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 2d7f_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 D N 0.992 121.379 120.400 -0.021 0.000 2.362 2 D HA 0.418 5.058 4.640 -0.000 0.000 0.238 2 D C 0.073 176.376 176.300 0.005 0.000 1.212 2 D CA 0.890 54.873 54.000 -0.029 0.000 0.902 2 D CB 0.535 41.277 40.800 -0.096 0.000 1.180 2 D HN 0.389 nan 8.370 nan 0.000 0.445 3 T N 1.807 116.376 114.554 0.025 0.000 2.749 3 T HA 0.408 4.758 4.350 -0.000 0.000 0.287 3 T C -0.006 174.724 174.700 0.049 0.000 0.970 3 T CA -0.572 61.568 62.100 0.065 0.000 0.980 3 T CB 0.473 69.395 68.868 0.089 0.000 0.924 3 T HN 0.096 nan 8.240 nan 0.000 0.456 4 I N 3.986 124.601 120.570 0.075 0.000 2.433 4 I HA 0.450 4.619 4.170 -0.000 0.000 0.292 4 I C -0.246 175.972 176.117 0.167 0.000 1.001 4 I CA -0.922 60.404 61.300 0.043 0.000 1.119 4 I CB 1.761 39.590 38.000 -0.284 0.000 1.289 4 I HN 0.292 nan 8.210 nan 0.000 0.438 5 V N 5.216 125.209 119.914 0.131 0.000 2.459 5 V HA 0.866 4.985 4.120 -0.000 0.000 0.295 5 V C 0.129 176.313 176.094 0.150 0.000 1.029 5 V CA -0.420 61.975 62.300 0.158 0.000 0.874 5 V CB 1.708 33.613 31.823 0.138 0.000 0.985 5 V HN 0.931 nan 8.190 nan 0.000 0.438 6 A N 4.123 127.065 122.820 0.203 0.000 2.572 6 A HA 0.861 5.181 4.320 -0.000 0.000 0.295 6 A C -1.318 176.419 177.584 0.254 0.000 1.072 6 A CA -0.559 51.602 52.037 0.207 0.000 0.691 6 A CB 2.095 21.204 19.000 0.181 0.000 1.291 6 A HN 0.568 nan 8.150 nan 0.000 0.404 7 V N 2.438 122.546 119.914 0.323 0.000 2.350 7 V HA 0.368 4.488 4.120 -0.000 0.000 0.276 7 V C 0.042 176.255 176.094 0.199 0.000 1.028 7 V CA -0.271 62.192 62.300 0.272 0.000 0.860 7 V CB 1.009 33.029 31.823 0.327 0.000 0.990 7 V HN 0.961 nan 8.190 nan 0.000 0.453 8 E N 5.421 125.694 120.200 0.121 0.000 2.191 8 E HA 0.587 4.937 4.350 -0.000 0.000 0.278 8 E C -1.382 175.184 176.600 -0.057 0.000 0.972 8 E CA -0.961 55.474 56.400 0.059 0.000 0.804 8 E CB 1.697 31.445 29.700 0.081 0.000 1.110 8 E HN 0.333 nan 8.360 nan 0.000 0.394 9 L N 3.371 124.513 121.223 -0.135 0.000 2.321 9 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 9 L C -0.623 176.236 176.870 -0.018 0.000 1.050 9 L CA -0.242 54.379 54.840 -0.364 0.000 0.893 9 L CB 0.500 42.156 42.059 -0.671 0.000 1.272 9 L HN 0.615 nan 8.230 nan 0.000 0.435 10 D N 0.880 121.267 120.400 -0.021 0.000 2.359 10 D HA 0.164 4.804 4.640 -0.000 0.000 0.230 10 D C 1.153 177.481 176.300 0.046 0.000 1.118 10 D CA -0.078 53.876 54.000 -0.077 0.000 0.844 10 D CB 1.364 41.917 40.800 -0.413 0.000 1.059 10 D HN 0.547 nan 8.370 nan 0.000 0.493 11 T N 0.989 115.661 114.554 0.198 0.000 3.129 11 T HA 0.065 4.415 4.350 -0.000 0.000 0.251 11 T C 0.372 175.250 174.700 0.296 0.000 1.117 11 T CA 0.093 62.322 62.100 0.215 0.000 1.034 11 T CB -0.175 68.813 68.868 0.199 0.000 0.968 11 T HN 0.351 nan 8.240 nan 0.000 0.526 12 Y N 2.255 122.622 120.300 0.113 0.000 2.361 12 Y HA 0.446 4.995 4.550 -0.000 0.000 0.328 12 Y C -2.965 172.960 175.900 0.041 0.000 1.044 12 Y CA -2.741 55.384 58.100 0.041 0.000 1.085 12 Y CB 2.347 40.818 38.460 0.018 0.000 1.194 12 Y HN -0.101 nan 8.280 nan 0.000 0.438 13 P HA 0.196 nan 4.420 nan 0.000 0.280 13 P C -1.354 175.852 177.300 -0.156 0.000 1.386 13 P CA -0.076 62.877 63.100 -0.245 0.000 0.899 13 P CB 0.131 31.615 31.700 -0.361 0.000 1.098 14 N N 1.570 120.326 118.700 0.092 0.000 2.918 14 N HA 0.066 4.806 4.740 -0.000 0.000 0.247 14 N C 1.471 176.991 175.510 0.017 0.000 1.117 14 N CA -0.187 52.942 53.050 0.132 0.000 1.005 14 N CB 0.251 38.845 38.487 0.178 0.000 1.297 14 N HN 0.337 nan 8.380 nan 0.000 0.513 15 T N -2.708 111.826 114.554 -0.034 0.000 3.007 15 T HA -0.101 4.249 4.350 -0.000 0.000 0.270 15 T C 1.150 175.827 174.700 -0.040 0.000 1.107 15 T CA 0.781 62.840 62.100 -0.069 0.000 1.118 15 T CB 0.071 68.885 68.868 -0.089 0.000 0.889 15 T HN 0.157 nan 8.240 nan 0.000 0.506 16 D N 1.978 122.372 120.400 -0.009 0.000 2.264 16 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 16 D C 1.497 177.788 176.300 -0.015 0.000 0.966 16 D CA 0.834 54.830 54.000 -0.007 0.000 0.864 16 D CB -0.120 40.686 40.800 0.009 0.000 0.933 16 D HN 0.770 nan 8.370 nan 0.000 0.499 17 I N -4.798 115.763 120.570 -0.015 0.000 3.762 17 I HA 0.473 4.643 4.170 -0.000 0.000 0.333 17 I C 1.058 177.145 176.117 -0.049 0.000 1.566 17 I CA -0.210 61.074 61.300 -0.027 0.000 1.129 17 I CB 0.647 38.639 38.000 -0.013 0.000 1.218 17 I HN -0.084 nan 8.210 nan 0.000 0.456 18 G N 0.509 109.271 108.800 -0.064 0.000 2.176 18 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.253 18 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.253 18 G C -0.203 174.612 174.900 -0.142 0.000 0.979 18 G CA 0.064 45.108 45.100 -0.093 0.000 0.641 18 G HN 0.485 nan 8.290 nan 0.000 0.530 19 D N 2.131 122.447 120.400 -0.139 0.000 2.443 19 D HA 0.360 5.000 4.640 -0.000 0.000 0.239 19 D C -1.256 174.805 176.300 -0.399 0.000 1.136 19 D CA -0.560 53.276 54.000 -0.274 0.000 0.879 19 D CB 0.930 41.664 40.800 -0.109 0.000 1.195 19 D HN 0.268 nan 8.370 nan 0.000 0.443 20 P HA -0.030 nan 4.420 nan 0.000 0.270 20 P C -0.122 176.699 177.300 -0.798 0.000 1.223 20 P CA -0.254 62.385 63.100 -0.769 0.000 0.785 20 P CB 0.590 31.667 31.700 -1.038 0.000 0.923 21 N N 1.394 119.694 118.700 -0.667 0.000 3.254 21 N HA 0.083 4.823 4.740 -0.000 0.000 0.308 21 N C -1.047 174.350 175.510 -0.189 0.000 1.281 21 N CA -0.294 52.548 53.050 -0.347 0.000 1.212 21 N CB -0.568 37.833 38.487 -0.144 0.000 1.478 21 N HN 0.346 nan 8.380 nan 0.000 0.548 22 Y N -2.969 117.346 120.300 0.025 0.000 2.717 22 Y HA 0.397 4.947 4.550 -0.000 0.000 0.345 22 Y C -3.131 172.915 175.900 0.244 0.000 1.187 22 Y CA -2.376 55.773 58.100 0.081 0.000 1.128 22 Y CB -0.168 38.339 38.460 0.077 0.000 1.360 22 Y HN 0.034 nan 8.280 nan 0.000 0.467 23 P HA 0.137 nan 4.420 nan 0.000 0.265 23 P C -0.817 176.848 177.300 0.609 0.000 1.187 23 P CA 0.935 64.234 63.100 0.332 0.000 0.766 23 P CB 0.160 31.897 31.700 0.062 0.000 0.820 24 H N 1.262 120.657 119.070 0.542 0.000 3.042 24 H HA 0.506 5.061 4.556 -0.000 0.000 0.346 24 H C -1.421 174.124 175.328 0.361 0.000 1.294 24 H CA -1.036 55.313 56.048 0.501 0.000 1.141 24 H CB 0.870 30.845 29.762 0.354 0.000 1.872 24 H HN 0.312 nan 8.280 nan 0.000 0.541 25 I N 0.811 121.537 120.570 0.260 0.000 2.498 25 I HA 0.673 4.843 4.170 -0.000 0.000 0.301 25 I C -0.343 175.867 176.117 0.156 0.000 0.984 25 I CA -0.277 61.036 61.300 0.022 0.000 1.204 25 I CB 1.506 39.412 38.000 -0.156 0.000 1.362 25 I HN 0.878 nan 8.210 nan 0.000 0.471 26 G N 6.849 115.717 108.800 0.113 0.000 2.704 26 G HA2 0.543 4.503 3.960 -0.000 0.000 0.293 26 G HA3 0.543 4.503 3.960 -0.000 0.000 0.293 26 G C -1.607 173.354 174.900 0.102 0.000 1.421 26 G CA -0.602 44.578 45.100 0.134 0.000 0.870 26 G HN 0.543 nan 8.290 nan 0.000 0.492 27 I N 1.529 122.137 120.570 0.063 0.000 2.330 27 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 27 I C -1.061 175.057 176.117 0.001 0.000 1.001 27 I CA -0.698 60.643 61.300 0.068 0.000 1.193 27 I CB 1.790 39.843 38.000 0.088 0.000 1.345 27 I HN 0.191 nan 8.210 nan 0.000 0.461 28 D N 7.786 128.234 120.400 0.080 0.000 2.392 28 D HA 0.387 5.027 4.640 -0.000 0.000 0.228 28 D C -0.306 176.061 176.300 0.113 0.000 1.074 28 D CA -0.148 53.892 54.000 0.065 0.000 0.838 28 D CB 1.882 42.785 40.800 0.172 0.000 1.067 28 D HN 0.169 nan 8.370 nan 0.000 0.511 29 I N 2.692 123.285 120.570 0.038 0.000 2.388 29 I HA 0.142 4.311 4.170 -0.000 0.000 0.281 29 I C 0.760 176.920 176.117 