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 3d4k_1_B 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 D N 0.659 121.055 120.400 -0.007 0.000 2.384 2 D HA 0.493 5.133 4.640 -0.000 0.000 0.244 2 D C -0.175 176.136 176.300 0.019 0.000 1.251 2 D CA 0.653 54.647 54.000 -0.010 0.000 0.961 2 D CB 0.569 41.333 40.800 -0.060 0.000 1.116 2 D HN 0.396 nan 8.370 nan 0.000 0.484 3 T N 1.240 115.813 114.554 0.032 0.000 2.772 3 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 3 T C -0.144 174.589 174.700 0.055 0.000 0.994 3 T CA -0.590 61.550 62.100 0.067 0.000 0.951 3 T CB 0.587 69.506 68.868 0.084 0.000 0.933 3 T HN 0.105 nan 8.240 nan 0.000 0.447 4 I N 3.552 124.167 120.570 0.076 0.000 2.545 4 I HA 0.528 4.698 4.170 -0.000 0.000 0.292 4 I C -0.484 175.722 176.117 0.148 0.000 1.040 4 I CA -0.988 60.337 61.300 0.042 0.000 1.068 4 I CB 1.980 39.836 38.000 -0.239 0.000 1.251 4 I HN 0.306 nan 8.210 nan 0.000 0.424 5 V N 4.828 124.820 119.914 0.130 0.000 2.531 5 V HA 0.897 5.017 4.120 -0.000 0.000 0.301 5 V C -0.070 176.122 176.094 0.163 0.000 1.034 5 V CA -0.346 62.051 62.300 0.162 0.000 0.865 5 V CB 1.788 33.694 31.823 0.139 0.000 0.995 5 V HN 0.967 nan 8.190 nan 0.000 0.424 6 A N 4.218 127.161 122.820 0.204 0.000 2.602 6 A HA 0.915 5.235 4.320 -0.000 0.000 0.290 6 A C -1.659 176.069 177.584 0.240 0.000 1.114 6 A CA -0.573 51.590 52.037 0.210 0.000 0.683 6 A CB 2.168 21.265 19.000 0.162 0.000 1.281 6 A HN 0.608 nan 8.150 nan 0.000 0.416 7 V N 1.960 122.041 119.914 0.279 0.000 2.378 7 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 7 V C -0.316 175.880 176.094 0.170 0.000 1.016 7 V CA -0.332 62.111 62.300 0.239 0.000 0.840 7 V CB 1.218 33.227 31.823 0.309 0.000 0.994 7 V HN 0.975 nan 8.190 nan 0.000 0.431 8 E N 5.260 125.516 120.200 0.094 0.000 2.191 8 E HA 0.666 5.016 4.350 -0.000 0.000 0.274 8 E C -1.339 175.208 176.600 -0.089 0.000 0.948 8 E CA -0.969 55.448 56.400 0.029 0.000 0.802 8 E CB 2.022 31.753 29.700 0.051 0.000 1.137 8 E HN 0.358 nan 8.360 nan 0.000 0.397 9 L N 3.069 124.200 121.223 -0.154 0.000 2.426 9 L HA 0.214 4.553 4.340 -0.000 0.000 0.255 9 L C -0.615 176.231 176.870 -0.040 0.000 1.080 9 L CA -0.291 54.327 54.840 -0.370 0.000 0.960 9 L CB 0.633 42.322 42.059 -0.617 0.000 1.326 9 L HN 0.620 nan 8.230 nan 0.000 0.441 10 D N 0.628 120.989 120.400 -0.065 0.000 2.352 10 D HA 0.066 4.706 4.640 -0.000 0.000 0.245 10 D C 1.312 177.695 176.300 0.139 0.000 1.224 10 D CA 0.168 54.126 54.000 -0.069 0.000 0.879 10 D CB 1.240 41.739 40.800 -0.501 0.000 1.057 10 D HN 0.568 nan 8.370 nan 0.000 0.491 11 T N 1.171 115.879 114.554 0.257 0.000 3.067 11 T HA -0.017 4.333 4.350 -0.000 0.000 0.257 11 T C 0.697 175.541 174.700 0.240 0.000 1.105 11 T CA 0.216 62.460 62.100 0.240 0.000 1.104 11 T CB -0.091 68.911 68.868 0.223 0.000 0.925 11 T HN 0.365 nan 8.240 nan 0.000 0.498 12 Y N 3.649 124.021 120.300 0.121 0.000 2.328 12 Y HA 0.463 5.013 4.550 -0.000 0.000 0.333 12 Y C -2.796 173.185 175.900 0.136 0.000 0.958 12 Y CA -3.003 55.171 58.100 0.124 0.000 1.167 12 Y CB 1.932 40.478 38.460 0.142 0.000 1.151 12 Y HN -0.040 nan 8.280 nan 0.000 0.470 13 P HA 0.134 nan 4.420 nan 0.000 0.276 13 P C -1.396 175.704 177.300 -0.334 0.000 1.253 13 P CA -0.055 62.895 63.100 -0.250 0.000 0.766 13 P CB 0.715 32.267 31.700 -0.248 0.000 0.845 14 N N 1.503 120.160 118.700 -0.073 0.000 3.044 14 N HA 0.086 4.826 4.740 -0.000 0.000 0.254 14 N C 1.417 176.899 175.510 -0.047 0.000 1.253 14 N CA -0.288 52.762 53.050 -0.000 0.000 0.944 14 N CB 0.407 38.957 38.487 0.106 0.000 1.217 14 N HN 0.358 nan 8.380 nan 0.000 0.498 15 T N -2.326 112.171 114.554 -0.096 0.000 2.897 15 T HA -0.231 4.119 4.350 -0.000 0.000 0.271 15 T C 1.368 176.027 174.700 -0.069 0.000 1.084 15 T CA 1.247 63.284 62.100 -0.105 0.000 1.123 15 T CB -0.133 68.665 68.868 -0.117 0.000 0.865 15 T HN 0.424 nan 8.240 nan 0.000 0.496 16 D N 2.482 122.859 120.400 -0.040 0.000 2.348 16 D HA -0.084 4.556 4.640 -0.000 0.000 0.216 16 D C 1.602 177.884 176.300 -0.029 0.000 0.970 16 D CA 0.619 54.602 54.000 -0.028 0.000 0.889 16 D CB -0.484 40.311 40.800 -0.009 0.000 0.912 16 D HN 0.794 nan 8.370 nan 0.000 0.524 17 I N -5.152 115.399 120.570 -0.031 0.000 3.856 17 I HA 0.608 4.778 4.170 -0.000 0.000 0.330 17 I C 1.134 177.218 176.117 -0.055 0.000 1.546 17 I CA -0.238 61.040 61.300 -0.036 0.000 1.132 17 I CB 0.795 38.783 38.000 -0.020 0.000 1.157 17 I HN 0.021 nan 8.210 nan 0.000 0.440 18 G N 0.627 109.384 108.800 -0.072 0.000 2.213 18 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 18 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 18 G C -0.167 174.647 174.900 -0.143 0.000 0.991 18 G CA 0.030 45.072 45.100 -0.096 0.000 0.629 18 G HN 0.467 nan 8.290 nan 0.000 0.517 19 D N 2.669 122.983 120.400 -0.142 0.000 2.423 19 D HA 0.404 5.044 4.640 -0.000 0.000 0.238 19 D C -1.336 174.727 176.300 -0.395 0.000 1.142 19 D CA -0.546 53.298 54.000 -0.260 0.000 0.884 19 D CB 1.113 41.850 40.800 -0.106 0.000 1.199 19 D HN 0.282 nan 8.370 nan 0.000 0.438 20 P HA 0.020 nan 4.420 nan 0.000 0.274 20 P C 0.019 176.871 177.300 -0.747 0.000 1.256 20 P CA -0.418 62.224 63.100 -0.763 0.000 0.795 20 P CB 0.628 31.651 31.700 -1.128 0.000 1.038 21 S N 0.957 116.258 115.700 -0.663 0.000 3.033 21 S HA 0.167 4.636 4.470 -0.000 0.000 0.258 21 S C -0.696 173.779 174.600 -0.210 0.000 1.207 21 S CA -0.383 57.605 58.200 -0.353 0.000 1.248 21 S CB -2.012 61.094 63.200 -0.157 0.000 0.932 21 S HN 0.384 nan 8.310 nan 0.000 0.472 22 Y N -3.380 116.911 120.300 -0.014 0.000 2.687 22 Y HA 0.585 5.134 4.550 -0.000 0.000 0.338 22 Y C -3.469 172.551 175.900 0.200 0.000 1.189 22 Y CA -3.076 55.050 58.100 0.045 0.000 1.097 22 Y CB -0.328 38.157 38.460 0.042 0.000 1.342 22 Y HN -0.104 nan 8.280 nan 0.000 0.461 23 P HA 0.172 nan 4.420 nan 0.000 0.267 23 P C -0.715 176.980 177.300 0.658 0.000 1.200 23 P CA 0.929 64.256 63.100 0.379 0.000 0.772 23 P CB 0.254 32.003 31.700 0.082 0.000 0.855 24 H N 0.637 120.022 119.070 0.525 0.000 2.948 24 H HA 0.548 5.104 4.556 -0.000 0.000 0.315 24 H C -0.955 174.591 175.328 0.364 0.000 1.360 24 H CA -1.061 55.287 56.048 0.500 0.000 1.125 24 H CB 0.476 30.459 29.762 0.368 0.000 1.844 24 H HN 0.289 nan 8.280 nan 0.000 0.529 25 I N -0.800 119.912 120.570 0.237 0.000 2.603 25 I HA 0.890 5.059 4.170 -0.000 0.000 0.300 25 I C -0.168 176.030 176.117 0.135 0.000 1.017 25 I CA -0.864 60.434 61.300 -0.003 0.000 1.098 25 I CB 2.203 40.116 38.000 -0.145 0.000 1.279 25 I HN 0.803 nan 8.210 nan 0.000 0.437 26 G N 4.945 113.802 108.800 0.093 0.000 2.692 26 G HA2 0.676 4.636 3.960 -0.000 0.000 0.291 26 G HA3 0.676 4.636 3.960 -0.000 0.000 0.291 26 G C -1.506 173.445 174.900 0.086 0.000 1.423 26 G CA -0.841 44.332 45.100 0.122 0.000 0.843 26 G HN 0.628 nan 8.290 nan 0.000 0.486 27 I N 1.430 122.029 120.570 0.049 0.000 2.330 27 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 27 I C -1.072 175.040 176.117 -0.008 0.000 1.001 27 I CA -0.717 60.614 61.300 0.051 0.000 1.193 27 I CB 1.783 39.813 38.000 0.051 0.000 1.345 27 I HN 0.196 nan 8.210 nan 0.000 0.461 28 D N 7.814 128.260 120.400 0.077 0.000 2.303 28 D HA 0.420 5.060 4.640 -0.000 0.000 0.236 28 D C -0.319 176.057 176.300 0.128 0.000 1.068 28 D CA -0.168 53.880 54.000 0.079 0.000 0.830 28 D CB 2.290 43.209 40.800 0.198 0.000 1.109 28 D HN 0.165 nan 8.370 nan 0.000 0.496 29 I N 2.473 123.077 120.570 0.057 0.000 2.428 29 I HA 0.125 4.295 4.170 -0.000 0.000 0.279 29 I C 0.593 176.766 176.117 0.095 0.000 1.040 29 I CA -0.516 60.850 61.300 0.110 0.000 1.171 29 I CB 0.626 38.697 38.000 0.119 0.000 1.312 29 I HN 0.440 nan 8.210 nan 0.000 0.470 30 K N 1.800 122.318 120.400 0.197 0.000 3.088 30 K HA -0.197 4.123 4.320 -0.000 0.000 0.273 30 K C 0.133 176.737 176.600 0.006 0.000 1.111 30 K CA 0.886 57.302 56.287 0.215 0.000 0.803 30 K CB -0.881 31.693 32.500 0.123 0.000 1.226 30 K HN 0.623 nan 8.250 nan 0.000 0.485 31 S N -0.938 114.553 115.700 -0.347 0.000 2.556 31 S HA 0.260 4.730 4.470 -0.000 0.000 0.280 31 S C 0.115 174.006 174.600 -1.182 0.000 1.141 31 S CA -0.350 57.351 58.200 -0.830 0.000 0.883 31 S CB 2.121 65.107 63.200 -0.356 0.000 1.103 31 S HN 0.138 nan 8.310 nan 0.000 0.453 32 V N 4.296 123.406 119.914 -1.340 0.000 2.970 32 V HA 0.221 