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 2yvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPWERILLE EILSEPVRLV KERVRTHTGR ELTYVYRPGP VAASFVLPVT DATA SEQUENCE ERGTALLVRQ YRHPTGKFLL EVPAGKVDEG ETPEAAARRE LREEVGAEAE DATA SEQUENCE TLIPLPSFHP QPSFTAVVFH PFLALKARVV TPPTLEEGEL LESLELPLTE DATA SEQUENCE VYALLAKGEI QDASTALTLF YAEPHLKRLG LL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 S N 2.635 118.323 115.700 -0.020 0.000 2.565 2 S HA 0.486 4.956 4.470 -0.000 0.000 0.276 2 S C -0.637 173.958 174.600 -0.007 0.000 1.326 2 S CA -0.599 57.576 58.200 -0.043 0.000 1.045 2 S CB 0.976 64.160 63.200 -0.027 0.000 0.918 2 S HN 0.388 nan 8.310 nan 0.000 0.505 3 P HA 0.077 nan 4.420 nan 0.000 0.225 3 P C -0.481 177.003 177.300 0.307 0.000 1.156 3 P CA 0.624 63.749 63.100 0.042 0.000 0.787 3 P CB 0.122 31.753 31.700 -0.114 0.000 0.802 4 W N 1.446 122.753 121.300 0.011 0.000 2.573 4 W HA 0.448 5.108 4.660 -0.000 0.000 0.326 4 W C 0.262 176.780 176.519 -0.001 0.000 1.049 4 W CA -1.638 55.715 57.345 0.012 0.000 1.220 4 W CB 0.916 30.377 29.460 0.002 0.000 1.373 4 W HN -0.088 nan 8.180 nan 0.000 0.507 5 E N 3.261 123.588 120.200 0.211 0.000 2.175 5 E HA 0.331 4.681 4.350 -0.000 0.000 0.278 5 E C -0.176 176.476 176.600 0.088 0.000 0.969 5 E CA -0.773 55.696 56.400 0.115 0.000 0.796 5 E CB 1.252 30.995 29.700 0.071 0.000 1.104 5 E HN 0.440 nan 8.360 nan 0.000 0.395 6 R N 5.033 125.582 120.500 0.081 0.000 2.401 6 R HA 0.122 4.462 4.340 -0.000 0.000 0.299 6 R C 0.399 176.724 176.300 0.043 0.000 1.064 6 R CA 0.052 56.194 56.100 0.070 0.000 1.000 6 R CB 0.445 30.787 30.300 0.071 0.000 0.973 6 R HN 0.756 nan 8.270 nan 0.000 0.438 7 I N 3.370 123.960 120.570 0.032 0.000 2.681 7 I HA 0.073 4.243 4.170 -0.000 0.000 0.247 7 I C -0.073 176.056 176.117 0.020 0.000 1.091 7 I CA 0.209 61.519 61.300 0.017 0.000 1.442 7 I CB 0.262 38.263 38.000 0.002 0.000 1.219 7 I HN 0.411 nan 8.210 nan 0.000 0.451 8 L N 0.268 121.507 121.223 0.026 0.000 2.505 8 L HA 0.495 4.835 4.340 -0.000 0.000 0.259 8 L C -1.516 175.373 176.870 0.032 0.000 0.952 8 L CA -0.404 54.449 54.840 0.023 0.000 0.840 8 L CB 2.173 44.240 42.059 0.014 0.000 1.358 8 L HN -0.104 nan 8.230 nan 0.000 0.409 9 L N 3.445 124.682 121.223 0.024 0.000 2.316 9 L HA 0.580 4.920 4.340 -0.000 0.000 0.280 9 L C -0.568 176.299 176.870 -0.006 0.000 1.006 9 L CA 0.083 54.933 54.840 0.016 0.000 0.836 9 L CB 1.360 43.429 42.059 0.016 0.000 1.221 9 L HN 0.716 nan 8.230 nan 0.000 0.418 10 E N 3.821 124.012 120.200 -0.014 0.000 2.166 10 E HA 0.231 4.581 4.350 -0.000 0.000 0.275 10 E C -1.027 175.548 176.600 -0.042 0.000 0.941 10 E CA -0.633 55.755 56.400 -0.019 0.000 0.784 10 E CB 1.210 30.905 29.700 -0.008 0.000 1.115 10 E HN 0.682 nan 8.360 nan 0.000 0.399 11 E N 5.318 125.496 120.200 -0.037 0.000 2.194 11 E HA 0.070 4.420 4.350 -0.000 0.000 0.284 11 E C 0.471 177.053 176.600 -0.031 0.000 1.035 11 E CA -0.367 56.005 56.400 -0.047 0.000 0.836 11 E CB 0.610 30.289 29.700 -0.035 0.000 1.070 11 E HN 0.574 nan 8.360 nan 0.000 0.401 12 I N 4.243 124.792 120.570 -0.035 0.000 3.265 12 I HA 0.158 4.327 4.170 -0.000 0.000 0.282 12 I C 0.150 176.266 176.117 -0.001 0.000 1.207 12 I CA 0.300 61.593 61.300 -0.012 0.000 1.449 12 I CB -0.323 37.674 38.000 -0.004 0.000 1.121 12 I HN 0.498 nan 8.210 nan 0.000 0.442 13 L N -0.694 120.524 121.223 -0.007 0.000 2.545 13 L HA 0.256 4.595 4.340 -0.000 0.000 0.258 13 L C 0.725 177.594 176.870 -0.002 0.000 0.942 13 L CA 0.064 54.907 54.840 0.005 0.000 0.855 13 L CB 1.971 44.043 42.059 0.023 0.000 1.374 13 L HN -0.001 nan 8.230 nan 0.000 0.411 14 S N 0.300 116.002 115.700 0.004 0.000 2.564 14 S HA 0.386 4.856 4.470 -0.000 0.000 0.231 14 S C 0.066 174.673 174.600 0.012 0.000 1.067 14 S CA 0.219 58.420 58.200 0.003 0.000 0.908 14 S CB 0.178 63.379 63.200 0.001 0.000 0.809 14 S HN 0.686 nan 8.310 nan 0.000 0.491 15 E N 0.700 120.910 120.200 0.017 0.000 2.390 15 E HA 0.362 4.712 4.350 -0.000 0.000 0.280 15 E C -2.908 173.708 176.600 0.026 0.000 0.992 15 E CA -1.415 54.999 56.400 0.022 0.000 0.790 15 E CB 0.458 30.168 29.700 0.018 0.000 1.248 15 E HN -0.117 nan 8.360 nan 0.000 0.447 16 P HA -0.136 nan 4.420 nan 0.000 0.218 16 P C 0.573 177.899 177.300 0.043 0.000 1.154 16 P CA 1.299 64.421 63.100 0.036 0.000 0.872 16 P CB 0.258 31.984 31.700 0.043 0.000 0.790 17 V N -1.888 118.056 119.914 0.050 0.000 3.040 17 V HA 0.428 4.548 4.120 -0.000 0.000 0.312 17 V C -0.754 175.362 176.094 0.038 0.000 1.115 17 V CA -1.439 60.894 62.300 0.055 0.000 0.998 17 V CB 2.321 34.195 31.823 0.085 0.000 1.042 17 V HN -0.224 nan 8.190 nan 0.000 0.433 18 R N 4.184 124.698 120.500 0.024 0.000 2.234 18 R HA 0.616 4.956 4.340 -0.000 0.000 0.324 18 R C -1.590 174.688 176.300 -0.037 0.000 1.054 18 R CA -0.361 55.734 56.100 -0.008 0.000 0.912 18 R CB 0.537 30.826 30.300 -0.019 0.000 1.030 18 R HN 0.745 nan 8.270 nan 0.000 0.455 19 L N 5.318 126.509 121.223 -0.053 0.000 2.381 19 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 19 L C -0.521 176.259 176.870 -0.151 0.000 0.997 19 L CA -1.191 53.589 54.840 -0.100 0.000 0.818 19 L CB 2.093 44.147 42.059 -0.008 0.000 1.310 19 L HN 0.452 nan 8.230 nan 0.000 0.416 20 V N -0.077 119.667 119.914 -0.283 0.000 2.914 20 V HA 0.639 4.759 4.120 -0.000 0.000 0.314 20 V C -0.851 175.117 176.094 -0.210 0.000 1.084 20 V CA -0.907 61.225 62.300 -0.279 0.000 0.963 20 V CB 2.015 33.581 31.823 -0.429 0.000 1.025 20 V HN 0.786 nan 8.190 nan 0.000 0.432 21 K N 2.088 122.436 120.400 -0.086 0.000 2.483 21 K HA 0.499 4.819 4.320 -0.000 0.000 0.256 21 K C -0.739 175.889 176.600 0.047 0.000 0.961 21 K CA -0.320 55.977 56.287 0.015 0.000 0.873 21 K CB 1.477 33.989 32.500 0.022 0.000 1.107 21 K HN 1.005 nan 8.250 nan 0.000 0.432 22 E N 3.748 124.036 120.200 0.147 0.000 2.166 22 E HA 0.233 4.583 4.350 -0.000 0.000 0.275 22 E C -1.131 175.554 176.600 0.141 0.000 0.941 22 E CA -1.024 55.474 56.400 0.163 0.000 0.784 22 E CB 1.079 30.954 29.700 0.293 0.000 1.115 22 E HN 0.334 nan 8.360 nan 0.000 0.399 23 R N 3.555 124.101 120.500 0.076 0.000 2.221 23 R HA 0.332 4.672 4.340 -0.000 0.000 0.327 23 R C -1.021 175.292 176.300 0.023 0.000 1.033 23 R CA -0.391 55.728 56.100 0.033 0.000 0.887 23 R CB 0.805 31.112 30.300 0.012 0.000 1.057 23 R HN 0.358 nan 8.270 nan 0.000 0.455 24 