0.073 0.000 1.046 29 I CA -0.461 60.898 61.300 0.098 0.000 1.187 29 I CB 0.543 38.613 38.000 0.116 0.000 1.351 29 I HN 0.445 nan 8.210 nan 0.000 0.472 30 K N 1.484 121.987 120.400 0.172 0.000 3.407 30 K HA -0.190 4.130 4.320 -0.000 0.000 0.312 30 K C 0.231 176.808 176.600 -0.038 0.000 1.302 30 K CA 1.066 57.467 56.287 0.190 0.000 0.931 30 K CB -0.852 31.719 32.500 0.118 0.000 1.257 30 K HN 0.622 nan 8.250 nan 0.000 0.454 31 S N -1.049 114.405 115.700 -0.410 0.000 2.547 31 S HA 0.349 4.818 4.470 -0.000 0.000 0.270 31 S C 0.176 174.121 174.600 -1.091 0.000 1.150 31 S CA -0.396 57.309 58.200 -0.825 0.000 0.850 31 S CB 2.235 65.218 63.200 -0.362 0.000 1.118 31 S HN 0.049 nan 8.310 nan 0.000 0.461 32 V N 3.469 122.684 119.914 -1.164 0.000 2.970 32 V HA 0.207 4.327 4.120 -0.000 0.000 0.260 32 V C 1.048 177.000 176.094 -0.238 0.000 1.100 32 V CA 1.202 63.170 62.300 -0.553 0.000 1.122 32 V CB -0.515 31.146 31.823 -0.270 0.000 0.721 32 V HN 0.729 nan 8.190 nan 0.000 0.483 33 R N 1.565 121.911 120.500 -0.256 0.000 2.609 33 R HA 0.194 4.534 4.340 -0.000 0.000 0.271 33 R C 0.526 176.734 176.300 -0.153 0.000 1.403 33 R CA -0.059 55.943 56.100 -0.162 0.000 1.138 33 R CB -0.062 30.150 30.300 -0.146 0.000 1.142 33 R HN 0.332 nan 8.270 nan 0.000 0.559 34 S N 2.868 118.503 115.700 -0.107 0.000 2.810 34 S HA -0.090 4.379 4.470 -0.000 0.000 0.329 34 S C 1.217 175.717 174.600 -0.167 0.000 1.231 34 S CA 0.185 58.326 58.200 -0.099 0.000 1.042 34 S CB 0.386 63.573 63.200 -0.022 0.000 0.756 34 S HN 0.434 nan 8.310 nan 0.000 0.504 35 K N 1.812 122.044 120.400 -0.279 0.000 2.283 35 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 35 K C 0.536 176.916 176.600 -0.367 0.000 1.048 35 K CA 0.995 57.012 56.287 -0.449 0.000 0.948 35 K CB -0.091 31.789 32.500 -1.033 0.000 0.742 35 K HN 0.503 nan 8.250 nan 0.000 0.458 36 K N 0.206 120.459 120.400 -0.245 0.000 2.557 36 K HA 0.160 4.480 4.320 -0.000 0.000 0.257 36 K C -1.387 175.214 176.600 0.003 0.000 0.933 36 K CA -0.255 55.985 56.287 -0.078 0.000 0.820 36 K CB 1.562 34.058 32.500 -0.006 0.000 1.330 36 K HN 0.028 nan 8.250 nan 0.000 0.432 37 T N -0.027 114.557 114.554 0.050 0.000 2.916 37 T HA 0.936 5.286 4.350 -0.000 0.000 0.292 37 T C -0.898 173.903 174.700 0.168 0.000 1.064 37 T CA -0.854 61.319 62.100 0.122 0.000 1.011 37 T CB 1.846 70.764 68.868 0.083 0.000 1.152 37 T HN 0.609 nan 8.240 nan 0.000 0.510 38 A N 1.094 124.056 122.820 0.236 0.000 2.475 38 A HA 0.739 5.059 4.320 -0.000 0.000 0.301 38 A C -0.326 177.470 177.584 0.353 0.000 1.059 38 A CA -1.060 51.116 52.037 0.233 0.000 0.710 38 A CB 1.472 20.570 19.000 0.163 0.000 1.288 38 A HN 1.053 nan 8.150 nan 0.000 0.408 39 K N 0.547 121.085 120.400 0.231 0.000 2.436 39 K HA 0.193 4.513 4.320 -0.000 0.000 0.275 39 K C -1.181 175.600 176.600 0.301 0.000 0.999 39 K CA 0.268 56.629 56.287 0.123 0.000 0.980 39 K CB 0.418 32.619 32.500 -0.497 0.000 0.919 39 K HN 0.653 nan 8.250 nan 0.000 0.484 40 W N 5.260 126.651 121.300 0.152 0.000 2.830 40 W HA 0.271 4.931 4.660 -0.000 0.000 0.335 40 W C -1.292 175.304 176.519 0.127 0.000 1.043 40 W CA -1.271 56.160 57.345 0.144 0.000 1.239 40 W CB 0.733 30.291 29.460 0.164 0.000 1.378 40 W HN 0.573 nan 8.180 nan 0.000 0.456 41 N N 6.343 125.002 118.700 -0.069 0.000 2.605 41 N HA 0.057 4.797 4.740 -0.000 0.000 0.258 41 N C 0.016 175.128 175.510 -0.664 0.000 1.156 41 N CA -0.016 52.860 53.050 -0.290 0.000 1.008 41 N CB 0.194 38.609 38.487 -0.120 0.000 1.354 41 N HN 0.472 nan 8.380 nan 0.000 0.509 42 M N 2.612 121.519 119.600 -1.156 0.000 2.303 42 M HA 0.012 4.492 4.480 -0.000 0.000 0.350 42 M C -0.679 175.250 176.300 -0.620 0.000 1.518 42 M CA 0.503 55.124 55.300 -1.131 0.000 1.070 42 M CB -0.008 31.833 32.600 -1.264 0.000 1.910 42 M HN 0.484 nan 8.290 nan 0.000 0.458 43 Q N 4.120 123.452 119.800 -0.779 0.000 2.421 43 Q HA 0.190 4.530 4.340 -0.000 0.000 0.242 43 Q C -0.470 175.307 176.000 -0.372 0.000 1.024 43 Q CA -0.428 54.957 55.803 -0.697 0.000 0.891 43 Q CB 0.286 28.403 28.738 -1.036 0.000 1.222 43 Q HN 0.578 nan 8.270 nan 0.000 0.483 44 N N 1.521 120.083 118.700 -0.230 0.000 2.374 44 N HA -0.002 4.738 4.740 -0.000 0.000 0.269 44 N C 0.959 176.434 175.510 -0.059 0.000 1.310 44 N CA 1.812 54.797 53.050 -0.108 0.000 0.877 44 N CB 0.218 38.636 38.487 -0.115 0.000 1.096 44 N HN 0.819 nan 8.380 nan 0.000 0.484 45 G N 2.125 110.935 108.800 0.016 0.000 2.199 45 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.254 45 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.254 45 G C -0.089 174.844 174.900 0.055 0.000 0.982 45 G CA 0.208 45.330 45.100 0.036 0.000 0.632 45 G HN 0.587 nan 8.290 nan 0.000 0.529 46 K N 0.306 120.743 120.400 0.062 0.000 2.087 46 K HA 0.652 4.971 4.320 -0.000 0.000 0.255 46 K C 0.340 177.087 176.600 0.245 0.000 0.988 46 K CA -0.728 55.633 56.287 0.124 0.000 0.915 46 K CB 1.879 34.412 32.500 0.055 0.000 1.043 46 K HN 0.126 nan 8.250 nan 0.000 0.457 47 V N 1.603 121.604 119.914 0.144 0.000 2.408 47 V HA 0.313 4.433 4.120 -0.000 0.000 0.267 47 V C 0.795 176.725 176.094 -0.273 0.000 1.047 47 V CA -0.448 61.826 62.300 -0.044 0.000 0.937 47 V CB 0.860 32.658 31.823 -0.042 0.000 0.999 47 V HN 0.840 nan 8.190 nan 0.000 0.472 48 G N 3.206 111.419 108.800 -0.978 0.000 2.471 48 G HA2 0.649 4.609 3.960 -0.000 0.000 0.332 48 G HA3 0.649 4.609 3.960 -0.000 0.000 0.332 48 G C -0.632 173.436 174.900 -1.387 0.000 1.176 48 G CA -0.432 43.685 45.100 -1.639 0.000 0.949 48 G HN 0.558 nan 8.290 nan 0.000 0.488 49 T N 0.159 114.237 114.554 -0.794 0.000 2.841 49 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 49 T C -0.175 174.254 174.700 -0.452 0.000 0.991 49 T CA -0.099 61.691 62.100 -0.516 0.000 0.966 49 T CB 1.510 70.152 68.868 -0.376 0.000 0.962 49 T HN 0.886 nan 8.240 nan 0.000 0.438 50 A N 3.473 125.932 122.820 -0.602 0.000 2.317 50 A HA 0.735 5.055 4.320 -0.000 0.000 0.327 50 A C -0.700 176.478 177.584 -0.676 0.000 1.178 50 A CA -0.711 50.924 52.037 -0.670 0.000 0.817 50 A CB 0.620 19.029 19.000 -0.985 0.000 1.189 50 A HN 0.880 nan 8.150 nan 0.000 0.489 51 H N 1.678 120.646 119.070 -0.169 0.000 2.529 51 H HA 0.556 5.112 4.556 -0.000 0.000 0.348 51 H C -1.336 173.964 175.328 -0.047 0.000 1.079 51 H CA -0.334 55.662 56.048 -0.088 0.000 1.198 51 H CB 1.644 31.367 29.762 -0.064 0.000 1.521 51 H HN 0.489 nan 8.280 nan 0.000 0.514 52 I N 4.020 124.646 120.570 0.094 0.000 2.465 52 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 52 I C -0.264 175.911 176.117 0.096 0.000 1.014 52 I CA -0.184 61.188 61.300 0.120 0.000 1.093 52 I CB 1.802 39.887 38.000 0.141 0.000 1.267 52 I HN 0.372 nan 8.210 nan 0.000 0.431 53 I N 5.848 126.453 120.570 0.057 0.000 2.686 53 I HA 0.476 4.646 4.170 -0.000 0.000 0.295 53 I C -1.524 174.516 176.117 -0.128 0.000 1.114 53 I CA -0.848 60.408 61.300 -0.073 0.000 1.038 53 I CB 2.329 40.285 38.000 -0.073 0.000 1.238 53 I HN 0.445 nan 8.210 nan 0.000 0.420 54 Y N 5.109 125.063 120.300 -0.576 0.000 2.513 54 Y HA 0.573 5.123 4.550 -0.000 0.000 0.340 54 Y C -1.470 174.169 175.900 -0.436 0.000 1.055 54 Y CA -0.984 56.783 58.100 -0.556 0.000 1.020 54 Y CB 1.824 39.666 38.460 -1.030 0.000 1.301 54 Y HN 0.762 nan 8.280 nan 0.000 0.453 55 N N 0.046 118.191 118.700 -0.925 0.000 2.321 55 N HA 0.353 5.093 4.740 -0.000 0.000 0.290 55 N C -0.277 174.583 175.510 -1.084 0.000 1.212 55 N CA -0.268 52.306 53.050 -0.793 0.000 0.767 55 N CB 1.838 40.092 38.487 -0.388 0.000 1.494 55 N HN 0.423 nan 8.380 nan 0.000 0.479 