4.341 4.120 -0.000 0.000 0.260 32 V C 0.883 176.819 176.094 -0.263 0.000 1.100 32 V CA 1.177 63.088 62.300 -0.648 0.000 1.122 32 V CB -0.509 31.140 31.823 -0.289 0.000 0.721 32 V HN 0.708 nan 8.190 nan 0.000 0.483 33 R N 1.728 122.064 120.500 -0.273 0.000 2.419 33 R HA 0.269 4.609 4.340 -0.000 0.000 0.305 33 R C 0.460 176.675 176.300 -0.141 0.000 1.242 33 R CA -0.055 55.953 56.100 -0.154 0.000 1.105 33 R CB 0.322 30.537 30.300 -0.142 0.000 1.116 33 R HN 0.366 nan 8.270 nan 0.000 0.523 34 S N 2.662 118.309 115.700 -0.089 0.000 2.571 34 S HA -0.054 4.415 4.470 -0.000 0.000 0.298 34 S C 1.240 175.745 174.600 -0.158 0.000 1.280 34 S CA 0.002 58.148 58.200 -0.090 0.000 1.052 34 S CB 0.605 63.800 63.200 -0.007 0.000 0.799 34 S HN 0.446 nan 8.310 nan 0.000 0.501 35 K N 1.072 121.301 120.400 -0.284 0.000 2.305 35 K HA 0.140 4.460 4.320 -0.000 0.000 0.199 35 K C 0.435 176.817 176.600 -0.364 0.000 1.047 35 K CA 0.755 56.777 56.287 -0.441 0.000 0.976 35 K CB -0.077 31.810 32.500 -1.022 0.000 0.765 35 K HN 0.516 nan 8.250 nan 0.000 0.474 36 K N 0.301 120.548 120.400 -0.255 0.000 2.557 36 K HA 0.185 4.505 4.320 -0.000 0.000 0.257 36 K C -1.324 175.279 176.600 0.005 0.000 0.933 36 K CA -0.294 55.946 56.287 -0.078 0.000 0.820 36 K CB 1.494 33.993 32.500 -0.001 0.000 1.330 36 K HN 0.026 nan 8.250 nan 0.000 0.432 37 T N -0.125 114.461 114.554 0.055 0.000 2.865 37 T HA 0.947 5.297 4.350 -0.000 0.000 0.294 37 T C -1.126 173.670 174.700 0.161 0.000 1.119 37 T CA -0.658 61.519 62.100 0.128 0.000 1.007 37 T CB 1.752 70.684 68.868 0.106 0.000 1.225 37 T HN 0.804 nan 8.240 nan 0.000 0.515 38 A N 0.951 123.913 122.820 0.237 0.000 2.547 38 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 38 A C -0.551 177.230 177.584 0.328 0.000 1.056 38 A CA -0.997 51.176 52.037 0.227 0.000 0.688 38 A CB 1.456 20.547 19.000 0.152 0.000 1.282 38 A HN 1.057 nan 8.150 nan 0.000 0.400 39 K N 1.029 121.564 120.400 0.224 0.000 2.484 39 K HA 0.141 4.461 4.320 -0.000 0.000 0.280 39 K C -1.059 175.700 176.600 0.264 0.000 1.013 39 K CA 0.360 56.703 56.287 0.093 0.000 1.029 39 K CB 0.337 32.611 32.500 -0.375 0.000 0.902 39 K HN 0.637 nan 8.250 nan 0.000 0.481 40 W N 5.780 127.160 121.300 0.134 0.000 2.538 40 W HA 0.310 4.970 4.660 -0.000 0.000 0.322 40 W C -1.158 175.447 176.519 0.144 0.000 1.028 40 W CA -1.119 56.310 57.345 0.140 0.000 1.228 40 W CB 0.853 30.408 29.460 0.158 0.000 1.356 40 W HN 0.477 nan 8.180 nan 0.000 0.452 41 N N 7.321 126.022 118.700 0.002 0.000 2.868 41 N HA 0.036 4.776 4.740 -0.000 0.000 0.252 41 N C 0.177 175.442 175.510 -0.409 0.000 1.130 41 N CA -0.150 52.796 53.050 -0.173 0.000 1.026 41 N CB 0.519 38.998 38.487 -0.014 0.000 1.335 41 N HN 0.403 nan 8.380 nan 0.000 0.516 42 M N 1.512 120.557 119.600 -0.925 0.000 2.239 42 M HA 0.018 4.498 4.480 -0.000 0.000 0.348 42 M C -0.325 175.733 176.300 -0.403 0.000 1.239 42 M CA 0.537 55.309 55.300 -0.881 0.000 1.114 42 M CB 0.213 32.040 32.600 -1.289 0.000 1.641 42 M HN 0.322 nan 8.290 nan 0.000 0.453 43 Q N 3.977 123.520 119.800 -0.428 0.000 2.394 43 Q HA 0.259 4.599 4.340 -0.000 0.000 0.259 43 Q C -0.481 175.385 176.000 -0.223 0.000 1.021 43 Q CA -0.550 54.964 55.803 -0.481 0.000 0.805 43 Q CB 0.862 29.063 28.738 -0.895 0.000 1.226 43 Q HN 0.587 nan 8.270 nan 0.000 0.476 44 N N 1.287 119.912 118.700 -0.124 0.000 2.411 44 N HA -0.051 4.689 4.740 -0.000 0.000 0.265 44 N C 0.816 176.312 175.510 -0.023 0.000 1.266 44 N CA 1.769 54.798 53.050 -0.034 0.000 0.889 44 N CB 0.601 39.065 38.487 -0.038 0.000 1.069 44 N HN 0.964 nan 8.380 nan 0.000 0.476 45 G N 2.367 111.189 108.800 0.036 0.000 2.176 45 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 45 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 45 G C -0.237 174.684 174.900 0.036 0.000 0.979 45 G CA 0.108 45.230 45.100 0.037 0.000 0.641 45 G HN 0.570 nan 8.290 nan 0.000 0.530 46 K N 0.396 120.817 120.400 0.035 0.000 2.207 46 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 46 K C 0.195 176.901 176.600 0.176 0.000 0.941 46 K CA -0.860 55.456 56.287 0.048 0.000 0.825 46 K CB 2.413 34.848 32.500 -0.109 0.000 1.119 46 K HN 0.106 nan 8.250 nan 0.000 0.430 47 V N 2.120 122.100 119.914 0.110 0.000 2.470 47 V HA 0.300 4.420 4.120 -0.000 0.000 0.276 47 V C 0.915 176.946 176.094 -0.104 0.000 1.040 47 V CA -0.206 62.089 62.300 -0.007 0.000 1.008 47 V CB 0.726 32.545 31.823 -0.007 0.000 0.990 47 V HN 0.869 nan 8.190 nan 0.000 0.477 48 G N 3.534 111.929 108.800 -0.676 0.000 2.597 48 G HA2 0.715 4.675 3.960 -0.000 0.000 0.317 48 G HA3 0.715 4.675 3.960 -0.000 0.000 0.317 48 G C -0.704 173.592 174.900 -1.006 0.000 1.230 48 G CA -0.492 43.954 45.100 -1.090 0.000 0.996 48 G HN 0.570 nan 8.290 nan 0.000 0.490 49 T N -0.315 113.909 114.554 -0.551 0.000 2.893 49 T HA 0.682 5.032 4.350 -0.000 0.000 0.293 49 T C -0.457 174.141 174.700 -0.170 0.000 1.027 49 T CA -0.144 61.795 62.100 -0.269 0.000 0.988 49 T CB 1.756 70.515 68.868 -0.181 0.000 1.043 49 T HN 0.987 nan 8.240 nan 0.000 0.461 50 A N 2.271 124.889 122.820 -0.337 0.000 2.356 50 A HA 0.716 5.036 4.320 -0.000 0.000 0.310 50 A C -1.136 176.304 177.584 -0.240 0.000 1.075 50 A CA -0.643 51.140 52.037 -0.425 0.000 0.746 50 A CB 0.933 19.367 19.000 -0.942 0.000 1.221 50 A HN 0.998 nan 8.150 nan 0.000 0.443 51 H N 2.270 121.220 119.070 -0.200 0.000 2.609 51 H HA 0.662 5.218 4.556 -0.000 0.000 0.344 51 H C -1.568 173.717 175.328 -0.073 0.000 1.040 51 H CA -0.640 55.340 56.048 -0.115 0.000 1.216 51 H CB 1.014 30.724 29.762 -0.087 0.000 1.529 51 H HN 0.577 nan 8.280 nan 0.000 0.519 52 I N 6.917 127.412 120.570 -0.126 0.000 2.509 52 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 52 I C -0.396 175.561 176.117 -0.267 0.000 1.020 52 I CA -0.753 60.461 61.300 -0.143 0.000 1.088 52 I CB 2.001 40.005 38.000 0.006 0.000 1.267 52 I HN 0.463 nan 8.210 nan 0.000 0.430 53 I N 2.844 123.254 120.570 -0.266 0.000 2.802 53 I HA 0.657 4.827 4.170 -0.000 0.000 0.298 53 I C -1.858 174.071 176.117 -0.313 0.000 1.176 53 I CA -0.935 60.163 61.300 -0.337 0.000 1.025 53 I CB 2.460 40.230 38.000 -0.384 0.000 1.243 53 I HN 0.610 nan 8.210 nan 0.000 0.424 54 Y N 4.151 124.035 120.300 -0.693 0.000 2.519 54 Y HA 0.599 5.149 4.550 -0.000 0.000 0.336 54 Y C -1.854 173.751 175.900 -0.492 0.000 1.089 54 Y CA -0.582 57.127 58.100 -0.651 0.000 1.025 54 Y CB 1.997 39.839 38.460 -1.030 0.000 1.318 54 Y HN 0.941 nan 8.280 nan 0.000 0.452 55 N N 0.569 118.665 118.700 -1.006 0.000 2.308 55 N HA 0.266 5.006 4.740 -0.000 0.000 0.283 55 N C -0.562 174.527 175.510 -0.701 0.000 1.105 55 N CA -0.237 52.456 53.050 -0.596 0.000 0.840 55 N CB 1.804 40.078 38.487 -0.355 0.000 1.633 55 N HN 0.449 nan 8.380 nan 0.000 0.476 56 S N 0.232 115.745 115.700 -0.312 0.000 2.547 56 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 56 S C 1.167 175.671 174.600 -0.161 0.000 0.980 56 S CA 0.609 58.712 58.200 -0.163 0.000 0.941 56 S CB -0.456 62.752 63.200 0.013 0.000 0.763 56 S HN 0.384 nan 8.310 nan 0.000 0.532 57 V N 2.283 122.082 119.914 -0.191 0.000 2.346 57 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 57 V C 2.068 178.068 176.094 -0.156 0.000 1.037 57 V CA 1.830 64.044 62.300 -0.144 0.000 1.029 57 V CB -0.446 31.298 31.823 -0.132 0.000 0.663 57 V HN 0.488 nan 8.190 nan 0.000 0.454 58 D N -0.705 119.567 120.400 -0.212 0.000 2.355 58 D HA 0.054 4.694 4.640 -0.000 0.000 0.206 58 D C 0.657 176.828 176.300 -0.215 0.000 1.010 58 D CA 0.078 53.963 54.000 -0.191 0.000 0.875 58 D CB 0.027 40.712 40.800 -0.191 0.000 0.966 58 D HN 0.362 nan 8.370 nan 0.000 0.512 59 K N 0.651 120.854 120.400 -0.329 0.000 3.257 59 K HA -0.215 4.105 4.320 -0.000 0.000 0.270 59 K C 0.015 176.510 176.600 -0.174 0.000 0.984 59 K CA 0.327 56.450 56.287 -0.274 0.000 0.739 59 K CB -1.077 31.375 32.500 -0.079 0.000 1.351 59 K HN 0.137 nan 8.250 nan 0.000 0.463 60 R N 1.273 121.590 120.500 -0.305 0.000 2.532 60 R HA 0.364 4.704 4.340 -0.000 0.000 0.297 60 R C -1.414 174.885 176.300 -0.001 0.000 0.984 60 R CA -0.929 55.108 56.100 -0.104 0.000 0.884 60 R CB 1.018 31.242 30.300 -0.128 0.000 1.182 60 R HN 0.138 nan 8.270 nan 0.000 0.442 61 L N 3.103 124.456 121.223 0.217 0.000 2.257 61 L HA 0.486 4.826 4.340 -0.000 0.000 0.290 61 L C -1.191 175.769 176.870 0.151 0.000 1.044 