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 1z7s_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPTMNTPGS NQFLTSDDFQ SPCALPNFDV TPPIHIPGEV KNMMELAEID DATA SEQUENCE TLIPMNAVDG KVNTMEMYQI PLNDNLSKAP IFCLSLSPAS DKRLSHTMLG DATA SEQUENCE EILNYYTHWT GSIRFTFLFC GSMMATGKLL LSYSPPGAKP PTNRKDAMLG DATA SEQUENCE THIIWDLGLQ SSCSMVAPWI SNTVYRRCAR DDFTEGGFIT CFYQTRIVVP DATA SEQUENCE ASTPTSMFML GFVSACPDFS VRLLKDTPHI SQSKLIGRT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 L N 3.735 124.957 121.223 -0.002 0.000 2.530 2 L HA 0.298 4.637 4.340 -0.000 0.000 0.273 2 L C -1.593 175.276 176.870 -0.002 0.000 1.141 2 L CA -1.284 53.555 54.840 -0.002 0.000 0.905 2 L CB 0.698 42.754 42.059 -0.004 0.000 1.202 2 L HN 0.225 nan 8.230 nan 0.000 0.473 3 P HA 0.006 nan 4.420 nan 0.000 0.253 3 P C -0.747 176.553 177.300 -0.000 0.000 1.170 3 P CA 0.342 63.442 63.100 -0.000 0.000 0.806 3 P CB 0.259 31.959 31.700 0.000 0.000 0.775 4 T N 0.328 114.882 114.554 0.001 0.000 2.926 4 T HA 0.778 5.128 4.350 -0.000 0.000 0.289 4 T C -0.512 174.190 174.700 0.004 0.000 1.054 4 T CA -0.980 61.121 62.100 0.002 0.000 1.015 4 T CB 1.812 70.680 68.868 0.001 0.000 1.167 4 T HN 0.269 nan 8.240 nan 0.000 0.526 5 M N 2.553 122.156 119.600 0.005 0.000 2.182 5 M HA 0.319 4.799 4.480 -0.000 0.000 0.266 5 M C -1.508 174.798 176.300 0.010 0.000 0.989 5 M CA -0.592 54.712 55.300 0.007 0.000 1.003 5 M CB 1.663 34.267 32.600 0.007 0.000 1.812 5 M HN 0.659 nan 8.290 nan 0.000 0.472 6 N N 2.650 121.358 118.700 0.013 0.000 2.441 6 N HA 0.217 4.957 4.740 -0.000 0.000 0.251 6 N C -0.087 175.435 175.510 0.019 0.000 1.242 6 N CA 0.599 53.660 53.050 0.018 0.000 0.898 6 N CB 1.133 39.632 38.487 0.020 0.000 1.100 6 N HN 0.703 nan 8.380 nan 0.000 0.443 7 T N -1.770 112.799 114.554 0.025 0.000 2.926 7 T HA 0.558 4.908 4.350 -0.000 0.000 0.289 7 T C -2.735 171.984 174.700 0.031 0.000 1.054 7 T CA -1.983 60.132 62.100 0.025 0.000 1.015 7 T CB 1.461 70.344 68.868 0.026 0.000 1.167 7 T HN 0.087 nan 8.240 nan 0.000 0.526 8 P HA 0.272 nan 4.420 nan 0.000 0.267 8 P C 1.194 178.518 177.300 0.039 0.000 1.195 8 P CA 1.666 64.784 63.100 0.029 0.000 0.773 8 P CB -0.125 31.590 31.700 0.025 0.000 0.837 9 G N 0.833 109.656 108.800 0.039 0.000 2.267 9 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 9 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 9 G C 0.604 175.541 174.900 0.060 0.000 0.998 9 G CA 0.286 45.415 45.100 0.049 0.000 0.620 9 G HN 0.801 nan 8.290 nan 0.000 0.529 10 S N 1.058 116.791 115.700 0.055 0.000 2.544 10 S HA 0.359 4.829 4.470 -0.000 0.000 0.290 10 S C 1.503 176.135 174.600 0.054 0.000 1.276 10 S CA 1.128 59.363 58.200 0.058 0.000 1.075 10 S CB -0.064 63.163 63.200 0.044 0.000 0.849 10 S HN 0.765 nan 8.310 nan 0.000 0.494 11 N N 0.690 119.428 118.700 0.063 0.000 2.980 11 N HA -0.176 4.564 4.740 -0.000 0.000 0.219 11 N C 0.108 175.656 175.510 0.063 0.000 0.883 11 N CA 1.513 54.596 53.050 0.055 0.000 1.018 11 N CB -1.172 37.340 38.487 0.042 0.000 1.041 11 N HN 0.968 nan 8.380 nan 0.000 0.592 12 Q N 0.312 120.153 119.800 0.068 0.000 2.471 12 Q HA 0.339 4.679 4.340 -0.000 0.000 0.223 12 Q C -0.200 175.885 176.000 0.141 0.000 1.045 12 Q CA -0.112 55.741 55.803 0.082 0.000 0.956 12 Q CB 0.566 29.335 28.738 0.052 0.000 1.249 12 Q HN 0.404 nan 8.270 nan 0.000 0.549 13 F N 2.060 121.978 119.950 -0.053 0.000 2.532 13 F HA 0.353 4.879 4.527 -0.000 0.000 0.365 13 F C -1.681 174.066 175.800 -0.088 0.000 1.112 13 F CA -1.731 56.221 58.000 -0.079 0.000 1.082 13 F CB 1.170 40.137 39.000 -0.056 0.000 1.319 13 F HN 0.542 nan 8.300 nan 0.000 0.457 14 L N 7.228 128.562 121.223 0.185 0.000 2.255 14 L HA 0.282 4.622 4.340 -0.000 0.000 0.289 14 L C 1.269 178.142 176.870 0.004 0.000 1.046 14 L CA 0.123 54.938 54.840 -0.042 0.000 0.816 14 L CB 1.075 43.099 42.059 -0.057 0.000 1.197 14 L HN 0.703 nan 8.230 nan 0.000 0.427 15 T N -0.430 114.005 114.554 -0.198 0.000 3.052 15 T HA -0.111 4.238 4.350 -0.000 0.000 0.270 15 T C 1.083 175.795 174.700 0.021 0.000 1.147 15 T CA 1.185 63.263 62.100 -0.037 0.000 1.089 15 T CB -0.576 68.192 68.868 -0.167 0.000 0.875 15 T HN 0.737 nan 8.240 nan 0.000 0.541 16 S N 0.605 116.293 115.700 -0.019 0.000 2.602 16 S HA 0.226 4.696 4.470 -0.000 0.000 0.240 16 S C 0.055 174.636 174.600 -0.031 0.000 0.992 16 S CA -0.650 57.541 58.200 -0.014 0.000 0.971 16 S CB -0.310 62.879 63.200 -0.019 0.000 0.855 16 S HN 0.697 nan 8.310 nan 0.000 0.481 17 D N 1.149 121.497 120.400 -0.087 0.000 2.360 17 D HA 0.329 4.969 4.640 -0.000 0.000 0.242 17 D C -0.516 175.716 176.300 -0.114 0.000 1.184 17 D CA -0.235 53.619 54.000 -0.243 0.000 0.930 17 D CB 0.365 40.763 40.800 -0.671 0.000 1.161 17 D HN 0.089 nan 8.370 nan 0.000 0.447 18 D N 0.342 120.764 120.400 0.036 0.000 2.405 18 D HA 0.251 4.891 4.640 -0.000 0.000 0.264 18 D C -1.510 175.142 176.300 0.586 0.000 1.240 18 D CA -0.502 53.630 54.000 0.220 0.000 0.893 18 D CB -0.564 40.345 40.800 0.182 0.000 1.198 18 D HN 0.377 nan 8.370 nan 0.000 0.514 19 F N 0.007 119.962 119.950 0.008 0.000 2.639 19 F HA 0.448 4.975 4.527 -0.000 0.000 0.339 19 F C 0.798 176.593 175.800 -0.009 0.000 1.071 19 F CA -1.329 56.670 58.000 -0.001 0.000 0.994 19 F CB 1.665 40.663 39.000 -0.004 0.000 1.341 19 F HN -0.217 nan 8.300 nan 0.000 0.498 20 Q N 1.219 121.117 119.800 0.163 0.000 2.274 20 Q HA 0.319 4.659 4.340 -0.000 0.000 0.256 20 Q C -1.092 174.950 176.000 0.070 0.000 0.927 20 Q CA -0.584 55.264 55.803 0.075 0.000 0.939 20 Q CB 1.736 30.486 28.738 0.019 0.000 1.201 20 Q HN 0.533 nan 8.270 nan 0.000 0.426 21 S N 2.482 118.209 115.700 0.044 0.000 2.503 21 S HA 0.660 5.130 4.470 -0.000 0.000 0.301 21 S C -2.098 172.506 174.600 0.007 0.000 1.087 21 S CA -1.404 56.807 58.200 0.020 0.000 1.042 21 S CB 1.031 64.230 63.200 -0.001 0.000 1.043 21 S HN 0.475 nan 8.310 nan 0.000 0.489 22 P HA 0.205 nan 4.420 nan 0.000 0.269 22 P C -0.694 176.602 177.300 -0.007 0.000 1.215 22 P CA -0.361 62.738 63.100 -0.002 0.000 0.780 22 P CB 0.349 32.046 31.700 -0.005 0.000 0.898 23 C N 2.021 121.319 119.300 -0.002 0.000 2.325 23 C HA 0.514 4.974 4.460 -0.000 0.000 0.347 23 C C 1.826 176.808 174.990 -0.014 0.000 1.263 23 C CA 0.147 59.161 59.018 -0.006 0.000 1.806 23 C CB -0.811 26.934 27.740 0.009 0.000 2.405 23 C HN 0.739 nan 8.230 nan 0.000 0.537 24 A N 5.298 128.100 122.820 -0.030 0.000 2.067 24 A HA 0.135 4.454 4.320 -0.000 0.000 0.219 24 A C 0.893 178.451 177.584 -0.043 0.000 1.158 24 A CA 1.061 53.075 52.037 -0.038 0.000 0.661 24 A CB -0.168 18.801 19.000 -0.051 0.000 0.801 24 A HN 0.840 nan 8.150 nan 0.000 0.452 25 L N 0.934 122.126 121.223 -0.051 0.000 2.445 25 L HA 0.293 4.633 4.340 -0.000 0.000 0.252 25 L C -2.742 174.147 176.870 0.033 0.000 1.105 25 L CA -1.842 52.967 54.840 -0.051 0.000 0.943 25 L CB 1.303 43.246 42.059 -0.193 0.000 1.277 25 L HN 0.021 nan 8.230 nan 0.000 0.465 26 P HA 0.119 nan 4.420 nan 0.000 0.268 26 P C 0.030 177.387 177.300 0.095 0.000 1.205 26 P CA -0.005 63.131 63.100 0.059 0.000 0.771 26 P CB 0.370 32.091 31.700 0.035 0.000 0.858 27 N N -0.172 118.582 118.700 0.089 0.000 2.725 27 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 27 N C -0.468 175.116 175.510 0.122 0.000 1.103 27 N CA 0.549 53.647 53.050 0.080 0.000 0.707 27 N CB -1.682 36.836 38.487 0.051 0.000 1.043 27 N HN 0.365 nan 8.380 nan 0.000 0.553 28 F N 2.307 122.256 119.950 -0.002 0.000 2.502 28 F HA 0.146 4.673 4.527 -0.000 0.000 0.371 28 F C 0.874 176.673 175.800 -0.001 0.000 1.083 28 F CA -0.991 57.008 58.000 -0.002 0.000 1.174 28 F CB 0.330 39.329 39.000 -0.002 0.000 1.096 28 F HN -0.039 nan 8.300 nan 0.000 0.545 29 D N 5.849 125.927 120.400 -0.536 0.000 2.416 29 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 29 D C 0.009 175.905 176.300 -0.672 0.000 1.250 29 D CA -0.065 53.671 54.000 -0.439 0.000 0.967 29 D CB 0.359 40.976 40.800 -0.305 0.000 1.059 29 D HN 0.303 nan 8.370 nan 0.000 0.512 30 V N 3.018 122.692 119.914 -0.401 0.000 3.702 30 V HA -0.065 4.055 4.120 -0.000 0.000 0.300 30 V C 1.030 177.006 176.094 -0.197 0.000 1.142 30 V CA 0.266 62.423 62.300 -0.239 0.000 1.252 30 V CB 0.832 32.636 31.823 -0.032 0.000 1.086 30 V HN 0.553 nan 8.190 nan 0.000 0.496 31 T N 3.676 118.181 114.554 -0.083 0.000 2.771 31 T HA 0.314 4.663 4.350 -0.000 