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 1vln_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.014 19.000 0.022 0.000 0.831 2 D N 0.714 121.114 120.400 -0.001 0.000 2.363 2 D HA 0.503 5.143 4.640 -0.001 0.000 0.240 2 D C -0.043 176.272 176.300 0.026 0.000 1.236 2 D CA 0.894 54.890 54.000 -0.006 0.000 0.927 2 D CB 0.538 41.302 40.800 -0.060 0.000 1.150 2 D HN 0.398 nan 8.370 nan 0.000 0.458 3 T N 1.395 115.970 114.554 0.036 0.000 2.833 3 T HA 0.419 4.769 4.350 -0.001 0.000 0.297 3 T C -0.300 174.440 174.700 0.067 0.000 1.015 3 T CA -0.600 61.543 62.100 0.071 0.000 0.963 3 T CB 0.486 69.407 68.868 0.088 0.000 0.955 3 T HN 0.095 nan 8.240 nan 0.000 0.449 4 I N 3.657 124.279 120.570 0.087 0.000 2.406 4 I HA 0.477 4.647 4.170 -0.001 0.000 0.290 4 I C -0.285 175.928 176.117 0.160 0.000 0.999 4 I CA -0.989 60.349 61.300 0.064 0.000 1.124 4 I CB 1.809 39.719 38.000 -0.151 0.000 1.289 4 I HN 0.298 nan 8.210 nan 0.000 0.441 5 V N 5.539 125.538 119.914 0.142 0.000 2.409 5 V HA 0.825 4.944 4.120 -0.001 0.000 0.291 5 V C 0.111 176.305 176.094 0.168 0.000 1.020 5 V CA -0.394 62.004 62.300 0.163 0.000 0.848 5 V CB 1.651 33.557 31.823 0.140 0.000 0.990 5 V HN 0.919 nan 8.190 nan 0.000 0.430 6 A N 4.509 127.455 122.820 0.209 0.000 2.498 6 A HA 0.913 5.233 4.320 -0.001 0.000 0.298 6 A C -1.354 176.369 177.584 0.232 0.000 1.075 6 A CA -0.590 51.575 52.037 0.213 0.000 0.714 6 A CB 2.274 21.390 19.000 0.195 0.000 1.299 6 A HN 0.588 nan 8.150 nan 0.000 0.407 7 V N 2.453 122.525 119.914 0.264 0.000 2.350 7 V HA 0.361 4.481 4.120 -0.001 0.000 0.285 7 V C -0.181 176.017 176.094 0.174 0.000 1.014 7 V CA -0.383 62.056 62.300 0.232 0.000 0.831 7 V CB 1.067 33.066 31.823 0.292 0.000 1.000 7 V HN 1.000 nan 8.190 nan 0.000 0.433 8 E N 6.086 126.355 120.200 0.115 0.000 2.231 8 E HA 0.646 4.995 4.350 -0.001 0.000 0.277 8 E C -1.059 175.518 176.600 -0.039 0.000 0.999 8 E CA -0.830 55.606 56.400 0.061 0.000 0.827 8 E CB 1.900 31.651 29.700 0.085 0.000 1.101 8 E HN 0.513 nan 8.360 nan 0.000 0.393 9 L N 2.994 124.159 121.223 -0.098 0.000 2.371 9 L HA 0.291 4.631 4.340 -0.001 0.000 0.262 9 L C -0.476 176.415 176.870 0.036 0.000 1.054 9 L CA -0.778 53.904 54.840 -0.264 0.000 0.924 9 L CB 0.616 42.356 42.059 -0.532 0.000 1.295 9 L HN 0.656 nan 8.230 nan 0.000 0.441 10 D N 1.573 121.978 120.400 0.009 0.000 2.365 10 D HA 0.092 4.732 4.640 -0.001 0.000 0.237 10 D C 1.377 177.710 176.300 0.054 0.000 1.190 10 D CA -0.066 53.890 54.000 -0.074 0.000 0.867 10 D CB 1.575 42.092 40.800 -0.471 0.000 1.050 10 D HN 0.541 nan 8.370 nan 0.000 0.491 11 T N 1.295 115.943 114.554 0.157 0.000 2.978 11 T HA -0.056 4.293 4.350 -0.001 0.000 0.262 11 T C 0.860 175.610 174.700 0.085 0.000 1.063 11 T CA 0.438 62.606 62.100 0.114 0.000 1.140 11 T CB -0.142 68.809 68.868 0.137 0.000 0.886 11 T HN 0.347 nan 8.240 nan 0.000 0.470 12 Y N 3.996 124.300 120.300 0.008 0.000 2.360 12 Y HA 0.496 5.046 4.550 -0.001 0.000 0.337 12 Y C -2.753 173.164 175.900 0.029 0.000 1.039 12 Y CA -2.959 55.127 58.100 -0.023 0.000 1.109 12 Y CB 2.021 40.462 38.460 -0.032 0.000 1.201 12 Y HN -0.035 nan 8.280 nan 0.000 0.458 13 P HA 0.218 nan 4.420 nan 0.000 0.288 13 P C -1.599 175.630 177.300 -0.117 0.000 1.363 13 P CA -0.355 62.610 63.100 -0.225 0.000 0.837 13 P CB 0.430 31.925 31.700 -0.342 0.000 0.981 14 N N 1.670 120.439 118.700 0.115 0.000 3.105 14 N HA 0.070 4.809 4.740 -0.001 0.000 0.256 14 N C 1.479 177.008 175.510 0.033 0.000 1.174 14 N CA -0.247 52.893 53.050 0.149 0.000 1.030 14 N CB 0.237 38.828 38.487 0.174 0.000 1.305 14 N HN 0.348 nan 8.380 nan 0.000 0.509 15 T N -2.601 111.938 114.554 -0.025 0.000 2.977 15 T HA -0.229 4.120 4.350 -0.001 0.000 0.271 15 T C 1.358 176.035 174.700 -0.038 0.000 1.105 15 T CA 1.105 63.164 62.100 -0.067 0.000 1.116 15 T CB -0.105 68.706 68.868 -0.095 0.000 0.878 15 T HN 0.484 nan 8.240 nan 0.000 0.509 16 D N 2.375 122.773 120.400 -0.005 0.000 2.312 16 D HA -0.084 4.555 4.640 -0.001 0.000 0.211 16 D C 1.702 177.998 176.300 -0.008 0.000 0.964 16 D CA 0.728 54.727 54.000 -0.002 0.000 0.877 16 D CB -0.288 40.522 40.800 0.016 0.000 0.924 16 D HN 0.763 nan 8.370 nan 0.000 0.515 17 I N -4.813 115.753 120.570 -0.006 0.000 3.927 17 I HA 0.566 4.736 4.170 -0.001 0.000 0.332 17 I C 1.133 177.230 176.117 -0.034 0.000 1.485 17 I CA -0.137 61.154 61.300 -0.015 0.000 1.131 17 I CB 0.908 38.906 38.000 -0.003 0.000 1.092 17 I HN 0.041 nan 8.210 nan 0.000 0.410 18 G N 0.623 109.395 108.800 -0.047 0.000 2.176 18 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.232 18 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.232 18 G C -0.276 174.557 174.900 -0.112 0.000 0.986 18 G CA -0.038 45.018 45.100 -0.073 0.000 0.643 18 G HN 0.455 nan 8.290 nan 0.000 0.522 19 D N 2.567 122.907 120.400 -0.101 0.000 2.424 19 D HA 0.403 5.042 4.640 -0.001 0.000 0.244 19 D C -1.340 174.753 176.300 -0.344 0.000 1.134 19 D CA -0.801 53.087 54.000 -0.186 0.000 0.881 19 D CB 1.267 42.053 40.800 -0.024 0.000 1.191 19 D HN 0.225 nan 8.370 nan 0.000 0.445 20 P HA 0.034 nan 4.420 nan 0.000 0.272 20 P C -0.390 176.446 177.300 -0.773 0.000 1.230 20 P CA -0.391 62.282 63.100 -0.713 0.000 0.788 20 P CB 0.540 31.700 31.700 -0.900 0.000 0.949 21 S N 1.247 116.486 115.700 -0.767 0.000 3.544 21 S HA 0.233 4.702 4.470 -0.001 0.000 0.227 21 S C -0.344 174.025 174.600 -0.385 0.000 1.387 21 S CA -0.010 57.898 58.200 -0.486 0.000 1.182 21 S CB -1.645 61.394 63.200 -0.268 0.000 1.243 21 S HN 0.446 nan 8.310 nan 0.000 0.467 22 Y N -3.699 116.561 120.300 -0.068 0.000 2.765 22 Y HA 0.464 5.013 4.550 -0.001 0.000 0.350 22 Y C -3.681 172.290 175.900 0.119 0.000 1.196 22 Y CA -3.047 55.032 58.100 -0.034 0.000 1.119 22 Y CB -0.356 38.093 38.460 -0.019 0.000 1.368 22 Y HN -0.138 nan 8.280 nan 0.000 0.463 23 P HA 0.224 nan 4.420 nan 0.000 0.268 23 P C -0.689 176.939 177.300 0.547 0.000 1.208 23 P CA 0.821 64.070 63.100 0.248 0.000 0.777 23 P CB 0.307 31.956 31.700 -0.086 0.000 0.875 24 H N 0.280 119.639 119.070 0.481 0.000 2.932 24 H HA 0.561 5.117 4.556 -0.001 0.000 0.307 24 H C -0.974 174.607 175.328 0.423 0.000 1.391 24 H CA -1.008 55.339 56.048 0.498 0.000 1.130 24 H CB 0.430 30.419 29.762 0.377 0.000 1.836 24 H HN 0.293 nan 8.280 nan 0.000 0.522 25 I N -1.066 119.702 120.570 0.329 0.000 2.646 25 I HA 0.900 5.070 4.170 -0.001 0.000 0.299 25 I C -0.220 176.013 176.117 0.193 0.000 1.036 25 I CA -0.876 60.481 61.300 0.095 0.000 1.074 25 I CB 2.351 40.307 38.000 -0.074 0.000 1.258 25 I HN 0.851 nan 8.210 nan 0.000 0.430 26 G N 5.046 113.930 108.800 0.139 0.000 2.677 26 G HA2 0.562 4.522 3.960 -0.001 0.000 0.291 26 G HA3 0.562 4.522 3.960 -0.001 0.000 0.291 26 G C -1.411 173.550 174.900 0.101 0.000 1.435 26 G CA -0.699 44.485 45.100 0.139 0.000 0.826 26 G HN 0.471 nan 8.290 nan 0.000 0.491 27 I N 1.717 122.322 120.570 0.058 0.000 2.321 27 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 27 I C -0.976 175.141 176.117 0.001 0.000 0.998 27 I CA -0.677 60.657 61.300 0.056 0.000 1.227 27 I CB 1.361 39.381 38.000 0.034 0.000 1.368 27 I HN 0.280 nan 8.210 nan 0.000 0.466 28 D N 7.311 127.757 120.400 0.078 0.000 2.344 28 D HA 0.422 5.062 4.640 -0.001 0.000 0.239 28 D C -0.155 176.211 176.300 0.111 0.000 1.064 28 D CA -0.217 53.823 54.000 0.067 0.000 0.829 28 D CB 2.485 43.388 40.800 0.173 0.000 1.129 28 D HN 0.143 nan 8.370 nan 0.000 0.506 29 I N 2.462 123.059 120.570 0.045 0.000 2.428 29 I HA 0.148 4.317 4.170 -0.001 0.000 0.279 29 I C 0.828 176.986 176.117 0.068 0.000 1.040 29 I CA -0.491 60.865 61.300 0.094 0.000 1.171 29 I CB 0.578 38.641 38.000 0.106 0.000 1.312 29 I HN 0.448 nan 8.210 nan 0.000 0.470 30 K N 1.419 121.907 120.400 0.146 0.000 3.349 30 K HA -0.191 4.128 4.320 -0.001 0.000 0.310 30 K C 0.287 176.856 176.600 -0.052 0.000 1.267 30 K CA 1.031 57.405 56.287 0.145 0.000 0.920 30 K CB -0.825 31.730 32.500 0.091 0.000 1.240 30 K HN 0.606 nan 8.250 nan 0.000 0.453 31 S N -0.723 114.772 115.700 -0.342 0.000 2.537 31 S HA 0.338 4.807 4.470 -0.001 0.000 0.270 31 S C 0.236 174.230 174.600 -1.010 0.000 1.142 31 S CA -0.385 57.400 58.200 -0.691 0.000 0.870 31 S CB 2.337 65.347 63.200 -0.318 0.000 1.112 31 S HN 0.045 nan 8.310 nan 0.000 0.466 32 V N 4.001 