V N 1.074 120.971 119.914 -0.027 0.000 3.102 24 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 24 V C -0.818 175.184 176.094 -0.154 0.000 1.135 24 V CA -1.201 61.068 62.300 -0.053 0.000 1.022 24 V CB 2.126 33.935 31.823 -0.024 0.000 1.056 24 V HN 0.759 nan 8.190 nan 0.000 0.436 25 R N 1.706 122.131 120.500 -0.125 0.000 2.265 25 R HA 0.579 4.919 4.340 -0.000 0.000 0.328 25 R C 0.371 176.526 176.300 -0.242 0.000 0.969 25 R CA 0.221 56.225 56.100 -0.160 0.000 0.832 25 R CB 1.346 31.605 30.300 -0.068 0.000 1.139 25 R HN 1.162 nan 8.270 nan 0.000 0.457 26 T N 0.343 114.625 114.554 -0.454 0.000 2.729 26 T HA 0.018 4.368 4.350 -0.000 0.000 0.298 26 T C 1.345 175.967 174.700 -0.131 0.000 1.013 26 T CA -0.000 61.722 62.100 -0.630 0.000 0.957 26 T CB 0.371 68.723 68.868 -0.860 0.000 1.130 26 T HN 0.816 nan 8.240 nan 0.000 0.526 27 H N -1.616 117.581 119.070 0.211 0.000 2.561 27 H HA 0.128 4.683 4.556 -0.000 0.000 0.278 27 H C 1.603 176.986 175.328 0.091 0.000 1.014 27 H CA 1.041 57.210 56.048 0.201 0.000 1.211 27 H CB -0.823 29.094 29.762 0.258 0.000 1.365 27 H HN 0.716 nan 8.280 nan 0.000 0.594 28 T N -4.565 109.804 114.554 -0.308 0.000 3.054 28 T HA 0.369 4.719 4.350 -0.000 0.000 0.255 28 T C 1.826 176.459 174.700 -0.111 0.000 1.035 28 T CA 0.078 62.076 62.100 -0.170 0.000 0.941 28 T CB 0.111 68.841 68.868 -0.230 0.000 1.026 28 T HN 0.647 nan 8.240 nan 0.000 0.533 29 G N 1.743 110.476 108.800 -0.112 0.000 2.205 29 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 29 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 29 G C 0.254 175.090 174.900 -0.106 0.000 0.980 29 G CA 0.002 45.055 45.100 -0.079 0.000 0.632 29 G HN 0.684 nan 8.290 nan 0.000 0.533 30 R N 0.755 121.163 120.500 -0.153 0.000 2.543 30 R HA 0.562 4.902 4.340 -0.000 0.000 0.268 30 R C 0.141 176.328 176.300 -0.188 0.000 1.067 30 R CA -0.443 55.568 56.100 -0.148 0.000 1.142 30 R CB 0.710 30.923 30.300 -0.145 0.000 1.110 30 R HN 0.426 nan 8.270 nan 0.000 0.549 31 E N 1.615 121.725 120.200 -0.150 0.000 2.277 31 E HA 0.367 4.717 4.350 -0.000 0.000 0.274 31 E C -0.831 175.664 176.600 -0.176 0.000 1.022 31 E CA -0.518 55.788 56.400 -0.157 0.000 0.853 31 E CB 1.675 31.316 29.700 -0.098 0.000 1.086 31 E HN 0.267 nan 8.360 nan 0.000 0.397 32 L N 0.466 121.567 121.223 -0.203 0.000 2.434 32 L HA 0.510 4.850 4.340 -0.000 0.000 0.260 32 L C -1.251 175.561 176.870 -0.097 0.000 0.983 32 L CA -0.434 54.295 54.840 -0.185 0.000 0.820 32 L CB 2.562 44.425 42.059 -0.326 0.000 1.361 32 L HN 0.406 nan 8.230 nan 0.000 0.410 33 T N 2.665 117.194 114.554 -0.041 0.000 2.771 33 T HA 0.445 4.795 4.350 -0.000 0.000 0.281 33 T C -1.504 173.249 174.700 0.089 0.000 0.982 33 T CA -0.016 62.103 62.100 0.032 0.000 0.978 33 T CB 0.707 69.585 68.868 0.017 0.000 0.930 33 T HN 0.419 nan 8.240 nan 0.000 0.447 34 Y N 2.926 123.280 120.300 0.090 0.000 2.350 34 Y HA 0.569 5.118 4.550 -0.000 0.000 0.338 34 Y C -0.787 175.264 175.900 0.251 0.000 0.961 34 Y CA -1.026 57.180 58.100 0.177 0.000 1.100 34 Y CB 1.206 39.796 38.460 0.218 0.000 1.179 34 Y HN 0.368 nan 8.280 nan 0.000 0.454 35 V N 7.893 128.031 119.914 0.373 0.000 2.398 35 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 35 V C -1.116 175.153 176.094 0.292 0.000 1.026 35 V CA -0.562 61.902 62.300 0.274 0.000 0.868 35 V CB 0.598 32.528 31.823 0.178 0.000 0.982 35 V HN 0.697 nan 8.190 nan 0.000 0.443 36 Y N 2.762 122.972 120.300 -0.150 0.000 2.725 36 Y HA 0.673 5.223 4.550 -0.000 0.000 0.333 36 Y C -0.795 174.836 175.900 -0.448 0.000 1.242 36 Y CA -1.651 56.129 58.100 -0.534 0.000 1.059 36 Y CB 1.243 39.562 38.460 -0.235 0.000 1.306 36 Y HN 0.400 nan 8.280 nan 0.000 0.454 37 R N 3.640 123.913 120.500 -0.379 0.000 2.198 37 R HA 0.440 4.780 4.340 -0.000 0.000 0.339 37 R C -2.953 173.342 176.300 -0.007 0.000 1.020 37 R CA -2.130 53.861 56.100 -0.181 0.000 0.864 37 R CB 0.869 31.137 30.300 -0.054 0.000 1.105 37 R HN 0.657 nan 8.270 nan 0.000 0.463 38 P HA 0.224 nan 4.420 nan 0.000 0.274 38 P C -0.251 177.092 177.300 0.072 0.000 1.246 38 P CA -0.222 62.914 63.100 0.061 0.000 0.795 38 P CB 1.204 32.854 31.700 -0.084 0.000 1.006 39 G N 0.478 109.334 108.800 0.094 0.000 3.016 39 G HA2 0.636 4.596 3.960 -0.000 0.000 0.270 39 G HA3 0.636 4.596 3.960 -0.000 0.000 0.270 39 G C -2.548 172.388 174.900 0.060 0.000 1.352 39 G CA -1.216 43.930 45.100 0.077 0.000 1.060 39 G HN 0.348 nan 8.290 nan 0.000 0.538 40 P HA 0.516 nan 4.420 nan 0.000 0.281 40 P C -1.026 176.324 177.300 0.083 0.000 1.252 40 P CA -0.325 62.819 63.100 0.074 0.000 0.778 40 P CB 1.621 33.360 31.700 0.065 0.000 0.895 41 V N 1.462 121.442 119.914 0.109 0.000 3.049 41 V HA 0.870 4.990 4.120 -0.000 0.000 0.309 41 V C -1.422 174.777 176.094 0.176 0.000 1.148 41 V CA -0.493 61.882 62.300 0.124 0.000 0.990 41 V CB 2.061 33.955 31.823 0.119 0.000 1.039 41 V HN 0.807 nan 8.190 nan 0.000 0.430 42 A N 3.789 126.727 122.820 0.195 0.000 2.602 42 A HA 1.085 5.405 4.320 -0.000 0.000 0.290 42 A C -0.867 176.879 177.584 0.271 0.000 1.114 42 A CA -0.167 52.040 52.037 0.284 0.000 0.683 42 A CB 1.816 21.001 19.000 0.308 0.000 1.281 42 A HN 2.362 nan 8.150 nan 0.000 0.416 43 A N -0.086 122.948 122.820 0.357 0.000 2.572 43 A HA 0.842 5.162 4.320 -0.000 0.000 0.295 43 A C -0.478 177.232 177.584 0.210 0.000 1.072 43 A CA -0.275 51.860 52.037 0.164 0.000 0.691 43 A CB 1.409 20.418 19.000 0.015 0.000 1.291 43 A HN 1.257 nan 8.150 nan 0.000 0.404 44 S N -0.106 115.623 115.700 0.049 0.000 2.578 44 S HA 0.872 5.342 4.470 -0.000 0.000 0.301 44 S C -1.366 173.221 174.600 -0.023 0.000 1.091 44 S CA -0.146 58.175 58.200 0.202 0.000 1.032 44 S CB 0.707 64.014 63.200 0.178 0.000 1.064 44 S HN 0.438 nan 8.310 nan 0.000 0.508 45 F N 0.956 120.968 119.950 0.103 0.000 2.547 45 F HA 0.622 5.149 4.527 -0.000 0.000 0.316 45 F C -0.308 175.611 175.800 0.198 0.000 1.121 45 F CA -0.798 57.246 58.000 0.073 0.000 0.911 45 F CB 1.843 40.870 39.000 0.045 0.000 1.179 45 F HN 0.298 nan 8.300 nan 0.000 0.443 46 V N 5.698 125.759 119.914 0.245 0.000 2.569 46 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 46 V C -1.721 174.474 176.094 0.169 0.000 1.044 46 V CA -0.776 61.663 62.300 0.231 0.000 0.874 46 V CB 1.742 33.640 31.823 0.126 0.000 1.002 46 V HN 0.623 nan 8.190 nan 0.000 0.424 47 L N 10.409 131.742 121.223 