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 1qdo_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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N 1.063 121.454 120.400 -0.016 0.000 2.294 2 D HA 0.554 5.183 4.640 -0.018 0.000 0.250 2 D C -0.322 175.985 176.300 0.012 0.000 1.058 2 D CA 0.338 54.326 54.000 -0.020 0.000 0.950 2 D CB 1.388 42.143 40.800 -0.074 0.000 1.158 2 D HN 0.377 nan 8.370 nan 0.000 0.453 3 T N 1.500 116.069 114.554 0.026 0.000 2.770 3 T HA 0.500 4.839 4.350 -0.018 0.000 0.297 3 T C 0.303 175.035 174.700 0.053 0.000 0.997 3 T CA -0.401 61.734 62.100 0.059 0.000 0.949 3 T CB 0.312 69.226 68.868 0.078 0.000 0.941 3 T HN 0.148 nan 8.240 nan 0.000 0.457 4 I N 3.046 123.663 120.570 0.078 0.000 2.569 4 I HA 0.576 4.735 4.170 -0.018 0.000 0.296 4 I C -0.747 175.456 176.117 0.143 0.000 1.028 4 I CA -1.150 60.188 61.300 0.064 0.000 1.082 4 I CB 2.261 40.207 38.000 -0.089 0.000 1.264 4 I HN 0.251 nan 8.210 nan 0.000 0.429 5 V N 4.852 124.841 119.914 0.125 0.000 2.531 5 V HA 0.865 4.974 4.120 -0.018 0.000 0.301 5 V C -0.319 175.873 176.094 0.164 0.000 1.034 5 V CA -0.358 62.034 62.300 0.153 0.000 0.865 5 V CB 1.580 33.484 31.823 0.136 0.000 0.995 5 V HN 0.868 nan 8.190 nan 0.000 0.424 6 A N 3.918 126.859 122.820 0.203 0.000 2.594 6 A HA 0.922 5.231 4.320 -0.018 0.000 0.291 6 A C -1.520 176.204 177.584 0.234 0.000 1.105 6 A CA -0.597 51.567 52.037 0.212 0.000 0.694 6 A CB 2.274 21.378 19.000 0.173 0.000 1.291 6 A HN 0.699 nan 8.150 nan 0.000 0.410 7 V N 2.396 122.469 119.914 0.266 0.000 2.349 7 V HA 0.355 4.464 4.120 -0.018 0.000 0.284 7 V C -0.060 176.135 176.094 0.168 0.000 1.014 7 V CA -0.422 62.016 62.300 0.230 0.000 0.826 7 V CB 0.902 32.901 31.823 0.294 0.000 1.009 7 V HN 0.978 nan 8.190 nan 0.000 0.431 8 E N 4.938 125.202 120.200 0.108 0.000 2.313 8 E HA 0.562 4.901 4.350 -0.018 0.000 0.272 8 E C -1.100 175.468 176.600 -0.054 0.000 1.038 8 E CA -0.886 55.544 56.400 0.051 0.000 0.863 8 E CB 1.730 31.473 29.700 0.072 0.000 1.060 8 E HN 0.360 nan 8.360 nan 0.000 0.402 9 L N 2.861 124.019 121.223 -0.109 0.000 2.709 9 L HA 0.165 4.494 4.340 -0.018 0.000 0.236 9 L C -0.458 176.416 176.870 0.008 0.000 1.266 9 L CA -0.318 54.353 54.840 -0.280 0.000 0.987 9 L CB 0.378 42.131 42.059 -0.511 0.000 1.306 9 L HN 0.603 nan 8.230 nan 0.000 0.467 10 D N 0.378 120.748 120.400 -0.050 0.000 2.356 10 D HA -0.040 4.589 4.640 -0.018 0.000 0.272 10 D C 1.470 177.813 176.300 0.071 0.000 1.337 10 D CA 0.393 54.346 54.000 -0.078 0.000 0.970 10 D CB 0.981 41.518 40.800 -0.438 0.000 1.092 10 D HN 0.527 nan 8.370 nan 0.000 0.516 11 T N 1.407 116.092 114.554 0.218 0.000 3.054 11 T HA -0.053 4.286 4.350 -0.018 0.000 0.259 11 T C 0.676 175.491 174.700 0.193 0.000 1.092 11 T CA 0.207 62.427 62.100 0.201 0.000 1.121 11 T CB -0.106 68.875 68.868 0.189 0.000 0.912 11 T HN 0.315 nan 8.240 nan 0.000 0.489 12 Y N 3.759 124.134 120.300 0.126 0.000 2.328 12 Y HA 0.485 5.024 4.550 -0.018 0.000 0.333 12 Y C -2.757 173.249 175.900 0.177 0.000 0.958 12 Y CA -3.147 55.043 58.100 0.150 0.000 1.167 12 Y CB 1.955 40.514 38.460 0.164 0.000 1.151 12 Y HN -0.013 nan 8.280 nan 0.000 0.470 13 P HA 0.116 nan 4.420 nan 0.000 0.275 13 P C -1.270 175.982 177.300 -0.080 0.000 1.276 13 P CA 0.042 63.075 63.100 -0.111 0.000 0.782 13 P CB 0.475 32.056 31.700 -0.198 0.000 0.851 14 N N 1.870 120.634 118.700 0.106 0.000 2.955 14 N HA 0.082 4.811 4.740 -0.018 0.000 0.242 14 N C 1.380 176.914 175.510 0.039 0.000 1.123 14 N CA -0.194 52.942 53.050 0.143 0.000 0.949 14 N CB 0.323 38.921 38.487 0.186 0.000 1.214 14 N HN 0.305 nan 8.380 nan 0.000 0.504 15 T N -1.908 112.645 114.554 -0.001 0.000 2.822 15 T HA -0.212 4.127 4.350 -0.018 0.000 0.270 15 T C 0.927 175.616 174.700 -0.019 0.000 1.064 15 T CA 1.362 63.440 62.100 -0.036 0.000 1.131 15 T CB -0.201 68.641 68.868 -0.044 0.000 0.858 15 T HN 0.345 nan 8.240 nan 0.000 0.483 16 D N 2.271 122.675 120.400 0.008 0.000 2.182 16 D HA -0.063 4.566 4.640 -0.018 0.000 0.201 16 D C 1.928 178.225 176.300 -0.006 0.000 0.986 16 D CA 1.208 55.210 54.000 0.005 0.000 0.847 16 D CB -0.490 40.321 40.800 0.018 0.000 0.942 16 D HN 0.737 nan 8.370 nan 0.000 0.467 17 I N -5.048 115.520 120.570 -0.003 0.000 4.018 17 I HA 0.488 4.647 4.170 -0.018 0.000 0.337 17 I C 1.371 177.467 176.117 -0.034 0.000 1.327 17 I CA 0.288 61.579 61.300 -0.015 0.000 1.100 17 I CB 0.680 38.678 38.000 -0.002 0.000 1.025 17 I HN 0.102 nan 8.210 nan 0.000 0.396 18 G N 0.913 109.686 108.800 -0.045 0.000 2.336 18 G HA2 -0.210 3.739 3.960 -0.018 0.000 0.194 18 G HA3 -0.210 3.739 3.960 -0.018 0.000 0.194 18 G C -0.361 174.467 174.900 -0.120 0.000 0.999 18 G CA -0.195 44.861 45.100 -0.073 0.000 0.669 18 G HN 0.361 nan 8.290 nan 0.000 0.482 19 D N 3.762 124.101 120.400 -0.101 0.000 2.479 19 D HA 0.332 4.961 4.640 -0.018 0.000 0.257 19 D C -1.574 174.503 176.300 -0.371 0.000 1.230 19 D CA -0.371 53.505 54.000 -0.206 0.000 0.912 19 D CB 1.136 41.935 40.800 -0.001 0.000 1.130 19 D HN 0.266 nan 8.370 nan 0.000 0.515 20 P HA -0.025 nan 4.420 nan 0.000 0.269 20 P C 0.167 176.976 177.300 -0.819 0.000 1.209 20 P CA -0.276 62.406 63.100 -0.696 0.000 0.776 20 P CB 0.525 31.732 31.700 -0.822 0.000 0.876 21 S N 1.100 116.428 115.700 -0.620 0.000 2.776 21 S HA -0.095 4.364 4.470 -0.018 0.000 0.259 21 S C 0.327 174.793 174.600 -0.223 0.000 0.992 21 S CA 0.543 58.534 58.200 -0.350 0.000 1.005 21 S CB -1.834 61.291 63.200 -0.124 0.000 0.779 21 S HN 0.576 nan 8.310 nan 0.000 0.548 22 Y N -5.059 115.238 120.300 -0.006 0.000 2.641 22 Y HA 0.646 5.185 4.550 -0.018 0.000 0.333 22 Y C -3.632 172.402 175.900 0.225 0.000 1.174 22 Y CA -3.614 54.514 58.100 0.046 0.000 1.057 22 Y CB -0.167 38.312 38.460 0.033 0.000 1.322 22 Y HN -0.249 nan 8.280 nan 0.000 0.457 23 P HA 0.147 nan 4.420 nan 0.000 0.265 23 P C -0.761 176.903 177.300 0.608 0.000 1.193 23 P CA 0.992 64.291 63.100 0.332 0.000 0.765 23 P CB 0.201 31.887 31.700 -0.022 0.000 0.823 24 H N 1.520 120.895 119.070 0.509 0.000 2.948 24 H HA 0.575 5.120 4.556 -0.018 0.000 0.315 24 H C -0.893 174.677 175.328 0.403 0.000 1.360 24 H CA -1.126 55.223 56.048 0.502 0.000 1.125 24 H CB 0.773 30.746 29.762 0.350 0.000 1.844 24 H HN 0.306 nan 8.280 nan 0.000 0.529 25 I N -0.768 119.950 120.570 0.247 0.000 2.509 25 I HA 0.876 5.035 4.170 -0.018 0.000 0.293 25 I C -0.483 175.719 176.117 0.142 0.000 1.020 25 I CA -0.740 60.579 61.300 0.031 0.000 1.088 25 I CB 2.126 40.045 38.000 -0.136 0.000 1.267 25 I HN 0.791 nan 8.210 nan 0.000 0.430 26 G N 5.620 114.489 108.800 0.114 0.000 2.725 26 G HA2 0.688 4.637 3.960 -0.018 0.000 0.288 26 G HA3 0.688 4.637 3.960 -0.018 0.000 0.288 26 G C -1.391 173.569 174.900 0.101 0.000 1.399 26 G CA -0.865 44.317 45.100 0.136 0.000 0.859 26 G HN 0.639 nan 8.290 nan 0.000 0.479 27 I N 1.665 122.271 120.570 0.060 0.000 2.371 27 I HA 0.214 4.373 4.170 -0.018 0.000 0.282 27 I C -1.045 175.052 176.117 -0.032 0.000 1.031 27 I CA -0.698 60.628 61.300 0.044 0.000 1.180 27 I CB 1.516 39.548 38.000 0.053 0.000 1.336 27 I HN 0.207 nan 8.210 nan 0.000 0.467 28 D N 7.749 128.178 120.400 0.050 0.000 2.313 28 D HA 0.324 4.953 4.640 -0.018 0.000 0.239 28 D C -0.065 176.272 176.300 0.061 0.000 1.142 28 D CA -0.059 53.960 54.000 0.032 0.000 0.847 28 D CB 1.734 42.637 40.800 0.172 0.000 1.082 28 D HN 0.195 nan 8.370 nan 0.000 0.480 29 I N 2.622 123.178 120.570 -0.023 0.000 2.388 29 I HA 0.109 4.268 4.170 -0.018 0.000 0.281 29 I C 0.852 176.985 176.117 0.026 0.000 1.046 29 I CA -0.407 60.914 61.300 0.036 0.000 1.187 29 I CB 0.660 38.678 38.000 0.030 0.000 1.351 29 I HN 0.454 nan 8.210 nan 0.000 0.472 30 K N 1.471 121.938 120.400 0.111 0.000 3.472 30 K HA -0.200 4.109 4.320 -0.018 0.000 0.315 30 K C 0.217 176.794 176.600 -0.039 0.000 1.320 30 K CA 1.339 57.700 56.287 0.123 0.000 0.962 30 K CB -0.671 31.872 32.500 0.072 0.000 1.251 30 K HN 0.670 nan 8.250 nan 0.000 0.443 31 S N -1.210 114.277 115.700 -0.355 0.000 2.550 31 S HA 0.397 4.856 4.470 -0.018 0.000 0.270 31 S C 0.189 174.051 174.600 -1.230 0.000 1.145 31 S CA -0.379 57.367 58.200 -0.756 0.000 0.852 31 S CB 2.160 65.152 63.200 -0.347 0.000 1.119 31 S HN 0.149 nan 8.310 nan 0.000 0.465 32 V N 3.228 122.354 