123.220 119.914 -1.158 0.000 2.970 32 V HA 0.178 4.298 4.120 -0.001 0.000 0.260 32 V C 0.907 176.853 176.094 -0.248 0.000 1.100 32 V CA 1.238 63.155 62.300 -0.639 0.000 1.122 32 V CB -0.463 31.183 31.823 -0.295 0.000 0.721 32 V HN 0.707 nan 8.190 nan 0.000 0.483 33 R N 1.556 121.909 120.500 -0.245 0.000 2.429 33 R HA 0.254 4.594 4.340 -0.001 0.000 0.302 33 R C 0.479 176.702 176.300 -0.130 0.000 1.268 33 R CA -0.074 55.944 56.100 -0.137 0.000 1.090 33 R CB 0.293 30.518 30.300 -0.125 0.000 1.102 33 R HN 0.346 nan 8.270 nan 0.000 0.522 34 S N 2.392 118.043 115.700 -0.081 0.000 2.571 34 S HA -0.074 4.396 4.470 -0.001 0.000 0.298 34 S C 1.101 175.612 174.600 -0.148 0.000 1.280 34 S CA 0.087 58.239 58.200 -0.080 0.000 1.052 34 S CB 0.558 63.757 63.200 -0.001 0.000 0.799 34 S HN 0.430 nan 8.310 nan 0.000 0.501 35 K N 0.952 121.194 120.400 -0.263 0.000 2.418 35 K HA 0.250 4.569 4.320 -0.001 0.000 0.195 35 K C 0.129 176.489 176.600 -0.400 0.000 1.035 35 K CA 0.720 56.739 56.287 -0.447 0.000 1.003 35 K CB 0.100 32.051 32.500 -0.915 0.000 0.793 35 K HN 0.398 nan 8.250 nan 0.000 0.494 36 K N -0.592 119.664 120.400 -0.239 0.000 2.583 36 K HA 0.235 4.554 4.320 -0.001 0.000 0.260 36 K C -1.479 175.126 176.600 0.008 0.000 0.931 36 K CA -0.292 55.951 56.287 -0.073 0.000 0.849 36 K CB 1.090 33.588 32.500 -0.003 0.000 1.347 36 K HN 0.010 nan 8.250 nan 0.000 0.425 37 T N -0.224 114.363 114.554 0.055 0.000 2.907 37 T HA 0.967 5.316 4.350 -0.001 0.000 0.290 37 T C -0.945 173.847 174.700 0.153 0.000 1.066 37 T CA -0.831 61.344 62.100 0.124 0.000 1.012 37 T CB 1.911 70.840 68.868 0.102 0.000 1.184 37 T HN 0.667 nan 8.240 nan 0.000 0.522 38 A N 0.886 123.837 122.820 0.218 0.000 2.488 38 A HA 0.694 5.014 4.320 -0.001 0.000 0.298 38 A C -0.501 177.244 177.584 0.269 0.000 1.044 38 A CA -1.000 51.154 52.037 0.195 0.000 0.693 38 A CB 1.415 20.500 19.000 0.142 0.000 1.272 38 A HN 1.004 nan 8.150 nan 0.000 0.402 39 K N 1.054 121.542 120.400 0.147 0.000 2.451 39 K HA 0.183 4.503 4.320 -0.001 0.000 0.280 39 K C -1.033 175.691 176.600 0.208 0.000 1.020 39 K CA 0.282 56.573 56.287 0.007 0.000 1.008 39 K CB 0.394 32.631 32.500 -0.438 0.000 0.917 39 K HN 0.666 nan 8.250 nan 0.000 0.478 40 W N 5.773 127.112 121.300 0.065 0.000 2.619 40 W HA 0.317 4.976 4.660 -0.001 0.000 0.327 40 W C -1.241 175.333 176.519 0.091 0.000 1.027 40 W CA -1.068 56.335 57.345 0.096 0.000 1.233 40 W CB 0.819 30.359 29.460 0.134 0.000 1.370 40 W HN 0.472 nan 8.180 nan 0.000 0.453 41 N N 7.290 125.965 118.700 -0.041 0.000 2.807 41 N HA 0.038 4.777 4.740 -0.001 0.000 0.259 41 N C 0.257 175.530 175.510 -0.394 0.000 1.149 41 N CA -0.063 52.867 53.050 -0.200 0.000 1.042 41 N CB 0.452 38.903 38.487 -0.061 0.000 1.367 41 N HN 0.488 nan 8.380 nan 0.000 0.516 42 M N 1.484 120.577 119.600 -0.845 0.000 2.252 42 M HA -0.016 4.464 4.480 -0.001 0.000 0.348 42 M C -0.429 175.608 176.300 -0.438 0.000 1.334 42 M CA 0.622 55.425 55.300 -0.829 0.000 1.071 42 M CB 0.275 32.181 32.600 -1.156 0.000 1.763 42 M HN 0.286 nan 8.290 nan 0.000 0.452 43 Q N 3.973 123.479 119.800 -0.490 0.000 2.368 43 Q HA 0.282 4.621 4.340 -0.001 0.000 0.263 43 Q C -0.598 175.279 176.000 -0.205 0.000 1.009 43 Q CA -0.623 54.897 55.803 -0.472 0.000 0.818 43 Q CB 1.126 29.372 28.738 -0.820 0.000 1.239 43 Q HN 0.602 nan 8.270 nan 0.000 0.464 44 N N 1.003 119.638 118.700 -0.107 0.000 2.454 44 N HA 0.024 4.764 4.740 -0.001 0.000 0.260 44 N C 0.890 176.400 175.510 0.001 0.000 1.218 44 N CA 1.726 54.769 53.050 -0.012 0.000 0.904 44 N CB 0.904 39.384 38.487 -0.011 0.000 1.065 44 N HN 0.925 nan 8.380 nan 0.000 0.462 45 G N 2.139 110.972 108.800 0.054 0.000 2.205 45 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.261 45 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.261 45 G C -0.085 174.850 174.900 0.057 0.000 0.980 45 G CA 0.309 45.440 45.100 0.053 0.000 0.632 45 G HN 0.564 nan 8.290 nan 0.000 0.533 46 K N 0.415 120.852 120.400 0.062 0.000 2.098 46 K HA 0.678 4.998 4.320 -0.001 0.000 0.258 46 K C 0.282 176.984 176.600 0.171 0.000 0.973 46 K CA -0.852 55.488 56.287 0.089 0.000 0.898 46 K CB 2.037 34.544 32.500 0.013 0.000 1.057 46 K HN 0.124 nan 8.250 nan 0.000 0.447 47 V N 1.809 121.782 119.914 0.099 0.000 2.461 47 V HA 0.380 4.500 4.120 -0.001 0.000 0.275 47 V C 0.856 176.832 176.094 -0.196 0.000 1.047 47 V CA -0.260 62.010 62.300 -0.050 0.000 0.955 47 V CB 0.969 32.771 31.823 -0.036 0.000 0.988 47 V HN 0.866 nan 8.190 nan 0.000 0.471 48 G N 3.317 111.650 108.800 -0.779 0.000 2.644 48 G HA2 0.711 4.671 3.960 -0.001 0.000 0.307 48 G HA3 0.711 4.671 3.960 -0.001 0.000 0.307 48 G C -0.787 173.546 174.900 -0.946 0.000 1.250 48 G CA -0.499 43.918 45.100 -1.138 0.000 0.996 48 G HN 0.565 nan 8.290 nan 0.000 0.489 49 T N -0.134 114.095 114.554 -0.542 0.000 2.881 49 T HA 0.654 5.004 4.350 -0.001 0.000 0.290 49 T C -0.412 174.172 174.700 -0.193 0.000 1.000 49 T CA -0.135 61.803 62.100 -0.269 0.000 0.978 49 T CB 1.651 70.412 68.868 -0.178 0.000 0.997 49 T HN 0.949 nan 8.240 nan 0.000 0.443 50 A N 2.562 125.183 122.820 -0.332 0.000 2.318 50 A HA 0.706 5.026 4.320 -0.001 0.000 0.317 50 A C -1.130 176.309 177.584 -0.240 0.000 1.159 50 A CA -0.544 51.233 52.037 -0.433 0.000 0.799 50 A CB 0.556 18.973 19.000 -0.972 0.000 1.194 50 A HN 0.910 nan 8.150 nan 0.000 0.479 51 H N 1.805 120.762 119.070 -0.189 0.000 2.646 51 H HA 0.670 5.225 4.556 -0.001 0.000 0.328 51 H C -1.281 174.015 175.328 -0.053 0.000 0.998 51 H CA -0.409 55.581 56.048 -0.095 0.000 1.225 51 H CB 0.686 30.403 29.762 -0.075 0.000 1.457 51 H HN 0.521 nan 8.280 nan 0.000 0.505 52 I N 6.540 126.886 120.570 -0.373 0.000 2.493 52 I HA 0.392 4.562 4.170 -0.001 0.000 0.298 52 I C -0.370 175.559 176.117 -0.313 0.000 0.998 52 I CA -0.690 60.486 61.300 -0.207 0.000 1.137 52 I CB 1.596 39.580 38.000 -0.025 0.000 1.310 52 I HN 0.570 nan 8.210 nan 0.000 0.445 53 I N 2.451 122.889 120.570 -0.219 0.000 2.802 53 I HA 0.650 4.819 4.170 -0.001 0.000 0.298 53 I C -1.859 174.057 176.117 -0.335 0.000 1.176 53 I CA -0.963 60.149 61.300 -0.314 0.000 1.025 53 I CB 2.459 40.322 38.000 -0.229 0.000 1.243 53 I HN 0.606 nan 8.210 nan 0.000 0.424 54 Y N 3.911 123.787 120.300 -0.706 0.000 2.519 54 Y HA 0.576 5.126 4.550 -0.001 0.000 0.336 54 Y C -1.788 173.878 175.900 -0.391 0.000 1.089 54 Y CA -0.573 57.175 58.100 -0.587 0.000 1.025 54 Y CB 2.028 39.970 38.460 -0.864 0.000 1.318 54 Y HN 0.939 nan 8.280 nan 0.000 0.452 55 N N 0.524 118.661 118.700 -0.937 0.000 2.308 55 N HA 0.288 5.028 4.740 -0.001 0.000 0.283 55 N C -0.519 174.576 175.510 -0.692 0.000 1.105 55 N CA -0.192 52.524 53.050 -0.556 0.000 0.840 55 N CB 1.869 40.165 38.487 -0.319 0.000 1.633 55 N HN 0.437 nan 8.380 nan 0.000 0.476 56 S N 0.374 115.908 115.700 -0.276 0.000 2.481 56 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 56 S C 1.294 175.813 174.600 -0.136 0.000 0.996 56 S CA 0.791 58.914 58.200 -0.129 0.000 0.942 56 S CB -0.465 62.764 63.200 0.048 0.000 0.768 56 S HN 0.380 nan 8.310 nan 0.000 0.520 57 V N 2.256 122.078 119.914 -0.154 0.000 2.379 57 V HA -0.083 4.037 4.120 -0.001 0.000 0.245 57 V C 2.232 178.246 176.094 -0.134 0.000 1.044 57 V CA 1.903 64.134 62.300 -0.115 0.000 1.036 57 V CB -0.571 31.192 31.823 -0.099 0.000 0.664 57 V HN 0.448 nan 8.190 nan 0.000 0.453 58 D N -0.585 119.699 120.400 -0.193 0.000 2.271 58 D HA 0.033 4.673 4.640 -0.001 0.000 0.206 58 D C 0.820 176.999 176.300 -0.200 0.000 0.967 58 D CA 0.211 54.102 54.000 -0.181 0.000 0.867 58 D CB -0.025 40.660 40.800 -0.192 0.000 0.960 58 D HN 0.374 nan 8.370 nan 0.000 0.509 59 K N 0.455 120.667 120.400 -0.314 0.000 3.257 59 K HA -0.229 4.091 4.320 -0.001 0.000 0.270 59 K C 0.070 176.596 176.600 -0.124 0.000 0.984 59 K CA 0.291 56.440 56.287 -0.231 0.000 0.739 59 K CB -1.154 31.314 32.500 -0.054 0.000 1.351 59 K HN 0.149 nan 8.250 nan 0.000 0.463 60 R N 1.285 121.639 120.500 -0.244 0.000 2.502 60 R HA 0.340 4.679 4.340 -0.001 0.000 0.300 60 R C -1.303 175.015 176.300 0.030 0.000 0.984 60 R CA -0.885 55.174 56.100 -0.067 0.000 0.882 60 R CB 0.954 31.192 30.300 -0.102 0.000 1.180 60 R HN 0.147 nan 8.270 nan 0.000 0.444 61 L N 3.256 124.621 121.223 0.236 0.000 2.264 61 L HA 0.519 4.858 4.340 -0.001 0.000 