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 3enr_1_A 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 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.052 52.037 0.026 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 D N 1.302 121.713 120.400 0.019 0.000 2.317 2 D HA 0.579 5.241 4.640 0.037 0.000 0.234 2 D C -0.574 175.744 176.300 0.030 0.000 1.112 2 D CA 0.599 54.604 54.000 0.008 0.000 0.840 2 D CB 1.150 41.931 40.800 -0.032 0.000 1.078 2 D HN 0.416 nan 8.370 nan 0.000 0.486 3 T N 3.934 118.516 114.554 0.047 0.000 2.817 3 T HA 0.415 4.787 4.350 0.037 0.000 0.293 3 T C 0.052 174.792 174.700 0.067 0.000 0.964 3 T CA -0.412 61.733 62.100 0.076 0.000 1.085 3 T CB 0.532 69.456 68.868 0.094 0.000 0.921 3 T HN 0.189 nan 8.240 nan 0.000 0.502 4 I N 3.680 124.310 120.570 0.099 0.000 2.534 4 I HA 0.396 4.588 4.170 0.037 0.000 0.288 4 I C -0.664 175.553 176.117 0.166 0.000 1.077 4 I CA -0.773 60.577 61.300 0.083 0.000 1.051 4 I CB 2.011 39.955 38.000 -0.093 0.000 1.234 4 I HN 0.324 nan 8.210 nan 0.000 0.425 5 V N 5.107 125.107 119.914 0.142 0.000 2.487 5 V HA 0.900 5.042 4.120 0.037 0.000 0.298 5 V C 0.035 176.225 176.094 0.159 0.000 1.028 5 V CA -0.380 62.016 62.300 0.161 0.000 0.860 5 V CB 1.770 33.676 31.823 0.140 0.000 0.991 5 V HN 0.919 nan 8.190 nan 0.000 0.427 6 A N 4.058 126.999 122.820 0.203 0.000 2.594 6 A HA 0.931 5.273 4.320 0.037 0.000 0.291 6 A C -1.536 176.194 177.584 0.244 0.000 1.105 6 A CA -0.599 51.562 52.037 0.206 0.000 0.694 6 A CB 2.273 21.382 19.000 0.182 0.000 1.291 6 A HN 0.665 nan 8.150 nan 0.000 0.410 7 V N 2.054 122.137 119.914 0.283 0.000 2.409 7 V HA 0.403 4.546 4.120 0.037 0.000 0.290 7 V C -0.357 175.851 176.094 0.189 0.000 1.017 7 V CA -0.418 62.035 62.300 0.255 0.000 0.841 7 V CB 1.089 33.113 31.823 0.335 0.000 1.003 7 V HN 0.990 nan 8.190 nan 0.000 0.426 8 E N 5.124 125.395 120.200 0.118 0.000 2.242 8 E HA 0.680 5.053 4.350 0.037 0.000 0.275 8 E C -1.257 175.311 176.600 -0.054 0.000 1.002 8 E CA -0.964 55.469 56.400 0.054 0.000 0.841 8 E CB 1.921 31.669 29.700 0.079 0.000 1.109 8 E HN 0.342 nan 8.360 nan 0.000 0.394 9 L N 2.921 124.067 121.223 -0.128 0.000 2.504 9 L HA 0.207 4.569 4.340 0.037 0.000 0.249 9 L C -0.648 176.230 176.870 0.014 0.000 1.120 9 L CA -0.340 54.312 54.840 -0.313 0.000 0.997 9 L CB 0.560 42.269 42.059 -0.583 0.000 1.349 9 L HN 0.622 nan 8.230 nan 0.000 0.439 10 D N 0.625 121.002 120.400 -0.039 0.000 2.359 10 D HA 0.059 4.721 4.640 0.037 0.000 0.250 10 D C 1.332 177.642 176.300 0.017 0.000 1.264 10 D CA 0.173 54.100 54.000 -0.122 0.000 0.911 10 D CB 1.065 41.500 40.800 -0.608 0.000 1.056 10 D HN 0.560 nan 8.370 nan 0.000 0.499 11 T N 1.151 115.804 114.554 0.165 0.000 3.023 11 T HA -0.070 4.303 4.350 0.037 0.000 0.266 11 T C 0.768 175.533 174.700 0.108 0.000 1.093 11 T CA 0.399 62.568 62.100 0.116 0.000 1.129 11 T CB -0.077 68.860 68.868 0.115 0.000 0.899 11 T HN 0.332 nan 8.240 nan 0.000 0.491 12 Y N 2.971 123.280 120.300 0.016 0.000 2.328 12 Y HA 0.484 5.055 4.550 0.036 0.000 0.336 12 Y C -2.972 172.974 175.900 0.075 0.000 0.960 12 Y CA -3.237 54.875 58.100 0.021 0.000 1.134 12 Y CB 1.908 40.401 38.460 0.055 0.000 1.166 12 Y HN -0.052 nan 8.280 nan 0.000 0.464 13 P HA 0.219 nan 4.420 nan 0.000 0.280 13 P C -1.369 175.808 177.300 -0.204 0.000 1.300 13 P CA 0.012 62.989 63.100 -0.204 0.000 0.785 13 P CB 0.269 31.804 31.700 -0.276 0.000 0.874 14 N N 1.481 120.181 118.700 -0.001 0.000 3.194 14 N HA 0.056 4.819 4.740 0.037 0.000 0.271 14 N C 0.949 176.450 175.510 -0.015 0.000 1.308 14 N CA -0.217 52.866 53.050 0.054 0.000 1.042 14 N CB 0.249 38.819 38.487 0.140 0.000 1.310 14 N HN 0.334 nan 8.380 nan 0.000 0.502 15 T N -1.541 112.976 114.554 -0.062 0.000 2.751 15 T HA -0.322 4.050 4.350 0.037 0.000 0.268 15 T C 1.474 176.146 174.700 -0.047 0.000 1.045 15 T CA 1.695 63.748 62.100 -0.078 0.000 1.142 15 T CB -0.236 68.589 68.868 -0.071 0.000 0.851 15 T HN 0.538 nan 8.240 nan 0.000 0.474 16 D N 2.489 122.879 120.400 -0.015 0.000 2.178 16 D HA -0.112 4.550 4.640 0.037 0.000 0.202 16 D C 1.862 178.153 176.300 -0.014 0.000 0.974 16 D CA 1.141 55.138 54.000 -0.007 0.000 0.841 16 D CB -0.393 40.416 40.800 0.015 0.000 0.953 16 D HN 0.716 nan 8.370 nan 0.000 0.478 17 I N -3.988 116.574 120.570 -0.013 0.000 3.874 17 I HA 0.547 4.739 4.170 0.037 0.000 0.331 17 I C 1.203 177.290 176.117 -0.050 0.000 1.489 17 I CA -0.093 61.193 61.300 -0.024 0.000 1.187 17 I CB 0.581 38.576 38.000 -0.008 0.000 1.150 17 I HN 0.112 nan 8.210 nan 0.000 0.412 18 G N 0.740 109.501 108.800 -0.065 0.000 2.217 18 G HA2 -0.262 3.720 3.960 0.037 0.000 0.246 18 G HA3 -0.262 3.720 3.960 0.037 0.000 0.246 18 G C -0.138 174.673 174.900 -0.149 0.000 0.990 18 G CA 0.095 45.139 45.100 -0.095 0.000 0.627 18 G HN 0.497 nan 8.290 nan 0.000 0.522 19 D N 2.460 122.773 120.400 -0.144 0.000 2.488 19 D HA 0.444 5.106 4.640 0.037 0.000 0.238 19 D C -1.685 174.376 176.300 -0.398 0.000 1.138 19 D CA -0.550 53.288 54.000 -0.269 0.000 0.873 19 D CB 0.849 41.599 40.800 -0.083 0.000 1.183 19 D HN 0.176 nan 8.370 nan 0.000 0.458 20 P HA 0.036 nan 4.420 nan 0.000 0.272 20 P C 0.167 177.047 177.300 -0.700 0.000 1.240 20 P CA -0.219 62.442 63.100 -0.732 0.000 0.791 20 P CB 0.469 31.488 31.700 -1.135 0.000 0.978 21 S N 0.071 115.453 115.700 -0.529 0.000 2.981 21 S HA 0.063 4.555 4.470 0.037 0.000 0.235 21 S C -0.111 174.409 174.600 -0.133 0.000 0.983 21 S CA 0.163 58.216 58.200 -0.245 0.000 1.051 21 S CB -1.548 61.626 63.200 -0.043 0.000 0.814 21 S HN 0.477 nan 8.310 nan 0.000 0.518 22 Y N -3.800 116.482 120.300 -0.030 0.000 2.677 22 Y HA 0.656 5.228 4.550 0.036 0.000 0.334 22 Y C -3.406 172.583 175.900 0.149 0.000 1.196 22 Y CA -3.133 54.967 58.100 -0.001 0.000 1.059 22 Y CB -0.111 38.348 38.460 -0.000 0.000 1.315 22 Y HN -0.193 nan 8.280 nan 0.000 0.455 23 P HA 0.101 nan 4.420 nan 0.000 0.264 23 P C -0.859 176.741 177.300 0.501 0.000 1.193 23 P CA 1.074 64.311 63.100 0.227 0.000 0.763 23 P CB 0.501 32.166 31.700 -0.059 0.000 0.810 24 H N 2.454 121.776 119.070 0.419 0.000 2.960 24 H HA 0.669 5.248 4.556 0.038 0.000 0.338 24 H C -0.379 175.193 175.328 0.406 0.000 1.261 24 H CA -1.331 54.991 56.048 0.456 0.000 1.136 24 H CB 1.336 31.234 29.762 0.227 0.000 1.875 24 H HN 0.368 nan 8.280 nan 0.000 0.550 25 I N -1.050 119.713 120.570 0.321 0.000 2.509 25 I HA 0.850 5.042 4.170 0.037 0.000 0.293 25 I C -0.339 175.885 176.117 0.178 0.000 1.020 25 I CA -0.805 60.542 61.300 0.079 0.000 1.088 25 I CB 2.180 40.128 38.000 -0.086 0.000 1.267 25 I HN 0.779 nan 8.210 nan 0.000 0.430 26 G N 5.488 114.372 108.800 0.141 0.000 2.695 26 G HA2 0.703 4.685 3.960 0.037 0.000 0.290 26 G HA3 0.703 4.685 3.960 0.037 0.000 0.290 26 G C -1.475 173.491 174.900 0.111 0.000 1.410 26 G CA -0.845 44.343 45.100 0.146 0.000 0.844 26 G HN 0.635 nan 8.290 nan 0.000 0.478 27 I N 1.657 122.270 120.570 0.073 0.000 2.390 27 I HA 0.233 4.425 4.170 0.037 0.000 0.283 27 I C -1.082 175.030 176.117 -0.008 0.000 1.016 27 I CA -0.741 60.603 61.300 0.073 0.000 1.151 27 I CB 1.668 39.727 38.000 0.098 0.000 1.293 27 I HN 0.234 nan 8.210 nan 0.000 0.458 28 D N 8.124 128.563 120.400 0.065 0.000 2.317 28 D HA 0.342 5.004 4.640 0.037 0.000 0.234 28 D C -0.072 176.272 176.300 0.074 0.000 1.112 28 D CA -0.200 53.820 54.000 0.033 0.000 0.840 28 D CB 2.051 42.923 40.800 0.121 0.000 1.078 28 D HN 0.208 nan 8.370 nan 0.000 0.486 29 I N 2.559 123.123 120.570 -0.010 0.000 2.307 29 I HA 0.082 4.274 4.170 0.037 0.000 0.287 29 I C 0.960 177.104 176.117 0.045 0.000 1.054 29 I CA -0.337 60.997 61.300 0.056 0.000 1.218 29 I CB 0.446 38.478 38.000 0.053 0.000 1.398 29 I HN 0.422 nan 8.210 nan 0.000 0.475 30 K N 1.862 122.346 120.400 0.140 0.000 3.349 30 K HA -0.203 4.139 4.320 0.037 0.000 0.310 30 K C 0.294 176.870 176.600 -0.041 0.000 1.267 30 K CA 1.017 57.397 56.287 0.154 0.000 0.920 30 K CB -0.940 31.615 32.500 0.092 0.000 1.240 30 K HN 0.624 nan 8.250 nan 0.000 0.453 31 S N -0.582 114.913 115.700 -0.343 0.000 2.536 31 S HA 0.344 4.836 4.470 0.037 0.000 0.271 31 S C 0.289 174.229 174.600 -1.101 0.000 1.134 31 S CA -0.375 57.399 58.200 -0.709 0.000 0.897 31 S CB 2.369 65.367 63.200 -0.337 0.000 1.094 31 S HN 0.101 nan 8.310 nan 0.000 0.473 32 V N 4.196 123.345 119.914 -1.276 0.000 3.078 32 V HA 0.197 4.339 4.120 0.037 0.000 0.265 32 V C 0.828 176.745 176.094 -0.295 0.000 1.122 32 V CA 1.258 63.115 62.300 -0.738 0.000 1.141 32 V CB -0.588 31.034 31.823 -0.336 0.000 0.735 32 V HN 0.713 nan 8.190 nan 0.000 0.498 33 R N 1.635 121.961 120.500 -0.291 0.000 2.296 33 R HA 0.297 4.659 4.340 0.037 0.000 0.327 33 R C 0.434 176.638 176.300 -0.160 0.000 1.137 33 R CA -0.058 55.940 56.100 -0.169 0.000 1.020 33 R CB 0.549 30.760 30.300 -0.147 0.000 1.110 33 R HN 0.423 nan 8.270 nan 0.000 0.499 34 S N 2.503 118.139 115.700 -0.107 0.000 2.561 34 S HA -0.051 4.441 4.470 0.037 0.000 0.294 34 S C 1.123 175.632 174.600 -0.152 0.000 1.294 34 S CA -0.111 58.031 58.200 -0.095 0.000 1.055 34 S CB 0.754 63.948 63.200 -0.010 0.000 0.819 34 S HN 0.467 nan 8.310 nan 0.000 0.503 35 K N 0.796 121.043 120.400 -0.254 0.000 2.487 35 K HA 0.177 4.519 4.320 0.037 0.000 0.192 35 K C 0.086 176.506 176.600 -0.301 0.000 1.027 35 K CA 0.440 56.489 56.287 -0.397 0.000 1.054 35 K CB -0.078 31.881 32.500 -0.901 0.000 0.824 35 K HN 0.516 nan 8.250 nan 0.000 0.510 36 K N 0.086 120.395 120.400 -0.152 0.000 2.609 36 K HA 0.069 4.411 4.320 0.037 0.000 0.261 36 K C -1.207 175.416 176.600 0.038 0.000 0.945 36 K CA -0.163 56.118 56.287 -0.010 0.000 0.898 36 K CB 0.918 33.464 32.500 0.076 0.000 1.349 36 K HN 0.048 nan 8.250 nan 0.000 0.420 37 T N -0.050 114.544 114.554 0.067 0.000 2.858 37 T HA 0.982 5.354 4.350 0.037 0.000 0.285 37 T C -0.959 173.842 174.700 0.168 0.000 1.052 37 T CA -0.542 61.632 62.100 0.123 0.000 1.009 37 T CB 1.884 70.785 68.868 0.055 0.000 1.241 37 T HN 0.816 nan 8.240 nan 0.000 0.542 38 A N 0.637 123.607 122.820 0.251 0.000 2.577 38 A HA 0.662 5.004 4.320 0.037 0.000 0.297 38 A C -0.731 177.090 177.584 0.394 0.000 1.060 38 A CA -0.975 51.220 52.037 0.263 0.000 0.697 38 A CB 1.293 20.407 19.000 0.190 0.000 1.281 38 A HN 1.031 nan 8.150 nan 0.000 0.402 39 K N 0.865 121.478 120.400 0.355 0.000 2.451 39 K HA 0.225 4.568 4.320 0.037 0.000 0.280 39 K C -1.061 175.760 176.600 0.368 0.000 1.020 39 K CA 0.205 56.690 56.287 0.331 0.000 1.008 39 K CB 0.413 32.814 32.500 -0.164 0.000 0.917 39 K HN 0.660 nan 8.250 nan 0.000 0.478 40 W N 6.058 127.483 121.300 0.209 0.000 2.499 40 W HA 0.311 4.990 4.660 0.031 0.000 0.320 40 W C -1.151 175.464 176.519 0.160 0.000 1.010 40 W CA -1.190 56.264 57.345 0.181 0.000 1.267 40 W CB 0.588 30.165 29.460 0.195 0.000 1.316 40 W HN 0.486 nan 8.180 nan 0.000 0.431 41 N N 6.539 125.278 118.700 0.065 0.000 2.744 41 N HA -0.021 4.741 4.740 0.037 0.000 0.290 41 N C 0.557 175.839 175.510 -0.379 0.000 1.206 41 N CA 0.236 53.207 53.050 -0.132 0.000 1.119 41 N CB 0.008 38.483 38.487 -0.020 0.000 1.449 41 N HN 0.391 nan 8.380 nan 0.000 0.514 42 M N 1.227 120.347 119.600 -0.800 0.000 2.248 42 M HA -0.067 4.435 4.480 0.037 0.000 0.343 42 M C -0.213 175.776 176.300 -0.518 0.000 1.243 42 M CA 0.899 55.625 55.300 -0.956 0.000 1.025 42 M CB 0.035 32.029 32.600 -1.009 0.000 1.759 42 M HN 0.369 nan 8.290 nan 0.000 0.452 43 Q N 3.970 123.446 119.800 -0.540 0.000 2.320 43 Q HA 0.296 4.658 4.340 0.037 0.000 0.268 43 Q C -0.888 174.958 176.000 -0.256 0.000 1.023 43 Q CA -0.487 55.006 55.803 -0.516 0.000 0.744 43 Q CB 1.243 29.442 28.738 -0.898 0.000 1.246 43 Q HN 0.668 nan 8.270 nan 0.000 0.462 44 N N 0.521 119.136 118.700 -0.143 0.000 2.458 44 N HA 0.146 4.908 4.740 0.037 0.000 0.258 44 N C 0.903 176.407 175.510 -0.010 0.000 1.219 44 N CA 1.376 54.405 53.050 -0.036 0.000 0.902 44 N CB 0.402 38.870 38.487 -0.032 0.000 1.076 44 N HN 0.836 nan 8.380 nan 0.000 0.455 45 G N 1.182 110.014 108.800 0.053 0.000 2.168 45 G HA2 -0.261 3.722 3.960 0.037 0.000 0.257 45 G HA3 -0.261 3.722 3.960 0.037 0.000 0.257 45 G C -0.191 174.750 174.900 0.068 0.000 0.997 45 G CA 0.315 45.452 45.100 0.061 0.000 0.708 45 G HN 0.469 nan 8.290 nan 0.000 0.520 46 K N -0.451 120.008 120.400 0.098 0.000 2.221 46 K HA 0.679 5.021 4.320 0.037 0.000 0.243 46 K C 0.210 176.956 176.600 0.243 0.000 0.968 46 K CA -0.842 55.528 56.287 0.137 0.000 0.846 46 K CB 2.143 34.663 32.500 0.034 0.000 1.141 46 K HN 0.129 nan 8.250 nan 0.000 0.434 47 V N 1.376 121.392 119.914 0.170 0.000 2.364 47 V HA 0.454 4.596 4.120 0.037 0.000 0.272 47 V C 0.747 176.739 176.094 -0.171 0.000 1.036 47 V CA -0.741 61.556 62.300 -0.005 0.000 0.880 47 V CB 0.866 32.686 31.823 -0.005 0.000 0.991 47 V HN 0.824 nan 8.190 nan 0.000 0.460 48 G N 3.025 111.343 108.800 -0.804 0.000 2.537 48 G HA2 0.712 4.695 3.960 0.037 0.000 0.323 48 G HA3 0.712 4.695 3.960 0.037 0.000 0.323 48 G C -0.727 173.498 174.900 -1.126 0.000 1.207 48 G CA -0.532 43.757 45.100 -1.351 0.000 0.976 48 G HN 0.570 nan 8.290 nan 0.000 0.487 49 T N -0.085 114.075 114.554 -0.658 0.000 2.881 49 T HA 0.650 5.023 4.350 0.037 0.000 0.290 49 T C -0.360 174.171 174.700 -0.280 0.000 1.000 49 T CA -0.152 61.716 62.100 -0.387 0.000 0.978 49 T CB 1.640 70.369 68.868 -0.232 0.000 0.997 49 T HN 0.944 nan 8.240 nan 0.000 0.443 50 A N 3.176 125.692 122.820 -0.506 0.000 2.331 50 A HA 0.744 5.086 4.320 0.037 0.000 0.320 50 A C -0.763 176.484 177.584 -0.561 0.000 1.138 50 A CA -0.735 50.983 52.037 -0.533 0.000 0.790 50 A CB 0.759 19.226 19.000 -0.888 0.000 1.206 50 A HN 0.941 nan 8.150 nan 0.000 0.470 51 H N 1.891 120.814 119.070 -0.245 0.000 2.529 51 H HA 0.531 5.108 4.556 0.034 0.000 0.348 51 H C -1.415 173.852 175.328 -0.102 0.000 1.079 51 H CA -0.357 55.599 56.048 -0.153 0.000 1.198 51 H CB 1.819 31.517 29.762 -0.107 0.000 1.521 51 H HN 0.482 nan 8.280 nan 0.000 0.514 52 I N 4.641 125.230 120.570 0.031 0.000 2.465 52 I HA 0.305 4.497 4.170 0.037 0.000 0.291 52 I C 0.064 176.198 176.117 0.027 0.000 1.014 52 I CA -0.514 60.825 61.300 0.065 0.000 1.093 52 I CB 1.838 39.908 38.000 0.117 0.000 1.267 52 I HN 0.449 nan 8.210 nan 0.000 0.431 53 I N 2.927 123.480 120.570 -0.028 0.000 2.865 53 I HA 0.719 4.911 4.170 0.037 0.000 0.302 53 I C -1.774 174.205 176.117 -0.230 0.000 1.140 53 I CA -1.017 60.180 61.300 -0.171 0.000 1.021 53 I CB 2.528 40.453 38.000 -0.125 0.000 1.233 53 I HN 0.622 nan 8.210 nan 0.000 0.427 54 Y N 3.869 123.796 120.300 -0.622 0.000 2.558 54 Y HA 0.559 5.130 4.550 0.036 0.000 0.333 54 Y C -1.953 173.712 175.900 -0.391 0.000 1.125 54 Y CA -0.642 57.142 58.100 -0.527 0.000 1.039 54 Y CB 1.946 39.954 38.460 -0.752 0.000 1.331 54 Y HN 0.958 nan 8.280 nan 0.000 0.456 55 N N 0.374 118.524 118.700 -0.916 0.000 2.331 55 N HA 0.308 5.070 4.740 0.037 0.000 0.280 55 N C -0.657 174.355 175.510 -0.831 0.000 1.155 55 N CA -0.236 52.459 53.050 -0.591 0.000 0.822 55 N CB 1.878 40.166 38.487 -0.331 0.000 1.619 55 N HN 0.479 nan 8.380 nan 0.000 0.476 56 S N 0.027 115.494 115.700 -0.389 0.000 2.603 56 S HA -0.023 4.469 4.470 0.037 0.000 0.229 56 S C 1.052 175.542 174.600 -0.184 0.000 0.972 56 S CA 0.520 58.588 58.200 -0.220 0.000 0.935 56 S CB -0.428 62.786 63.200 0.022 0.000 0.769 56 S HN 0.386 nan 8.310 nan 0.000 0.536 57 V N 1.858 121.648 119.914 -0.205 0.000 2.426 57 V HA -0.002 4.140 4.120 0.037 0.000 0.242 57 V C 2.005 178.005 176.094 -0.157 0.000 1.036 57 V CA 1.509 63.723 62.300 -0.143 0.000 1.044 57 V CB -0.473 31.280 31.823 -0.118 0.000 0.688 57 V HN 0.399 nan 8.190 nan 0.000 0.462 58 D N -0.156 120.117 120.400 -0.211 0.000 2.323 58 D HA 0.007 4.669 4.640 0.037 0.000 0.209 58 D C 0.886 177.069 176.300 -0.195 0.000 0.973 58 D CA 0.206 54.095 54.000 -0.184 0.000 0.874 58 D CB -0.171 40.517 40.800 -0.187 0.000 0.930 58 D HN 0.380 nan 8.370 nan 0.000 0.521 59 K N 0.304 120.531 120.400 -0.288 0.000 3.156 59 K HA -0.245 4.097 4.320 0.037 0.000 0.266 59 K C 0.170 176.721 176.600 -0.082 0.000 0.966 59 K CA 0.339 56.510 56.287 -0.194 0.000 0.719 59 K CB -1.091 31.374 32.500 -0.057 0.000 1.333 59 K HN 0.181 nan 8.250 nan 0.000 0.468 60 R N 1.096 121.493 120.500 -0.171 0.000 2.628 60 R HA 0.449 4.811 4.340 0.037 0.000 0.288 60 R C -1.601 174.774 176.300 0.125 0.000 0.980 60 R CA -0.923 55.169 56.100 -0.013 0.000 0.891 60 R CB 1.133 31.390 30.300 -0.072 0.000 1.188 60 R HN 0.121 nan 8.270 nan 0.000 0.450 61 L N 2.742 124.131 121.223 0.275 0.000 2.313 