61 L CA 0.380 55.389 54.840 0.282 0.000 0.810 61 L CB 1.623 43.901 42.059 0.365 0.000 1.193 61 L HN 0.545 nan 8.230 nan 0.000 0.425 62 S N 3.461 119.196 115.700 0.059 0.000 2.568 62 S HA 0.984 5.454 4.470 -0.000 0.000 0.293 62 S C -0.852 173.741 174.600 -0.011 0.000 1.089 62 S CA -0.415 57.796 58.200 0.018 0.000 0.945 62 S CB 1.878 65.054 63.200 -0.040 0.000 1.077 62 S HN 0.924 nan 8.310 nan 0.000 0.485 63 A N 1.014 123.831 122.820 -0.004 0.000 2.549 63 A HA 0.839 5.159 4.320 -0.000 0.000 0.297 63 A C -1.497 176.067 177.584 -0.034 0.000 1.061 63 A CA -0.753 51.269 52.037 -0.025 0.000 0.690 63 A CB 1.633 20.645 19.000 0.019 0.000 1.287 63 A HN 0.866 nan 8.150 nan 0.000 0.402 64 V N 2.509 122.396 119.914 -0.046 0.000 2.686 64 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 64 V C -1.410 174.642 176.094 -0.070 0.000 1.065 64 V CA -0.365 61.916 62.300 -0.032 0.000 0.894 64 V CB 1.774 33.602 31.823 0.007 0.000 1.004 64 V HN 0.956 nan 8.190 nan 0.000 0.424 65 V N 6.223 126.075 119.914 -0.103 0.000 2.656 65 V HA 0.940 5.060 4.120 -0.000 0.000 0.307 65 V C -0.157 175.901 176.094 -0.060 0.000 1.051 65 V CA 0.129 62.332 62.300 -0.162 0.000 0.893 65 V CB 2.018 33.591 31.823 -0.416 0.000 0.999 65 V HN 1.193 nan 8.190 nan 0.000 0.426 66 S N 3.367 119.007 115.700 -0.100 0.000 2.611 66 S HA 0.799 5.269 4.470 -0.000 0.000 0.268 66 S C -1.813 172.642 174.600 -0.241 0.000 1.156 66 S CA -0.847 57.322 58.200 -0.053 0.000 0.817 66 S CB 1.588 64.801 63.200 0.021 0.000 1.122 66 S HN 0.401 nan 8.310 nan 0.000 0.466 67 Y N 0.104 120.466 120.300 0.102 0.000 2.485 67 Y HA 0.644 5.194 4.550 -0.000 0.000 0.345 67 Y C -2.595 173.321 175.900 0.027 0.000 0.998 67 Y CA -2.134 55.995 58.100 0.047 0.000 1.059 67 Y CB 1.317 39.818 38.460 0.068 0.000 1.234 67 Y HN 0.475 nan 8.280 nan 0.000 0.461 68 P HA 0.031 nan 4.420 nan 0.000 0.266 68 P C -0.782 176.572 177.300 0.089 0.000 1.195 68 P CA 0.477 63.631 63.100 0.089 0.000 0.768 68 P CB 0.189 31.926 31.700 0.063 0.000 0.838 69 N N -0.183 118.555 118.700 0.063 0.000 2.738 69 N HA -0.071 4.669 4.740 -0.000 0.000 0.249 69 N C -0.596 174.951 175.510 0.062 0.000 1.047 69 N CA 0.490 53.570 53.050 0.050 0.000 0.707 69 N CB -1.150 37.358 38.487 0.035 0.000 0.937 69 N HN 0.583 nan 8.380 nan 0.000 0.545 70 A N -0.264 122.607 122.820 0.085 0.000 2.604 70 A HA 0.501 4.821 4.320 -0.000 0.000 0.295 70 A C -1.320 176.326 177.584 0.105 0.000 1.067 70 A CA -0.832 51.264 52.037 0.099 0.000 0.683 70 A CB 1.258 20.347 19.000 0.148 0.000 1.281 70 A HN 0.094 nan 8.150 nan 0.000 0.407 71 D N 1.867 122.324 120.400 0.095 0.000 2.399 71 D HA 0.397 5.037 4.640 -0.000 0.000 0.241 71 D C 0.868 177.243 176.300 0.126 0.000 1.133 71 D CA 0.809 54.863 54.000 0.089 0.000 0.890 71 D CB 1.274 42.116 40.800 0.070 0.000 1.201 71 D HN 0.658 nan 8.370 nan 0.000 0.432 72 S N -0.025 115.737 115.700 0.103 0.000 2.713 72 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 72 S C -0.372 174.299 174.600 0.117 0.000 1.161 72 S CA -0.947 57.321 58.200 0.113 0.000 0.999 72 S CB 1.796 65.036 63.200 0.066 0.000 1.039 72 S HN 0.490 nan 8.310 nan 0.000 0.548 73 A N 0.995 123.889 122.820 0.123 0.000 2.330 73 A HA 0.758 5.078 4.320 -0.000 0.000 0.327 73 A C -0.195 177.420 177.584 0.052 0.000 1.155 73 A CA -0.689 51.418 52.037 0.117 0.000 0.803 73 A CB 1.080 20.198 19.000 0.196 0.000 1.208 73 A HN 0.817 nan 8.150 nan 0.000 0.477 74 T N 0.859 115.446 114.554 0.054 0.000 2.900 74 T HA 0.622 4.972 4.350 -0.000 0.000 0.295 74 T C -1.286 173.444 174.700 0.051 0.000 1.044 74 T CA -0.470 61.651 62.100 0.035 0.000 0.995 74 T CB 1.640 70.525 68.868 0.028 0.000 1.072 74 T HN 1.159 nan 8.240 nan 0.000 0.473 75 V N 1.808 121.750 119.914 0.048 0.000 2.808 75 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 75 V C -1.357 174.785 176.094 0.080 0.000 1.099 75 V CA -0.233 62.111 62.300 0.073 0.000 0.920 75 V CB 2.296 34.169 31.823 0.084 0.000 1.014 75 V HN 0.950 nan 8.190 nan 0.000 0.425 76 S N 5.225 120.987 115.700 0.104 0.000 2.541 76 S HA 0.790 5.260 4.470 -0.000 0.000 0.280 76 S C -1.918 172.807 174.600 0.209 0.000 1.112 76 S CA -0.438 57.832 58.200 0.117 0.000 0.925 76 S CB 1.795 65.030 63.200 0.058 0.000 1.067 76 S HN 0.850 nan 8.310 nan 0.000 0.479 77 Y N 1.273 121.604 120.300 0.052 0.000 2.479 77 Y HA 0.394 4.944 4.550 -0.000 0.000 0.338 77 Y C -1.550 174.390 175.900 0.066 0.000 1.055 77 Y CA -1.089 57.046 58.100 0.058 0.000 1.023 77 Y CB 1.129 39.633 38.460 0.074 0.000 1.287 77 Y HN 0.599 nan 8.280 nan 0.000 0.447 78 D N 4.073 124.142 120.400 -0.552 0.000 2.348 78 D HA 0.465 5.105 4.640 -0.000 0.000 0.253 78 D C -1.175 174.811 176.300 -0.523 0.000 1.161 78 D CA 0.653 54.402 54.000 -0.418 0.000 0.876 78 D CB 1.414 42.013 40.800 -0.335 0.000 1.160 78 D HN 0.383 nan 8.370 nan 0.000 0.459 79 V N 2.566 122.397 119.914 -0.138 0.000 2.950 79 V HA 0.197 4.317 4.120 -0.000 0.000 0.295 79 V C -1.906 174.260 176.094 0.121 0.000 1.297 79 V CA -0.862 61.434 62.300 -0.005 0.000 0.962 79 V CB 2.387 34.296 31.823 0.143 0.000 1.081 79 V HN 0.470 nan 8.190 nan 0.000 0.432 80 D N 5.682 126.113 120.400 0.052 0.000 2.456 80 D HA 0.308 4.948 4.640 -0.000 0.000 0.219 80 D C 1.234 177.524 176.300 -0.017 0.000 1.126 80 D CA -0.211 53.815 54.000 0.044 0.000 0.890 80 D CB 1.262 42.040 40.800 -0.036 0.000 1.025 80 D HN 0.628 nan 8.370 nan 0.000 0.511 81 L N 2.385 123.608 121.223 -0.001 0.000 2.261 81 L HA -0.187 4.152 4.340 -0.000 0.000 0.216 81 L C 1.232 177.940 176.870 -0.271 0.000 1.114 81 L CA 0.861 55.638 54.840 -0.105 0.000 0.777 81 L CB -0.111 41.836 42.059 -0.187 0.000 0.910 81 L HN 0.269 nan 8.230 nan 0.000 0.440 82 D N -0.038 120.065 120.400 -0.496 0.000 2.264 82 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 82 D C 1.399 177.224 176.300 -0.793 0.000 0.966 82 D CA 1.046 54.303 54.000 -1.239 0.000 0.864 82 D CB -0.193 39.989 40.800 -1.029 0.000 0.933 82 D HN 0.483 nan 8.370 nan 0.000 0.499 83 N N -0.806 117.678 118.700 -0.360 0.000 2.236 83 N HA 0.080 4.820 4.740 -0.000 0.000 0.196 83 N C 0.703 176.173 175.510 -0.067 0.000 1.114 83 N CA -0.114 52.828 53.050 -0.179 0.000 0.859 83 N CB 1.346 39.763 38.487 -0.117 0.000 0.982 83 N HN -0.017 nan 8.380 nan 0.000 0.493 84 V N 0.328 120.213 119.914 -0.049 0.000 2.996 84 V HA 0.215 4.335 4.120 -0.000 0.000 0.235 84 V C 0.487 176.633 176.094 0.088 0.000 1.205 84 V CA 0.416 62.736 62.300 0.034 0.000 1.225 84 V CB 0.432 32.286 31.823 0.052 0.000 0.995 84 V HN 0.081 nan 8.190 nan 0.000 0.484 85 L N 2.117 123.413 121.223 0.121 0.000 2.352 85 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 85 L C -2.241 174.865 176.870 0.393 0.000 1.034 85 L CA -1.796 53.175 54.840 0.217 0.000 0.806 85 L CB 1.255 43.443 42.059 0.216 0.000 1.244 85 L HN 0.101 nan 8.230 nan 0.000 0.447 86 P HA 0.030 nan 4.420 nan 0.000 0.274 86 P C 0.085 177.562 177.300 0.295 0.000 1.256 86 P CA -0.326 62.969 63.100 0.326 0.000 0.795 86 P CB 0.926 32.740 31.700 0.190 0.000 1.038 87 E N 0.290 120.484 120.200 -0.009 0.000 2.085 87 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 87 E C -0.298 176.039 176.600 -0.439 0.000 0.994 87 E CA 1.172 57.156 56.400 -0.694 0.000 0.801 87 E CB -0.039 29.255 29.700 -0.677 0.000 0.743 87 E HN 0.399 nan 8.360 nan 0.000 0.453 88 W N 0.255 121.458 121.300 -0.162 0.000 2.520 88 W HA 0.416 5.076 4.660 -0.000 0.000 0.323 88 W C -0.371 176.126 176.519 -0.037 0.000 1.062 88 W CA -0.768 56.510 57.345 -0.110 0.000 1.215 88 W CB 1.545 30.903 29.460 -0.170 0.000 1.340 88 W HN -0.115 nan 8.180 nan 0.000 0.516 89 V N 0.108 120.135 119.914 0.188 0.000 3.103 89 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 89 V C -0.879 175.260 176.094 0.074 0.000 1.322 89 V CA -1.752 60.609 62.300 0.103 0.000 1.063 89 V CB 2.209 34.056 31.823 0.040 0.000 1.090 89 V HN 0.542 nan 8.190 nan 0.000 0.462 90 R N -0.074 120.423 120.500 -0.005 0.000 2.744 90 R HA 0.839 5.178 4.340 -0.000 0.000 0.279 90 R C -1.278 174.907 176.300 -0.192 0.000 0.977 90 R CA -0.502 55.570 56.100 -0.047 0.000 0.906 90 R CB 2.367 32.641 30.300 -0.043 0.000 1.197 90 R HN 1.034 nan 8.270 nan 0.000 0.463 91 V N -1.183 118.594 119.914 -0.229 0.000 2.815 91 V HA 1.028 5.148 4.120 -0.000 0.000 0.314 91 V C 0.016 175.903 176.094 -0.345 0.000 1.064 91 V CA -0.424 