119.914 -1.314 0.000 3.141 32 V HA 0.267 4.376 4.120 -0.018 0.000 0.265 32 V C 0.843 176.760 176.094 -0.294 0.000 1.126 32 V CA 1.094 62.949 62.300 -0.743 0.000 1.141 32 V CB -0.626 31.014 31.823 -0.306 0.000 0.743 32 V HN 0.725 nan 8.190 nan 0.000 0.492 33 R N 1.653 121.980 120.500 -0.287 0.000 2.272 33 R HA 0.278 4.607 4.340 -0.018 0.000 0.334 33 R C 0.259 176.467 176.300 -0.154 0.000 1.117 33 R CA -0.032 55.973 56.100 -0.159 0.000 0.966 33 R CB 0.570 30.786 30.300 -0.139 0.000 1.049 33 R HN 0.393 nan 8.270 nan 0.000 0.477 34 S N 3.423 119.068 115.700 -0.092 0.000 2.525 34 S HA 0.024 4.483 4.470 -0.018 0.000 0.285 34 S C 1.096 175.617 174.600 -0.131 0.000 1.283 34 S CA -0.518 57.633 58.200 -0.081 0.000 1.072 34 S CB 0.971 64.181 63.200 0.017 0.000 0.867 34 S HN 0.430 nan 8.310 nan 0.000 0.492 35 K N 1.358 121.609 120.400 -0.249 0.000 2.280 35 K HA 0.034 4.344 4.320 -0.018 0.000 0.202 35 K C 0.465 176.901 176.600 -0.272 0.000 1.047 35 K CA 1.061 57.117 56.287 -0.385 0.000 0.942 35 K CB -0.151 31.789 32.500 -0.933 0.000 0.739 35 K HN 0.520 nan 8.250 nan 0.000 0.457 36 K N -0.179 120.121 120.400 -0.167 0.000 2.557 36 K HA 0.163 4.473 4.320 -0.018 0.000 0.261 36 K C -1.193 175.440 176.600 0.056 0.000 0.932 36 K CA -0.335 55.956 56.287 0.006 0.000 0.829 36 K CB 1.538 34.109 32.500 0.118 0.000 1.358 36 K HN 0.017 nan 8.250 nan 0.000 0.430 37 T N -0.457 114.156 114.554 0.098 0.000 2.831 37 T HA 0.953 5.292 4.350 -0.018 0.000 0.287 37 T C -1.118 173.694 174.700 0.186 0.000 1.070 37 T CA -0.706 61.490 62.100 0.159 0.000 1.010 37 T CB 1.766 70.726 68.868 0.153 0.000 1.264 37 T HN 0.786 nan 8.240 nan 0.000 0.532 38 A N 0.805 123.779 122.820 0.257 0.000 2.532 38 A HA 0.662 4.971 4.320 -0.018 0.000 0.296 38 A C -0.547 177.243 177.584 0.343 0.000 1.058 38 A CA -0.947 51.236 52.037 0.245 0.000 0.729 38 A CB 1.268 20.375 19.000 0.179 0.000 1.285 38 A HN 1.056 nan 8.150 nan 0.000 0.396 39 K N 0.934 121.497 120.400 0.270 0.000 2.485 39 K HA 0.195 4.504 4.320 -0.018 0.000 0.277 39 K C -0.787 176.000 176.600 0.312 0.000 0.990 39 K CA 0.459 56.863 56.287 0.196 0.000 0.994 39 K CB 0.396 32.759 32.500 -0.230 0.000 0.906 39 K HN 0.702 nan 8.250 nan 0.000 0.488 40 W N 4.735 126.128 121.300 0.155 0.000 2.839 40 W HA 0.301 4.950 4.660 -0.018 0.000 0.334 40 W C -1.024 175.575 176.519 0.134 0.000 1.064 40 W CA -1.080 56.354 57.345 0.148 0.000 1.236 40 W CB 0.932 30.492 29.460 0.166 0.000 1.405 40 W HN 0.512 nan 8.180 nan 0.000 0.478 41 N N 6.851 125.577 118.700 0.043 0.000 3.331 41 N HA 0.006 4.735 4.740 -0.018 0.000 0.303 41 N C 0.377 175.617 175.510 -0.450 0.000 1.326 41 N CA -0.127 52.819 53.050 -0.173 0.000 1.207 41 N CB 0.125 38.606 38.487 -0.010 0.000 1.477 41 N HN 0.402 nan 8.380 nan 0.000 0.541 42 M N 1.753 120.705 119.600 -1.080 0.000 2.504 42 M HA -0.103 4.366 4.480 -0.018 0.000 0.378 42 M C -0.345 175.671 176.300 -0.473 0.000 1.706 42 M CA 1.019 55.632 55.300 -1.146 0.000 1.036 42 M CB -0.373 31.436 32.600 -1.318 0.000 2.129 42 M HN 0.269 nan 8.290 nan 0.000 0.474 43 Q N 4.157 123.725 119.800 -0.387 0.000 2.331 43 Q HA 0.189 4.519 4.340 -0.018 0.000 0.257 43 Q C -0.392 175.509 176.000 -0.164 0.000 0.957 43 Q CA -0.414 55.123 55.803 -0.444 0.000 0.923 43 Q CB 0.803 29.001 28.738 -0.899 0.000 1.212 43 Q HN 0.603 nan 8.270 nan 0.000 0.443 44 N N 1.228 119.860 118.700 -0.113 0.000 2.420 44 N HA 0.204 4.933 4.740 -0.018 0.000 0.262 44 N C 0.627 176.134 175.510 -0.004 0.000 1.144 44 N CA 1.290 54.328 53.050 -0.019 0.000 0.952 44 N CB 0.533 38.995 38.487 -0.040 0.000 1.081 44 N HN 0.771 nan 8.380 nan 0.000 0.480 45 G N 2.321 111.158 108.800 0.062 0.000 2.179 45 G HA2 -0.200 3.749 3.960 -0.018 0.000 0.220 45 G HA3 -0.200 3.749 3.960 -0.018 0.000 0.220 45 G C -0.289 174.656 174.900 0.075 0.000 0.990 45 G CA -0.211 44.925 45.100 0.059 0.000 0.646 45 G HN 0.604 nan 8.290 nan 0.000 0.517 46 K N 0.254 120.717 120.400 0.104 0.000 2.208 46 K HA 0.660 4.969 4.320 -0.018 0.000 0.247 46 K C -0.066 176.692 176.600 0.263 0.000 0.953 46 K CA -0.879 55.493 56.287 0.143 0.000 0.837 46 K CB 2.923 35.455 32.500 0.053 0.000 1.131 46 K HN -0.000 nan 8.250 nan 0.000 0.431 47 V N 1.741 121.757 119.914 0.170 0.000 2.555 47 V HA 0.284 4.393 4.120 -0.018 0.000 0.286 47 V C 0.651 176.704 176.094 -0.069 0.000 1.044 47 V CA 0.028 62.355 62.300 0.045 0.000 1.026 47 V CB 1.064 32.900 31.823 0.022 0.000 0.981 47 V HN 0.954 nan 8.190 nan 0.000 0.480 48 G N 3.170 111.611 108.800 -0.598 0.000 2.630 48 G HA2 0.719 4.668 3.960 -0.018 0.000 0.296 48 G HA3 0.719 4.668 3.960 -0.018 0.000 0.296 48 G C -0.869 173.397 174.900 -1.057 0.000 1.285 48 G CA -0.497 43.960 45.100 -1.071 0.000 0.958 48 G HN 0.584 nan 8.290 nan 0.000 0.479 49 T N -0.277 113.851 114.554 -0.710 0.000 2.876 49 T HA 0.715 5.054 4.350 -0.018 0.000 0.289 49 T C -0.427 174.076 174.700 -0.328 0.000 1.014 49 T CA -0.193 61.654 62.100 -0.422 0.000 0.986 49 T CB 1.798 70.526 68.868 -0.234 0.000 1.021 49 T HN 1.056 nan 8.240 nan 0.000 0.458 50 A N 2.256 124.836 122.820 -0.400 0.000 2.356 50 A HA 0.707 5.016 4.320 -0.018 0.000 0.310 50 A C -1.158 176.243 177.584 -0.304 0.000 1.075 50 A CA -0.634 51.132 52.037 -0.452 0.000 0.746 50 A CB 1.047 19.508 19.000 -0.899 0.000 1.221 50 A HN 0.913 nan 8.150 nan 0.000 0.443 51 H N 2.502 121.428 119.070 -0.240 0.000 2.658 51 H HA 0.600 5.146 4.556 -0.017 0.000 0.337 51 H C -1.889 173.380 175.328 -0.099 0.000 1.009 51 H CA -0.369 55.592 56.048 -0.146 0.000 1.231 51 H CB 1.176 30.870 29.762 -0.113 0.000 1.508 51 H HN 0.514 nan 8.280 nan 0.000 0.517 52 I N 6.936 127.310 120.570 -0.327 0.000 2.436 52 I HA 0.271 4.430 4.170 -0.018 0.000 0.289 52 I C 0.009 175.964 176.117 -0.271 0.000 1.010 52 I CA -0.487 60.712 61.300 -0.168 0.000 1.098 52 I CB 1.601 39.566 38.000 -0.057 0.000 1.266 52 I HN 0.406 nan 8.210 nan 0.000 0.434 53 I N 3.276 123.722 120.570 -0.207 0.000 2.934 53 I HA 0.680 4.839 4.170 -0.018 0.000 0.306 53 I C -1.897 174.012 176.117 -0.347 0.000 1.110 53 I CA -1.006 60.098 61.300 -0.326 0.000 1.019 53 I CB 2.517 40.405 38.000 -0.186 0.000 1.227 53 I HN 0.669 nan 8.210 nan 0.000 0.434 54 Y N 3.704 123.578 120.300 -0.710 0.000 2.465 54 Y HA 0.489 5.028 4.550 -0.017 0.000 0.323 54 Y C -2.009 173.647 175.900 -0.406 0.000 1.191 54 Y CA -0.668 57.091 58.100 -0.568 0.000 1.082 54 Y CB 1.648 39.629 38.460 -0.799 0.000 1.334 54 Y HN 0.949 nan 8.280 nan 0.000 0.449 55 N N 0.750 118.870 118.700 -0.967 0.000 2.242 55 N HA 0.356 5.085 4.740 -0.018 0.000 0.292 55 N C -0.425 174.663 175.510 -0.704 0.000 1.125 55 N CA -0.313 52.377 53.050 -0.600 0.000 0.783 55 N CB 2.000 40.297 38.487 -0.317 0.000 1.558 55 N HN 0.476 nan 8.380 nan 0.000 0.472 56 S N 0.167 115.690 115.700 -0.295 0.000 2.595 56 S HA -0.042 4.417 4.470 -0.018 0.000 0.235 56 S C 0.955 175.469 174.600 -0.144 0.000 0.974 56 S CA 0.522 58.638 58.200 -0.139 0.000 0.942 56 S CB -0.471 62.740 63.200 0.018 0.000 0.766 56 S HN 0.402 nan 8.310 nan 0.000 0.536 57 V N 1.827 121.631 119.914 -0.184 0.000 2.391 57 V HA 0.001 4.110 4.120 -0.018 0.000 0.237 57 V C 2.242 178.249 176.094 -0.146 0.000 1.046 57 V CA 1.562 63.779 62.300 -0.137 0.000 1.053 57 V CB -0.583 31.166 31.823 -0.122 0.000 0.704 57 V HN 0.408 nan 8.190 nan 0.000 0.475 58 D N -0.044 120.244 120.400 -0.186 0.000 2.224 58 D HA -0.072 4.557 4.640 -0.018 0.000 0.205 58 D C 0.915 177.113 176.300 -0.169 0.000 0.965 58 D CA 0.491 54.394 54.000 -0.163 0.000 0.852 58 D CB -0.225 40.472 40.800 -0.172 0.000 0.947 58 D HN 0.398 nan 8.370 nan 0.000 0.494 59 K N -0.082 120.162 120.400 -0.259 0.000 3.244 59 K HA -0.214 4.095 4.320 -0.018 0.000 0.270 59 K C 0.040 176.592 176.600 -0.080 0.000 1.016 59 K CA 0.278 56.456 56.287 -0.183 0.000 0.754 59 K CB -0.984 31.488 32.500 -0.047 0.000 1.326 59 K HN 0.160 nan 8.250 nan 0.000 0.465 60 R N 1.192 121.573 120.500 -0.198 0.000 2.621 60 R HA 0.438 4.767 4.340 -0.018 0.000 0.284 60 R C -1.647 174.717 176.300 0.106 0.000 0.998 60 R CA -0.941 55.153 56.100 -0.010 0.000 0.895 60 R CB 1.141 31.405 30.300 -0.060 0.000 1.195 60 R HN 0.100 nan 8.270 nan 0.000 0.450 61 L N 3.034 124.435 121.223 0.297 0.000 2.294 61 L HA 0.486 4.815 4.340 -0.018 0.000 0.283 61 L C -1.289 175.702 