61 L HA 0.570 4.932 4.340 0.037 0.000 0.283 61 L C -1.398 175.593 176.870 0.202 0.000 1.013 61 L CA 0.193 55.227 54.840 0.322 0.000 0.816 61 L CB 2.010 44.301 42.059 0.387 0.000 1.236 61 L HN 0.644 nan 8.230 nan 0.000 0.419 62 S N 3.251 119.033 115.700 0.136 0.000 2.599 62 S HA 0.993 5.485 4.470 0.037 0.000 0.287 62 S C -0.968 173.689 174.600 0.094 0.000 1.105 62 S CA -0.422 57.838 58.200 0.100 0.000 0.899 62 S CB 1.844 65.069 63.200 0.042 0.000 1.100 62 S HN 0.948 nan 8.310 nan 0.000 0.482 63 A N 1.028 123.896 122.820 0.079 0.000 2.498 63 A HA 0.878 5.220 4.320 0.037 0.000 0.298 63 A C -1.569 176.029 177.584 0.022 0.000 1.075 63 A CA -0.745 51.327 52.037 0.058 0.000 0.714 63 A CB 1.436 20.478 19.000 0.070 0.000 1.299 63 A HN 0.696 nan 8.150 nan 0.000 0.407 64 V N 1.448 121.365 119.914 0.006 0.000 2.569 64 V HA 0.501 4.644 4.120 0.037 0.000 0.301 64 V C -0.731 175.351 176.094 -0.019 0.000 1.044 64 V CA -0.534 61.763 62.300 -0.005 0.000 0.874 64 V CB 1.538 33.343 31.823 -0.029 0.000 1.002 64 V HN 0.761 nan 8.190 nan 0.000 0.424 65 V N 3.687 123.564 119.914 -0.063 0.000 2.513 65 V HA 0.905 5.047 4.120 0.037 0.000 0.299 65 V C 0.079 176.167 176.094 -0.010 0.000 1.035 65 V CA -0.304 61.926 62.300 -0.118 0.000 0.889 65 V CB 1.775 33.366 31.823 -0.388 0.000 0.988 65 V HN 1.047 nan 8.190 nan 0.000 0.440 66 S N 3.366 119.029 115.700 -0.061 0.000 2.570 66 S HA 0.836 5.329 4.470 0.037 0.000 0.270 66 S C -1.652 172.835 174.600 -0.187 0.000 1.149 66 S CA -0.791 57.406 58.200 -0.005 0.000 0.837 66 S CB 1.750 64.971 63.200 0.035 0.000 1.124 66 S HN 0.446 nan 8.310 nan 0.000 0.465 67 Y N -0.095 120.262 120.300 0.096 0.000 2.536 67 Y HA 0.598 5.167 4.550 0.031 0.000 0.347 67 Y C -2.680 173.243 175.900 0.037 0.000 1.000 67 Y CA -2.260 55.870 58.100 0.050 0.000 1.051 67 Y CB 1.751 40.257 38.460 0.077 0.000 1.259 67 Y HN 0.473 nan 8.280 nan 0.000 0.468 68 P HA 0.130 nan 4.420 nan 0.000 0.266 68 P C -0.892 176.470 177.300 0.103 0.000 1.215 68 P CA 0.448 63.609 63.100 0.102 0.000 0.763 68 P CB 0.098 31.844 31.700 0.076 0.000 0.806 69 N N 0.899 119.648 118.700 0.083 0.000 2.816 69 N HA -0.068 4.694 4.740 0.037 0.000 0.247 69 N C -0.754 174.803 175.510 0.078 0.000 1.100 69 N CA 0.864 53.954 53.050 0.065 0.000 0.687 69 N CB -1.551 36.963 38.487 0.045 0.000 1.003 69 N HN 0.537 nan 8.380 nan 0.000 0.554 70 A N -0.257 122.632 122.820 0.114 0.000 2.488 70 A HA 0.468 4.811 4.320 0.037 0.000 0.295 70 A C -0.948 176.724 177.584 0.147 0.000 1.045 70 A CA -0.712 51.407 52.037 0.137 0.000 0.703 70 A CB 1.373 20.501 19.000 0.213 0.000 1.271 70 A HN 0.130 nan 8.150 nan 0.000 0.400 71 D N 1.667 122.138 120.400 0.117 0.000 2.443 71 D HA 0.229 4.891 4.640 0.037 0.000 0.239 71 D C 0.390 176.778 176.300 0.147 0.000 1.136 71 D CA 0.938 55.002 54.000 0.106 0.000 0.879 71 D CB 0.939 41.785 40.800 0.078 0.000 1.195 71 D HN 0.470 nan 8.370 nan 0.000 0.443 72 S N 0.601 116.367 115.700 0.110 0.000 2.580 72 S HA 0.433 4.925 4.470 0.037 0.000 0.274 72 S C 0.097 174.772 174.600 0.125 0.000 1.329 72 S CA -0.841 57.427 58.200 0.113 0.000 1.036 72 S CB 1.525 64.756 63.200 0.052 0.000 0.919 72 S HN 0.504 nan 8.310 nan 0.000 0.515 73 A N 2.528 125.436 122.820 0.148 0.000 2.292 73 A HA 0.685 5.027 4.320 0.037 0.000 0.319 73 A C 0.063 177.694 177.584 0.078 0.000 1.206 73 A CA -0.535 51.591 52.037 0.150 0.000 0.835 73 A CB 0.615 19.757 19.000 0.236 0.000 1.164 73 A HN 0.648 nan 8.150 nan 0.000 0.505 74 T N 1.156 115.756 114.554 0.077 0.000 2.876 74 T HA 0.598 4.970 4.350 0.037 0.000 0.289 74 T C -1.295 173.450 174.700 0.075 0.000 1.014 74 T CA -0.382 61.752 62.100 0.055 0.000 0.986 74 T CB 1.543 70.435 68.868 0.040 0.000 1.021 74 T HN 0.966 nan 8.240 nan 0.000 0.458 75 V N 2.612 122.573 119.914 0.077 0.000 2.711 75 V HA 0.708 4.851 4.120 0.037 0.000 0.304 75 V C -1.168 174.997 176.094 0.118 0.000 1.097 75 V CA -0.288 62.075 62.300 0.105 0.000 0.906 75 V CB 2.187 34.081 31.823 0.117 0.000 1.015 75 V HN 0.957 nan 8.190 nan 0.000 0.427 76 S N 5.491 121.271 115.700 0.134 0.000 2.568 76 S HA 0.828 5.320 4.470 0.037 0.000 0.293 76 S C -1.753 172.987 174.600 0.234 0.000 1.089 76 S CA -0.507 57.781 58.200 0.148 0.000 0.945 76 S CB 1.967 65.217 63.200 0.084 0.000 1.077 76 S HN 0.830 nan 8.310 nan 0.000 0.485 77 Y N 1.129 121.480 120.300 0.084 0.000 2.401 77 Y HA 0.297 4.869 4.550 0.036 0.000 0.330 77 Y C -1.618 174.339 175.900 0.095 0.000 1.071 77 Y CA -0.900 57.251 58.100 0.085 0.000 1.049 77 Y CB 1.148 39.664 38.460 0.094 0.000 1.239 77 Y HN 0.558 nan 8.280 nan 0.000 0.437 78 D N 5.031 125.031 120.400 -0.668 0.000 2.339 78 D HA 0.356 5.019 4.640 0.037 0.000 0.256 78 D C -1.036 174.900 176.300 -0.606 0.000 1.214 78 D CA 0.729 54.447 54.000 -0.470 0.000 0.877 78 D CB 1.631 42.222 40.800 -0.347 0.000 1.111 78 D HN 0.358 nan 8.370 nan 0.000 0.478 79 V N 2.897 122.725 119.914 -0.143 0.000 2.789 79 V HA 0.122 4.264 4.120 0.037 0.000 0.300 79 V C -1.665 174.525 176.094 0.160 0.000 1.184 79 V CA -0.875 61.444 62.300 0.030 0.000 0.930 79 V CB 2.469 34.437 31.823 0.240 0.000 1.041 79 V HN 0.329 nan 8.190 nan 0.000 0.430 80 D N 5.327 125.783 120.400 0.093 0.000 2.347 80 D HA 0.341 5.003 4.640 0.037 0.000 0.235 80 D C 1.016 177.341 176.300 0.040 0.000 1.149 80 D CA -0.166 53.894 54.000 0.100 0.000 0.850 80 D CB 1.369 42.175 40.800 0.011 0.000 1.061 80 D HN 0.552 nan 8.370 nan 0.000 0.487 81 L N 2.503 123.750 121.223 0.039 0.000 2.465 81 L HA -0.012 4.351 4.340 0.037 0.000 0.224 81 L C 1.027 177.742 176.870 -0.259 0.000 1.145 81 L CA 0.276 55.075 54.840 -0.068 0.000 0.834 81 L CB -0.104 41.877 42.059 -0.129 0.000 0.944 81 L HN 0.319 nan 8.230 nan 0.000 0.451 82 D N 0.896 121.028 120.400 -0.447 0.000 2.351 82 D HA -0.132 4.530 4.640 0.037 0.000 0.216 82 D C 1.174 177.020 176.300 -0.757 0.000 0.968 82 D CA 0.909 54.276 54.000 -1.054 0.000 0.899 82 D CB -0.094 40.291 40.800 -0.693 0.000 0.907 82 D HN 0.613 nan 8.370 nan 0.000 0.514 83 N N -0.775 117.737 118.700 -0.313 0.000 2.217 83 N HA -0.004 4.758 4.740 0.037 0.000 0.239 83 N C 0.795 176.301 175.510 -0.006 0.000 1.330 83 N CA 0.075 53.047 53.050 -0.129 0.000 0.838 83 N CB 0.637 39.065 38.487 -0.099 0.000 1.287 83 N HN 0.143 nan 8.380 nan 0.000 0.498 84 V N -1.387 118.543 119.914 0.027 0.000 3.539 84 V HA 0.478 4.620 4.120 0.037 0.000 0.262 84 V C -0.150 176.022 176.094 0.131 0.000 1.381 84 V CA 0.179 62.528 62.300 0.081 0.000 1.060 84 V CB 0.336 32.211 31.823 0.086 0.000 0.842 84 V HN 0.056 nan 8.190 nan 0.000 0.445 85 L N 2.393 123.728 121.223 0.187 0.000 2.341 85 L HA 0.646 5.008 4.340 0.037 0.000 0.267 85 L C -2.519 174.652 176.870 0.502 0.000 1.009 85 L CA -2.034 52.977 54.840 0.284 0.000 0.819 85 L CB 2.639 44.862 42.059 0.274 0.000 1.323 85 L HN 0.048 nan 8.230 nan 0.000 0.425 86 P HA 0.115 nan 4.420 nan 0.000 0.276 86 P C 0.059 177.390 177.300 0.051 0.000 1.244 86 P CA -0.352 62.928 63.100 0.300 0.000 0.801 86 P CB 1.126 32.926 31.700 0.167 0.000 1.006 87 E N 0.372 120.302 120.200 -0.450 0.000 2.114 87 E HA -0.183 4.189 4.350 0.037 0.000 0.199 87 E C -0.255 175.956 176.600 -0.649 0.000 1.008 87 E CA 1.646 57.328 56.400 -1.197 0.000 0.810 87 E CB -0.024 29.140 29.700 -0.893 0.000 0.739 87 E HN 0.495 nan 8.360 nan 0.000 0.456 88 W N 0.160 121.297 121.300 -0.273 0.000 2.529 88 W HA 0.329 5.011 4.660 0.036 0.000 0.321 88 W C -0.018 176.458 176.519 -0.072 0.000 1.047 88 W CA -0.698 56.553 57.345 -0.156 0.000 1.216 88 W CB 1.208 30.552 29.460 -0.193 0.000 1.357 88 W HN -0.219 nan 8.180 nan 0.000 0.489 89 V N 0.314 120.329 119.914 0.169 0.000 3.084 89 V HA 0.713 4.856 4.120 0.037 0.000 0.311 89 V C -0.833 175.309 176.094 0.081 0.000 1.311 89 V CA -1.672 60.686 62.300 0.098 0.000 1.062 89 V CB 2.203 34.050 31.823 0.041 0.000 1.113 89 V HN 0.518 nan 8.190 nan 0.000 0.468 90 R N -0.226 120.279 120.500 0.007 0.000 2.725 90 R HA 0.787 5.149 4.340 0.037 0.000 0.277 90 R C -1.511 174.692 176.300 -0.162 0.000 0.987 90 R CA -0.450 55.635 56.100 -0.026 0.000 0.901 90 R CB 2.413 32.697 30.300 -0.027 0.000 1.207 90 R HN 1.035 nan 8.270 nan 0.000 0.463 91 V N -0.814 118.985 119.914 -0.191 0.000 2.715 91 V HA 1.015 5.157 4.120 0.037 0.000 0.310 91 V C -0.023 