56 S N -0.336 115.054 115.700 -0.517 0.000 2.555 56 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 56 S C 1.064 175.543 174.600 -0.201 0.000 0.978 56 S CA 0.623 58.682 58.200 -0.236 0.000 0.934 56 S CB -0.501 62.700 63.200 0.002 0.000 0.766 56 S HN 0.393 nan 8.310 nan 0.000 0.533 57 V N 1.475 121.250 119.914 -0.231 0.000 2.341 57 V HA 0.190 4.309 4.120 -0.000 0.000 0.240 57 V C 2.905 178.900 176.094 -0.164 0.000 1.035 57 V CA 1.515 63.721 62.300 -0.157 0.000 1.033 57 V CB -1.458 30.286 31.823 -0.132 0.000 0.678 57 V HN 0.587 nan 8.190 nan 0.000 0.464 58 G N -1.045 107.629 108.800 -0.210 0.000 2.421 58 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 58 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 58 G C 0.819 175.612 174.900 -0.179 0.000 1.143 58 G CA 0.595 45.588 45.100 -0.178 0.000 0.784 58 G HN 0.532 nan 8.290 nan 0.000 0.541 59 K N -0.834 119.395 120.400 -0.284 0.000 3.150 59 K HA -0.180 4.140 4.320 -0.000 0.000 0.267 59 K C 0.077 176.673 176.600 -0.007 0.000 1.028 59 K CA 0.507 56.706 56.287 -0.146 0.000 0.753 59 K CB -0.871 31.605 32.500 -0.040 0.000 1.288 59 K HN 0.452 nan 8.250 nan 0.000 0.473 60 R N 1.456 121.920 120.500 -0.060 0.000 2.502 60 R HA 0.299 4.639 4.340 -0.000 0.000 0.298 60 R C -1.510 174.882 176.300 0.155 0.000 1.018 60 R CA -0.882 55.241 56.100 0.038 0.000 0.899 60 R CB 0.971 31.254 30.300 -0.028 0.000 1.181 60 R HN 0.106 nan 8.270 nan 0.000 0.444 61 L N 3.183 124.578 121.223 0.287 0.000 2.264 61 L HA 0.474 4.813 4.340 -0.000 0.000 0.289 61 L C -1.136 175.862 176.870 0.214 0.000 1.044 61 L CA 0.356 55.389 54.840 0.322 0.000 0.807 61 L CB 1.668 43.932 42.059 0.342 0.000 1.192 61 L HN 0.509 nan 8.230 nan 0.000 0.425 62 S N 3.516 119.309 115.700 0.155 0.000 2.536 62 S HA 0.976 5.446 4.470 -0.000 0.000 0.298 62 S C -0.863 173.807 174.600 0.117 0.000 1.083 62 S CA -0.362 57.906 58.200 0.113 0.000 0.995 62 S CB 1.827 65.061 63.200 0.056 0.000 1.058 62 S HN 0.962 nan 8.310 nan 0.000 0.488 63 A N 1.693 124.572 122.820 0.099 0.000 2.520 63 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 63 A C -1.371 176.241 177.584 0.045 0.000 1.051 63 A CA -0.710 51.375 52.037 0.080 0.000 0.690 63 A CB 1.189 20.243 19.000 0.090 0.000 1.281 63 A HN 0.737 nan 8.150 nan 0.000 0.402 64 V N 0.198 120.131 119.914 0.032 0.000 2.789 64 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 64 V C -0.589 175.470 176.094 -0.058 0.000 1.073 64 V CA -0.820 61.492 62.300 0.020 0.000 0.921 64 V CB 1.536 33.409 31.823 0.084 0.000 1.009 64 V HN 0.790 nan 8.190 nan 0.000 0.426 65 V N 2.611 122.468 119.914 -0.095 0.000 2.638 65 V HA 0.843 4.962 4.120 -0.000 0.000 0.306 65 V C -0.056 176.044 176.094 0.010 0.000 1.052 65 V CA -0.169 62.038 62.300 -0.154 0.000 0.885 65 V CB 1.873 33.433 31.823 -0.439 0.000 0.999 65 V HN 1.178 nan 8.190 nan 0.000 0.424 66 S N 3.872 119.548 115.700 -0.039 0.000 2.595 66 S HA 0.856 5.326 4.470 -0.000 0.000 0.281 66 S C -1.561 172.942 174.600 -0.160 0.000 1.117 66 S CA -0.672 57.544 58.200 0.026 0.000 0.873 66 S CB 2.027 65.259 63.200 0.054 0.000 1.108 66 S HN 0.430 nan 8.310 nan 0.000 0.477 67 Y N 0.718 121.075 120.300 0.095 0.000 2.549 67 Y HA 0.498 5.047 4.550 -0.000 0.000 0.339 67 Y C -1.749 174.165 175.900 0.023 0.000 1.053 67 Y CA -2.011 56.114 58.100 0.041 0.000 1.105 67 Y CB 1.561 40.060 38.460 0.065 0.000 1.258 67 Y HN 0.445 nan 8.280 nan 0.000 0.478 68 P HA -0.212 nan 4.420 nan 0.000 0.216 68 P C 0.926 178.278 177.300 0.087 0.000 1.150 68 P CA 1.882 65.037 63.100 0.091 0.000 0.843 68 P CB 0.130 31.874 31.700 0.074 0.000 0.787 69 N N -0.578 118.182 118.700 0.100 0.000 2.635 69 N HA -0.076 4.664 4.740 -0.000 0.000 0.191 69 N C 1.336 176.891 175.510 0.075 0.000 1.155 69 N CA 1.505 54.596 53.050 0.069 0.000 0.927 69 N CB -1.175 37.338 38.487 0.044 0.000 0.976 69 N HN 0.281 nan 8.380 nan 0.000 0.448 70 G N -0.655 108.204 108.800 0.098 0.000 2.241 70 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.244 70 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.244 70 G C -0.260 174.703 174.900 0.105 0.000 0.998 70 G CA 0.197 45.348 45.100 0.085 0.000 0.621 70 G HN 0.608 nan 8.290 nan 0.000 0.519 71 D N 1.468 121.945 120.400 0.129 0.000 2.493 71 D HA 0.460 5.100 4.640 -0.000 0.000 0.240 71 D C 0.517 176.945 176.300 0.214 0.000 1.142 71 D CA 1.388 55.478 54.000 0.150 0.000 0.872 71 D CB 0.857 41.740 40.800 0.138 0.000 1.173 71 D HN 0.826 nan 8.370 nan 0.000 0.467 72 S N 1.823 117.634 115.700 0.185 0.000 2.536 72 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 72 S C -1.246 173.464 174.600 0.182 0.000 1.134 72 S CA -0.844 57.468 58.200 0.187 0.000 0.897 72 S CB 1.738 65.011 63.200 0.122 0.000 1.094 72 S HN 0.506 nan 8.310 nan 0.000 0.473 73 A N 2.130 125.064 122.820 0.190 0.000 2.355 73 A HA 0.871 5.191 4.320 -0.000 0.000 0.317 73 A C -0.201 177.430 177.584 0.079 0.000 1.094 73 A CA -0.710 51.422 52.037 0.158 0.000 0.764 73 A CB 1.638 20.788 19.000 0.250 0.000 1.230 73 A HN 0.855 nan 8.150 nan 0.000 0.448 74 T N 0.688 115.290 114.554 0.079 0.000 2.907 74 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 74 T C -1.186 173.560 174.700 0.076 0.000 1.043 74 T CA -0.465 61.673 62.100 0.063 0.000 1.003 74 T CB 1.649 70.552 68.868 0.059 0.000 1.084 74 T HN 1.069 nan 8.240 nan 0.000 0.483 75 V N 1.377 121.338 119.914 0.078 0.000 3.048 75 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 75 V C -1.476 174.688 176.094 0.116 0.000 1.214 75 V CA -0.327 62.034 62.300 0.101 0.000 0.984 75 V CB 2.587 34.474 31.823 0.106 0.000 1.054 75 V HN 0.940 nan 8.190 nan 0.000 0.430 76 S N 4.084 119.869 115.700 0.141 0.000 2.536 76 S HA 0.759 5.228 4.470 -0.000 0.000 0.271 76 S C -2.086 172.658 174.600 0.240 0.000 1.134 76 S CA -0.430 57.864 58.200 0.157 0.000 0.897 76 S CB 1.773 65.031 63.200 0.098 0.000 1.094 76 S HN 0.828 nan 8.310 nan 0.000 0.473 77 Y N 1.613 121.965 120.300 0.088 0.000 2.441 77 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 77 Y C -1.601 174.359 175.900 0.100 0.000 1.061 77 Y CA -0.983 57.168 58.100 0.086 0.000 1.032 77 Y CB 1.146 39.660 38.460 0.091 0.000 1.266 77 Y HN 0.523 nan 8.280 nan 0.000 0.441 78 D N 4.842 124.981 120.400 -0.434 0.000 2.339 78 D HA 0.411 5.051 4.640 -0.000 0.000 0.256 78 D C -1.037 174.944 176.300 -0.530 0.000 1.214 78 D CA 0.665 54.455 54.000 -0.350 0.000 0.877 78 D CB 1.591 42.235 40.800 -0.259 0.000 1.111 78 D HN 0.367 nan 8.370 nan 0.000 0.478 79 V N 2.631 122.451 119.914 -0.157 0.000 2.924 79 V HA 0.151 4.271 4.120 -0.000 0.000 0.300 79 V C -1.747 174.425 176.094 0.129 0.000 1.227 79 V CA -0.848 61.431 62.300 -0.034 0.000 0.954 79 V CB 2.577 34.462 31.823 0.103 0.000 1.055 79 V HN 0.324 nan 8.190 nan 0.000 0.429 80 D N 5.291 125.737 120.400 0.076 0.000 2.456 80 D HA 0.332 4.972 4.640 -0.000 0.000 0.219 80 D C 1.102 177.433 176.300 0.053 0.000 1.126 80 D CA -0.132 53.925 54.000 0.095 0.000 0.890 80 D CB 1.184 41.989 40.800 0.007 0.000 1.025 80 D HN 0.568 nan 8.370 nan 0.000 0.511 81 L N 2.252 123.523 121.223 0.080 0.000 2.353 81 L HA -0.111 4.229 4.340 -0.000 0.000 0.220 81 L C 1.369 178.223 176.870 -0.028 0.000 1.133 81 L CA 0.527 55.373 54.840 0.010 0.000 0.798 81 L CB -0.035 41.959 42.059 -0.107 0.000 0.922 81 L HN 0.281 nan 8.230 nan 0.000 0.445 82 D N 0.211 120.483 120.400 -0.213 0.000 2.221 82 D HA -0.156 4.483 4.640 -0.000 0.000 0.204 82 D C 1.660 177.598 176.300 -0.604 0.000 0.982 82 D CA 0.985 54.483 54.000 -0.837 0.000 0.857 82 D CB -0.063 40.322 