61.618 62.300 -0.429 0.000 0.952 91 V CB 1.730 33.304 31.823 -0.415 0.000 1.020 91 V HN 0.931 nan 8.190 nan 0.000 0.439 92 G N 1.659 109.929 108.800 -0.884 0.000 2.554 92 G HA2 0.622 4.582 3.960 -0.000 0.000 0.306 92 G HA3 0.622 4.582 3.960 -0.000 0.000 0.306 92 G C -1.981 172.365 174.900 -0.924 0.000 1.320 92 G CA -0.972 43.674 45.100 -0.756 0.000 0.800 92 G HN 0.886 nan 8.290 nan 0.000 0.481 93 L N 0.367 121.232 121.223 -0.596 0.000 2.381 93 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 93 L C 0.003 176.841 176.870 -0.053 0.000 0.997 93 L CA -0.860 53.722 54.840 -0.429 0.000 0.818 93 L CB 2.216 43.800 42.059 -0.792 0.000 1.310 93 L HN 0.598 nan 8.230 nan 0.000 0.416 94 S N 1.250 116.929 115.700 -0.035 0.000 2.595 94 S HA 0.974 5.444 4.470 -0.000 0.000 0.281 94 S C -1.360 173.164 174.600 -0.126 0.000 1.117 94 S CA -0.125 58.020 58.200 -0.092 0.000 0.873 94 S CB 2.108 65.167 63.200 -0.235 0.000 1.108 94 S HN 0.846 nan 8.310 nan 0.000 0.477 95 A N 1.414 124.166 122.820 -0.114 0.000 2.608 95 A HA 0.858 5.178 4.320 -0.000 0.000 0.292 95 A C -0.737 176.809 177.584 -0.062 0.000 1.066 95 A CA -0.196 51.795 52.037 -0.077 0.000 0.676 95 A CB 1.028 19.989 19.000 -0.066 0.000 1.277 95 A HN 1.792 nan 8.150 nan 0.000 0.413 96 S N -0.682 114.998 115.700 -0.032 0.000 2.643 96 S HA 0.944 5.414 4.470 -0.000 0.000 0.270 96 S C -0.531 174.065 174.600 -0.007 0.000 1.166 96 S CA 0.111 58.293 58.200 -0.029 0.000 0.815 96 S CB 1.447 64.626 63.200 -0.036 0.000 1.139 96 S HN 2.366 nan 8.310 nan 0.000 0.472 97 T N -2.453 112.090 114.554 -0.018 0.000 2.868 97 T HA 0.875 5.225 4.350 -0.000 0.000 0.306 97 T C 0.302 174.971 174.700 -0.052 0.000 1.224 97 T CA -0.206 61.882 62.100 -0.019 0.000 1.012 97 T CB 1.179 70.042 68.868 -0.008 0.000 1.221 97 T HN 1.382 nan 8.240 nan 0.000 0.499 98 G N 0.057 108.803 108.800 -0.090 0.000 3.088 98 G HA2 0.455 4.415 3.960 -0.000 0.000 0.197 98 G HA3 0.455 4.415 3.960 -0.000 0.000 0.197 98 G C 0.518 175.306 174.900 -0.187 0.000 1.611 98 G CA 0.025 45.045 45.100 -0.134 0.000 0.771 98 G HN 0.791 nan 8.290 nan 0.000 0.789 99 L N -0.470 120.556 121.223 -0.328 0.000 2.072 99 L HA 0.378 4.718 4.340 -0.000 0.000 0.205 99 L C 0.342 176.949 176.870 -0.438 0.000 1.079 99 L CA 0.763 55.334 54.840 -0.447 0.000 0.752 99 L CB -0.564 41.071 42.059 -0.707 0.000 0.906 99 L HN 0.271 nan 8.230 nan 0.000 0.436 100 Y N 1.104 121.306 120.300 -0.163 0.000 2.403 100 Y HA 0.531 5.081 4.550 -0.000 0.000 0.323 100 Y C 0.451 176.299 175.900 -0.086 0.000 1.226 100 Y CA -1.372 56.656 58.100 -0.120 0.000 1.235 100 Y CB 0.714 39.076 38.460 -0.164 0.000 1.248 100 Y HN 0.045 nan 8.280 nan 0.000 0.489 101 K N 0.616 121.099 120.400 0.139 0.000 2.399 101 K HA 0.764 5.084 4.320 -0.000 0.000 0.260 101 K C -1.444 175.205 176.600 0.082 0.000 1.049 101 K CA -0.922 55.410 56.287 0.076 0.000 0.890 101 K CB 3.076 35.603 32.500 0.046 0.000 1.430 101 K HN 0.840 nan 8.250 nan 0.000 0.459 102 E N -0.723 119.518 120.200 0.069 0.000 2.392 102 E HA 0.177 4.527 4.350 -0.000 0.000 0.281 102 E C -1.334 175.311 176.600 0.074 0.000 1.088 102 E CA -0.941 55.507 56.400 0.080 0.000 0.850 102 E CB 0.959 30.722 29.700 0.106 0.000 1.267 102 E HN 0.663 nan 8.360 nan 0.000 0.438 103 T N -0.409 114.195 114.554 0.084 0.000 2.897 103 T HA 0.416 4.766 4.350 -0.000 0.000 0.294 103 T C -0.151 174.611 174.700 0.104 0.000 1.004 103 T CA -0.674 61.473 62.100 0.078 0.000 1.106 103 T CB 0.291 69.209 68.868 0.082 0.000 0.949 103 T HN 0.516 nan 8.240 nan 0.000 0.520 104 N N 1.270 120.017 118.700 0.078 0.000 2.886 104 N HA 0.255 4.995 4.740 -0.000 0.000 0.285 104 N C -0.999 174.552 175.510 0.068 0.000 1.706 104 N CA -0.524 52.577 53.050 0.085 0.000 0.904 104 N CB 0.909 39.415 38.487 0.032 0.000 1.224 104 N HN 0.606 nan 8.380 nan 0.000 0.488 105 T N 1.236 115.861 114.554 0.119 0.000 2.794 105 T HA 0.289 4.639 4.350 -0.000 0.000 0.296 105 T C 0.216 175.014 174.700 0.163 0.000 0.949 105 T CA -0.120 62.042 62.100 0.103 0.000 1.101 105 T CB 1.022 69.960 68.868 0.116 0.000 0.905 105 T HN 0.098 nan 8.240 nan 0.000 0.516 106 I N 4.335 124.953 120.570 0.080 0.000 2.362 106 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 106 I C 0.919 177.189 176.117 0.256 0.000 0.994 106 I CA -0.551 60.847 61.300 0.163 0.000 1.158 106 I CB 1.406 39.390 38.000 -0.027 0.000 1.315 106 I HN 0.659 nan 8.210 nan 0.000 0.451 107 L N 4.164 125.604 121.223 0.361 0.000 2.416 107 L HA 0.112 4.452 4.340 -0.000 0.000 0.216 107 L C 0.586 177.755 176.870 0.499 0.000 1.098 107 L CA 0.449 55.518 54.840 0.381 0.000 0.840 107 L CB -0.008 42.198 42.059 0.245 0.000 0.981 107 L HN 0.775 nan 8.230 nan 0.000 0.462 108 S N -2.239 113.807 115.700 0.577 0.000 2.552 108 S HA 0.488 4.958 4.470 -0.000 0.000 0.272 108 S C -2.111 172.940 174.600 0.752 0.000 1.150 108 S CA -0.767 57.763 58.200 0.550 0.000 0.849 108 S CB 2.145 65.540 63.200 0.325 0.000 1.113 108 S HN 0.158 nan 8.310 nan 0.000 0.458 109 W N 2.401 124.004 121.300 0.506 0.000 3.615 109 W HA 0.676 5.335 4.660 -0.000 0.000 0.319 109 W C -1.411 175.358 176.519 0.417 0.000 1.172 109 W CA -0.107 57.570 57.345 0.552 0.000 1.240 109 W CB 1.439 31.332 29.460 0.722 0.000 1.313 109 W HN 1.344 nan 8.180 nan 0.000 0.487 110 S N 4.692 120.511 115.700 0.199 0.000 2.570 110 S HA 0.906 5.376 4.470 -0.000 0.000 0.286 110 S C -1.599 172.725 174.600 -0.460 0.000 1.099 110 S CA -0.660 57.366 58.200 -0.290 0.000 0.913 110 S CB 2.742 65.879 63.200 -0.104 0.000 1.085 110 S HN 0.776 nan 8.310 nan 0.000 0.480 111 F N 0.330 119.593 119.950 -1.146 0.000 2.628 111 F HA 0.676 5.203 4.527 -0.000 0.000 0.309 111 F C -1.442 173.970 175.800 -0.647 0.000 1.108 111 F CA 0.018 57.472 58.000 -0.911 0.000 0.971 111 F CB 2.044 40.230 39.000 -1.356 0.000 1.279 111 F HN 0.774 nan 8.300 nan 0.000 0.441 112 T N 3.181 117.102 114.554 -1.056 0.000 2.971 112 T HA 0.597 4.947 4.350 -0.000 0.000 0.304 112 T C -1.406 172.851 174.700 -0.739 0.000 1.038 112 T CA -0.808 60.941 62.100 -0.584 0.000 1.007 112 T CB 1.557 70.289 68.868 -0.227 0.000 1.055 112 T HN 0.709 nan 8.240 nan 0.000 0.451 113 S N 2.750 118.243 115.700 -0.345 0.000 2.538 113 S HA 0.815 5.285 4.470 -0.000 0.000 0.288 113 S C -1.309 173.290 174.600 -0.001 0.000 1.108 113 S CA -1.053 57.089 58.200 -0.096 0.000 0.971 113 S CB 1.877 65.166 63.200 0.147 0.000 1.041 113 S HN 0.593 nan 8.310 nan 0.000 0.483 114 K N 1.817 122.229 120.400 0.020 0.000 2.464 114 K HA 0.621 4.941 4.320 -0.000 0.000 0.253 114 K C -1.591 175.010 176.600 0.003 0.000 0.933 114 K CA -0.655 55.633 56.287 0.003 0.000 0.801 114 K CB 2.227 34.713 32.500 -0.024 0.000 1.271 114 K HN 0.595 nan 8.250 nan 0.000 0.430 115 L N 2.491 123.700 121.223 -0.022 0.000 2.406 115 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 115 L C -0.908 175.938 176.870 -0.039 0.000 0.980 115 L CA -0.748 54.060 54.840 -0.054 0.000 0.831 115 L CB 2.068 44.037 42.059 -0.150 0.000 1.253 115 L HN 0.506 nan 8.230 nan 0.000 0.406 116 K N 2.253 122.633 120.400 -0.033 0.000 2.265 116 K HA 0.371 4.691 4.320 -0.000 0.000 0.267 116 K C -0.140 176.461 176.600 0.002 0.000 0.994 116 K CA -0.284 55.989 56.287 -0.022 0.000 0.860 116 K CB 1.796 34.264 32.500 -0.053 0.000 1.099 116 K HN 0.501 nan 8.250 nan 0.000 0.448 117 S N 2.421 118.144 115.700 0.038 0.000 2.568 117 S HA -0.032 4.438 4.470 -0.000 0.000 0.282 117 S C 0.875 175.566 174.600 0.152 0.000 1.338 117 S CA -0.069 58.176 58.200 0.074 0.000 1.045 117 S CB 0.581 63.828 63.200 0.077 0.000 0.873 117 S HN 0.832 nan 8.310 nan 0.000 0.516 118 N N 1.586 120.369 118.700 0.139 0.000 2.405 118 N HA -0.005 4.735 4.740 -0.000 0.000 0.175 118 N C 1.589 177.197 175.510 0.162 0.000 1.051 118 N CA 1.122 54.289 53.050 0.195 0.000 0.899 118 N CB 0.042 38.599 38.487 0.115 0.000 1.000 118 N HN 0.558 nan 8.380 nan 0.000 0.451 119 S N -2.435 113.316 115.700 0.085 0.000 2.492 119 S HA 0.027 4.497 4.470 -0.000 0.000 0.218 119 S C 1.566 176.139 174.600 -0.045 0.000 1.016 119 S CA 0.906 59.109 58.200 0.005 0.000 0.916 119 S CB -0.210 63.001 63.200 0.018 0.000 0.791 119 S HN 0.377 nan 8.310 nan 0.000 0.513 120 T N -2.759 111.802 114.554 0.012 0.000 2.958 120 T HA 0.303 4.653 4.350 -0.000 0.000 0.256 120 T C 0.428 175.179 174.700 0.085 0.000 0.983 120 T CA 0.337 62.437 62.100 0.000 