175.867 176.094 -0.340 0.000 1.054 91 V CA -0.435 61.633 62.300 -0.387 0.000 0.928 91 V CB 1.667 33.265 31.823 -0.375 0.000 1.007 91 V HN 0.898 nan 8.190 nan 0.000 0.437 92 G N 2.311 110.529 108.800 -0.969 0.000 2.721 92 G HA2 0.682 4.664 3.960 0.037 0.000 0.296 92 G HA3 0.682 4.664 3.960 0.037 0.000 0.296 92 G C -1.872 172.462 174.900 -0.944 0.000 1.383 92 G CA -1.026 43.539 45.100 -0.891 0.000 0.788 92 G HN 0.837 nan 8.290 nan 0.000 0.500 93 L N 0.575 121.445 121.223 -0.587 0.000 2.365 93 L HA 0.740 5.103 4.340 0.037 0.000 0.273 93 L C -0.066 176.768 176.870 -0.060 0.000 1.000 93 L CA -0.777 53.784 54.840 -0.465 0.000 0.819 93 L CB 2.135 43.692 42.059 -0.837 0.000 1.284 93 L HN 0.565 nan 8.230 nan 0.000 0.418 94 S N 1.439 117.132 115.700 -0.012 0.000 2.632 94 S HA 0.978 5.470 4.470 0.037 0.000 0.289 94 S C -1.261 173.272 174.600 -0.111 0.000 1.115 94 S CA -0.183 57.986 58.200 -0.051 0.000 0.889 94 S CB 2.157 65.261 63.200 -0.161 0.000 1.116 94 S HN 0.797 nan 8.310 nan 0.000 0.486 95 A N 1.280 124.035 122.820 -0.108 0.000 2.597 95 A HA 0.817 5.160 4.320 0.037 0.000 0.292 95 A C -0.974 176.570 177.584 -0.067 0.000 1.057 95 A CA -0.222 51.767 52.037 -0.080 0.000 0.674 95 A CB 0.936 19.889 19.000 -0.079 0.000 1.278 95 A HN 1.776 nan 8.150 nan 0.000 0.416 96 S N -0.631 115.047 115.700 -0.038 0.000 2.567 96 S HA 0.880 5.372 4.470 0.037 0.000 0.270 96 S C -0.453 174.142 174.600 -0.010 0.000 1.152 96 S CA 0.169 58.350 58.200 -0.032 0.000 0.835 96 S CB 1.248 64.425 63.200 -0.039 0.000 1.115 96 S HN 2.238 nan 8.310 nan 0.000 0.459 97 T N -1.449 113.094 114.554 -0.017 0.000 2.858 97 T HA 0.968 5.340 4.350 0.037 0.000 0.285 97 T C 0.586 175.264 174.700 -0.037 0.000 1.052 97 T CA -0.215 61.878 62.100 -0.012 0.000 1.009 97 T CB 1.263 70.128 68.868 -0.006 0.000 1.241 97 T HN 1.522 nan 8.240 nan 0.000 0.542 98 G N -0.505 108.258 108.800 -0.061 0.000 3.394 98 G HA2 0.336 4.318 3.960 0.037 0.000 0.153 98 G HA3 0.336 4.318 3.960 0.037 0.000 0.153 98 G C 0.381 175.190 174.900 -0.153 0.000 1.355 98 G CA 0.230 45.273 45.100 -0.095 0.000 1.281 98 G HN 0.722 nan 8.290 nan 0.000 0.738 99 L N -0.157 120.912 121.223 -0.257 0.000 2.127 99 L HA 0.510 4.872 4.340 0.037 0.000 0.203 99 L C 0.287 176.832 176.870 -0.542 0.000 1.080 99 L CA 0.629 55.203 54.840 -0.443 0.000 0.768 99 L CB -0.353 41.329 42.059 -0.628 0.000 0.924 99 L HN 0.275 nan 8.230 nan 0.000 0.444 100 Y N 0.877 121.079 120.300 -0.163 0.000 2.496 100 Y HA 0.539 5.111 4.550 0.037 0.000 0.331 100 Y C 0.185 176.040 175.900 -0.076 0.000 1.140 100 Y CA -1.204 56.826 58.100 -0.116 0.000 1.166 100 Y CB 0.885 39.247 38.460 -0.164 0.000 1.249 100 Y HN -0.038 nan 8.280 nan 0.000 0.479 101 K N 0.805 121.297 120.400 0.154 0.000 2.400 101 K HA 0.755 5.097 4.320 0.037 0.000 0.246 101 K C -1.440 175.214 176.600 0.090 0.000 0.995 101 K CA -0.889 55.448 56.287 0.084 0.000 0.840 101 K CB 3.003 35.533 32.500 0.051 0.000 1.293 101 K HN 0.878 nan 8.250 nan 0.000 0.445 102 E N -0.923 119.319 120.200 0.070 0.000 2.392 102 E HA 0.189 4.561 4.350 0.037 0.000 0.281 102 E C -1.305 175.335 176.600 0.067 0.000 1.088 102 E CA -0.983 55.463 56.400 0.077 0.000 0.850 102 E CB 0.760 30.516 29.700 0.094 0.000 1.267 102 E HN 0.635 nan 8.360 nan 0.000 0.438 103 T N -0.314 114.287 114.554 0.077 0.000 2.897 103 T HA 0.405 4.777 4.350 0.037 0.000 0.294 103 T C -0.102 174.651 174.700 0.089 0.000 1.004 103 T CA -0.711 61.431 62.100 0.070 0.000 1.106 103 T CB 0.322 69.235 68.868 0.075 0.000 0.949 103 T HN 0.507 nan 8.240 nan 0.000 0.520 104 N N 1.080 119.815 118.700 0.058 0.000 2.735 104 N HA 0.245 5.007 4.740 0.037 0.000 0.312 104 N C -0.897 174.634 175.510 0.036 0.000 1.843 104 N CA -0.495 52.587 53.050 0.054 0.000 0.945 104 N CB 0.804 39.292 38.487 0.002 0.000 1.299 104 N HN 0.616 nan 8.380 nan 0.000 0.489 105 T N 0.920 115.526 114.554 0.085 0.000 2.814 105 T HA 0.229 4.601 4.350 0.037 0.000 0.297 105 T C 0.308 175.069 174.700 0.102 0.000 0.956 105 T CA -0.043 62.092 62.100 0.059 0.000 1.123 105 T CB 0.978 69.896 68.868 0.083 0.000 0.902 105 T HN 0.087 nan 8.240 nan 0.000 0.528 106 I N 4.559 125.124 120.570 -0.010 0.000 2.330 106 I HA 0.193 4.386 4.170 0.037 0.000 0.289 106 I C 0.644 176.820 176.117 0.098 0.000 1.001 106 I CA -0.585 60.741 61.300 0.043 0.000 1.193 106 I CB 1.301 39.203 38.000 -0.163 0.000 1.345 106 I HN 0.572 nan 8.210 nan 0.000 0.461 107 L N 4.768 126.143 121.223 0.254 0.000 2.270 107 L HA 0.034 4.396 4.340 0.037 0.000 0.210 107 L C 0.880 178.061 176.870 0.519 0.000 1.104 107 L CA 0.814 55.844 54.840 0.316 0.000 0.804 107 L CB -0.257 41.931 42.059 0.214 0.000 0.937 107 L HN 0.794 nan 8.230 nan 0.000 0.450 108 S N -3.156 112.889 115.700 0.575 0.000 2.567 108 S HA 0.515 5.007 4.470 0.037 0.000 0.270 108 S C -2.078 172.985 174.600 0.771 0.000 1.152 108 S CA -0.842 57.727 58.200 0.615 0.000 0.835 108 S CB 1.415 64.829 63.200 0.356 0.000 1.115 108 S HN 0.090 nan 8.310 nan 0.000 0.459 109 W N 2.435 124.048 121.300 0.522 0.000 3.544 109 W HA 0.646 5.323 4.660 0.029 0.000 0.326 109 W C -1.263 175.504 176.519 0.414 0.000 1.137 109 W CA -0.217 57.455 57.345 0.544 0.000 1.252 109 W CB 1.351 31.240 29.460 0.714 0.000 1.302 109 W HN 1.244 nan 8.180 nan 0.000 0.467 110 S N 4.277 120.107 115.700 0.217 0.000 2.638 110 S HA 0.924 5.416 4.470 0.037 0.000 0.302 110 S C -1.402 172.943 174.600 -0.426 0.000 1.096 110 S CA -0.688 57.367 58.200 -0.242 0.000 0.953 110 S CB 2.912 66.066 63.200 -0.076 0.000 1.107 110 S HN 0.756 nan 8.310 nan 0.000 0.503 111 F N -0.043 119.301 119.950 -1.011 0.000 2.672 111 F HA 0.606 5.153 4.527 0.034 0.000 0.311 111 F C -1.595 173.870 175.800 -0.558 0.000 1.113 111 F CA 0.014 57.495 58.000 -0.865 0.000 0.996 111 F CB 1.709 39.866 39.000 -1.403 0.000 1.286 111 F HN 0.785 nan 8.300 nan 0.000 0.441 112 T N 3.199 117.133 114.554 -1.033 0.000 2.952 112 T HA 0.631 5.003 4.350 0.037 0.000 0.305 112 T C -1.323 172.864 174.700 -0.855 0.000 1.064 112 T CA -0.797 60.918 62.100 -0.642 0.000 1.008 112 T CB 1.637 70.321 68.868 -0.307 0.000 1.078 112 T HN 0.737 nan 8.240 nan 0.000 0.459 113 S N 2.506 117.923 115.700 -0.472 0.000 2.541 113 S HA 0.811 5.304 4.470 0.037 0.000 0.280 113 S C -1.456 173.109 174.600 -0.058 0.000 1.112 113 S CA -0.991 57.096 58.200 -0.188 0.000 0.925 113 S CB 1.866 65.076 63.200 0.018 0.000 1.067 113 S HN 0.583 nan 8.310 nan 0.000 0.479 114 K N 1.932 122.325 120.400 -0.012 0.000 2.464 114 K HA 0.508 4.850 4.320 0.037 0.000 0.253 114 K C -1.566 175.031 176.600 -0.004 0.000 0.933 114 K CA -0.680 55.598 56.287 -0.016 0.000 0.801 114 K CB 2.209 34.689 32.500 -0.034 0.000 1.271 114 K HN 0.626 nan 8.250 nan 0.000 0.430 115 L N 3.769 124.976 121.223 -0.027 0.000 2.353 115 L HA 0.334 4.696 4.340 0.037 0.000 0.270 115 L C -0.466 176.387 176.870 -0.028 0.000 1.003 115 L CA -0.780 54.033 54.840 -0.044 0.000 0.862 115 L CB 1.119 43.103 42.059 -0.126 0.000 1.221 115 L HN 0.365 nan 8.230 nan 0.000 0.430 116 K N 2.538 122.931 120.400 -0.012 0.000 2.250 116 K HA 0.377 4.719 4.320 0.037 0.000 0.280 116 K C -0.118 176.481 176.600 -0.001 0.000 1.098 116 K CA -0.246 56.040 56.287 -0.003 0.000 0.916 116 K CB 1.808 34.310 32.500 0.004 0.000 1.209 116 K HN 0.377 nan 8.250 nan 0.000 0.461 117 S N 1.796 117.495 115.700 -0.002 0.000 2.481 117 S HA -0.005 4.487 4.470 0.037 0.000 0.267 117 S C 1.465 176.070 174.600 0.010 0.000 1.174 117 S CA -0.543 57.659 58.200 0.004 0.000 1.027 117 S CB 0.238 63.441 63.200 0.003 0.000 1.117 117 S HN 0.746 nan 8.310 nan 0.000 0.495 118 N N 0.739 119.447 118.700 0.013 0.000 2.063 118 N HA -0.196 4.566 4.740 0.037 0.000 0.158 118 N C 0.841 176.358 175.510 0.012 0.000 0.717 118 N CA 2.476 55.535 53.050 0.014 0.000 0.861 118 N CB -0.665 37.831 38.487 0.014 0.000 0.936 118 N HN 0.402 nan 8.380 nan 0.000 1.115 119 S N -2.272 113.434 115.700 0.010 0.000 3.124 119 S HA 0.366 4.859 4.470 0.037 0.000 0.234 119 S C 0.637 175.251 174.600 0.022 0.000 1.045 119 S CA -0.113 58.095 58.200 0.013 0.000 1.200 119 S CB -0.145 63.059 63.200 0.008 0.000 1.186 119 S HN 0.478 nan 8.310 nan 0.000 0.617 120 T N 3.162 117.734 114.554 0.031 0.000 3.353 120 T HA -0.162 4.210 4.350 0.037 0.000 0.461 120 