0.000 0.291 31 T C -2.287 172.393 174.700 -0.033 0.000 0.954 31 T CA -0.754 61.312 62.100 -0.057 0.000 1.045 31 T CB 0.965 69.827 68.868 -0.010 0.000 0.917 31 T HN 0.553 nan 8.240 nan 0.000 0.484 32 P HA 0.075 nan 4.420 nan 0.000 0.258 32 P C -2.135 175.161 177.300 -0.007 0.000 1.172 32 P CA -0.720 62.367 63.100 -0.022 0.000 0.762 32 P CB -0.200 31.486 31.700 -0.023 0.000 0.764 33 P HA 0.247 nan 4.420 nan 0.000 0.278 33 P C -0.683 176.629 177.300 0.019 0.000 1.238 33 P CA -0.158 62.949 63.100 0.011 0.000 0.794 33 P CB 0.912 32.621 31.700 0.015 0.000 0.955 34 I N -0.037 120.547 120.570 0.024 0.000 3.145 34 I HA 0.461 4.631 4.170 -0.000 0.000 0.313 34 I C -1.026 175.131 176.117 0.067 0.000 1.122 34 I CA -1.367 59.959 61.300 0.043 0.000 0.987 34 I CB 1.337 39.354 38.000 0.029 0.000 1.236 34 I HN 0.368 nan 8.210 nan 0.000 0.453 35 H N 3.440 122.507 119.070 -0.005 0.000 2.767 35 H HA 0.616 5.172 4.556 -0.000 0.000 0.316 35 H C -1.010 174.315 175.328 -0.005 0.000 1.059 35 H CA 0.132 56.177 56.048 -0.005 0.000 1.461 35 H CB 0.387 30.146 29.762 -0.006 0.000 1.475 35 H HN 0.525 nan 8.280 nan 0.000 0.531 36 I N 7.668 127.905 120.570 -0.554 0.000 2.433 36 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 36 I C -1.952 173.831 176.117 -0.557 0.000 1.001 36 I CA -2.232 58.823 61.300 -0.409 0.000 1.119 36 I CB 1.877 39.758 38.000 -0.198 0.000 1.289 36 I HN 0.588 nan 8.210 nan 0.000 0.438 37 P HA 0.063 nan 4.420 nan 0.000 0.269 37 P C 0.481 177.702 177.300 -0.131 0.000 1.217 37 P CA 0.281 63.268 63.100 -0.189 0.000 0.783 37 P CB 0.424 32.077 31.700 -0.079 0.000 0.898 38 G N 0.541 109.302 108.800 -0.065 0.000 2.395 38 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.300 38 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.300 38 G C 0.224 175.096 174.900 -0.047 0.000 0.998 38 G CA 0.282 45.357 45.100 -0.042 0.000 1.046 38 G HN 0.725 nan 8.290 nan 0.000 0.513 39 E N -1.226 118.947 120.200 -0.046 0.000 2.410 39 E HA 0.488 4.838 4.350 -0.000 0.000 0.255 39 E C 0.003 176.592 176.600 -0.018 0.000 1.194 39 E CA -0.376 56.003 56.400 -0.034 0.000 0.955 39 E CB 0.730 30.419 29.700 -0.018 0.000 0.988 39 E HN 0.226 nan 8.360 nan 0.000 0.461 40 V N 2.549 122.453 119.914 -0.016 0.000 2.841 40 V HA 0.219 4.339 4.120 -0.000 0.000 0.310 40 V C 0.309 176.398 176.094 -0.008 0.000 1.090 40 V CA -0.777 61.515 62.300 -0.013 0.000 0.930 40 V CB 1.888 33.700 31.823 -0.019 0.000 1.014 40 V HN 0.698 nan 8.190 nan 0.000 0.425 41 K N 1.747 122.144 120.400 -0.006 0.000 2.399 41 K HA 0.314 4.634 4.320 -0.000 0.000 0.196 41 K C 0.252 176.851 176.600 -0.002 0.000 1.117 41 K CA 0.245 56.531 56.287 -0.002 0.000 0.965 41 K CB 0.568 33.068 32.500 0.000 0.000 0.983 41 K HN 0.618 nan 8.250 nan 0.000 0.531 42 N N 0.467 119.164 118.700 -0.005 0.000 2.371 42 N HA 0.107 4.847 4.740 -0.000 0.000 0.280 42 N C 0.628 176.136 175.510 -0.003 0.000 1.084 42 N CA -0.084 52.964 53.050 -0.002 0.000 0.892 42 N CB 1.307 39.790 38.487 -0.006 0.000 1.653 42 N HN -0.306 nan 8.380 nan 0.000 0.480 43 M N 1.816 121.423 119.600 0.011 0.000 2.195 43 M HA -0.099 4.381 4.480 -0.000 0.000 0.260 43 M C 1.755 178.056 176.300 0.002 0.000 1.066 43 M CA 1.357 56.669 55.300 0.020 0.000 1.089 43 M CB -0.659 31.991 32.600 0.084 0.000 1.377 43 M HN 0.604 nan 8.290 nan 0.000 0.411 44 M N -0.290 119.306 119.600 -0.006 0.000 2.358 44 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 44 M C 1.824 178.099 176.300 -0.042 0.000 1.064 44 M CA 1.221 56.508 55.300 -0.021 0.000 1.093 44 M CB -1.082 31.521 32.600 0.004 0.000 1.401 44 M HN 0.367 nan 8.290 nan 0.000 0.440 45 E N 0.264 120.445 120.200 -0.032 0.000 2.051 45 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 45 E C 2.088 178.656 176.600 -0.052 0.000 0.991 45 E CA 1.086 57.463 56.400 -0.038 0.000 0.799 45 E CB -0.170 29.513 29.700 -0.027 0.000 0.748 45 E HN 0.468 nan 8.360 nan 0.000 0.449 46 L N 0.485 121.680 121.223 -0.047 0.000 2.083 46 L HA -0.126 4.213 4.340 -0.000 0.000 0.209 46 L C 2.537 179.359 176.870 -0.080 0.000 1.083 46 L CA 0.875 55.684 54.840 -0.051 0.000 0.752 46 L CB -0.510 41.529 42.059 -0.033 0.000 0.899 46 L HN 0.110 nan 8.230 nan 0.000 0.433 47 A N -0.272 122.486 122.820 -0.103 0.000 2.178 47 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 47 A C 2.070 179.517 177.584 -0.229 0.000 1.157 47 A CA 1.335 53.259 52.037 -0.188 0.000 0.689 47 A CB -0.364 18.486 19.000 -0.251 0.000 0.787 47 A HN 0.506 nan 8.150 nan 0.000 0.465 48 E N -0.653 119.451 120.200 -0.160 0.000 2.447 48 E HA 0.143 4.493 4.350 -0.000 0.000 0.195 48 E C -0.214 176.310 176.600 -0.127 0.000 1.028 48 E CA -0.231 56.080 56.400 -0.149 0.000 0.876 48 E CB 0.104 29.741 29.700 -0.104 0.000 0.885 48 E HN 0.648 nan 8.360 nan 0.000 0.500 49 I N 2.388 122.893 120.570 -0.109 0.000 2.588 49 I HA -0.012 4.158 4.170 -0.000 0.000 0.283 49 I C 0.281 176.342 176.117 -0.093 0.000 1.119 49 I CA -0.252 60.993 61.300 -0.093 0.000 1.419 49 I CB 0.355 38.314 38.000 -0.069 0.000 1.394 49 I HN -0.232 nan 8.210 nan 0.000 0.562 50 D N 5.322 125.660 120.400 -0.104 0.000 2.342 50 D HA 0.123 4.763 4.640 -0.000 0.000 0.260 50 D C -0.005 176.333 176.300 0.063 0.000 1.278 50 D CA 0.248 54.199 54.000 -0.082 0.000 0.910 50 D CB 0.587 41.233 40.800 -0.256 0.000 1.079 50 D HN 0.544 nan 8.370 nan 0.000 0.496 51 T N 0.225 114.842 114.554 0.106 0.000 2.952 51 T HA 0.486 4.836 4.350 -0.000 0.000 0.286 51 T C 0.043 174.790 174.700 0.078 0.000 1.024 51 T CA -1.116 61.043 62.100 0.099 0.000 1.029 51 T CB 1.454 70.318 68.868 -0.005 0.000 1.094 51 T HN 0.026 nan 8.240 nan 0.000 0.515 52 L N 1.257 122.356 121.223 -0.207 0.000 2.326 52 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 52 L C -0.332 176.331 176.870 -0.346 0.000 1.092 52 L CA -1.038 53.453 54.840 -0.582 0.000 0.810 52 L CB 0.258 41.776 42.059 -0.902 0.000 1.153 52 L HN 0.622 nan 8.230 nan 0.000 0.439 53 I N 6.012 126.432 120.570 -0.250 0.000 2.385 53 I HA 0.281 4.451 4.170 -0.000 0.000 0.294 53 I C -1.831 174.368 176.117 0.137 0.000 0.988 53 I CA -1.764 59.517 61.300 -0.033 0.000 1.265 53 I CB 1.410 39.365 38.000 -0.075 0.000 1.388 53 I HN 0.498 nan 8.210 nan 0.000 0.480 54 P HA 0.155 nan 4.420 nan 0.000 0.226 54 P C 1.077 178.370 177.300 -0.012 0.000 1.758 54 P CA -0.211 62.936 63.100 0.078 0.000 0.896 54 P CB 0.139 31.819 31.700 -0.033 0.000 1.784 55 M N 0.197 119.778 119.600 -0.031 0.000 2.124 55 M HA -0.231 4.249 4.480 -0.000 0.000 0.253 55 M C 0.920 177.197 176.300 -0.038 0.000 1.077 55 M CA 1.828 57.075 55.300 -0.089 0.000 1.085 55 M CB -1.245 31.245 32.600 -0.183 0.000 1.320 55 M HN 0.125 nan 8.290 nan 0.000 0.404 56 N N 0.469 119.153 118.700 -0.026 0.000 3.131 56 N HA 0.314 5.054 4.740 -0.000 0.000 0.312 56 N C -0.684 174.796 175.510 -0.049 0.000 1.433 56 N CA -0.019 53.025 53.050 -0.010 0.000 1.141 56 N CB 0.149 38.652 38.487 0.026 0.000 1.431 56 N HN 0.136 nan 8.380 nan 0.000 0.523 57 A N 1.114 123.900 122.820 -0.057 0.000 3.202 57 A HA 0.342 4.662 4.320 -0.000 0.000 0.258 57 A C -0.022 177.532 177.584 -0.049 0.000 1.572 57 A CA -0.449 51.539 52.037 -0.082 0.000 1.241 57 A CB -0.423 18.525 19.000 -0.086 0.000 1.127 57 A HN 0.237 nan 8.150 nan 0.000 0.648 58 V N 0.168 120.060 119.914 -0.036 0.000 2.997 58 V HA 0.149 4.269 4.120 -0.000 0.000 0.311 58 V C 0.563 176.639 176.094 -0.029 0.000 1.066 58 V CA -0.828 61.460 62.300 -0.020 0.000 1.039 58 V CB 1.317 33.138 31.823 -0.003 0.000 1.081 58 V HN 0.683 nan 8.190 nan 0.000 0.467 59 D N 1.236 121.624 120.400 -0.021 0.000 2.533 59 D HA 0.278 4.918 4.640 -0.000 0.000 0.236 59 D C 1.115 177.401 176.300 -0.024 0.000 1.137 59 D CA 1.767 55.753 54.000 -0.024 0.000 0.867 59 D CB 0.684 41.475 40.800 -0.016 0.000 1.170 59 D HN 0.942 nan 8.370 nan 0.000 0.474 60 G N 4.024 112.805 108.800 -0.032 0.000 2.225 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 60 G C 1.211 176.087 174.900 -0.041 0.000 0.988 60 G CA 0.562 45.644 45.100 -0.030 0.000 0.625 60 G HN 0.536 nan 8.290 nan 0.000 0.527 61 K N -0.112 120.258 120.400 -0.051 0.000 2.403 61 K HA 0.393 4.713 4.320 -0.000 0.000 0.199 61 K C 1.576 178.107 176.600 -0.115 0.000 1.199 61 K CA 0.634 56.877 56.287 -0.073 0.000 0.924 61 K CB -0.104 32.364 32.500 -0.053 0.000 1.137 61 K HN 0.400 nan 8.250 nan 0.000 0.510 