0.289 61 L C -1.232 175.742 176.870 0.172 0.000 1.044 61 L CA 0.426 55.444 54.840 0.298 0.000 0.807 61 L CB 1.569 43.846 42.059 0.365 0.000 1.192 61 L HN 0.575 nan 8.230 nan 0.000 0.425 62 S N 3.479 119.237 115.700 0.096 0.000 2.568 62 S HA 0.985 5.455 4.470 -0.001 0.000 0.293 62 S C -0.861 173.769 174.600 0.050 0.000 1.089 62 S CA -0.384 57.856 58.200 0.067 0.000 0.945 62 S CB 1.866 65.081 63.200 0.024 0.000 1.077 62 S HN 0.960 nan 8.310 nan 0.000 0.485 63 A N 1.352 124.202 122.820 0.049 0.000 2.515 63 A HA 0.837 5.156 4.320 -0.001 0.000 0.298 63 A C -1.491 176.099 177.584 0.010 0.000 1.059 63 A CA -0.697 51.354 52.037 0.024 0.000 0.698 63 A CB 1.290 20.313 19.000 0.038 0.000 1.289 63 A HN 0.674 nan 8.150 nan 0.000 0.404 64 V N 0.982 120.894 119.914 -0.003 0.000 2.638 64 V HA 0.673 4.793 4.120 -0.001 0.000 0.306 64 V C -0.622 175.429 176.094 -0.072 0.000 1.052 64 V CA -0.677 61.617 62.300 -0.010 0.000 0.885 64 V CB 1.514 33.353 31.823 0.028 0.000 0.999 64 V HN 0.745 nan 8.190 nan 0.000 0.424 65 V N 3.333 123.181 119.914 -0.109 0.000 2.540 65 V HA 0.891 5.011 4.120 -0.001 0.000 0.302 65 V C -0.090 175.954 176.094 -0.083 0.000 1.035 65 V CA -0.221 61.970 62.300 -0.181 0.000 0.873 65 V CB 2.004 33.567 31.823 -0.434 0.000 0.992 65 V HN 1.132 nan 8.190 nan 0.000 0.428 66 S N 3.251 118.868 115.700 -0.140 0.000 2.596 66 S HA 0.835 5.304 4.470 -0.001 0.000 0.270 66 S C -1.658 172.756 174.600 -0.309 0.000 1.155 66 S CA -0.878 57.266 58.200 -0.092 0.000 0.827 66 S CB 1.675 64.859 63.200 -0.026 0.000 1.130 66 S HN 0.409 nan 8.310 nan 0.000 0.467 67 Y N 0.041 120.382 120.300 0.068 0.000 2.524 67 Y HA 0.603 5.153 4.550 -0.001 0.000 0.344 67 Y C -2.636 173.270 175.900 0.010 0.000 1.012 67 Y CA -2.249 55.867 58.100 0.027 0.000 1.068 67 Y CB 1.282 39.773 38.460 0.052 0.000 1.249 67 Y HN 0.447 nan 8.280 nan 0.000 0.468 68 P HA 0.018 nan 4.420 nan 0.000 0.262 68 P C -0.629 176.719 177.300 0.080 0.000 1.182 68 P CA 0.667 63.811 63.100 0.073 0.000 0.761 68 P CB 0.150 31.883 31.700 0.056 0.000 0.795 69 N N -0.392 118.340 118.700 0.053 0.000 2.708 69 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 69 N C -0.272 175.273 175.510 0.058 0.000 1.097 69 N CA 0.716 53.792 53.050 0.044 0.000 0.710 69 N CB -1.130 37.376 38.487 0.031 0.000 1.032 69 N HN 0.535 nan 8.380 nan 0.000 0.551 70 A N -0.587 122.287 122.820 0.089 0.000 2.479 70 A HA 0.659 4.978 4.320 -0.001 0.000 0.296 70 A C -0.529 177.120 177.584 0.108 0.000 1.121 70 A CA -0.751 51.350 52.037 0.107 0.000 0.743 70 A CB 1.202 20.308 19.000 0.177 0.000 1.323 70 A HN 0.071 nan 8.150 nan 0.000 0.415 71 D N 0.671 121.133 120.400 0.104 0.000 2.363 71 D HA 0.496 5.135 4.640 -0.001 0.000 0.240 71 D C 0.124 176.503 176.300 0.132 0.000 1.236 71 D CA 0.590 54.646 54.000 0.094 0.000 0.927 71 D CB 0.656 41.501 40.800 0.076 0.000 1.150 71 D HN 0.392 nan 8.370 nan 0.000 0.458 72 S N -0.693 115.068 115.700 0.103 0.000 2.566 72 S HA 0.787 5.256 4.470 -0.001 0.000 0.298 72 S C -0.590 174.077 174.600 0.111 0.000 1.083 72 S CA -0.953 57.310 58.200 0.106 0.000 0.978 72 S CB 1.979 65.212 63.200 0.055 0.000 1.073 72 S HN 0.530 nan 8.310 nan 0.000 0.491 73 A N 1.585 124.478 122.820 0.121 0.000 2.317 73 A HA 0.828 5.148 4.320 -0.001 0.000 0.327 73 A C -0.247 177.368 177.584 0.052 0.000 1.178 73 A CA -0.571 51.534 52.037 0.114 0.000 0.817 73 A CB 0.782 19.893 19.000 0.184 0.000 1.189 73 A HN 0.653 nan 8.150 nan 0.000 0.489 74 T N 0.665 115.253 114.554 0.057 0.000 2.900 74 T HA 0.644 4.994 4.350 -0.001 0.000 0.295 74 T C -1.286 173.450 174.700 0.060 0.000 1.044 74 T CA -0.467 61.660 62.100 0.045 0.000 0.995 74 T CB 1.664 70.557 68.868 0.042 0.000 1.072 74 T HN 1.122 nan 8.240 nan 0.000 0.473 75 V N 1.586 121.537 119.914 0.063 0.000 2.969 75 V HA 0.785 4.905 4.120 -0.001 0.000 0.304 75 V C -1.513 174.640 176.094 0.099 0.000 1.192 75 V CA -0.295 62.056 62.300 0.086 0.000 0.962 75 V CB 2.436 34.315 31.823 0.093 0.000 1.045 75 V HN 0.989 nan 8.190 nan 0.000 0.428 76 S N 4.776 120.549 115.700 0.123 0.000 2.546 76 S HA 0.796 5.266 4.470 -0.001 0.000 0.274 76 S C -1.957 172.784 174.600 0.236 0.000 1.121 76 S CA -0.481 57.805 58.200 0.143 0.000 0.887 76 S CB 1.904 65.156 63.200 0.087 0.000 1.094 76 S HN 0.826 nan 8.310 nan 0.000 0.474 77 Y N 1.265 121.609 120.300 0.073 0.000 2.479 77 Y HA 0.370 4.920 4.550 -0.001 0.000 0.338 77 Y C -1.641 174.309 175.900 0.083 0.000 1.055 77 Y CA -1.062 57.083 58.100 0.074 0.000 1.023 77 Y CB 1.268 39.780 38.460 0.086 0.000 1.287 77 Y HN 0.558 nan 8.280 nan 0.000 0.447 78 D N 4.559 124.683 120.400 -0.460 0.000 2.325 78 D HA 0.405 5.045 4.640 -0.001 0.000 0.251 78 D C -1.051 175.004 176.300 -0.408 0.000 1.196 78 D CA 0.501 54.303 54.000 -0.331 0.000 0.866 78 D CB 1.680 42.312 40.800 -0.279 0.000 1.101 78 D HN 0.331 nan 8.370 nan 0.000 0.476 79 V N 2.626 122.498 119.914 -0.070 0.000 2.817 79 V HA 0.149 4.269 4.120 -0.001 0.000 0.303 79 V C -1.611 174.567 176.094 0.139 0.000 1.151 79 V CA -0.843 61.477 62.300 0.034 0.000 0.929 79 V CB 2.489 34.417 31.823 0.174 0.000 1.030 79 V HN 0.327 nan 8.190 nan 0.000 0.427 80 D N 5.556 125.993 120.400 0.061 0.000 2.441 80 D HA 0.295 4.935 4.640 -0.001 0.000 0.221 80 D C 1.186 177.479 176.300 -0.012 0.000 1.156 80 D CA -0.111 53.919 54.000 0.049 0.000 0.896 80 D CB 1.117 41.903 40.800 -0.024 0.000 1.028 80 D HN 0.599 nan 8.370 nan 0.000 0.509 81 L N 2.306 123.520 121.223 -0.015 0.000 2.353 81 L HA -0.143 4.196 4.340 -0.001 0.000 0.220 81 L C 1.233 177.954 176.870 -0.248 0.000 1.133 81 L CA 0.703 55.483 54.840 -0.100 0.000 0.798 81 L CB -0.110 41.844 42.059 -0.174 0.000 0.922 81 L HN 0.253 nan 8.230 nan 0.000 0.445 82 D N 0.173 120.288 120.400 -0.475 0.000 2.218 82 D HA -0.155 4.485 4.640 -0.001 0.000 0.204 82 D C 1.466 177.360 176.300 -0.678 0.000 0.976 82 D CA 1.081 54.415 54.000 -1.110 0.000 0.853 82 D CB -0.174 40.081 40.800 -0.908 0.000 0.939 82 D HN 0.387 nan 8.370 nan 0.000 0.481 83 N N -1.161 117.353 118.700 -0.310 0.000 2.280 83 N HA 0.076 4.815 4.740 -0.001 0.000 0.192 83 N C 0.831 176.312 175.510 -0.048 0.000 1.109 83 N CA -0.023 52.936 53.050 -0.151 0.000 0.855 83 N CB 1.084 39.512 38.487 -0.098 0.000 0.974 83 N HN -0.015 nan 8.380 nan 0.000 0.482 84 V N -0.211 119.687 119.914 -0.027 0.000 3.013 84 V HA 0.265 4.384 4.120 -0.001 0.000 0.238 84 V C 0.463 176.621 176.094 0.106 0.000 1.161 84 V CA 0.483 62.813 62.300 0.049 0.000 1.170 84 V CB 0.357 32.218 31.823 0.062 0.000 0.917 84 V HN 0.080 nan 8.190 nan 0.000 0.478 85 L N 1.570 122.886 121.223 0.156 0.000 2.334 85 L HA 0.492 4.831 4.340 -0.001 0.000 0.270 85 L C -2.258 174.905 176.870 0.489 0.000 1.018 85 L CA -1.854 53.150 54.840 0.273 0.000 0.811 85 L CB 1.994 44.220 42.059 0.278 0.000 1.271 85 L HN 0.065 nan 8.230 nan 0.000 0.443 86 P HA 0.021 nan 4.420 nan 0.000 0.275 86 P C -0.066 177.320 177.300 0.143 0.000 1.270 86 P CA -0.251 63.031 63.100 0.303 0.000 0.791 86 P CB 0.835 32.633 31.700 0.163 0.000 1.089 87 E N -0.832 119.184 120.200 -0.307 0.000 2.158 87 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 87 E C -0.318 175.910 176.600 -0.620 0.000 0.982 87 E CA 0.576 56.352 56.400 -1.041 0.000 0.823 87 E CB 0.113 29.210 29.700 -1.005 0.000 0.766 87 E HN 0.379 nan 8.360 nan 0.000 0.468 88 W N 0.870 122.020 121.300 -0.250 0.000 2.471 88 W HA 0.351 5.011 4.660 -0.000 0.000 0.318 88 W C -0.360 176.111 176.519 -0.080 0.000 1.034 88 W CA -0.803 56.444 57.345 -0.163 0.000 1.224 88 W CB 1.453 30.794 29.460 -0.199 0.000 1.335 88 W HN -0.208 nan 8.180 nan 0.000 0.452 89 V N 0.502 120.507 119.914 0.152 0.000 3.119 89 V HA 0.708 4.827 4.120 -0.001 0.000 0.311 89 V C -0.737 175.396 176.094 0.065 0.000 1.259 89 V CA -1.721 60.632 62.300 0.088 0.000 1.067 89 V CB 2.191 34.039 31.823 0.041 0.000 1.123 89 V HN 0.507 nan 8.190 nan 0.000 0.463 90 R N -0.202 120.297 120.500 -0.002 0.000 2.744 90 R HA 0.825 5.164 4.340 -0.001 0.000 0.279 90 R C -1.320 174.866 176.300 -0.189 0.000 0.977 90 R CA -0.515 55.556 56.100 -0.048 0.000 0.906 90 R CB 2.370 32.648 30.300 -0.037 0.000 1.197 90 R HN 1.006 nan 8.270 nan 0.000 0.463 91 V N -0.947 118.812 119.914 -0.259 0.000 2.815 91 V HA 1.030 5.150 4.120 -0.001 0.000 0.314 91 V C -0.009 175.816 176.094 -0.447 