0.183 0.000 2.283 47 L HA 0.694 5.034 4.340 -0.000 0.000 0.287 47 L C -2.504 174.432 176.870 0.109 0.000 1.073 47 L CA -1.434 53.489 54.840 0.138 0.000 0.822 47 L CB 1.109 43.259 42.059 0.153 0.000 1.186 47 L HN 0.467 nan 8.230 nan 0.000 0.436 48 P HA 0.298 nan 4.420 nan 0.000 0.297 48 P C -1.215 176.120 177.300 0.059 0.000 1.342 48 P CA -0.321 62.813 63.100 0.058 0.000 0.801 48 P CB 1.486 33.208 31.700 0.036 0.000 0.920 49 V N 3.694 123.645 119.914 0.061 0.000 2.513 49 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 49 V C 0.918 177.039 176.094 0.045 0.000 1.035 49 V CA -0.376 61.961 62.300 0.061 0.000 0.889 49 V CB 1.789 33.658 31.823 0.077 0.000 0.988 49 V HN 0.600 nan 8.190 nan 0.000 0.440 50 T N 0.658 115.235 114.554 0.039 0.000 2.810 50 T HA 0.317 4.667 4.350 -0.000 0.000 0.277 50 T C 0.817 175.534 174.700 0.029 0.000 0.973 50 T CA -0.452 61.666 62.100 0.029 0.000 0.949 50 T CB 1.021 69.904 68.868 0.025 0.000 1.075 50 T HN 0.667 nan 8.240 nan 0.000 0.537 51 E N -0.221 119.992 120.200 0.023 0.000 2.347 51 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 51 E C 1.802 178.415 176.600 0.021 0.000 1.008 51 E CA 0.453 56.865 56.400 0.021 0.000 0.852 51 E CB -0.011 29.699 29.700 0.016 0.000 0.783 51 E HN 0.511 nan 8.360 nan 0.000 0.505 52 R N -0.121 120.392 120.500 0.021 0.000 2.335 52 R HA 0.110 4.450 4.340 -0.000 0.000 0.223 52 R C 0.895 177.209 176.300 0.025 0.000 0.940 52 R CA 0.457 56.569 56.100 0.020 0.000 1.086 52 R CB 0.389 30.700 30.300 0.018 0.000 1.073 52 R HN 0.135 nan 8.270 nan 0.000 0.504 53 G N 1.373 110.192 108.800 0.030 0.000 2.221 53 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 53 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 53 G C 0.179 175.107 174.900 0.046 0.000 1.041 53 G CA 0.656 45.779 45.100 0.038 0.000 0.807 53 G HN 0.448 nan 8.290 nan 0.000 0.502 54 T N -2.956 111.624 114.554 0.044 0.000 2.949 54 T HA 0.920 5.270 4.350 -0.000 0.000 0.287 54 T C 0.010 174.740 174.700 0.051 0.000 1.034 54 T CA 0.158 62.285 62.100 0.045 0.000 1.018 54 T CB 2.554 71.441 68.868 0.032 0.000 1.135 54 T HN 1.757 nan 8.240 nan 0.000 0.532 55 A N 1.337 124.186 122.820 0.048 0.000 2.365 55 A HA 0.742 5.062 4.320 -0.000 0.000 0.318 55 A C -0.544 177.061 177.584 0.035 0.000 1.091 55 A CA -1.049 51.018 52.037 0.048 0.000 0.763 55 A CB 0.962 19.994 19.000 0.053 0.000 1.248 55 A HN 0.899 nan 8.150 nan 0.000 0.442 56 L N 3.258 124.501 121.223 0.034 0.000 2.259 56 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 56 L C -0.562 176.325 176.870 0.027 0.000 1.051 56 L CA 0.026 54.882 54.840 0.026 0.000 0.824 56 L CB 0.200 42.272 42.059 0.021 0.000 1.206 56 L HN 0.614 nan 8.230 nan 0.000 0.429 57 L N 3.748 124.986 121.223 0.025 0.000 2.267 57 L HA 0.788 5.127 4.340 -0.000 0.000 0.264 57 L C -0.234 176.654 176.870 0.031 0.000 1.021 57 L CA -1.136 53.721 54.840 0.029 0.000 0.861 57 L CB 2.173 44.247 42.059 0.025 0.000 1.443 57 L HN 0.326 nan 8.230 nan 0.000 0.475 58 V N -1.013 118.925 119.914 0.041 0.000 3.007 58 V HA 0.730 4.849 4.120 -0.000 0.000 0.311 58 V C -1.031 175.109 176.094 0.078 0.000 1.120 58 V CA -0.887 61.445 62.300 0.053 0.000 0.980 58 V CB 1.975 33.826 31.823 0.046 0.000 1.033 58 V HN 0.741 nan 8.190 nan 0.000 0.429 59 R N 2.467 123.033 120.500 0.109 0.000 2.337 59 R HA 0.615 4.955 4.340 -0.000 0.000 0.319 59 R C -0.705 175.756 176.300 0.268 0.000 0.954 59 R CA -0.260 55.942 56.100 0.170 0.000 0.840 59 R CB 1.251 31.632 30.300 0.135 0.000 1.164 59 R HN 1.037 nan 8.270 nan 0.000 0.472 60 Q N 3.882 123.824 119.800 0.237 0.000 2.353 60 Q HA 0.255 4.595 4.340 -0.000 0.000 0.268 60 Q C -1.502 174.512 176.000 0.024 0.000 1.045 60 Q CA -1.048 54.861 55.803 0.177 0.000 0.811 60 Q CB 1.317 30.102 28.738 0.079 0.000 1.305 60 Q HN 0.673 nan 8.270 nan 0.000 0.447 61 Y N 3.805 123.881 120.300 -0.374 0.000 2.496 61 Y HA 0.221 4.771 4.550 -0.000 0.000 0.334 61 Y C -0.853 174.876 175.900 -0.285 0.000 1.080 61 Y CA 0.079 57.728 58.100 -0.751 0.000 1.355 61 Y CB 0.574 38.440 38.460 -0.990 0.000 1.193 61 Y HN 0.498 nan 8.280 nan 0.000 0.523 62 R N 6.277 126.307 120.500 -0.784 0.000 2.312 62 R HA 0.089 4.429 4.340 -0.000 0.000 0.310 62 R C 1.147 176.986 176.300 -0.769 0.000 1.064 62 R CA -0.319 55.464 56.100 -0.527 0.000 0.983 62 R CB -0.000 30.151 30.300 -0.248 0.000 1.139 62 R HN 0.983 nan 8.270 nan 0.000 0.536 63 H N 3.571 122.135 119.070 -0.843 0.000 2.321 63 H HA -0.111 4.445 4.556 -0.000 0.000 0.295 63 H C -0.935 174.230 175.328 -0.272 0.000 1.102 63 H CA 2.039 57.740 56.048 -0.578 0.000 1.266 63 H CB -0.051 29.630 29.762 -0.135 0.000 1.363 63 H HN 0.239 nan 8.280 nan 0.000 0.492 64 P HA -0.127 nan 4.420 nan 0.000 0.217 64 P C 1.439 178.600 177.300 -0.233 0.000 1.148 64 P CA 2.422 65.376 63.100 -0.243 0.000 0.828 64 P CB -0.223 31.407 31.700 -0.116 0.000 0.783 65 T N -6.089 108.327 114.554 -0.229 0.000 3.044 65 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 65 T C 1.574 176.184 174.700 -0.150 0.000 1.081 65 T CA 0.497 62.501 62.100 -0.159 0.000 1.040 65 T CB -0.781 68.016 68.868 -0.118 0.000 0.962 65 T HN 0.203 nan 8.240 nan 0.000 0.506 66 G N 1.591 110.251 108.800 -0.233 0.000 2.187 66 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.261 66 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.261 66 G C -0.123 174.811 174.900 0.057 0.000 1.000 66 G CA 0.687 45.751 45.100 -0.060 0.000 0.718 66 G HN 0.729 nan 8.290 nan 0.000 0.519 67 K N -1.185 119.169 120.400 -0.076 0.000 2.340 67 K HA 0.714 5.034 4.320 -0.000 0.000 0.244 67 K C -0.831 175.787 176.600 0.029 0.000 0.973 67 K CA -1.068 55.263 56.287 0.073 0.000 0.828 67 K CB 1.438 33.970 32.500 0.054 0.000 1.226 67 K HN -0.019 nan 8.250 nan 0.000 0.437 68 F N 1.874 121.905 119.950 0.135 0.000 2.410 68 F HA 0.359 4.885 4.527 -0.000 0.000 0.349 68 F C -0.114 175.725 175.800 0.065 0.000 1.117 68 F CA -0.515 57.566 58.000 0.135 0.000 1.104 68 F CB 0.671 39.754 39.000 0.139 0.000 1.122 68 F HN 0.072 nan 8.300 nan 0.000 0.483 69 L N 4.345 125.675 121.223 0.178 0.000 2.342 69 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 69 L C -0.875 176.065 176.870 0.117 0.000 1.008 69 L CA -1.321 53.590 54.840 0.118 0.000 0.818 69 L CB 1.858 43.956 42.059 0.065 0.000 1.296 69 L HN 0.376 nan 8.230 nan 0.000 0.427 70 L N 2.445 123.719 121.223 