176.870 0.202 0.000 1.015 61 L CA 0.173 55.217 54.840 0.340 0.000 0.831 61 L CB 1.640 43.949 42.059 0.417 0.000 1.217 61 L HN 0.566 nan 8.230 nan 0.000 0.420 62 S N 3.280 119.050 115.700 0.116 0.000 2.664 62 S HA 1.005 5.464 4.470 -0.018 0.000 0.304 62 S C -0.664 173.982 174.600 0.078 0.000 1.099 62 S CA -0.349 57.903 58.200 0.087 0.000 1.003 62 S CB 1.842 65.068 63.200 0.044 0.000 1.092 62 S HN 0.945 nan 8.310 nan 0.000 0.525 63 A N 0.902 123.764 122.820 0.070 0.000 2.574 63 A HA 0.775 5.084 4.320 -0.018 0.000 0.297 63 A C -1.603 175.995 177.584 0.025 0.000 1.062 63 A CA -0.613 51.452 52.037 0.046 0.000 0.686 63 A CB 1.224 20.259 19.000 0.058 0.000 1.285 63 A HN 0.616 nan 8.150 nan 0.000 0.403 64 V N 0.933 120.848 119.914 0.002 0.000 2.841 64 V HA 0.696 4.806 4.120 -0.018 0.000 0.310 64 V C -0.811 175.234 176.094 -0.082 0.000 1.090 64 V CA -0.602 61.688 62.300 -0.018 0.000 0.930 64 V CB 1.924 33.750 31.823 0.004 0.000 1.014 64 V HN 0.841 nan 8.190 nan 0.000 0.425 65 V N 3.187 123.037 119.914 -0.106 0.000 2.577 65 V HA 0.850 4.959 4.120 -0.018 0.000 0.303 65 V C -0.301 175.734 176.094 -0.097 0.000 1.042 65 V CA -0.268 61.924 62.300 -0.179 0.000 0.872 65 V CB 1.998 33.587 31.823 -0.390 0.000 0.998 65 V HN 1.092 nan 8.190 nan 0.000 0.423 66 S N 3.701 119.302 115.700 -0.165 0.000 2.570 66 S HA 0.843 5.302 4.470 -0.018 0.000 0.270 66 S C -1.643 172.811 174.600 -0.243 0.000 1.149 66 S CA -0.848 57.297 58.200 -0.092 0.000 0.837 66 S CB 1.796 64.980 63.200 -0.027 0.000 1.124 66 S HN 0.406 nan 8.310 nan 0.000 0.465 67 Y N 0.077 120.410 120.300 0.055 0.000 2.509 67 Y HA 0.594 5.133 4.550 -0.018 0.000 0.341 67 Y C -2.593 173.311 175.900 0.007 0.000 1.038 67 Y CA -2.290 55.824 58.100 0.023 0.000 1.089 67 Y CB 1.288 39.785 38.460 0.061 0.000 1.241 67 Y HN 0.461 nan 8.280 nan 0.000 0.468 68 P HA 0.055 nan 4.420 nan 0.000 0.262 68 P C -1.094 176.254 177.300 0.080 0.000 1.199 68 P CA 0.440 63.586 63.100 0.077 0.000 0.763 68 P CB -0.007 31.727 31.700 0.057 0.000 0.790 69 N N 1.316 120.050 118.700 0.057 0.000 2.643 69 N HA 0.041 4.770 4.740 -0.018 0.000 0.267 69 N C -0.718 174.828 175.510 0.060 0.000 1.158 69 N CA 0.685 53.762 53.050 0.045 0.000 0.684 69 N CB -1.245 37.260 38.487 0.029 0.000 0.879 69 N HN 0.626 nan 8.380 nan 0.000 0.553 70 A N 0.190 123.056 122.820 0.076 0.000 2.569 70 A HA 0.447 4.756 4.320 -0.018 0.000 0.292 70 A C -1.613 176.032 177.584 0.102 0.000 1.032 70 A CA -0.893 51.200 52.037 0.094 0.000 0.669 70 A CB 0.964 20.051 19.000 0.146 0.000 1.290 70 A HN 0.144 nan 8.150 nan 0.000 0.422 71 D N 2.013 122.472 120.400 0.098 0.000 2.424 71 D HA 0.400 5.029 4.640 -0.018 0.000 0.244 71 D C 0.662 177.047 176.300 0.141 0.000 1.134 71 D CA 1.065 55.122 54.000 0.095 0.000 0.881 71 D CB 1.091 41.938 40.800 0.079 0.000 1.191 71 D HN 0.703 nan 8.370 nan 0.000 0.445 72 S N 0.256 116.019 115.700 0.105 0.000 2.525 72 S HA 0.702 5.161 4.470 -0.018 0.000 0.290 72 S C -0.258 174.408 174.600 0.110 0.000 1.152 72 S CA -1.030 57.234 58.200 0.106 0.000 1.072 72 S CB 1.905 65.133 63.200 0.046 0.000 1.027 72 S HN 0.448 nan 8.310 nan 0.000 0.500 73 A N 2.573 125.472 122.820 0.132 0.000 2.309 73 A HA 0.710 5.019 4.320 -0.018 0.000 0.298 73 A C 0.180 177.799 177.584 0.059 0.000 1.165 73 A CA -0.564 51.547 52.037 0.125 0.000 0.821 73 A CB 0.467 19.582 19.000 0.193 0.000 1.102 73 A HN 0.835 nan 8.150 nan 0.000 0.500 74 T N 0.999 115.593 114.554 0.068 0.000 2.893 74 T HA 0.605 4.944 4.350 -0.018 0.000 0.293 74 T C -1.210 173.534 174.700 0.074 0.000 1.027 74 T CA -0.385 61.747 62.100 0.054 0.000 0.988 74 T CB 1.582 70.478 68.868 0.047 0.000 1.043 74 T HN 0.822 nan 8.240 nan 0.000 0.461 75 V N 1.951 121.911 119.914 0.076 0.000 2.932 75 V HA 0.809 4.918 4.120 -0.018 0.000 0.307 75 V C -1.403 174.759 176.094 0.113 0.000 1.147 75 V CA -0.332 62.029 62.300 0.102 0.000 0.951 75 V CB 2.533 34.422 31.823 0.110 0.000 1.031 75 V HN 0.995 nan 8.190 nan 0.000 0.426 76 S N 4.309 120.093 115.700 0.140 0.000 2.537 76 S HA 0.732 5.192 4.470 -0.018 0.000 0.270 76 S C -1.991 172.754 174.600 0.242 0.000 1.142 76 S CA -0.511 57.782 58.200 0.156 0.000 0.870 76 S CB 1.892 65.149 63.200 0.094 0.000 1.112 76 S HN 0.786 nan 8.310 nan 0.000 0.466 77 Y N 1.181 121.533 120.300 0.087 0.000 2.401 77 Y HA 0.372 4.910 4.550 -0.019 0.000 0.330 77 Y C -1.573 174.385 175.900 0.097 0.000 1.071 77 Y CA -0.890 57.261 58.100 0.086 0.000 1.049 77 Y CB 1.106 39.624 38.460 0.096 0.000 1.239 77 Y HN 0.637 nan 8.280 nan 0.000 0.437 78 D N 4.271 124.449 120.400 -0.371 0.000 2.358 78 D HA 0.410 5.040 4.640 -0.018 0.000 0.258 78 D C -1.145 174.995 176.300 -0.266 0.000 1.223 78 D CA 0.671 54.526 54.000 -0.242 0.000 0.886 78 D CB 1.289 41.946 40.800 -0.239 0.000 1.120 78 D HN 0.303 nan 8.370 nan 0.000 0.482 79 V N 2.914 122.852 119.914 0.040 0.000 2.711 79 V HA 0.209 4.318 4.120 -0.018 0.000 0.304 79 V C -1.582 174.627 176.094 0.192 0.000 1.097 79 V CA -0.867 61.515 62.300 0.138 0.000 0.906 79 V CB 2.287 34.284 31.823 0.290 0.000 1.015 79 V HN 0.396 nan 8.190 nan 0.000 0.427 80 D N 5.627 126.086 120.400 0.097 0.000 2.441 80 D HA 0.277 4.906 4.640 -0.018 0.000 0.221 80 D C 1.236 177.537 176.300 0.001 0.000 1.156 80 D CA -0.081 53.956 54.000 0.062 0.000 0.896 80 D CB 1.019 41.811 40.800 -0.014 0.000 1.028 80 D HN 0.606 nan 8.370 nan 0.000 0.509 81 L N 2.245 123.479 121.223 0.019 0.000 2.265 81 L HA -0.151 4.178 4.340 -0.018 0.000 0.215 81 L C 1.397 178.063 176.870 -0.340 0.000 1.117 81 L CA 0.620 55.403 54.840 -0.094 0.000 0.782 81 L CB -0.120 41.854 42.059 -0.142 0.000 0.914 81 L HN 0.280 nan 8.230 nan 0.000 0.441 82 D N 0.603 120.638 120.400 -0.608 0.000 2.116 82 D HA -0.170 4.459 4.640 -0.018 0.000 0.193 82 D C 1.534 177.399 176.300 -0.724 0.000 0.998 82 D CA 1.207 54.431 54.000 -1.294 0.000 0.836 82 D CB -0.112 40.174 40.800 -0.856 0.000 0.951 82 D HN 0.282 nan 8.370 nan 0.000 0.449 83 N N -0.409 118.099 118.700 -0.320 0.000 2.314 83 N HA 0.026 4.756 4.740 -0.018 0.000 0.200 83 N C 0.781 176.277 175.510 -0.023 0.000 1.135 83 N CA 0.100 53.074 53.050 -0.126 0.000 0.835 83 N CB 1.227 39.668 38.487 -0.076 0.000 0.989 83 N HN 0.130 nan 8.380 nan 0.000 0.478 84 V N -0.489 119.421 119.914 -0.007 0.000 3.359 84 V HA 0.285 4.394 4.120 -0.018 0.000 0.245 84 V C 0.628 176.798 176.094 0.127 0.000 1.247 84 V CA 0.463 62.802 62.300 0.064 0.000 1.145 84 V CB 0.655 32.518 31.823 0.066 0.000 0.906 84 V HN 0.042 nan 8.190 nan 0.000 0.464 85 L N 1.277 122.622 121.223 0.204 0.000 2.301 85 L HA 0.556 4.885 4.340 -0.018 0.000 0.264 85 L C -2.543 174.630 176.870 0.505 0.000 1.016 85 L CA -1.870 53.157 54.840 0.312 0.000 0.821 85 L CB 2.405 44.654 42.059 0.317 0.000 1.346 85 L HN -0.002 nan 8.230 nan 0.000 0.429 86 P HA 0.099 nan 4.420 nan 0.000 0.278 86 P C -0.361 176.934 177.300 -0.007 0.000 1.258 86 P CA -0.482 62.762 63.100 0.239 0.000 0.811 86 P CB 0.653 32.436 31.700 0.138 0.000 1.063 87 E N -0.112 119.811 120.200 -0.461 0.000 2.409 87 E HA -0.105 4.234 4.350 -0.018 0.000 0.198 87 E C -0.565 175.613 176.600 -0.702 0.000 1.024 87 E CA 0.581 56.300 56.400 -1.134 0.000 0.861 87 E CB -0.190 28.634 29.700 -1.460 0.000 0.788 87 E HN 0.392 nan 8.360 nan 0.000 0.521 88 W N 0.962 122.106 121.300 -0.260 0.000 2.600 88 W HA 0.409 5.069 4.660 -0.000 0.000 0.325 88 W C -0.272 176.195 176.519 -0.087 0.000 1.034 88 W CA -0.871 56.372 57.345 -0.170 0.000 1.226 88 W CB 1.858 31.193 29.460 -0.208 0.000 1.379 88 W HN -0.100 nan 8.180 nan 0.000 0.466 89 V N 0.350 120.367 119.914 0.172 0.000 3.119 89 V HA 0.726 4.835 4.120 -0.018 0.000 0.309 89 V C -0.806 175.335 176.094 0.078 0.000 1.304 89 V CA -1.536 60.822 62.300 0.097 0.000 1.057 89 V CB 2.174 34.026 31.823 0.048 0.000 1.150 89 V HN 0.506 nan 8.190 nan 0.000 0.474 90 R N -0.303 120.202 120.500 0.008 0.000 2.626 90 R HA 0.734 5.063 4.340 -0.018 0.000 0.274 90 R C -1.683 174.525 176.300 -0.153 0.000 1.031 90 R CA -0.336 55.742 56.100 -0.036 0.000 0.898 90 R CB 2.407 32.681 30.300 -0.043 0.000 1.222 90 R HN 1.112 nan 8.270 nan 0.000 0.455 91 V N -0.603 119.186 119.914 -0.208 0.000 2.628 91 V HA 1.039 5.148 4.120 -0.018 0.000 0.306 91 V C -0.223 175.654 176.094 -0.361 0.000 1.045 91 V CA -0.275 61.773 62.300 -0.419 0.000 0.905 91 V CB 1.717 33.293 31.823 -0.411 0.000 0.997 91 V HN 0.895 nan 8.190 nan 0.000 0.436 92 G N 2.801 110.983 108.800 -1.029 0.000 2.606 92 G HA2 0.654 4.603 3.960 -0.018 0.000 0.300 92 G HA3 0.654 4.603 3.960 -0.018 0.000 0.300 92 G C -1.836 172.328 174.900 -1.227 0.000 1.360 92 G CA -1.023 43.535 45.100 -0.903 0.000 0.783 92 G HN 0.903 nan 8.290 nan 0.000 0.484 93 L N 0.160 120.883 121.223 -0.834 0.000 2.333 93 L HA 0.835 5.164 4.340 -0.018 0.000 0.269 93 L C 0.001 176.775 176.870 -0.159 0.000 1.010 93 L CA -0.985 53.488 54.840 -0.612 0.000 0.818 93 L CB 2.260 43.802 42.059 -0.861 0.000 1.306 93 L HN 0.586 nan 8.230 nan 0.000 0.430 94 S N 0.780 116.427 115.700 -0.088 0.000 2.603 94 S HA 0.856 5.315 4.470 -0.018 0.000 0.274 94 S C -1.125 173.421 174.600 -0.091 0.000 1.168 94 S CA -0.190 57.982 58.200 -0.046 0.000 0.963 94 S CB 1.632 64.809 63.200 -0.038 0.000 1.078 94 S HN 0.815 nan 8.310 nan 0.000 0.477 95 A N 2.562 125.330 122.820 -0.086 0.000 2.443 95 A HA 1.046 5.355 4.320 -0.018 0.000 0.278 95 A C -0.248 177.307 177.584 -0.048 0.000 1.252 95 A CA -0.247 51.755 52.037 -0.058 0.000 0.816 95 A CB 1.309 20.281 19.000 -0.046 0.000 1.369 95 A HN 2.109 nan 8.150 nan 0.000 0.446 96 S N -1.674 114.013 115.700 -0.022 0.000 2.633 96 S HA 0.674 5.133 4.470 -0.018 0.000 0.271 96 S C -0.710 173.890 174.600 0.001 0.000 1.112 96 S CA 0.159 58.347 58.200 -0.021 0.000 0.828 96 S CB 0.738 63.919 63.200 -0.031 0.000 1.086 96 S HN 2.347 nan 8.310 nan 0.000 0.461 97 T N -1.455 113.093 114.554 -0.009 0.000 2.864 97 T HA 0.929 5.268 4.350 -0.018 0.000 0.299 97 T C 0.421 175.098 174.700 -0.039 0.000 1.166 97 T CA -0.163 61.934 62.100 -0.005 0.000 1.007 97 T CB 1.167 70.042 68.868 0.012 0.000 1.219 97 T HN 1.634 nan 8.240 nan 0.000 0.506 98 G N -0.061 108.697 108.800 -0.070 0.000 3.359 98 G HA2 0.458 4.407 3.960 -0.018 0.000 0.187 98 G HA3 0.458 4.407 3.960 -0.018 0.000 0.187 98 G C 0.433 175.240 174.900 -0.156 0.000 1.294 98 G CA -0.078 44.951 45.100 -0.119 0.000 0.769 98 G HN 0.760 nan 8.290 nan 0.000 0.733 99 L N -0.549 120.509 121.223 -0.276 0.000 2.093 99 L HA 0.332 4.661 4.340 -0.018 0.000 0.208 99 L C 0.184 176.846 176.870 -0.347 0.000 1.085 99 L CA 0.857 55.472 54.840 -0.376 0.000 0.755 99 L CB -0.558 41.152 42.059 -0.581 0.000 0.904 99 L HN 0.283 nan 8.230 nan 0.000 0.435 100 Y N 0.630 120.832 120.300 -0.163 0.000 2.496 100 Y HA 0.569 5.108 4.550 -0.018 0.000 0.331 100 Y C 0.330 176.201 175.900 -0.048 0.000 1.140 100 Y CA -1.491 56.556 58.100 -0.088 0.000 1.166 100 Y CB 0.977 39.385 38.460 -0.086 0.000 1.249 100 Y HN -0.023 nan 8.280 nan 0.000 0.479 101 K N 0.923 121.437 120.400 0.190 0.000 2.469 101 K HA 0.691 5.000 4.320 -0.018 0.000 0.268 101 K C -1.469 175.195 176.600 0.107 0.000 1.027 101 K CA -0.808 55.545 56.287 0.111 0.000 0.893 101 K CB 2.961 35.504 32.500 0.072 0.000 1.460 101 K HN 0.840 nan 8.250 nan 0.000 0.449 102 E N -0.637 119.617 120.200 0.089 0.000 2.416 102 E HA 0.238 4.577 4.350 -0.018 0.000 0.280 102 E C -1.256 175.394 176.600 0.083 0.000 1.055 102 E CA -0.863 55.592 56.400 0.092 0.000 0.825 102 E CB 1.185 30.952 29.700 0.111 0.000 1.312 102 E HN 0.665 nan 8.360 nan 0.000 0.452 103 T N -0.051 114.558 114.554 0.092 0.000 2.897 103 T HA 0.386 4.725 4.350 -0.018 0.000 0.294 103 T C -0.192 174.572 174.700 0.107 0.000 1.004 103 T CA -0.645 61.508 62.100 0.088 0.000 1.106 103 T CB 0.207 69.131 68.868 0.094 0.000 0.949 103 T HN 0.462 nan 8.240 nan 0.000 0.520 104 N N 1.646 120.395 118.700 0.082 0.000 2.886 104 N HA 0.271 5.001 4.740 -0.018 0.000 0.285 104 N C -0.806 174.753 175.510 0.082 0.000 1.706 104 N CA -0.489 52.610 53.050 0.083 0.000 0.904 104 N CB 0.916 39.422 38.487 0.032 0.000 1.224 104 N HN 0.650 nan 8.380 nan 0.000 0.488 105 T N 0.765 115.401 114.554 0.137 0.000 2.907 105 T HA 0.309 4.649 4.350 -0.018 0.000 0.298 105 T C 0.247 175.069 174.700 0.203 0.000 1.017 105 T CA -0.033 62.152 62.100 0.142 0.000 1.118 105 T CB 1.047 70.010 68.868 0.158 0.000 0.948 105 T HN 0.088 nan 8.240 nan 0.000 0.531 106 I N 3.897 124.569 120.570 0.170 0.000 2.448 106 I HA 0.220 4.379 4.170 -0.018 0.000 0.281 106 I C 0.756 177.105 176.117 0.387 0.000 1.027 106 I CA -0.433 61.022 61.300 0.258 0.000 1.111 106 I CB 1.486 39.543 38.000 0.096 0.000 1.236 106 I HN 0.642 nan 8.210 nan 0.000 0.452 107 L N 4.009 125.467 121.223 0.391 0.000 2.341 107 L HA 0.056 4.385 4.340 -0.018 0.000 0.214 107 L C 0.824 177.941 176.870 0.412 0.000 1.115 107 L CA 0.589 55.649 54.840 0.367 0.000 0.820 107 L CB -0.158 42.041 42.059 0.233 0.000 0.944 107 L HN 0.761 nan 8.230 nan 0.000 0.452 108 S N -2.531 113.463 115.700 0.490 0.000 2.587 108 S HA 0.521 4.980 4.470 -0.018 0.000 0.269 108 S C -2.188 172.824 174.600 0.686 0.000 1.154 108 S CA -0.808 57.668 58.200 0.459 0.000 0.824 108 S CB 2.161 65.520 63.200 0.265 0.000 1.118 108 S HN 0.142 nan 8.310 nan 0.000 0.462 109 W N 1.567 123.133 121.300 0.442 0.000 3.707 109 W HA 0.698 5.345 4.660 -0.021 0.000 0.294 109 W C -1.539 175.168 176.519 0.314 0.000 1.248 109 W CA -0.057 57.581 57.345 0.488 0.000 1.217 109 W CB 1.312 31.166 29.460 0.656 0.000 1.306 109 W HN 1.403 nan 8.180 nan 0.000 0.532 110 S N 5.575 121.423 115.700 0.245 0.000 2.588 110 S HA 0.902 5.361 4.470 -0.018 0.000 0.275 110 S C -2.079 172.269 174.600 -0.420 0.000 1.130 110 S CA -0.455 57.565 58.200 -0.300 0.000 0.855 110 S CB 1.764 64.903 63.200 -0.102 0.000 1.116 110 S HN 0.833 nan 8.310 nan 0.000 0.472 111 F N 1.324 120.612 119.950 -1.102 0.000 2.635 111 F HA 0.628 5.146 4.527 -0.015 0.000 0.314 111 F C -1.313 174.122 175.800 -0.608 0.000 1.119 111 F CA 0.033 57.551 58.000 -0.802 0.000 1.000 111 F CB 1.883 40.264 39.000 -1.030 0.000 1.278 111 F HN 0.689 nan 8.300 nan 0.000 0.446 112 T N 3.366 117.312 114.554 -1.014 0.000 2.886 112 T HA 0.630 4.969 4.350 -0.018 0.000 0.292 112 T C -1.255 173.040 174.700 -0.675 0.000 1.012 112 T CA -0.836 60.929 62.100 -0.557 0.000 0.982 112 T CB 1.593 70.349 68.868 -0.187 0.000 1.018 112 T HN 0.696 nan 8.240 nan 0.000 0.451 113 S N 2.838 118.367 115.700 -0.285 0.000 2.575 113 S HA 0.731 5.190 4.470 -0.018 0.000 0.278 113 S C -1.430 173.183 174.600 0.023 0.000 1.139 113 S CA -0.916 57.253 58.200 -0.052 0.000 0.954 113 S CB 1.207 64.519 63.200 0.187 0.000 1.054 113 S HN 0.610 nan 8.310 nan 0.000 0.483 114 K N 2.591 123.010 120.400 0.031 0.000 2.385 114 K HA 0.645 4.954 4.320 -0.018 0.000 0.248 114 K C -1.393 175.216 176.600 0.016 0.000 0.955 114 K CA -0.839 55.457 56.287 0.014 0.000 0.816 114 K CB 2.158 34.651 32.500 -0.013 0.000 1.250 114 K HN 0.590 nan 8.250 nan 0.000 0.434 115 L N 2.722 123.939 121.223 -0.009 0.000 2.471 115 L HA 0.345 4.674 4.340 -0.018 0.000 0.263 115 L C -1.137 175.719 176.870 -0.024 0.000 0.985 115 L CA -0.766 54.054 54.840 -0.034 0.000 0.868 115 L CB 1.592 43.585 42.059 -0.110 0.000 1.203 115 L HN 0.432 nan 8.230 nan 0.000 0.429 116 K N 1.996 122.383 120.400 -0.021 0.000 2.231 116 K HA 0.251 4.560 4.320 -0.018 0.000 0.275 116 K C 0.206 176.800 176.600 -0.011 0.000 1.105 116 K CA 0.046 56.319 56.287 -0.022 0.000 0.931 116 K CB 1.228 33.697 32.500 -0.051 0.000 1.296 116 K HN 0.322 nan 8.250 nan 0.000 0.446 117 S N 1.582 117.297 115.700 0.026 0.000 2.576 117 S HA -0.015 4.444 4.470 -0.018 0.000 0.272 117 S C 1.121 175.817 174.600 0.160 0.000 1.352 117 S CA -0.324 57.915 58.200 0.065 0.000 1.021 117 S CB 0.479 63.719 63.200 0.066 0.000 0.887 117 S HN 0.679 nan 8.310 nan 0.000 0.542 118 N N 1.432 120.230 118.700 0.163 0.000 2.245 118 N HA -0.052 4.677 4.740 -0.018 0.000 0.185 118 N C 2.061 177.695 175.510 0.206 0.000 1.036 118 N CA 1.592 54.788 53.050 0.243 0.000 0.857 118 N CB -0.799 37.766 38.487 0.130 0.000 1.015 118 N HN 0.546 nan 8.380 nan 0.000 0.436 119 S N -1.110 114.652 115.700 0.104 0.000 2.407 119 S HA -0.158 4.301 4.470 -0.018 0.000 0.235 119 S C 1.644 176.242 174.600 -0.004 0.000 1.036 119 S CA 2.820 61.045 58.200 0.041 0.000 1.013 119 S CB -0.559 62.669 63.200 0.047 0.000 0.820 119 S HN 0.695 nan 8.310 nan 0.000 0.476 120 T N -4.402 110.175 114.554 0.040 0.000 3.010 120 T HA 0.281 4.620 4.350 -0.018 0.000 0.253 120 T C 0.496 175.236 174.700 0.066 0.000 0.939 120 T CA 0.553 62.656 62.100 