0.000 0.924 120 T CB -0.772 68.114 68.868 0.029 0.000 1.136 120 T HN 0.551 nan 8.240 nan 0.000 0.506 121 H N 1.152 120.226 119.070 0.007 0.000 2.958 121 H HA -0.096 4.460 4.556 -0.000 0.000 0.274 121 H C -0.708 174.621 175.328 0.001 0.000 1.184 121 H CA 0.425 56.474 56.048 0.002 0.000 1.143 121 H CB -0.822 28.941 29.762 0.000 0.000 1.297 121 H HN 0.459 nan 8.280 nan 0.000 0.356 122 E N 1.080 121.349 120.200 0.116 0.000 2.277 122 E HA 0.327 4.677 4.350 -0.000 0.000 0.274 122 E C 0.473 177.099 176.600 0.044 0.000 1.022 122 E CA -0.189 56.251 56.400 0.065 0.000 0.853 122 E CB 2.086 31.818 29.700 0.054 0.000 1.086 122 E HN 0.177 nan 8.360 nan 0.000 0.397 123 T N 1.505 116.075 114.554 0.027 0.000 2.885 123 T HA 0.441 4.790 4.350 -0.000 0.000 0.285 123 T C -0.644 174.070 174.700 0.023 0.000 1.019 123 T CA -0.779 61.329 62.100 0.014 0.000 1.010 123 T CB 0.651 69.517 68.868 -0.003 0.000 1.022 123 T HN 0.170 nan 8.240 nan 0.000 0.466 124 N N 1.463 120.176 118.700 0.021 0.000 2.405 124 N HA 0.810 5.550 4.740 -0.000 0.000 0.299 124 N C -1.069 174.465 175.510 0.039 0.000 1.075 124 N CA -0.369 52.708 53.050 0.045 0.000 0.884 124 N CB 1.841 40.363 38.487 0.059 0.000 1.194 124 N HN 0.894 nan 8.380 nan 0.000 0.491 125 A N 0.948 123.804 122.820 0.060 0.000 2.587 125 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 125 A C -1.909 175.734 177.584 0.099 0.000 1.087 125 A CA -0.484 51.588 52.037 0.058 0.000 0.692 125 A CB 1.226 20.241 19.000 0.024 0.000 1.291 125 A HN 0.534 nan 8.150 nan 0.000 0.407 126 L N 0.949 122.237 121.223 0.109 0.000 2.464 126 L HA 0.831 5.171 4.340 -0.000 0.000 0.266 126 L C -1.201 175.739 176.870 0.116 0.000 0.965 126 L CA -0.039 54.896 54.840 0.158 0.000 0.833 126 L CB 2.111 44.320 42.059 0.249 0.000 1.296 126 L HN 1.024 nan 8.230 nan 0.000 0.405 127 H N 4.022 123.077 119.070 -0.025 0.000 2.954 127 H HA 0.739 5.294 4.556 -0.000 0.000 0.361 127 H C -1.898 173.336 175.328 -0.156 0.000 1.122 127 H CA -0.602 55.345 56.048 -0.167 0.000 1.217 127 H CB 1.471 31.138 29.762 -0.159 0.000 1.776 127 H HN 0.541 nan 8.280 nan 0.000 0.533 128 F N 3.158 122.430 119.950 -1.130 0.000 2.601 128 F HA 0.599 5.126 4.527 -0.000 0.000 0.309 128 F C -1.794 173.291 175.800 -1.193 0.000 1.089 128 F CA -1.334 55.995 58.000 -1.119 0.000 0.940 128 F CB 1.740 39.996 39.000 -1.239 0.000 1.273 128 F HN 0.620 nan 8.300 nan 0.000 0.450 129 M N 4.091 123.275 119.600 -0.693 0.000 2.271 129 M HA 0.622 5.102 4.480 -0.000 0.000 0.285 129 M C -2.554 173.489 176.300 -0.428 0.000 1.059 129 M CA -0.329 54.702 55.300 -0.450 0.000 0.940 129 M CB 1.652 34.127 32.600 -0.209 0.000 1.636 129 M HN 0.672 nan 8.290 nan 0.000 0.460 130 F N 4.010 123.944 119.950 -0.027 0.000 2.427 130 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 130 F C 0.666 176.344 175.800 -0.204 0.000 1.125 130 F CA -0.583 57.292 58.000 -0.208 0.000 0.989 130 F CB 1.199 39.958 39.000 -0.402 0.000 1.165 130 F HN 0.622 nan 8.300 nan 0.000 0.442 131 N N 1.404 120.096 118.700 -0.014 0.000 2.227 131 N HA 0.011 4.751 4.740 -0.000 0.000 0.196 131 N C -0.445 175.057 175.510 -0.013 0.000 1.142 131 N CA 0.312 53.376 53.050 0.024 0.000 0.887 131 N CB 0.891 39.403 38.487 0.041 0.000 1.022 131 N HN 0.632 nan 8.380 nan 0.000 0.500 132 Q N 0.019 119.743 119.800 -0.127 0.000 2.284 132 Q HA 0.299 4.639 4.340 -0.000 0.000 0.269 132 Q C -1.799 174.073 176.000 -0.213 0.000 1.026 132 Q CA -0.405 55.359 55.803 -0.066 0.000 0.831 132 Q CB 1.247 29.996 28.738 0.019 0.000 1.322 132 Q HN -0.145 nan 8.270 nan 0.000 0.419 133 F N 1.584 121.594 119.950 0.100 0.000 2.436 133 F HA 0.428 4.955 4.527 -0.000 0.000 0.340 133 F C 0.515 176.334 175.800 0.031 0.000 1.113 133 F CA -0.406 57.614 58.000 0.034 0.000 1.022 133 F CB 2.067 41.066 39.000 -0.002 0.000 1.128 133 F HN 0.487 nan 8.300 nan 0.000 0.466 134 S N 2.640 118.442 115.700 0.171 0.000 2.654 134 S HA 0.284 4.754 4.470 -0.000 0.000 0.283 134 S C 1.118 175.772 174.600 0.089 0.000 1.180 134 S CA -0.951 57.314 58.200 0.109 0.000 1.021 134 S CB 1.603 64.848 63.200 0.074 0.000 1.018 134 S HN 0.674 nan 8.310 nan 0.000 0.532 135 K N 0.591 121.029 120.400 0.062 0.000 2.160 135 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 135 K C -0.155 176.463 176.600 0.029 0.000 1.047 135 K CA 1.937 58.248 56.287 0.041 0.000 0.930 135 K CB -0.822 31.696 32.500 0.031 0.000 0.720 135 K HN 0.714 nan 8.250 nan 0.000 0.450 136 D N 0.981 121.398 120.400 0.028 0.000 2.502 136 D HA 0.063 4.703 4.640 -0.000 0.000 0.301 136 D C -1.144 175.165 176.300 0.015 0.000 1.202 136 D CA -0.390 53.618 54.000 0.014 0.000 0.878 136 D CB 0.522 41.325 40.800 0.006 0.000 1.062 136 D HN 0.014 nan 8.370 nan 0.000 0.499 137 Q N 2.168 121.982 119.800 0.023 0.000 2.452 137 Q HA 0.153 4.493 4.340 -0.000 0.000 0.230 137 Q C 0.858 176.853 176.000 -0.008 0.000 1.180 137 Q CA 0.163 55.980 55.803 0.023 0.000 0.914 137 Q CB 0.528 29.287 28.738 0.035 0.000 1.408 137 Q HN 0.266 nan 8.270 nan 0.000 0.520 138 K N 1.415 121.792 120.400 -0.040 0.000 2.360 138 K HA -0.132 4.187 4.320 -0.000 0.000 0.201 138 K C 0.172 176.641 176.600 -0.218 0.000 1.046 138 K CA 1.268 57.482 56.287 -0.122 0.000 0.945 138 K CB 0.291 32.698 32.500 -0.154 0.000 0.750 138 K HN 0.617 nan 8.250 nan 0.000 0.464 139 D N 0.066 120.397 120.400 -0.115 0.000 2.336 139 D HA 0.047 4.687 4.640 -0.000 0.000 0.228 139 D C 0.084 176.342 176.300 -0.070 0.000 1.120 139 D CA 0.090 53.990 54.000 -0.168 0.000 0.839 139 D CB -0.012 40.769 40.800 -0.033 0.000 0.932 139 D HN 0.028 nan 8.370 nan 0.000 0.509 140 L N 0.296 121.530 121.223 0.019 0.000 2.401 140 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 140 L C -0.596 176.329 176.870 0.091 0.000 0.991 140 L CA -1.042 53.832 54.840 0.057 0.000 0.818 140 L CB 2.674 44.739 42.059 0.010 0.000 1.321 140 L HN -0.169 nan 8.230 nan 0.000 0.413 141 I N 4.191 124.803 120.570 0.070 0.000 2.328 141 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 141 I C -0.417 175.708 176.117 0.012 0.000 1.012 141 I CA -0.343 60.978 61.300 0.035 0.000 1.195 141 I CB 1.172 39.147 38.000 -0.041 0.000 1.350 141 I HN 0.308 nan 8.210 nan 0.000 0.464 142 L N 7.063 128.287 121.223 0.001 0.000 2.292 142 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 142 L C -0.175 176.680 176.870 -0.025 0.000 1.065 142 L CA -0.429 54.398 54.840 -0.021 0.000 0.806 142 L CB 0.956 42.996 42.059 -0.031 0.000 1.175 142 L HN 0.577 nan 8.230 nan 0.000 0.431 143 Q N 1.418 121.198 119.800 -0.033 0.000 2.413 143 Q HA 0.614 4.954 4.340 -0.000 0.000 0.276 143 Q C 0.401 176.371 176.000 -0.050 0.000 1.099 143 Q CA -0.286 55.493 55.803 -0.039 0.000 0.814 143 Q CB 2.540 31.255 28.738 -0.039 0.000 1.379 143 Q HN 0.813 nan 8.270 nan 0.000 0.436 144 G N 1.959 110.730 108.800 -0.049 0.000 2.583 144 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.292 144 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.292 144 G C -0.085 174.787 174.900 -0.046 0.000 1.203 144 G CA 0.385 45.454 45.100 -0.051 0.000 0.987 144 G HN 0.751 nan 8.290 nan 0.000 0.554 145 D N 2.011 122.382 120.400 -0.049 0.000 2.340 145 D HA 0.428 5.067 4.640 -0.000 0.000 0.220 145 D C 1.420 177.690 176.300 -0.049 0.000 1.039 145 D CA 0.907 54.881 54.000 -0.043 0.000 0.866 145 D CB -0.265 40.511 40.800 -0.040 0.000 0.913 145 D HN 0.869 nan 8.370 nan 0.000 0.523 146 A N 1.071 123.856 122.820 -0.060 0.000 2.511 146 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 146 A C 0.819 178.362 177.584 -0.068 0.000 1.069 146 A CA 0.117 52.108 52.037 -0.076 0.000 0.763 146 A CB 0.114 19.060 19.000 -0.091 0.000 1.001 146 A HN 0.181 nan 8.150 nan 0.000 0.498 147 T N -0.889 113.618 114.554 -0.078 0.000 2.883 147 T HA 0.810 5.160 4.350 -0.000 0.000 0.301 147 T C -0.396 174.256 174.700 -0.081 0.000 1.158 147 T CA -0.035 62.029 62.100 -0.060 0.000 1.007 147 T CB 1.622 70.468 68.868 -0.037 0.000 1.186 147 T HN 1.427 nan 8.240 nan 0.000 0.499 148 T N -2.506 112.019 114.554 -0.047 0.000 2.883 148 T HA 0.813 5.163 4.350 -0.000 0.000 0.296 148 T C 0.906 175.623 174.700 0.029 0.000 1.117 148 T CA -0.019 62.066 62.100 -0.025 0.000 1.006 148 T CB 1.295 70.166 68.868 0.005 0.000 1.191 148 T HN 2.099 nan 8.240 nan 0.000 0.508 149 G N 0.680 109.524 108.800 0.074 0.000 2.491 149 