 49 Q N -0.796 119.062 119.800 0.096 0.000 2.135 49 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 49 Q C 1.979 178.020 176.000 0.068 0.000 0.981 49 Q CA 1.202 57.052 55.803 0.079 0.000 0.856 49 Q CB -0.233 28.554 28.738 0.082 0.000 0.902 49 Q HN 0.486 nan 8.270 nan 0.000 0.425 50 G N 1.407 110.250 108.800 0.071 0.000 2.404 50 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 50 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 50 G C 1.410 176.345 174.900 0.057 0.000 1.174 50 G CA 0.668 45.807 45.100 0.065 0.000 0.780 50 G HN 0.280 nan 8.290 nan 0.000 0.537 51 L N 1.540 122.797 121.223 0.056 0.000 2.127 51 L HA 0.123 4.463 4.340 -0.000 0.000 0.211 51 L C 2.919 179.816 176.870 0.045 0.000 1.089 51 L CA 2.086 56.954 54.840 0.047 0.000 0.757 51 L CB -0.705 41.382 42.059 0.046 0.000 0.899 51 L HN 0.228 nan 8.230 nan 0.000 0.434 52 A N -0.309 122.541 122.820 0.049 0.000 1.972 52 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 52 A C 2.380 179.988 177.584 0.041 0.000 1.169 52 A CA 1.732 53.795 52.037 0.044 0.000 0.635 52 A CB -0.464 18.564 19.000 0.047 0.000 0.810 52 A HN 0.572 nan 8.150 nan 0.000 0.446 53 R N -1.384 119.143 120.500 0.046 0.000 2.210 53 R HA 0.124 4.464 4.340 -0.000 0.000 0.203 53 R C 1.891 178.220 176.300 0.049 0.000 1.010 53 R CA 0.512 56.640 56.100 0.046 0.000 1.008 53 R CB -0.402 29.928 30.300 0.050 0.000 0.923 53 R HN 0.426 nan 8.270 nan 0.000 0.469 54 L N 2.755 124.008 121.223 0.049 0.000 1.990 54 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 54 L C -0.937 175.961 176.870 0.046 0.000 1.072 54 L CA 2.194 57.064 54.840 0.051 0.000 0.755 54 L CB -1.054 41.031 42.059 0.043 0.000 0.889 54 L HN 0.023 nan 8.230 nan 0.000 0.432 55 P HA -0.271 nan 4.420 nan 0.000 0.215 55 P C 1.480 178.794 177.300 0.023 0.000 1.163 55 P CA 2.610 65.726 63.100 0.027 0.000 0.894 55 P CB -0.305 31.408 31.700 0.023 0.000 0.791 56 A N -0.387 122.446 122.820 0.021 0.000 1.933 56 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 56 A C 2.514 180.101 177.584 0.005 0.000 1.175 56 A CA 1.541 53.582 52.037 0.007 0.000 0.628 56 A CB -1.601 17.404 19.000 0.008 0.000 0.814 56 A HN 0.133 nan 8.150 nan 0.000 0.444 57 L N -0.773 120.481 121.223 0.051 0.000 2.056 57 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 57 L C 2.585 179.524 176.870 0.115 0.000 1.078 57 L CA 1.018 55.934 54.840 0.127 0.000 0.749 57 L CB -0.565 41.602 42.059 0.182 0.000 0.901 57 L HN 0.373 nan 8.230 nan 0.000 0.433 58 L N -0.232 121.037 121.223 0.077 0.000 1.994 58 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 58 L C 2.724 179.611 176.870 0.028 0.000 1.071 58 L CA 1.482 56.358 54.840 0.061 0.000 0.745 58 L CB -0.570 41.514 42.059 0.041 0.000 0.892 58 L HN 0.224 nan 8.230 nan 0.000 0.431 59 K N 0.156 120.558 120.400 0.003 0.000 2.020 59 K HA -0.285 4.035 4.320 -0.000 0.000 0.212 59 K C 2.229 178.796 176.600 -0.055 0.000 1.050 59 K CA 2.281 58.556 56.287 -0.020 0.000 0.929 59 K CB -0.101 32.386 32.500 -0.021 0.000 0.714 59 K HN 0.499 nan 8.250 nan 0.000 0.443 60 Q N -1.493 118.237 119.800 -0.116 0.000 2.172 60 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 60 Q C 1.392 177.215 176.000 -0.296 0.000 0.964 60 Q CA 1.165 56.824 55.803 -0.240 0.000 0.855 60 Q CB -0.090 28.423 28.738 -0.374 0.000 0.918 60 Q HN 0.473 nan 8.270 nan 0.000 0.444 61 H N 0.667 119.744 119.070 0.012 0.000 2.592 61 H HA 0.176 4.733 4.556 0.000 0.000 0.265 61 H C 0.126 175.459 175.328 0.009 0.000 0.955 61 H CA 0.418 56.476 56.048 0.017 0.000 1.175 61 H CB 0.380 30.159 29.762 0.029 0.000 1.433 61 H HN 0.382 nan 8.280 nan 0.000 0.537 62 Q N 1.195 121.045 119.800 0.084 0.000 2.417 62 Q HA -0.132 4.208 4.340 -0.000 0.000 0.350 62 Q C -2.184 173.829 176.000 0.021 0.000 1.364 62 Q CA -0.145 55.677 55.803 0.032 0.000 1.024 62 Q CB -1.027 27.714 28.738 0.005 0.000 1.235 62 Q HN 0.454 nan 8.270 nan 0.000 0.388 63 P HA 0.001 nan 4.420 nan 0.000 0.275 63 P C 0.014 177.241 177.300 -0.121 0.000 1.227 63 P CA 0.000 63.110 63.100 0.017 0.000 0.781 63 P CB 1.087 32.840 31.700 0.089 0.000 0.906 64 R N 2.553 122.857 120.500 -0.327 0.000 2.093 64 R HA 0.066 4.406 4.340 -0.000 0.000 0.224 64 R C 0.222 176.103 176.300 -0.699 0.000 1.101 64 R CA 1.190 56.827 56.100 -0.772 0.000 0.979 64 R CB 0.222 29.544 30.300 -1.630 0.000 0.877 64 R HN 0.577 nan 8.270 nan 0.000 0.441 65 W N -0.528 120.808 121.300 0.059 0.000 2.936 65 W HA 0.522 5.182 4.660 0.001 0.000 0.338 65 W C -1.366 175.195 176.519 0.070 0.000 1.121 65 W CA -0.994 56.391 57.345 0.067 0.000 