0.004 0.000 0.910 120 T CB -0.463 68.424 68.868 0.031 0.000 1.226 120 T HN 0.647 nan 8.240 nan 0.000 0.508 121 H N 1.413 120.487 119.070 0.007 0.000 2.969 121 H HA -0.086 4.459 4.556 -0.019 0.000 0.269 121 H C -0.956 174.373 175.328 0.001 0.000 1.230 121 H CA 0.498 56.548 56.048 0.002 0.000 1.123 121 H CB -1.300 28.462 29.762 0.001 0.000 1.289 121 H HN 0.507 nan 8.280 nan 0.000 0.364 122 E N 1.479 121.746 120.200 0.113 0.000 2.165 122 E HA 0.196 4.535 4.350 -0.018 0.000 0.266 122 E C 0.150 176.775 176.600 0.043 0.000 0.889 122 E CA -0.337 56.101 56.400 0.063 0.000 0.756 122 E CB 2.348 32.078 29.700 0.051 0.000 1.131 122 E HN 0.115 nan 8.360 nan 0.000 0.411 123 T N 2.508 117.077 114.554 0.026 0.000 2.900 123 T HA 0.137 4.476 4.350 -0.018 0.000 0.307 123 T C -0.216 174.496 174.700 0.022 0.000 1.065 123 T CA -0.106 62.002 62.100 0.013 0.000 1.105 123 T CB 0.226 69.094 68.868 0.000 0.000 0.979 123 T HN 0.244 nan 8.240 nan 0.000 0.544 124 N N 1.086 119.797 118.700 0.018 0.000 2.284 124 N HA 0.770 5.500 4.740 -0.018 0.000 0.300 124 N C -1.292 174.241 175.510 0.039 0.000 1.047 124 N CA -0.399 52.674 53.050 0.037 0.000 0.821 124 N CB 1.960 40.468 38.487 0.035 0.000 1.337 124 N HN 0.882 nan 8.380 nan 0.000 0.482 125 A N 0.920 123.778 122.820 0.063 0.000 2.612 125 A HA 0.738 5.047 4.320 -0.018 0.000 0.293 125 A C -2.053 175.593 177.584 0.105 0.000 1.075 125 A CA -0.503 51.575 52.037 0.067 0.000 0.680 125 A CB 1.099 20.119 19.000 0.034 0.000 1.279 125 A HN 0.551 nan 8.150 nan 0.000 0.411 126 L N 0.826 122.122 121.223 0.122 0.000 2.408 126 L HA 0.897 5.226 4.340 -0.018 0.000 0.268 126 L C -1.095 175.846 176.870 0.119 0.000 0.986 126 L CA -0.111 54.824 54.840 0.158 0.000 0.820 126 L CB 2.121 44.326 42.059 0.243 0.000 1.303 126 L HN 1.010 nan 8.230 nan 0.000 0.411 127 H N 4.042 123.100 119.070 -0.020 0.000 2.947 127 H HA 0.680 5.226 4.556 -0.017 0.000 0.354 127 H C -1.922 173.302 175.328 -0.173 0.000 1.085 127 H CA -0.612 55.343 56.048 -0.155 0.000 1.253 127 H CB 1.363 31.033 29.762 -0.153 0.000 1.757 127 H HN 0.578 nan 8.280 nan 0.000 0.523 128 F N 3.676 122.997 119.950 -1.048 0.000 2.578 128 F HA 0.593 5.112 4.527 -0.012 0.000 0.311 128 F C -1.718 173.413 175.800 -1.116 0.000 1.094 128 F CA -1.311 56.068 58.000 -1.036 0.000 0.923 128 F CB 1.723 40.015 39.000 -1.180 0.000 1.230 128 F HN 0.584 nan 8.300 nan 0.000 0.450 129 M N 4.673 123.812 119.600 -0.770 0.000 2.213 129 M HA 0.601 5.071 4.480 -0.018 0.000 0.286 129 M C -2.505 173.491 176.300 -0.506 0.000 1.008 129 M CA -0.370 54.606 55.300 -0.541 0.000 0.937 129 M CB 1.555 34.015 32.600 -0.233 0.000 1.600 129 M HN 0.675 nan 8.290 nan 0.000 0.450 130 F N 4.137 124.079 119.950 -0.014 0.000 2.375 130 F HA 0.446 4.961 4.527 -0.021 0.000 0.361 130 F C 0.780 176.456 175.800 -0.206 0.000 1.117 130 F CA -0.576 57.341 58.000 -0.138 0.000 1.037 130 F CB 1.017 39.911 39.000 -0.177 0.000 1.192 130 F HN 0.647 nan 8.300 nan 0.000 0.452 131 N N 1.301 119.972 118.700 -0.047 0.000 2.227 131 N HA 0.066 4.795 4.740 -0.018 0.000 0.196 131 N C -0.184 175.262 175.510 -0.108 0.000 1.142 131 N CA 0.378 53.404 53.050 -0.041 0.000 0.887 131 N CB 0.780 39.270 38.487 0.005 0.000 1.022 131 N HN 0.572 nan 8.380 nan 0.000 0.500 132 Q N -0.103 119.576 119.800 -0.200 0.000 2.315 132 Q HA 0.332 4.662 4.340 -0.018 0.000 0.273 132 Q C -1.681 174.140 176.000 -0.299 0.000 1.053 132 Q CA -0.497 55.210 55.803 -0.161 0.000 0.817 132 Q CB 2.063 30.790 28.738 -0.018 0.000 1.326 132 Q HN -0.055 nan 8.270 nan 0.000 0.423 133 F N 0.682 120.697 119.950 0.108 0.000 2.375 133 F HA 0.320 4.835 4.527 -0.020 0.000 0.361 133 F C 0.737 176.560 175.800 0.037 0.000 1.117 133 F CA -0.349 57.679 58.000 0.047 0.000 1.037 133 F CB 1.860 40.869 39.000 0.015 0.000 1.192 133 F HN 0.250 nan 8.300 nan 0.000 0.452 134 S N 2.887 118.693 115.700 0.177 0.000 2.585 134 S HA 0.054 4.513 4.470 -0.018 0.000 0.273 134 S C 1.480 176.139 174.600 0.098 0.000 1.339 134 S CA -0.724 57.544 58.200 0.112 0.000 1.028 134 S CB 0.679 63.929 63.200 0.084 0.000 0.906 134 S HN 0.688 nan 8.310 nan 0.000 0.528 135 K N 1.589 122.030 120.400 0.068 0.000 2.442 135 K HA -0.078 4.231 4.320 -0.018 0.000 0.198 135 K C -0.208 176.409 176.600 0.029 0.000 1.044 135 K CA 1.349 57.664 56.287 0.046 0.000 0.948 135 K CB -0.161 32.361 32.500 0.036 0.000 0.762 135 K HN 0.457 nan 8.250 nan 0.000 0.472 136 D N 1.283 121.701 120.400 0.030 0.000 2.613 136 D HA 0.046 4.675 4.640 -0.018 0.000 0.312 136 D C -1.034 175.274 176.300 0.013 0.000 1.202 136 D CA -0.368 53.640 54.000 0.012 0.000 0.825 136 D CB 0.392 41.195 40.800 0.005 0.000 1.113 136 D HN -0.023 nan 8.370 nan 0.000 0.502 137 Q N 1.879 121.690 119.800 0.018 0.000 2.613 137 Q HA 0.089 4.418 4.340 -0.018 0.000 0.228 137 Q C 0.902 176.889 176.000 -0.022 0.000 1.318 137 Q CA 0.357 56.169 55.803 0.016 0.000 0.907 137 Q CB 0.266 29.015 28.738 0.018 0.000 1.593 137 Q HN 0.213 nan 8.270 nan 0.000 0.559 138 K N 1.269 121.648 120.400 -0.035 0.000 2.442 138 K HA -0.126 4.184 4.320 -0.018 0.000 0.198 138 K C 0.191 176.685 176.600 -0.178 0.000 1.044 138 K CA 1.201 57.428 56.287 -0.100 0.000 0.948 138 K CB 0.358 32.785 32.500 -0.121 0.000 0.762 138 K HN 0.610 nan 8.250 nan 0.000 0.472 139 D N -0.212 120.129 120.400 -0.098 0.000 2.363 139 D HA 0.021 4.650 4.640 -0.018 0.000 0.214 139 D C 0.304 176.549 176.300 -0.091 0.000 1.093 139 D CA 0.007 53.925 54.000 -0.136 0.000 0.837 139 D CB 0.047 40.855 40.800 0.014 0.000 0.948 139 D HN 0.027 nan 8.370 nan 0.000 0.507 140 L N 0.580 121.783 121.223 -0.034 0.000 2.334 140 L HA 0.474 4.803 4.340 -0.018 0.000 0.276 140 L C -0.154 176.735 176.870 0.031 0.000 1.014 140 L CA -1.051 53.780 54.840 -0.015 0.000 0.815 140 L CB 2.569 44.590 42.059 -0.064 0.000 1.268 140 L HN -0.210 nan 8.230 nan 0.000 0.428 141 I N 4.251 124.832 120.570 0.018 0.000 2.306 141 I HA 0.252 4.411 4.170 -0.018 0.000 0.288 141 I C -0.282 175.823 176.117 -0.020 0.000 1.036 141 I CA -0.327 60.975 61.300 0.003 0.000 1.221 141 I CB 0.844 38.799 38.000 -0.075 0.000 1.385 141 I HN 0.326 nan 8.210 nan 0.000 0.472 142 L N 7.225 128.433 121.223 -0.025 0.000 2.319 142 L HA 0.354 4.683 4.340 -0.018 0.000 0.280 142 L C 0.002 176.847 176.870 -0.041 0.000 1.099 142 L CA -0.227 54.587 54.840 -0.043 0.000 0.828 142 L CB 0.507 42.535 42.059 -0.052 0.000 1.150 142 L HN 0.575 nan 8.230 nan 0.000 0.442 143 Q N 1.752 121.524 119.800 -0.046 0.000 2.377 143 Q HA 0.614 4.943 4.340 -0.018 0.000 0.271 143 Q C 0.436 176.402 176.000 -0.056 0.000 1.077 143 Q CA -0.232 55.541 55.803 -0.049 0.000 0.820 143 Q CB 2.530 31.239 28.738 -0.048 0.000 1.347 143 Q HN 0.823 nan 8.270 nan 0.000 0.444 144 G N 2.036 110.802 108.800 -0.056 0.000 2.547 144 G HA2 -0.301 3.648 3.960 -0.018 0.000 0.271 144 G HA3 -0.301 3.648 3.960 -0.018 0.000 0.271 144 G C -0.106 174.765 174.900 -0.049 0.000 1.209 144 G CA 0.265 45.331 45.100 -0.056 0.000 0.959 144 G HN 0.748 nan 8.290 nan 0.000 0.563 145 D N 1.715 122.086 120.400 -0.049 0.000 2.349 145 D HA 0.389 5.018 4.640 -0.018 0.000 0.224 145 D C 1.513 177.784 176.300 -0.047 0.000 1.029 145 D CA 0.940 54.915 54.000 -0.042 0.000 0.879 145 D CB -0.319 40.459 40.800 -0.036 0.000 0.906 145 D HN 0.923 nan 8.370 nan 0.000 0.528 146 A N 1.310 124.094 122.820 -0.060 0.000 2.548 146 A HA 0.348 4.657 4.320 -0.018 0.000 0.247 146 A C 0.749 178.288 177.584 -0.074 0.000 1.067 146 A CA 0.142 52.132 52.037 -0.077 0.000 0.757 146 A CB -0.138 18.804 19.000 -0.097 0.000 0.996 146 A HN 0.152 nan 8.150 nan 0.000 0.504 147 T N 0.270 114.777 114.554 -0.078 0.000 2.876 147 T HA 0.740 5.079 4.350 -0.018 0.000 0.289 147 T C -0.026 174.621 174.700 -0.088 0.000 1.014 147 T CA -0.086 61.975 62.100 -0.065 0.000 0.986 147 T CB 1.470 70.317 68.868 -0.035 0.000 1.021 147 T HN 0.938 nan 8.240 nan 0.000 0.458 148 T N -1.452 113.061 114.554 -0.069 0.000 2.922 148 T HA 0.725 5.064 4.350 -0.018 0.000 0.281 148 T C 1.408 176.121 174.700 0.023 0.000 1.005 148 T CA -0.106 61.963 62.100 -0.052 0.000 0.982 148 T CB 0.851 69.699 68.868 -0.034 0.000 1.158 148 T HN 1.915 nan 8.240 nan 0.000 0.566 149 G N 0.234 109.088 108.800 0.089 0.000 2.347 149 G HA2 -0.282 3.667 3.960 -0.018 0.000 0.247 149 G HA3 -0.282 3.667 