0.000 1.064 91 V CA -0.381 61.618 62.300 -0.501 0.000 0.952 91 V CB 1.692 33.211 31.823 -0.507 0.000 1.020 91 V HN 0.923 nan 8.190 nan 0.000 0.439 92 G N 1.698 109.925 108.800 -0.956 0.000 2.554 92 G HA2 0.610 4.570 3.960 -0.001 0.000 0.306 92 G HA3 0.610 4.570 3.960 -0.001 0.000 0.306 92 G C -1.985 172.389 174.900 -0.878 0.000 1.320 92 G CA -0.989 43.691 45.100 -0.700 0.000 0.800 92 G HN 0.864 nan 8.290 nan 0.000 0.481 93 L N 0.598 121.451 121.223 -0.617 0.000 2.365 93 L HA 0.758 5.098 4.340 -0.001 0.000 0.273 93 L C -0.122 176.675 176.870 -0.122 0.000 1.000 93 L CA -0.845 53.693 54.840 -0.504 0.000 0.819 93 L CB 2.153 43.699 42.059 -0.856 0.000 1.284 93 L HN 0.568 nan 8.230 nan 0.000 0.418 94 S N 1.627 117.303 115.700 -0.040 0.000 2.570 94 S HA 0.954 5.424 4.470 -0.001 0.000 0.286 94 S C -1.206 173.338 174.600 -0.094 0.000 1.099 94 S CA -0.244 57.929 58.200 -0.045 0.000 0.913 94 S CB 2.028 65.175 63.200 -0.089 0.000 1.085 94 S HN 0.781 nan 8.310 nan 0.000 0.480 95 A N 1.821 124.589 122.820 -0.086 0.000 2.604 95 A HA 0.862 5.181 4.320 -0.001 0.000 0.295 95 A C -0.716 176.842 177.584 -0.043 0.000 1.067 95 A CA -0.403 51.600 52.037 -0.057 0.000 0.683 95 A CB 1.295 20.264 19.000 -0.052 0.000 1.281 95 A HN 1.572 nan 8.150 nan 0.000 0.407 96 S N -0.436 115.254 115.700 -0.016 0.000 2.638 96 S HA 0.949 5.419 4.470 -0.001 0.000 0.274 96 S C -0.449 174.160 174.600 0.014 0.000 1.157 96 S CA 0.053 58.247 58.200 -0.010 0.000 0.826 96 S CB 1.606 64.797 63.200 -0.016 0.000 1.139 96 S HN 2.161 nan 8.310 nan 0.000 0.474 97 T N -2.346 112.213 114.554 0.010 0.000 2.864 97 T HA 0.893 5.242 4.350 -0.001 0.000 0.299 97 T C 0.292 174.994 174.700 0.004 0.000 1.166 97 T CA -0.244 61.869 62.100 0.022 0.000 1.007 97 T CB 1.249 70.131 68.868 0.024 0.000 1.219 97 T HN 1.287 nan 8.240 nan 0.000 0.506 98 G N -0.092 108.711 108.800 0.004 0.000 3.324 98 G HA2 0.472 4.431 3.960 -0.001 0.000 0.188 98 G HA3 0.472 4.431 3.960 -0.001 0.000 0.188 98 G C 0.245 175.116 174.900 -0.048 0.000 1.384 98 G CA -0.417 44.669 45.100 -0.023 0.000 0.841 98 G HN 0.656 nan 8.290 nan 0.000 0.758 99 L N -0.331 120.842 121.223 -0.083 0.000 2.109 99 L HA 0.354 4.693 4.340 -0.001 0.000 0.207 99 L C 0.544 177.233 176.870 -0.302 0.000 1.086 99 L CA 0.914 55.633 54.840 -0.202 0.000 0.760 99 L CB -0.423 41.479 42.059 -0.263 0.000 0.910 99 L HN 0.341 nan 8.230 nan 0.000 0.437 100 Y N -0.392 119.860 120.300 -0.080 0.000 2.432 100 Y HA 0.481 5.030 4.550 -0.001 0.000 0.322 100 Y C 0.372 176.265 175.900 -0.011 0.000 1.246 100 Y CA -0.821 57.263 58.100 -0.027 0.000 1.268 100 Y CB 0.796 39.256 38.460 0.000 0.000 1.276 100 Y HN -0.048 nan 8.280 nan 0.000 0.499 101 K N -0.207 120.302 120.400 0.182 0.000 2.466 101 K HA 0.777 5.096 4.320 -0.001 0.000 0.277 101 K C -1.751 174.919 176.600 0.117 0.000 1.039 101 K CA -1.128 55.226 56.287 0.112 0.000 0.904 101 K CB 3.151 35.686 32.500 0.058 0.000 1.506 101 K HN 0.737 nan 8.250 nan 0.000 0.441 102 E N -0.417 119.840 120.200 0.094 0.000 2.417 102 E HA 0.180 4.529 4.350 -0.001 0.000 0.280 102 E C -1.475 175.176 176.600 0.085 0.000 1.112 102 E CA -1.067 55.393 56.400 0.099 0.000 0.863 102 E CB 1.303 31.077 29.700 0.124 0.000 1.346 102 E HN 0.710 nan 8.360 nan 0.000 0.443 103 T N -0.647 113.963 114.554 0.095 0.000 2.882 103 T HA 0.489 4.839 4.350 -0.001 0.000 0.287 103 T C -0.350 174.416 174.700 0.110 0.000 0.992 103 T CA -0.760 61.391 62.100 0.085 0.000 1.076 103 T CB 0.295 69.214 68.868 0.085 0.000 0.961 103 T HN 0.485 nan 8.240 nan 0.000 0.490 104 N N 1.520 120.268 118.700 0.081 0.000 2.904 104 N HA 0.304 5.043 4.740 -0.001 0.000 0.257 104 N C -1.045 174.503 175.510 0.063 0.000 1.363 104 N CA -0.599 52.502 53.050 0.085 0.000 0.856 104 N CB 1.140 39.647 38.487 0.034 0.000 1.166 104 N HN 0.599 nan 8.380 nan 0.000 0.499 105 T N 1.484 116.109 114.554 0.117 0.000 2.799 105 T HA 0.392 4.741 4.350 -0.001 0.000 0.286 105 T C 0.094 174.881 174.700 0.144 0.000 0.973 105 T CA -0.347 61.808 62.100 0.091 0.000 1.035 105 T CB 1.138 70.070 68.868 0.107 0.000 0.932 105 T HN 0.115 nan 8.240 nan 0.000 0.469 106 I N 4.280 124.884 120.570 0.056 0.000 2.362 106 I HA 0.247 4.417 4.170 -0.001 0.000 0.289 106 I C 0.304 176.539 176.117 0.197 0.000 0.994 106 I CA -0.648 60.730 61.300 0.131 0.000 1.158 106 I CB 1.465 39.439 38.000 -0.044 0.000 1.315 106 I HN 0.516 nan 8.210 nan 0.000 0.451 107 L N 4.353 125.766 121.223 0.317 0.000 2.354 107 L HA 0.132 4.471 4.340 -0.001 0.000 0.212 107 L C 0.832 177.988 176.870 0.476 0.000 1.091 107 L CA 0.749 55.792 54.840 0.338 0.000 0.828 107 L CB -0.203 41.991 42.059 0.225 0.000 0.973 107 L HN 0.814 nan 8.230 nan 0.000 0.461 108 S N -2.898 113.130 115.700 0.545 0.000 2.567 108 S HA 0.527 4.996 4.470 -0.001 0.000 0.270 108 S C -2.063 172.976 174.600 0.732 0.000 1.152 108 S CA -0.814 57.725 58.200 0.565 0.000 0.835 108 S CB 1.509 64.917 63.200 0.346 0.000 1.115 108 S HN 0.088 nan 8.310 nan 0.000 0.459 109 W N 2.300 123.910 121.300 0.516 0.000 3.624 109 W HA 0.687 5.346 4.660 -0.001 0.000 0.312 109 W C -1.433 175.363 176.519 0.461 0.000 1.203 109 W CA -0.021 57.654 57.345 0.550 0.000 1.225 109 W CB 1.391 31.244 29.460 0.656 0.000 1.321 109 W HN 1.403 nan 8.180 nan 0.000 0.506 110 S N 4.696 120.590 115.700 0.323 0.000 2.595 110 S HA 0.904 5.373 4.470 -0.001 0.000 0.281 110 S C -1.697 172.709 174.600 -0.324 0.000 1.117 110 S CA -0.651 57.444 58.200 -0.175 0.000 0.873 110 S CB 2.738 65.919 63.200 -0.032 0.000 1.108 110 S HN 0.802 nan 8.310 nan 0.000 0.477 111 F N 0.301 119.624 119.950 -1.046 0.000 2.641 111 F HA 0.684 5.211 4.527 -0.001 0.000 0.308 111 F C -1.490 173.959 175.800 -0.585 0.000 1.105 111 F CA 0.002 57.494 58.000 -0.847 0.000 0.964 111 F CB 2.144 40.379 39.000 -1.275 0.000 1.294 111 F HN 0.787 nan 8.300 nan 0.000 0.442 112 T N 3.177 117.170 114.554 -0.935 0.000 3.109 112 T HA 0.549 4.899 4.350 -0.001 0.000 0.311 112 T C -1.367 172.912 174.700 -0.703 0.000 1.011 112 T CA -0.820 60.950 62.100 -0.550 0.000 1.026 112 T CB 1.363 70.101 68.868 -0.217 0.000 1.047 112 T HN 0.696 nan 8.240 nan 0.000 0.448 113 S N 2.538 117.980 115.700 -0.429 0.000 2.542 113 S HA 0.898 5.367 4.470 -0.001 0.000 0.293 113 S C -1.247 173.323 174.600 -0.051 0.000 1.089 113 S CA -1.103 56.988 58.200 -0.182 0.000 0.961 113 S CB 2.037 65.237 63.200 0.000 0.000 1.062 113 S HN 0.859 nan 8.310 nan 0.000 0.483 114 K N 1.563 121.953 120.400 -0.017 0.000 2.543 114 K HA 0.597 4.916 4.320 -0.001 0.000 0.255 114 K C -1.865 174.727 176.600 -0.013 0.000 0.934 114 K CA -0.868 55.408 56.287 -0.018 0.000 0.810 114 K CB 1.303 33.780 32.500 -0.038 0.000 1.315 114 K HN 0.581 nan 8.250 nan 0.000 0.433 115 L N 2.265 123.469 121.223 -0.032 0.000 2.329 115 L HA 0.470 4.810 4.340 -0.001 0.000 0.279 115 L C -0.785 176.071 176.870 -0.023 0.000 1.014 115 L CA -1.002 53.810 54.840 -0.046 0.000 0.814 115 L CB 1.835 43.814 42.059 -0.133 0.000 1.257 115 L HN 0.609 nan 8.230 nan 0.000 0.424 116 K N 1.875 122.271 120.400 -0.006 0.000 2.484 116 K HA 0.300 4.620 4.320 -0.001 0.000 0.226 116 K C -0.544 176.068 176.600 0.020 0.000 1.031 116 K CA -0.152 56.145 56.287 0.017 0.000 1.026 116 K CB 1.397 33.915 32.500 0.031 0.000 1.412 116 K HN 0.360 nan 8.250 nan 0.000 0.492 117 S N 1.700 117.408 115.700 0.015 0.000 2.552 117 S HA -0.074 4.395 4.470 -0.001 0.000 0.289 117 S C 1.241 175.853 174.600 0.019 0.000 1.304 117 S CA -0.133 58.077 58.200 0.017 0.000 1.063 117 S CB 0.095 63.306 63.200 0.018 0.000 0.848 117 S HN 0.789 nan 8.310 nan 0.000 0.499 118 N N 2.411 121.121 118.700 0.016 0.000 2.228 118 N HA -0.212 4.528 4.740 -0.001 0.000 0.199 118 N C 0.146 175.651 175.510 -0.009 0.000 0.985 118 N CA 1.477 54.531 53.050 0.007 0.000 0.909 118 N CB -0.464 38.027 38.487 0.007 0.000 1.020 118 N HN 0.356 nan 8.380 nan 0.000 0.472 119 S N 0.491 116.185 115.700 -0.009 0.000 2.533 119 S HA 0.073 4.543 4.470 -0.001 0.000 0.282 119 S C 0.479 175.040 174.600 -0.065 0.000 1.304 119 S CA -0.063 58.118 58.200 -0.031 0.000 1.063 119 S CB 0.658 63.850 63.200 -0.013 0.000 0.881 119 S HN 0.477 nan 8.310 nan 0.000 0.493 120 T N 2.412 116.879 114.554 -0.146 0.000 2.479 120 T HA -0.159 4.191 4.350 -0.001 0.000 0.213 120 T C 0.019 174.476 174.700 -0.405 0.000 1.207 