1.209 65 W CB 1.411 30.922 29.460 0.085 0.000 1.420 65 W HN -0.429 nan 8.180 nan 0.000 0.516 66 V N 3.918 124.008 119.914 0.293 0.000 2.443 66 V HA 0.190 4.310 4.120 -0.000 0.000 0.293 66 V C -0.481 175.722 176.094 0.182 0.000 1.021 66 V CA -0.752 61.666 62.300 0.198 0.000 0.848 66 V CB 1.644 33.541 31.823 0.123 0.000 0.998 66 V HN 0.373 nan 8.190 nan 0.000 0.424 67 L N 7.249 128.581 121.223 0.181 0.000 2.278 67 L HA 0.533 4.872 4.340 -0.000 0.000 0.287 67 L C -0.240 176.722 176.870 0.154 0.000 1.072 67 L CA 0.424 55.369 54.840 0.174 0.000 0.819 67 L CB 1.218 43.401 42.059 0.206 0.000 1.176 67 L HN 0.451 nan 8.230 nan 0.000 0.435 68 V N 5.558 125.552 119.914 0.133 0.000 2.383 68 V HA 0.400 4.520 4.120 -0.000 0.000 0.275 68 V C 0.197 176.375 176.094 0.140 0.000 1.036 68 V CA -0.498 61.873 62.300 0.118 0.000 0.889 68 V CB 1.107 32.978 31.823 0.080 0.000 0.985 68 V HN 0.767 nan 8.190 nan 0.000 0.459 69 E N 6.444 126.735 120.200 0.151 0.000 3.108 69 E HA 0.489 4.839 4.350 -0.000 0.000 0.228 69 E C -1.670 175.012 176.600 0.137 0.000 1.176 69 E CA -0.156 56.339 56.400 0.159 0.000 0.881 69 E CB 0.878 30.731 29.700 0.255 0.000 1.354 69 E HN 0.668 nan 8.360 nan 0.000 0.400 70 L N 0.162 121.464 121.223 0.131 0.000 2.415 70 L HA 0.664 5.004 4.340 -0.000 0.000 0.256 70 L C 0.848 177.834 176.870 0.194 0.000 1.010 70 L CA -0.316 54.605 54.840 0.135 0.000 0.826 70 L CB 2.302 44.430 42.059 0.115 0.000 1.405 70 L HN 0.522 nan 8.230 nan 0.000 0.410 71 G N 0.123 109.036 108.800 0.189 0.000 2.428 71 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.199 71 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.199 71 G C 0.875 175.989 174.900 0.357 0.000 1.005 71 G CA 0.282 45.568 45.100 0.311 0.000 0.671 71 G HN 0.959 nan 8.290 nan 0.000 0.485 72 G N 0.969 109.892 108.800 0.206 0.000 2.469 72 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 72 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 72 G C 1.472 176.287 174.900 -0.142 0.000 1.136 72 G CA 1.746 46.847 45.100 0.001 0.000 0.759 72 G HN 0.511 nan 8.290 nan 0.000 0.562 73 N N 1.064 119.705 118.700 -0.099 0.000 2.270 73 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 73 N C 1.688 176.967 175.510 -0.384 0.000 1.016 73 N CA 1.265 54.210 53.050 -0.175 0.000 0.870 73 N CB -0.226 38.196 38.487 -0.107 0.000 0.979 73 N HN 0.261 nan 8.380 nan 0.000 0.431 74 D N 0.435 120.582 120.400 -0.423 0.000 2.078 74 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 74 D C 2.024 178.107 176.300 -0.362 0.000 0.990 74 D CA 1.409 54.958 54.000 -0.751 0.000 0.827 74 D CB -0.877 39.824 40.800 -0.166 0.000 0.975 74 D HN 0.269 nan 8.370 nan 0.000 0.451 75 G N 0.344 108.989 108.800 -0.259 0.000 2.422 75 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 75 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 75 G C 1.533 176.333 174.900 -0.168 0.000 1.146 75 G CA 0.341 45.218 45.100 -0.372 0.000 0.769 75 G HN 0.161 nan 8.290 nan 0.000 0.547 76 L N 0.164 121.203 121.223 -0.306 0.000 2.141 76 L HA 0.118 4.458 4.340 -0.000 0.000 0.209 76 L C 2.550 179.507 176.870 0.145 0.000 1.094 76 L CA 1.259 56.014 54.840 -0.141 0.000 0.763 76 L CB -0.113 41.842 42.059 -0.174 0.000 0.908 76 L HN 0.145 nan 8.230 nan 0.000 0.437 77 R N -1.122 119.376 120.500 -0.003 0.000 2.388 77 R HA 0.313 4.653 4.340 -0.000 0.000 0.247 77 R C 1.085 177.533 176.300 0.246 0.000 0.931 77 R CA 0.557 56.716 56.100 0.099 0.000 1.082 77 R CB 0.029 30.351 30.300 0.036 0.000 1.135 77 R HN 0.334 nan 8.270 nan 0.000 0.525 78 G N 1.297 110.218 108.800 0.201 0.000 2.179 78 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 78 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 78 G C 0.269 175.337 174.900 0.279 0.000 1.010 78 G CA -0.113 45.027 45.100 0.067 0.000 0.736 78 G HN 0.328 nan 8.290 nan 0.000 0.513 79 F N -0.236 119.790 119.950 0.128 0.000 2.587 79 F HA 0.170 4.697 4.527 -0.000 0.000 0.319 79 F C 1.330 177.256 175.800 0.211 0.000 1.253 79 F CA -0.412 57.673 58.000 0.142 0.000 1.345 79 F CB 0.333 39.425 39.000 0.153 0.000 1.172 79 F HN 0.020 nan 8.300 nan 0.000 0.588 80 Q N 2.765 122.765 119.800 0.334 0.000 2.337 80 Q HA 0.118 4.458 4.340 -0.000 0.000 0.255 80 Q C -1.538 174.629 176.000 0.279 0.000 0.997 80 Q CA -1.872 54.088 55.803 0.262 0.000 0.925 80 Q CB 0.807 29.626 28.738 0.134 0.000 1.212 80 Q HN 0.260 nan 8.270 nan 0.000 0.436 81 P HA -0.286 nan 4.420 nan 0.000 0.217 81 P C 0.924 178.278 177.300 0.091 0.000 1.148 81 P CA 1.582 64.801 63.100 0.199 0.000 0.834 81 P CB 0.317 32.102 31.700 