3.960 -0.018 0.000 0.247 149 G C 0.404 175.353 174.900 0.081 0.000 1.037 149 G CA 0.276 45.431 45.100 0.092 0.000 0.622 149 G HN 1.083 nan 8.290 nan 0.000 0.521 150 T N 2.279 116.872 114.554 0.064 0.000 2.771 150 T HA 0.431 4.770 4.350 -0.018 0.000 0.277 150 T C 0.785 175.534 174.700 0.082 0.000 0.919 150 T CA 0.896 63.032 62.100 0.059 0.000 1.163 150 T CB 0.370 69.263 68.868 0.042 0.000 0.876 150 T HN 0.433 nan 8.240 nan 0.000 0.545 151 D N 2.484 122.932 120.400 0.079 0.000 2.946 151 D HA -0.207 4.422 4.640 -0.018 0.000 0.202 151 D C 1.235 177.602 176.300 0.111 0.000 1.068 151 D CA 1.964 56.017 54.000 0.087 0.000 1.011 151 D CB -1.310 39.541 40.800 0.086 0.000 1.105 151 D HN 1.026 nan 8.370 nan 0.000 0.425 152 G N -0.725 108.158 108.800 0.138 0.000 2.176 152 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.232 152 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.232 152 G C 0.064 175.150 174.900 0.310 0.000 0.986 152 G CA 0.239 45.446 45.100 0.178 0.000 0.643 152 G HN 0.389 nan 8.290 nan 0.000 0.522 153 N N -0.162 118.704 118.700 0.277 0.000 2.472 153 N HA 0.660 5.389 4.740 -0.018 0.000 0.289 153 N C -0.546 175.050 175.510 0.144 0.000 1.156 153 N CA -0.659 52.586 53.050 0.324 0.000 0.940 153 N CB 1.799 40.407 38.487 0.202 0.000 1.200 153 N HN 0.279 nan 8.380 nan 0.000 0.511 154 L N 1.098 122.279 121.223 -0.071 0.000 2.272 154 L HA 0.332 4.661 4.340 -0.018 0.000 0.289 154 L C -0.432 176.341 176.870 -0.161 0.000 1.032 154 L CA -0.148 54.453 54.840 -0.399 0.000 0.810 154 L CB 0.391 41.878 42.059 -0.952 0.000 1.205 154 L HN 0.332 nan 8.230 nan 0.000 0.422 155 E N 6.319 126.447 120.200 -0.119 0.000 2.070 155 E HA 0.169 4.508 4.350 -0.018 0.000 0.261 155 E C 0.833 177.385 176.600 -0.080 0.000 0.926 155 E CA -0.155 56.211 56.400 -0.058 0.000 0.760 155 E CB 1.345 31.032 29.700 -0.023 0.000 1.133 155 E HN 0.761 nan 8.360 nan 0.000 0.420 156 L N 1.398 122.571 121.223 -0.083 0.000 2.201 156 L HA -0.093 4.236 4.340 -0.018 0.000 0.212 156 L C 1.337 178.171 176.870 -0.060 0.000 1.105 156 L CA 1.142 55.928 54.840 -0.091 0.000 0.775 156 L CB -0.167 41.829 42.059 -0.105 0.000 0.913 156 L HN 0.362 nan 8.230 nan 0.000 0.440 157 T N -3.357 111.177 114.554 -0.034 0.000 2.908 157 T HA 0.336 4.675 4.350 -0.018 0.000 0.290 157 T C -0.091 174.602 174.700 -0.013 0.000 1.034 157 T CA -0.925 61.161 62.100 -0.023 0.000 1.010 157 T CB 2.063 70.925 68.868 -0.010 0.000 1.068 157 T HN -0.013 nan 8.240 nan 0.000 0.481 158 R N 1.103 121.595 120.500 -0.013 0.000 2.494 158 R HA 0.301 4.630 4.340 -0.018 0.000 0.291 158 R C -1.193 175.110 176.300 0.005 0.000 0.953 158 R CA 0.257 56.353 56.100 -0.007 0.000 1.098 158 R CB -0.236 30.058 30.300 -0.009 0.000 0.911 158 R HN 0.563 nan 8.270 nan 0.000 0.407 159 V N 4.616 124.535 119.914 0.008 0.000 2.623 159 V HA 0.127 4.236 4.120 -0.018 0.000 0.304 159 V C -0.103 176.001 176.094 0.016 0.000 1.054 159 V CA -0.711 61.600 62.300 0.018 0.000 0.882 159 V CB 2.019 33.857 31.823 0.025 0.000 1.002 159 V HN 1.032 nan 8.190 nan 0.000 0.424 160 S N 3.556 119.267 115.700 0.018 0.000 2.580 160 S HA 0.118 4.577 4.470 -0.018 0.000 0.266 160 S C 1.291 175.903 174.600 0.019 0.000 1.354 160 S CA 0.333 58.542 58.200 0.016 0.000 1.008 160 S CB 1.087 64.297 63.200 0.017 0.000 0.898 160 S HN 0.689 nan 8.310 nan 0.000 0.555 161 S N 1.368 117.078 115.700 0.017 0.000 2.423 161 S HA -0.130 4.329 4.470 -0.018 0.000 0.231 161 S C 1.824 176.437 174.600 0.021 0.000 1.014 161 S CA 1.309 59.520 58.200 0.019 0.000 0.965 161 S CB -0.861 62.349 63.200 0.016 0.000 0.785 161 S HN 0.901 nan 8.310 nan 0.000 0.495 162 N N 1.183 119.896 118.700 0.021 0.000 2.120 162 N HA -0.065 4.664 4.740 -0.018 0.000 0.188 162 N C 1.198 176.723 175.510 0.026 0.000 1.024 162 N CA 2.030 55.093 53.050 0.022 0.000 0.852 162 N CB -0.339 38.161 38.487 0.021 0.000 1.003 162 N HN 0.409 nan 8.380 nan 0.000 0.424 163 G N -1.828 106.989 108.800 0.029 0.000 2.227 163 G HA2 -0.184 3.765 3.960 -0.018 0.000 0.168 163 G HA3 -0.184 3.765 3.960 -0.018 0.000 0.168 163 G C -0.144 174.777 174.900 0.037 0.000 1.006 163 G CA 0.205 45.326 45.100 0.034 0.000 0.684 163 G HN 0.521 nan 8.290 nan 0.000 0.489 164 S N 2.965 118.685 115.700 0.032 0.000 2.528 164 S HA 0.568 5.027 4.470 -0.018 0.000 0.277 164 S C -1.645 172.975 174.600 0.035 0.000 1.297 164 S CA -0.791 57.430 58.200 0.034 0.000 1.052 164 S CB 1.098 64.316 63.200 0.030 0.000 0.917 164 S HN 0.321 nan 8.310 nan 0.000 0.492 165 P HA 0.166 nan 4.420 nan 0.000 0.274 165 P C -1.073 176.248 177.300 0.035 0.000 1.231 165 P CA -0.377 62.748 63.100 0.041 0.000 0.790 165 P CB 0.558 32.290 31.700 0.054 0.000 0.951 166 Q N 0.467 120.282 119.800 0.026 0.000 2.345 166 Q HA 0.486 4.815 4.340 -0.018 0.000 0.268 166 Q C 0.475 176.482 176.000 0.011 0.000 1.054 166 Q CA -0.649 55.164 55.803 0.017 0.000 0.835 166 Q CB 2.556 31.299 28.738 0.007 0.000 1.339 166 Q HN 0.561 nan 8.270 nan 0.000 0.447 167 G N 0.224 109.027 108.800 0.004 0.000 2.599 167 G HA2 0.245 4.194 3.960 -0.018 0.000 0.264 167 G HA3 0.245 4.194 3.960 -0.018 0.000 0.264 167 G C -0.320 174.564 174.900 -0.026 0.000 1.200 167 G CA -0.290 44.803 45.100 -0.013 0.000 0.896 167 G HN 0.631 nan 8.290 nan 0.000 0.536 168 S N -1.203 114.472 115.700 -0.042 0.000 3.310 168 S HA -0.131 4.328 4.470 -0.018 0.000 0.381 168 S C 0.247 174.826 174.600 -0.036 0.000 0.908 168 S CA 0.982 59.155 58.200 -0.045 0.000 1.333 168 S CB -1.150 62.020 63.200 -0.049 0.000 0.931 168 S HN 0.983 nan 8.310 nan 0.000 0.570 169 S N 0.639 116.320 115.700 -0.032 0.000 2.548 169 S HA 0.805 5.265 4.470 -0.018 0.000 0.286 169 S C -0.592 173.985 174.600 -0.038 0.000 1.098 169 S CA -0.546 57.635 58.200 -0.031 0.000 0.930 169 S CB 1.605 64.792 63.200 -0.020 0.000 1.070 169 S HN 0.435 nan 8.310 nan 0.000 0.480 170 V N 2.285 122.171 119.914 -0.047 0.000 2.733 170 V HA 0.880 4.989 4.120 -0.018 0.000 0.306 170 V C 0.259 176.314 176.094 -0.064 0.000 1.084 170 V CA -0.363 61.901 62.300 -0.060 0.000 0.905 170 V CB 1.767 33.546 31.823 -0.072 0.000 1.010 170 V HN 1.033 nan 8.190 nan 0.000 0.424 171 G N 3.527 112.283 108.800 -0.073 0.000 2.718 171 G HA2 0.838 4.787 3.960 -0.018 0.000 0.295 171 G HA3 0.838 4.787 3.960 -0.018 0.000 0.295 171 G C -1.525 173.328 174.900 -0.079 0.000 1.421 171 G CA -0.759 44.297 45.100 -0.074 0.000 0.902 171 G HN 0.599 nan 8.290 nan 0.000 0.501 172 R N -0.852 119.609 120.500 -0.066 0.000 2.764 172 R HA 0.821 5.150 4.340 -0.018 0.000 0.270 172 R C -1.255 175.015 176.300 -0.050 0.000 1.014 172 R CA -0.824 55.261 56.100 -0.026 0.000 0.904 172 R CB 2.622 32.941 30.300 0.031 0.000 1.236 172 R HN 0.998 nan 8.270 nan 0.000 0.466 173 A N 1.843 124.629 122.820 -0.057 0.000 2.509 173 A HA 0.548 4.857 4.320 -0.018 0.000 0.282 173 A C -1.739 175.839 177.584 -0.011 0.000 1.054 173 A CA -0.547 51.456 52.037 -0.056 0.000 0.820 173 A CB 0.716 19.645 19.000 -0.118 0.000 1.333 173 A HN 0.335 nan 8.150 nan 0.000 0.409 174 L N 2.109 123.353 121.223 0.035 0.000 2.334 174 L HA 0.663 4.992 4.340 -0.018 0.000 0.273 174 L C 0.037 176.971 176.870 0.105 0.000 1.013 174 L CA -0.480 54.387 54.840 0.045 0.000 0.816 174 L CB 1.105 43.141 42.059 -0.039 0.000 1.278 174 L HN 0.692 nan 8.230 nan 0.000 0.431 175 F N 0.564 120.501 119.950 -0.022 0.000 2.496 175 F HA 0.041 4.564 4.527 -0.005 0.000 0.344 175 F C 1.034 176.767 175.800 -0.113 0.000 1.155 175 F CA 0.071 57.931 58.000 -0.234 0.000 1.302 175 F CB 0.464 39.079 39.000 -0.642 0.000 1.159 175 F HN 0.475 nan 8.300 nan 0.000 0.595 176 Y N 3.367 122.944 120.300 -1.206 0.000 2.200 176 Y HA 0.105 4.627 4.550 -0.048 0.000 0.290 176 Y C 1.245 176.806 175.900 -0.566 0.000 1.137 176 Y CA 1.376 59.022 58.100 -0.757 0.000 1.163 176 Y CB -0.521 37.545 38.460 -0.657 0.000 0.988 176 Y HN 0.577 nan 8.280 nan 0.000 0.518 177 A N 1.081 123.553 122.820 -0.579 0.000 2.363 177 A HA 0.370 4.679 4.320 -0.018 0.000 0.270 177 A C -2.508 175.137 177.584 0.102 0.000 1.121 177 A CA -1.454 50.553 52.037 -0.049 0.000 0.800 177 A CB -0.334 18.807 19.000 0.235 0.000 1.052 177 A HN 0.124 nan 8.150 nan 0.000 0.493 178 P HA 0.271 nan 4.420 nan 0.000 0.271 178 P C -0.737 176.812 177.300 0.414 0.000 1.220 178 P CA -0.039 63.164 63.100 0.172 0.000 