62 V N 3.523 123.373 119.914 -0.106 0.000 3.549 62 V HA -0.140 3.980 4.120 -0.000 0.000 0.300 62 V C 0.830 176.829 176.094 -0.159 0.000 1.154 62 V CA 0.147 62.365 62.300 -0.136 0.000 1.268 62 V CB -0.239 31.522 31.823 -0.104 0.000 1.054 62 V HN 0.515 nan 8.190 nan 0.000 0.501 63 N N 0.286 118.873 118.700 -0.189 0.000 2.696 63 N HA -0.193 4.547 4.740 -0.000 0.000 0.254 63 N C 0.049 175.458 175.510 -0.169 0.000 0.988 63 N CA 1.503 54.443 53.050 -0.184 0.000 0.775 63 N CB -0.539 37.863 38.487 -0.141 0.000 0.933 63 N HN 0.937 nan 8.380 nan 0.000 0.539 64 T N -0.963 113.462 114.554 -0.214 0.000 2.932 64 T HA 0.265 4.615 4.350 -0.000 0.000 0.318 64 T C 1.331 175.886 174.700 -0.242 0.000 1.265 64 T CA -0.672 61.322 62.100 -0.176 0.000 1.036 64 T CB 1.043 69.836 68.868 -0.125 0.000 1.209 64 T HN -0.105 nan 8.240 nan 0.000 0.484 65 M N 1.858 121.362 119.600 -0.161 0.000 2.192 65 M HA -0.126 4.354 4.480 -0.000 0.000 0.256 65 M C 1.807 178.007 176.300 -0.166 0.000 1.076 65 M CA 1.730 56.962 55.300 -0.113 0.000 1.075 65 M CB -0.919 31.661 32.600 -0.033 0.000 1.368 65 M HN 0.691 nan 8.290 nan 0.000 0.406 66 E N 0.187 120.284 120.200 -0.171 0.000 2.267 66 E HA -0.196 4.153 4.350 -0.000 0.000 0.197 66 E C 1.863 178.356 176.600 -0.179 0.000 0.998 66 E CA 1.432 57.729 56.400 -0.171 0.000 0.830 66 E CB -0.879 28.753 29.700 -0.114 0.000 0.751 66 E HN 0.769 nan 8.360 nan 0.000 0.491 67 M N -1.755 117.686 119.600 -0.266 0.000 2.374 67 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 67 M C 1.502 177.667 176.300 -0.225 0.000 1.067 67 M CA 1.421 56.554 55.300 -0.278 0.000 1.103 67 M CB -0.471 31.884 32.600 -0.407 0.000 1.402 67 M HN -0.037 nan 8.290 nan 0.000 0.444 68 Y N 1.318 121.538 120.300 -0.133 0.000 2.544 68 Y HA 0.152 4.702 4.550 -0.000 0.000 0.286 68 Y C 0.542 176.341 175.900 -0.167 0.000 1.141 68 Y CA -0.343 57.659 58.100 -0.164 0.000 1.299 68 Y CB 0.181 38.529 38.460 -0.187 0.000 1.030 68 Y HN 0.394 nan 8.280 nan 0.000 0.543 69 Q N 1.531 121.300 119.800 -0.052 0.000 2.349 69 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 69 Q C -0.741 175.343 176.000 0.140 0.000 0.980 69 Q CA -0.200 55.528 55.803 -0.126 0.000 0.924 69 Q CB 1.266 29.617 28.738 -0.645 0.000 1.209 69 Q HN 0.300 nan 8.270 nan 0.000 0.445 70 I N 5.900 126.614 120.570 0.240 0.000 2.416 70 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 70 I C -1.859 174.489 176.117 0.385 0.000 1.051 70 I CA -2.186 59.279 61.300 0.274 0.000 1.375 70 I CB 0.742 38.872 38.000 0.217 0.000 1.407 70 I HN 0.308 nan 8.210 nan 0.000 0.516 71 P HA 0.222 nan 4.420 nan 0.000 0.271 71 P C -1.036 176.285 177.300 0.035 0.000 1.220 71 P CA 0.143 63.283 63.100 0.067 0.000 0.768 71 P CB 1.080 32.825 31.700 0.074 0.000 0.848 72 L N 3.514 124.688 121.223 -0.082 0.000 2.434 72 L HA 0.495 4.835 4.340 -0.000 0.000 0.260 72 L C 0.011 176.884 176.870 0.005 0.000 0.983 72 L CA -0.613 54.259 54.840 0.054 0.000 0.820 72 L CB 2.391 44.504 42.059 0.089 0.000 1.361 72 L HN 0.501 nan 8.230 nan 0.000 0.410 73 N N -1.727 117.042 118.700 0.116 0.000 3.039 73 N HA 0.223 4.963 4.740 -0.000 0.000 0.257 73 N C -0.171 175.375 175.510 0.060 0.000 1.497 73 N CA -0.769 52.301 53.050 0.035 0.000 0.861 73 N CB 0.707 39.173 38.487 -0.034 0.000 1.479 73 N HN 0.409 nan 8.380 nan 0.000 0.547 74 D N -0.549 119.858 120.400 0.012 0.000 2.117 74 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 74 D C -0.359 175.916 176.300 -0.041 0.000 0.987 74 D CA 1.056 55.059 54.000 0.005 0.000 0.829 74 D CB -0.308 40.489 40.800 -0.005 0.000 0.961 74 D HN 0.497 nan 8.370 nan 0.000 0.460 75 N N 0.525 119.176 118.700 -0.081 0.000 2.374 75 N HA 0.029 4.769 4.740 -0.000 0.000 0.241 75 N C 0.060 175.437 175.510 -0.222 0.000 1.262 75 N CA 0.096 53.073 53.050 -0.122 0.000 0.880 75 N CB 0.692 39.110 38.487 -0.114 0.000 1.105 75 N HN 0.260 nan 8.380 nan 0.000 0.438 76 L N -1.205 119.901 121.223 -0.195 0.000 2.276 76 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 76 L C 0.304 177.033 176.870 -0.235 0.000 1.024 76 L CA -0.661 54.027 54.840 -0.254 0.000 0.826 76 L CB 1.342 43.321 42.059 -0.133 0.000 1.211 76 L HN 0.440 nan 8.230 nan 0.000 0.422 77 S N 3.042 118.539 115.700 -0.339 0.000 2.759 77 S HA 0.604 5.074 4.470 -0.000 0.000 0.310 77 S C 0.138 174.683 174.600 -0.091 0.000 1.123 77 S CA -0.863 57.224 58.200 -0.189 0.000 0.959 77 S CB 2.044 65.134 63.200 -0.182 0.000 1.172 77 S HN 0.774 nan 8.310 nan 0.000 0.539 78 K N 0.214 120.615 120.400 0.002 0.000 2.564 78 K HA 0.442 4.762 4.320 -0.000 0.000 0.205 78 K C -0.147 176.591 176.600 0.230 0.000 1.053 78 K CA -0.274 56.073 56.287 0.101 0.000 1.072 78 K CB 1.037 33.557 32.500 0.033 0.000 0.822 78 K HN 0.645 nan 8.250 nan 0.000 0.497 79 A N 2.152 125.060 122.820 0.147 0.000 2.303 79 A HA 0.515 4.835 4.320 -0.000 0.000 0.317 79 A C -2.584 174.965 177.584 -0.059 0.000 1.149 79 A CA -1.731 50.367 52.037 0.102 0.000 0.822 79 A CB 0.293 19.301 19.000 0.013 0.000 1.131 79 A HN -0.076 nan 8.150 nan 0.000 0.493 80 P HA 0.069 nan 4.420 nan 0.000 0.262 80 P C 0.460 177.529 177.300 -0.385 0.000 1.182 80 P CA 0.276 62.894 63.100 -0.803 0.000 0.761 80 P CB 0.306 31.676 31.700 -0.550 0.000 0.795 81 I N 3.308 123.641 120.570 -0.396 0.000 2.928 81 I HA -0.019 4.151 4.170 -0.000 0.000 0.266 81 I C 0.659 176.807 176.117 0.052 0.000 1.234 81 I CA 1.024 62.275 61.300 -0.082 0.000 1.483 81 I CB -0.319 37.654 38.000 -0.044 0.000 1.097 81 I HN 0.373 nan 8.210 nan 0.000 0.455 82 F N -1.748 118.103 119.950 -0.165 0.000 2.878 82 F HA 0.537 5.064 4.527 -0.000 0.000 0.322 82 F C -1.743 173.986 175.800 -0.118 0.000 1.154 82 F CA -2.047 55.895 58.000 -0.097 0.000 0.896 82 F CB 0.648 39.628 39.000 -0.034 0.000 1.313 82 F HN -0.431 nan 8.300 nan 0.000 0.451 83 C N 2.566 122.053 119.300 0.312 0.000 2.642 83 C HA 0.784 5.244 4.460 -0.000 0.000 0.344 83 C C -1.042 174.119 174.990 0.286 0.000 1.110 83 C CA -0.733 58.395 59.018 0.183 0.000 1.298 83 C CB 1.051 28.811 27.740 0.033 0.000 1.827 83 C HN 0.956 nan 8.230 nan 0.000 0.467 84 L N 2.345 123.753 121.223 0.308 0.000 2.408 84 L HA 0.650 4.990 4.340 -0.000 0.000 0.268 84 L C -0.147 176.879 176.870 0.260 0.000 0.986 84 L CA 0.145 55.122 54.840 0.228 0.000 0.820 84 L CB 2.082 44.231 42.059 0.149 0.000 1.303 84 L HN 0.692 nan 8.230 nan 0.000 0.411 85 S N 3.118 118.965 115.700 0.244 0.000 2.480 85 S HA 0.343 4.813 4.470 -0.000 0.000 0.286 85 S C -0.341 174.404 174.600 0.241 0.000 1.180 85 S CA -0.619 57.769 58.200 0.313 0.000 1.075 85 S CB 0.901 64.273 63.200 0.287 0.000 0.996 85 S HN 0.452 nan 8.310 nan 0.000 0.487 86 L N 5.747 127.117 121.223 0.244 0.000 2.505 86 L HA 0.346 4.686 4.340 -0.000 0.000 0.279 86 L C -0.455 176.531 176.870 0.192 0.000 1.211 86 L CA 0.787 55.757 54.840 0.216 0.000 1.059 86 L CB -0.461 41.719 42.059 0.201 0.000 1.340 86 L HN 0.597 nan 8.230 nan 0.000 0.447 87 S N 5.171 120.953 115.700 0.138 0.000 2.488 87 S HA 0.253 4.723 4.470 -0.000 0.000 0.151 87 S C -1.810 172.782 174.600 -0.012 0.000 1.401 87 S CA -0.490 57.769 58.200 0.099 0.000 1.221 87 S CB 1.024 64.305 63.200 0.135 0.000 1.407 87 S HN 0.349 nan 8.310 nan 0.000 0.406 88 P HA -0.261 nan 4.420 nan 0.000 0.222 88 P C 1.197 178.405 177.300 -0.153 0.000 1.155 88 P CA 1.929 64.881 63.100 -0.246 0.000 0.890 88 P CB 0.247 31.585 31.700 -0.603 0.000 0.790 89 A N -2.656 120.082 122.820 -0.136 0.000 2.140 89 A HA 0.127 4.447 4.320 -0.000 0.000 0.209 89 A C 2.014 179.587 177.584 -0.019 0.000 1.181 89 A CA 0.779 52.767 52.037 -0.082 0.000 0.824 89 A CB -0.463 18.495 19.000 -0.070 0.000 0.879 89 A HN 0.105 nan 8.150 nan 0.000 0.480 90 S N 0.097 115.812 115.700 0.024 0.000 2.288 90 S HA -0.024 4.446 4.470 -0.000 0.000 0.198 90 S C 0.658 175.303 174.600 0.074 0.000 1.021 90 S CA 0.006 58.244 58.200 0.063 0.000 0.973 90 S CB -0.585 62.669 63.200 0.090 0.000 0.946 90 S HN 0.674 nan 8.310 nan 0.000 0.470 91 D N 1.929 122.379 120.400 0.083 0.000 3.450 91 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 91 D C 0.598 176.953 176.300 0.091 0.000 1.070 91 D CA 0.489 54.543 54.000 0.090 0.000 0.743 91 D CB 0.429 41.288 40.800 0.097 0.000 1.157 91 D HN 0.241 nan 8.370 nan 0.000 0.557 92 K N 3.451 123.906 120.400 0.092 0.000 2.113 92 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 92 K