0.142 0.000 0.783 82 Q N -0.258 119.599 119.800 0.095 0.000 2.124 82 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 82 Q C 2.309 178.341 176.000 0.053 0.000 0.977 82 Q CA 1.165 57.000 55.803 0.053 0.000 0.850 82 Q CB -0.780 27.991 28.738 0.055 0.000 0.901 82 Q HN 0.158 nan 8.270 nan 0.000 0.429 83 Q N 1.025 120.877 119.800 0.087 0.000 1.990 83 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 83 Q C 2.115 178.171 176.000 0.094 0.000 0.980 83 Q CA 2.466 58.322 55.803 0.088 0.000 0.832 83 Q CB -0.506 28.296 28.738 0.107 0.000 0.897 83 Q HN 0.471 nan 8.270 nan 0.000 0.427 84 T N 0.829 115.464 114.554 0.136 0.000 2.624 84 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 84 T C 1.533 176.225 174.700 -0.014 0.000 1.041 84 T CA 1.722 63.883 62.100 0.102 0.000 1.159 84 T CB -0.411 68.541 68.868 0.139 0.000 0.863 84 T HN 0.479 nan 8.240 nan 0.000 0.434 85 E N 0.251 120.414 120.200 -0.063 0.000 2.097 85 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 85 E C 2.345 178.920 176.600 -0.041 0.000 1.000 85 E CA 1.397 57.729 56.400 -0.114 0.000 0.804 85 E CB -0.091 29.547 29.700 -0.103 0.000 0.740 85 E HN 0.326 nan 8.360 nan 0.000 0.454 86 Q N 0.264 120.066 119.800 0.002 0.000 2.084 86 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 86 Q C 1.996 178.013 176.000 0.029 0.000 0.978 86 Q CA 2.503 58.322 55.803 0.026 0.000 0.844 86 Q CB -0.655 28.104 28.738 0.034 0.000 0.898 86 Q HN 0.240 nan 8.270 nan 0.000 0.426 87 T N 1.146 115.718 114.554 0.030 0.000 2.674 87 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 87 T C 1.783 176.486 174.700 0.006 0.000 1.039 87 T CA 1.497 63.617 62.100 0.034 0.000 1.150 87 T CB -0.396 68.509 68.868 0.061 0.000 0.864 87 T HN 0.242 nan 8.240 nan 0.000 0.427 88 L N 0.551 121.759 121.223 -0.026 0.000 2.079 88 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 88 L C 2.826 179.632 176.870 -0.106 0.000 1.081 88 L CA 1.418 56.216 54.840 -0.070 0.000 0.752 88 L CB -0.501 41.477 42.059 -0.135 0.000 0.896 88 L HN 0.199 nan 8.230 nan 0.000 0.433 89 R N 0.081 120.554 120.500 -0.044 0.000 2.081 89 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 89 R C 2.318 178.623 176.300 0.008 0.000 1.131 89 R CA 1.488 57.602 56.100 0.023 0.000 0.960 89 R CB -0.113 30.300 30.300 0.189 0.000 0.856 89 R HN 0.388 nan 8.270 nan 0.000 0.436 90 Q N 0.083 119.900 119.800 0.028 0.000 2.124 90 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 90 Q C 2.192 178.185 176.000 -0.010 0.000 0.977 90 Q CA 1.763 57.586 55.803 0.033 0.000 0.850 90 Q CB -0.086 28.674 28.738 0.037 0.000 0.901 90 Q HN 0.446 nan 8.270 nan 0.000 0.429 91 I N 0.247 120.792 120.570 -0.041 0.000 2.127 91 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 91 I C 1.918 177.969 176.117 -0.110 0.000 1.075 91 I CA 0.906 62.177 61.300 -0.050 0.000 1.334 91 I CB -0.250 37.727 38.000 -0.039 0.000 1.040 91 I HN 0.207 nan 8.210 nan 0.000 0.405 92 L N 0.325 121.390 121.223 -0.262 0.000 2.079 92 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 92 L C 2.596 179.315 176.870 -0.253 0.000 1.081 92 L CA 1.806 56.379 54.840 -0.446 0.000 0.752 92 L CB -0.990 40.363 42.059 -1.177 0.000 0.896 92 L HN 0.296 nan 8.230 nan 0.000 0.433 93 Q N -0.750 118.992 119.800 -0.097 0.000 2.050 93 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 93 Q C 1.879 177.912 176.000 0.055 0.000 0.980 93 Q CA 1.652 57.524 55.803 0.114 0.000 0.840 93 Q CB -0.296 28.544 28.738 0.170 0.000 0.898 93 Q HN 0.472 nan 8.270 nan 0.000 0.424 94 D N 0.246 120.660 120.400 0.023 0.000 2.116 94 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 94 D C 1.990 178.302 176.300 0.019 0.000 0.998 94 D CA 1.050 55.064 54.000 0.023 0.000 0.836 94 D CB -0.259 40.552 40.800 0.018 0.000 0.951 94 D HN 0.014 nan 8.370 nan 0.000 0.449 95 V N 1.001 120.917 119.914 0.004 0.000 2.255 95 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 95 V C 2.416 178.523 176.094 0.021 0.000 1.051 95 V CA 1.473 63.780 62.300 0.012 0.000 1.018 95 V CB -0.358 31.467 31.823 0.003 0.000 0.641 95 V HN 0.146 nan 8.190 nan 0.000 0.445 96 K N 0.398 120.818 120.400 0.033 0.000 1.991 96 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 96 K C 2.343 178.970 176.600 0.044 0.000 1.049 96 K CA 1.850 58.172 56.287 0.058 0.000 0.932 96 K CB -0.997 31.572 32.500 0.115 0.000 0.717 96 K HN 0.472 nan 8.250 nan 0.000 0.441 97 A N 1.265 124.114 122.820 0.047 0.000 1.986 97 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 97 A C 2.193 179.789 177.584 0.020 0.000 1.171 97 A CA 2.124 54.182 52.037 