40.800 -0.691 0.000 0.934 82 D HN 0.250 nan 8.370 nan 0.000 0.475 83 N N -0.828 117.731 118.700 -0.234 0.000 2.280 83 N HA 0.034 4.774 4.740 -0.000 0.000 0.192 83 N C 1.204 176.716 175.510 0.004 0.000 1.109 83 N CA 0.092 53.077 53.050 -0.109 0.000 0.855 83 N CB 1.197 39.642 38.487 -0.071 0.000 0.974 83 N HN 0.103 nan 8.380 nan 0.000 0.482 84 V N -0.124 119.820 119.914 0.050 0.000 2.854 84 V HA 0.266 4.386 4.120 -0.000 0.000 0.236 84 V C 0.842 177.038 176.094 0.170 0.000 1.157 84 V CA 0.358 62.722 62.300 0.107 0.000 1.187 84 V CB 0.552 32.438 31.823 0.107 0.000 0.949 84 V HN 0.010 nan 8.190 nan 0.000 0.488 85 L N 2.267 123.638 121.223 0.246 0.000 2.360 85 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 85 L C -2.241 174.899 176.870 0.452 0.000 1.057 85 L CA -1.791 53.225 54.840 0.293 0.000 0.803 85 L CB 1.661 43.887 42.059 0.279 0.000 1.207 85 L HN 0.127 nan 8.230 nan 0.000 0.445 86 P HA -0.016 nan 4.420 nan 0.000 0.272 86 P C 0.024 177.310 177.300 -0.024 0.000 1.240 86 P CA -0.217 63.014 63.100 0.219 0.000 0.791 86 P CB 0.763 32.539 31.700 0.128 0.000 0.978 87 E N 0.559 120.491 120.200 -0.447 0.000 2.106 87 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 87 E C -0.363 175.845 176.600 -0.655 0.000 0.984 87 E CA 0.889 56.546 56.400 -1.239 0.000 0.806 87 E CB -0.019 28.961 29.700 -1.200 0.000 0.750 87 E HN 0.398 nan 8.360 nan 0.000 0.458 88 W N 0.472 121.622 121.300 -0.249 0.000 2.606 88 W HA 0.453 5.113 4.660 -0.000 0.000 0.332 88 W C -0.586 175.884 176.519 -0.081 0.000 1.052 88 W CA -0.769 56.489 57.345 -0.145 0.000 1.223 88 W CB 1.747 31.095 29.460 -0.188 0.000 1.383 88 W HN -0.106 nan 8.180 nan 0.000 0.524 89 V N -0.038 119.995 119.914 0.198 0.000 3.188 89 V HA 0.683 4.803 4.120 -0.000 0.000 0.305 89 V C -0.735 175.406 176.094 0.079 0.000 1.232 89 V CA -1.798 60.557 62.300 0.092 0.000 1.043 89 V CB 2.066 33.907 31.823 0.029 0.000 1.068 89 V HN 0.638 nan 8.190 nan 0.000 0.439 90 R N 0.215 120.720 120.500 0.009 0.000 2.856 90 R HA 0.921 5.261 4.340 -0.000 0.000 0.258 90 R C -1.018 175.182 176.300 -0.166 0.000 1.066 90 R CA -0.508 55.575 56.100 -0.029 0.000 1.045 90 R CB 2.216 32.494 30.300 -0.036 0.000 1.178 90 R HN 1.080 nan 8.270 nan 0.000 0.499 91 V N -1.835 117.961 119.914 -0.196 0.000 2.914 91 V HA 1.005 5.124 4.120 -0.000 0.000 0.314 91 V C -0.245 175.659 176.094 -0.316 0.000 1.084 91 V CA -0.475 61.575 62.300 -0.416 0.000 0.963 91 V CB 1.773 33.316 31.823 -0.467 0.000 1.025 91 V HN 0.921 nan 8.190 nan 0.000 0.432 92 G N 1.823 110.113 108.800 -0.850 0.000 2.600 92 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 92 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 92 G C -1.940 172.379 174.900 -0.969 0.000 1.387 92 G CA -1.010 43.623 45.100 -0.778 0.000 0.781 92 G HN 0.889 nan 8.290 nan 0.000 0.482 93 L N 0.419 121.193 121.223 -0.748 0.000 2.334 93 L HA 0.796 5.136 4.340 -0.000 0.000 0.273 93 L C 0.087 176.905 176.870 -0.086 0.000 1.013 93 L CA -0.900 53.620 54.840 -0.534 0.000 0.816 93 L CB 2.107 43.640 42.059 -0.878 0.000 1.278 93 L HN 0.553 nan 8.230 nan 0.000 0.431 94 S N 1.161 116.827 115.700 -0.056 0.000 2.549 94 S HA 0.932 5.402 4.470 -0.000 0.000 0.280 94 S C -1.248 173.273 174.600 -0.130 0.000 1.109 94 S CA -0.257 57.893 58.200 -0.084 0.000 0.905 94 S CB 1.947 65.028 63.200 -0.199 0.000 1.081 94 S HN 0.793 nan 8.310 nan 0.000 0.477 95 A N 1.970 124.721 122.820 -0.115 0.000 2.606 95 A HA 0.906 5.226 4.320 -0.000 0.000 0.293 95 A C -0.712 176.835 177.584 -0.062 0.000 1.082 95 A CA -0.453 51.536 52.037 -0.080 0.000 0.685 95 A CB 1.418 20.375 19.000 -0.073 0.000 1.284 95 A HN 1.571 nan 8.150 nan 0.000 0.408 96 S N -0.518 115.163 115.700 -0.031 0.000 2.618 96 S HA 0.918 5.387 4.470 -0.000 0.000 0.277 96 S C -0.391 174.209 174.600 0.000 0.000 1.138 96 S CA 0.059 58.244 58.200 -0.025 0.000 0.844 96 S CB 1.548 64.730 63.200 -0.029 0.000 1.127 96 S HN 2.015 nan 8.310 nan 0.000 0.474 97 T N -1.806 112.744 114.554 -0.007 0.000 2.916 97 T HA 0.898 5.247 4.350 -0.000 0.000 0.292 97 T C 0.406 175.092 174.700 -0.024 0.000 1.064 97 T CA -0.268 61.834 62.100 0.002 0.000 1.011 97 T CB 1.311 70.185 68.868 0.011 0.000 1.152 97 T HN 1.154 nan 8.240 nan 0.000 0.510 98 G N 0.155 108.933 108.800 -0.036 0.000 3.392 98 G HA2 0.476 4.436 3.960 -0.000 0.000 0.185 98 G HA3 0.476 4.436 3.960 -0.000 0.000 0.185 98 G C 0.216 175.061 174.900 -0.091 0.000 1.206 98 G CA -0.689 44.369 45.100 -0.070 0.000 0.776 98 G HN 0.570 nan 8.290 nan 0.000 0.697 99 L N -0.182 120.957 121.223 -0.140 0.000 2.093 99 L HA 0.247 4.587 4.340 -0.000 0.000 0.208 99 L C 0.762 177.417 176.870 -0.357 0.000 1.085 99 L CA 0.700 55.397 54.840 -0.238 0.000 0.755 99 L CB -1.047 40.853 42.059 -0.265 0.000 0.904 99 L HN 0.304 nan 8.230 nan 0.000 0.435 100 Y N -0.325 119.892 120.300 -0.140 0.000 2.432 100 Y HA 0.485 5.035 4.550 -0.000 0.000 0.322 100 Y C 0.658 176.538 175.900 -0.033 0.000 1.246 100 Y CA -0.855 57.211 58.100 -0.058 0.000 1.268 100 Y CB 0.846 39.296 38.460 -0.017 0.000 1.276 100 Y HN -0.035 nan 8.280 nan 0.000 0.499 101 K N 0.060 120.570 120.400 0.183 0.000 2.522 101 K HA 0.750 5.069 4.320 -0.000 0.000 0.275 101 K C -1.827 174.844 176.600 0.120 0.000 1.006 101 K CA -1.064 55.288 56.287 0.108 0.000 0.890 101 K CB 3.208 35.739 32.500 0.052 0.000 1.475 101 K HN 0.755 nan 8.250 nan 0.000 0.441 102 E N -0.222 120.032 120.200 0.089 0.000 2.396 102 E HA 0.149 4.499 4.350 -0.000 0.000 0.280 102 E C -1.320 175.324 176.600 0.074 0.000 1.065 102 E CA -1.002 55.451 56.400 0.088 0.000 0.831 102 E CB 1.317 31.082 29.700 0.108 0.000 1.272 102 E HN 0.719 nan 8.360 nan 0.000 0.443 103 T N -0.212 114.389 114.554 0.078 0.000 2.918 103 T HA 0.341 4.690 4.350 -0.000 0.000 0.302 103 T C -0.047 174.712 174.700 0.098 0.000 1.045 103 T CA -0.483 61.661 62.100 0.074 0.000 1.114 103 T CB 0.151 69.066 68.868 0.079 0.000 0.965 103 T HN 0.535 nan 8.240 nan 0.000 0.540 104 N N 1.000 119.744 118.700 0.073 0.000 2.757 104 N HA 0.249 4.989 4.740 -0.000 0.000 0.296 104 N C -1.121 174.420 175.510 0.051 0.000 1.874 104 N CA -0.490 52.602 53.050 0.071 0.000 0.885 104 N CB 1.012 39.510 38.487 0.018 0.000 1.242 104 N HN 0.582 nan 8.380 nan 0.000 0.488 105 T N 1.276 115.894 114.554 0.107 0.000 2.771 105 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 105 T C 0.112 174.890 174.700 0.131 0.000 0.954 105 T CA -0.205 61.941 62.100 0.077 0.000 1.045 105 T CB 1.079 70.003 68.868 0.094 0.000 0.917 105 T HN 0.088 nan 8.240 nan 0.000 0.484 106 I N 4.686 125.276 120.570 0.033 0.000 2.339 106 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 106 I C 0.480 176.703 176.117 0.176 0.000 0.994 106 I CA -0.501 60.861 61.300 0.105 0.000 1.191 106 I CB 1.449 39.396 38.000 -0.088 0.000 1.343 106 I HN 0.553 nan 8.210 nan 0.000 0.458 107 L N 4.610 126.021 121.223 0.314 0.000 2.354 107 L HA 0.089 4.428 4.340 -0.000 0.000 0.212 107 L C 0.828 178.011 176.870 0.521 0.000 1.091 107 L CA 0.745 55.795 54.840 0.350 0.000 0.828 107 L CB -0.151 42.041 42.059 0.221 0.000 0.973 107 L HN 0.804 nan 8.230 nan 0.000 0.461 108 S N -2.862 113.188 115.700 0.583 0.000 2.552 108 S HA 0.519 4.989 4.470 -0.000 0.000 0.272 108 S C -2.116 172.930 174.600 0.744 0.000 1.150 108 S CA -0.786 57.760 58.200 0.576 0.000 0.849 108 S CB 1.400 64.799 63.200 0.331 0.000 1.113 108 S HN 0.087 nan 8.310 nan 0.000 0.458 109 W N 2.612 124.201 121.300 0.481 0.000 3.775 109 W HA 0.637 5.297 4.660 -0.000 0.000 0.315 109 W C -1.304 175.442 176.519 0.377 