0.085 0.000 2.313 70 L HA 0.344 4.684 4.340 -0.000 0.000 0.282 70 L C -0.401 176.505 176.870 0.061 0.000 1.092 70 L CA 0.670 55.548 54.840 0.065 0.000 0.831 70 L CB 0.227 42.306 42.059 0.034 0.000 1.159 70 L HN 0.574 nan 8.230 nan 0.000 0.442 71 E N 2.980 123.222 120.200 0.069 0.000 2.433 71 E HA 0.573 4.923 4.350 -0.000 0.000 0.273 71 E C -1.251 175.397 176.600 0.080 0.000 0.950 71 E CA -1.118 55.336 56.400 0.089 0.000 0.796 71 E CB 2.029 31.792 29.700 0.105 0.000 1.330 71 E HN 0.443 nan 8.360 nan 0.000 0.455 72 V N -1.524 118.462 119.914 0.120 0.000 2.743 72 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 72 V C -2.489 173.636 176.094 0.051 0.000 1.057 72 V CA -2.358 60.004 62.300 0.104 0.000 1.006 72 V CB 0.422 32.346 31.823 0.170 0.000 1.024 72 V HN 0.473 nan 8.190 nan 0.000 0.473 73 P HA 0.445 nan 4.420 nan 0.000 0.266 73 P C -0.319 176.874 177.300 -0.180 0.000 1.195 73 P CA 0.733 63.795 63.100 -0.063 0.000 0.768 73 P CB 0.633 32.310 31.700 -0.038 0.000 0.838 74 A N 1.920 124.554 122.820 -0.310 0.000 2.586 74 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 74 A C -0.760 176.541 177.584 -0.471 0.000 1.086 74 A CA -0.015 51.650 52.037 -0.620 0.000 0.665 74 A CB 1.500 19.623 19.000 -1.461 0.000 1.279 74 A HN 0.696 nan 8.150 nan 0.000 0.423 75 G N -0.087 108.415 108.800 -0.496 0.000 2.387 75 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 75 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 75 G C -1.095 173.689 174.900 -0.193 0.000 1.509 75 G CA -0.332 44.600 45.100 -0.279 0.000 0.806 75 G HN 0.885 nan 8.290 nan 0.000 0.546 76 K N 0.196 120.541 120.400 -0.093 0.000 2.414 76 K HA 0.365 4.685 4.320 -0.000 0.000 0.272 76 K C 0.072 176.661 176.600 -0.018 0.000 0.993 76 K CA -0.353 55.925 56.287 -0.016 0.000 0.964 76 K CB 0.660 33.173 32.500 0.021 0.000 0.925 76 K HN 0.224 nan 8.250 nan 0.000 0.487 77 V N 4.976 124.900 119.914 0.015 0.000 2.455 77 V HA 0.017 4.137 4.120 -0.000 0.000 0.273 77 V C 0.060 176.155 176.094 0.002 0.000 1.045 77 V CA -0.439 61.860 62.300 -0.002 0.000 0.976 77 V CB 0.990 32.817 31.823 0.006 0.000 0.993 77 V HN 0.841 nan 8.190 nan 0.000 0.475 78 D N 3.367 123.758 120.400 -0.014 0.000 2.357 78 D HA 0.131 4.771 4.640 -0.000 0.000 0.242 78 D C 0.436 176.733 176.300 -0.004 0.000 1.153 78 D CA -0.149 53.846 54.000 -0.008 0.000 0.918 78 D CB 0.766 41.556 40.800 -0.017 0.000 1.181 78 D HN 0.565 nan 8.370 nan 0.000 0.435 79 E N -0.254 119.946 120.200 0.001 0.000 2.465 79 E HA 0.219 4.569 4.350 -0.000 0.000 0.260 79 E C 1.022 177.619 176.600 -0.005 0.000 0.980 79 E CA 0.417 56.819 56.400 0.002 0.000 0.927 79 E CB 0.367 30.070 29.700 0.004 0.000 0.934 79 E HN 0.691 nan 8.360 nan 0.000 0.459 80 G N 3.167 111.964 108.800 -0.005 0.000 2.189 80 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.267 80 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.267 80 G C 0.201 175.090 174.900 -0.018 0.000 0.975 80 G CA 0.691 45.785 45.100 -0.010 0.000 0.644 80 G HN 0.589 nan 8.290 nan 0.000 0.537 81 E N 1.113 121.299 120.200 -0.023 0.000 2.204 81 E HA 0.566 4.915 4.350 -0.000 0.000 0.276 81 E C 0.894 177.466 176.600 -0.048 0.000 0.974 81 E CA -0.004 56.374 56.400 -0.036 0.000 0.815 81 E CB 0.815 30.491 29.700 -0.039 0.000 1.119 81 E HN 0.333 nan 8.360 nan 0.000 0.393 82 T N 1.311 115.830 114.554 -0.059 0.000 2.882 82 T HA 0.235 4.585 4.350 -0.000 0.000 0.287 82 T C -1.945 172.696 174.700 -0.098 0.000 1.014 82 T CA -1.522 60.535 62.100 -0.072 0.000 1.049 82 T CB 1.269 70.101 68.868 -0.061 0.000 1.001 82 T HN 0.274 nan 8.240 nan 0.000 0.525 83 P HA -0.118 nan 4.420 nan 0.000 0.215 83 P C 1.468 178.690 177.300 -0.130 0.000 1.157 83 P CA 1.136 64.184 63.100 -0.087 0.000 0.874 83 P CB 0.082 31.669 31.700 -0.189 0.000 0.790 84 E N -0.369 119.692 120.200 -0.232 0.000 2.110 84 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 84 E C 1.869 178.229 176.600 -0.399 0.000 0.988 84 E CA 1.232 57.254 56.400 -0.631 0.000 0.804 84 E CB -0.501 28.959 29.700 -0.400 0.000 0.745 84 E HN 0.074 nan 8.360 nan 0.000 0.458 85 A N 1.166 123.853 122.820 -0.221 0.000 1.898 85 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 85 A C 2.406 179.899 177.584 -0.151 0.000 1.181 85 A CA 1.629 53.571 52.037 -0.159 0.000 0.620 85 A CB -0.728 18.209 19.000 -0.105 0.000 0.819 85 A HN 0.415 nan 8.150 nan 0.000 0.442 86 A N -0.122 122.614 122.820 -0.140 0.000 1.933 86 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 86 A C 2.472 179.971 177.584 -0.141 0.000 1.175 86 A CA 1.992 53.960 52.037 -0.115 0.000 0.628 86 A CB -0.929 18.022 19.000 -0.083 0.000 0.814 86 A HN 0.992 nan 8.150 nan 0.000 0.444 87 A N -0.001 122.696 122.820 -0.205 0.000 1.858 87 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 87 A C 2.250 179.723 177.584 -0.185 0.000 1.190 87 A CA 1.571 53.477 52.037 -0.219 0.000 0.617 87 A CB -0.487 18.232 19.000 -0.468 0.000 0.827 87 A HN 0.541 nan 8.150 nan 0.000 0.443 88 R N -1.076 119.300 120.500 -0.206 0.000 2.096 88 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 88 R C 2.519 178.758 176.300 -0.103 0.000 1.127 88 R CA 1.451 57.465 56.100 -0.142 0.000 0.968 88 R CB -0.289 29.928 30.300 -0.139 0.000 0.861 88 R HN 0.606 nan 8.270 nan 0.000 0.440 89 R N 0.994 121.432 120.500 -0.102 0.000 2.066 89 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 89 R C 1.723 177.978 176.300 -0.075 0.000 1.131 89 R CA 1.332 57.384 56.100 -0.079 0.000 0.955 89 R CB 0.089 30.344 30.300 -0.074 0.000 0.851 89 R HN 0.104 nan 8.270 nan 0.000 0.432 90 E N 0.783 120.929 120.200 -0.090 0.000 2.150 90 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 90 E C 1.952 178.509 176.600 -0.073 0.000 0.985 90 E CA 0.688 57.034 56.400 -0.091 0.000 0.814 90 E CB -0.213 29.410 29.700 -0.128 0.000 0.752 90 E HN 0.258 nan 8.360 nan 0.000 0.466 91 L N 1.327 122.508 121.223 -0.070 0.000 2.046 91 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 91 L C 2.449 179.295 176.870 -0.039 0.000 1.077 91 L CA 1.799 56.610 54.840 -0.049 0.000 0.747 91 L CB -0.345 41.685 42.059 -0.048 0.000 0.896 91 L HN -0.068 nan 8.230 nan 0.000 0.432 92 R N -0.651 119.823 120.500 -0.044 0.000 2.066 92 R HA -0.136 4.203 4.340 -0.000 0.000 0.232 92 R C 2.206 178.488 176.300 -0.030 0.000 1.131 92 R CA 1.725 57.805 56.100 -0.035 0.000 0.955 92 R CB -0.150 30.127 30.300 -0.037 0.000 0.851 92 R HN 0.530 nan 8.270 nan 0.000 0.432 93 E N -0.025 120.154 120.200 -0.036 0.000 2.051 93 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 93 E C 1.911 178.496 176.600 -0.024 0.000 0.991 93 E CA 1.498 57.880 56.400 -0.030 0.000 0.799 93 E CB 0.028 29.706 29.700 -0.037 0.000 0.748 93 E HN 0.479 nan 8.360 nan 0.000 0.449 94 E N 0.046 120.228 120.200 -0.029 0.000 2.170 94 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 94 E C 1.565 178.160 176.600 -0.008 0.000 0.981 94 E CA 0.743 57.131 56.400 -0.019 0.000 0.830 94 E CB 0.546 30.228 29.700 -0.030 0.000 0.775 94 E HN 0.065 nan 8.360 nan 0.000 0.470 95 V N -0.362 119.546 119.914 -0.011 0.000 3.477 95 V HA 0.202 4.322 4.120 -0.000 0.000 0.297 95 V C 1.018 177.109 176.094 -0.005 0.000 1.433 95 V CA 0.441 62.738 62.300 -0.004 0.000 1.052 95 V CB 0.732 32.554 31.823 -0.001 0.000 0.895 95 V HN 0.389 nan 8.190 nan 0.000 0.438 96 G N 1.313 110.107 108.800 -0.010 0.000 2.225 96 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.267 96 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.267 96 G C 0.211 175.105 174.900 -0.011 0.000 1.024 96 G CA 0.618 45.712 45.100 -0.011 0.000 0.784 96 G HN 1.067 nan 8.290 nan 0.000 0.507 97 A N -1.035 121.777 122.820 -0.013 0.000 2.322 97 A HA 0.922 5.242 4.320 -0.000 0.000 0.327 97 A C 0.018 177.590 177.584 -0.019 0.000 1.134 97 A CA -0.457 51.573 52.037 -0.012 0.000 0.831 97 A CB 1.390 20.386 19.000 -0.007 0.000 1.288 97 A HN 0.399 nan 8.150 nan 0.000 0.472 98 E N -0.991 119.199 120.200 -0.017 0.000 2.369 98 E HA 0.695 5.045 4.350 -0.000 0.000 0.270 98 E C -0.703 175.886 176.600 -0.017 0.000 0.909 98 E CA -0.780 55.606 56.400 -0.022 0.000 0.775 98 E CB 2.463 32.151 29.700 -0.021 0.000 1.270 98 E HN 0.962 nan 8.360 nan 0.000 0.445 99 A N 0.921 123.728 122.820 -0.022 0.000 2.593 99 A HA 0.432 4.752 4.320 -0.000 0.000 0.290 99 A C -0.108 177.465 177.584 -0.017 0.000 1.126 99 A CA -0.530 51.499 52.037 -0.014 0.000 0.695 99 A CB 1.739 20.732 19.000 -0.011 0.000 1.290 99 A HN 0.738 nan 8.150 nan 0.000 0.414 100 E N -0.201 119.994 120.200 -0.008 0.000 2.402 100 E HA 0.192 4.541 4.350 -0.000 0.000 0.261 100 E C -0.096 176.498 176.600 -0.009 0.000 0.823 100 E CA 0.572 56.968 56.400 -0.007 0.000 1.205 100 E CB 0.165 29.866 29.700 0.001 0.000 1.431 100 E HN 0.647 nan 8.360 nan 0.000 0.518 101 T N 1.133 115.689 114.554 0.002 0.000 2.907 101 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 101 T C -0.723 173.983 174.700 0.011 0.000 1.017 101 T CA -0.217 61.887 62.100 0.006 0.000 1.118 101 T CB 0.806 69.684 68.868 0.016 0.000 0.948 101 T HN 0.070 nan 8.240 nan 0.000 0.531 102 L N 3.705 124.938 121.223 0.016 0.000 2.342 102 L HA 0.501 4.841 4.340 -0.000 0.000 0.276 102 L C -0.447 176.500 176.870 0.127 0.000 0.997 102 L CA -0.159 54.713 54.840 0.054 0.000 0.838 102 L CB 1.179 43.209 42.059 -0.049 0.000 1.224 102 L HN 0.613 nan 8.230 nan 0.000 0.416 103 I N 6.761 127.395 120.570 0.106 0.000 2.325 103 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 103 I C -1.903 174.263 176.117 0.083 0.000 1.019 103 I CA -1.689 59.624 61.300 0.022 0.000 1.302 103 I CB 1.278 39.160 38.000 -0.197 0.000 1.401 103 I HN 0.387 nan 8.210 nan 0.000 0.485 104 P HA 0.247 nan 4.420 nan 0.000 0.276 104 P C -0.895 176.270 177.300 -0.225 0.000 1.230 104 P CA -0.069 62.932 63.100 -0.165 0.000 0.776 104 P CB 1.172 32.839 31.700 -0.055 0.000 0.888 105 L N 4.650 125.681 121.223 -0.321 0.000 2.331 105 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 105 L C -2.139 174.544 176.870 -0.312 0.000 1.015 105 L CA -2.946 51.760 54.840 -0.222 0.000 0.807 105 L CB 0.961 42.982 42.059 -0.062 0.000 1.293 105 L HN 0.138 nan 8.230 nan 0.000 0.451 106 P HA 0.026 nan 4.420 nan 0.000 0.261 106 P C -0.798 176.380 177.300 -0.202 0.000 1.183 106 P CA 0.275 63.111 63.100 -0.440 0.000 0.761 106 P CB 0.505 31.720 31.700 -0.809 0.000 0.785 107 S N 2.734 118.309 115.700 -0.208 0.000 2.593 107 S HA 0.603 5.073 4.470 -0.000 0.000 0.269 107 S C -0.040 174.494 174.600 -0.111 0.000 1.334 107 S CA 0.011 58.022 58.200 -0.316 0.000 1.015 107 S CB -0.199 62.698 63.200 -0.506 0.000 0.912 107 S HN 0.443 nan 8.310 nan 0.000 0.541 108 F N -1.096 118.696 119.950 -0.264 0.000 2.668 108 F HA 0.486 5.013 4.527 -0.000 0.000 0.309 108 F C -0.922 174.672 175.800 -0.344 0.000 1.117 108 F CA -1.169 56.692 58.000 -0.231 0.000 0.951 108 F CB 0.943 39.911 39.000 -0.055 0.000 1.323 108 F HN 0.397 nan 8.300 nan 0.000 0.451 109 H N 2.919 122.033 119.070 0.074 0.000 2.594 109 H HA 0.271 4.827 4.556 -0.000 0.000 0.304 109 H C -1.780 173.514 175.328 -0.056 0.000 1.068 109 H CA -1.679 54.312 56.048 -0.094 0.000 1.308 109 H CB 1.905 31.625 29.762 -0.071 0.000 1.409 109 H HN 0.494 nan 8.280 nan 0.000 0.460 110 P HA -0.130 nan 4.420 nan 0.000 0.217 110 P C 0.259 177.548 177.300 -0.018 0.000 1.150 110 P CA 1.037 64.064 63.100 -0.122 0.000 0.832 110 P CB 1.092 32.510 31.700 -0.470 0.000 0.787 111 Q N -0.526 119.271 119.800 -0.006 0.000 3.891 111 Q HA 0.181 4.521 4.340 -0.000 0.000 0.190 111 Q C -2.180 173.853 176.000 0.055 0.000 0.886 111 Q CA -1.293 54.540 55.803 0.050 0.000 0.747 111 Q CB 1.337 30.130 28.738 0.090 0.000 1.476 111 Q HN -0.032 nan 8.270 nan 0.000 0.452 112 P HA -0.185 nan 4.420 nan 0.000 0.223 112 P C 1.005 178.274 177.300 -0.051 0.000 1.144 112 P CA 1.395 64.421 63.100 -0.123 0.000 0.783 112 P CB 0.296 31.874 31.700 -0.205 0.000 0.771 113 S N -2.317 113.424 115.700 0.070 0.000 2.489 113 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 113 S C 1.551 176.365 174.600 0.356 0.000 0.995 113 S CA 0.264 58.577 58.200 0.188 0.000 0.934 113 S CB -0.986 62.323 63.200 0.181 0.000 0.771 113 S HN 0.118 nan 8.310 nan 0.000 0.522 114 F N 1.151 121.181 119.950 0.132 0.000 2.819 114 F HA 0.407 4.934 4.527 -0.000 0.000 0.325 114 F C 0.392 176.310 175.800 0.197 0.000 1.041 114 F CA 0.330 58.451 58.000 0.202 0.000 1.184 114 F CB 1.181 40.263 39.000 0.137 0.000 1.019 114 F HN 0.243 nan 8.300 nan 0.000 0.590 115 T N -0.466 114.160 114.554 0.119 0.000 2.933 115 T HA 0.576 4.926 4.350 -0.000 0.000 0.305 115 T C 0.564 175.271 174.700 0.013 0.000 1.092 115 T CA 0.012 62.147 62.100 0.059 0.000 1.008 115 T CB 1.665 70.629 68.868 0.161 0.000 1.102 115 T HN 0.092 nan 8.240 nan 