0.035 0.000 0.640 97 A CB -0.550 18.473 19.000 0.038 0.000 0.811 97 A HN 0.355 nan 8.150 nan 0.000 0.451 98 A N -1.289 121.541 122.820 0.017 0.000 2.239 98 A HA 0.110 4.430 4.320 -0.000 0.000 0.209 98 A C 1.060 178.640 177.584 -0.007 0.000 1.171 98 A CA 0.817 52.857 52.037 0.006 0.000 0.768 98 A CB -0.603 18.404 19.000 0.011 0.000 0.790 98 A HN 0.616 nan 8.150 nan 0.000 0.478 99 N N -2.272 116.425 118.700 -0.004 0.000 2.741 99 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 99 N C -0.040 175.444 175.510 -0.045 0.000 1.115 99 N CA 0.873 53.911 53.050 -0.019 0.000 0.724 99 N CB -1.412 37.058 38.487 -0.028 0.000 1.090 99 N HN 0.807 nan 8.380 nan 0.000 0.558 100 A N 0.107 122.909 122.820 -0.030 0.000 2.322 100 A HA 0.642 4.962 4.320 -0.000 0.000 0.327 100 A C -0.143 177.439 177.584 -0.004 0.000 1.134 100 A CA -0.525 51.481 52.037 -0.052 0.000 0.831 100 A CB 0.934 19.920 19.000 -0.024 0.000 1.288 100 A HN 0.280 nan 8.150 nan 0.000 0.472 101 E N 1.472 121.678 120.200 0.010 0.000 2.081 101 E HA 0.347 4.697 4.350 -0.000 0.000 0.281 101 E C -2.545 174.157 176.600 0.171 0.000 0.986 101 E CA -1.620 54.849 56.400 0.115 0.000 0.796 101 E CB 1.006 30.829 29.700 0.205 0.000 1.085 101 E HN 0.344 nan 8.360 nan 0.000 0.398 102 P HA 0.142 nan 4.420 nan 0.000 0.275 102 P C -0.894 176.475 177.300 0.115 0.000 1.227 102 P CA -0.121 63.031 63.100 0.086 0.000 0.781 102 P CB 0.673 32.372 31.700 -0.002 0.000 0.906 103 L N 2.894 124.188 121.223 0.117 0.000 2.404 103 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 103 L C -0.667 176.264 176.870 0.102 0.000 0.980 103 L CA -0.884 54.026 54.840 0.116 0.000 0.836 103 L CB 1.705 43.844 42.059 0.133 0.000 1.238 103 L HN 0.200 nan 8.230 nan 0.000 0.408 104 L N 3.964 125.241 121.223 0.091 0.000 2.289 104 L HA 0.555 4.895 4.340 -0.000 0.000 0.285 104 L C -0.227 176.702 176.870 0.098 0.000 1.049 104 L CA 0.012 54.912 54.840 0.100 0.000 0.804 104 L CB 1.525 43.644 42.059 0.101 0.000 1.195 104 L HN 0.656 nan 8.230 nan 0.000 0.428 105 M N 3.749 123.398 119.600 0.083 0.000 2.209 105 M HA 0.359 4.839 4.480 -0.000 0.000 0.355 105 M C -0.428 175.750 176.300 -0.204 0.000 1.171 105 M CA -0.710 54.608 55.300 0.031 0.000 1.069 105 M CB 1.304 33.968 32.600 0.107 0.000 1.622 105 M HN 0.753 nan 8.290 nan 0.000 0.459 106 Q N 4.232 123.886 119.800 -0.244 0.000 2.313 106 Q HA 0.327 4.667 4.340 -0.000 0.000 0.266 106 Q C -1.585 173.829 176.000 -0.977 0.000 0.989 106 Q CA 0.331 55.787 55.803 -0.578 0.000 0.890 106 Q CB 0.537 29.151 28.738 -0.207 0.000 1.200 106 Q HN 0.618 nan 8.270 nan 0.000 0.396 107 I N 4.248 123.845 120.570 -1.622 0.000 2.530 107 I HA 0.537 4.707 4.170 -0.000 0.000 0.297 107 I C -0.198 175.427 176.117 -0.819 0.000 1.011 107 I CA -0.600 59.813 61.300 -1.478 0.000 1.107 107 I CB 1.771 39.225 38.000 -0.909 0.000 1.285 107 I HN 0.759 nan 8.210 nan 0.000 0.436 108 R N 4.670 124.669 120.500 -0.834 0.000 2.686 108 R HA 0.711 5.051 4.340 -0.000 0.000 0.283 108 R C -0.983 175.270 176.300 -0.078 0.000 0.978 108 R CA -0.838 55.172 56.100 -0.149 0.000 0.897 108 R CB 2.887 33.200 30.300 0.022 0.000 1.192 108 R HN 0.439 nan 8.270 nan 0.000 0.457 109 L N 2.288 123.435 121.223 -0.127 0.000 2.431 109 L HA 0.519 4.859 4.340 -0.000 0.000 0.260 109 L C -1.935 174.817 176.870 -0.196 0.000 1.098 109 L CA -2.177 52.459 54.840 -0.340 0.000 0.800 109 L CB 0.716 42.404 42.059 -0.619 0.000 1.210 109 L HN 0.260 nan 8.230 nan 0.000 0.465 110 P HA 0.049 nan 4.420 nan 0.000 0.269 110 P C 0.005 177.317 177.300 0.019 0.000 1.209 110 P CA -0.100 62.935 63.100 -0.109 0.000 0.776 110 P CB 0.841 32.507 31.700 -0.055 0.000 0.876 111 A N 3.353 126.176 122.820 0.004 0.000 2.024 111 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 111 A C 1.359 178.996 177.584 0.089 0.000 1.164 111 A CA 1.472 53.533 52.037 0.040 0.000 0.643 111 A CB -1.106 17.895 19.000 0.002 0.000 0.806 111 A HN 0.738 nan 8.150 nan 0.000 0.451 112 N N -1.554 117.210 118.700 0.107 0.000 2.482 112 N HA -0.020 4.720 4.740 -0.000 0.000 0.220 112 N C -0.136 175.447 175.510 0.122 0.000 1.255 112 N CA 0.278 53.381 53.050 0.089 0.000 0.850 112 N CB -0.316 38.196 38.487 0.042 0.000 1.127 112 N HN 0.516 nan 8.380 nan 0.000 0.475 113 Y N 0.385 120.691 120.300 0.011 0.000 2.557 113 Y HA 0.317 4.867 4.550 -0.000 0.000 0.247 113 Y C 1.206 177.161 175.900 0.091 0.000 1.164 113 Y CA 0.221 58.350 58.100 0.049 0.000 1.218 113 Y CB 0.571 39.084 38.460 0.088 0.000 1.210 113 Y HN 0.339 nan 8.280 nan 0.000 0.529 114 G N 1.094 109.992 108.800 0.163 0.000 2.879 