0.000 1.169 109 W CA -0.173 57.487 57.345 0.526 0.000 1.266 109 W CB 1.332 31.218 29.460 0.710 0.000 1.269 109 W HN 1.271 nan 8.180 nan 0.000 0.471 110 S N 4.056 119.830 115.700 0.124 0.000 2.634 110 S HA 0.909 5.379 4.470 -0.000 0.000 0.296 110 S C -1.537 172.770 174.600 -0.488 0.000 1.104 110 S CA -0.702 57.269 58.200 -0.381 0.000 0.920 110 S CB 2.943 66.036 63.200 -0.179 0.000 1.111 110 S HN 0.648 nan 8.310 nan 0.000 0.493 111 F N 0.314 119.586 119.950 -1.130 0.000 2.615 111 F HA 0.607 5.134 4.527 -0.000 0.000 0.312 111 F C -1.331 174.112 175.800 -0.596 0.000 1.119 111 F CA 0.000 57.462 58.000 -0.897 0.000 0.979 111 F CB 1.988 40.186 39.000 -1.338 0.000 1.266 111 F HN 0.740 nan 8.300 nan 0.000 0.444 112 T N 3.745 117.725 114.554 -0.958 0.000 2.848 112 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 112 T C -1.164 173.038 174.700 -0.830 0.000 0.995 112 T CA -0.683 61.059 62.100 -0.595 0.000 0.970 112 T CB 1.659 70.370 68.868 -0.261 0.000 0.976 112 T HN 0.558 nan 8.240 nan 0.000 0.441 113 S N 2.332 117.780 115.700 -0.420 0.000 2.503 113 S HA 0.715 5.184 4.470 -0.000 0.000 0.301 113 S C -1.076 173.517 174.600 -0.011 0.000 1.087 113 S CA -0.761 57.376 58.200 -0.105 0.000 1.042 113 S CB 0.651 63.977 63.200 0.210 0.000 1.043 113 S HN 0.585 nan 8.310 nan 0.000 0.489 114 K N 2.387 122.800 120.400 0.021 0.000 2.468 114 K HA 0.573 4.892 4.320 -0.000 0.000 0.252 114 K C -1.930 174.677 176.600 0.012 0.000 0.932 114 K CA -0.703 55.587 56.287 0.005 0.000 0.794 114 K CB 1.838 34.320 32.500 -0.029 0.000 1.241 114 K HN 0.378 nan 8.250 nan 0.000 0.428 115 L N 3.521 124.738 121.223 -0.009 0.000 2.388 115 L HA 0.352 4.692 4.340 -0.000 0.000 0.267 115 L C -1.325 175.528 176.870 -0.029 0.000 0.995 115 L CA -0.256 54.559 54.840 -0.043 0.000 0.864 115 L CB 1.125 43.111 42.059 -0.121 0.000 1.216 115 L HN 0.421 nan 8.230 nan 0.000 0.430 116 K N 2.381 122.767 120.400 -0.024 0.000 2.240 116 K HA 0.575 4.895 4.320 -0.000 0.000 0.271 116 K C -0.060 176.528 176.600 -0.019 0.000 1.018 116 K CA -0.442 55.832 56.287 -0.021 0.000 0.874 116 K CB 1.411 33.892 32.500 -0.031 0.000 1.098 116 K HN 0.613 nan 8.250 nan 0.000 0.458 117 S N 1.069 116.762 115.700 -0.011 0.000 2.672 117 S HA 0.111 4.581 4.470 -0.000 0.000 0.276 117 S C 1.065 175.656 174.600 -0.014 0.000 1.207 117 S CA -0.919 57.279 58.200 -0.005 0.000 1.002 117 S CB 0.829 64.036 63.200 0.011 0.000 0.998 117 S HN 0.694 nan 8.310 nan 0.000 0.542 118 N N 1.220 119.915 118.700 -0.008 0.000 2.272 118 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 118 N C 1.232 176.732 175.510 -0.018 0.000 1.014 118 N CA 1.120 54.161 53.050 -0.015 0.000 0.870 118 N CB -0.522 37.961 38.487 -0.005 0.000 0.975 118 N HN 0.509 nan 8.380 nan 0.000 0.433 119 S N -0.176 115.522 115.700 -0.003 0.000 2.493 119 S HA -0.045 4.425 4.470 -0.000 0.000 0.243 119 S C 0.011 174.614 174.600 0.005 0.000 0.991 119 S CA 0.636 58.841 58.200 0.008 0.000 0.957 119 S CB -0.196 63.020 63.200 0.025 0.000 0.756 119 S HN 0.497 nan 8.310 nan 0.000 0.521 120 T N 1.267 115.800 114.554 -0.034 0.000 0.862 120 T HA -0.093 4.257 4.350 -0.000 0.000 0.744 120 T C -0.177 174.500 174.700 -0.038 0.000 0.985 120 T CA 0.081 62.116 62.100 -0.108 0.000 3.926 120 T CB -1.123 67.714 68.868 -0.051 0.000 2.226 120 T HN 0.529 nan 8.240 nan 0.000 0.399 121 H N -0.445 118.624 119.070 -0.002 0.000 3.898 121 H HA -0.144 4.412 4.556 -0.000 0.000 0.171 121 H C 0.870 176.199 175.328 0.002 0.000 0.920 121 H CA 1.747 57.793 56.048 -0.003 0.000 1.238 121 H CB -0.842 28.919 29.762 -0.001 0.000 0.997 121 H HN 0.839 nan 8.280 nan 0.000 0.380 122 E N 2.365 122.611 120.200 0.078 0.000 2.330 122 E HA 0.053 4.402 4.350 -0.000 0.000 0.210 122 E C 0.106 176.729 176.600 0.038 0.000 1.256 122 E CA 0.220 56.657 56.400 0.060 0.000 1.346 122 E CB -0.220 29.511 29.700 0.052 0.000 1.308 122 E HN 0.305 nan 8.360 nan 0.000 0.441 123 T N 2.047 116.621 114.554 0.033 0.000 2.765 123 T HA -0.047 4.303 4.350 -0.000 0.000 0.275 123 T C 0.278 175.001 174.700 0.039 0.000 1.007 123 T CA 0.127 62.242 62.100 0.024 0.000 1.175 123 T CB 0.022 68.902 68.868 0.020 0.000 0.993 123 T HN 0.096 nan 8.240 nan 0.000 0.510 124 N N 1.462 120.183 118.700 0.036 0.000 2.443 124 N HA 0.711 5.450 4.740 -0.000 0.000 0.295 124 N C -0.577 174.964 175.510 0.051 0.000 1.076 124 N CA -0.630 52.456 53.050 0.059 0.000 0.919 124 N CB 1.694 40.230 38.487 0.081 0.000 1.176 124 N HN 0.895 nan 8.380 nan 0.000 0.487 125 A N 0.850 123.713 122.820 0.072 0.000 2.574 125 A HA 0.706 5.026 4.320 -0.000 0.000 0.297 125 A C -1.817 175.831 177.584 0.108 0.000 1.062 125 A CA -0.537 51.538 52.037 0.064 0.000 0.686 125 A CB 1.130 20.144 19.000 0.024 0.000 1.285 125 A HN 0.527 nan 8.150 nan 0.000 0.403 126 L N 1.471 122.767 121.223 0.121 0.000 2.410 126 L HA 0.829 5.169 4.340 -0.000 0.000 0.270 126 L C -1.082 175.855 176.870 0.110 0.000 0.983 126 L CA -0.128 54.815 54.840 0.171 0.000 0.822 126 L CB 1.992 44.220 42.059 0.281 0.000 1.285 126 L HN 0.948 nan 8.230 nan 0.000 0.409 127 H N 4.077 123.118 119.070 -0.048 0.000 2.679 127 H HA 0.737 5.293 4.556 -0.000 0.000 0.360 127 H C -1.682 173.528 175.328 -0.197 0.000 1.105 127 H CA -0.650 55.279 56.048 -0.199 0.000 1.196 127 H CB 1.386 31.038 29.762 -0.183 0.000 1.636 127 H HN 0.512 nan 8.280 nan 0.000 0.531 128 F N 2.748 122.131 119.950 -0.946 0.000 2.613 128 F HA 0.628 5.155 4.527 -0.000 0.000 0.314 128 F C -1.552 173.500 175.800 -1.246 0.000 1.075 128 F CA -1.412 55.911 58.000 -1.128 0.000 0.945 128 F CB 1.817 40.090 39.000 -1.212 0.000 1.310 128 F HN 0.579 nan 8.300 nan 0.000 0.467 129 M N 3.174 122.284 119.600 -0.817 0.000 2.224 129 M HA 0.552 5.032 4.480 -0.000 0.000 0.281 129 M C -2.500 173.455 176.300 -0.574 0.000 1.025 129 M CA -0.371 54.594 55.300 -0.558 0.000 0.954 129 M CB 1.635 34.057 32.600 -0.298 0.000 1.639 129 M HN 0.673 nan 8.290 nan 0.000 0.461 130 F N 4.187 124.087 119.950 -0.084 0.000 2.347 130 F HA 0.429 4.956 4.527 -0.000 0.000 0.366 130 F C 0.869 176.529 175.800 -0.234 0.000 1.107 130 F CA -0.570 57.249 58.000 -0.302 0.000 1.058 130 F CB 0.803 39.438 39.000 -0.607 0.000 1.236 130 F HN 0.603 nan 8.300 nan 0.000 0.456 131 N N 1.782 120.458 118.700 -0.040 0.000 2.254 131 N HA 0.002 4.742 4.740 -0.000 0.000 0.190 131 N C -0.233 175.296 175.510 0.030 0.000 1.107 131 N CA 0.267 53.339 53.050 0.037 0.000 0.869 131 N CB 0.685 39.201 38.487 0.048 0.000 0.983 131 N HN 0.600 nan 8.380 nan 0.000 0.487 132 Q N -0.131 119.617 119.800 -0.086 0.000 2.268 132 Q HA 0.356 4.696 4.340 -0.000 0.000 0.266 132 Q C -1.916 174.013 176.000 -0.119 0.000 1.006 132 Q CA -0.397 55.411 55.803 0.008 0.000 0.824 132 Q CB 1.098 29.860 28.738 0.041 0.000 1.306 132 Q HN -0.117 nan 8.270 nan 0.000 0.424 133 F N 1.713 121.743 119.950 0.134 0.000 2.436 133 F HA 0.588 5.114 4.527 -0.000 0.000 0.340 133 F C 0.432 176.269 175.800 0.061 0.000 1.113 133 F CA -0.466 57.585 58.000 0.086 0.000 1.022 133 F CB 2.018 41.046 39.000 0.046 0.000 1.128 133 F HN 0.576 nan 8.300 nan 0.000 0.466 134 S N 1.811 117.628 115.700 0.195 0.000 2.690 134 S HA 0.409 4.879 4.470 -0.000 0.000 0.291 134 S C 0.972 175.635 174.600 0.105 0.000 1.138 134 S CA -0.995 57.279 58.200 0.123 0.000 1.013 134 S CB 1.855 65.104 63.200 0.082 0.000 1.053 134 S HN 0.704 nan 8.310 nan 0.000 0.539 135 K N 0.215 120.657 120.400 0.070 0.000 2.059 135 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 135 K C 0.104 176.725 176.600 0.034 0.000 1.050 135 K CA 2.090 58.404 56.287 