120 T CA 0.116 61.992 62.100 -0.373 0.000 3.737 120 T CB -1.213 67.436 68.868 -0.365 0.000 0.696 120 T HN 0.825 nan 8.240 nan 0.000 0.242 121 H N -1.168 117.899 119.070 -0.005 0.000 3.031 121 H HA -0.112 4.443 4.556 -0.001 0.000 0.293 121 H C 0.168 175.494 175.328 -0.002 0.000 1.305 121 H CA 0.642 56.686 56.048 -0.006 0.000 1.162 121 H CB -2.367 27.390 29.762 -0.008 0.000 1.341 121 H HN 0.787 nan 8.280 nan 0.000 0.413 122 E N 1.122 121.373 120.200 0.086 0.000 2.545 122 E HA 0.070 4.419 4.350 -0.001 0.000 0.271 122 E C 0.110 176.739 176.600 0.049 0.000 1.508 122 E CA -0.006 56.427 56.400 0.056 0.000 1.774 122 E CB 0.194 29.915 29.700 0.034 0.000 1.460 122 E HN 0.265 nan 8.360 nan 0.000 0.449 123 T N 1.535 116.123 114.554 0.056 0.000 2.919 123 T HA 0.134 4.484 4.350 -0.001 0.000 0.302 123 T C 0.105 174.821 174.700 0.027 0.000 1.031 123 T CA -0.124 61.994 62.100 0.030 0.000 1.127 123 T CB 0.484 69.361 68.868 0.015 0.000 0.952 123 T HN 0.123 nan 8.240 nan 0.000 0.540 124 N N 0.814 119.525 118.700 0.017 0.000 2.269 124 N HA 0.742 5.482 4.740 -0.001 0.000 0.304 124 N C -1.034 174.492 175.510 0.026 0.000 1.072 124 N CA -0.572 52.498 53.050 0.035 0.000 0.802 124 N CB 1.994 40.506 38.487 0.041 0.000 1.348 124 N HN 0.805 nan 8.380 nan 0.000 0.484 125 A N 0.790 123.637 122.820 0.046 0.000 2.556 125 A HA 0.810 5.129 4.320 -0.001 0.000 0.294 125 A C -1.882 175.751 177.584 0.082 0.000 1.091 125 A CA -0.478 51.583 52.037 0.040 0.000 0.704 125 A CB 1.297 20.302 19.000 0.007 0.000 1.300 125 A HN 0.530 nan 8.150 nan 0.000 0.406 126 L N 0.772 122.046 121.223 0.086 0.000 2.431 126 L HA 0.841 5.181 4.340 -0.001 0.000 0.266 126 L C -1.236 175.692 176.870 0.096 0.000 0.978 126 L CA -0.077 54.847 54.840 0.140 0.000 0.822 126 L CB 2.143 44.344 42.059 0.237 0.000 1.310 126 L HN 0.980 nan 8.230 nan 0.000 0.409 127 H N 3.961 123.007 119.070 -0.039 0.000 2.947 127 H HA 0.696 5.252 4.556 -0.001 0.000 0.354 127 H C -1.840 173.384 175.328 -0.173 0.000 1.085 127 H CA -0.595 55.346 56.048 -0.178 0.000 1.253 127 H CB 1.306 30.969 29.762 -0.165 0.000 1.757 127 H HN 0.534 nan 8.280 nan 0.000 0.523 128 F N 3.200 122.521 119.950 -1.048 0.000 2.599 128 F HA 0.695 5.221 4.527 -0.001 0.000 0.311 128 F C -1.628 173.452 175.800 -1.200 0.000 1.076 128 F CA -1.383 55.953 58.000 -1.105 0.000 0.937 128 F CB 1.806 40.037 39.000 -1.282 0.000 1.282 128 F HN 0.588 nan 8.300 nan 0.000 0.460 129 M N 3.632 122.775 119.600 -0.761 0.000 2.284 129 M HA 0.610 5.090 4.480 -0.001 0.000 0.281 129 M C -2.589 173.377 176.300 -0.558 0.000 1.083 129 M CA -0.250 54.737 55.300 -0.522 0.000 0.965 129 M CB 1.713 34.154 32.600 -0.265 0.000 1.717 129 M HN 0.642 nan 8.290 nan 0.000 0.479 130 F N 3.886 123.797 119.950 -0.065 0.000 2.445 130 F HA 0.462 4.988 4.527 -0.001 0.000 0.348 130 F C 0.691 176.380 175.800 -0.184 0.000 1.125 130 F CA -0.642 57.207 58.000 -0.252 0.000 0.983 130 F CB 1.196 39.852 39.000 -0.574 0.000 1.198 130 F HN 0.603 nan 8.300 nan 0.000 0.436 131 N N 2.093 120.796 118.700 0.006 0.000 2.205 131 N HA 0.042 4.781 4.740 -0.001 0.000 0.201 131 N C -0.497 175.039 175.510 0.044 0.000 1.128 131 N CA 0.284 53.371 53.050 0.063 0.000 0.867 131 N CB 0.858 39.379 38.487 0.057 0.000 0.996 131 N HN 0.705 nan 8.380 nan 0.000 0.503 132 Q N -0.275 119.469 119.800 -0.092 0.000 2.503 132 Q HA 0.276 4.616 4.340 -0.001 0.000 0.268 132 Q C -1.940 173.932 176.000 -0.213 0.000 0.982 132 Q CA -0.454 55.339 55.803 -0.017 0.000 0.907 132 Q CB 1.104 29.869 28.738 0.046 0.000 1.467 132 Q HN -0.125 nan 8.270 nan 0.000 0.394 133 F N 1.202 121.225 119.950 0.121 0.000 2.495 133 F HA 0.544 5.071 4.527 -0.001 0.000 0.327 133 F C 0.378 176.213 175.800 0.058 0.000 1.103 133 F CA -0.504 57.541 58.000 0.074 0.000 0.949 133 F CB 2.241 41.256 39.000 0.025 0.000 1.142 133 F HN 0.525 nan 8.300 nan 0.000 0.457 134 S N 1.406 117.227 115.700 0.202 0.000 2.687 134 S HA 0.349 4.819 4.470 -0.001 0.000 0.283 134 S C 0.914 175.579 174.600 0.108 0.000 1.170 134 S CA -0.944 57.332 58.200 0.127 0.000 1.008 134 S CB 1.770 65.023 63.200 0.088 0.000 1.026 134 S HN 0.780 nan 8.310 nan 0.000 0.541 135 K N -0.283 120.161 120.400 0.073 0.000 2.280 135 K HA -0.117 4.203 4.320 -0.001 0.000 0.202 135 K C -0.351 176.272 176.600 0.038 0.000 1.047 135 K CA 1.428 57.745 56.287 0.050 0.000 0.942 135 K CB -0.094 32.428 32.500 0.037 0.000 0.739 135 K HN 0.721 nan 8.250 nan 0.000 0.457 136 D N 0.574 120.998 120.400 0.040 0.000 2.405 136 D HA 0.041 4.681 4.640 -0.001 0.000 0.264 136 D C -1.518 174.800 176.300 0.031 0.000 1.240 136 D CA -0.373 53.641 54.000 0.024 0.000 0.893 136 D CB 0.914 41.722 40.800 0.012 0.000 1.198 136 D HN -0.111 nan 8.370 nan 0.000 0.514 137 Q N 2.519 122.345 119.800 0.044 0.000 2.681 137 Q HA 0.214 4.553 4.340 -0.001 0.000 0.222 137 Q C 0.658 176.668 176.000 0.017 0.000 1.258 137 Q CA -0.049 55.789 55.803 0.058 0.000 1.014 137 Q CB 0.505 29.303 28.738 0.100 0.000 1.384 137 Q HN 0.245 nan 8.270 nan 0.000 0.570 138 K N 1.126 121.514 120.400 -0.020 0.000 2.519 138 K HA -0.118 4.201 4.320 -0.001 0.000 0.196 138 K C -0.065 176.429 176.600 -0.177 0.000 1.041 138 K CA 1.168 57.396 56.287 -0.098 0.000 0.954 138 K CB 0.332 32.754 32.500 -0.129 0.000 0.774 138 K HN 0.584 nan 8.250 nan 0.000 0.480 139 D N -0.157 120.195 120.400 -0.080 0.000 2.342 139 D HA 0.059 4.698 4.640 -0.001 0.000 0.221 139 D C 0.102 176.370 176.300 -0.053 0.000 1.101 139 D CA 0.031 53.955 54.000 -0.127 0.000 0.837 139 D CB 0.054 40.857 40.800 0.005 0.000 0.938 139 D HN 0.013 nan 8.370 nan 0.000 0.508 140 L N 0.225 121.463 121.223 0.025 0.000 2.354 140 L HA 0.497 4.836 4.340 -0.001 0.000 0.269 140 L C -0.412 176.512 176.870 0.090 0.000 1.005 140 L CA -1.135 53.743 54.840 0.064 0.000 0.819 140 L CB 2.649 44.736 42.059 0.047 0.000 1.311 140 L HN -0.176 nan 8.230 nan 0.000 0.423 141 I N 3.766 124.382 120.570 0.077 0.000 2.306 141 I HA 0.296 4.465 4.170 -0.001 0.000 0.288 141 I C -0.434 175.698 176.117 0.026 0.000 1.036 141 I CA -0.300 61.032 61.300 0.053 0.000 1.221 141 I CB 1.002 38.998 38.000 -0.007 0.000 1.385 141 I HN 0.309 nan 8.210 nan 0.000 0.472 142 L N 7.153 128.384 121.223 0.013 0.000 2.292 142 L HA 0.430 4.770 4.340 -0.001 0.000 0.284 142 L C -0.123 176.737 176.870 -0.016 0.000 1.065 142 L CA -0.375 54.459 54.840 -0.010 0.000 0.806 142 L CB 0.857 42.903 42.059 -0.021 0.000 1.175 142 L HN 0.567 nan 8.230 nan 0.000 0.431 143 Q N 1.468 121.253 119.800 -0.025 0.000 2.394 143 Q HA 0.612 4.952 4.340 -0.001 0.000 0.273 143 Q C 0.413 176.387 176.000 -0.043 0.000 1.089 143 Q CA -0.221 55.563 55.803 -0.032 0.000 0.812 143 Q CB 2.528 31.246 28.738 -0.034 0.000 1.353 143 Q HN 0.819 nan 8.270 nan 0.000 0.438 144 G N 2.035 110.809 108.800 -0.043 0.000 2.556 144 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.283 144 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.283 144 G C -0.097 174.779 174.900 -0.040 0.000 1.177 144 G CA 0.316 45.389 45.100 -0.045 0.000 0.978 144 G HN 0.741 nan 8.290 nan 0.000 0.554 145 D N 2.131 122.506 120.400 -0.042 0.000 2.328 145 D HA 0.441 5.081 4.640 -0.001 0.000 0.226 145 D C 1.367 177.642 176.300 -0.042 0.000 1.066 145 D CA 0.891 54.869 54.000 -0.037 0.000 0.861 145 D CB -0.155 40.625 40.800 -0.033 0.000 0.912 145 D HN 0.844 nan 8.370 nan 0.000 0.521 146 A N 1.015 123.804 122.820 -0.052 0.000 2.462 146 A HA 0.469 4.789 4.320 -0.001 0.000 0.243 146 A C 0.758 178.306 177.584 -0.060 0.000 1.076 146 A CA 0.064 52.061 52.037 -0.067 0.000 0.773 146 A CB 0.237 19.189 19.000 -0.081 0.000 1.010 146 A HN 0.171 nan 8.150 nan 0.000 0.493 147 T N -1.014 113.497 114.554 -0.072 0.000 2.889 147 T HA 0.740 5.090 4.350 -0.001 0.000 0.315 147 T C -0.303 174.349 174.700 -0.079 0.000 1.291 147 T CA -0.043 62.023 62.100 -0.056 0.000 1.028 147 T CB 1.362 70.210 68.868 -0.034 0.000 1.235 147 T HN 1.314 nan 8.240 nan 0.000 0.491 148 T N -2.141 112.384 114.554 -0.048 0.000 2.905 148 T HA 0.754 5.104 4.350 -0.001 0.000 0.283 148 T C 1.268 175.985 174.700 0.028 0.000 1.031 148 T CA -0.118 61.962 62.100 -0.033 0.000 1.002 148 T CB 0.999 69.881 68.868 0.024 0.000 1.200 148 T HN 2.255 nan 8.240 nan 0.000 0.560 149 G N 0.862 109.712 108.800 0.083 0.000 2.205 149 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.261 