0.000 0.469 116 A N 3.666 126.506 122.820 0.032 0.000 2.167 116 A HA 0.287 4.607 4.320 -0.000 0.000 0.214 116 A C 1.287 178.939 177.584 0.112 0.000 1.151 116 A CA 0.267 52.311 52.037 0.011 0.000 0.735 116 A CB -0.494 18.537 19.000 0.051 0.000 0.802 116 A HN 0.827 nan 8.150 nan 0.000 0.467 117 V N 1.043 121.027 119.914 0.117 0.000 2.752 117 V HA 0.101 4.221 4.120 -0.000 0.000 0.306 117 V C -0.129 176.029 176.094 0.107 0.000 1.099 117 V CA 0.610 62.993 62.300 0.140 0.000 1.240 117 V CB 0.891 32.811 31.823 0.162 0.000 0.887 117 V HN 0.194 nan 8.190 nan 0.000 0.499 118 V N 7.987 127.954 119.914 0.088 0.000 2.459 118 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 118 V C -0.346 175.758 176.094 0.017 0.000 1.029 118 V CA -0.691 61.509 62.300 -0.168 0.000 0.874 118 V CB 1.551 33.233 31.823 -0.236 0.000 0.985 118 V HN 0.671 nan 8.190 nan 0.000 0.438 119 F N 3.010 122.649 119.950 -0.518 0.000 2.420 119 F HA 0.538 5.065 4.527 -0.000 0.000 0.342 119 F C 0.288 175.642 175.800 -0.743 0.000 1.113 119 F CA -1.251 56.434 58.000 -0.525 0.000 1.059 119 F CB 1.147 39.555 39.000 -0.987 0.000 1.128 119 F HN 0.521 nan 8.300 nan 0.000 0.475 120 H N 3.523 122.554 119.070 -0.065 0.000 2.638 120 H HA 0.322 4.878 4.556 -0.000 0.000 0.303 120 H C -2.397 172.842 175.328 -0.149 0.000 1.034 120 H CA -1.779 54.170 56.048 -0.166 0.000 1.225 120 H CB 1.064 30.811 29.762 -0.026 0.000 1.394 120 H HN 0.242 nan 8.280 nan 0.000 0.477 121 P HA 0.262 nan 4.420 nan 0.000 0.286 121 P C -0.982 176.111 177.300 -0.345 0.000 1.261 121 P CA -0.352 62.755 63.100 0.011 0.000 0.821 121 P CB 1.448 33.289 31.700 0.235 0.000 1.013 122 F N 0.677 120.719 119.950 0.153 0.000 2.613 122 F HA 0.422 4.949 4.527 -0.000 0.000 0.310 122 F C -0.327 175.520 175.800 0.078 0.000 1.085 122 F CA -1.075 56.975 58.000 0.083 0.000 0.945 122 F CB 1.799 40.832 39.000 0.054 0.000 1.298 122 F HN 0.056 nan 8.300 nan 0.000 0.455 123 L N 2.683 124.040 121.223 0.224 0.000 2.298 123 L HA 0.865 5.205 4.340 -0.000 0.000 0.284 123 L C -0.752 176.189 176.870 0.118 0.000 1.013 123 L CA -0.657 54.267 54.840 0.140 0.000 0.824 123 L CB 0.736 42.831 42.059 0.060 0.000 1.221 123 L HN 0.636 nan 8.230 nan 0.000 0.418 124 A N 6.555 129.436 122.820 0.103 0.000 2.276 124 A HA 0.699 5.018 4.320 -0.000 0.000 0.316 124 A C -0.698 176.916 177.584 0.049 0.000 1.229 124 A CA -0.560 51.513 52.037 0.059 0.000 0.851 124 A CB 0.261 19.284 19.000 0.037 0.000 1.165 124 A HN 0.769 nan 8.150 nan 0.000 0.513 125 L N 1.954 123.198 121.223 0.036 0.000 2.360 125 L HA 0.423 4.763 4.340 -0.000 0.000 0.271 125 L C 0.416 177.300 176.870 0.023 0.000 1.057 125 L CA -0.933 53.927 54.840 0.034 0.000 0.803 125 L CB 1.065 43.143 42.059 0.032 0.000 1.207 125 L HN 0.902 nan 8.230 nan 0.000 0.445 126 K N 0.209 120.624 120.400 0.024 0.000 3.148 126 K HA -0.195 4.125 4.320 -0.000 0.000 0.267 126 K C -0.109 176.499 176.600 0.013 0.000 0.996 126 K CA 0.404 56.702 56.287 0.018 0.000 0.737 126 K CB -1.395 31.113 32.500 0.013 0.000 1.308 126 K HN 0.717 nan 8.250 nan 0.000 0.470 127 A N 1.922 124.752 122.820 0.017 0.000 2.425 127 A HA 0.413 4.733 4.320 -0.000 0.000 0.249 127 A C 0.572 178.162 177.584 0.010 0.000 1.084 127 A CA 0.010 52.054 52.037 0.012 0.000 0.781 127 A CB 0.316 19.327 19.000 0.018 0.000 1.019 127 A HN 0.512 nan 8.150 nan 0.000 0.490 128 R N 0.917 121.420 120.500 0.004 0.000 2.626 128 R HA 0.584 4.924 4.340 -0.000 0.000 0.274 128 R C -1.886 174.414 176.300 -0.000 0.000 1.031 128 R CA -0.857 55.245 56.100 0.003 0.000 0.898 128 R CB 1.109 31.410 30.300 0.002 0.000 1.222 128 R HN 0.278 nan 8.270 nan 0.000 0.455 129 V N 3.200 123.114 119.914 0.001 0.000 2.508 129 V HA 0.101 4.221 4.120 -0.000 0.000 0.281 129 V C 1.042 177.134 176.094 -0.003 0.000 1.041 129 V CA 0.105 62.405 62.300 -0.001 0.000 1.016 129 V CB 1.279 33.102 31.823 0.001 0.000 0.984 129 V HN 0.767 nan 8.190 nan 0.000 0.478 130 V N 1.428 121.339 119.914 -0.005 0.000 3.451 130 V HA 0.480 4.600 4.120 -0.000 0.000 0.288 130 V C 0.289 176.379 176.094 -0.007 0.000 1.502 130 V CA 0.535 62.831 62.300 -0.006 0.000 1.026 130 V CB 0.475 32.293 31.823 -0.008 0.000 0.840 130 V HN 0.810 nan 8.190 nan 0.000 0.437 131 T N 0.399 114.949 114.554 -0.007 0.000 2.749 131 T HA 0.579 4.929 4.350 -0.000 0.000 0.310 131 T C -3.157 171.539 174.700 -0.006 0.000 1.496 131 T CA -0.807 61.288 62.100 -0.007 0.000 1.006 131 T CB 2.011 70.874 68.868 -0.010 0.000 1.457 131 T HN 0.148 nan 8.240 nan 0.000 0.497 132 P HA 0.433 nan 4.420 nan 0.000 0.278 132 P C -2.540 174.758 177.300 -0.005 0.000 1.238 132 P CA -1.079 62.018 63.100 -0.004 0.000 0.794 132 P CB 0.020 31.718 31.700 -0.003 0.000 0.955 133 P HA 0.122 nan 4.420 nan 0.000 0.271 133 P C -0.512 176.786 177.300 -0.005 0.000 1.233 133 P CA 0.271 63.368 63.100 -0.004 0.000 0.789 133 P CB 0.356 32.057 31.700 0.001 0.000 0.951 134 T N 1.797 116.347 114.554 -0.008 0.000 3.241 134 T HA 0.360 4.710 4.350 -0.000 0.000 0.387 134 T C -0.098 174.598 174.700 -0.007 0.000 1.451 134 T CA -0.382 61.713 62.100 -0.008 0.000 1.363 134 T CB -0.481 68.380 68.868 -0.013 0.000 1.074 134 T HN 0.138 nan 8.240 nan 0.000 0.598 135 L N 2.253 123.476 121.223 -0.001 0.000 2.371 135 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 135 L C 0.749 177.619 176.870 0.001 0.000 1.124 135 L CA -0.689 54.152 54.840 0.002 0.000 0.816 135 L CB 0.865 42.931 42.059 0.013 0.000 1.129 135 L HN 0.436 nan 8.230 nan 0.000 0.448 136 E N 1.377 121.576 120.200 -0.001 0.000 2.280 136 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 136 E C -0.853 175.749 176.600 0.003 0.000 1.064 136 E CA -0.944 55.456 56.400 -0.001 0.000 0.900 136 E CB 0.951 30.648 29.700 -0.005 0.000 1.123 136 E HN 0.395 nan 8.360 nan 0.000 0.418 137 E N 0.109 120.310 120.200 0.001 0.000 2.414 137 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 137 E C 0.812 177.413 176.600 0.002 0.000 1.000 137 E CA 1.165 57.565 56.400 0.001 0.000 0.914 137 E CB 0.506 30.205 29.700 -0.002 0.000 0.948 137 E HN 0.772 nan 8.360 nan 0.000 0.444 138 G N 2.446 111.248 108.800 0.003 0.000 2.279 138 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.223 138 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.223 138 G C -0.008 174.904 174.900 0.020 0.000 1.015 138 G CA -0.131 44.973 45.100 0.006 0.000 0.621 138 G HN 