0.046 0.000 0.927 135 K CB -0.212 32.307 32.500 0.032 0.000 0.714 135 K HN 0.741 nan 8.250 nan 0.000 0.447 136 D N 0.441 120.859 120.400 0.030 0.000 2.483 136 D HA 0.039 4.679 4.640 -0.000 0.000 0.281 136 D C -1.316 174.991 176.300 0.012 0.000 1.174 136 D CA -0.279 53.730 54.000 0.014 0.000 0.938 136 D CB 0.625 41.427 40.800 0.003 0.000 1.002 136 D HN -0.113 nan 8.370 nan 0.000 0.501 137 Q N 2.495 122.308 119.800 0.022 0.000 2.472 137 Q HA 0.178 4.518 4.340 -0.000 0.000 0.227 137 Q C 0.765 176.751 176.000 -0.022 0.000 1.156 137 Q CA -0.004 55.812 55.803 0.022 0.000 0.924 137 Q CB 0.613 29.380 28.738 0.049 0.000 1.354 137 Q HN 0.251 nan 8.270 nan 0.000 0.525 138 K N 1.616 121.982 120.400 -0.057 0.000 2.366 138 K HA -0.078 4.242 4.320 -0.000 0.000 0.198 138 K C 0.213 176.645 176.600 -0.280 0.000 1.044 138 K CA 1.058 57.251 56.287 -0.157 0.000 0.973 138 K CB 0.412 32.806 32.500 -0.177 0.000 0.767 138 K HN 0.632 nan 8.250 nan 0.000 0.475 139 D N 0.338 120.642 120.400 -0.160 0.000 2.319 139 D HA -0.007 4.633 4.640 -0.000 0.000 0.230 139 D C 0.164 176.388 176.300 -0.126 0.000 1.094 139 D CA 0.219 54.095 54.000 -0.205 0.000 0.856 139 D CB -0.056 40.752 40.800 0.014 0.000 0.915 139 D HN 0.035 nan 8.370 nan 0.000 0.517 140 L N 0.730 121.927 121.223 -0.044 0.000 2.381 140 L HA 0.434 4.774 4.340 -0.000 0.000 0.274 140 L C -0.461 176.442 176.870 0.055 0.000 0.988 140 L CA -0.960 53.882 54.840 0.002 0.000 0.824 140 L CB 2.395 44.426 42.059 -0.047 0.000 1.263 140 L HN -0.170 nan 8.230 nan 0.000 0.410 141 I N 4.764 125.375 120.570 0.068 0.000 2.301 141 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 141 I C -0.191 175.937 176.117 0.019 0.000 1.046 141 I CA -0.242 61.087 61.300 0.049 0.000 1.282 141 I CB 0.828 38.825 38.000 -0.006 0.000 1.409 141 I HN 0.327 nan 8.210 nan 0.000 0.484 142 L N 7.349 128.575 121.223 0.005 0.000 2.292 142 L HA 0.417 4.756 4.340 -0.000 0.000 0.284 142 L C -0.129 176.728 176.870 -0.021 0.000 1.065 142 L CA -0.414 54.415 54.840 -0.017 0.000 0.806 142 L CB 0.803 42.846 42.059 -0.026 0.000 1.175 142 L HN 0.589 nan 8.230 nan 0.000 0.431 143 Q N 1.574 121.356 119.800 -0.030 0.000 2.365 143 Q HA 0.568 4.908 4.340 -0.000 0.000 0.269 143 Q C 0.531 176.502 176.000 -0.049 0.000 1.061 143 Q CA -0.093 55.688 55.803 -0.037 0.000 0.816 143 Q CB 2.522 31.238 28.738 -0.036 0.000 1.325 143 Q HN 0.833 nan 8.270 nan 0.000 0.446 144 G N 2.455 111.226 108.800 -0.048 0.000 2.565 144 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.295 144 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.295 144 G C 0.082 174.954 174.900 -0.046 0.000 1.165 144 G CA 0.459 45.528 45.100 -0.051 0.000 0.977 144 G HN 0.715 nan 8.290 nan 0.000 0.546 145 D N 2.205 122.575 120.400 -0.050 0.000 2.339 145 D HA 0.470 5.110 4.640 -0.000 0.000 0.217 145 D C 1.397 177.667 176.300 -0.051 0.000 1.050 145 D CA 0.869 54.842 54.000 -0.045 0.000 0.856 145 D CB -0.109 40.665 40.800 -0.042 0.000 0.922 145 D HN 0.858 nan 8.370 nan 0.000 0.518 146 A N 1.145 123.928 122.820 -0.061 0.000 2.545 146 A HA 0.367 4.687 4.320 -0.000 0.000 0.253 146 A C 0.838 178.382 177.584 -0.066 0.000 1.074 146 A CA 0.188 52.179 52.037 -0.077 0.000 0.760 146 A CB -0.171 18.777 19.000 -0.086 0.000 1.005 146 A HN 0.163 nan 8.150 nan 0.000 0.506 147 T N -0.092 114.417 114.554 -0.074 0.000 2.916 147 T HA 0.835 5.184 4.350 -0.000 0.000 0.292 147 T C -0.159 174.494 174.700 -0.078 0.000 1.055 147 T CA -0.032 62.033 62.100 -0.058 0.000 1.009 147 T CB 1.711 70.558 68.868 -0.036 0.000 1.118 147 T HN 1.148 nan 8.240 nan 0.000 0.497 148 T N -2.729 111.802 114.554 -0.039 0.000 2.907 148 T HA 0.739 5.089 4.350 -0.000 0.000 0.290 148 T C 0.965 175.689 174.700 0.039 0.000 1.066 148 T CA -0.245 61.849 62.100 -0.010 0.000 1.012 148 T CB 1.175 70.075 68.868 0.053 0.000 1.184 148 T HN 2.097 nan 8.240 nan 0.000 0.522 149 G N 0.835 109.689 108.800 0.090 0.000 2.176 149 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 149 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 149 G C 0.130 175.071 174.900 0.068 0.000 0.986 149 G CA 0.002 45.153 45.100 0.086 0.000 0.643 149 G HN 1.453 nan 8.290 nan 0.000 0.522 150 T N 0.197 114.786 114.554 0.060 0.000 3.145 150 T HA 0.537 4.886 4.350 -0.000 0.000 0.348 150 T C 0.205 174.941 174.700 0.061 0.000 1.299 150 T CA 0.152 62.278 62.100 0.045 0.000 1.037 150 T CB 0.862 69.743 68.868 0.021 0.000 1.122 150 T HN 0.376 nan 8.240 nan 0.000 0.600 151 D N 1.687 122.127 120.400 0.068 0.000 3.017 151 D HA -0.178 4.462 4.640 -0.000 0.000 0.220 151 D C 1.264 177.631 176.300 0.111 0.000 1.141 151 D CA 1.111 55.159 54.000 0.080 0.000 0.848 151 D CB -1.519 39.325 40.800 0.074 0.000 1.102 151 D HN 1.171 nan 8.370 nan 0.000 0.427 152 G N -0.201 108.675 108.800 0.127 0.000 2.203 152 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.263 152 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.263 152 G C 0.163 175.246 174.900 0.305 0.000 1.012 152 G CA 0.715 45.926 45.100 0.187 0.000 0.749 152 G HN 0.445 nan 8.290 nan 0.000 0.512 153 N N -0.942 117.893 118.700 0.226 0.000 2.404 153 N HA 0.660 5.400 4.740 -0.000 0.000 0.297 153 N C -0.473 174.979 175.510 -0.097 0.000 1.163 153 N CA -0.840 52.311 53.050 0.168 0.000 0.864 153 N CB 1.673 40.215 38.487 0.093 0.000 1.247 153 N HN 0.259 nan 8.380 nan 0.000 0.510 154 L N 1.187 122.100 121.223 -0.517 0.000 2.265 154 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 154 L C -0.433 176.258 176.870 -0.298 0.000 1.033 154 L CA -0.183 54.276 54.840 -0.635 0.000 0.814 154 L CB 0.405 41.679 42.059 -1.308 0.000 1.203 154 L HN 0.295 nan 8.230 nan 0.000 0.423 155 E N 6.118 126.211 120.200 -0.178 0.000 2.089 155 E HA 0.157 4.507 4.350 -0.000 0.000 0.284 155 E C 0.664 177.195 176.600 -0.115 0.000 1.023 155 E CA -0.083 56.254 56.400 -0.104 0.000 0.819 155 E CB 1.574 31.241 29.700 -0.054 0.000 1.076 155 E HN 0.779 nan 8.360 nan 0.000 0.396 156 L N 1.541 122.696 121.223 -0.113 0.000 2.179 156 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 156 L C 1.264 178.086 176.870 -0.079 0.000 1.096 156 L CA 0.954 55.722 54.840 -0.119 0.000 0.779 156 L CB -0.006 41.970 42.059 -0.137 0.000 0.922 156 L HN 0.411 nan 8.230 nan 0.000 0.443 157 T N -2.991 111.531 114.554 -0.054 0.000 2.942 157 T HA 0.398 4.748 4.350 -0.000 0.000 0.289 157 T C 0.102 174.786 174.700 -0.027 0.000 1.044 157 T CA -0.996 61.081 62.100 -0.038 0.000 1.023 157 T CB 1.628 70.481 68.868 -0.025 0.000 1.123 157 T HN -0.075 nan 8.240 nan 0.000 0.512 158 R N 0.711 121.197 120.500 -0.023 0.000 2.538 158 R HA 0.383 4.723 4.340 -0.000 0.000 0.282 158 R C -0.786 175.510 176.300 -0.007 0.000 1.009 158 R CA -0.075 56.015 56.100 -0.017 0.000 1.063 158 R CB 0.292 30.582 30.300 -0.017 0.000 0.945 158 R HN 0.472 nan 8.270 nan 0.000 0.414 159 V N 2.226 122.137 119.914 -0.004 0.000 2.735 159 V HA 0.172 4.292 4.120 -0.000 0.000 0.310 159 V C 0.235 176.331 176.094 0.003 0.000 1.061 159 V CA -0.717 61.586 62.300 0.004 0.000 0.913 159 V CB 2.273 34.101 31.823 0.009 0.000 1.005 159 V HN 0.979 nan 8.190 nan 0.000 0.428 160 S N 2.229 117.932 115.700 0.005 0.000 2.614 160 S HA 0.164 4.634 4.470 -0.000 0.000 0.265 160 S C 1.492 176.097 174.600 0.008 0.000 1.303 160 S CA 0.153 58.356 58.200 0.005 0.000 1.000 160 S CB 1.249 64.451 63.200 0.004 0.000 0.935 160 S HN 1.110 nan 8.310 nan 0.000 0.551 161 S N 1.456 117.161 115.700 0.007 0.000 2.407 161 S HA -0.285 4.185 4.470 -0.000 0.000 0.235 161 S C 1.300 175.908 174.600 0.013 