T C 1.058 175.823 174.700 0.108 0.000 1.032 120 T CA 1.258 63.406 62.100 0.081 0.000 1.181 120 T CB -0.620 68.275 68.868 0.047 0.000 1.191 120 T HN 0.811 nan 8.240 nan 0.000 0.497 121 H N 0.413 119.474 119.070 -0.015 0.000 2.555 121 H HA 0.239 4.817 4.556 0.037 0.000 0.283 121 H C 0.225 175.544 175.328 -0.016 0.000 1.037 121 H CA -0.210 55.826 56.048 -0.020 0.000 1.169 121 H CB -0.947 28.801 29.762 -0.024 0.000 1.375 121 H HN 0.632 nan 8.280 nan 0.000 0.582 122 E N 1.100 121.229 120.200 -0.120 0.000 2.360 122 E HA 0.375 4.748 4.350 0.037 0.000 0.269 122 E C -0.335 176.245 176.600 -0.034 0.000 1.022 122 E CA -0.360 55.977 56.400 -0.105 0.000 0.887 122 E CB 1.032 30.676 29.700 -0.094 0.000 0.990 122 E HN 0.197 nan 8.360 nan 0.000 0.426 123 T N 1.983 116.522 114.554 -0.024 0.000 2.618 123 T HA 0.546 4.918 4.350 0.037 0.000 0.293 123 T C -0.914 173.785 174.700 -0.002 0.000 1.093 123 T CA -1.053 61.041 62.100 -0.010 0.000 1.061 123 T CB 0.876 69.742 68.868 -0.004 0.000 1.498 123 T HN 0.428 nan 8.240 nan 0.000 0.494 124 N N 0.343 119.042 118.700 -0.003 0.000 2.480 124 N HA 0.743 5.505 4.740 0.037 0.000 0.289 124 N C -1.499 174.020 175.510 0.014 0.000 1.073 124 N CA -0.389 52.670 53.050 0.016 0.000 0.885 124 N CB 1.867 40.356 38.487 0.003 0.000 1.421 124 N HN 0.933 nan 8.380 nan 0.000 0.503 125 A N 1.376 124.219 122.820 0.038 0.000 2.475 125 A HA 0.786 5.129 4.320 0.037 0.000 0.301 125 A C -1.737 175.895 177.584 0.080 0.000 1.059 125 A CA -0.521 51.538 52.037 0.035 0.000 0.710 125 A CB 1.244 20.250 19.000 0.009 0.000 1.288 125 A HN 0.513 nan 8.150 nan 0.000 0.408 126 L N 1.444 122.724 121.223 0.095 0.000 2.381 126 L HA 0.888 5.250 4.340 0.037 0.000 0.268 126 L C -1.037 175.901 176.870 0.113 0.000 0.997 126 L CA -0.163 54.771 54.840 0.156 0.000 0.818 126 L CB 1.987 44.203 42.059 0.261 0.000 1.310 126 L HN 0.943 nan 8.230 nan 0.000 0.416 127 H N 3.838 122.897 119.070 -0.018 0.000 2.954 127 H HA 0.718 5.295 4.556 0.034 0.000 0.361 127 H C -1.876 173.375 175.328 -0.129 0.000 1.122 127 H CA -0.695 55.259 56.048 -0.158 0.000 1.217 127 H CB 1.439 31.110 29.762 -0.152 0.000 1.776 127 H HN 0.564 nan 8.280 nan 0.000 0.533 128 F N 2.965 122.265 119.950 -1.083 0.000 2.619 128 F HA 0.654 5.202 4.527 0.034 0.000 0.308 128 F C -1.877 173.251 175.800 -1.119 0.000 1.097 128 F CA -1.224 56.095 58.000 -1.136 0.000 0.953 128 F CB 1.763 40.030 39.000 -1.221 0.000 1.287 128 F HN 0.622 nan 8.300 nan 0.000 0.446 129 M N 3.805 122.995 119.600 -0.683 0.000 2.277 129 M HA 0.586 5.088 4.480 0.037 0.000 0.282 129 M C -2.536 173.492 176.300 -0.452 0.000 1.074 129 M CA -0.318 54.722 55.300 -0.433 0.000 0.954 129 M CB 1.845 34.309 32.600 -0.228 0.000 1.672 129 M HN 0.695 nan 8.290 nan 0.000 0.471 130 F N 3.686 123.604 119.950 -0.054 0.000 2.427 130 F HA 0.428 4.974 4.527 0.030 0.000 0.348 130 F C 0.838 176.519 175.800 -0.199 0.000 1.125 130 F CA -0.577 57.270 58.000 -0.256 0.000 0.989 130 F CB 1.160 39.813 39.000 -0.577 0.000 1.165 130 F HN 0.597 nan 8.300 nan 0.000 0.442 131 N N 1.986 120.691 118.700 0.007 0.000 2.205 131 N HA 0.047 4.809 4.740 0.037 0.000 0.201 131 N C -0.558 174.977 175.510 0.041 0.000 1.128 131 N CA 0.383 53.468 53.050 0.059 0.000 0.867 131 N CB 0.735 39.255 38.487 0.055 0.000 0.996 131 N HN 0.639 nan 8.380 nan 0.000 0.503 132 Q N -0.037 119.699 119.800 -0.106 0.000 2.518 132 Q HA 0.154 4.516 4.340 0.037 0.000 0.254 132 Q C -1.918 173.962 176.000 -0.199 0.000 0.962 132 Q CA -0.382 55.411 55.803 -0.015 0.000 0.982 132 Q CB 0.959 29.726 28.738 0.049 0.000 1.516 132 Q HN -0.087 nan 8.270 nan 0.000 0.426 133 F N 1.045 121.051 119.950 0.093 0.000 2.420 133 F HA 0.443 4.988 4.527 0.029 0.000 0.342 133 F C 0.626 176.445 175.800 0.030 0.000 1.113 133 F CA -0.381 57.638 58.000 0.033 0.000 1.059 133 F CB 1.903 40.886 39.000 -0.028 0.000 1.128 133 F HN 0.238 nan 8.300 nan 0.000 0.475 134 S N 2.640 118.435 115.700 0.158 0.000 2.584 134 S HA 0.121 4.613 4.470 0.037 0.000 0.273 134 S C 1.300 175.957 174.600 0.095 0.000 1.311 134 S CA -0.896 57.366 58.200 0.104 0.000 1.034 134 S CB 1.282 64.524 63.200 0.071 0.000 0.939 134 S HN 0.561 nan 8.310 nan 0.000 0.513 135 K N 0.807 121.248 120.400 0.068 0.000 2.360 135 K HA -0.105 4.237 4.320 0.037 0.000 0.201 135 K C 0.001 176.622 176.600 0.035 0.000 1.046 135 K CA 1.073 57.389 56.287 0.048 0.000 0.940 135 K CB -0.038 32.484 32.500 0.036 0.000 0.748 135 K HN 0.552 nan 8.250 nan 0.000 0.465 136 D N 0.562 120.982 120.400 0.034 0.000 2.886 136 D HA 0.010 4.672 4.640 0.037 0.000 0.355 136 D C -0.875 175.438 176.300 0.022 0.000 1.274 136 D CA -0.311 53.702 54.000 0.020 0.000 0.836 136 D CB 0.249 41.056 40.800 0.011 0.000 1.109 136 D HN -0.201 nan 8.370 nan 0.000 0.488 137 Q N 1.372 121.193 119.800 0.035 0.000 2.465 137 Q HA 0.057 4.420 4.340 0.037 0.000 0.237 137 Q C 0.835 176.842 176.000 0.011 0.000 1.288 137 Q CA 0.460 56.286 55.803 0.038 0.000 0.888 137 Q CB 0.247 29.017 28.738 0.053 0.000 1.570 137 Q HN 0.194 nan 8.270 nan 0.000 0.532 138 K N 1.358 121.747 120.400 -0.019 0.000 2.504 138 K HA -0.088 4.254 4.320 0.037 0.000 0.195 138 K C 0.117 176.612 176.600 -0.174 0.000 1.036 138 K CA 1.009 57.242 56.287 -0.089 0.000 0.984 138 K CB 0.413 32.840 32.500 -0.121 0.000 0.788 138 K HN 0.572 nan 8.250 nan 0.000 0.488 139 D N -0.186 120.167 120.400 -0.079 0.000 2.363 139 D HA 0.016 4.678 4.640 0.037 0.000 0.214 139 D C 0.101 176.400 176.300 -0.002 0.000 1.093 139 D CA -0.021 53.903 54.000 -0.126 0.000 0.837 139 D CB 0.148 40.924 40.800 -0.039 0.000 0.948 139 D HN 0.008 nan 8.370 nan 0.000 0.507 140 L N 1.205 122.468 121.223 0.067 0.000 2.325 140 L HA 0.423 4.785 4.340 0.037 0.000 0.281 140 L C -0.099 176.831 176.870 0.101 0.000 1.004 140 L CA -0.884 54.012 54.840 0.094 0.000 0.823 140 L CB 2.387 44.479 42.059 0.056 0.000 1.236 140 L HN -0.160 nan 8.230 nan 0.000 0.415 141 I N 5.013 125.630 120.570 0.078 0.000 2.389 141 I HA 0.120 4.313 4.170 0.037 0.000 0.295 141 I C 0.026 176.155 176.117 0.019 0.000 1.117 141 I CA -0.010 61.306 61.300 0.027 0.000 1.317 141 I CB 0.405 38.363 38.000 -0.071 0.000 1.431 141 I HN 0.378 nan 8.210 nan 0.000 0.521 142 L N 7.515 128.745 121.223 0.013 0.000 2.326 142 L HA 0.376 4.738 4.340 0.037 0.000 0.278 142 L C -0.057 176.803 176.870 -0.016 0.000 1.092 142 L CA -0.271 54.565 54.840 -0.007 0.000 0.810 142 L CB 0.949 42.999 42.059 -0.016 0.000 1.153 142 L HN 0.576 nan 8.230 nan 0.000 0.439 143 Q N 1.229 121.014 119.800 -0.025 0.000 2.423 143 Q HA 0.569 4.931 4.340 0.037 0.000 0.278 143 Q C 0.271 176.243 176.000 -0.045 0.000 1.097 143 Q CA -0.219 55.564 55.803 -0.034 0.000 0.809 143 Q CB 2.495 31.214 28.738 -0.032 0.000 1.391 143 Q HN 0.814 nan 8.270 nan 0.000 0.428 144 G N 0.890 109.662 108.800 -0.047 0.000 2.574 144 G HA2 -0.455 3.527 3.960 0.037 0.000 0.286 144 G HA3 -0.455 3.527 3.960 0.037 0.000 0.286 144 G C 0.241 175.114 174.900 -0.045 0.000 1.212 144 G CA 0.241 45.310 45.100 -0.051 0.000 0.979 144 G HN 0.860 nan 8.290 nan 0.000 0.557 145 D N 0.766 121.137 120.400 -0.048 0.000 2.325 145 D HA 0.696 5.358 4.640 0.037 0.000 0.234 145 D C 1.074 177.344 176.300 -0.049 0.000 1.122 145 D CA 1.389 55.362 54.000 -0.044 0.000 0.850 145 D CB -0.176 40.600 40.800 -0.041 0.000 0.921 145 D HN 1.636 nan 8.370 nan 0.000 0.513 146 A N 0.762 123.547 122.820 -0.058 0.000 2.366 146 A HA 0.651 4.993 4.320 0.037 0.000 0.272 146 A C 0.888 178.432 177.584 -0.066 0.000 1.135 146 A CA 0.433 52.426 52.037 -0.073 0.000 0.804 146 A CB 0.417 19.365 19.000 -0.086 0.000 1.064 146 A HN 0.604 nan 8.150 nan 0.000 0.499 147 T N -0.907 113.601 114.554 -0.077 0.000 2.812 147 T HA 0.869 5.242 4.350 0.037 0.000 0.294 147 T C -0.141 174.510 174.700 -0.083 0.000 1.159 147 T CA 0.011 62.075 62.100 -0.060 0.000 1.008 147 T CB 1.543 70.388 68.868 -0.038 0.000 1.289 147 T HN 1.205 nan 8.240 nan 0.000 0.514 148 T N -3.437 111.091 114.554 -0.043 0.000 2.804 148 T HA 0.747 5.120 4.350 0.037 0.000 0.290 148 T C 1.105 175.822 174.700 0.027 0.000 1.099 148 T CA -0.155 61.932 62.100 -0.022 0.000 1.011 148 T CB 1.022 69.911 68.868 0.035 0.000 1.291 148 T HN 2.143 nan 8.240 nan 0.000 0.523 149 G N 0.301 109.147 108.800 0.077 0.000 2.284 