C 2.138 178.815 176.600 0.128 0.000 1.047 92 K CA 1.305 57.655 56.287 0.106 0.000 0.928 92 K CB 0.118 32.661 32.500 0.073 0.000 0.716 92 K HN 0.408 nan 8.250 nan 0.000 0.446 93 R N 0.384 120.939 120.500 0.093 0.000 2.062 93 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 93 R C 2.334 178.698 176.300 0.106 0.000 1.125 93 R CA 0.883 57.033 56.100 0.084 0.000 0.966 93 R CB -0.130 30.198 30.300 0.047 0.000 0.861 93 R HN 0.111 nan 8.270 nan 0.000 0.433 94 L N 0.472 121.749 121.223 0.091 0.000 2.072 94 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 94 L C 2.491 179.401 176.870 0.066 0.000 1.079 94 L CA 1.222 56.109 54.840 0.079 0.000 0.752 94 L CB -0.569 41.531 42.059 0.069 0.000 0.906 94 L HN 0.294 nan 8.230 nan 0.000 0.436 95 S N -1.146 114.588 115.700 0.056 0.000 2.444 95 S HA -0.283 4.187 4.470 -0.000 0.000 0.244 95 S C 1.666 176.261 174.600 -0.009 0.000 1.025 95 S CA 1.431 59.641 58.200 0.017 0.000 0.995 95 S CB -0.682 62.550 63.200 0.053 0.000 0.781 95 S HN 0.496 nan 8.310 nan 0.000 0.496 96 H N 1.699 120.858 119.070 0.149 0.000 2.551 96 H HA 0.217 4.773 4.556 -0.000 0.000 0.271 96 H C 0.759 176.146 175.328 0.098 0.000 0.984 96 H CA 0.878 57.003 56.048 0.128 0.000 1.164 96 H CB -0.006 29.777 29.762 0.036 0.000 1.437 96 H HN 0.672 nan 8.280 nan 0.000 0.550 97 T N -1.916 112.718 114.554 0.134 0.000 2.868 97 T HA 0.046 4.396 4.350 -0.000 0.000 0.292 97 T C 1.641 176.365 174.700 0.040 0.000 1.028 97 T CA -0.555 61.588 62.100 0.072 0.000 1.059 97 T CB 1.630 70.517 68.868 0.032 0.000 0.991 97 T HN -0.075 nan 8.240 nan 0.000 0.531 98 M N 1.375 120.986 119.600 0.017 0.000 2.089 98 M HA -0.081 4.399 4.480 -0.000 0.000 0.257 98 M C 1.778 178.064 176.300 -0.024 0.000 1.071 98 M CA 1.563 56.866 55.300 0.006 0.000 1.096 98 M CB -1.482 31.110 32.600 -0.013 0.000 1.330 98 M HN 0.742 nan 8.290 nan 0.000 0.403 99 L N 0.035 121.215 121.223 -0.071 0.000 1.990 99 L HA -0.049 4.291 4.340 -0.000 0.000 0.213 99 L C 2.204 179.014 176.870 -0.099 0.000 1.072 99 L CA 2.582 57.338 54.840 -0.140 0.000 0.755 99 L CB -1.707 40.225 42.059 -0.212 0.000 0.889 99 L HN 0.415 nan 8.230 nan 0.000 0.432 100 G N -1.086 107.672 108.800 -0.070 0.000 2.480 100 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 100 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 100 G C 1.381 176.243 174.900 -0.064 0.000 1.200 100 G CA 0.723 45.782 45.100 -0.067 0.000 0.782 100 G HN 0.479 nan 8.290 nan 0.000 0.554 101 E N 0.540 120.731 120.200 -0.015 0.000 2.147 101 E HA -0.165 4.184 4.350 -0.000 0.000 0.199 101 E C 2.563 179.210 176.600 0.077 0.000 1.005 101 E CA 0.945 57.349 56.400 0.006 0.000 0.810 101 E CB -0.290 29.474 29.700 0.106 0.000 0.736 101 E HN 0.584 nan 8.360 nan 0.000 0.460 102 I N 0.340 120.972 120.570 0.103 0.000 2.193 102 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 102 I C 2.511 178.773 176.117 0.242 0.000 1.084 102 I CA 0.639 62.056 61.300 0.194 0.000 1.365 102 I CB -0.370 37.698 38.000 0.114 0.000 1.064 102 I HN 0.027 nan 8.210 nan 0.000 0.410 103 L N 0.856 122.164 121.223 0.140 0.000 2.129 103 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 103 L C 2.079 179.027 176.870 0.131 0.000 1.087 103 L CA 1.342 56.291 54.840 0.182 0.000 0.757 103 L CB -0.752 41.331 42.059 0.040 0.000 0.896 103 L HN 0.336 nan 8.230 nan 0.000 0.434 104 N N -1.319 117.361 118.700 -0.032 0.000 2.609 104 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 104 N C 1.051 176.394 175.510 -0.279 0.000 1.157 104 N CA 0.868 53.789 53.050 -0.215 0.000 0.918 104 N CB 0.122 38.303 38.487 -0.510 0.000 0.978 104 N HN 0.410 nan 8.380 nan 0.000 0.448 105 Y N -1.183 119.027 120.300 -0.149 0.000 2.458 105 Y HA 0.186 4.736 4.550 -0.000 0.000 0.256 105 Y C -0.127 175.427 175.900 -0.578 0.000 1.159 105 Y CA -0.020 57.881 58.100 -0.331 0.000 1.261 105 Y CB 0.313 38.551 38.460 -0.370 0.000 1.119 105 Y HN -0.074 nan 8.280 nan 0.000 0.524 106 Y N -1.943 118.424 120.300 0.112 0.000 2.602 106 Y HA 0.271 4.821 4.550 -0.000 0.000 0.342 106 Y C 1.346 177.281 175.900 0.058 0.000 1.029 106 Y CA -0.782 57.363 58.100 0.075 0.000 1.080 106 Y CB 1.553 40.077 38.460 0.107 0.000 1.284 106 Y HN -0.286 nan 8.280 nan 0.000 0.485 107 T N -1.659 112.997 114.554 0.171 0.000 3.010 107 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 107 T C -0.100 174.813 174.700 0.356 0.000 1.047 107 T CA 0.706 62.882 62.100 0.127 0.000 1.140 107 T CB -0.144 68.673 68.868 -0.085 0.000 0.885 107 T HN 0.521 nan 8.240 nan 0.000 0.464 108 H N -0.286 118.914 119.070 0.217 0.000 2.670 108 H HA 0.562 5.118 4.556 -0.000 0.000 0.361 108 H C -0.951 174.601 175.328 0.375 0.000 1.169 108 H CA -1.523 54.664 56.048 0.232 0.000 1.198 108 H CB 1.831 31.604 29.762 0.018 0.000 1.700 108 H HN 0.330 nan 8.280 nan 0.000 0.542 109 W N 0.504 121.990 121.300 0.311 0.000 3.213 109 W HA 0.561 5.221 4.660 -0.000 0.000 0.318 109 W C -2.083 174.303 176.519 -0.222 0.000 1.248 109 W CA -0.881 56.499 57.345 0.059 0.000 1.187 109 W CB 1.254 30.780 29.460 0.110 0.000 1.403 109 W HN 0.522 nan 8.180 nan 0.000 0.556 110 T N 1.269 115.283 114.554 -0.900 0.000 2.868 110 T HA 0.807 5.157 4.350 -0.000 0.000 0.306 110 T C -0.139 173.623 174.700 -1.563 0.000 1.224 110 T CA 0.327 61.343 62.100 -1.807 0.000 1.012 110 T CB 1.893 69.628 68.868 -1.889 0.000 1.221 110 T HN 1.447 nan 8.240 nan 0.000 0.499 111 G N 0.812 108.797 108.800 -1.357 0.000 2.354 111 G HA2 0.308 4.267 3.960 -0.000 0.000 0.582 111 G HA3 0.308 4.267 3.960 -0.000 0.000 0.582 111 G C -1.184 173.869 174.900 0.256 0.000 1.316 111 G CA -0.880 43.941 45.100 -0.465 0.000 0.995 111 G HN 0.805 nan 8.290 nan 0.000 0.573 112 S N -0.654 115.235 115.700 0.315 0.000 2.525 112 S HA 0.744 5.214 4.470 -0.000 0.000 0.290 112 S C -0.123 174.638 174.600 0.267 0.000 1.152 112 S CA -0.401 57.981 58.200 0.303 0.000 1.072 112 S CB 1.453 64.763 63.200 0.183 0.000 1.027 112 S HN 0.625 nan 8.310 nan 0.000 0.500 113 I N 2.317 122.943 120.570 0.094 0.000 2.392 113 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 113 I C 0.425 176.306 176.117 -0.393 0.000 0.985 113 I CA -0.270 60.911 61.300 -0.198 0.000 1.221 113 I CB 1.175 38.934 38.000 -0.403 0.000 1.366 113 I HN 0.444 nan 8.210 nan 0.000 0.467 114 R N 6.239 126.494 120.500 -0.409 0.000 2.215 114 R HA 0.442 4.782 4.340 -0.000 0.000 0.336 114 R C -1.534 174.545 176.300 -0.369 0.000 0.996 114 R CA -0.404 55.517 56.100 -0.297 0.000 0.847 114 R CB 0.425 30.626 30.300 -0.165 0.000 1.127 114 R HN 0.439 nan 8.270 nan 0.000 0.465 115 F N 2.973 122.919 119.950 -0.006 0.000 2.371 115 F HA 0.266 4.793 4.527 -0.000 0.000 0.363 115 F C 0.233 175.939 175.800 -0.157 0.000 1.122 115 F CA -0.458 57.490 58.000 -0.086 0.000 1.129 115 F CB 1.982 41.049 39.000 0.111 0.000 1.173 115 F HN 0.306 nan 8.300 nan 0.000 0.489 116 T N 4.204 118.666 114.554 -0.154 0.000 2.792 116 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 116 T C -0.816 173.719 174.700 -0.274 0.000 0.990 116 T CA -0.564 61.446 62.100 -0.151 0.000 0.960 116 T CB 0.780 69.563 68.868 -0.142 0.000 0.939 116 T HN 0.122 nan 8.240 nan 0.000 0.439 117 F N 2.352 122.345 119.950 0.071 0.000 2.495 117 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 117 F C -0.276 175.638 175.800 0.191 0.000 1.103 117 F CA -1.402 56.723 58.000 0.209 0.000 0.949 117 F CB 1.531 40.745 39.000 0.357 0.000 1.142 117 F HN 0.308 nan 8.300 nan 0.000 0.457 118 L N 5.037 126.606 121.223 0.577 0.000 2.318 118 L HA 0.484 4.823 4.340 -0.000 0.000 0.277 118 L C -1.175 176.064 176.870 0.614 0.000 1.008 118 L CA -0.655 54.497 54.840 0.520 0.000 0.846 118 L CB 0.378 42.689 42.059 0.420 0.000 1.220 118 L HN 0.495 nan 8.230 nan 0.000 0.423 119 F N 5.588 125.894 119.950 0.594 0.000 2.502 119 F HA 0.255 4.781 4.527 -0.000 0.000 0.371 119 F C 0.615 176.566 175.800 0.252 0.000 1.083 119 F CA -0.048 58.171 58.000 0.365 0.000 1.174 119 F CB 0.555 39.679 39.000 0.207 0.000 1.096 119 F HN 0.604 nan 8.300 nan 0.000 0.545 120 C N 6.082 125.189 119.300 -0.322 0.000 2.688 120 C HA 0.350 4.810 4.460 -0.000 0.000 0.297 120 C C 1.607 176.300 174.990 -0.495 0.000 1.308 120 C CA -0.186 58.678 59.018 -0.257 0.000 1.726 120 C CB -1.654 26.064 27.740 -0.037 0.000 1.982 120 C HN 1.061 nan 8.230 nan 0.000 0.604 121 G N 1.471 109.460 108.800 -1.352 