149 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.261 149 G C 0.359 175.298 174.900 0.064 0.000 0.980 149 G CA 0.342 45.493 45.100 0.086 0.000 0.632 149 G HN 1.590 nan 8.290 nan 0.000 0.533 150 T N -0.957 113.623 114.554 0.044 0.000 3.462 150 T HA 0.436 4.785 4.350 -0.001 0.000 0.257 150 T C 0.462 175.195 174.700 0.054 0.000 1.015 150 T CA 0.770 62.891 62.100 0.036 0.000 1.135 150 T CB 0.555 69.431 68.868 0.014 0.000 1.061 150 T HN 0.788 nan 8.240 nan 0.000 0.772 151 D N 1.492 121.930 120.400 0.063 0.000 3.091 151 D HA -0.137 4.503 4.640 -0.001 0.000 0.216 151 D C 1.244 177.604 176.300 0.100 0.000 1.129 151 D CA 1.748 55.791 54.000 0.071 0.000 0.913 151 D CB -1.345 39.495 40.800 0.066 0.000 1.101 151 D HN 1.171 nan 8.370 nan 0.000 0.426 152 G N -1.211 107.660 108.800 0.118 0.000 2.143 152 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.249 152 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.249 152 G C 0.170 175.231 174.900 0.268 0.000 0.981 152 G CA 0.303 45.507 45.100 0.173 0.000 0.665 152 G HN 0.513 nan 8.290 nan 0.000 0.528 153 N N -0.730 118.084 118.700 0.189 0.000 2.525 153 N HA 0.717 5.457 4.740 -0.001 0.000 0.288 153 N C -0.643 174.815 175.510 -0.088 0.000 1.242 153 N CA -0.685 52.451 53.050 0.144 0.000 0.905 153 N CB 1.711 40.251 38.487 0.089 0.000 1.258 153 N HN 0.349 nan 8.380 nan 0.000 0.551 154 L N 0.735 121.736 121.223 -0.370 0.000 2.305 154 L HA 0.394 4.734 4.340 -0.001 0.000 0.284 154 L C -0.669 176.049 176.870 -0.254 0.000 1.013 154 L CA -0.231 54.298 54.840 -0.519 0.000 0.819 154 L CB 0.802 42.217 42.059 -1.074 0.000 1.227 154 L HN 0.288 nan 8.230 nan 0.000 0.417 155 E N 6.056 126.159 120.200 -0.161 0.000 2.055 155 E HA 0.200 4.549 4.350 -0.001 0.000 0.274 155 E C 0.743 177.284 176.600 -0.098 0.000 0.949 155 E CA -0.174 56.172 56.400 -0.089 0.000 0.775 155 E CB 1.640 31.311 29.700 -0.047 0.000 1.097 155 E HN 0.787 nan 8.360 nan 0.000 0.404 156 L N 1.467 122.632 121.223 -0.097 0.000 2.141 156 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 156 L C 1.335 178.166 176.870 -0.064 0.000 1.094 156 L CA 1.165 55.946 54.840 -0.098 0.000 0.763 156 L CB -0.192 41.800 42.059 -0.111 0.000 0.908 156 L HN 0.405 nan 8.230 nan 0.000 0.437 157 T N -3.219 111.311 114.554 -0.040 0.000 2.924 157 T HA 0.406 4.756 4.350 -0.001 0.000 0.291 157 T C -0.203 174.487 174.700 -0.017 0.000 1.045 157 T CA -0.922 61.162 62.100 -0.026 0.000 1.015 157 T CB 2.190 71.050 68.868 -0.013 0.000 1.103 157 T HN -0.052 nan 8.240 nan 0.000 0.496 158 R N 0.698 121.188 120.500 -0.015 0.000 2.522 158 R HA 0.471 4.810 4.340 -0.001 0.000 0.284 158 R C -0.996 175.303 176.300 -0.001 0.000 1.032 158 R CA -0.012 56.082 56.100 -0.011 0.000 1.049 158 R CB -0.075 30.218 30.300 -0.013 0.000 0.956 158 R HN 0.569 nan 8.270 nan 0.000 0.422 159 V N 3.555 123.470 119.914 0.001 0.000 2.876 159 V HA 0.313 4.433 4.120 -0.001 0.000 0.312 159 V C -0.218 175.880 176.094 0.006 0.000 1.085 159 V CA -0.787 61.518 62.300 0.008 0.000 0.945 159 V CB 2.181 34.012 31.823 0.013 0.000 1.017 159 V HN 1.038 nan 8.190 nan 0.000 0.428 160 S N 1.538 117.243 115.700 0.007 0.000 2.669 160 S HA 0.222 4.692 4.470 -0.001 0.000 0.270 160 S C 1.357 175.962 174.600 0.008 0.000 1.225 160 S CA 0.128 58.331 58.200 0.005 0.000 0.991 160 S CB 1.271 64.473 63.200 0.004 0.000 0.987 160 S HN 1.053 nan 8.310 nan 0.000 0.552 161 S N 1.217 116.921 115.700 0.007 0.000 2.419 161 S HA -0.189 4.281 4.470 -0.001 0.000 0.233 161 S C 1.237 175.843 174.600 0.011 0.000 1.016 161 S CA 1.314 59.519 58.200 0.009 0.000 0.974 161 S CB -1.067 62.138 63.200 0.007 0.000 0.786 161 S HN 0.791 nan 8.310 nan 0.000 0.492 162 N N 1.949 120.655 118.700 0.010 0.000 2.166 162 N HA 0.201 4.941 4.740 -0.001 0.000 0.186 162 N C 1.384 176.903 175.510 0.015 0.000 1.019 162 N CA 1.301 54.357 53.050 0.011 0.000 0.856 162 N CB -0.493 37.999 38.487 0.010 0.000 0.993 162 N HN 0.669 nan 8.380 nan 0.000 0.426 163 G N -1.183 107.627 108.800 0.017 0.000 2.175 163 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.182 163 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.182 163 G C -0.268 174.647 174.900 0.024 0.000 1.003 163 G CA 0.105 45.218 45.100 0.022 0.000 0.666 163 G HN 0.467 nan 8.290 nan 0.000 0.506 164 S N 1.368 117.080 115.700 0.020 0.000 2.508 164 S HA 0.776 5.245 4.470 -0.001 0.000 0.284 164 S C -1.975 172.637 174.600 0.020 0.000 1.192 164 S CA -1.470 56.743 58.200 0.021 0.000 1.070 164 S CB 2.710 65.920 63.200 0.016 0.000 1.004 164 S HN 0.301 nan 8.310 nan 0.000 0.493 165 P HA 0.134 nan 4.420 nan 0.000 0.270 165 P C -0.999 176.310 177.300 0.015 0.000 1.223 165 P CA -0.241 62.875 63.100 0.026 0.000 0.785 165 P CB 0.462 32.186 31.700 0.041 0.000 0.923 166 Q N 0.114 119.920 119.800 0.010 0.000 2.345 166 Q HA 0.548 4.888 4.340 -0.001 0.000 0.268 166 Q C 0.442 176.441 176.000 -0.002 0.000 1.054 166 Q CA -0.662 55.140 55.803 -0.001 0.000 0.835 166 Q CB 2.182 30.916 28.738 -0.006 0.000 1.339 166 Q HN 0.562 nan 8.270 nan 0.000 0.447 167 G N -0.191 108.601 108.800 -0.013 0.000 2.547 167 G HA2 0.341 4.301 3.960 -0.001 0.000 0.291 167 G HA3 0.341 4.301 3.960 -0.001 0.000 0.291 167 G C -0.287 174.600 174.900 -0.022 0.000 1.211 167 G CA -0.461 44.627 45.100 -0.019 0.000 0.950 167 G HN 0.624 nan 8.290 nan 0.000 0.504 168 S N -1.541 114.144 115.700 -0.024 0.000 3.631 168 S HA -0.169 4.301 4.470 -0.001 0.000 0.366 168 S C 0.359 174.946 174.600 -0.023 0.000 0.993 168 S CA 0.984 59.168 58.200 -0.026 0.000 1.167 168 S CB -1.425 61.757 63.200 -0.030 0.000 0.909 168 S HN 0.926 nan 8.310 nan 0.000 0.478 169 S N 0.268 115.957 115.700 -0.019 0.000 2.503 169 S HA 0.811 5.280 4.470 -0.001 0.000 0.301 169 S C -0.286 174.297 174.600 -0.028 0.000 1.087 169 S CA -0.309 57.878 58.200 -0.022 0.000 1.042 169 S CB 1.381 64.571 63.200 -0.016 0.000 1.043 169 S HN 0.795 nan 8.310 nan 0.000 0.489 170 V N 0.912 120.803 119.914 -0.038 0.000 2.808 170 V HA 1.007 5.126 4.120 -0.001 0.000 0.308 170 V C -0.011 176.048 176.094 -0.057 0.000 1.099 170 V CA -0.675 61.594 62.300 -0.052 0.000 0.920 170 V CB 1.242 33.026 31.823 -0.065 0.000 1.014 170 V HN 1.059 nan 8.190 nan 0.000 0.425 171 G N 2.716 111.476 108.800 -0.067 0.000 2.766 171 G HA2 0.744 4.703 3.960 -0.001 0.000 0.297 171 G HA3 0.744 4.703 3.960 -0.001 0.000 0.297 171 G C -1.411 173.443 174.900 -0.077 0.000 1.431 171 G CA -0.935 44.124 45.100 -0.068 0.000 1.042 171 G HN 0.760 nan 8.290 nan 0.000 0.542 172 R N -0.208 120.254 120.500 -0.064 0.000 2.888 172 R HA 0.873 5.212 4.340 -0.001 0.000 0.266 172 R C -0.717 175.562 176.300 -0.034 0.000 1.020 172 R CA -0.774 55.305 56.100 -0.034 0.000 0.963 172 R CB 2.621 32.932 30.300 0.019 0.000 1.197 172 R HN 0.838 nan 8.270 nan 0.000 0.481 173 A N 1.833 124.628 122.820 -0.042 0.000 2.427 173 A HA 0.706 5.026 4.320 -0.001 0.000 0.298 173 A C -1.663 175.940 177.584 0.032 0.000 1.036 173 A CA -0.561 51.461 52.037 -0.025 0.000 0.701 173 A CB 1.025 19.973 19.000 -0.086 0.000 1.250 173 A HN 0.390 nan 8.150 nan 0.000 0.412 174 L N 1.782 123.067 121.223 0.103 0.000 2.381 174 L HA 0.567 4.906 4.340 -0.001 0.000 0.268 174 L C -0.351 176.626 176.870 0.179 0.000 0.997 174 L CA -0.325 54.593 54.840 0.130 0.000 0.818 174 L CB 1.662 43.738 42.059 0.028 0.000 1.310 174 L HN 0.714 nan 8.230 nan 0.000 0.416 175 F N 1.051 121.013 119.950 0.020 0.000 2.518 175 F HA 0.019 4.546 4.527 -0.000 0.000 0.359 175 F C 1.101 176.858 175.800 -0.072 0.000 1.118 175 F CA 0.171 58.060 58.000 -0.184 0.000 1.287 175 F CB 0.478 39.151 39.000 -0.545 0.000 1.132 175 F HN 0.518 nan 8.300 nan 0.000 0.587 176 Y N 4.048 123.825 120.300 -0.870 0.000 2.224 176 Y HA 0.033 4.582 4.550 -0.001 0.000 0.289 176 Y C 1.153 176.782 175.900 -0.451 0.000 1.146 176 Y CA 1.383 59.127 58.100 -0.594 0.000 1.182 176 Y CB -0.417 37.700 38.460 -0.573 0.000 0.983 176 Y HN 0.568 nan 8.280 nan 0.000 0.524 177 A N 0.602 123.140 122.820 -0.469 0.000 2.310 177 A HA 0.453 4.773 4.320 -0.001 0.000 0.299 177 A C -2.483 175.143 177.584 0.069 0.000 1.147 177 A CA -1.551 50.426 52.037 -0.099 0.000 0.818 177 A CB -0.090 18.957 19.000 0.079 0.000 1.096 177 A HN 0.123 nan 8.150 nan 0.000 0.495 178 P HA 0.312 nan 4.420 nan 0.000 0.271 178 