0.000 1.036 161 S CA 1.549 59.755 58.200 0.010 0.000 1.013 161 S CB -1.286 61.919 63.200 0.008 0.000 0.820 161 S HN 0.992 nan 8.310 nan 0.000 0.476 162 N N 1.526 120.233 118.700 0.012 0.000 2.515 162 N HA 0.260 4.999 4.740 -0.000 0.000 0.191 162 N C 1.109 176.630 175.510 0.018 0.000 1.182 162 N CA 0.620 53.679 53.050 0.014 0.000 0.879 162 N CB -0.709 37.785 38.487 0.013 0.000 0.984 162 N HN 0.612 nan 8.380 nan 0.000 0.453 163 G N -1.235 107.577 108.800 0.019 0.000 2.148 163 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 163 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 163 G C -0.069 174.845 174.900 0.024 0.000 0.981 163 G CA 0.366 45.480 45.100 0.023 0.000 0.670 163 G HN 0.660 nan 8.290 nan 0.000 0.528 164 S N 1.924 117.635 115.700 0.019 0.000 2.474 164 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 164 S C -1.612 172.998 174.600 0.018 0.000 1.227 164 S CA -1.020 57.192 58.200 0.019 0.000 1.050 164 S CB 1.119 64.328 63.200 0.015 0.000 0.939 164 S HN 0.269 nan 8.310 nan 0.000 0.490 165 P HA 0.159 nan 4.420 nan 0.000 0.271 165 P C -0.999 176.309 177.300 0.013 0.000 1.218 165 P CA -0.300 62.814 63.100 0.022 0.000 0.780 165 P CB 0.470 32.192 31.700 0.037 0.000 0.901 166 Q N 0.956 120.759 119.800 0.005 0.000 2.274 166 Q HA 0.528 4.867 4.340 -0.000 0.000 0.260 166 Q C 0.727 176.721 176.000 -0.009 0.000 0.974 166 Q CA -0.538 55.262 55.803 -0.005 0.000 0.876 166 Q CB 1.748 30.480 28.738 -0.011 0.000 1.297 166 Q HN 0.536 nan 8.270 nan 0.000 0.446 167 G N 0.109 108.897 108.800 -0.020 0.000 2.616 167 G HA2 0.281 4.241 3.960 -0.000 0.000 0.268 167 G HA3 0.281 4.241 3.960 -0.000 0.000 0.268 167 G C -0.209 174.670 174.900 -0.035 0.000 1.213 167 G CA -0.345 44.737 45.100 -0.030 0.000 0.926 167 G HN 0.659 nan 8.290 nan 0.000 0.523 168 S N -1.678 113.997 115.700 -0.041 0.000 3.549 168 S HA -0.175 4.295 4.470 -0.000 0.000 0.366 168 S C 0.447 175.025 174.600 -0.036 0.000 1.012 168 S CA 1.010 59.185 58.200 -0.042 0.000 1.141 168 S CB -1.410 61.763 63.200 -0.045 0.000 0.910 168 S HN 1.046 nan 8.310 nan 0.000 0.471 169 S N 0.261 115.942 115.700 -0.032 0.000 2.501 169 S HA 0.799 5.269 4.470 -0.000 0.000 0.301 169 S C -0.242 174.334 174.600 -0.040 0.000 1.096 169 S CA -0.277 57.903 58.200 -0.034 0.000 1.063 169 S CB 1.294 64.477 63.200 -0.027 0.000 1.042 169 S HN 0.729 nan 8.310 nan 0.000 0.494 170 V N 1.135 121.019 119.914 -0.049 0.000 2.925 170 V HA 1.036 5.156 4.120 -0.000 0.000 0.311 170 V C 0.206 176.258 176.094 -0.069 0.000 1.104 170 V CA -0.538 61.724 62.300 -0.063 0.000 0.954 170 V CB 1.236 33.014 31.823 -0.076 0.000 1.022 170 V HN 1.149 nan 8.190 nan 0.000 0.427 171 G N 2.101 110.852 108.800 -0.082 0.000 2.632 171 G HA2 0.780 4.740 3.960 -0.000 0.000 0.292 171 G HA3 0.780 4.740 3.960 -0.000 0.000 0.292 171 G C -1.610 173.235 174.900 -0.092 0.000 1.465 171 G CA -0.977 44.075 45.100 -0.081 0.000 0.824 171 G HN 0.821 nan 8.290 nan 0.000 0.509 172 R N -0.878 119.577 120.500 -0.076 0.000 2.752 172 R HA 0.831 5.171 4.340 -0.000 0.000 0.271 172 R C -1.097 175.175 176.300 -0.047 0.000 1.026 172 R CA -0.866 55.205 56.100 -0.049 0.000 0.901 172 R CB 2.375 32.692 30.300 0.028 0.000 1.243 172 R HN 1.048 nan 8.270 nan 0.000 0.463 173 A N 1.573 124.358 122.820 -0.058 0.000 2.381 173 A HA 0.701 5.021 4.320 -0.000 0.000 0.299 173 A C -1.580 176.018 177.584 0.023 0.000 1.049 173 A CA -0.545 51.473 52.037 -0.032 0.000 0.715 173 A CB 0.963 19.915 19.000 -0.081 0.000 1.222 173 A HN 0.368 nan 8.150 nan 0.000 0.428 174 L N 1.855 123.133 121.223 0.093 0.000 2.346 174 L HA 0.592 4.932 4.340 -0.000 0.000 0.274 174 L C -0.266 176.719 176.870 0.192 0.000 1.007 174 L CA -0.358 54.552 54.840 0.116 0.000 0.818 174 L CB 1.544 43.615 42.059 0.020 0.000 1.284 174 L HN 0.713 nan 8.230 nan 0.000 0.424 175 F N 0.907 120.894 119.950 0.061 0.000 2.471 175 F HA 0.090 4.617 4.527 -0.000 0.000 0.353 175 F C 0.970 176.744 175.800 -0.043 0.000 1.113 175 F CA 0.112 58.024 58.000 -0.146 0.000 1.262 175 F CB 0.582 39.238 39.000 -0.574 0.000 1.146 175 F HN 0.508 nan 8.300 nan 0.000 0.578 176 Y N 4.181 123.839 120.300 -1.070 0.000 2.163 176 Y HA 0.078 4.628 4.550 -0.000 0.000 0.288 176 Y C 1.289 176.891 175.900 -0.496 0.000 1.136 176 Y CA 1.353 59.051 58.100 -0.670 0.000 1.147 176 Y CB -0.473 37.611 38.460 -0.627 0.000 0.987 176 Y HN 0.602 nan 8.280 nan 0.000 0.509 177 A N 1.554 124.086 122.820 -0.480 0.000 2.440 177 A HA 0.290 4.610 4.320 -0.000 0.000 0.251 177 A C -2.402 175.244 177.584 0.104 0.000 1.089 177 A CA -1.399 50.615 52.037 -0.038 0.000 0.779 177 A CB -0.570 18.562 19.000 0.220 0.000 1.022 177 A HN 0.184 nan 8.150 nan 0.000 0.492 178 P HA 0.203 nan 4.420 nan 0.000 0.266 178 P C -0.742 176.835 177.300 0.462 0.000 1.193 178 P CA 0.096 63.327 63.100 0.219 0.000 0.770 178 P CB 0.480 32.239 31.700 0.098 0.000 0.836 179 V N 2.513 122.691 119.914 0.439 0.000 2.540 179 V HA 0.209 4.329 4.120 -0.000 0.000 0.302 179 V C 0.026 176.183 176.094 0.104 0.000 1.035 179 V CA -0.517 61.984 62.300 0.335 0.000 0.873 179 V CB 1.232 33.214 31.823 0.264 0.000 0.992 179 V HN 0.563 nan 8.190 nan 0.000 0.428 180 H N 3.593 122.416 119.070 -0.412 0.000 2.911 180 H HA 0.295 4.851 4.556 -0.000 0.000 0.273 180 H C 0.565 175.639 175.328 -0.424 0.000 1.157 180 H CA -0.434 54.992 56.048 -1.036 0.000 1.402 180 H CB 1.050 30.056 29.762 -1.259 0.000 1.463 180 H HN 0.649 nan 8.280 nan 0.000 0.475 181 I N 6.226 126.695 120.570 -0.169 0.000 3.462 181 I HA 0.070 4.240 4.170 -0.000 0.000 0.290 181 I C -0.338 175.879 176.117 0.168 0.000 1.236 181 I CA 0.163 61.502 61.300 0.065 0.000 1.418 181 I CB 0.212 38.281 38.000 0.115 0.000 1.102 181 I HN 0.555 nan 8.210 nan 0.000 0.441 182 W N -0.119 121.122 121.300 -0.098 0.000 3.074 182 W HA 0.644 5.304 4.660 -0.000 0.000 0.332 182 W C -1.395 174.971 176.519 -0.256 0.000 1.253 182 W CA -0.851 56.427 57.345 -0.111 0.000 1.180 182 W CB 0.848 30.321 29.460 0.022 0.000 1.445 182 W HN -0.108 nan 8.180 nan 0.000 0.573 183 E N 0.544 120.930 120.200 0.311 0.000 2.347 183 E HA 0.291 4.641 4.350 -0.000 0.000 0.285 183 E C 0.270 177.097 176.600 0.379 0.000 0.925 183 E CA -0.354 56.132 56.400 0.143 0.000 0.779 183 E CB 2.398 31.971 29.700 -0.211 0.000 1.233 183 E HN 0.399 nan 8.360 nan 0.000 0.414 184 S N 1.590 117.559 115.700 0.450 0.000 2.490 184 S HA -0.324 4.146 4.470 -0.000 0.000 0.291 184 S C 1.462 176.148 174.600 0.143 0.000 1.182 184 S CA 2.517 60.877 58.200 0.267 0.000 1.215 184 S CB -0.444 62.880 63.200 0.207 0.000 1.176 184 S HN 0.715 nan 8.310 nan 0.000 0.440 185 S N 0.414 116.181 115.700 0.112 0.000 2.575 185 S HA 0.621 5.090 4.470 -0.000 0.000 0.215 185 S C 0.288 174.913 174.600 0.041 0.000 0.966 185 S CA 0.099 58.339 58.200 0.066 0.000 0.911 185 S CB 0.168 63.407 63.200 0.065 0.000 0.780 185 S HN 0.596 nan 8.310 nan 0.000 0.514 186 A N 0.904 123.751 122.820 0.046 0.000 2.327 186 A HA 0.696 5.016 4.320 -0.000 0.000 0.283 186 A C 0.979 178.571 177.584 0.014 0.000 1.127 186 A CA -0.627 51.422 52.037 0.019 0.000 0.810 186 A CB 0.798 19.804 19.000 0.010 0.000 1.066 186 A HN 0.145 nan 8.150 nan 0.000 0.492 187 V N 1.778 121.689 119.914 -0.005 0.000 2.492 187 V HA 0.032 4.152 4.120 -0.000 0.000 0.241 187 V C 0.309 176.387 176.094 -0.027 0.000 1.041 187 V CA 1.195 63.483 62.300 -0.019 0.000 1.057 187 V CB 0.148 31.954 31.823 -0.028 0.000 0.711 187 V HN 0.602 nan 8.190 nan 0.000 0.468 188 V N 0.138 120.036 119.914 -0.026 0.000 2.577 188 V HA 0.852 4.972 4.120 -0.000 0.000 0.303 