0.000 2.527 121 G HA2 0.337 4.296 3.960 -0.000 0.000 0.279 121 G HA3 0.337 4.296 3.960 -0.000 0.000 0.279 121 G C 0.288 175.095 174.900 -0.155 0.000 1.374 121 G CA 0.134 44.774 45.100 -0.767 0.000 1.053 121 G HN 0.584 nan 8.290 nan 0.000 0.539 122 S N -0.633 115.091 115.700 0.041 0.000 2.601 122 S HA 0.208 4.678 4.470 -0.000 0.000 0.271 122 S C 1.519 176.223 174.600 0.174 0.000 1.305 122 S CA -0.393 57.861 58.200 0.091 0.000 1.022 122 S CB 1.425 64.670 63.200 0.074 0.000 0.940 122 S HN 0.551 nan 8.310 nan 0.000 0.525 123 M N 0.934 120.614 119.600 0.135 0.000 2.106 123 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 123 M C 1.584 177.959 176.300 0.124 0.000 1.068 123 M CA 2.008 57.392 55.300 0.139 0.000 1.100 123 M CB -1.163 31.494 32.600 0.095 0.000 1.351 123 M HN 0.854 nan 8.290 nan 0.000 0.404 124 M N 0.580 120.240 119.600 0.100 0.000 2.549 124 M HA 0.092 4.572 4.480 -0.000 0.000 0.260 124 M C 0.525 176.872 176.300 0.079 0.000 1.076 124 M CA 0.524 55.869 55.300 0.076 0.000 1.090 124 M CB -0.743 31.892 32.600 0.059 0.000 1.418 124 M HN 0.251 nan 8.290 nan 0.000 0.486 125 A N -0.116 122.781 122.820 0.129 0.000 2.320 125 A HA 0.516 4.835 4.320 -0.000 0.000 0.287 125 A C 0.591 178.184 177.584 0.015 0.000 1.181 125 A CA -0.163 51.948 52.037 0.123 0.000 0.831 125 A CB -0.144 19.017 19.000 0.269 0.000 1.102 125 A HN 0.503 nan 8.150 nan 0.000 0.513 126 T N -0.087 114.438 114.554 -0.048 0.000 2.876 126 T HA 0.889 5.239 4.350 -0.000 0.000 0.277 126 T C 0.257 174.828 174.700 -0.214 0.000 0.997 126 T CA -0.175 61.842 62.100 -0.138 0.000 0.966 126 T CB 1.564 70.387 68.868 -0.076 0.000 1.312 126 T HN 2.392 nan 8.240 nan 0.000 0.598 127 G N 0.015 108.672 108.800 -0.237 0.000 2.312 127 G HA2 0.372 4.332 3.960 -0.000 0.000 0.347 127 G HA3 0.372 4.332 3.960 -0.000 0.000 0.347 127 G C -1.939 172.764 174.900 -0.328 0.000 1.564 127 G CA -1.110 43.838 45.100 -0.253 0.000 0.981 127 G HN 0.756 nan 8.290 nan 0.000 0.678 128 K N 1.466 121.716 120.400 -0.250 0.000 2.604 128 K HA 0.517 4.837 4.320 -0.000 0.000 0.247 128 K C 0.337 176.790 176.600 -0.244 0.000 0.956 128 K CA -0.669 55.477 56.287 -0.234 0.000 0.896 128 K CB 1.797 34.240 32.500 -0.095 0.000 1.131 128 K HN 0.418 nan 8.250 nan 0.000 0.440 129 L N 2.504 123.514 121.223 -0.356 0.000 2.472 129 L HA 0.583 4.923 4.340 -0.000 0.000 0.256 129 L C -0.107 176.737 176.870 -0.043 0.000 1.111 129 L CA -1.205 53.462 54.840 -0.288 0.000 0.800 129 L CB 0.463 42.278 42.059 -0.407 0.000 1.286 129 L HN 0.514 nan 8.230 nan 0.000 0.479 130 L N 1.482 122.709 121.223 0.008 0.000 2.504 130 L HA 0.452 4.792 4.340 -0.000 0.000 0.265 130 L C -1.305 175.628 176.870 0.106 0.000 0.975 130 L CA -0.269 54.639 54.840 0.113 0.000 0.864 130 L CB 1.370 43.497 42.059 0.113 0.000 1.212 130 L HN 0.426 nan 8.230 nan 0.000 0.416 131 L N 3.973 125.287 121.223 0.151 0.000 2.334 131 L HA 0.698 5.038 4.340 -0.000 0.000 0.277 131 L C 0.117 177.120 176.870 0.221 0.000 1.075 131 L CA -0.189 54.726 54.840 0.125 0.000 0.804 131 L CB 1.822 43.990 42.059 0.182 0.000 1.174 131 L HN 0.725 nan 8.230 nan 0.000 0.438 132 S N 2.097 117.923 115.700 0.210 0.000 2.533 132 S HA 0.425 4.895 4.470 -0.000 0.000 0.271 132 S C -1.437 173.366 174.600 0.339 0.000 1.143 132 S CA -0.785 57.583 58.200 0.280 0.000 0.891 132 S CB 1.196 64.531 63.200 0.224 0.000 1.105 132 S HN 0.546 nan 8.310 nan 0.000 0.468 133 Y N 2.297 122.729 120.300 0.220 0.000 2.328 133 Y HA 0.652 5.202 4.550 -0.000 0.000 0.333 133 Y C -0.965 175.028 175.900 0.154 0.000 0.958 133 Y CA -0.506 57.719 58.100 0.209 0.000 1.167 133 Y CB 1.528 40.134 38.460 0.242 0.000 1.151 133 Y HN 0.782 nan 8.280 nan 0.000 0.470 134 S N 9.252 124.887 115.700 -0.109 0.000 2.498 134 S HA 0.344 4.814 4.470 -0.000 0.000 0.324 134 S C -2.739 171.545 174.600 -0.526 0.000 1.071 134 S CA -1.426 56.616 58.200 -0.264 0.000 1.113 134 S CB 1.043 64.275 63.200 0.054 0.000 0.976 134 S HN 0.538 nan 8.310 nan 0.000 0.462 135 P HA 0.145 nan 4.420 nan 0.000 0.267 135 P C -2.315 174.781 177.300 -0.340 0.000 1.200 135 P CA -1.084 61.706 63.100 -0.517 0.000 0.772 135 P CB -0.638 30.818 31.700 -0.405 0.000 0.855 136 P HA -0.066 nan 4.420 nan 0.000 0.271 136 P C 0.889 178.124 177.300 -0.108 0.000 1.228 136 P CA 0.941 63.871 63.100 -0.284 0.000 0.797 136 P CB -0.050 31.527 31.700 -0.205 0.000 0.914 137 G N -1.375 107.422 108.800 -0.005 0.000 2.352 137 G HA2 0.071 4.030 3.960 -0.000 0.000 0.204 137 G HA3 0.071 4.030 3.960 -0.000 0.000 0.204 137 G C 0.055 174.999 174.900 0.074 0.000 1.004 137 G CA 0.326 45.445 45.100 0.032 0.000 0.648 137 G HN 0.918 nan 8.290 nan 0.000 0.491 138 A N -0.189 122.704 122.820 0.122 0.000 2.483 138 A HA 0.784 5.104 4.320 -0.000 0.000 0.286 138 A C 0.095 177.787 177.584 0.181 0.000 1.207 138 A CA 0.002 52.113 52.037 0.123 0.000 0.764 138 A CB 1.029 20.077 19.000 0.080 0.000 1.341 138 A HN 0.486 nan 8.150 nan 0.000 0.428 139 K N 1.753 122.215 120.400 0.103 0.000 2.473 139 K HA 0.047 4.367 4.320 -0.000 0.000 0.277 139 K C -2.097 174.534 176.600 0.052 0.000 1.052 139 K CA -0.696 55.626 56.287 0.058 0.000 1.114 139 K CB 0.008 32.523 32.500 0.025 0.000 0.869 139 K HN 0.454 nan 8.250 nan 0.000 0.481 140 P HA 0.049 nan 4.420 nan 0.000 0.264 140 P C -2.574 174.642 177.300 -0.139 0.000 1.193 140 P CA -1.156 61.708 63.100 -0.393 0.000 0.763 140 P CB -0.151 31.010 31.700 -0.897 0.000 0.810 141 P HA -0.037 nan 4.420 nan 0.000 0.258 141 P C 0.957 178.314 177.300 0.095 0.000 1.214 141 P CA 0.329 63.474 63.100 0.074 0.000 0.872 141 P CB 0.049 31.844 31.700 0.159 0.000 0.890 142 T N 0.886 115.487 114.554 0.079 0.000 3.010 142 T HA -0.011 4.338 4.350 -0.000 0.000 0.252 142 T C 0.754 175.625 174.700 0.285 0.000 1.047 142 T CA 0.238 62.408 62.100 0.116 0.000 1.140 142 T CB -0.394 68.497 68.868 0.038 0.000 0.885 142 T HN 0.478 nan 8.240 nan 0.000 0.464 143 N N -0.215 118.561 118.700 0.126 0.000 2.471 143 N HA 0.412 5.152 4.740 -0.000 0.000 0.288 143 N C 0.763 175.864 175.510 -0.682 0.000 1.220 143 N CA -1.212 51.787 53.050 -0.084 0.000 0.893 143 N CB 1.434 39.855 38.487 -0.111 0.000 1.256 143 N HN -0.064 nan 8.380 nan 0.000 0.534 144 R N -0.282 119.444 120.500 -1.290 0.000 2.066 144 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 144 R C 1.276 177.219 176.300 -0.594 0.000 1.131 144 R CA 0.971 56.241 56.100 -1.384 0.000 0.955 144 R CB -0.116 29.566 30.300 -1.030 0.000 0.851 144 R HN 0.541 nan 8.270 nan 0.000 0.432 145 K N 0.479 120.648 120.400 -0.384 0.000 2.589 145 K HA -0.145 4.175 4.320 -0.000 0.000 0.195 145 K C 0.185 176.675 176.600 -0.183 0.000 1.040 145 K CA 1.177 57.325 56.287 -0.233 0.000 0.950 145 K CB 0.118 32.522 32.500 -0.161 0.000 0.781 145 K HN 0.243 nan 8.250 nan 0.000 0.486 146 D N -1.263 119.019 120.400 -0.197 0.000 2.514 146 D HA 0.100 4.740 4.640 -0.000 0.000 0.249 146 D C 1.486 177.736 176.300 -0.082 0.000 1.036 146 D CA 0.655 54.592 54.000 -0.105 0.000 0.911 146 D CB 0.143 40.907 40.800 -0.059 0.000 1.145 146 D HN 0.096 nan 8.370 nan 0.000 0.495 147 A N 1.616 124.367 122.820 -0.115 0.000 1.929 147 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 147 A C 2.043 179.543 177.584 -0.140 0.000 1.176 147 A CA 1.054 53.074 52.037 -0.028 0.000 0.628 147 A CB -0.561 18.498 19.000 0.098 0.000 0.816 147 A HN 0.180 nan 8.150 nan 0.000 0.444 148 M N -0.007 119.414 119.600 -0.299 0.000 2.358 148 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 148 M C 1.113 177.227 176.300 -0.309 0.000 1.064 148 M CA 1.573 56.540 55.300 -0.555 0.000 1.093 148 M CB -0.808 31.526 32.600 -0.443 0.000 1.401 148 M HN 0.396 nan 8.290 nan 0.000 0.440 149 L N 0.070 121.219 121.223 -0.123 0.000 2.599 149 L HA 0.133 4.473 4.340 -0.000 0.000 0.230 149 L C 1.331 178.220 176.870 0.031 0.000 1.141 149 L CA 0.019 54.844 54.840 -0.024 0.000 0.877 149 L CB -0.701 41.340 42.059 -0.028 0.000 1.009 149 L HN 0.376 nan 8.230 nan 0.000 0.447 150 G N -1.108 107.727 108.800 0.059 0.000 3.107 150 G HA2 0.276 4.236 3.960 -0.000 0.000 0.232 150 G HA3 0.276 4.236 3.960 -0.000 0.000 0.232 150 G C -0.651 174.359 174.900 0.184 0.000 1.339 150 G CA -0.290 44.851 45.100 0.068 0.000 1.033 150 G HN -0.149 nan 8.290 nan 0.000 0.567 151 T N 0.804 115.417 114.554 0.099 0.000 2.817 151 T HA 0.451 4.800 4.350 -0.000 0.000 0.295 151 