114 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 114 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 114 G C 0.657 175.648 174.900 0.152 0.000 1.115 114 G CA -0.264 44.913 45.100 0.128 0.000 0.770 114 G HN 0.395 nan 8.290 nan 0.000 0.601 115 R N 1.786 122.348 120.500 0.103 0.000 2.073 115 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 115 R C 2.429 178.792 176.300 0.104 0.000 1.134 115 R CA 1.522 57.676 56.100 0.090 0.000 0.952 115 R CB -0.248 30.089 30.300 0.062 0.000 0.850 115 R HN 0.609 nan 8.270 nan 0.000 0.433 116 R N 0.141 120.709 120.500 0.113 0.000 2.103 116 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 116 R C 2.363 178.768 176.300 0.174 0.000 1.132 116 R CA 2.103 58.278 56.100 0.124 0.000 0.925 116 R CB -0.982 29.389 30.300 0.119 0.000 0.842 116 R HN 0.231 nan 8.270 nan 0.000 0.430 117 Y N 2.085 122.437 120.300 0.087 0.000 2.128 117 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 117 Y C 1.737 177.726 175.900 0.149 0.000 1.154 117 Y CA 1.571 59.741 58.100 0.117 0.000 1.149 117 Y CB -0.581 37.954 38.460 0.124 0.000 0.976 117 Y HN 0.150 nan 8.280 nan 0.000 0.505 118 N N -0.215 118.527 118.700 0.070 0.000 2.149 118 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 118 N C 1.618 177.142 175.510 0.024 0.000 1.019 118 N CA 1.391 54.443 53.050 0.003 0.000 0.857 118 N CB -0.188 38.342 38.487 0.071 0.000 0.997 118 N HN 0.553 nan 8.380 nan 0.000 0.426 119 E N 0.781 121.003 120.200 0.037 0.000 2.106 119 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 119 E C 2.072 178.678 176.600 0.010 0.000 0.984 119 E CA 0.852 57.270 56.400 0.032 0.000 0.806 119 E CB -0.041 29.683 29.700 0.039 0.000 0.750 119 E HN 0.381 nan 8.360 nan 0.000 0.458 120 A N 1.089 123.908 122.820 -0.001 0.000 1.897 120 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 120 A C 1.948 179.497 177.584 -0.058 0.000 1.181 120 A CA 0.838 52.865 52.037 -0.015 0.000 0.620 120 A CB -0.621 18.396 19.000 0.028 0.000 0.821 120 A HN 0.291 nan 8.150 nan 0.000 0.443 121 F N 1.469 121.247 119.950 -0.286 0.000 2.051 121 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 121 F C 2.582 178.325 175.800 -0.095 0.000 1.122 121 F CA 2.060 59.893 58.000 -0.278 0.000 1.201 121 F CB -0.578 38.149 39.000 -0.455 0.000 0.978 121 F HN 0.194 nan 8.300 nan 0.000 0.472 122 S N 0.549 116.241 115.700 -0.013 0.000 2.387 122 S HA -0.226 4.244 4.470 -0.000 0.000 0.230 122 S C 2.239 176.825 174.600 -0.024 0.000 1.035 122 S CA 1.128 59.322 58.200 -0.009 0.000 1.014 122 S CB -0.974 62.257 63.200 0.051 0.000 0.836 122 S HN 0.562 nan 8.310 nan 0.000 0.466 123 A N 1.231 124.014 122.820 -0.062 0.000 2.070 123 A HA -0.034 4.286 4.320 -0.000 0.000 0.220 123 A C 1.953 179.462 177.584 -0.125 0.000 1.159 123 A CA 0.904 52.906 52.037 -0.059 0.000 0.656 123 A CB -0.731 18.243 19.000 -0.042 0.000 0.800 123 A HN 0.506 nan 8.150 nan 0.000 0.453 124 I N -1.609 118.797 120.570 -0.273 0.000 2.113 124 I HA -0.372 3.798 4.170 -0.000 0.000 0.242 124 I C 2.395 178.255 176.117 -0.429 0.000 1.064 124 I CA 1.910 62.950 61.300 -0.434 0.000 1.320 124 I CB -0.631 36.885 38.000 -0.807 0.000 1.028 124 I HN 0.438 nan 8.210 nan 0.000 0.406 125 Y N 0.218 120.393 120.300 -0.209 0.000 2.070 125 Y HA -0.167 4.383 4.550 -0.000 0.000 0.280 125 Y C -0.104 175.754 175.900 -0.069 0.000 1.148 125 Y CA 1.474 59.486 58.100 -0.147 0.000 1.125 125 Y CB -2.386 35.960 38.460 -0.189 0.000 0.975 125 Y HN 0.196 nan 8.280 nan 0.000 0.492 126 P HA -0.185 nan 4.420 nan 0.000 0.216 126 P C 1.359 178.678 177.300 0.032 0.000 1.150 126 P CA 1.966 65.098 63.100 0.053 0.000 0.837 126 P CB -0.039 31.683 31.700 0.038 0.000 0.786 127 K N -0.012 120.387 120.400 -0.002 0.000 2.009 127 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 127 K C 1.979 178.599 176.600 0.034 0.000 1.049 127 K CA 1.382 57.667 56.287 -0.003 0.000 0.929 127 K CB -0.656 31.820 32.500 -0.039 0.000 0.714 127 K HN 0.074 nan 8.250 nan 0.000 0.440 128 L N 0.278 121.521 121.223 0.033 0.000 2.093 128 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 128 L C 2.614 179.621 176.870 0.229 0.000 1.085 128 L CA 1.048 55.980 54.840 0.153 0.000 0.755 128 L CB -0.506 41.578 42.059 0.043 0.000 0.904 128 L HN 0.278 nan 8.230 nan 0.000 0.435 129 A N 0.123 123.021 122.820 0.130 0.000 1.933 129 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 129 A C 2.417 180.078 177.584 0.130 0.000 1.175 129 A CA 1.912 54.028 52.037 0.132 0.000 0.628 129 A CB -0.371 18.688 19.000 0.098 0.000 0.814 129 A HN 0.328 nan 8.150 nan 0.000 