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.203 149 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.203 149 G C 0.287 175.228 174.900 0.067 0.000 1.052 149 G CA -0.088 45.055 45.100 0.072 0.000 0.675 149 G HN 1.134 nan 8.290 nan 0.000 0.504 150 T N 3.007 117.591 114.554 0.051 0.000 2.751 150 T HA 0.420 4.770 4.350 -0.000 0.000 0.279 150 T C 0.447 175.188 174.700 0.069 0.000 0.941 150 T CA 0.957 63.087 62.100 0.049 0.000 1.192 150 T CB 0.374 69.263 68.868 0.035 0.000 0.883 150 T HN 0.509 nan 8.240 nan 0.000 0.534 151 D N 2.531 122.973 120.400 0.069 0.000 3.012 151 D HA -0.201 4.439 4.640 -0.000 0.000 0.222 151 D C 1.215 177.582 176.300 0.111 0.000 1.167 151 D CA 1.426 55.474 54.000 0.080 0.000 0.854 151 D CB -1.433 39.412 40.800 0.076 0.000 1.107 151 D HN 1.143 nan 8.370 nan 0.000 0.421 152 G N -0.518 108.358 108.800 0.126 0.000 2.168 152 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 152 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 152 G C 0.237 175.316 174.900 0.298 0.000 0.997 152 G CA 0.619 45.826 45.100 0.179 0.000 0.708 152 G HN 0.471 nan 8.290 nan 0.000 0.520 153 N N -0.847 117.996 118.700 0.238 0.000 2.483 153 N HA 0.697 5.437 4.740 -0.000 0.000 0.285 153 N C -0.527 174.989 175.510 0.009 0.000 1.210 153 N CA -0.743 52.451 53.050 0.240 0.000 0.931 153 N CB 1.609 40.182 38.487 0.143 0.000 1.220 153 N HN 0.306 nan 8.380 nan 0.000 0.542 154 L N 0.813 121.858 121.223 -0.298 0.000 2.298 154 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 154 L C -0.610 176.108 176.870 -0.253 0.000 1.013 154 L CA -0.221 54.299 54.840 -0.532 0.000 0.824 154 L CB 0.677 42.018 42.059 -1.196 0.000 1.221 154 L HN 0.298 nan 8.230 nan 0.000 0.418 155 E N 6.157 126.261 120.200 -0.160 0.000 2.055 155 E HA 0.185 4.535 4.350 -0.000 0.000 0.274 155 E C 0.774 177.312 176.600 -0.103 0.000 0.949 155 E CA -0.188 56.159 56.400 -0.088 0.000 0.775 155 E CB 1.583 31.256 29.700 -0.044 0.000 1.097 155 E HN 0.786 nan 8.360 nan 0.000 0.404 156 L N 1.456 122.616 121.223 -0.105 0.000 2.141 156 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 156 L C 1.360 178.187 176.870 -0.072 0.000 1.094 156 L CA 1.157 55.932 54.840 -0.107 0.000 0.763 156 L CB -0.274 41.714 42.059 -0.119 0.000 0.908 156 L HN 0.396 nan 8.230 nan 0.000 0.437 157 T N -3.264 111.262 114.554 -0.046 0.000 2.932 157 T HA 0.470 4.820 4.350 -0.000 0.000 0.289 157 T C -0.224 174.462 174.700 -0.023 0.000 1.039 157 T CA -1.004 61.075 62.100 -0.033 0.000 1.024 157 T CB 2.278 71.134 68.868 -0.020 0.000 1.090 157 T HN -0.161 nan 8.240 nan 0.000 0.496 158 R N 0.704 121.190 120.500 -0.022 0.000 2.538 158 R HA 0.420 4.760 4.340 -0.000 0.000 0.282 158 R C -1.102 175.195 176.300 -0.005 0.000 1.009 158 R CA 0.000 56.091 56.100 -0.016 0.000 1.063 158 R CB -0.584 29.706 30.300 -0.017 0.000 0.945 158 R HN 0.604 nan 8.270 nan 0.000 0.414 159 V N 4.522 124.435 119.914 -0.002 0.000 2.638 159 V HA 0.355 4.475 4.120 -0.000 0.000 0.306 159 V C -0.159 175.938 176.094 0.004 0.000 1.052 159 V CA -0.660 61.644 62.300 0.006 0.000 0.885 159 V CB 1.936 33.766 31.823 0.011 0.000 0.999 159 V HN 1.025 nan 8.190 nan 0.000 0.424 160 S N 2.611 118.314 115.700 0.006 0.000 2.608 160 S HA 0.133 4.603 4.470 -0.000 0.000 0.261 160 S C 1.562 176.166 174.600 0.007 0.000 1.314 160 S CA 0.196 58.399 58.200 0.005 0.000 0.992 160 S CB 1.152 64.355 63.200 0.005 0.000 0.935 160 S HN 1.211 nan 8.310 nan 0.000 0.564 161 S N 1.245 116.949 115.700 0.006 0.000 2.419 161 S HA -0.248 4.221 4.470 -0.000 0.000 0.235 161 S C 1.232 175.838 174.600 0.010 0.000 1.019 161 S CA 1.338 59.542 58.200 0.008 0.000 0.982 161 S CB -1.245 61.958 63.200 0.006 0.000 0.789 161 S HN 0.966 nan 8.310 nan 0.000 0.490 162 N N 1.020 119.726 118.700 0.010 0.000 2.461 162 N HA 0.314 5.054 4.740 -0.000 0.000 0.188 162 N C 1.209 176.728 175.510 0.014 0.000 1.134 162 N CA 0.608 53.664 53.050 0.011 0.000 0.878 162 N CB -0.426 38.067 38.487 0.010 0.000 0.972 162 N HN 0.589 nan 8.380 nan 0.000 0.456 163 G N -1.401 107.408 108.800 0.015 0.000 2.176 163 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 163 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 163 G C -0.214 174.698 174.900 0.020 0.000 0.979 163 G CA 0.270 45.381 45.100 0.019 0.000 0.641 163 G HN 0.422 nan 8.290 nan 0.000 0.530 164 S N 2.931 118.642 115.700 0.017 0.000 2.537 164 S HA 0.567 5.037 4.470 -0.000 0.000 0.275 164 S C -1.796 172.815 174.600 0.019 0.000 1.272 164 S CA -0.729 57.482 58.200 0.019 0.000 1.050 164 S CB 1.996 65.205 63.200 0.016 0.000 0.961 164 S HN 0.385 nan 8.310 nan 0.000 0.496 165 P HA 0.154 nan 4.420 nan 0.000 0.276 165 P C -1.038 176.273 177.300 0.018 0.000 1.230 165 P CA -0.407 62.708 63.100 0.024 0.000 0.776 165 P CB 0.585 32.306 31.700 0.036 0.000 0.888 166 Q N 0.998 120.804 119.800 0.009 0.000 2.226 166 Q HA 0.564 4.904 4.340 -0.000 0.000 0.256 166 Q C 0.856 176.853 176.000 -0.005 0.000 0.962 166 Q CA -0.837 54.967 55.803 0.001 0.000 0.887 166 Q CB 1.383 30.117 28.738 -0.006 0.000 1.282 166 Q HN 0.511 nan 8.270 nan 0.000 0.449 167 G N -0.381 108.410 108.800 -0.014 0.000 2.588 167 G HA2 0.244 4.204 3.960 -0.000 0.000 0.281 167 G HA3 0.244 4.204 3.960 -0.000 0.000 0.281 167 G C -0.268 174.608 174.900 -0.040 0.000 1.236 167 G CA -0.495 44.587 45.100 -0.031 0.000 0.969 167 G HN 0.645 nan 8.290 nan 0.000 0.504 168 S N -1.701 113.966 115.700 -0.055 0.000 3.549 168 S HA -0.170 4.300 4.470 -0.000 0.000 0.366 168 S C 0.434 175.009 174.600 -0.042 0.000 1.012 168 S CA 1.032 59.200 58.200 -0.053 0.000 1.141 168 S CB -1.411 61.757 63.200 -0.052 0.000 0.910 168 S HN 1.065 nan 8.310 nan 0.000 0.471 169 S N -0.433 115.244 115.700 -0.038 0.000 2.568 169 S HA 0.851 5.321 4.470 -0.000 0.000 0.302 169 S C -0.627 173.947 174.600 -0.043 0.000 1.082 169 S CA -0.202 57.976 58.200 -0.037 0.000 1.009 169 S CB 2.139 65.322 63.200 -0.029 0.000 1.069 169 S HN 0.839 nan 8.310 nan 0.000 0.500 170 V N 2.517 122.401 119.914 -0.050 0.000 2.891 170 V HA 0.902 5.022 4.120 -0.000 0.000 0.304 170 V C -0.338 175.714 176.094 -0.070 0.000 1.171 170 V CA 0.468 62.730 62.300 -0.064 0.000 0.943 170 V CB 1.544 33.323 31.823 -0.073 0.000 1.037 170 V HN 1.225 nan 8.190 nan 0.000 0.427 171 G N 5.459 114.210 108.800 -0.082 0.000 2.703 171 G HA2 0.787 4.746 3.960 -0.000 0.000 0.294 171 G HA3 0.787 4.746 3.960 -0.000 0.000 0.294 171 G C -1.764 173.080 174.900 -0.093 0.000 1.451 171 G CA -0.859 44.192 45.100 -0.082 0.000 0.869 171 G HN 0.834 nan 8.290 nan 0.000 0.516 172 R N -0.696 119.759 120.500 -0.076 0.000 2.764 172 R HA 0.834 5.174 4.340 -0.000 0.000 0.270 172 R C -1.207 175.068 176.300 -0.041 0.000 1.014 172 R CA -1.034 55.040 56.100 -0.044 0.000 0.904 172 R CB 2.471 32.779 30.300 0.012 0.000 1.236 172 R HN 0.973 nan 8.270 nan 0.000 0.466 173 A N 1.711 124.504 122.820 -0.044 0.000 2.402 173 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 173 A C -1.509 176.087 177.584 0.020 0.000 1.051 173 A CA -0.584 51.430 52.037 -0.038 0.000 0.716 173 A CB 0.960 19.892 19.000 -0.113 0.000 1.223 173 A HN 0.373 nan 8.150 nan 0.000 0.425 174 L N 1.876 123.151 121.223 0.087 0.000 2.342 174 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 174 L C -0.219 176.773 176.870 0.204 0.000 1.008 174 L CA -0.413 54.497 54.840 0.117 0.000 0.818 174 L CB 1.394 43.459 42.059 0.011 0.000 1.296 174 L HN 0.691 nan 8.230 nan 0.000 0.427 175 F N 0.857 120.857 119.950 0.084 0.000 2.484 175 F HA 0.069 4.596 4.527 -0.000 0.000 0.360 175 F C 1.101 176.878 175.800 -0.037 0.000 1.101 175 F CA 0.086 58.020 58.000 -0.111 0.000 1.251 175 F CB 0.474 39.201 39.000 -0.455 0.000 1.132 175 F HN 0.480 nan 8.300 nan 0.000 0.570 176 Y N 4.209 124.005 120.300 -0.841 0.000 2.114 176 Y HA -0.069 4.480 4.550 -0.000 0.000 0.282 176 Y C 1.388 177.036 175.900 -0.420 0.000 1.165 176 Y CA 1.688 59.445 58.100 -0.571 0.000 1.148 176 Y CB -0.555 37.564 38.460 -0.567 0.000 0.972 176 Y HN 0.592 nan 8.280 nan 0.000 0.504 177 A N 1.080 123.668 122.820 -0.387 0.000 2.409 177 A HA 0.318 4.638 4.320 -0.000 0.000 0.262 177 A C -2.379 175.304 177.584 0.165 0.000 1.113 177 A CA -1.299 50.747 52.037 0.014 0.000 0.790 177 A CB -0.400 18.730 19.000 0.217 0.000 1.046 177 A HN 0.166 nan 8.150 nan 0.000 0.496 178 P HA 0.296 nan 4.420 nan 0.000 0.269 178 P C -0.818 