0.768 178 P CB 0.872 32.604 31.700 0.054 0.000 0.848 179 V N 3.460 123.583 119.914 0.349 0.000 2.481 179 V HA 0.146 4.255 4.120 -0.018 0.000 0.286 179 V C 0.561 176.736 176.094 0.135 0.000 1.042 179 V CA -0.425 62.061 62.300 0.310 0.000 0.928 179 V CB 0.749 32.704 31.823 0.219 0.000 0.986 179 V HN 0.588 nan 8.190 nan 0.000 0.462 180 H N 3.595 122.469 119.070 -0.327 0.000 3.045 180 H HA 0.206 4.753 4.556 -0.015 0.000 0.254 180 H C 1.113 176.177 175.328 -0.440 0.000 1.747 180 H CA -0.518 54.920 56.048 -1.017 0.000 1.444 180 H CB 0.472 29.460 29.762 -1.290 0.000 1.778 180 H HN 0.676 nan 8.280 nan 0.000 0.544 181 I N 4.652 125.146 120.570 -0.126 0.000 2.567 181 I HA -0.137 4.022 4.170 -0.018 0.000 0.257 181 I C 0.047 176.264 176.117 0.167 0.000 1.184 181 I CA 0.795 62.130 61.300 0.058 0.000 1.451 181 I CB -0.073 38.000 38.000 0.120 0.000 1.089 181 I HN 0.565 nan 8.210 nan 0.000 0.441 182 W N -0.662 120.614 121.300 -0.040 0.000 3.173 182 W HA 0.488 5.140 4.660 -0.013 0.000 0.313 182 W C -1.381 175.068 176.519 -0.118 0.000 1.228 182 W CA -0.868 56.447 57.345 -0.049 0.000 1.185 182 W CB 0.295 29.784 29.460 0.048 0.000 1.390 182 W HN -0.112 nan 8.180 nan 0.000 0.568 183 E N 0.658 120.999 120.200 0.235 0.000 2.366 183 E HA 0.358 4.698 4.350 -0.018 0.000 0.278 183 E C -0.173 176.643 176.600 0.360 0.000 0.923 183 E CA -0.467 56.005 56.400 0.120 0.000 0.761 183 E CB 2.678 32.273 29.700 -0.175 0.000 1.231 183 E HN 0.333 nan 8.360 nan 0.000 0.443 184 S N 0.906 116.827 115.700 0.369 0.000 2.359 184 S HA -0.133 4.327 4.470 -0.018 0.000 0.224 184 S C 1.417 176.111 174.600 0.157 0.000 1.035 184 S CA 1.742 60.108 58.200 0.275 0.000 1.018 184 S CB -0.096 63.247 63.200 0.237 0.000 0.876 184 S HN 0.519 nan 8.310 nan 0.000 0.448 185 S N 1.297 117.070 115.700 0.121 0.000 2.603 185 S HA 0.269 4.728 4.470 -0.018 0.000 0.229 185 S C 0.633 175.276 174.600 0.071 0.000 0.972 185 S CA 0.145 58.398 58.200 0.087 0.000 0.935 185 S CB -0.227 63.019 63.200 0.077 0.000 0.769 185 S HN 0.553 nan 8.310 nan 0.000 0.536 186 A N 1.114 123.977 122.820 0.071 0.000 2.451 186 A HA 0.382 4.691 4.320 -0.018 0.000 0.266 186 A C 1.321 178.924 177.584 0.032 0.000 1.119 186 A CA -0.349 51.714 52.037 0.043 0.000 0.786 186 A CB 0.206 19.234 19.000 0.047 0.000 1.061 186 A HN 0.158 nan 8.150 nan 0.000 0.503 187 V N 3.026 122.940 119.914 0.001 0.000 2.358 187 V HA -0.074 4.035 4.120 -0.018 0.000 0.246 187 V C 0.593 176.662 176.094 -0.040 0.000 1.047 187 V CA 1.691 63.968 62.300 -0.039 0.000 1.035 187 V CB -0.362 31.387 31.823 -0.124 0.000 0.658 187 V HN 0.641 nan 8.190 nan 0.000 0.452 188 V N -0.784 119.110 119.914 -0.034 0.000 2.711 188 V HA 0.798 4.907 4.120 -0.018 0.000 0.304 188 V C -0.550 175.544 176.094 0.000 0.000 1.097 188 V CA -0.398 61.883 62.300 -0.031 0.000 0.906 188 V CB 1.438 33.224 31.823 -0.061 0.000 1.015 188 V HN 0.237 nan 8.190 nan 0.000 0.427 189 A N 3.459 126.302 122.820 0.038 0.000 2.350 189 A HA 1.049 5.358 4.320 -0.018 0.000 0.324 189 A C -0.156 177.490 177.584 0.103 0.000 1.118 189 A CA -0.204 51.897 52.037 0.106 0.000 0.783 189 A CB 1.811 20.942 19.000 0.217 0.000 1.236 189 A HN 1.529 nan 8.150 nan 0.000 0.457 190 S N 0.194 115.970 115.700 0.127 0.000 2.547 190 S HA 0.830 5.289 4.470 -0.018 0.000 0.270 190 S C -0.901 173.788 174.600 0.148 0.000 1.150 190 S CA -0.659 57.582 58.200 0.068 0.000 0.850 190 S CB 1.045 64.209 63.200 -0.060 0.000 1.118 190 S HN 1.899 nan 8.310 nan 0.000 0.461 191 F N -0.845 119.132 119.950 0.045 0.000 2.631 191 F HA 0.900 5.417 4.527 -0.015 0.000 0.308 191 F C -0.995 174.707 175.800 -0.164 0.000 1.097 191 F CA -0.774 57.155 58.000 -0.118 0.000 0.952 191 F CB 1.510 40.522 39.000 0.020 0.000 1.307 191 F HN 0.894 nan 8.300 nan 0.000 0.450 192 E N 1.848 121.956 120.200 -0.154 0.000 2.308 192 E HA 0.788 5.128 4.350 -0.018 0.000 0.275 192 E C -1.960 174.491 176.600 -0.248 0.000 0.890 192 E CA -1.147 55.100 56.400 -0.255 0.000 0.754 192 E CB 2.252 31.804 29.700 -0.247 0.000 1.207 192 E HN 1.186 nan 8.360 nan 0.000 0.426 193 A N 2.572 125.252 122.820 -0.234 0.000 2.486 193 A HA 0.747 5.056 4.320 -0.018 0.000 0.300 193 A C -1.073 176.437 177.584 -0.123 0.000 1.048 193 A CA -0.538 51.444 52.037 -0.090 0.000 0.696 193 A CB 2.193 21.097 19.000 -0.159 0.000 1.278 193 A HN 0.478 nan 8.150 nan 0.000 0.405 194 T N 1.436 116.067 114.554 0.127 0.000 2.909 194 T HA 0.795 5.134 4.350 -0.018 0.000 0.299 194 T C -1.125 173.845 174.700 0.451 0.000 1.073 194 T CA -0.260 61.940 62.100 0.167 0.000 0.999 194 T CB 1.165 70.140 68.868 0.178 0.000 1.098 194 T HN 1.399 nan 8.240 nan 0.000 0.477 195 F N -0.992 119.090 119.950 0.219 0.000 2.654 195 F HA 0.652 5.169 4.527 -0.016 0.000 0.314 195 F C -0.554 175.376 175.800 0.218 0.000 1.116 195 F CA -1.106 57.060 58.000 0.277 0.000 1.017 195 F CB 0.734 39.888 39.000 0.256 0.000 1.285 195 F HN 0.575 nan 8.300 nan 0.000 0.448 196 T N 1.512 116.292 114.554 0.378 0.000 2.794 196 T HA 0.797 5.136 4.350 -0.018 0.000 0.280 196 T C -0.861 174.017 174.700 0.296 0.000 0.987 196 T CA -0.464 61.717 62.100 0.135 0.000 0.993 196 T CB 1.094 69.982 68.868 0.034 0.000 0.939 196 T HN 0.914 nan 8.240 nan 0.000 0.449 197 F N 1.820 121.906 119.950 0.225 0.000 2.611 197 F HA 0.880 5.396 4.527 -0.019 0.000 0.324 197 F C -1.481 174.444 175.800 0.209 0.000 1.061 197 F CA -2.114 56.032 58.000 0.243 0.000 0.954 197 F CB 1.448 40.624 39.000 0.293 0.000 1.301 197 F HN 0.562 nan 8.300 nan 0.000 0.482 198 L N 3.301 124.798 121.223 0.457 0.000 2.471 198 L HA 0.543 4.872 4.340 -0.018 0.000 0.263 198 L C -1.563 175.526 176.870 0.365 0.000 0.985 198 L CA -0.620 54.427 54.840 0.346 0.000 0.868 198 L CB 1.057 43.246 42.059 0.216 0.000 1.203 198 L HN 0.700 nan 8.230 nan 0.000 0.429 199 I N 4.925 125.758 120.570 0.439 0.000 2.282 199 I HA 0.301 4.460 4.170 -0.018 0.000 0.290 199 I C 0.025 176.271 176.117 0.216 0.000 1.090 199 I CA -0.328 61.163 61.300 0.317 0.000 1.231 199 I CB 0.571 38.783 38.000 0.355 0.000 1.434 199 I HN 0.559 nan 8.210 nan 0.000 0.487 200 K N 5.220 125.715 120.400 0.159 0.000 2.265 200 K HA 0.484 4.793 4.320 -0.018 0.000 0.267 200 K C -0.725 175.927 176.600 0.086 0.000 0.994 200 K CA -0.294 56.058 56.287 0.109 0.000 0.860 200 K CB 1.539 34.097 32.500 0.097 0.000 1.099 200 K HN 0.458 nan 8.250 nan 0.000 0.448 201 S N 4.330 120.069 115.700 0.064 0.000 2.500 201 S HA 0.460 4.919 4.470 -0.018 0.000 0.301 201 S C -1.795 172.825 174.600 0.034 0.000 1.092 201 S CA -1.678 56.553 58.200 0.052 0.000 1.030 201 S CB 1.438 64.666 63.200 0.047 0.000 1.031 201 S HN 0.699 nan 8.310 nan 0.000 0.483 202 P HA 0.083 nan 4.420 nan 0.000 0.226 202 P C 0.039 177.350 177.300 0.019 0.000 1.161 202 P CA 0.567 63.684 63.100 0.028 0.000 0.804 202 P CB -0.147 31.575 31.700 0.037 0.000 0.829 203 D N 0.415 120.828 120.400 0.021 0.000 2.430 203 D HA 0.092 4.721 4.640 -0.018 0.000 0.285 203 D C 1.304 177.575 176.300 -0.048 0.000 1.210 203 D CA -0.167 53.837 54.000 0.007 0.000 1.080 203 D CB -0.276 40.544 40.800 0.034 0.000 1.134 203 D HN -0.087 nan 8.370 nan 0.000 0.562 204 S N -3.350 112.291 115.700 -0.097 0.000 2.506 204 S HA 0.051 4.510 4.470 -0.018 0.000 0.219 204 S C 0.284 174.625 174.600 -0.431 0.000 1.031 204 S CA -0.302 57.747 58.200 -0.251 0.000 0.911 204 S CB -0.291 62.728 63.200 -0.300 0.000 0.812 204 S HN 0.481 nan 8.310 nan 0.000 0.497 205 H N 3.514 122.430 119.070 -0.255 0.000 2.632 205 H HA 0.411 4.956 4.556 -0.018 0.000 0.258 205 H C -2.844 172.404 175.328 -0.133 0.000 1.278 205 H CA -1.849 54.035 56.048 -0.273 0.000 1.352 205 H CB 0.633 30.017 29.762 -0.630 0.000 1.418 205 H HN 0.359 nan 8.280 nan 0.000 0.513 206 P HA 0.333 nan 4.420 nan 0.000 0.272 206 P C -0.479 176.973 177.300 0.253 0.000 1.230 206 P CA -0.243 62.929 63.100 0.119 0.000 0.788 206 P CB 1.709 33.453 31.700 0.072 0.000 0.949 207 A N 1.094 124.049 122.820 0.225 0.000 2.597 207 A HA 0.415 4.724 4.320 -0.018 0.000 0.292 207 A C -0.464 177.202 177.584 0.136 0.000 1.057 207 A CA -0.380 51.795 52.037 0.230 0.000 0.674 207 A CB 0.549 19.643 19.000 0.156 0.000 1.278 207 A HN 0.379 nan 8.150 nan 0.000 0.416 208 D N -0.513 119.951 120.400 0.107 0.000 2.454 208 D HA 0.453 5.082 4.640 -0.018 0.000 0.219 208 D C 