0.444 130 K N -0.292 120.163 120.400 0.092 0.000 2.007 130 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 130 K C 2.099 178.730 176.600 0.052 0.000 1.047 130 K CA 1.455 57.778 56.287 0.060 0.000 0.937 130 K CB -0.219 32.301 32.500 0.033 0.000 0.718 130 K HN 0.586 nan 8.250 nan 0.000 0.438 131 E N -0.440 119.792 120.200 0.053 0.000 2.086 131 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 131 E C 1.241 177.757 176.600 -0.140 0.000 1.012 131 E CA 1.707 58.075 56.400 -0.055 0.000 0.812 131 E CB -0.090 29.578 29.700 -0.054 0.000 0.743 131 E HN 0.345 nan 8.360 nan 0.000 0.453 132 F N 0.208 120.163 119.950 0.008 0.000 2.727 132 F HA 0.156 4.683 4.527 -0.000 0.000 0.302 132 F C 0.345 176.158 175.800 0.022 0.000 1.097 132 F CA 0.463 58.472 58.000 0.016 0.000 1.330 132 F CB 0.340 39.353 39.000 0.021 0.000 1.084 132 F HN -0.039 nan 8.300 nan 0.000 0.578 133 D N 1.174 121.674 120.400 0.167 0.000 2.705 133 D HA -0.160 4.480 4.640 -0.000 0.000 0.240 133 D C -0.543 175.832 176.300 0.126 0.000 1.137 133 D CA 0.714 54.781 54.000 0.112 0.000 0.677 133 D CB -0.847 39.998 40.800 0.075 0.000 1.049 133 D HN 0.161 nan 8.370 nan 0.000 0.427 134 V N -2.724 117.273 119.914 0.139 0.000 2.919 134 V HA 0.916 5.036 4.120 -0.000 0.000 0.316 134 V C -2.157 173.993 176.094 0.093 0.000 1.077 134 V CA -1.967 60.403 62.300 0.117 0.000 0.977 134 V CB 1.654 33.543 31.823 0.110 0.000 1.039 134 V HN -0.017 nan 8.190 nan 0.000 0.441 135 P HA 0.345 nan 4.420 nan 0.000 0.268 135 P C -0.969 176.374 177.300 0.072 0.000 1.205 135 P CA -0.015 63.126 63.100 0.069 0.000 0.771 135 P CB 0.456 32.194 31.700 0.064 0.000 0.858 136 L N 4.661 125.922 121.223 0.064 0.000 2.337 136 L HA 0.344 4.684 4.340 -0.000 0.000 0.269 136 L C -1.115 175.791 176.870 0.061 0.000 1.018 136 L CA -0.597 54.285 54.840 0.070 0.000 0.876 136 L CB 0.086 42.188 42.059 0.072 0.000 1.236 136 L HN 0.099 nan 8.230 nan 0.000 0.436 137 L N 7.229 128.495 121.223 0.071 0.000 2.439 137 L HA 0.451 4.791 4.340 -0.000 0.000 0.269 137 L C -1.710 175.236 176.870 0.127 0.000 1.179 137 L CA -0.968 53.920 54.840 0.080 0.000 0.828 137 L CB -0.187 41.938 42.059 0.109 0.000 1.106 137 L HN 0.508 nan 8.230 nan 0.000 0.467 138 P HA -0.023 nan 4.420 nan 0.000 0.273 138 P C -0.733 176.777 177.300 0.350 0.000 1.250 138 P CA -0.396 62.853 63.100 0.249 0.000 0.793 138 P CB 0.398 32.278 31.700 0.299 0.000 1.011 139 F N 2.779 122.739 119.950 0.016 0.000 2.434 139 F HA 0.124 4.651 4.527 -0.000 0.000 0.358 139 F C 1.205 176.829 175.800 -0.293 0.000 1.136 139 F CA -1.652 56.242 58.000 -0.176 0.000 1.157 139 F CB -0.775 38.078 39.000 -0.244 0.000 1.167 139 F HN 0.197 nan 8.300 nan 0.000 0.539 140 F N 4.173 123.862 119.950 -0.435 0.000 2.250 140 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 140 F C 1.657 176.762 175.800 -1.158 0.000 1.077 140 F CA 1.062 58.371 58.000 -1.152 0.000 1.348 140 F CB -0.936 37.361 39.000 -1.170 0.000 1.040 140 F HN 0.301 nan 8.300 nan 0.000 0.509 141 M N 0.982 119.471 119.600 -1.852 0.000 2.267 141 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 141 M C 2.008 177.395 176.300 -1.522 0.000 1.063 141 M CA 1.172 55.418 55.300 -1.757 0.000 1.090 141 M CB -1.185 30.037 32.600 -2.298 0.000 1.392 141 M HN 0.285 nan 8.290 nan 0.000 0.422 142 E N 0.358 119.935 120.200 -1.038 0.000 2.130 142 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 142 E C 1.834 178.234 176.600 -0.333 0.000 0.998 142 E CA 1.084 57.203 56.400 -0.468 0.000 0.806 142 E CB -0.208 29.395 29.700 -0.161 0.000 0.738 142 E HN 0.535 nan 8.360 nan 0.000 0.459 143 E N 0.304 120.269 120.200 -0.391 0.000 2.158 143 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 143 E C 2.367 178.878 176.600 -0.148 0.000 0.982 143 E CA 0.348 56.608 56.400 -0.233 0.000 0.823 143 E CB -0.142 29.375 29.700 -0.306 0.000 0.766 143 E HN 0.116 nan 8.360 nan 0.000 0.468 144 V N 0.802 120.565 119.914 -0.252 0.000 2.427 144 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 144 V C 2.059 178.155 176.094 0.004 0.000 1.051 144 V CA 1.385 63.665 62.300 -0.033 0.000 1.048 144 V CB -0.846 30.885 31.823 -0.152 0.000 0.666 144 V HN 0.288 nan 8.190 nan 0.000 0.456 145 Y N -0.062 120.179 120.300 -0.098 0.000 2.315 145 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 145 Y C 2.208 178.048 175.900 -0.100 0.000 1.154 145 Y CA 0.628 58.669 58.100 -0.098 0.000 1.229 145 Y CB -0.224 38.167 38.460 -0.115 0.000 0.980 145 Y HN 0.229 nan 8.280 nan 0.000 0.540 146 L N -0.085 121.159 121.223 0.035 0.000 2.610 146 L HA -0.057 4.283 