0.462 nan 8.290 nan 0.000 0.506 139 E N -0.084 120.128 120.200 0.021 0.000 2.191 139 E HA 0.640 4.990 4.350 -0.000 0.000 0.278 139 E C -1.097 175.532 176.600 0.049 0.000 0.972 139 E CA -0.787 55.632 56.400 0.032 0.000 0.804 139 E CB 2.263 31.974 29.700 0.018 0.000 1.110 139 E HN 0.197 nan 8.360 nan 0.000 0.394 140 L N 5.435 126.703 121.223 0.076 0.000 2.427 140 L HA 0.408 4.748 4.340 -0.000 0.000 0.264 140 L C -1.834 175.134 176.870 0.163 0.000 0.989 140 L CA -0.564 54.342 54.840 0.110 0.000 0.865 140 L CB 0.853 42.969 42.059 0.095 0.000 1.209 140 L HN 0.490 nan 8.230 nan 0.000 0.430 141 L N 1.258 122.574 121.223 0.153 0.000 2.671 141 L HA 0.804 5.144 4.340 -0.000 0.000 0.259 141 L C -1.258 175.687 176.870 0.126 0.000 1.021 141 L CA -0.534 54.408 54.840 0.170 0.000 0.871 141 L CB 2.132 44.255 42.059 0.106 0.000 1.472 141 L HN 0.427 nan 8.230 nan 0.000 0.410 142 E N 0.164 120.434 120.200 0.116 0.000 2.340 142 E HA 0.640 4.990 4.350 -0.000 0.000 0.273 142 E C -1.386 175.246 176.600 0.053 0.000 0.891 142 E CA -0.830 55.610 56.400 0.067 0.000 0.757 142 E CB 2.359 32.088 29.700 0.049 0.000 1.231 142 E HN 0.862 nan 8.360 nan 0.000 0.439 143 S N 2.159 117.879 115.700 0.033 0.000 2.617 143 S HA 0.776 5.246 4.470 -0.000 0.000 0.283 143 S C -0.112 174.500 174.600 0.020 0.000 1.189 143 S CA -0.787 57.429 58.200 0.026 0.000 1.036 143 S CB 0.683 63.894 63.200 0.018 0.000 1.014 143 S HN 0.512 nan 8.310 nan 0.000 0.522 144 L N -1.414 119.821 121.223 0.020 0.000 2.397 144 L HA 0.827 5.167 4.340 -0.000 0.000 0.251 144 L C -0.947 175.932 176.870 0.015 0.000 1.064 144 L CA -1.045 53.804 54.840 0.014 0.000 0.859 144 L CB 1.919 43.986 42.059 0.013 0.000 1.468 144 L HN 0.766 nan 8.230 nan 0.000 0.411 145 E N 0.917 121.125 120.200 0.013 0.000 2.246 145 E HA 0.699 5.049 4.350 -0.000 0.000 0.266 145 E C -1.977 174.632 176.600 0.015 0.000 0.880 145 E CA -0.621 55.788 56.400 0.015 0.000 0.762 145 E CB 2.208 31.916 29.700 0.014 0.000 1.180 145 E HN 0.670 nan 8.360 nan 0.000 0.416 146 L N 4.846 126.080 121.223 0.018 0.000 2.388 146 L HA 0.546 4.885 4.340 -0.000 0.000 0.264 146 L C -2.412 174.476 176.870 0.029 0.000 0.998 146 L CA -2.516 52.335 54.840 0.018 0.000 0.817 146 L CB 2.352 44.418 42.059 0.011 0.000 1.338 146 L HN 0.476 nan 8.230 nan 0.000 0.414 147 P HA 0.117 nan 4.420 nan 0.000 0.268 147 P C 0.766 178.104 177.300 0.063 0.000 1.205 147 P CA -0.138 62.987 63.100 0.041 0.000 0.771 147 P CB 0.732 32.452 31.700 0.034 0.000 0.858 148 L N 1.696 122.973 121.223 0.089 0.000 2.127 148 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 148 L C 2.350 179.340 176.870 0.201 0.000 1.089 148 L CA 2.264 57.204 54.840 0.166 0.000 0.757 148 L CB -1.164 40.997 42.059 0.170 0.000 0.899 148 L HN 0.517 nan 8.230 nan 0.000 0.434 149 T N -3.336 111.287 114.554 0.114 0.000 2.788 149 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 149 T C 1.566 176.324 174.700 0.096 0.000 1.044 149 T CA 1.370 63.530 62.100 0.100 0.000 1.139 149 T CB -0.303 68.597 68.868 0.052 0.000 0.867 149 T HN 0.428 nan 8.240 nan 0.000 0.454 150 E N 0.775 121.013 120.200 0.064 0.000 2.107 150 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 150 E C 2.478 179.085 176.600 0.012 0.000 0.982 150 E CA 0.943 57.363 56.400 0.034 0.000 0.809 150 E CB -0.309 29.403 29.700 0.020 0.000 0.756 150 E HN 0.363 nan 8.360 nan 0.000 0.459 151 V N 0.738 120.656 119.914 0.007 0.000 2.287 151 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 151 V C 1.901 177.869 176.094 -0.211 0.000 1.053 151 V CA 1.807 64.047 62.300 -0.100 0.000 1.027 151 V CB -0.628 31.123 31.823 -0.120 0.000 0.646 151 V HN 0.266 nan 8.190 nan 0.000 0.447 152 Y N 0.218 120.484 120.300 -0.057 0.000 2.439 152 Y HA -0.007 4.542 4.550 -0.000 0.000 0.292 152 Y C 2.394 178.252 175.900 -0.070 0.000 1.130 152 Y CA 0.942 58.990 58.100 -0.086 0.000 1.254 152 Y CB -0.553 37.865 38.460 -0.069 0.000 1.000 152 Y HN 0.193 nan 8.280 nan 0.000 0.554 153 A N -0.009 122.847 122.820 0.060 0.000 1.898 153 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 153 A C 2.156 179.734 177.584 -0.010 0.000 1.181 153 A CA 1.292 53.348 52.037 0.031 0.000 0.620 153 A CB -0.948 18.069 19.000 0.028 0.000 0.819 153 A HN 0.448 nan 8.150 nan 0.000 0.442 154 L N -0.987 120.211 121.223 -0.042 0.000 2.046 154 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 154 L C 2.565 179.382 176.870 -0.089 0.000 1.077 154 L CA 1.178 55.984 54.840 -0.058 0.000 0.747 154 L CB -0.599 41.419 42.059 -0.069 0.000 0.896 154 L HN 0.461 nan 8.230 nan 0.000 0.432 155 L N 0.366 121.489 121.223 -0.166 0.000 1.994 155 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 155 L C 2.651 179.455 176.870 -0.111 0.000 1.071 155 L CA 2.115 56.813 54.840 -0.237 0.000 0.745 155 L CB -0.699 41.068 42.059 -0.487 0.000 0.892 155 L HN 0.147 nan 8.230 nan 0.000 0.431 156 A N -0.905 121.886 122.820 -0.048 0.000 1.972 156 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 156 A C 2.213 179.815 177.584 0.030 0.000 1.169 156 A CA 1.782 53.839 52.037 0.032 0.000 0.635 156 A CB -0.542 18.491 19.000 0.054 0.000 0.810 156 A HN 0.539 nan 8.150 nan 0.000 0.446 157 K N -1.238 119.167 120.400 0.008 0.000 2.525 157 K HA 0.187 4.506 4.320 -0.000 0.000 0.192 157 K C 0.954 177.560 176.600 0.009 0.000 1.029 157 K CA 0.432 56.725 56.287 0.010 0.000 1.029 157 K CB -0.145 32.357 32.500 0.003 0.000 0.814 157 K HN 0.652 nan 8.250 nan 0.000 0.503 158 G N 2.079 110.883 108.800 0.008 0.000 2.176 158 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 158 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 158 G C 0.209 175.109 174.900 -0.000 0.000 1.024 158 G CA 0.289 45.397 45.100 0.012 0.000 0.755 158 G HN 0.479 nan 8.290 nan 0.000 0.507 159 E N -0.706 119.485 120.200 -0.014 0.000 2.474 159 E HA 0.167 4.517 4.350 -0.000 0.000 0.195 159 E C 0.742 177.331 176.600 -0.017 0.000 1.039 159 E CA -0.250 56.143 56.400 -0.012 0.000 0.881 159 E CB 0.422 30.116 29.700 -0.011 0.000 0.970 159 E HN 0.469 nan 8.360 nan 0.000 0.486 160 I N 2.333 122.883 120.570 -0.034 0.000 2.276 160 I HA 0.049 4.219 4.170 -0.000 0.000 0.290 160 I C 1.098 177.209 176.117 -0.010 0.000 1.109 160 I CA 0.364 61.641 61.300 -0.037 0.000 1.229 160 I CB 0.616 38.561 38.000 -0.091 0.000 1.452 160 I HN 0.078 nan 8.210 nan 0.000 0.497 161 Q N 