149 G HA2 -0.269 3.713 3.960 0.037 0.000 0.247 149 G HA3 -0.269 3.713 3.960 0.037 0.000 0.247 149 G C 0.406 175.343 174.900 0.061 0.000 1.012 149 G CA 0.186 45.330 45.100 0.074 0.000 0.618 149 G HN 1.145 nan 8.290 nan 0.000 0.521 150 T N 2.718 117.297 114.554 0.043 0.000 3.121 150 T HA 0.415 4.787 4.350 0.037 0.000 0.256 150 T C 0.689 175.423 174.700 0.056 0.000 0.942 150 T CA 0.884 63.007 62.100 0.037 0.000 1.158 150 T CB -0.193 68.686 68.868 0.019 0.000 0.963 150 T HN 0.522 nan 8.240 nan 0.000 0.660 151 D N 1.739 122.178 120.400 0.064 0.000 3.077 151 D HA -0.195 4.467 4.640 0.037 0.000 0.212 151 D C 1.165 177.529 176.300 0.107 0.000 1.125 151 D CA 1.269 55.314 54.000 0.075 0.000 0.970 151 D CB -1.418 39.423 40.800 0.069 0.000 1.110 151 D HN 0.966 nan 8.370 nan 0.000 0.419 152 G N -0.321 108.558 108.800 0.131 0.000 2.141 152 G HA2 -0.288 3.694 3.960 0.037 0.000 0.242 152 G HA3 -0.288 3.694 3.960 0.037 0.000 0.242 152 G C 0.125 175.222 174.900 0.329 0.000 0.982 152 G CA 0.349 45.572 45.100 0.204 0.000 0.662 152 G HN 0.425 nan 8.290 nan 0.000 0.527 153 N N -0.621 118.199 118.700 0.200 0.000 2.502 153 N HA 0.686 5.448 4.740 0.037 0.000 0.280 153 N C -0.587 174.833 175.510 -0.151 0.000 1.223 153 N CA -0.498 52.622 53.050 0.115 0.000 0.966 153 N CB 1.798 40.323 38.487 0.062 0.000 1.203 153 N HN 0.347 nan 8.380 nan 0.000 0.565 154 L N 0.873 121.809 121.223 -0.479 0.000 2.319 154 L HA 0.358 4.720 4.340 0.037 0.000 0.281 154 L C -0.687 175.997 176.870 -0.310 0.000 1.005 154 L CA -0.311 54.162 54.840 -0.613 0.000 0.828 154 L CB 0.947 42.267 42.059 -1.231 0.000 1.227 154 L HN 0.284 nan 8.230 nan 0.000 0.415 155 E N 5.887 125.971 120.200 -0.193 0.000 2.046 155 E HA 0.205 4.577 4.350 0.037 0.000 0.279 155 E C 0.675 177.204 176.600 -0.119 0.000 0.989 155 E CA -0.126 56.206 56.400 -0.114 0.000 0.798 155 E CB 1.618 31.280 29.700 -0.063 0.000 1.086 155 E HN 0.777 nan 8.360 nan 0.000 0.399 156 L N 1.688 122.840 121.223 -0.119 0.000 2.217 156 L HA -0.055 4.307 4.340 0.037 0.000 0.211 156 L C 1.201 178.024 176.870 -0.079 0.000 1.107 156 L CA 0.973 55.744 54.840 -0.115 0.000 0.783 156 L CB -0.081 41.897 42.059 -0.135 0.000 0.919 156 L HN 0.400 nan 8.230 nan 0.000 0.442 157 T N -3.496 111.024 114.554 -0.056 0.000 2.909 157 T HA 0.435 4.808 4.350 0.037 0.000 0.299 157 T C -0.311 174.372 174.700 -0.029 0.000 1.073 157 T CA -0.973 61.102 62.100 -0.041 0.000 0.999 157 T CB 2.181 71.031 68.868 -0.030 0.000 1.098 157 T HN -0.089 nan 8.240 nan 0.000 0.477 158 R N 1.221 121.705 120.500 -0.027 0.000 2.474 158 R HA 0.300 4.663 4.340 0.037 0.000 0.290 158 R C -0.815 175.479 176.300 -0.010 0.000 0.918 158 R CA 0.559 56.647 56.100 -0.020 0.000 1.130 158 R CB -0.604 29.684 30.300 -0.020 0.000 0.881 158 R HN 0.615 nan 8.270 nan 0.000 0.416 159 V N 3.360 123.270 119.914 -0.007 0.000 2.962 159 V HA 0.372 4.514 4.120 0.037 0.000 0.313 159 V C -0.107 175.989 176.094 0.002 0.000 1.099 159 V CA -0.870 61.431 62.300 0.002 0.000 0.971 159 V CB 2.069 33.895 31.823 0.006 0.000 1.028 159 V HN 0.874 nan 8.190 nan 0.000 0.430 160 S N 1.035 116.739 115.700 0.006 0.000 2.617 160 S HA 0.214 4.706 4.470 0.037 0.000 0.269 160 S C 1.412 176.016 174.600 0.007 0.000 1.292 160 S CA 0.139 58.342 58.200 0.006 0.000 1.010 160 S CB 1.329 64.533 63.200 0.007 0.000 0.944 160 S HN 0.788 nan 8.310 nan 0.000 0.536 161 S N 2.752 118.455 115.700 0.006 0.000 2.383 161 S HA -0.145 4.347 4.470 0.037 0.000 0.229 161 S C 1.862 176.469 174.600 0.010 0.000 1.030 161 S CA 1.496 59.701 58.200 0.007 0.000 1.002 161 S CB -0.516 62.688 63.200 0.006 0.000 0.829 161 S HN 0.881 nan 8.310 nan 0.000 0.467 162 N N 1.185 119.891 118.700 0.011 0.000 2.409 162 N HA 0.054 4.817 4.740 0.037 0.000 0.179 162 N C 0.789 176.308 175.510 0.016 0.000 1.032 162 N CA 0.931 53.989 53.050 0.013 0.000 0.898 162 N CB -0.159 38.335 38.487 0.012 0.000 0.971 162 N HN 0.440 nan 8.380 nan 0.000 0.441 163 G N -0.207 108.603 108.800 0.017 0.000 2.859 163 G HA2 -0.025 3.957 3.960 0.037 0.000 0.251 163 G HA3 -0.025 3.957 3.960 0.037 0.000 0.251 163 G C -0.995 173.919 174.900 0.023 0.000 0.978 163 G CA -0.055 45.058 45.100 0.021 0.000 1.270 163 G HN 0.487 nan 8.290 nan 0.000 0.601 164 S N 2.046 117.759 115.700 0.021 0.000 2.605 164 S HA 0.699 5.191 4.470 0.037 0.000 0.279 164 S C -2.707 171.906 174.600 0.022 0.000 1.166 164 S CA -0.554 57.660 58.200 0.023 0.000 0.975 164 S CB 2.234 65.447 63.200 0.021 0.000 1.111 164 S HN 0.479 nan 8.310 nan 0.000 0.465 165 P HA 0.104 nan 4.420 nan 0.000 0.265 165 P C -1.106 176.204 177.300 0.018 0.000 1.193 165 P CA -0.108 63.007 63.100 0.025 0.000 0.765 165 P CB 0.403 32.126 31.700 0.038 0.000 0.823 166 Q N 1.738 121.543 119.800 0.008 0.000 2.256 166 Q HA 0.469 4.831 4.340 0.037 0.000 0.257 166 Q C 0.780 176.777 176.000 -0.006 0.000 0.936 166 Q CA -0.467 55.335 55.803 -0.001 0.000 0.903 166 Q CB 2.065 30.798 28.738 -0.008 0.000 1.263 166 Q HN 0.522 nan 8.270 nan 0.000 0.440 167 G N 0.163 108.954 108.800 -0.014 0.000 2.580 167 G HA2 0.258 4.240 3.960 0.037 0.000 0.278 167 G HA3 0.258 4.240 3.960 0.037 0.000 0.278 167 G C 0.259 175.135 174.900 -0.039 0.000 1.212 167 G CA 0.036 45.119 45.100 -0.028 0.000 0.939 167 G HN 0.681 nan 8.290 nan 0.000 0.513 168 S N -2.174 113.495 115.700 -0.051 0.000 3.561 168 S HA -0.202 4.290 4.470 0.037 0.000 0.318 168 S C 0.445 175.019 174.600 -0.043 0.000 1.181 168 S CA 1.053 59.221 58.200 -0.052 0.000 0.916 168 S CB -1.443 61.724 63.200 -0.055 0.000 0.966 168 S HN 1.240 nan 8.310 nan 0.000 0.550 169 S N -0.175 115.502 115.700 -0.038 0.000 2.549 169 S HA 0.805 5.297 4.470 0.037 0.000 0.297 169 S C -0.548 174.025 174.600 -0.045 0.000 1.115 169 S CA -0.216 57.961 58.200 -0.038 0.000 1.059 169 S CB 1.796 64.977 63.200 -0.031 0.000 1.046 169 S HN 0.575 nan 8.310 nan 0.000 0.506 170 V N 2.774 122.657 119.914 -0.052 0.000 2.668 170 V HA 0.797 4.939 4.120 0.037 0.000 0.304 170 V C 0.177 176.228 176.094 -0.071 0.000 1.071 170 V CA -0.289 61.971 62.300 -0.067 0.000 0.894 170 V CB 1.709 33.486 31.823 -0.076 0.000 1.008 170 V HN 1.041 nan 8.190 nan 0.000 0.425 171 G N 4.231 112.983 108.800 -0.079 0.000 2.753 171 G HA2 0.736 4.718 3.960 0.037 0.000 0.297 171 G HA3 0.736 4.718 3.960 0.037 0.000 0.297 171 G C -1.352 173.498 174.900 -0.083 0.000 1.430 171 G CA -0.727 44.327 45.100 -0.077 0.000 1.040 171 G HN 0.563 nan 8.290 nan 0.000 0.530 172 R N -0.196 120.266 120.500 -0.062 0.000 2.923 172 R HA 0.864 5.226 4.340 0.037 0.000 0.252 172 R C -0.708 175.581 176.300 -0.018 0.000 1.130 172 R CA -0.834 55.259 56.100 -0.011 0.000 1.043 172 R CB 2.425 32.748 30.300 0.038 0.000 1.205 172 R HN 0.759 nan 8.270 nan 0.000 0.495 173 A N 1.795 124.612 122.820 -0.004 0.000 2.611 173 A HA 0.439 4.782 4.320 0.037 0.000 0.282 173 A C -1.479 176.127 177.584 0.036 0.000 1.114 173 A CA -0.583 51.441 52.037 -0.022 0.000 0.800 173 A CB 0.529 19.459 19.000 -0.118 0.000 1.325 173 A HN 0.379 nan 8.150 nan 0.000 0.411 174 L N 2.086 123.361 121.223 0.086 0.000 2.325 174 L HA 0.606 4.969 4.340 0.037 0.000 0.278 174 L C 0.007 176.993 176.870 0.193 0.000 1.023 174 L CA -0.513 54.389 54.840 0.104 0.000 0.811 174 L CB 1.145 43.216 42.059 0.020 0.000 1.249 174 L HN 0.675 nan 8.230 nan 0.000 0.431 175 F N 1.119 121.115 119.950 0.077 0.000 2.518 175 F HA 0.037 4.587 4.527 0.038 0.000 0.359 175 F C 1.018 176.801 175.800 -0.029 0.000 1.118 175 F CA 0.008 57.954 58.000 -0.090 0.000 1.287 175 F CB 0.453 39.219 39.000 -0.389 0.000 1.132 175 F HN 0.455 nan 8.300 nan 0.000 0.587 176 Y N 4.045 123.797 120.300 -0.913 0.000 2.128 176 Y HA 0.008 4.579 4.550 0.036 0.000 0.284 176 Y C 1.286 176.899 175.900 -0.479 0.000 1.154 176 Y CA 1.582 59.303 58.100 -0.632 0.000 1.149 176 Y CB -0.501 37.588 38.460 -0.617 0.000 0.976 176 Y HN 0.587 nan 8.280 nan 0.000 0.505 177 A N 0.955 123.497 122.820 -0.463 0.000 2.363 177 A HA 0.367 4.709 4.320 0.037 0.000 0.270 177 A C -2.448 175.224 177.584 0.146 0.000 1.121 177 A CA -1.407 50.612 52.037 -0.029 0.000 0.800 177 A CB -0.311 18.777 19.000 0.147 0.000 1.052 177 A HN 0.157 nan 8.150 nan 0.000 0.493 178 P HA 0.284 nan 4.420 nan 0.000 0.271 178 P C -0.825 176.719 177.300 0.406 0.000 1.218 