T C -0.156 174.708 174.700 0.273 0.000 0.958 151 T CA 0.728 62.916 62.100 0.147 0.000 1.157 151 T CB -0.363 68.581 68.868 0.127 0.000 0.898 151 T HN 0.770 nan 8.240 nan 0.000 0.536 152 H N 0.819 119.955 119.070 0.110 0.000 2.960 152 H HA 0.782 5.338 4.556 -0.000 0.000 0.323 152 H C -1.301 174.099 175.328 0.121 0.000 1.326 152 H CA -1.343 54.781 56.048 0.127 0.000 1.124 152 H CB 1.305 31.126 29.762 0.099 0.000 1.853 152 H HN 0.531 nan 8.280 nan 0.000 0.536 153 I N 1.522 122.218 120.570 0.210 0.000 2.644 153 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 153 I C -1.642 174.610 176.117 0.226 0.000 1.180 153 I CA -1.191 60.190 61.300 0.134 0.000 1.040 153 I CB 1.516 39.595 38.000 0.132 0.000 1.255 153 I HN 0.588 nan 8.210 nan 0.000 0.422 154 I N 8.320 129.008 120.570 0.196 0.000 2.281 154 I HA 0.140 4.310 4.170 -0.000 0.000 0.293 154 I C -0.643 175.615 176.117 0.235 0.000 1.085 154 I CA -0.001 61.418 61.300 0.198 0.000 1.257 154 I CB 0.224 38.314 38.000 0.150 0.000 1.430 154 I HN 0.452 nan 8.210 nan 0.000 0.489 155 W N 7.881 129.198 121.300 0.029 0.000 2.345 155 W HA 0.293 4.953 4.660 -0.000 0.000 0.308 155 W C -0.265 176.239 176.519 -0.025 0.000 1.273 155 W CA -0.837 56.517 57.345 0.014 0.000 1.243 155 W CB 0.414 29.888 29.460 0.023 0.000 1.260 155 W HN 0.461 nan 8.180 nan 0.000 0.509 156 D N 6.301 126.937 120.400 0.393 0.000 2.329 156 D HA 0.210 4.849 4.640 -0.000 0.000 0.232 156 D C -0.214 176.107 176.300 0.035 0.000 1.088 156 D CA -0.331 53.709 54.000 0.066 0.000 0.835 156 D CB 0.724 41.573 40.800 0.083 0.000 1.078 156 D HN 0.417 nan 8.370 nan 0.000 0.495 157 L N 3.383 124.388 121.223 -0.364 0.000 2.499 157 L HA 0.470 4.810 4.340 -0.000 0.000 0.273 157 L C 1.290 178.105 176.870 -0.092 0.000 1.195 157 L CA 0.158 54.790 54.840 -0.345 0.000 0.882 157 L CB 0.429 41.997 42.059 -0.819 0.000 1.133 157 L HN 0.536 nan 8.230 nan 0.000 0.483 158 G N 1.600 110.438 108.800 0.063 0.000 2.570 158 G HA2 0.258 4.218 3.960 -0.000 0.000 0.310 158 G HA3 0.258 4.218 3.960 -0.000 0.000 0.310 158 G C -0.107 174.864 174.900 0.119 0.000 1.266 158 G CA -0.756 44.387 45.100 0.071 0.000 0.825 158 G HN 0.407 nan 8.290 nan 0.000 0.483 159 L N -0.486 120.795 121.223 0.096 0.000 2.081 159 L HA 0.034 4.374 4.340 -0.000 0.000 0.212 159 L C 1.463 178.402 176.870 0.114 0.000 1.080 159 L CA 1.533 56.431 54.840 0.097 0.000 0.754 159 L CB -0.177 41.925 42.059 0.070 0.000 0.893 159 L HN 0.418 nan 8.230 nan 0.000 0.433 160 Q N -0.921 118.950 119.800 0.119 0.000 2.381 160 Q HA 0.054 4.394 4.340 -0.000 0.000 0.243 160 Q C 1.475 177.587 176.000 0.187 0.000 1.154 160 Q CA 0.697 56.568 55.803 0.114 0.000 0.899 160 Q CB 0.738 29.526 28.738 0.083 0.000 1.396 160 Q HN 0.475 nan 8.270 nan 0.000 0.485 161 S N 0.763 116.577 115.700 0.191 0.000 2.359 161 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 161 S C 0.826 175.623 174.600 0.329 0.000 1.038 161 S CA 1.062 59.437 58.200 0.292 0.000 1.051 161 S CB -0.127 63.210 63.200 0.229 0.000 0.944 161 S HN 0.448 nan 8.310 nan 0.000 0.433 162 S N 0.370 116.143 115.700 0.122 0.000 2.632 162 S HA 0.575 5.045 4.470 -0.000 0.000 0.267 162 S C -0.196 174.205 174.600 -0.331 0.000 1.276 162 S CA -0.347 57.822 58.200 -0.051 0.000 0.998 162 S CB 1.159 64.315 63.200 -0.074 0.000 0.953 162 S HN 0.828 nan 8.310 nan 0.000 0.547 163 C N 1.713 120.649 119.300 -0.606 0.000 2.931 163 C HA 0.627 5.087 4.460 -0.000 0.000 0.370 163 C C -0.503 174.281 174.990 -0.345 0.000 1.071 163 C CA -0.468 58.132 59.018 -0.696 0.000 1.266 163 C CB 0.388 27.177 27.740 -1.585 0.000 1.691 163 C HN 0.834 nan 8.230 nan 0.000 0.511 164 S N 5.614 121.223 115.700 -0.152 0.000 2.608 164 S HA 0.787 5.257 4.470 -0.000 0.000 0.291 164 S C -0.580 174.077 174.600 0.096 0.000 1.146 164 S CA -0.513 57.688 58.200 0.003 0.000 1.043 164 S CB 1.594 64.777 63.200 -0.027 0.000 1.037 164 S HN 0.889 nan 8.310 nan 0.000 0.520 165 M N 3.557 123.293 119.600 0.228 0.000 2.204 165 M HA 0.453 4.933 4.480 -0.000 0.000 0.293 165 M C -1.997 174.470 176.300 0.279 0.000 0.994 165 M CA -0.587 54.879 55.300 0.277 0.000 0.925 165 M CB 1.206 34.047 32.600 0.402 0.000 1.577 165 M HN 0.415 nan 8.290 nan 0.000 0.439 166 V N 3.929 123.962 119.914 0.197 0.000 2.617 166 V HA 0.645 4.765 4.120 -0.000 0.000 0.298 166 V C 0.435 176.648 176.094 0.199 0.000 1.048 166 V CA -0.659 61.728 62.300 0.144 0.000 0.964 166 V CB 1.520 33.398 31.823 0.092 0.000 1.004 166 V HN 0.911 nan 8.190 nan 0.000 0.466 167 A N 6.045 128.920 122.820 0.093 0.000 2.736 167 A HA 0.639 4.959 4.320 -0.000 0.000 0.335 167 A C -2.498 175.149 177.584 0.104 0.000 1.446 167 A CA -1.580 50.451 52.037 -0.010 0.000 1.028 167 A CB -0.255 18.528 19.000 -0.361 0.000 1.154 167 A HN 0.653 nan 8.150 nan 0.000 0.507 168 P HA -0.115 nan 4.420 nan 0.000 0.260 168 P C 0.139 177.598 177.300 0.266 0.000 1.185 168 P CA 0.103 63.344 63.100 0.236 0.000 0.763 168 P CB 0.284 32.111 31.700 0.211 0.000 0.776 169 W N 7.204 128.540 121.300 0.061 0.000 2.812 169 W HA 0.068 4.728 4.660 -0.000 0.000 0.366 169 W C -1.535 174.987 176.519 0.004 0.000 1.373 169 W CA 0.373 57.719 57.345 0.003 0.000 1.374 169 W CB -0.284 29.114 29.460 -0.103 0.000 1.500 169 W HN 0.314 nan 8.180 nan 0.000 0.568 170 I N 6.877 127.204 120.570 -0.405 0.000 2.411 170 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 170 I C 0.007 175.716 176.117 -0.679 0.000 1.012 170 I CA -0.245 60.817 61.300 -0.397 0.000 1.119 170 I CB 1.586 39.510 38.000 -0.128 0.000 1.261 170 I HN 0.261 nan 8.210 nan 0.000 0.448 171 S N 4.336 119.544 115.700 -0.820 0.000 2.596 171 S HA 0.376 4.846 4.470 -0.000 0.000 0.270 171 S C 0.219 174.573 174.600 -0.411 0.000 1.155 171 S CA -0.712 57.034 58.200 -0.756 0.000 0.827 171 S CB 1.662 64.065 63.200 -1.329 0.000 1.130 171 S HN 0.685 nan 8.310 nan 0.000 0.467 172 N N 1.043 119.547 118.700 -0.326 0.000 2.349 172 N HA 0.035 4.775 4.740 -0.000 0.000 0.180 172 N C 0.816 176.227 175.510 -0.164 0.000 1.024 172 N CA 1.356 54.288 53.050 -0.197 0.000 0.869 172 N CB -1.494 36.895 38.487 -0.164 0.000 1.022 172 N HN 0.755 nan 8.380 nan 0.000 0.433 173 T N -1.782 112.626 114.554 -0.243 0.000 2.882 173 T HA 0.270 4.620 4.350 -0.000 0.000 0.287 173 T C 1.207 175.901 174.700 -0.011 0.000 1.014 173 T CA -0.506 61.504 62.100 -0.149 0.000 1.049 173 T CB 1.825 70.542 68.868 -0.251 0.000 1.001 173 T HN -0.030 nan 8.240 nan 0.000 0.525 174 V N 0.834 120.776 119.914 0.046 0.000 2.719 174 V HA 0.211 4.331 4.120 -0.000 0.000 0.252 174 V C -0.468 175.542 176.094 -0.140 0.000 1.065 174 V CA 0.794 63.113 62.300 0.032 0.000 1.086 174 V CB -0.854 30.946 31.823 -0.039 0.000 0.700 174 V HN 0.819 nan 8.190 nan 0.000 0.467 175 Y N -0.265 119.996 120.300 -0.066 0.000 2.499 175 Y HA 0.669 5.219 4.550 -0.000 0.000 0.347 175 Y C 0.355 176.125 175.900 -0.216 0.000 0.987 175 Y CA -0.929 57.052 58.100 -0.200 0.000 1.044 175 Y CB 1.574 39.898 38.460 -0.226 0.000 1.245 175 Y HN -0.082 nan 8.280 nan 0.000 0.461 176 R N 1.677 122.052 120.500 -0.209 0.000 2.604 176 R HA 0.529 4.869 4.340 -0.000 0.000 0.287 176 R C -0.640 175.703 176.300 0.072 0.000 0.970 176 R CA -1.035 54.937 56.100 -0.213 0.000 0.946 176 R CB 1.376 31.428 30.300 -0.414 0.000 1.127 176 R HN 0.654 nan 8.270 nan 0.000 0.473 177 R N 1.008 121.606 120.500 0.163 0.000 2.543 177 R HA 0.074 4.414 4.340 -0.000 0.000 0.277 177 R C 0.615 177.167 176.300 0.420 0.000 1.074 177 R CA -0.425 55.842 56.100 0.277 0.000 1.076 177 R CB 0.584 31.000 30.300 0.193 0.000 0.993 177 R HN 0.724 nan 8.270 nan 0.000 0.459 178 C N 2.009 121.551 119.300 0.404 0.000 2.457 178 C HA 0.012 4.472 4.460 -0.000 0.000 0.278 178 C C 1.481 176.584 174.990 0.188 0.000 1.309 178 C CA 0.432 59.637 59.018 0.312 0.000 1.735 178 C CB -0.670 27.213 27.740 0.239 0.000 1.992 178 C HN 0.869 nan 8.230 nan 0.000 0.493 179 A N 1.083 124.002 122.820 0.165 0.000 2.406 179 A HA 0.450 4.770 4.320 -0.000 0.000 0.243 179 A C 0.370 178.037 177.584 0.138 0.000 1.082 179 A CA -0.234 51.874 52.037 0.119 0.000 0.786 179 A CB 0.129 19.191 19.000 0.104 0.000 1.029 179 A HN 0.691 nan 8.150 nan 0.000 0.495 180 R N 0.840 121.409 120.500 0.116 0.000 2.401 180 R HA 0.487 4.827 4.340 -0.000 0.000 0.299 180 R C -0.978 175.398 176.300 0.127 0.000 1.064 180 R CA 0.268 56.443 56.100 0.125 0.000 