0.659 177.043 176.300 0.139 0.000 1.081 208 D CA 1.595 55.675 54.000 0.134 0.000 0.867 208 D CB 0.962 41.806 40.800 0.074 0.000 1.054 208 D HN 1.456 nan 8.370 nan 0.000 0.500 209 G N -0.237 108.625 108.800 0.104 0.000 2.334 209 G HA2 0.099 4.048 3.960 -0.018 0.000 0.566 209 G HA3 0.099 4.048 3.960 -0.018 0.000 0.566 209 G C -1.343 173.571 174.900 0.022 0.000 1.413 209 G CA -0.990 44.162 45.100 0.086 0.000 0.993 209 G HN 0.034 nan 8.290 nan 0.000 0.642 210 I N 0.384 120.940 120.570 -0.024 0.000 2.750 210 I HA 0.812 4.971 4.170 -0.018 0.000 0.308 210 I C 0.601 176.691 176.117 -0.044 0.000 1.016 210 I CA -0.810 60.449 61.300 -0.069 0.000 1.098 210 I CB 2.121 40.044 38.000 -0.127 0.000 1.279 210 I HN 1.130 nan 8.210 nan 0.000 0.454 211 A N 3.488 126.279 122.820 -0.048 0.000 2.520 211 A HA 0.676 4.986 4.320 -0.018 0.000 0.298 211 A C -1.559 176.035 177.584 0.017 0.000 1.051 211 A CA -0.381 51.675 52.037 0.031 0.000 0.690 211 A CB 1.314 20.333 19.000 0.033 0.000 1.281 211 A HN 0.541 nan 8.150 nan 0.000 0.402 212 F N 3.099 123.062 119.950 0.020 0.000 2.420 212 F HA 0.798 5.315 4.527 -0.017 0.000 0.342 212 F C -0.887 174.974 175.800 0.103 0.000 1.113 212 F CA -1.353 56.615 58.000 -0.052 0.000 1.059 212 F CB 0.927 40.014 39.000 0.146 0.000 1.128 212 F HN 0.613 nan 8.300 nan 0.000 0.475 213 F N 5.301 124.606 119.950 -1.074 0.000 2.613 213 F HA 0.794 5.308 4.527 -0.021 0.000 0.310 213 F C -2.029 173.327 175.800 -0.740 0.000 1.085 213 F CA -1.662 55.917 58.000 -0.701 0.000 0.945 213 F CB 1.189 39.950 39.000 -0.397 0.000 1.298 213 F HN 0.282 nan 8.300 nan 0.000 0.455 214 I N 2.879 123.334 120.570 -0.192 0.000 2.436 214 I HA 0.618 4.778 4.170 -0.018 0.000 0.289 214 I C -0.592 175.577 176.117 0.086 0.000 1.010 214 I CA -0.564 60.644 61.300 -0.153 0.000 1.098 214 I CB 2.052 39.975 38.000 -0.129 0.000 1.266 214 I HN 0.898 nan 8.210 nan 0.000 0.434 215 S N 4.205 119.976 115.700 0.119 0.000 2.732 215 S HA 0.511 4.970 4.470 -0.018 0.000 0.293 215 S C -0.852 173.791 174.600 0.072 0.000 1.159 215 S CA -1.097 57.175 58.200 0.121 0.000 0.847 215 S CB 1.615 64.927 63.200 0.187 0.000 1.169 215 S HN 0.663 nan 8.310 nan 0.000 0.501 216 N N 0.348 119.079 118.700 0.051 0.000 2.508 216 N HA 0.125 4.854 4.740 -0.018 0.000 0.264 216 N C 1.225 176.747 175.510 0.021 0.000 1.216 216 N CA -0.464 52.611 53.050 0.042 0.000 0.943 216 N CB 0.358 38.864 38.487 0.031 0.000 1.113 216 N HN 0.720 nan 8.380 nan 0.000 0.447 217 I N 0.200 120.777 120.570 0.013 0.000 2.141 217 I HA -0.368 3.791 4.170 -0.018 0.000 0.243 217 I C 1.363 177.446 176.117 -0.057 0.000 1.035 217 I CA 2.086 63.370 61.300 -0.027 0.000 1.302 217 I CB -0.351 37.620 38.000 -0.047 0.000 1.006 217 I HN 0.689 nan 8.210 nan 0.000 0.413 218 D N 0.027 120.395 120.400 -0.053 0.000 2.434 218 D HA 0.015 4.644 4.640 -0.018 0.000 0.232 218 D C 0.667 176.933 176.300 -0.056 0.000 1.166 218 D CA -0.021 53.941 54.000 -0.064 0.000 0.830 218 D CB 0.090 40.853 40.800 -0.063 0.000 0.960 218 D HN 0.115 nan 8.370 nan 0.000 0.497 219 S N 0.560 116.234 115.700 -0.042 0.000 2.576 219 S HA 0.288 4.747 4.470 -0.018 0.000 0.272 219 S C 0.077 174.632 174.600 -0.075 0.000 1.352 219 S CA -0.155 58.008 58.200 -0.062 0.000 1.021 219 S CB 0.536 63.704 63.200 -0.053 0.000 0.887 219 S HN 0.484 nan 8.310 nan 0.000 0.542 220 S N 2.577 118.212 115.700 -0.109 0.000 2.565 220 S HA 0.479 4.938 4.470 -0.018 0.000 0.269 220 S C -0.714 173.799 174.600 -0.146 0.000 1.153 220 S CA -1.025 57.111 58.200 -0.107 0.000 0.835 220 S CB 0.344 63.494 63.200 -0.084 0.000 1.122 220 S HN 0.698 nan 8.310 nan 0.000 0.462 221 I N 2.193 122.680 120.570 -0.138 0.000 2.742 221 I HA 0.143 4.302 4.170 -0.018 0.000 0.287 221 I C -2.091 173.947 176.117 -0.131 0.000 1.186 221 I CA -1.088 60.117 61.300 -0.158 0.000 1.417 221 I CB -0.305 37.619 38.000 -0.127 0.000 1.377 221 I HN 0.439 nan 8.210 nan 0.000 0.556 222 P HA 0.053 nan 4.420 nan 0.000 0.270 222 P C -0.558 176.695 177.300 -0.078 0.000 1.223 222 P CA -0.208 62.830 63.100 -0.105 0.000 0.785 222 P CB 0.479 32.114 31.700 -0.108 0.000 0.923 223 S N 1.140 116.805 115.700 -0.058 0.000 2.516 223 S HA 0.338 4.797 4.470 -0.018 0.000 0.282 223 S C 1.383 175.957 174.600 -0.043 0.000 1.286 223 S CA 0.814 58.985 58.200 -0.048 0.000 1.066 223 S CB -0.587 62.590 63.200 -0.038 0.000 0.884 223 S HN 0.902 nan 8.310 nan 0.000 0.491 224 G N 2.793 111.566 108.800 -0.044 0.000 2.168 224 G HA2 -0.309 3.640 3.960 -0.018 0.000 0.257 224 G HA3 -0.309 3.640 3.960 -0.018 0.000 0.257 224 G C 0.416 175.293 174.900 -0.039 0.000 0.997 224 G CA 0.338 45.415 45.100 -0.040 0.000 0.708 224 G HN 1.074 nan 8.290 nan 0.000 0.520 225 S N 0.318 115.988 115.700 -0.051 0.000 3.122 225 S HA 0.459 4.918 4.470 -0.018 0.000 0.249 225 S C 1.007 175.574 174.600 -0.055 0.000 1.334 225 S CA 0.595 58.764 58.200 -0.051 0.000 1.251 225 S CB -0.171 62.981 63.200 -0.081 0.000 1.034 225 S HN 1.197 nan 8.310 nan 0.000 0.478 226 T N -1.958 112.569 114.554 -0.046 0.000 2.814 226 T HA 0.731 5.070 4.350 -0.018 0.000 0.284 226 T C 1.263 175.943 174.700 -0.034 0.000 0.998 226 T CA -0.132 61.941 62.100 -0.046 0.000 0.935 226 T CB 0.174 69.013 68.868 -0.048 0.000 1.167 226 T HN 1.069 nan 8.240 nan 0.000 0.545 227 G N 1.675 110.453 108.800 -0.037 0.000 2.614 227 G HA2 -0.413 3.536 3.960 -0.018 0.000 0.303 227 G HA3 -0.413 3.536 3.960 -0.018 0.000 0.303 227 G C 0.878 175.782 174.900 0.007 0.000 1.270 227 G CA 1.020 46.099 45.100 -0.034 0.000 0.988 227 G HN 1.263 nan 8.290 nan 0.000 0.551 228 R N 0.742 121.255 120.500 0.022 0.000 2.417 228 R HA 0.066 4.395 4.340 -0.018 0.000 0.220 228 R C 2.008 178.363 176.300 0.091 0.000 1.128 228 R CA 1.872 58.018 56.100 0.076 0.000 1.048 228 R CB -0.388 29.961 30.300 0.081 0.000 0.835 228 R HN 0.515 nan 8.270 nan 0.000 0.483 229 L N 0.748 122.012 121.223 0.068 0.000 2.590 229 L HA 0.198 4.527 4.340 -0.018 0.000 0.227 229 L C 0.417 177.323 176.870 0.061 0.000 1.099 229 L CA -0.184 54.719 54.840 0.106 0.000 0.872 229 L CB -0.095 42.005 42.059 0.068 0.000 1.088 229 L HN 0.154 nan 8.230 nan 0.000 0.479 230 L N 1.294 122.525 121.223 0.015 0.000 3.854 230 L HA -0.268 4.061 4.340 -0.018 0.000 0.460 230 L C 1.256 178.040 176.870 -0.145 0.000 1.228 230 L CA 0.396 55.213 54.840 -0.038 0.000 0.760 230 L CB -2.381 39.679 42.059 0.001 0.000 1.597 230 L HN 0.517 nan 8.230 nan 0.000 0.852 231 G N -0.804 107.905 108.800 -0.153 0.000 2.280 231 G HA2 -0.339 3.610 3.960 -0.018 0.000 0.282 231 G HA3 -0.339 3.610 3.960 -0.018 0.000 0.282 231 G C 0.858 175.521 174.900 -0.396 0.000 1.000 231 G CA 1.089 46.053 45.100 -0.227 0.000 0.751 231 G HN 0.571 nan 8.290 nan 0.000 0.515 232 L N -2.584 118.342 121.223 -0.494 0.000 2.526 232 L HA 0.457 4.786 4.340 -0.018 0.000 0.210 232 L C 0.772 177.054 176.870 -0.981 0.000 1.048 232 L CA 0.040 54.342 54.840 -0.898 0.000 0.852 232 L CB 0.128 41.437 42.059 -1.250 0.000 1.128 232 L HN 0.111 nan 8.230 nan 0.000 0.482 233 F N 0.159 120.028 119.950 -0.134 0.000 2.492 233 F HA 0.395 4.913 4.527 -0.016 0.000 0.327 233 F C -1.535 174.219 175.800 -0.077 0.000 1.079 233 F CA -2.380 55.563 58.000 -0.096 0.000 0.967 233 F CB 0.253 39.212 39.000 -0.069 0.000 1.169 233 F HN -0.285 nan 8.300 nan 0.000 0.472 234 P HA -0.047 nan 4.420 nan 0.000 0.215 234 P C -0.404 176.924 177.300 0.048 0.000 1.157 234 P CA 1.272 64.395 63.100 0.038 0.000 0.856 234 P CB 0.184 31.897 31.700 0.022 0.000 0.786 235 D N -0.668 119.772 120.400 0.067 0.000 2.607 235 D HA 0.521 5.151 4.640 -0.018 0.000 0.253 235 D C 0.325 176.644 176.300 0.030 0.000 1.171 235 D CA -0.813 53.208 54.000 0.035 0.000 1.084 235 D CB -0.209 40.599 40.800 0.013 0.000 1.203 235 D HN -0.020 nan 8.370 nan 0.000 0.629 236 A N -1.202 121.613 122.820 -0.008 0.000 2.635 236 A HA 0.305 4.615 4.320 -0.018 0.000 0.279 236 A C -0.248 177.297 177.584 -0.065 0.000 1.122 236 A CA -0.450 51.564 52.037 -0.038 0.000 0.965 236 A CB -1.017 17.974 19.000 -0.016 0.000 1.221 236 A HN 0.429 nan 8.150 nan 0.000 0.566 237 N N 0.000 118.665 118.700 -0.058 0.000 1.763 237 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 237 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 237 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667