P C -0.893 176.657 177.300 0.417 0.000 1.218 178 P CA -0.052 63.168 63.100 0.200 0.000 0.780 178 P CB 0.891 32.660 31.700 0.116 0.000 0.901 179 V N 2.659 122.787 119.914 0.356 0.000 2.459 179 V HA 0.205 4.325 4.120 -0.001 0.000 0.295 179 V C 0.082 176.209 176.094 0.056 0.000 1.029 179 V CA -0.507 61.957 62.300 0.274 0.000 0.874 179 V CB 1.127 33.073 31.823 0.205 0.000 0.985 179 V HN 0.571 nan 8.190 nan 0.000 0.438 180 H N 3.538 122.365 119.070 -0.406 0.000 2.969 180 H HA 0.258 4.814 4.556 -0.001 0.000 0.269 180 H C 0.734 175.807 175.328 -0.425 0.000 1.223 180 H CA -0.561 54.892 56.048 -0.992 0.000 1.400 180 H CB 0.955 29.986 29.762 -1.218 0.000 1.500 180 H HN 0.662 nan 8.280 nan 0.000 0.486 181 I N 6.122 126.604 120.570 -0.146 0.000 2.333 181 I HA -0.055 4.114 4.170 -0.001 0.000 0.246 181 I C 0.323 176.507 176.117 0.112 0.000 1.106 181 I CA 0.700 62.023 61.300 0.038 0.000 1.411 181 I CB 0.086 38.158 38.000 0.120 0.000 1.082 181 I HN 0.578 nan 8.210 nan 0.000 0.420 182 W N -0.483 120.796 121.300 -0.034 0.000 3.060 182 W HA 0.698 5.358 4.660 -0.000 0.000 0.346 182 W C -0.792 175.657 176.519 -0.116 0.000 1.194 182 W CA -0.680 56.637 57.345 -0.046 0.000 1.105 182 W CB 0.970 30.450 29.460 0.033 0.000 1.487 182 W HN -0.120 nan 8.180 nan 0.000 0.592 183 E N -0.154 120.271 120.200 0.375 0.000 2.389 183 E HA 0.134 4.483 4.350 -0.001 0.000 0.281 183 E C 0.406 177.197 176.600 0.319 0.000 1.072 183 E CA 0.064 56.598 56.400 0.223 0.000 0.845 183 E CB 1.973 31.607 29.700 -0.110 0.000 1.239 183 E HN 0.412 nan 8.360 nan 0.000 0.434 184 S N 0.473 116.344 115.700 0.285 0.000 2.368 184 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 184 S C 1.387 176.056 174.600 0.115 0.000 1.029 184 S CA 1.498 59.818 58.200 0.200 0.000 0.988 184 S CB -0.181 63.131 63.200 0.186 0.000 0.838 184 S HN 0.380 nan 8.310 nan 0.000 0.462 185 S N 2.018 117.772 115.700 0.090 0.000 2.603 185 S HA 0.512 4.982 4.470 -0.001 0.000 0.220 185 S C 0.712 175.337 174.600 0.041 0.000 0.967 185 S CA 0.202 58.436 58.200 0.057 0.000 0.920 185 S CB -0.357 62.873 63.200 0.051 0.000 0.773 185 S HN 0.752 nan 8.310 nan 0.000 0.529 186 A N 1.106 123.953 122.820 0.045 0.000 2.366 186 A HA 0.540 4.860 4.320 -0.001 0.000 0.272 186 A C 1.031 178.636 177.584 0.035 0.000 1.135 186 A CA -0.503 51.551 52.037 0.030 0.000 0.804 186 A CB 0.449 19.463 19.000 0.024 0.000 1.064 186 A HN 0.149 nan 8.150 nan 0.000 0.499 187 V N 2.497 122.425 119.914 0.024 0.000 2.878 187 V HA 0.020 4.139 4.120 -0.001 0.000 0.250 187 V C 0.136 176.237 176.094 0.012 0.000 1.075 187 V CA 1.369 63.680 62.300 0.018 0.000 1.096 187 V CB 0.100 31.934 31.823 0.018 0.000 0.724 187 V HN 0.683 nan 8.190 nan 0.000 0.467 188 V N -0.679 119.243 119.914 0.013 0.000 2.697 188 V HA 0.831 4.950 4.120 -0.001 0.000 0.300 188 V C -0.593 175.510 176.094 0.015 0.000 1.115 188 V CA -0.554 61.748 62.300 0.003 0.000 0.912 188 V CB 1.190 33.006 31.823 -0.013 0.000 1.024 188 V HN 0.107 nan 8.190 nan 0.000 0.431 189 A N 3.372 126.216 122.820 0.040 0.000 2.374 189 A HA 1.079 5.399 4.320 -0.001 0.000 0.317 189 A C -0.124 177.514 177.584 0.090 0.000 1.094 189 A CA -0.100 51.985 52.037 0.080 0.000 0.765 189 A CB 2.014 21.104 19.000 0.150 0.000 1.268 189 A HN 1.779 nan 8.150 nan 0.000 0.438 190 S N -0.139 115.621 115.700 0.101 0.000 2.587 190 S HA 0.846 5.316 4.470 -0.001 0.000 0.269 190 S C -0.907 173.761 174.600 0.113 0.000 1.154 190 S CA -0.586 57.647 58.200 0.056 0.000 0.824 190 S CB 1.076 64.238 63.200 -0.063 0.000 1.118 190 S HN 2.001 nan 8.310 nan 0.000 0.462 191 F N -1.030 118.929 119.950 0.014 0.000 2.686 191 F HA 0.908 5.434 4.527 -0.001 0.000 0.311 191 F C -1.122 174.577 175.800 -0.169 0.000 1.128 191 F CA -0.794 57.110 58.000 -0.160 0.000 0.946 191 F CB 1.423 40.370 39.000 -0.088 0.000 1.336 191 F HN 0.904 nan 8.300 nan 0.000 0.457 192 E N 1.394 121.586 120.200 -0.013 0.000 2.321 192 E HA 0.738 5.087 4.350 -0.001 0.000 0.278 192 E C -1.929 174.638 176.600 -0.054 0.000 0.902 192 E CA -0.998 55.348 56.400 -0.091 0.000 0.758 192 E CB 2.247 31.866 29.700 -0.135 0.000 1.213 192 E HN 1.155 nan 8.360 nan 0.000 0.426 193 A N 2.441 125.234 122.820 -0.045 0.000 2.401 193 A HA 0.858 5.178 4.320 -0.001 0.000 0.310 193 A C -1.025 176.585 177.584 0.045 0.000 1.075 193 A CA -0.506 51.545 52.037 0.023 0.000 0.746 193 A CB 2.199 21.020 19.000 -0.299 0.000 1.277 193 A HN 0.456 nan 8.150 nan 0.000 0.425 194 T N 1.645 116.370 114.554 0.285 0.000 3.032 194 T HA 0.640 4.989 4.350 -0.001 0.000 0.312 194 T C -1.185 173.844 174.700 0.547 0.000 1.078 194 T CA -0.209 62.090 62.100 0.332 0.000 1.028 194 T CB 0.758 69.809 68.868 0.305 0.000 1.091 194 T HN 1.165 nan 8.240 nan 0.000 0.457 195 F N -0.513 119.594 119.950 0.262 0.000 2.619 195 F HA 0.816 5.343 4.527 -0.001 0.000 0.308 195 F C -0.350 175.619 175.800 0.280 0.000 1.097 195 F CA -1.140 57.042 58.000 0.304 0.000 0.953 195 F CB 1.035 40.177 39.000 0.237 0.000 1.287 195 F HN 0.522 nan 8.300 nan 0.000 0.446 196 T N 0.785 115.566 114.554 0.379 0.000 2.855 196 T HA 0.832 5.181 4.350 -0.001 0.000 0.281 196 T C -0.944 173.964 174.700 0.347 0.000 1.007 196 T CA -0.525 61.673 62.100 0.163 0.000 1.009 196 T CB 1.584 70.497 68.868 0.075 0.000 0.983 196 T HN 0.927 nan 8.240 nan 0.000 0.455 197 F N 0.867 120.919 119.950 0.171 0.000 2.650 197 F HA 0.872 5.399 4.527 -0.001 0.000 0.320 197 F C -1.800 174.109 175.800 0.180 0.000 1.091 197 F CA -2.020 56.108 58.000 0.214 0.000 0.962 197 F CB 1.467 40.638 39.000 0.285 0.000 1.363 197 F HN 0.605 nan 8.300 nan 0.000 0.482 198 L N 2.981 124.408 121.223 0.340 0.000 2.471 198 L HA 0.589 4.928 4.340 -0.001 0.000 0.263 198 L C -1.681 175.376 176.870 0.311 0.000 0.985 198 L CA -0.732 54.255 54.840 0.245 0.000 0.868 198 L CB 1.065 43.212 42.059 0.147 0.000 1.203 198 L HN 0.679 nan 8.230 nan 0.000 0.429 199 I N 4.411 125.214 120.570 0.389 0.000 2.321 199 I HA 0.436 4.605 4.170 -0.001 0.000 0.291 199 I C -0.186 176.056 176.117 0.208 0.000 0.998 199 I CA -0.378 61.109 61.300 0.312 0.000 1.227 199 I CB 1.308 39.541 38.000 0.388 0.000 1.368 199 I HN 0.562 nan 8.210 nan 0.000 0.466 200 K N 4.507 124.997 120.400 0.151 0.000 2.443 200 K HA 0.606 4.926 4.320 -0.001 0.000 0.252 200 K C -1.242 175.413 176.600 0.092 0.000 0.933 200 K CA -0.435 55.915 56.287 0.105 0.000 0.792 200 K CB 1.930 34.484 32.500 0.089 0.000 1.185 200 K HN 0.521 nan 8.250 nan 0.000 0.425 201 S N 3.725 119.471 115.700 0.077 0.000 2.547 201 S HA 0.502 4.971 4.470 -0.001 0.000 0.281 201 S C -2.146 172.487 174.600 0.056 0.000 1.118 201 S CA -1.397 56.848 58.200 0.075 0.000 0.947 201 S CB 1.410 64.666 63.200 0.095 0.000 1.053 201 S HN 0.657 nan 8.310 nan 0.000 0.482 202 P HA 0.171 nan 4.420 nan 0.000 0.239 202 P C -0.289 177.030 177.300 0.032 0.000 1.188 202 P CA 0.265 63.385 63.100 0.034 0.000 0.794 202 P CB -0.173 31.544 31.700 0.028 0.000 0.937 203 D N -0.405 120.027 120.400 0.053 0.000 2.432 203 D HA 0.111 4.750 4.640 -0.001 0.000 0.258 203 D C 1.396 177.715 176.300 0.032 0.000 1.146 203 D CA -0.486 53.550 54.000 0.059 0.000 1.015 203 D CB 0.188 41.050 40.800 0.104 0.000 1.107 203 D HN -0.196 nan 8.370 nan 0.000 0.529 204 S N -1.107 114.583 115.700 -0.017 0.000 2.392 204 S HA -0.226 4.244 4.470 -0.001 0.000 0.232 204 S C 0.413 174.715 174.600 -0.497 0.000 1.041 204 S CA 0.996 59.044 58.200 -0.253 0.000 1.026 204 S CB -0.812 62.213 63.200 -0.292 0.000 0.845 204 S HN 0.634 nan 8.310 nan 0.000 0.465 205 H N 0.791 119.918 119.070 0.095 0.000 2.947 205 H HA 0.541 5.097 4.556 -0.001 0.000 0.354 205 H C -3.173 172.199 175.328 0.073 0.000 1.085 205 H CA -2.258 53.786 56.048 -0.006 0.000 1.253 205 H CB 1.560 31.214 29.762 -0.180 0.000 1.757 205 H HN 0.141 nan 8.280 nan 0.000 0.523 206 P HA 0.539 nan 4.420 nan 0.000 0.276 206 P C -1.018 176.410 177.300 0.212 0.000 1.252 206 P CA -0.406 62.804 63.100 0.184 0.000 0.802 206 P CB 1.086 32.866 31.700 0.133 0.000 1.035 207 A N 0.727 123.661 122.820 0.191 0.000 2.594 207 A HA 0.414 4.734 4.320 -0.001 0.000 0.296 207 A C -0.482 177.175 177.584 0.121 0.000 1.061 207 A CA -0.366 51.771 52.037 0.167 0.000 0.689 207 A CB 0.785 19.855 19.000 0.117 0.000 1.280 207 A HN 0.468 nan 8.150 nan 0.000 0.406 208 D N 0.100 120.560 120.400 0.099 