178 P CA -0.095 63.145 63.100 0.233 0.000 0.780 178 P CB 0.817 32.639 31.700 0.205 0.000 0.901 179 V N 2.578 122.695 119.914 0.338 0.000 2.417 179 V HA 0.164 4.306 4.120 0.037 0.000 0.291 179 V C 0.177 176.319 176.094 0.080 0.000 1.024 179 V CA -0.450 62.013 62.300 0.272 0.000 0.861 179 V CB 0.950 32.910 31.823 0.227 0.000 0.985 179 V HN 0.578 nan 8.190 nan 0.000 0.436 180 H N 4.096 122.930 119.070 -0.393 0.000 3.118 180 H HA 0.192 4.770 4.556 0.037 0.000 0.266 180 H C 0.997 176.063 175.328 -0.437 0.000 1.465 180 H CA -0.481 54.946 56.048 -1.035 0.000 1.460 180 H CB 0.700 29.626 29.762 -1.394 0.000 1.661 180 H HN 0.671 nan 8.280 nan 0.000 0.516 181 I N 5.813 126.302 120.570 -0.135 0.000 2.493 181 I HA -0.111 4.082 4.170 0.037 0.000 0.254 181 I C 0.253 176.479 176.117 0.181 0.000 1.160 181 I CA 0.748 62.082 61.300 0.057 0.000 1.445 181 I CB 0.010 38.083 38.000 0.121 0.000 1.086 181 I HN 0.580 nan 8.210 nan 0.000 0.433 182 W N -1.057 120.215 121.300 -0.045 0.000 2.961 182 W HA 0.637 5.319 4.660 0.036 0.000 0.368 182 W C -1.009 175.429 176.519 -0.136 0.000 1.213 182 W CA -0.705 56.612 57.345 -0.048 0.000 1.173 182 W CB 0.878 30.370 29.460 0.053 0.000 1.487 182 W HN -0.195 nan 8.180 nan 0.000 0.585 183 E N -0.138 120.309 120.200 0.412 0.000 2.388 183 E HA 0.215 4.587 4.350 0.037 0.000 0.281 183 E C -0.054 176.780 176.600 0.389 0.000 1.046 183 E CA -0.302 56.237 56.400 0.232 0.000 0.825 183 E CB 2.172 31.803 29.700 -0.115 0.000 1.243 183 E HN 0.329 nan 8.360 nan 0.000 0.438 184 S N 0.491 116.399 115.700 0.348 0.000 2.359 184 S HA -0.105 4.387 4.470 0.037 0.000 0.224 184 S C 1.278 175.966 174.600 0.148 0.000 1.035 184 S CA 1.497 59.853 58.200 0.260 0.000 1.018 184 S CB -0.057 63.278 63.200 0.225 0.000 0.876 184 S HN 0.430 nan 8.310 nan 0.000 0.448 185 S N 1.126 116.893 115.700 0.112 0.000 2.660 185 S HA 0.485 4.977 4.470 0.037 0.000 0.227 185 S C 0.336 174.965 174.600 0.050 0.000 0.948 185 S CA -0.222 58.021 58.200 0.071 0.000 0.948 185 S CB 0.021 63.257 63.200 0.060 0.000 0.779 185 S HN 0.522 nan 8.310 nan 0.000 0.487 186 A N 0.875 123.729 122.820 0.056 0.000 2.289 186 A HA 0.512 4.854 4.320 0.037 0.000 0.298 186 A C 1.215 178.819 177.584 0.032 0.000 1.208 186 A CA -0.486 51.571 52.037 0.033 0.000 0.845 186 A CB 0.396 19.411 19.000 0.026 0.000 1.125 186 A HN 0.179 nan 8.150 nan 0.000 0.517 187 V N 2.779 122.703 119.914 0.017 0.000 2.358 187 V HA -0.067 4.076 4.120 0.037 0.000 0.246 187 V C 0.578 176.672 176.094 0.001 0.000 1.047 187 V CA 1.534 63.839 62.300 0.008 0.000 1.035 187 V CB -0.417 31.409 31.823 0.004 0.000 0.658 187 V HN 0.605 nan 8.190 nan 0.000 0.452 188 V N -0.421 119.494 119.914 0.001 0.000 2.668 188 V HA 0.800 4.942 4.120 0.037 0.000 0.304 188 V C -0.499 175.603 176.094 0.014 0.000 1.071 188 V CA -0.424 61.872 62.300 -0.008 0.000 0.894 188 V CB 1.477 33.283 31.823 -0.028 0.000 1.008 188 V HN 0.245 nan 8.190 nan 0.000 0.425 189 A N 3.676 126.523 122.820 0.045 0.000 2.331 189 A HA 1.011 5.353 4.320 0.037 0.000 0.320 189 A C -0.115 177.541 177.584 0.120 0.000 1.138 189 A CA -0.210 51.891 52.037 0.106 0.000 0.790 189 A CB 1.629 20.749 19.000 0.200 0.000 1.206 189 A HN 1.342 nan 8.150 nan 0.000 0.470 190 S N 0.665 116.441 115.700 0.127 0.000 2.570 190 S HA 0.897 5.389 4.470 0.037 0.000 0.270 190 S C -0.789 173.910 174.600 0.165 0.000 1.149 190 S CA -0.638 57.615 58.200 0.089 0.000 0.837 190 S CB 1.274 64.440 63.200 -0.057 0.000 1.124 190 S HN 1.834 nan 8.310 nan 0.000 0.465 191 F N -1.051 118.933 119.950 0.056 0.000 2.686 191 F HA 0.919 5.466 4.527 0.035 0.000 0.311 191 F C -1.332 174.410 175.800 -0.097 0.000 1.128 191 F CA -0.828 57.105 58.000 -0.112 0.000 0.946 191 F CB 1.362 40.335 39.000 -0.045 0.000 1.336 191 F HN 0.944 nan 8.300 nan 0.000 0.457 192 E N 1.753 121.935 120.200 -0.031 0.000 2.321 192 E HA 0.755 5.127 4.350 0.037 0.000 0.281 192 E C -2.128 174.464 176.600 -0.014 0.000 0.910 192 E CA -1.179 55.202 56.400 -0.032 0.000 0.770 192 E CB 1.893 31.532 29.700 -0.102 0.000 1.225 192 E HN 1.171 nan 8.360 nan 0.000 0.417 193 A N 2.329 125.192 122.820 0.071 0.000 2.380 193 A HA 0.888 5.230 4.320 0.037 0.000 0.315 193 A C -0.732 176.867 177.584 0.025 0.000 1.101 193 A CA -0.628 51.449 52.037 0.067 0.000 0.771 193 A CB 2.180 21.061 19.000 -0.200 0.000 1.287 193 A HN 0.553 nan 8.150 nan 0.000 0.436 194 T N 1.419 116.052 114.554 0.133 0.000 3.105 194 T HA 0.637 5.009 4.350 0.037 0.000 0.321 194 T C -1.258 173.610 174.700 0.280 0.000 1.135 194 T CA -0.187 61.890 62.100 -0.039 0.000 1.053 194 T CB 0.787 69.560 68.868 -0.158 0.000 1.133 194 T HN 1.170 nan 8.240 nan 0.000 0.463 195 F N -0.596 119.399 119.950 0.075 0.000 2.641 195 F HA 0.796 5.343 4.527 0.033 0.000 0.308 195 F C -0.374 175.512 175.800 0.144 0.000 1.105 195 F CA -1.125 56.997 58.000 0.204 0.000 0.964 195 F CB 0.942 40.061 39.000 0.199 0.000 1.294 195 F HN 0.539 nan 8.300 nan 0.000 0.442 196 T N 0.512 115.290 114.554 0.373 0.000 2.888 196 T HA 0.859 5.231 4.350 0.037 0.000 0.284 196 T C -0.946 173.962 174.700 0.348 0.000 1.017 196 T CA -0.555 61.635 62.100 0.149 0.000 1.022 196 T CB 1.805 70.682 68.868 0.016 0.000 1.013 196 T HN 1.023 nan 8.240 nan 0.000 0.465 197 F N 0.423 120.487 119.950 0.189 0.000 2.664 197 F HA 0.866 5.426 4.527 0.055 0.000 0.317 197 F C -1.894 174.015 175.800 0.181 0.000 1.108 197 F CA -1.925 56.195 58.000 0.200 0.000 0.957 197 F CB 1.488 40.642 39.000 0.257 0.000 1.365 197 F HN 0.644 nan 8.300 nan 0.000 0.475 198 L N 2.787 124.237 121.223 0.378 0.000 2.504 198 L HA 0.596 4.958 4.340 0.037 0.000 0.265 198 L C -1.759 175.318 176.870 0.345 0.000 0.975 198 L CA -0.466 54.546 54.840 0.287 0.000 0.864 198 L CB 1.311 43.472 42.059 0.170 0.000 1.212 198 L HN 0.693 nan 8.230 nan 0.000 0.416 199 I N 5.699 126.527 120.570 0.430 0.000 2.330 199 I HA 0.377 4.569 4.170 0.037 0.000 0.286 199 I C -0.439 175.808 176.117 0.216 0.000 1.025 199 I CA -0.518 60.977 61.300 0.325 0.000 1.197 199 I CB 0.967 39.203 38.000 0.393 0.000 1.358 199 I HN 0.601 nan 8.210 nan 0.000 0.467 200 K N 3.980 124.469 120.400 0.149 0.000 2.316 200 K HA 0.704 5.046 4.320 0.037 0.000 0.251 200 K C -1.001 175.648 176.600 0.082 0.000 0.934 200 K CA -0.673 55.674 56.287 0.101 0.000 0.802 200 K CB 2.428 34.978 32.500 0.084 0.000 1.171 200 K HN 0.289 nan 8.250 nan 0.000 0.426 201 S N 2.235 117.974 115.700 0.065 0.000 2.500 201 S HA 0.411 4.903 4.470 0.037 0.000 0.301 201 S C -1.758 172.874 174.600 0.053 0.000 1.092 201 S CA -1.854 56.384 58.200 0.063 0.000 1.030 201 S CB 1.349 64.589 63.200 0.065 0.000 1.031 201 S HN 0.745 nan 8.310 nan 0.000 0.483 202 P HA 0.010 nan 4.420 nan 0.000 0.215 202 P C 0.050 177.377 177.300 0.046 0.000 1.157 202 P CA 0.862 63.989 63.100 0.045 0.000 0.856 202 P CB -0.233 31.493 31.700 0.043 0.000 0.786 203 D N -0.365 120.071 120.400 0.061 0.000 2.451 203 D HA 0.063 4.725 4.640 0.037 0.000 0.259 203 D C 0.561 176.901 176.300 0.067 0.000 1.201 203 D CA -0.533 53.504 54.000 0.062 0.000 1.028 203 D CB 0.389 41.238 40.800 0.082 0.000 1.095 203 D HN -0.124 nan 8.370 nan 0.000 0.539 204 S N -1.711 114.035 115.700 0.076 0.000 2.593 204 S HA -0.021 4.471 4.470 0.037 0.000 0.217 204 S C -0.215 174.496 174.600 0.185 0.000 0.966 204 S CA -0.067 58.196 58.200 0.105 0.000 0.914 204 S CB -0.433 62.827 63.200 0.099 0.000 0.776 204 S HN 0.359 nan 8.310 nan 0.000 0.523 205 H N 2.122 121.128 119.070 -0.108 0.000 2.572 205 H HA 0.322 4.901 4.556 0.037 0.000 0.248 205 H C -2.584 172.685 175.328 -0.099 0.000 1.397 205 H CA -2.463 53.454 56.048 -0.219 0.000 1.319 205 H CB 0.388 29.721 29.762 -0.715 0.000 1.452 205 H HN 0.185 nan 8.280 nan 0.000 0.535 206 P HA 0.403 nan 4.420 nan 0.000 0.275 206 P C -0.771 176.606 177.300 0.129 0.000 1.227 206 P CA -0.295 62.853 63.100 0.080 0.000 0.781 206 P CB 1.902 33.630 31.700 0.047 0.000 0.906 207 A N 2.255 125.150 122.820 0.125 0.000 2.594 207 A HA 0.443 4.785 4.320 0.037 0.000 0.296 207 A C -0.707 176.927 177.584 0.083 0.000 1.056 207 A CA -0.472 51.637 52.037 0.121 0.000 0.693 207 A CB 0.619 19.621 19.000 0.005 0.000 1.278 207 A HN 0.379 nan 8.150 nan 0.000 0.408 208 D N -0.017 120.428 120.400 0.075 0.000 2.469 208 D HA 0.464 5.127 