1.000 180 R CB 0.388 30.753 30.300 0.108 0.000 0.973 180 R HN 0.580 nan 8.270 nan 0.000 0.438 181 D N 1.232 121.718 120.400 0.143 0.000 2.837 181 D HA 0.188 4.828 4.640 -0.000 0.000 0.220 181 D C -0.674 175.718 176.300 0.154 0.000 1.236 181 D CA -0.735 53.352 54.000 0.146 0.000 0.838 181 D CB 1.779 42.676 40.800 0.161 0.000 1.647 181 D HN 0.532 nan 8.370 nan 0.000 0.486 182 D N 1.335 121.829 120.400 0.157 0.000 2.149 182 D HA 0.003 4.643 4.640 -0.000 0.000 0.201 182 D C 1.563 177.993 176.300 0.216 0.000 0.972 182 D CA 0.649 54.746 54.000 0.161 0.000 0.835 182 D CB -0.062 40.820 40.800 0.136 0.000 0.966 182 D HN 0.441 nan 8.370 nan 0.000 0.476 183 F N 1.263 121.237 119.950 0.041 0.000 2.095 183 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 183 F C 1.322 177.131 175.800 0.015 0.000 1.104 183 F CA 1.081 59.095 58.000 0.023 0.000 1.232 183 F CB 0.038 39.048 39.000 0.018 0.000 0.987 183 F HN -0.051 nan 8.300 nan 0.000 0.475 184 T N -0.678 113.881 114.554 0.008 0.000 3.419 184 T HA 0.184 4.534 4.350 -0.000 0.000 0.228 184 T C -0.089 174.613 174.700 0.004 0.000 0.939 184 T CA -0.472 61.562 62.100 -0.110 0.000 0.992 184 T CB -0.552 68.300 68.868 -0.028 0.000 1.186 184 T HN 0.235 nan 8.240 nan 0.000 0.612 185 E N 0.197 120.395 120.200 -0.004 0.000 2.413 185 E HA 0.320 4.670 4.350 -0.000 0.000 0.263 185 E C 1.210 177.811 176.600 0.002 0.000 1.015 185 E CA -0.100 56.316 56.400 0.027 0.000 0.916 185 E CB 0.722 30.427 29.700 0.009 0.000 0.947 185 E HN 0.596 nan 8.360 nan 0.000 0.440 186 G N 1.963 110.799 108.800 0.060 0.000 2.556 186 G HA2 0.410 4.369 3.960 -0.000 0.000 0.209 186 G HA3 0.410 4.369 3.960 -0.000 0.000 0.209 186 G C 0.552 175.500 174.900 0.081 0.000 1.159 186 G CA 0.617 45.784 45.100 0.112 0.000 0.828 186 G HN 0.845 nan 8.290 nan 0.000 0.553 187 G N -1.388 107.340 108.800 -0.121 0.000 2.334 187 G HA2 0.310 4.270 3.960 -0.000 0.000 0.315 187 G HA3 0.310 4.270 3.960 -0.000 0.000 0.315 187 G C -1.530 173.129 174.900 -0.401 0.000 1.284 187 G CA -0.837 44.032 45.100 -0.385 0.000 0.985 187 G HN 0.467 nan 8.290 nan 0.000 0.504 188 F N -0.221 119.915 119.950 0.310 0.000 2.499 188 F HA 0.693 5.220 4.527 -0.000 0.000 0.333 188 F C 0.038 176.014 175.800 0.294 0.000 1.138 188 F CA -1.218 56.932 58.000 0.249 0.000 0.945 188 F CB 1.773 40.862 39.000 0.148 0.000 1.181 188 F HN 0.303 nan 8.300 nan 0.000 0.435 189 I N 3.006 123.828 120.570 0.421 0.000 2.304 189 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 189 I C 0.532 176.761 176.117 0.186 0.000 1.018 189 I CA -0.060 61.426 61.300 0.309 0.000 1.260 189 I CB 1.163 39.251 38.000 0.146 0.000 1.390 189 I HN 0.756 nan 8.210 nan 0.000 0.475 190 T N 2.436 116.995 114.554 0.009 0.000 2.724 190 T HA 0.804 5.154 4.350 -0.000 0.000 0.274 190 T C -0.701 173.563 174.700 -0.728 0.000 0.984 190 T CA -0.713 61.156 62.100 -0.385 0.000 1.024 190 T CB 1.782 70.540 68.868 -0.182 0.000 1.320 190 T HN 0.610 nan 8.240 nan 0.000 0.555 191 C N 0.161 118.865 119.300 -0.993 0.000 3.170 191 C HA 0.891 5.351 4.460 -0.000 0.000 0.319 191 C C -1.961 172.583 174.990 -0.743 0.000 1.260 191 C CA -0.651 57.902 59.018 -0.775 0.000 1.374 191 C CB 0.339 27.425 27.740 -1.090 0.000 1.739 191 C HN 0.857 nan 8.230 nan 0.000 0.479 192 F N 0.883 120.712 119.950 -0.202 0.000 3.016 192 F HA 0.580 5.107 4.527 -0.000 0.000 0.324 192 F C -1.266 174.498 175.800 -0.061 0.000 1.196 192 F CA -0.557 57.410 58.000 -0.055 0.000 0.929 192 F CB 0.982 39.958 39.000 -0.041 0.000 1.440 192 F HN 0.458 nan 8.300 nan 0.000 0.505 193 Y N 1.400 121.794 120.300 0.157 0.000 2.341 193 Y HA 0.316 4.866 4.550 -0.000 0.000 0.337 193 Y C 0.980 176.898 175.900 0.029 0.000 1.014 193 Y CA -0.510 57.611 58.100 0.036 0.000 1.111 193 Y CB 1.511 39.978 38.460 0.011 0.000 1.194 193 Y HN 0.391 nan 8.280 nan 0.000 0.462 194 Q N 1.070 120.916 119.800 0.077 0.000 2.163 194 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 194 Q C 1.044 177.077 176.000 0.055 0.000 0.954 194 Q CA 1.803 57.634 55.803 0.047 0.000 0.851 194 Q CB 0.329 29.077 28.738 0.016 0.000 0.928 194 Q HN 0.967 nan 8.270 nan 0.000 0.459 195 T N -1.912 112.685 114.554 0.072 0.000 2.964 195 T HA 0.439 4.789 4.350 -0.000 0.000 0.161 195 T C -0.103 174.682 174.700 0.140 0.000 0.859 195 T CA -0.486 61.653 62.100 0.065 0.000 1.015 195 T CB 0.716 69.598 68.868 0.023 0.000 2.138 195 T HN 0.249 nan 8.240 nan 0.000 0.367 196 R N 0.193 120.786 120.500 0.156 0.000 2.907 196 R HA 0.422 4.762 4.340 -0.000 0.000 0.246 196 R C -1.639 174.763 176.300 0.170 0.000 1.082 196 R CA -0.876 55.386 56.100 0.269 0.000 1.003 196 R CB 0.158 30.491 30.300 0.055 0.000 1.261 196 R HN 0.466 nan 8.270 nan 0.000 0.474 197 I N 2.783 123.509 120.570 0.260 0.000 2.826 197 I HA 0.024 4.194 4.170 -0.000 0.000 0.295 197 I C -0.114 176.041 176.117 0.064 0.000 1.213 197 I CA 0.119 61.478 61.300 0.098 0.000 1.436 197 I CB 0.811 38.909 38.000 0.164 0.000 1.348 197 I HN 0.303 nan 8.210 nan 0.000 0.570 198 V N 7.378 127.305 119.914 0.022 0.000 2.531 198 V HA 0.439 4.559 4.120 -0.000 0.000 0.301 198 V C -0.010 176.099 176.094 0.026 0.000 1.034 198 V CA -0.589 61.722 62.300 0.019 0.000 0.865 198 V CB 1.927 33.752 31.823 0.004 0.000 0.995 198 V HN 0.573 nan 8.190 nan 0.000 0.424 199 V N 3.688 123.620 119.914 0.030 0.000 3.046 199 V HA 0.862 4.982 4.120 -0.000 0.000 0.316 199 V C -2.447 173.661 176.094 0.023 0.000 1.104 199 V CA -1.555 60.767 62.300 0.036 0.000 1.006 199 V CB 1.973 33.822 31.823 0.044 0.000 1.058 199 V HN 0.723 nan 8.190 nan 0.000 0.440 200 P HA 0.573 nan 4.420 nan 0.000 0.348 200 P C -0.482 176.828 177.300 0.016 0.000 1.239 200 P CA -0.569 62.542 63.100 0.017 0.000 0.783 200 P CB 1.331 33.042 31.700 0.018 0.000 1.515 201 A N -0.286 122.542 122.820 0.013 0.000 2.567 201 A HA 0.266 4.585 4.320 -0.000 0.000 0.240 201 A C 0.842 178.434 177.584 0.014 0.000 1.053 201 A CA 0.971 53.015 52.037 0.012 0.000 0.755 201 A CB -1.555 17.451 19.000 0.011 0.000 0.978 201 A HN 0.518 nan 8.150 nan 0.000 0.507 202 S N 0.707 116.414 115.700 0.012 0.000 3.682 202 S HA -0.142 4.328 4.470 -0.000 0.000 0.354 202 S C 0.225 174.835 174.600 0.018 0.000 1.034 202 S CA 1.271 59.480 58.200 0.014 0.000 1.084 202 S CB -2.056 61.153 63.200 0.014 0.000 0.903 202 S HN 1.160 nan 8.310 nan 0.000 0.470 203 T N 2.306 116.871 114.554 0.019 0.000 2.812 203 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 203 T C -2.603 172.110 174.700 0.021 0.000 0.990 203 T CA -1.443 60.672 62.100 0.025 0.000 0.960 203 T CB 1.529 70.417 68.868 0.033 0.000 0.948 203 T HN -0.152 nan 8.240 nan 0.000 0.438 204 P HA -0.010 nan 4.420 nan 0.000 0.255 204 P C 0.840 178.142 177.300 0.004 0.000 1.161 204 P CA 0.413 63.517 63.100 0.008 0.000 0.768 204 P CB 0.365 32.070 31.700 0.007 0.000 0.746 205 T N 1.098 115.648 114.554 -0.006 0.000 3.113 205 T HA 0.079 4.429 4.350 -0.000 0.000 0.256 205 T C 0.363 175.046 174.700 -0.029 0.000 1.131 205 T CA 0.634 62.730 62.100 -0.008 0.000 1.074 205 T CB -0.072 68.788 68.868 -0.012 0.000 0.944 205 T HN 0.303 nan 8.240 nan 0.000 0.516 206 S N 1.685 117.346 115.700 -0.065 0.000 2.548 206 S HA 0.763 5.233 4.470 -0.000 0.000 0.276 206 S C -0.527 173.928 174.600 -0.242 0.000 1.129 206 S CA -0.995 57.121 58.200 -0.141 0.000 0.931 206 S CB 1.986 65.089 63.200 -0.160 0.000 1.068 206 S HN 0.500 nan 8.310 nan 0.000 0.480 207 M N 0.722 120.103 119.600 -0.365 0.000 3.695 207 M HA 0.721 5.201 4.480 -0.000 0.000 0.327 207 M C -1.989 173.872 176.300 -0.732 0.000 1.551 207 M CA -0.613 54.393 55.300 -0.489 0.000 0.814 207 M CB 0.179 32.636 32.600 -0.238 0.000 2.062 207 M HN 0.501 nan 8.290 nan 0.000 0.452 208 F N 0.603 120.491 119.950 -0.104 0.000 2.790 208 F HA 0.883 5.410 4.527 -0.000 0.000 0.337 208 F C -0.201 175.560 175.800 -0.064 0.000 1.163 208 F CA -0.864 57.110 58.000 -0.043 0.000 0.997 208 F CB 1.564 40.556 39.000 -0.013 0.000 1.437 208 F HN 0.757 nan 8.300 nan 0.000 0.512 209 M N 1.177 120.961 119.600 0.305 0.000 2.421 209 M HA 0.672 5.152 4.480 -0.000 0.000 0.287 209 M C -2.376 174.097 176.300 0.287 0.000 1.183 209 M CA -0.636 54.853 55.300 0.315 0.000 0.916 209 M CB 2.581 35.443 32.600 0.435 0.000 1.701 209 M HN 0.473 nan 8.290 nan 0.000 0.470 210 L N 2.306 123.682 121.223 0.256 0.000 2.307 210 L HA 0.809 5.149 4.340 -0.000 