1.988 121.793 119.800 0.008 0.000 2.230 161 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 161 Q C 0.325 176.342 176.000 0.028 0.000 0.963 161 Q CA 0.825 56.639 55.803 0.018 0.000 0.866 161 Q CB 0.135 28.885 28.738 0.021 0.000 0.931 161 Q HN 0.584 nan 8.270 nan 0.000 0.452 162 D N -0.188 120.237 120.400 0.041 0.000 2.358 162 D HA 0.136 4.776 4.640 -0.000 0.000 0.258 162 D C 0.639 176.974 176.300 0.058 0.000 1.223 162 D CA 0.191 54.234 54.000 0.071 0.000 0.886 162 D CB 1.071 41.934 40.800 0.106 0.000 1.120 162 D HN 0.143 nan 8.370 nan 0.000 0.482 163 A N 3.121 125.975 122.820 0.057 0.000 1.908 163 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 163 A C 2.226 179.801 177.584 -0.014 0.000 1.181 163 A CA 1.644 53.689 52.037 0.013 0.000 0.627 163 A CB -0.474 18.530 19.000 0.006 0.000 0.818 163 A HN 0.584 nan 8.150 nan 0.000 0.445 164 S N -0.616 115.123 115.700 0.066 0.000 2.368 164 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 164 S C 2.034 176.663 174.600 0.048 0.000 1.029 164 S CA 1.726 59.953 58.200 0.044 0.000 0.988 164 S CB -0.503 62.525 63.200 -0.286 0.000 0.838 164 S HN 0.699 nan 8.310 nan 0.000 0.462 165 T N 2.328 116.941 114.554 0.099 0.000 2.777 165 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 165 T C 2.174 176.877 174.700 0.004 0.000 1.040 165 T CA 1.172 63.334 62.100 0.104 0.000 1.141 165 T CB -0.468 68.460 68.868 0.100 0.000 0.868 165 T HN 0.451 nan 8.240 nan 0.000 0.444 166 A N 1.262 124.066 122.820 -0.028 0.000 1.877 166 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 166 A C 2.226 179.792 177.584 -0.030 0.000 1.186 166 A CA 1.266 53.255 52.037 -0.079 0.000 0.620 166 A CB -0.838 18.158 19.000 -0.007 0.000 0.822 166 A HN 0.389 nan 8.150 nan 0.000 0.443 167 L N -0.235 120.953 121.223 -0.058 0.000 2.056 167 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 167 L C 2.500 179.352 176.870 -0.030 0.000 1.078 167 L CA 2.668 57.404 54.840 -0.173 0.000 0.749 167 L CB -1.039 40.661 42.059 -0.598 0.000 0.901 167 L HN 0.388 nan 8.230 nan 0.000 0.433 168 T N -0.221 114.396 114.554 0.105 0.000 2.720 168 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 168 T C 1.958 176.770 174.700 0.187 0.000 1.037 168 T CA 1.860 64.108 62.100 0.248 0.000 1.144 168 T CB -0.327 68.697 68.868 0.261 0.000 0.864 168 T HN 0.286 nan 8.240 nan 0.000 0.444 169 L N -0.457 120.788 121.223 0.037 0.000 2.046 169 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 169 L C 2.303 179.235 176.870 0.102 0.000 1.077 169 L CA 1.247 56.065 54.840 -0.037 0.000 0.747 169 L CB -0.581 41.215 42.059 -0.440 0.000 0.896 169 L HN 0.184 nan 8.230 nan 0.000 0.432 170 F N -1.096 118.869 119.950 0.025 0.000 2.171 170 F HA -0.225 4.302 4.527 0.000 0.000 0.300 170 F C 2.303 178.131 175.800 0.047 0.000 1.090 170 F CA 1.293 59.289 58.000 -0.006 0.000 1.293 170 F CB -0.640 38.230 39.000 -0.216 0.000 1.013 170 F HN -0.017 nan 8.300 nan 0.000 0.486 171 Y N -0.677 119.791 120.300 0.281 0.000 2.373 171 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 171 Y C 2.347 178.402 175.900 0.258 0.000 1.129 171 Y CA 0.458 58.688 58.100 0.216 0.000 1.226 171 Y CB -1.151 37.411 38.460 0.170 0.000 1.000 171 Y HN 0.005 nan 8.280 nan 0.000 0.549 172 A N -0.486 122.580 122.820 0.411 0.000 2.021 172 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 172 A C 2.132 179.897 177.584 0.301 0.000 1.163 172 A CA 1.000 53.253 52.037 0.360 0.000 0.676 172 A CB -0.516 18.662 19.000 0.297 0.000 0.818 172 A HN 0.444 nan 8.150 nan 0.000 0.453 173 E N 0.284 120.638 120.200 0.257 0.000 2.065 173 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 173 E C -0.581 176.024 176.600 0.008 0.000 1.016 173 E CA 1.881 58.309 56.400 0.046 0.000 0.818 173 E CB -0.564 29.166 29.700 0.049 0.000 0.749 173 E HN 0.507 nan 8.360 nan 0.000 0.453 174 P HA -0.174 nan 4.420 nan 0.000 0.218 174 P C 0.926 178.176 177.300 -0.083 0.000 1.149 174 P CA 1.431 64.500 63.100 -0.052 0.000 0.817 174 P CB -0.135 31.511 31.700 -0.090 0.000 0.785 175 H N -0.089 119.009 119.070 0.047 0.000 2.357 175 H HA 0.048 4.604 4.556 -0.000 0.000 0.301 175 H C 2.284 177.626 175.328 0.024 0.000 1.082 175 H CA 0.995 57.069 56.048 0.043 0.000 1.342 175 H CB -0.609 29.193 29.762 0.067 0.000 1.389 175 H HN 0.139 nan 8.280 nan 0.000 0.511 176 L N 0.612 121.916 121.223 0.135 0.000 2.083 176 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 176 L C 2.537 179.404 176.870 -0.004 0.000 1.083 176 L CA 1.209 56.080 54.840 0.050 0.000 0.752 176 L CB -0.220 41.838 42.059 -0.002 0.000 0.899 176 L HN 0.154 nan 8.230 nan 0.000 0.433 177 K N -0.297 120.081 120.400 -0.036 0.000 2.097 177 K HA -0.175 4.144 4.320 -0.000 0.000 0.205 177 K C 2.249 178.837 176.600 -0.020 0.000 1.050 177 K CA 0.989 57.248 56.287 -0.047 0.000 0.938 177 K CB -0.109 32.352 32.500 -0.064 0.000 0.718 177 K HN 0.168 nan 8.250 nan 0.000 0.442 178 R N 1.216 121.711 120.500 -0.010 0.000 2.081 178 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 178 R C 1.778 178.090 176.300 0.019 0.000 1.131 178 R CA 1.219 57.319 56.100 -0.000 0.000 0.960 178 R CB -0.143 30.155 30.300 -0.004 0.000 0.856 178 R HN 0.117 nan 8.270 nan 0.000 0.436 179 L N -0.070 121.176 121.223 0.038 0.000 2.599 179 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 179 L C 1.160 178.044 176.870 0.024 0.000 1.141 179 L CA 0.546 55.410 54.840 0.040 0.000 0.877 179 L CB 0.247 42.342 42.059 0.059 0.000 1.009 179 L HN 0.634 nan 8.230 nan 0.000 0.447 180 G N 0.119 108.926 108.800 0.012 0.000 2.143 180 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 180 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 180 G C 0.691 175.593 174.900 0.004 0.000 0.991 180 G CA 0.389 45.491 45.100 0.004 0.000 0.689 180 G HN 0.365 nan 8.290 nan 0.000 0.522 181 L N -1.550 119.677 121.223 0.007 0.000 2.529 181 L HA 0.551 4.891 4.340 -0.000 0.000 0.223 181 L C 1.105 177.971 176.870 -0.006 0.000 1.113 181 L CA 0.318 55.165 54.840 0.012 0.000 0.861 181 L CB 0.125 42.202 42.059 0.030 0.000 1.012 181 L HN 0.351 nan 8.230 nan 0.000 0.461 182 L N 0.000 121.201 121.223 -0.036 0.000 2.949 182 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 182 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 182 L CB 0.000 41.946 42.059 -0.189 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502