4.340 -0.000 0.000 0.232 146 L C 0.133 176.903 176.870 -0.167 0.000 1.149 146 L CA 1.034 55.839 54.840 -0.058 0.000 0.872 146 L CB -0.236 41.777 42.059 -0.077 0.000 0.992 146 L HN 0.038 nan 8.230 nan 0.000 0.447 147 K N -0.054 120.225 120.400 -0.201 0.000 2.626 147 K HA 0.245 4.565 4.320 -0.000 0.000 0.223 147 K C -1.944 174.529 176.600 -0.211 0.000 0.992 147 K CA -1.560 54.488 56.287 -0.398 0.000 1.024 147 K CB 1.884 33.779 32.500 -1.010 0.000 1.225 147 K HN -0.285 nan 8.250 nan 0.000 0.498 148 P HA -0.283 nan 4.420 nan 0.000 0.216 148 P C 1.182 178.461 177.300 -0.035 0.000 1.150 148 P CA 1.222 64.287 63.100 -0.058 0.000 0.843 148 P CB 0.251 31.912 31.700 -0.066 0.000 0.787 149 Q N -2.049 117.682 119.800 -0.116 0.000 2.500 149 Q HA -0.149 4.191 4.340 -0.000 0.000 0.213 149 Q C 0.801 176.883 176.000 0.137 0.000 0.974 149 Q CA 1.146 56.921 55.803 -0.046 0.000 0.918 149 Q CB -0.832 27.826 28.738 -0.132 0.000 0.980 149 Q HN 0.377 nan 8.270 nan 0.000 0.505 150 W N 0.292 121.562 121.300 -0.052 0.000 3.127 150 W HA 0.408 5.068 4.660 0.000 0.000 0.344 150 W C 0.120 176.640 176.519 0.002 0.000 1.151 150 W CA -0.792 56.527 57.345 -0.043 0.000 1.765 150 W CB 0.291 29.686 29.460 -0.109 0.000 1.085 150 W HN 0.011 nan 8.180 nan 0.000 0.596 151 M N 0.544 120.273 119.600 0.215 0.000 2.404 151 M HA 0.294 4.774 4.480 -0.000 0.000 0.338 151 M C 0.424 176.808 176.300 0.139 0.000 1.150 151 M CA -0.663 54.735 55.300 0.163 0.000 1.016 151 M CB 1.351 34.029 32.600 0.130 0.000 1.672 151 M HN -0.131 nan 8.290 nan 0.000 0.448 152 Q N 0.774 120.665 119.800 0.152 0.000 2.317 152 Q HA 0.089 4.429 4.340 -0.000 0.000 0.229 152 Q C 0.316 176.388 176.000 0.121 0.000 0.984 152 Q CA -0.621 55.276 55.803 0.156 0.000 0.911 152 Q CB 0.917 29.793 28.738 0.229 0.000 1.217 152 Q HN 0.517 nan 8.270 nan 0.000 0.501 153 D N 1.436 121.904 120.400 0.114 0.000 2.157 153 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 153 D C 1.220 177.562 176.300 0.071 0.000 1.004 153 D CA 1.950 56.001 54.000 0.085 0.000 0.854 153 D CB -0.315 40.537 40.800 0.086 0.000 0.936 153 D HN 0.649 nan 8.370 nan 0.000 0.446 154 D N -0.594 119.863 120.400 0.095 0.000 2.351 154 D HA -0.026 4.614 4.640 -0.000 0.000 0.216 154 D C 1.575 177.873 176.300 -0.003 0.000 0.968 154 D CA 1.222 55.256 54.000 0.055 0.000 0.899 154 D CB -0.681 40.167 40.800 0.080 0.000 0.907 154 D HN 0.311 nan 8.370 nan 0.000 0.514 155 G N -0.128 108.674 108.800 0.004 0.000 2.155 155 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 155 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 155 G C 0.826 175.680 174.900 -0.076 0.000 0.983 155 G CA 0.691 45.771 45.100 -0.033 0.000 0.676 155 G HN 0.500 nan 8.290 nan 0.000 0.528 156 I N -1.377 119.121 120.570 -0.120 0.000 3.673 156 I HA 0.232 4.402 4.170 -0.000 0.000 0.281 156 I C 0.952 176.872 176.117 -0.328 0.000 1.182 156 I CA -0.165 60.965 61.300 -0.282 0.000 1.391 156 I CB 0.228 37.892 38.000 -0.560 0.000 1.383 156 I HN 0.157 nan 8.210 nan 0.000 0.456 157 H N 2.872 121.897 119.070 -0.074 0.000 2.473 157 H HA 0.291 4.847 4.556 -0.000 0.000 0.327 157 H C -2.384 172.982 175.328 0.064 0.000 1.105 157 H CA -1.993 54.028 56.048 -0.044 0.000 1.280 157 H CB 0.501 30.147 29.762 -0.193 0.000 1.450 157 H HN -0.045 nan 8.280 nan 0.000 0.492 158 P HA -0.018 nan 4.420 nan 0.000 0.275 158 P C -0.591 176.816 177.300 0.180 0.000 1.228 158 P CA -0.412 62.788 63.100 0.167 0.000 0.786 158 P CB 1.172 32.960 31.700 0.147 0.000 0.927 159 N N 2.583 121.373 118.700 0.150 0.000 2.495 159 N HA 0.187 4.927 4.740 -0.000 0.000 0.294 159 N C 1.171 176.730 175.510 0.081 0.000 1.276 159 N CA -0.496 52.634 53.050 0.133 0.000 0.973 159 N CB 0.233 38.805 38.487 0.142 0.000 1.143 159 N HN 0.210 nan 8.380 nan 0.000 0.589 160 R N -0.943 119.599 120.500 0.070 0.000 2.073 160 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 160 R C 0.675 176.989 176.300 0.022 0.000 1.134 160 R CA 1.738 57.860 56.100 0.037 0.000 0.952 160 R CB -0.462 29.857 30.300 0.032 0.000 0.850 160 R HN 0.610 nan 8.270 nan 0.000 0.433 161 D N 0.474 120.911 120.400 0.063 0.000 2.221 161 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 161 D C 1.600 177.880 176.300 -0.033 0.000 0.982 161 D CA 1.419 55.478 54.000 0.098 0.000 0.857 161 D CB -0.118 40.818 40.800 0.228 0.000 0.934 161 D HN 0.287 nan 8.370 nan 0.000 0.475 162 A N 0.456 123.144 122.820 -0.219 0.000 2.067 162 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 162 A C 2.024 179.407 177.584 -0.336 0.000 1.156 162 A CA 0.647 52.329 52.037 -0.591 0.000 0.683 162 A CB -0.128 18.632 19.000 -0.400 0.000 0.808 162 A HN 0.019 nan 8.150 nan 0.000 0.455 163 Q N 0.029 119.733 119.800 -0.161 0.000 2.045 163 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 163 Q C -0.445 175.447 176.000 -0.179 0.000 0.991 163 Q CA 2.078 57.816 55.803 -0.108 0.000 0.851 163 Q CB -1.872 26.846 28.738 -0.033 0.000 0.911 163 Q HN 0.505 nan 8.270 nan 0.000 0.418 164 P HA -0.127 nan 4.420 nan 0.000 0.217 164 P C 1.273 178.280 177.300 -0.489 0.000 1.150 164 P CA 1.173 64.044 63.100 -0.381 0.000 0.832 164 P CB -0.337 31.072 31.700 -0.484 0.000 0.787 165 F N -0.406 119.303 119.950 -0.402 0.000 2.146 165 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 165 F C 2.504 178.050 175.800 -0.423 0.000 1.096 165 F CA 0.997 58.737 58.000 -0.433 0.000 1.275 165 F CB -1.361 37.154 39.000 -0.808 0.000 1.008 165 F HN -0.231 nan 8.300 nan 0.000 0.480 166 I N 0.014 120.351 120.570 -0.388 0.000 2.286 166 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 166 I C 2.630 178.430 176.117 -0.528 0.000 1.115 166 I CA 1.071 61.986 61.300 -0.640 0.000 1.392 166 I CB -0.759 36.627 38.000 -1.025 0.000 1.065 166 I HN 0.125 nan 8.210 nan 0.000 0.418 167 A N 0.653 123.292 122.820 -0.303 0.000 1.877 167 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 167 A C 2.002 179.461 177.584 -0.208 0.000 1.186 167 A CA 2.056 53.981 52.037 -0.186 0.000 0.620 167 A CB -0.575 18.349 19.000 -0.127 0.000 0.822 167 A HN 0.333 nan 8.150 nan 0.000 0.443 168 D N -1.512 118.786 120.400 -0.170 0.000 2.097 168 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 168 D C 1.638 177.927 176.300 -0.019 0.000 0.989 168 D CA 1.310 55.252 54.000 -0.097 0.000 0.827 168 D CB -0.494 40.263 40.800 -0.071 0.000 0.966 168 D HN 0.732 nan 8.370 nan 0.000 0.456 169 W N 0.927 122.098 121.300 -0.216 0.000 2.338 169 W HA -0.191 4.469 4.660 -0.000 0.000 0.304 169 W C 2.209 178.585 176.519 -0.239 0.000 1.212 169 W CA 1.214 58.443 57.345 -0.193 0.000 1.264 169 W CB -0.054 29.279 29.460 -0.212 0.000 1.142 169 W HN -0.155 nan 8.180 nan 0.000 0.512 170 M N 0.247 119.847 119.600 -0.001 0.000 2.117 170 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 170 M C 2.279 178.464 176.300 -0.192 0.000 1.065 170 M CA 1.861 57.060 55.300 -0.169 0.000 1.114 170 M CB -2.047 30.288 32.600 -0.441 0.000 1.361 170 M HN 0.191 nan 8.290 nan 0.000 0.408 171 A N 0.442 123.137 122.820 -0.209 0.000 1.883 171 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 171 A C 2.280 179.877 177.584 0.022 0.000 1.186 171 A CA 1.918 53.887 52.037 -0.113 0.000 0.624 171 A CB -0.595 18.333 19.000 -0.120 0.000 0.822 171 A HN 0.487 nan 8.150 nan 0.000 0.444 172 K N -0.869 119.483 120.400 -0.081 0.000 2.032 172 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 172 K C 2.342 178.829 176.600 -0.189 0.000 1.048 172 K CA 1.479 57.694 56.287 -0.121 0.000 0.927 172 K CB -0.191 32.196 32.500 -0.188 0.000 0.712 172 K HN 0.412 nan 8.250 nan 0.000 0.441 173 Q N 0.628 120.227 119.800 -0.334 0.000 2.119 173 Q HA -0.071 4.268 4.340 -0.000 0.000 0.201 173 Q C 2.186 178.099 176.000 -0.145 0.000 0.972 173 Q CA 1.247 56.843 55.803 -0.344 0.000 0.847 173 Q CB -0.093 28.327 28.738 -0.531 0.000 0.903 173 Q HN 0.371 nan 8.270 nan 0.000 0.433 174 L N 0.411 121.605 121.223 -0.047 0.000 2.313 174 L HA -0.134 4.206 4.340 -0.000 0.000 0.214 174 L C 2.439 179.344 176.870 0.060 0.000 1.119 174 L CA 0.305 55.175 54.840 0.051 0.000 0.809 174 L CB -0.273 41.910 42.059 0.207 0.000 0.933 174 L HN 0.165 nan 8.230 nan 0.000 0.449 175 Q N 1.528 121.388 119.800 0.099 0.000 1.978 175 Q HA -0.209 4.131 4.340 -0.000 0.000 0.211 175 Q C -0.597 175.385 176.000 -0.030 0.000 1.013 175 Q CA 2.625 58.472 55.803 0.072 0.000 0.869 175 Q CB -1.447 27.331 28.738 0.067 0.000 0.953 175 Q HN 0.244 nan 8.270 nan 0.000 0.415 176 P HA -0.149 nan 4.420 nan 0.000 0.221 176 P C 0.555 177.826 177.300 -0.048 0.000 1.145 176 P CA 1.267 64.340 63.100 -0.045 0.000 0.795 176 P CB -0.076 31.601 31.700 -0.040 0.000 0.775 177 L N -1.488 119.694 121.223 -0.069 0.000 2.611 177 L HA 0.161 4.501 4.340 -0.000 0.000 0.229 177 L C 1.030 177.767 176.870 -0.221 0.000 1.137 177 L CA -0.025 54.766 54.840 -0.082 0.000 0.901 177 L CB 0.055 42.073 42.059 -0.069 0.000 1.098 177 L HN -0.192 nan 8.230 nan 0.000 0.456 180 H N 0.000 nan 119.070 nan 0.000 2.539 180 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 180 H CA 0.000 nan 56.048 nan 0.000 1.023 180 H CB 0.000 nan 29.762 nan 0.000 1.292 180 H HN 0.000 nan 8.280 nan 0.000 0.496