0.000 2.473 208 D HA 0.408 5.048 4.640 -0.001 0.000 0.230 208 D C 0.728 177.098 176.300 0.117 0.000 1.097 208 D CA 1.434 55.501 54.000 0.112 0.000 0.861 208 D CB 1.518 42.361 40.800 0.072 0.000 1.114 208 D HN 1.340 nan 8.370 nan 0.000 0.500 209 G N 0.613 109.473 108.800 0.099 0.000 2.361 209 G HA2 0.208 4.167 3.960 -0.001 0.000 0.305 209 G HA3 0.208 4.167 3.960 -0.001 0.000 0.305 209 G C -1.693 173.232 174.900 0.041 0.000 1.367 209 G CA -0.881 44.276 45.100 0.094 0.000 0.951 209 G HN 0.001 nan 8.290 nan 0.000 0.615 210 I N 0.081 120.654 120.570 0.006 0.000 2.846 210 I HA 0.819 4.988 4.170 -0.001 0.000 0.307 210 I C 0.289 176.385 176.117 -0.036 0.000 1.053 210 I CA -1.050 60.223 61.300 -0.046 0.000 1.050 210 I CB 2.258 40.203 38.000 -0.093 0.000 1.239 210 I HN 1.187 nan 8.210 nan 0.000 0.439 211 A N 3.215 126.007 122.820 -0.047 0.000 2.540 211 A HA 0.602 4.921 4.320 -0.001 0.000 0.297 211 A C -1.591 176.019 177.584 0.043 0.000 1.056 211 A CA -0.379 51.679 52.037 0.035 0.000 0.700 211 A CB 1.262 20.291 19.000 0.048 0.000 1.280 211 A HN 0.528 nan 8.150 nan 0.000 0.398 212 F N 3.491 123.426 119.950 -0.025 0.000 2.404 212 F HA 0.769 5.295 4.527 -0.001 0.000 0.345 212 F C -0.671 175.176 175.800 0.078 0.000 1.110 212 F CA -1.142 56.810 58.000 -0.081 0.000 1.130 212 F CB 0.634 39.674 39.000 0.067 0.000 1.129 212 F HN 0.608 nan 8.300 nan 0.000 0.500 213 F N 5.126 124.537 119.950 -0.898 0.000 2.626 213 F HA 0.801 5.328 4.527 -0.001 0.000 0.311 213 F C -1.997 173.358 175.800 -0.741 0.000 1.088 213 F CA -1.686 55.925 58.000 -0.649 0.000 0.949 213 F CB 1.152 39.934 39.000 -0.363 0.000 1.322 213 F HN 0.253 nan 8.300 nan 0.000 0.461 214 I N 2.691 123.102 120.570 -0.266 0.000 2.418 214 I HA 0.597 4.767 4.170 -0.001 0.000 0.287 214 I C -0.579 175.580 176.117 0.071 0.000 1.008 214 I CA -0.498 60.663 61.300 -0.232 0.000 1.104 214 I CB 1.999 39.890 38.000 -0.181 0.000 1.264 214 I HN 0.887 nan 8.210 nan 0.000 0.438 215 S N 4.156 119.912 115.700 0.095 0.000 2.732 215 S HA 0.525 4.994 4.470 -0.001 0.000 0.293 215 S C -0.842 173.805 174.600 0.078 0.000 1.159 215 S CA -1.116 57.167 58.200 0.138 0.000 0.847 215 S CB 1.484 64.831 63.200 0.245 0.000 1.169 215 S HN 0.640 nan 8.310 nan 0.000 0.501 216 N N 0.776 119.514 118.700 0.063 0.000 2.492 216 N HA 0.057 4.797 4.740 -0.001 0.000 0.262 216 N C 1.310 176.839 175.510 0.032 0.000 1.202 216 N CA -0.566 52.514 53.050 0.051 0.000 0.926 216 N CB 0.247 38.757 38.487 0.039 0.000 1.078 216 N HN 0.584 nan 8.380 nan 0.000 0.454 217 I N 1.228 121.813 120.570 0.024 0.000 2.161 217 I HA -0.331 3.839 4.170 -0.001 0.000 0.246 217 I C 1.309 177.403 176.117 -0.037 0.000 1.048 217 I CA 1.858 63.151 61.300 -0.011 0.000 1.314 217 I CB -0.933 37.049 38.000 -0.030 0.000 1.014 217 I HN 0.689 nan 8.210 nan 0.000 0.418 218 D N 0.143 120.524 120.400 -0.032 0.000 2.434 218 D HA 0.011 4.651 4.640 -0.001 0.000 0.232 218 D C 0.720 176.998 176.300 -0.036 0.000 1.166 218 D CA -0.034 53.940 54.000 -0.043 0.000 0.830 218 D CB 0.125 40.899 40.800 -0.043 0.000 0.960 218 D HN 0.113 nan 8.370 nan 0.000 0.497 219 S N -0.096 115.591 115.700 -0.022 0.000 2.568 219 S HA 0.249 4.718 4.470 -0.001 0.000 0.282 219 S C -0.122 174.445 174.600 -0.055 0.000 1.338 219 S CA -0.027 58.151 58.200 -0.037 0.000 1.045 219 S CB 0.927 64.124 63.200 -0.005 0.000 0.873 219 S HN 0.217 nan 8.310 nan 0.000 0.516 220 S N 2.203 117.851 115.700 -0.087 0.000 2.618 220 S HA 0.509 4.979 4.470 -0.001 0.000 0.277 220 S C -0.769 173.754 174.600 -0.129 0.000 1.138 220 S CA -0.750 57.397 58.200 -0.088 0.000 0.844 220 S CB 0.903 64.062 63.200 -0.068 0.000 1.127 220 S HN 0.740 nan 8.310 nan 0.000 0.474 221 I N 3.141 123.638 120.570 -0.122 0.000 2.517 221 I HA 0.201 4.370 4.170 -0.001 0.000 0.285 221 I C -2.127 173.921 176.117 -0.114 0.000 1.106 221 I CA -1.496 59.718 61.300 -0.143 0.000 1.402 221 I CB 0.306 38.236 38.000 -0.117 0.000 1.399 221 I HN 0.343 nan 8.210 nan 0.000 0.535 222 P HA 0.092 nan 4.420 nan 0.000 0.271 222 P C -0.563 176.699 177.300 -0.063 0.000 1.218 222 P CA -0.211 62.839 63.100 -0.084 0.000 0.780 222 P CB 0.530 32.181 31.700 -0.082 0.000 0.901 223 S N 1.548 117.221 115.700 -0.045 0.000 2.549 223 S HA 0.331 4.801 4.470 -0.001 0.000 0.286 223 S C 1.501 176.083 174.600 -0.030 0.000 1.314 223 S CA 0.919 59.098 58.200 -0.036 0.000 1.062 223 S CB -0.314 62.870 63.200 -0.028 0.000 0.865 223 S HN 0.913 nan 8.310 nan 0.000 0.498 224 G N 2.222 111.005 108.800 -0.030 0.000 2.155 224 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.257 224 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.257 224 G C 0.543 175.430 174.900 -0.022 0.000 0.983 224 G CA 0.420 45.507 45.100 -0.023 0.000 0.676 224 G HN 1.147 nan 8.290 nan 0.000 0.528 225 S N 0.311 115.991 115.700 -0.034 0.000 2.859 225 S HA 0.424 4.893 4.470 -0.001 0.000 0.245 225 S C 1.070 175.649 174.600 -0.035 0.000 1.008 225 S CA 0.775 58.955 58.200 -0.033 0.000 1.089 225 S CB -0.337 62.825 63.200 -0.064 0.000 0.798 225 S HN 1.314 nan 8.310 nan 0.000 0.477 226 T N -2.177 112.361 114.554 -0.027 0.000 2.770 226 T HA 0.697 5.046 4.350 -0.001 0.000 0.281 226 T C 1.259 175.952 174.700 -0.012 0.000 0.981 226 T CA -0.087 61.998 62.100 -0.025 0.000 0.955 226 T CB 0.277 69.129 68.868 -0.025 0.000 1.060 226 T HN 1.161 nan 8.240 nan 0.000 0.531 227 G N 1.792 110.586 108.800 -0.009 0.000 2.583 227 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.292 227 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.292 227 G C 0.752 175.663 174.900 0.018 0.000 1.203 227 G CA 0.826 45.923 45.100 -0.004 0.000 0.987 227 G HN 1.252 nan 8.290 nan 0.000 0.554 228 R N 0.683 121.200 120.500 0.028 0.000 2.328 228 R HA 0.271 4.611 4.340 -0.001 0.000 0.207 228 R C 2.143 178.492 176.300 0.083 0.000 1.056 228 R CA 1.715 57.855 56.100 0.065 0.000 1.016 228 R CB -0.369 29.976 30.300 0.074 0.000 0.872 228 R HN 0.461 nan 8.270 nan 0.000 0.471 229 L N 0.960 122.224 121.223 0.069 0.000 2.592 229 L HA 0.226 4.565 4.340 -0.001 0.000 0.227 229 L C 0.454 177.369 176.870 0.075 0.000 1.127 229 L CA -0.108 54.797 54.840 0.107 0.000 0.884 229 L CB -0.181 41.926 42.059 0.080 0.000 1.065 229 L HN 0.194 nan 8.230 nan 0.000 0.457 230 L N 0.635 121.878 121.223 0.034 0.000 4.111 230 L HA -0.329 4.011 4.340 -0.001 0.000 0.428 230 L C 1.258 178.060 176.870 -0.114 0.000 1.149 230 L CA 0.522 55.352 54.840 -0.017 0.000 0.981 230 L CB -2.392 39.679 42.059 0.020 0.000 1.914 230 L HN 0.576 nan 8.230 nan 0.000 1.016 231 G N -1.205 107.519 108.800 -0.127 0.000 2.168 231 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.257 231 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.257 231 G C 0.634 175.321 174.900 -0.354 0.000 0.997 231 G CA 0.575 45.558 45.100 -0.196 0.000 0.708 231 G HN 0.454 nan 8.290 nan 0.000 0.520 232 L N -2.442 118.516 121.223 -0.443 0.000 2.653 232 L HA 0.480 4.820 4.340 -0.001 0.000 0.230 232 L C 0.625 176.925 176.870 -0.949 0.000 1.055 232 L CA 0.126 54.459 54.840 -0.845 0.000 0.880 232 L CB 0.241 41.605 42.059 -1.158 0.000 1.195 232 L HN 0.125 nan 8.230 nan 0.000 0.492 233 F N -0.117 119.760 119.950 -0.120 0.000 2.561 233 F HA 0.418 4.945 4.527 -0.001 0.000 0.321 233 F C -1.620 174.140 175.800 -0.066 0.000 1.065 233 F CA -2.105 55.845 58.000 -0.084 0.000 0.934 233 F CB 0.580 39.544 39.000 -0.059 0.000 1.215 233 F HN -0.312 nan 8.300 nan 0.000 0.471 234 P HA 0.022 nan 4.420 nan 0.000 0.220 234 P C -0.660 176.674 177.300 0.056 0.000 1.154 234 P CA 1.028 64.162 63.100 0.057 0.000 0.830 234 P CB 0.342 32.065 31.700 0.038 0.000 0.803 235 D N -1.273 119.170 120.400 0.071 0.000 2.566 235 D HA 0.485 5.125 4.640 -0.001 0.000 0.254 235 D C -0.495 175.817 176.300 0.021 0.000 1.090 235 D CA -1.161 52.860 54.000 0.035 0.000 1.034 235 D CB 0.254 41.063 40.800 0.015 0.000 1.434 235 D HN -0.087 nan 8.370 nan 0.000 0.509 236 A N 0.075 122.892 122.820 -0.005 0.000 2.833 236 A HA 0.294 4.614 4.320 -0.001 0.000 0.293 236 A C -0.241 177.306 177.584 -0.062 0.000 1.338 236 A CA -0.487 51.529 52.037 -0.034 0.000 0.959 236 A CB -1.385 17.608 19.000 -0.012 0.000 1.094 236 A HN 0.481 nan 8.150 nan 0.000 0.569 237 N N 0.000 118.658 118.700 -0.070 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667