0.000 0.282 210 L C 0.358 177.248 176.870 0.033 0.000 1.051 210 L CA -0.687 54.175 54.840 0.036 0.000 0.804 210 L CB 1.639 43.634 42.059 -0.107 0.000 1.197 210 L HN 1.007 nan 8.230 nan 0.000 0.431 211 G N 2.589 111.271 108.800 -0.197 0.000 2.422 211 G HA2 0.637 4.597 3.960 -0.000 0.000 0.317 211 G HA3 0.637 4.597 3.960 -0.000 0.000 0.317 211 G C -1.115 173.483 174.900 -0.503 0.000 1.210 211 G CA -0.216 44.672 45.100 -0.354 0.000 0.930 211 G HN 0.260 nan 8.290 nan 0.000 0.468 212 F N 1.212 120.940 119.950 -0.370 0.000 2.507 212 F HA 0.696 5.223 4.527 -0.000 0.000 0.327 212 F C 0.154 175.855 175.800 -0.165 0.000 1.068 212 F CA -1.128 56.737 58.000 -0.224 0.000 0.965 212 F CB 2.550 41.434 39.000 -0.193 0.000 1.192 212 F HN 0.350 nan 8.300 nan 0.000 0.476 213 V N 1.819 121.788 119.914 0.092 0.000 2.789 213 V HA 0.856 4.976 4.120 -0.000 0.000 0.311 213 V C -1.087 174.939 176.094 -0.113 0.000 1.073 213 V CA -0.244 62.045 62.300 -0.019 0.000 0.921 213 V CB 1.987 33.845 31.823 0.059 0.000 1.009 213 V HN 0.932 nan 8.190 nan 0.000 0.426 214 S N 4.577 120.143 115.700 -0.224 0.000 2.625 214 S HA 0.936 5.406 4.470 -0.000 0.000 0.271 214 S C -0.552 173.865 174.600 -0.304 0.000 1.161 214 S CA -0.303 57.759 58.200 -0.230 0.000 0.820 214 S CB 1.610 64.706 63.200 -0.174 0.000 1.137 214 S HN 1.706 nan 8.310 nan 0.000 0.470 215 A N 0.095 122.710 122.820 -0.342 0.000 2.295 215 A HA 0.726 5.045 4.320 -0.000 0.000 0.318 215 A C 0.027 177.521 177.584 -0.150 0.000 1.134 215 A CA -0.656 51.151 52.037 -0.383 0.000 0.827 215 A CB 0.174 18.643 19.000 -0.885 0.000 1.136 215 A HN 0.990 nan 8.150 nan 0.000 0.493 216 C N 2.097 121.400 119.300 0.005 0.000 2.382 216 C HA 0.440 4.900 4.460 -0.000 0.000 0.363 216 C C -0.698 174.331 174.990 0.065 0.000 1.213 216 C CA -0.580 58.457 59.018 0.030 0.000 2.363 216 C CB 0.912 28.688 27.740 0.060 0.000 2.397 216 C HN 0.790 nan 8.230 nan 0.000 0.573 217 P HA -0.127 nan 4.420 nan 0.000 0.229 217 P C 0.437 177.750 177.300 0.020 0.000 1.150 217 P CA 1.548 64.659 63.100 0.018 0.000 0.765 217 P CB -0.065 31.633 31.700 -0.003 0.000 0.783 218 D N -1.996 118.421 120.400 0.027 0.000 2.349 218 D HA -0.020 4.620 4.640 -0.000 0.000 0.214 218 D C 0.131 176.385 176.300 -0.076 0.000 1.063 218 D CA -0.660 53.315 54.000 -0.041 0.000 0.847 218 D CB -0.867 39.894 40.800 -0.066 0.000 0.933 218 D HN 0.067 nan 8.370 nan 0.000 0.513 219 F N 2.471 122.356 119.950 -0.108 0.000 2.412 219 F HA 0.416 4.943 4.527 -0.000 0.000 0.348 219 F C 0.191 175.936 175.800 -0.092 0.000 1.102 219 F CA -0.543 57.401 58.000 -0.093 0.000 1.196 219 F CB 1.059 40.047 39.000 -0.020 0.000 1.144 219 F HN -0.060 nan 8.300 nan 0.000 0.541 220 S N 4.565 120.211 115.700 -0.091 0.000 2.556 220 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 220 S C -1.067 173.542 174.600 0.016 0.000 1.135 220 S CA -0.689 57.523 58.200 0.020 0.000 0.858 220 S CB 1.349 64.502 63.200 -0.078 0.000 1.114 220 S HN 0.983 nan 8.310 nan 0.000 0.468 221 V N -0.812 119.126 119.914 0.041 0.000 2.925 221 V HA 0.983 5.102 4.120 -0.000 0.000 0.311 221 V C -0.813 175.150 176.094 -0.218 0.000 1.104 221 V CA -1.086 61.231 62.300 0.028 0.000 0.954 221 V CB 1.543 33.396 31.823 0.050 0.000 1.022 221 V HN 1.370 nan 8.190 nan 0.000 0.427 222 R N 3.299 123.748 120.500 -0.084 0.000 2.799 222 R HA 0.862 5.202 4.340 -0.000 0.000 0.270 222 R C -0.844 175.441 176.300 -0.024 0.000 1.010 222 R CA -1.087 54.932 56.100 -0.134 0.000 0.916 222 R CB 1.814 32.004 30.300 -0.184 0.000 1.228 222 R HN 1.170 nan 8.270 nan 0.000 0.469 223 L N 1.647 122.893 121.223 0.039 0.000 2.719 223 L HA -0.128 4.212 4.340 -0.000 0.000 0.708 223 L C -0.941 176.007 176.870 0.129 0.000 1.102 223 L CA -0.288 54.542 54.840 -0.016 0.000 1.378 223 L CB -0.035 41.820 42.059 -0.341 0.000 2.051 223 L HN 0.727 nan 8.230 nan 0.000 0.945 224 L N 4.459 125.773 121.223 0.152 0.000 2.628 224 L HA 0.034 4.374 4.340 -0.000 0.000 0.274 224 L C 0.714 177.517 176.870 -0.113 0.000 1.209 224 L CA 1.209 55.972 54.840 -0.129 0.000 0.930 224 L CB 0.287 42.303 42.059 -0.071 0.000 1.183 224 L HN 0.526 nan 8.230 nan 0.000 0.492 225 K N 3.151 123.457 120.400 -0.157 0.000 2.444 225 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 225 K C -1.099 175.442 176.600 -0.098 0.000 0.993 225 K CA -1.106 55.123 56.287 -0.096 0.000 0.847 225 K CB 2.026 34.481 32.500 -0.076 0.000 1.340 225 K HN 0.231 nan 8.250 nan 0.000 0.446 226 D N 0.964 121.311 120.400 -0.088 0.000 2.344 226 D HA 0.106 4.746 4.640 -0.000 0.000 0.244 226 D C -0.646 175.500 176.300 -0.256 0.000 1.134 226 D CA 0.153 54.090 54.000 -0.106 0.000 0.930 226 D CB 1.745 42.506 40.800 -0.065 0.000 1.175 226 D HN 0.502 nan 8.370 nan 0.000 0.437 227 T N 0.863 115.154 114.554 -0.438 0.000 2.875 227 T HA 0.298 4.648 4.350 -0.000 0.000 0.284 227 T C -1.366 173.172 174.700 -0.271 0.000 0.995 227 T CA -1.680 60.087 62.100 -0.554 0.000 1.060 227 T CB 1.176 69.423 68.868 -1.035 0.000 0.967 227 T HN 0.191 nan 8.240 nan 0.000 0.476 228 P HA -0.027 nan 4.420 nan 0.000 0.221 228 P C 0.984 178.322 177.300 0.063 0.000 1.155 228 P CA 1.057 64.130 63.100 -0.045 0.000 0.812 228 P CB -0.037 31.656 31.700 -0.012 0.000 0.801 229 H N -0.896 118.101 119.070 -0.122 0.000 2.554 229 H HA -0.051 4.505 4.556 -0.000 0.000 0.292 229 H C 0.349 175.671 175.328 -0.010 0.000 1.066 229 H CA -0.219 55.795 56.048 -0.057 0.000 1.206 229 H CB -0.028 29.678 29.762 -0.094 0.000 1.351 229 H HN 0.159 nan 8.280 nan 0.000 0.598 230 I N -0.220 120.398 120.570 0.080 0.000 2.769 230 I HA 0.171 4.341 4.170 -0.000 0.000 0.298 230 I C -0.643 175.491 176.117 0.029 0.000 1.128 230 I CA -0.455 60.877 61.300 0.054 0.000 1.031 230 I CB 2.199 40.232 38.000 0.055 0.000 1.235 230 I HN -0.190 nan 8.210 nan 0.000 0.423 231 S N 5.029 120.744 115.700 0.024 0.000 2.715 231 S HA 0.795 5.265 4.470 -0.000 0.000 0.307 231 S C -1.196 173.412 174.600 0.013 0.000 1.119 231 S CA -0.717 57.492 58.200 0.015 0.000 0.937 231 S CB 1.991 65.198 63.200 0.011 0.000 1.150 231 S HN 0.597 nan 8.310 nan 0.000 0.521 232 Q N 1.176 120.982 119.800 0.009 0.000 2.364 232 Q HA 0.261 4.601 4.340 -0.000 0.000 0.251 232 Q C -1.516 174.487 176.000 0.005 0.000 0.927 232 Q CA -0.416 55.392 55.803 0.008 0.000 0.924 232 Q CB 1.313 30.056 28.738 0.010 0.000 1.419 232 Q HN 0.826 nan 8.270 nan 0.000 0.427 233 S N 3.137 118.839 115.700 0.004 0.000 2.515 233 S HA 0.082 4.552 4.470 -0.000 0.000 0.285 233 S C 0.139 174.740 174.600 0.002 0.000 1.265 233 S CA -0.435 57.766 58.200 0.002 0.000 1.079 233 S CB 0.753 63.954 63.200 0.002 0.000 0.877 233 S HN 0.640 nan 8.310 nan 0.000 0.493 234 K N 3.630 124.031 120.400 0.001 0.000 2.472 234 K HA -0.104 4.216 4.320 -0.000 0.000 0.269 234 K C 0.323 176.924 176.600 0.002 0.000 1.056 234 K CA -0.106 56.181 56.287 0.001 0.000 1.158 234 K CB -0.273 32.227 32.500 0.000 0.000 0.821 234 K HN 0.733 nan 8.250 nan 0.000 0.486 235 L N 4.205 125.430 121.223 0.002 0.000 2.453 235 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 235 L C 1.736 178.607 176.870 0.002 0.000 1.182 235 L CA -0.661 54.181 54.840 0.002 0.000 0.858 235 L CB 0.310 42.371 42.059 0.003 0.000 1.120 235 L HN 0.844 nan 8.230 nan 0.000 0.474 236 I N 2.468 123.039 120.570 0.002 0.000 2.633 236 I HA -0.241 3.929 4.170 -0.000 0.000 0.205 236 I C 1.265 177.383 176.117 0.001 0.000 0.922 236 I CA 2.466 63.767 61.300 0.001 0.000 1.249 236 I CB -0.325 37.675 38.000 0.001 0.000 0.958 236 I HN 1.143 nan 8.210 nan 0.000 0.364 237 G N -0.623 108.178 108.800 0.002 0.000 2.317 237 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.196 237 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.196 237 G C 0.364 175.265 174.900 0.001 0.000 1.255 237 G CA 0.396 45.497 45.100 0.002 0.000 1.243 237 G HN 0.855 nan 8.290 nan 0.000 0.535 238 R N -1.010 119.491 120.500 0.001 0.000 1.932 238 R HA 0.126 4.466 4.340 -0.000 0.000 0.090 238 R C 1.057 177.358 176.300 0.001 0.000 0.795 238 R CA 1.888 57.989 56.100 0.001 0.000 2.486 238 R CB -0.873 29.428 30.300 0.001 0.000 1.216 238 R HN 2.464 nan 8.270 nan 0.000 0.503 239 T N 0.000 114.555 114.554 0.001 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.101 62.100 0.001 0.000 1.349 239 T CB 0.000 68.868 68.868 0.001 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658