176.737 177.300 0.425 0.000 1.215 178 P CA -0.091 63.149 63.100 0.234 0.000 0.780 178 P CB 0.783 32.584 31.700 0.168 0.000 0.898 179 V N 1.847 121.979 119.914 0.364 0.000 2.495 179 V HA 0.201 4.321 4.120 -0.000 0.000 0.298 179 V C -0.045 176.045 176.094 -0.008 0.000 1.031 179 V CA -0.485 61.966 62.300 0.251 0.000 0.871 179 V CB 1.300 33.219 31.823 0.161 0.000 0.988 179 V HN 0.567 nan 8.190 nan 0.000 0.432 180 H N 3.640 122.392 119.070 -0.530 0.000 3.008 180 H HA 0.237 4.793 4.556 -0.000 0.000 0.268 180 H C 0.912 175.969 175.328 -0.451 0.000 1.323 180 H CA -0.519 54.853 56.048 -1.126 0.000 1.401 180 H CB 0.865 29.798 29.762 -1.382 0.000 1.556 180 H HN 0.675 nan 8.280 nan 0.000 0.502 181 I N 5.860 126.348 120.570 -0.137 0.000 2.439 181 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 181 I C 0.098 176.319 176.117 0.174 0.000 1.139 181 I CA 0.726 62.063 61.300 0.062 0.000 1.438 181 I CB 0.071 38.145 38.000 0.123 0.000 1.085 181 I HN 0.564 nan 8.210 nan 0.000 0.427 182 W N -0.035 121.226 121.300 -0.065 0.000 3.213 182 W HA 0.586 5.246 4.660 -0.000 0.000 0.318 182 W C -1.313 175.118 176.519 -0.148 0.000 1.248 182 W CA -0.871 56.435 57.345 -0.065 0.000 1.187 182 W CB 0.603 30.082 29.460 0.031 0.000 1.403 182 W HN -0.079 nan 8.180 nan 0.000 0.556 183 E N 1.399 121.685 120.200 0.143 0.000 2.334 183 E HA 0.212 4.561 4.350 -0.000 0.000 0.280 183 E C 0.277 177.047 176.600 0.283 0.000 0.899 183 E CA -0.146 56.234 56.400 -0.033 0.000 0.813 183 E CB 2.515 32.017 29.700 -0.329 0.000 1.318 183 E HN 0.463 nan 8.360 nan 0.000 0.399 184 S N 2.314 118.300 115.700 0.476 0.000 2.389 184 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 184 S C 1.502 176.211 174.600 0.182 0.000 1.052 184 S CA 2.293 60.708 58.200 0.357 0.000 1.053 184 S CB -0.195 63.216 63.200 0.351 0.000 0.886 184 S HN 0.597 nan 8.310 nan 0.000 0.456 185 S N 0.261 116.041 115.700 0.134 0.000 2.803 185 S HA 0.622 5.091 4.470 -0.000 0.000 0.228 185 S C 0.128 174.770 174.600 0.070 0.000 0.953 185 S CA 0.006 58.260 58.200 0.091 0.000 0.983 185 S CB -0.142 63.106 63.200 0.079 0.000 0.784 185 S HN 0.631 nan 8.310 nan 0.000 0.498 186 A N 0.456 123.317 122.820 0.067 0.000 2.330 186 A HA 0.711 5.031 4.320 -0.000 0.000 0.327 186 A C 0.925 178.531 177.584 0.036 0.000 1.155 186 A CA -0.756 51.304 52.037 0.037 0.000 0.803 186 A CB 1.221 20.224 19.000 0.004 0.000 1.208 186 A HN 0.195 nan 8.150 nan 0.000 0.477 187 V N 2.080 121.999 119.914 0.010 0.000 2.379 187 V HA -0.037 4.083 4.120 -0.000 0.000 0.245 187 V C 0.528 176.598 176.094 -0.041 0.000 1.044 187 V CA 1.536 63.820 62.300 -0.026 0.000 1.036 187 V CB -0.325 31.430 31.823 -0.113 0.000 0.664 187 V HN 0.606 nan 8.190 nan 0.000 0.453 188 V N -0.894 118.993 119.914 -0.044 0.000 2.808 188 V HA 0.848 4.968 4.120 -0.000 0.000 0.308 188 V C -0.607 175.478 176.094 -0.014 0.000 1.099 188 V CA -0.300 61.975 62.300 -0.042 0.000 0.920 188 V CB 1.626 33.405 31.823 -0.074 0.000 1.014 188 V HN 0.244 nan 8.190 nan 0.000 0.425 189 A N 3.124 125.954 122.820 0.016 0.000 2.393 189 A HA 1.039 5.359 4.320 -0.000 0.000 0.306 189 A C -0.387 177.247 177.584 0.083 0.000 1.050 189 A CA -0.088 51.993 52.037 0.073 0.000 0.724 189 A CB 2.041 21.134 19.000 0.154 0.000 1.248 189 A HN 1.570 nan 8.150 nan 0.000 0.424 190 S N 0.284 116.047 115.700 0.106 0.000 2.587 190 S HA 0.885 5.355 4.470 -0.000 0.000 0.269 190 S C -0.925 173.760 174.600 0.141 0.000 1.154 190 S CA -0.535 57.700 58.200 0.058 0.000 0.824 190 S CB 1.142 64.297 63.200 -0.074 0.000 1.118 190 S HN 2.047 nan 8.310 nan 0.000 0.462 191 F N -1.064 118.894 119.950 0.015 0.000 2.693 191 F HA 0.899 5.426 4.527 -0.000 0.000 0.309 191 F C -1.330 174.373 175.800 -0.161 0.000 1.129 191 F CA -0.727 57.180 58.000 -0.156 0.000 0.948 191 F CB 1.071 40.021 39.000 -0.083 0.000 1.315 191 F HN 0.995 nan 8.300 nan 0.000 0.447 192 E N 2.111 122.276 120.200 -0.058 0.000 2.366 192 E HA 0.866 5.216 4.350 -0.000 0.000 0.278 192 E C -2.057 174.506 176.600 -0.061 0.000 0.923 192 E CA -1.384 54.989 56.400 -0.044 0.000 0.761 192 E CB 2.354 32.033 29.700 -0.034 0.000 1.231 192 E HN 1.310 nan 8.360 nan 0.000 0.443 193 A N 1.621 124.468 122.820 0.044 0.000 2.515 193 A HA 0.795 5.115 4.320 -0.000 0.000 0.298 193 A C -0.998 176.702 177.584 0.193 0.000 1.059 193 A CA -0.617 51.458 52.037 0.063 0.000 0.698 193 A CB 2.311 21.142 19.000 -0.282 0.000 1.289 193 A HN 0.535 nan 8.150 nan 0.000 0.404 194 T N 1.414 116.141 114.554 0.288 0.000 2.933 194 T HA 0.737 5.087 4.350 -0.000 0.000 0.305 194 T C -1.185 173.811 174.700 0.494 0.000 1.092 194 T CA -0.222 62.030 62.100 0.254 0.000 1.008 194 T CB 1.065 69.974 68.868 0.069 0.000 1.102 194 T HN 1.363 nan 8.240 nan 0.000 0.469 195 F N -0.756 119.362 119.950 0.280 0.000 2.665 195 F HA 0.741 5.268 4.527 -0.000 0.000 0.308 195 F C -0.484 175.493 175.800 0.295 0.000 1.112 195 F CA -1.109 57.097 58.000 0.343 0.000 0.972 195 F CB 0.859 40.047 39.000 0.313 0.000 1.295 195 F HN 0.565 nan 8.300 nan 0.000 0.440 196 T N 0.974 115.791 114.554 0.439 0.000 2.859 196 T HA 0.832 5.182 4.350 -0.000 0.000 0.281 196 T C -0.913 174.033 174.700 0.411 0.000 1.005 196 T CA -0.519 61.707 62.100 0.210 0.000 1.025 196 T CB 1.567 70.501 68.868 0.110 0.000 0.977 196 T HN 0.982 nan 8.240 nan 0.000 0.458 197 F N 0.845 120.942 119.950 0.245 0.000 2.629 197 F HA 0.861 5.387 4.527 -0.000 0.000 0.316 197 F C -1.803 174.136 175.800 0.231 0.000 1.081 197 F CA -1.948 56.216 58.000 0.274 0.000 0.954 197 F CB 1.519 40.735 39.000 0.360 0.000 1.337 197 F HN 0.600 nan 8.300 nan 0.000 0.474 198 L N 3.197 124.643 121.223 0.372 0.000 2.471 198 L HA 0.583 4.922 4.340 -0.000 0.000 0.263 198 L C -1.611 175.460 176.870 0.336 0.000 0.985 198 L CA -0.643 54.360 54.840 0.272 0.000 0.868 198 L CB 1.168 43.327 42.059 0.168 0.000 1.203 198 L HN 0.691 nan 8.230 nan 0.000 0.429 199 I N 4.824 125.644 120.570 0.416 0.000 2.312 199 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 199 I C -0.232 176.011 176.117 0.209 0.000 1.008 199 I CA -0.422 61.074 61.300 0.327 0.000 1.226 199 I CB 1.222 39.467 38.000 0.410 0.000 1.371 199 I HN 0.554 nan 8.210 nan 0.000 0.468 200 K N 4.961 125.448 120.400 0.144 0.000 2.427 200 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 200 K C -1.242 175.401 176.600 0.071 0.000 0.931 200 K CA -0.423 55.919 56.287 0.092 0.000 0.793 200 K CB 2.109 34.655 32.500 0.076 0.000 1.211 200 K HN 0.528 nan 8.250 nan 0.000 0.426 201 S N 3.242 118.971 115.700 0.047 0.000 2.533 201 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 201 S C -2.301 172.305 174.600 0.011 0.000 1.143 201 S CA -1.226 56.995 58.200 0.037 0.000 0.891 201 S CB 1.586 64.814 63.200 0.046 0.000 1.105 201 S HN 0.647 nan 8.310 nan 0.000 0.468 202 P HA 0.156 nan 4.420 nan 0.000 0.230 202 P C -0.297 176.986 177.300 -0.030 0.000 1.168 202 P CA 0.318 63.414 63.100 -0.007 0.000 0.793 202 P CB -0.192 31.511 31.700 0.004 0.000 0.851 203 D N 0.621 121.005 120.400 -0.027 0.000 2.364 203 D HA -0.015 4.625 4.640 -0.000 0.000 0.236 203 D C 1.540 177.743 176.300 -0.163 0.000 1.221 203 D CA 0.454 54.407 54.000 -0.079 0.000 0.891 203 D CB 0.594 41.364 40.800 -0.051 0.000 1.190 203 D HN 0.109 nan 8.370 nan 0.000 0.449 204 S N 0.019 115.533 115.700 -0.310 0.000 2.501 204 S HA -0.061 4.409 4.470 -0.000 0.000 0.220 204 S C 0.461 174.661 174.600 -0.666 0.000 0.997 204 S CA 0.387 58.295 58.200 -0.487 0.000 0.919 204 S CB 0.038 62.864 63.200 -0.623 0.000 0.778 204 S HN 0.442 nan 8.310 nan 0.000 0.523 205 H N 2.182 121.136 119.070 -0.195 0.000 2.808 205 H HA 0.437 4.993 4.556 -0.000 0.000 0.268 205 H C -3.012 172.277 175.328 -0.064 0.000 1.306 205 H CA -2.113 53.857 56.048 -0.129 0.000 1.565 205 H CB 0.784 30.440 29.762 -0.176 0.000 1.632 205 H HN 0.306 nan 8.280 nan 0.000 0.525 206 P HA 0.363 nan 4.420 nan 0.000 0.270 206 P C -0.395 177.034 177.300 0.216 0.000 1.223 206 P CA -0.189 62.990 63.100 0.131 0.000 0.785 206 P CB 1.592 33.350 31.700 0.097 0.000 0.923 207 A N 1.274 124.193 122.820 0.165 0.000 2.612 207 A HA 0.468 4.788 4.320 -0.000 0.000 0.293 207 A C -0.453 177.188 177.584 0.094 0.000 1.075 207 A CA -0.421 51.703 52.037 0.145 0.000 0.680 207 A CB 0.787 19.775 19.000 -0.021 0.000 1.279 207 A HN 0.393 nan 8.150 nan 0.000 0.411 208 D N -0.651 119.800 