4.640 0.037 0.000 0.213 208 D C 0.601 176.966 176.300 0.108 0.000 1.135 208 D CA 1.397 55.463 54.000 0.110 0.000 0.834 208 D CB 1.159 42.011 40.800 0.087 0.000 1.009 208 D HN 1.542 nan 8.370 nan 0.000 0.507 209 G N 0.109 108.961 108.800 0.086 0.000 2.392 209 G HA2 0.006 3.988 3.960 0.037 0.000 0.677 209 G HA3 0.006 3.988 3.960 0.037 0.000 0.677 209 G C -1.150 173.753 174.900 0.006 0.000 1.334 209 G CA -1.035 44.110 45.100 0.075 0.000 0.961 209 G HN 0.044 nan 8.290 nan 0.000 0.616 210 I N 0.411 120.954 120.570 -0.046 0.000 2.707 210 I HA 0.775 4.967 4.170 0.037 0.000 0.309 210 I C 0.628 176.700 176.117 -0.076 0.000 1.001 210 I CA -0.743 60.494 61.300 -0.106 0.000 1.129 210 I CB 2.063 39.947 38.000 -0.193 0.000 1.308 210 I HN 1.200 nan 8.210 nan 0.000 0.466 211 A N 3.822 126.600 122.820 -0.070 0.000 2.437 211 A HA 0.569 4.911 4.320 0.037 0.000 0.293 211 A C -1.317 176.312 177.584 0.074 0.000 1.038 211 A CA -0.374 51.682 52.037 0.033 0.000 0.708 211 A CB 1.035 20.053 19.000 0.031 0.000 1.251 211 A HN 0.532 nan 8.150 nan 0.000 0.409 212 F N 3.923 123.902 119.950 0.048 0.000 2.394 212 F HA 0.770 5.321 4.527 0.039 0.000 0.340 212 F C -0.712 175.192 175.800 0.172 0.000 1.105 212 F CA -1.181 56.830 58.000 0.019 0.000 1.124 212 F CB 0.569 39.703 39.000 0.224 0.000 1.145 212 F HN 0.585 nan 8.300 nan 0.000 0.505 213 F N 5.042 124.414 119.950 -0.963 0.000 2.626 213 F HA 0.776 5.326 4.527 0.037 0.000 0.311 213 F C -1.986 173.369 175.800 -0.743 0.000 1.088 213 F CA -1.718 55.886 58.000 -0.660 0.000 0.949 213 F CB 1.177 39.957 39.000 -0.367 0.000 1.322 213 F HN 0.267 nan 8.300 nan 0.000 0.461 214 I N 2.829 123.230 120.570 -0.280 0.000 2.447 214 I HA 0.557 4.749 4.170 0.037 0.000 0.287 214 I C -0.773 175.357 176.117 0.022 0.000 1.023 214 I CA -0.495 60.654 61.300 -0.251 0.000 1.083 214 I CB 1.999 39.881 38.000 -0.197 0.000 1.245 214 I HN 0.876 nan 8.210 nan 0.000 0.434 215 S N 3.867 119.602 115.700 0.059 0.000 2.740 215 S HA 0.521 5.013 4.470 0.037 0.000 0.300 215 S C -0.686 173.958 174.600 0.074 0.000 1.147 215 S CA -1.159 57.114 58.200 0.122 0.000 0.871 215 S CB 1.375 64.713 63.200 0.230 0.000 1.173 215 S HN 0.710 nan 8.310 nan 0.000 0.510 216 N N -0.205 118.536 118.700 0.068 0.000 2.453 216 N HA 0.229 4.992 4.740 0.037 0.000 0.253 216 N C 0.898 176.430 175.510 0.038 0.000 1.252 216 N CA -0.729 52.356 53.050 0.057 0.000 0.917 216 N CB 0.494 39.011 38.487 0.050 0.000 1.117 216 N HN 0.545 nan 8.380 nan 0.000 0.442 217 I N 0.581 121.169 120.570 0.029 0.000 2.143 217 I HA -0.378 3.814 4.170 0.037 0.000 0.245 217 I C 1.483 177.580 176.117 -0.033 0.000 1.068 217 I CA 1.937 63.235 61.300 -0.005 0.000 1.326 217 I CB -0.584 37.404 38.000 -0.020 0.000 1.028 217 I HN 0.717 nan 8.210 nan 0.000 0.412 218 D N -0.192 120.190 120.400 -0.030 0.000 2.349 218 D HA -0.037 4.625 4.640 0.037 0.000 0.224 218 D C 1.130 177.410 176.300 -0.033 0.000 1.029 218 D CA 0.063 54.038 54.000 -0.041 0.000 0.879 218 D CB -0.393 40.384 40.800 -0.038 0.000 0.906 218 D HN 0.116 nan 8.370 nan 0.000 0.528 219 S N 0.051 115.743 115.700 -0.014 0.000 2.561 219 S HA 0.230 4.722 4.470 0.037 0.000 0.294 219 S C 0.136 174.715 174.600 -0.036 0.000 1.294 219 S CA 0.013 58.201 58.200 -0.020 0.000 1.055 219 S CB 0.018 63.227 63.200 0.013 0.000 0.819 219 S HN 0.440 nan 8.310 nan 0.000 0.503 220 S N 4.093 119.751 115.700 -0.069 0.000 2.588 220 S HA 0.516 5.008 4.470 0.037 0.000 0.275 220 S C -0.443 174.084 174.600 -0.121 0.000 1.130 220 S CA -1.083 57.069 58.200 -0.079 0.000 0.855 220 S CB 0.575 63.737 63.200 -0.063 0.000 1.116 220 S HN 0.722 nan 8.310 nan 0.000 0.472 221 I N 2.321 122.816 120.570 -0.125 0.000 2.978 221 I HA 0.042 4.234 4.170 0.037 0.000 0.293 221 I C -2.076 173.964 176.117 -0.128 0.000 1.218 221 I CA -0.712 60.497 61.300 -0.152 0.000 1.393 221 I CB -0.504 37.423 38.000 -0.122 0.000 1.394 221 I HN 0.442 nan 8.210 nan 0.000 0.541 222 P HA 0.008 nan 4.420 nan 0.000 0.267 222 P C -0.530 176.725 177.300 -0.074 0.000 1.200 222 P CA -0.074 62.963 63.100 -0.104 0.000 0.772 222 P CB 0.432 32.062 31.700 -0.116 0.000 0.855 223 S N 1.978 117.648 115.700 -0.051 0.000 2.555 223 S HA 0.317 4.809 4.470 0.037 0.000 0.293 223 S C 1.099 175.679 174.600 -0.033 0.000 1.248 223 S CA 0.600 58.777 58.200 -0.040 0.000 1.096 223 S CB -0.824 62.358 63.200 -0.030 0.000 0.881 223 S HN 0.931 nan 8.310 nan 0.000 0.498 224 G N 2.894 111.672 108.800 -0.036 0.000 2.370 224 G HA2 -0.236 3.746 3.960 0.037 0.000 0.295 224 G HA3 -0.236 3.746 3.960 0.037 0.000 0.295 224 G C 0.328 175.213 174.900 -0.026 0.000 1.045 224 G CA 0.114 45.197 45.100 -0.030 0.000 1.199 224 G HN 1.122 nan 8.290 nan 0.000 0.513 225 S N -1.198 114.478 115.700 -0.040 0.000 2.664 225 S HA 0.472 4.964 4.470 0.037 0.000 0.245 225 S C 1.103 175.679 174.600 -0.040 0.000 1.019 225 S CA 0.713 58.890 58.200 -0.037 0.000 0.996 225 S CB 0.531 63.684 63.200 -0.078 0.000 0.878 225 S HN 1.651 nan 8.310 nan 0.000 0.493 226 T N -1.143 113.388 114.554 -0.038 0.000 2.689 226 T HA 0.595 4.967 4.350 0.037 0.000 0.308 226 T C 1.535 176.220 174.700 -0.024 0.000 1.021 226 T CA 0.477 62.554 62.100 -0.039 0.000 0.973 226 T CB -0.049 68.793 68.868 -0.044 0.000 1.113 226 T HN 1.193 nan 8.240 nan 0.000 0.522 227 G N 1.917 110.700 108.800 -0.028 0.000 2.686 227 G HA2 -0.463 3.519 3.960 0.037 0.000 0.329 227 G HA3 -0.463 3.519 3.960 0.037 0.000 0.329 227 G C 1.094 176.004 174.900 0.017 0.000 1.187 227 G CA 1.533 46.620 45.100 -0.021 0.000 0.965 227 G HN 1.276 nan 8.290 nan 0.000 0.549 228 R N 1.007 121.531 120.500 0.040 0.000 2.193 228 R HA 0.347 4.709 4.340 0.037 0.000 0.213 228 R C 2.354 178.710 176.300 0.092 0.000 1.055 228 R CA 1.438 57.590 56.100 0.087 0.000 0.995 228 R CB -0.316 30.045 30.300 0.101 0.000 0.893 228 R HN 0.506 nan 8.270 nan 0.000 0.459 229 L N 1.554 122.822 121.223 0.075 0.000 2.627 229 L HA 0.185 4.547 4.340 0.037 0.000 0.233 229 L C 0.601 177.524 176.870 0.089 0.000 1.144 229 L CA 0.060 54.973 54.840 0.122 0.000 0.892 229 L CB -0.264 41.859 42.059 0.105 0.000 1.039 229 L HN 0.223 nan 8.230 nan 0.000 0.442 230 L N 0.060 121.304 121.223 0.034 0.000 4.668 230 L HA -0.347 4.015 4.340 0.037 0.000 0.439 230 L C 1.259 178.050 176.870 -0.132 0.000 1.120 230 L CA 0.571 55.394 54.840 -0.028 0.000 0.961 230 L CB -2.266 39.796 42.059 0.006 0.000 1.918 230 L HN 0.555 nan 8.230 nan 0.000 0.926 231 G N -1.261 107.447 108.800 -0.153 0.000 2.157 231 G HA2 -0.307 3.676 3.960 0.037 0.000 0.248 231 G HA3 -0.307 3.676 3.960 0.037 0.000 0.248 231 G C 0.504 175.163 174.900 -0.401 0.000 0.979 231 G CA 0.373 45.336 45.100 -0.228 0.000 0.650 231 G HN 0.370 nan 8.290 nan 0.000 0.529 232 L N -1.824 119.099 121.223 -0.499 0.000 2.609 232 L HA 0.503 4.865 4.340 0.037 0.000 0.230 232 L C 0.519 176.766 176.870 -1.038 0.000 1.064 232 L CA 0.044 54.328 54.840 -0.926 0.000 0.873 232 L CB 0.224 41.509 42.059 -1.290 0.000 1.139 232 L HN 0.105 nan 8.230 nan 0.000 0.490 233 F N 0.346 120.214 119.950 -0.137 0.000 2.508 233 F HA 0.402 4.951 4.527 0.037 0.000 0.325 233 F C -1.534 174.222 175.800 -0.073 0.000 1.090 233 F CA -2.349 55.595 58.000 -0.093 0.000 0.945 233 F CB 0.687 39.647 39.000 -0.068 0.000 1.156 233 F HN -0.309 nan 8.300 nan 0.000 0.463 234 P HA -0.068 nan 4.420 nan 0.000 0.217 234 P C -0.388 176.945 177.300 0.055 0.000 1.154 234 P CA 1.393 64.523 63.100 0.050 0.000 0.841 234 P CB 0.277 32.000 31.700 0.038 0.000 0.788 235 D N -1.040 119.405 120.400 0.074 0.000 2.784 235 D HA 0.505 5.167 4.640 0.037 0.000 0.256 235 D C -0.394 175.925 176.300 0.032 0.000 1.129 235 D CA -0.989 53.035 54.000 0.039 0.000 1.102 235 D CB -0.090 40.721 40.800 0.018 0.000 1.330 235 D HN -0.048 nan 8.370 nan 0.000 0.626 236 A N -0.511 122.307 122.820 -0.004 0.000 2.749 236 A HA 0.282 4.624 4.320 0.037 0.000 0.299 236 A C -0.071 177.472 177.584 -0.067 0.000 1.105 236 A CA -0.574 51.441 52.037 -0.037 0.000 0.987 236 A CB -1.371 17.620 19.000 -0.015 0.000 1.180 236 A HN 0.447 nan 8.150 nan 0.000 0.528 237 N N 0.000 118.657 118.700 -0.072 0.000 1.763 237 N HA 0.000 4.762 4.740 0.037 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 237 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667