120.400 0.085 0.000 2.454 208 D HA 0.451 5.091 4.640 -0.000 0.000 0.214 208 D C 0.615 176.999 176.300 0.140 0.000 1.088 208 D CA 1.430 55.505 54.000 0.124 0.000 0.855 208 D CB 1.049 41.896 40.800 0.079 0.000 1.025 208 D HN 1.288 nan 8.370 nan 0.000 0.502 209 G N -0.106 108.759 108.800 0.109 0.000 2.359 209 G HA2 0.180 4.140 3.960 -0.000 0.000 0.314 209 G HA3 0.180 4.140 3.960 -0.000 0.000 0.314 209 G C -1.712 173.207 174.900 0.032 0.000 1.364 209 G CA -0.989 44.171 45.100 0.101 0.000 0.978 209 G HN 0.017 nan 8.290 nan 0.000 0.615 210 I N 0.196 120.759 120.570 -0.011 0.000 2.785 210 I HA 0.785 4.955 4.170 -0.000 0.000 0.302 210 I C 0.293 176.370 176.117 -0.066 0.000 1.069 210 I CA -0.956 60.301 61.300 -0.071 0.000 1.045 210 I CB 2.239 40.170 38.000 -0.115 0.000 1.236 210 I HN 1.177 nan 8.210 nan 0.000 0.429 211 A N 3.942 126.715 122.820 -0.078 0.000 2.549 211 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 211 A C -1.671 175.929 177.584 0.027 0.000 1.061 211 A CA -0.404 51.641 52.037 0.013 0.000 0.690 211 A CB 1.528 20.544 19.000 0.027 0.000 1.287 211 A HN 0.556 nan 8.150 nan 0.000 0.402 212 F N 2.788 122.751 119.950 0.022 0.000 2.420 212 F HA 0.792 5.319 4.527 -0.000 0.000 0.342 212 F C -0.802 175.097 175.800 0.164 0.000 1.113 212 F CA -1.338 56.660 58.000 -0.005 0.000 1.059 212 F CB 0.835 39.939 39.000 0.174 0.000 1.128 212 F HN 0.628 nan 8.300 nan 0.000 0.475 213 F N 4.890 124.257 119.950 -0.970 0.000 2.643 213 F HA 0.830 5.357 4.527 -0.000 0.000 0.314 213 F C -1.983 173.374 175.800 -0.738 0.000 1.096 213 F CA -1.592 56.003 58.000 -0.674 0.000 0.953 213 F CB 1.341 40.114 39.000 -0.380 0.000 1.345 213 F HN 0.288 nan 8.300 nan 0.000 0.468 214 I N 2.350 122.759 120.570 -0.269 0.000 2.499 214 I HA 0.626 4.796 4.170 -0.000 0.000 0.288 214 I C -0.734 175.398 176.117 0.025 0.000 1.048 214 I CA -0.528 60.627 61.300 -0.241 0.000 1.062 214 I CB 2.153 40.049 38.000 -0.174 0.000 1.238 214 I HN 0.929 nan 8.210 nan 0.000 0.426 215 S N 3.831 119.554 115.700 0.038 0.000 2.776 215 S HA 0.504 4.974 4.470 -0.000 0.000 0.292 215 S C -0.997 173.642 174.600 0.065 0.000 1.187 215 S CA -1.134 57.123 58.200 0.096 0.000 0.834 215 S CB 1.410 64.716 63.200 0.177 0.000 1.199 215 S HN 0.637 nan 8.310 nan 0.000 0.514 216 N N 0.976 119.713 118.700 0.063 0.000 2.416 216 N HA 0.059 4.799 4.740 -0.000 0.000 0.246 216 N C 1.734 177.268 175.510 0.039 0.000 1.260 216 N CA 0.093 53.178 53.050 0.057 0.000 0.897 216 N CB 0.155 38.669 38.487 0.045 0.000 1.110 216 N HN 0.901 nan 8.380 nan 0.000 0.439 217 I N -1.904 118.686 120.570 0.034 0.000 2.248 217 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 217 I C 0.811 176.908 176.117 -0.032 0.000 1.107 217 I CA 1.695 62.995 61.300 -0.000 0.000 1.373 217 I CB -0.471 37.522 38.000 -0.011 0.000 1.055 217 I HN 0.438 nan 8.210 nan 0.000 0.418 218 D N 1.343 121.726 120.400 -0.027 0.000 2.370 218 D HA 0.046 4.686 4.640 -0.000 0.000 0.230 218 D C 0.763 177.045 176.300 -0.031 0.000 1.143 218 D CA -0.131 53.844 54.000 -0.041 0.000 0.834 218 D CB -0.198 40.577 40.800 -0.041 0.000 0.944 218 D HN 0.301 nan 8.370 nan 0.000 0.504 219 S N 0.437 116.130 115.700 -0.012 0.000 2.560 219 S HA 0.295 4.765 4.470 -0.000 0.000 0.284 219 S C 0.166 174.748 174.600 -0.030 0.000 1.327 219 S CA -0.281 57.910 58.200 -0.014 0.000 1.055 219 S CB 0.282 63.500 63.200 0.030 0.000 0.868 219 S HN 0.450 nan 8.310 nan 0.000 0.506 220 S N 4.240 119.903 115.700 -0.063 0.000 2.627 220 S HA 0.575 5.045 4.470 -0.000 0.000 0.283 220 S C -0.460 174.071 174.600 -0.115 0.000 1.127 220 S CA -1.057 57.099 58.200 -0.072 0.000 0.863 220 S CB 0.590 63.754 63.200 -0.060 0.000 1.121 220 S HN 0.692 nan 8.310 nan 0.000 0.479 221 I N 2.230 122.730 120.570 -0.117 0.000 2.662 221 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 221 I C -2.197 173.848 176.117 -0.120 0.000 1.161 221 I CA -1.373 59.839 61.300 -0.147 0.000 1.415 221 I CB 0.012 37.939 38.000 -0.121 0.000 1.385 221 I HN 0.441 nan 8.210 nan 0.000 0.552 222 P HA 0.055 nan 4.420 nan 0.000 0.271 222 P C -0.638 176.620 177.300 -0.070 0.000 1.220 222 P CA -0.145 62.900 63.100 -0.092 0.000 0.768 222 P CB 0.470 32.114 31.700 -0.093 0.000 0.848 223 S N 2.602 118.271 115.700 -0.052 0.000 2.563 223 S HA 0.272 4.742 4.470 -0.000 0.000 0.294 223 S C 1.604 176.181 174.600 -0.037 0.000 1.279 223 S CA 0.782 58.957 58.200 -0.043 0.000 1.069 223 S CB -0.496 62.683 63.200 -0.034 0.000 0.828 223 S HN 0.937 nan 8.310 nan 0.000 0.497 224 G N 2.326 111.103 108.800 -0.039 0.000 2.162 224 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 224 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 224 G C 0.509 175.390 174.900 -0.033 0.000 0.976 224 G CA 0.257 45.337 45.100 -0.033 0.000 0.655 224 G HN 1.270 nan 8.290 nan 0.000 0.533 225 S N 0.582 116.256 115.700 -0.043 0.000 3.033 225 S HA 0.430 4.900 4.470 -0.000 0.000 0.258 225 S C 1.071 175.644 174.600 -0.044 0.000 1.207 225 S CA 0.811 58.986 58.200 -0.041 0.000 1.248 225 S CB -0.425 62.733 63.200 -0.071 0.000 0.932 225 S HN 1.354 nan 8.310 nan 0.000 0.472 226 T N -2.187 112.343 114.554 -0.039 0.000 2.814 226 T HA 0.709 5.059 4.350 -0.000 0.000 0.284 226 T C 1.264 175.946 174.700 -0.029 0.000 0.998 226 T CA -0.094 61.981 62.100 -0.041 0.000 0.935 226 T CB 0.184 69.025 68.868 -0.046 0.000 1.167 226 T HN 1.172 nan 8.240 nan 0.000 0.545 227 G N 1.623 110.402 108.800 -0.035 0.000 2.596 227 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.295 227 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.295 227 G C 0.846 175.756 174.900 0.016 0.000 1.240 227 G CA 0.945 46.028 45.100 -0.029 0.000 0.985 227 G HN 1.249 nan 8.290 nan 0.000 0.555 228 R N 0.737 121.263 120.500 0.044 0.000 2.341 228 R HA 0.137 4.476 4.340 -0.000 0.000 0.213 228 R C 2.231 178.581 176.300 0.084 0.000 1.082 228 R CA 1.796 57.950 56.100 0.090 0.000 1.017 228 R CB -0.404 29.960 30.300 0.107 0.000 0.860 228 R HN 0.504 nan 8.270 nan 0.000 0.473 229 L N 1.002 122.263 121.223 0.063 0.000 2.558 229 L HA 0.146 4.486 4.340 -0.000 0.000 0.225 229 L C 0.736 177.649 176.870 0.072 0.000 1.128 229 L CA 0.035 54.931 54.840 0.094 0.000 0.868 229 L CB -0.239 41.859 42.059 0.065 0.000 1.006 229 L HN 0.190 nan 8.230 nan 0.000 0.454 230 L N 0.633 121.872 121.223 0.026 0.000 3.970 230 L HA -0.318 4.022 4.340 -0.000 0.000 0.425 230 L C 1.259 178.054 176.870 -0.124 0.000 1.162 230 L CA 0.420 55.244 54.840 -0.026 0.000 0.968 230 L CB -2.446 39.617 42.059 0.007 0.000 1.896 230 L HN 0.561 nan 8.230 nan 0.000 1.006 231 G N -1.149 107.572 108.800 -0.132 0.000 2.180 231 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 231 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 231 G C 0.690 175.369 174.900 -0.369 0.000 0.989 231 G CA 0.738 45.712 45.100 -0.210 0.000 0.692 231 G HN 0.479 nan 8.290 nan 0.000 0.526 232 L N -2.388 118.583 121.223 -0.420 0.000 2.500 232 L HA 0.482 4.822 4.340 -0.000 0.000 0.219 232 L C 0.729 177.033 176.870 -0.943 0.000 1.057 232 L CA 0.151 54.508 54.840 -0.804 0.000 0.854 232 L CB 0.175 41.632 42.059 -1.003 0.000 1.078 232 L HN 0.130 nan 8.230 nan 0.000 0.480 233 F N -0.211 119.659 119.950 -0.132 0.000 2.561 233 F HA 0.402 4.929 4.527 -0.000 0.000 0.321 233 F C -1.627 174.130 175.800 -0.072 0.000 1.065 233 F CA -2.075 55.872 58.000 -0.090 0.000 0.934 233 F CB 0.717 39.678 39.000 -0.064 0.000 1.215 233 F HN -0.310 nan 8.300 nan 0.000 0.471 234 P HA 0.006 nan 4.420 nan 0.000 0.231 234 P C -0.766 176.566 177.300 0.053 0.000 1.168 234 P CA 1.050 64.182 63.100 0.052 0.000 0.779 234 P CB 0.269 31.990 31.700 0.034 0.000 0.844 235 D N -2.077 118.370 120.400 0.078 0.000 2.677 235 D HA 0.418 5.058 4.640 -0.000 0.000 0.298 235 D C -0.513 175.795 176.300 0.014 0.000 1.250 235 D CA -0.978 53.042 54.000 0.035 0.000 0.888 235 D CB 0.021 40.829 40.800 0.014 0.000 1.397 235 D HN -0.171 nan 8.370 nan 0.000 0.461 236 A N 0.007 122.817 122.820 -0.017 0.000 2.462 236 A HA 0.241 4.561 4.320 -0.000 0.000 0.261 236 A C 0.144 177.676 177.584 -0.086 0.000 1.323 236 A CA -0.422 51.582 52.037 -0.055 0.000 0.913 236 A CB -1.074 17.908 19.000 -0.030 0.000 1.028 236 A HN 0.394 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.651 118.700 -0.082 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667