188 V C -0.407 175.683 176.094 -0.006 0.000 1.042 188 V CA -0.631 61.648 62.300 -0.034 0.000 0.872 188 V CB 1.289 33.079 31.823 -0.056 0.000 0.998 188 V HN 0.240 nan 8.190 nan 0.000 0.423 189 A N 3.462 126.297 122.820 0.026 0.000 2.342 189 A HA 0.983 5.303 4.320 -0.000 0.000 0.323 189 A C -0.120 177.514 177.584 0.084 0.000 1.125 189 A CA -0.270 51.824 52.037 0.095 0.000 0.785 189 A CB 1.644 20.768 19.000 0.205 0.000 1.221 189 A HN 1.447 nan 8.150 nan 0.000 0.463 190 S N 1.163 116.926 115.700 0.104 0.000 2.543 190 S HA 0.828 5.298 4.470 -0.000 0.000 0.273 190 S C -0.909 173.762 174.600 0.119 0.000 1.152 190 S CA -0.657 57.548 58.200 0.007 0.000 0.910 190 S CB 0.878 64.025 63.200 -0.089 0.000 1.105 190 S HN 1.764 nan 8.310 nan 0.000 0.465 191 F N 0.140 120.132 119.950 0.069 0.000 2.601 191 F HA 0.919 5.446 4.527 -0.000 0.000 0.309 191 F C -1.268 174.474 175.800 -0.096 0.000 1.089 191 F CA -0.911 57.037 58.000 -0.087 0.000 0.940 191 F CB 1.102 40.167 39.000 0.107 0.000 1.273 191 F HN 0.753 nan 8.300 nan 0.000 0.450 192 D N 1.176 121.524 120.400 -0.087 0.000 2.581 192 D HA 0.818 5.458 4.640 -0.000 0.000 0.232 192 D C -1.559 174.680 176.300 -0.102 0.000 1.143 192 D CA -0.915 53.062 54.000 -0.038 0.000 0.881 192 D CB 2.141 42.886 40.800 -0.091 0.000 1.500 192 D HN 0.980 nan 8.370 nan 0.000 0.458 193 A N 0.343 123.162 122.820 -0.002 0.000 2.549 193 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 193 A C -1.065 176.570 177.584 0.086 0.000 1.061 193 A CA -0.697 51.350 52.037 0.017 0.000 0.690 193 A CB 2.084 20.877 19.000 -0.345 0.000 1.287 193 A HN 0.504 nan 8.150 nan 0.000 0.402 194 T N 1.578 116.263 114.554 0.219 0.000 2.916 194 T HA 0.729 5.078 4.350 -0.000 0.000 0.298 194 T C -1.154 173.820 174.700 0.456 0.000 1.031 194 T CA -0.165 62.050 62.100 0.192 0.000 0.993 194 T CB 0.847 69.834 68.868 0.197 0.000 1.045 194 T HN 1.115 nan 8.240 nan 0.000 0.454 195 F N -0.368 119.683 119.950 0.168 0.000 2.613 195 F HA 0.817 5.344 4.527 -0.000 0.000 0.310 195 F C -0.228 175.687 175.800 0.192 0.000 1.085 195 F CA -1.136 57.024 58.000 0.267 0.000 0.945 195 F CB 1.129 40.273 39.000 0.241 0.000 1.298 195 F HN 0.515 nan 8.300 nan 0.000 0.455 196 T N 0.709 115.487 114.554 0.374 0.000 2.855 196 T HA 0.822 5.172 4.350 -0.000 0.000 0.281 196 T C -1.033 173.854 174.700 0.312 0.000 1.007 196 T CA -0.542 61.633 62.100 0.126 0.000 1.009 196 T CB 1.428 70.310 68.868 0.023 0.000 0.983 196 T HN 0.945 nan 8.240 nan 0.000 0.455 197 F N 1.399 121.454 119.950 0.174 0.000 2.613 197 F HA 0.828 5.354 4.527 -0.000 0.000 0.310 197 F C -1.791 174.116 175.800 0.179 0.000 1.085 197 F CA -1.945 56.184 58.000 0.215 0.000 0.945 197 F CB 1.551 40.737 39.000 0.309 0.000 1.298 197 F HN 0.594 nan 8.300 nan 0.000 0.455 198 L N 4.050 125.472 121.223 0.332 0.000 2.427 198 L HA 0.592 4.932 4.340 -0.000 0.000 0.264 198 L C -1.597 175.465 176.870 0.320 0.000 0.989 198 L CA -1.008 53.992 54.840 0.266 0.000 0.865 198 L CB 0.953 43.103 42.059 0.151 0.000 1.209 198 L HN 0.719 nan 8.230 nan 0.000 0.430 199 I N 4.930 125.754 120.570 0.422 0.000 2.297 199 I HA 0.367 4.536 4.170 -0.000 0.000 0.291 199 I C -0.007 176.227 176.117 0.196 0.000 1.033 199 I CA -0.209 61.281 61.300 0.315 0.000 1.253 199 I CB 0.772 39.004 38.000 0.387 0.000 1.396 199 I HN 0.568 nan 8.210 nan 0.000 0.476 200 K N 4.654 125.133 120.400 0.132 0.000 2.397 200 K HA 0.554 4.874 4.320 -0.000 0.000 0.253 200 K C -1.144 175.496 176.600 0.066 0.000 0.932 200 K CA -0.415 55.920 56.287 0.080 0.000 0.795 200 K CB 1.976 34.518 32.500 0.069 0.000 1.159 200 K HN 0.504 nan 8.250 nan 0.000 0.424 201 S N 3.375 119.102 115.700 0.046 0.000 2.521 201 S HA 0.517 4.987 4.470 -0.000 0.000 0.295 201 S C -2.164 172.460 174.600 0.040 0.000 1.098 201 S CA -1.521 56.711 58.200 0.053 0.000 0.999 201 S CB 1.347 64.584 63.200 0.061 0.000 1.034 201 S HN 0.583 nan 8.310 nan 0.000 0.483 202 P HA 0.291 nan 4.420 nan 0.000 0.261 202 P C -0.479 176.858 177.300 0.062 0.000 1.268 202 P CA 0.008 63.133 63.100 0.043 0.000 0.833 202 P CB 0.033 31.755 31.700 0.037 0.000 1.231 203 D N -0.496 119.963 120.400 0.099 0.000 2.411 203 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 203 D C 1.547 177.941 176.300 0.156 0.000 1.201 203 D CA -0.391 53.707 54.000 0.162 0.000 0.996 203 D CB 0.458 41.437 40.800 0.298 0.000 1.101 203 D HN -0.237 nan 8.370 nan 0.000 0.504 204 S N -0.780 115.056 115.700 0.227 0.000 2.392 204 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 204 S C 0.627 175.300 174.600 0.123 0.000 1.041 204 S CA 1.429 59.743 58.200 0.191 0.000 1.026 204 S CB -0.211 63.187 63.200 0.330 0.000 0.845 204 S HN 0.433 nan 8.310 nan 0.000 0.465 205 H N -0.722 118.362 119.070 0.023 0.000 3.086 205 H HA 0.319 4.875 4.556 -0.000 0.000 0.353 205 H C -3.319 172.012 175.328 0.006 0.000 1.134 205 H CA -1.849 54.140 56.048 -0.098 0.000 1.248 205 H CB 1.775 31.349 29.762 -0.313 0.000 1.878 205 H HN -0.060 nan 8.280 nan 0.000 0.527 206 P HA 0.484 nan 4.420 nan 0.000 0.274 206 P C -1.314 176.211 177.300 0.374 0.000 1.231 206 P CA -0.273 62.920 63.100 0.155 0.000 0.790 206 P CB 1.190 32.892 31.700 0.003 0.000 0.951 207 A N 1.074 124.059 122.820 0.275 0.000 2.608 207 A HA 0.431 4.751 4.320 -0.000 0.000 0.292 207 A C -0.272 177.396 177.584 0.140 0.000 1.066 207 A CA -0.399 51.781 52.037 0.239 0.000 0.676 207 A CB 0.799 19.875 19.000 0.128 0.000 1.277 207 A HN 0.469 nan 8.150 nan 0.000 0.413 208 D N -0.177 120.286 120.400 0.106 0.000 2.454 208 D HA 0.406 5.046 4.640 -0.000 0.000 0.219 208 D C 0.796 177.176 176.300 0.133 0.000 1.081 208 D CA 1.484 55.560 54.000 0.127 0.000 0.867 208 D CB 1.374 42.211 40.800 0.062 0.000 1.054 208 D HN 1.289 nan 8.370 nan 0.000 0.500 209 G N 0.636 109.499 108.800 0.104 0.000 2.346 209 G HA2 0.133 4.093 3.960 -0.000 0.000 0.294 209 G HA3 0.133 4.093 3.960 -0.000 0.000 0.294 209 G C -1.743 173.175 174.900 0.029 0.000 1.294 209 G CA -0.891 44.267 45.100 0.097 0.000 0.962 209 G HN 0.032 nan 8.290 nan 0.000 0.508 210 I N 0.342 120.906 120.570 -0.010 0.000 2.647 210 I HA 0.716 4.886 4.170 -0.000 0.000 0.295 210 I C 0.191 176.281 176.117 -0.045 0.000 1.078 210 I CA -0.951 60.306 61.300 -0.072 0.000 1.048 210 I CB 2.203 40.136 38.000 -0.112 0.000 1.239 210 I HN 1.134 nan 8.210 nan 0.000 0.421 211 A N 4.614 127.397 122.820 -0.062 0.000 2.449 211 A HA 0.717 5.037 4.320 -0.000 0.000 0.302 211 A C -1.466 176.138 177.584 0.033 0.000 1.048 211 A CA -0.417 51.647 52.037 0.044 0.000 0.708 211 A CB 1.449 20.479 19.000 0.049 0.000 1.274 211 A HN 0.571 nan 8.150 nan 0.000 0.410 212 F N 3.156 123.129 119.950 0.038 0.000 2.394 212 F HA 0.737 5.264 4.527 -0.000 0.000 0.340 212 F C -0.728 175.166 175.800 0.157 0.000 1.105 212 F CA -1.085 56.923 58.000 0.013 0.000 1.124 212 F CB 0.655 39.784 39.000 0.216 0.000 1.145 212 F HN 0.588 nan 8.300 nan 0.000 0.505 213 F N 5.017 124.330 119.950 -1.061 0.000 2.643 213 F HA 0.812 5.339 4.527 -0.000 0.000 0.314 213 F C -2.020 173.262 175.800 -0.862 0.000 1.096 213 F CA -1.767 55.781 58.000 -0.754 0.000 0.953 213 F CB 1.208 39.969 39.000 -0.399 0.000 1.345 213 F HN 0.274 nan 8.300 nan 0.000 0.468 214 I N 2.577 122.915 120.570 -0.387 0.000 2.478 214 I HA 0.578 4.748 4.170 -0.000 0.000 0.287 214 I C -0.754 175.366 176.117 0.006 0.000 1.042 214 I CA -0.575 60.547 61.300 -0.297 0.000 1.067 214 I CB 2.108 39.947 38.000 -0.269 0.000 1.233 214 I HN 0.881 nan 8.210 nan 0.000 0.431 215 S N 3.982 119.707 115.700 0.041 0.000 2.704 215 S HA 0.518 4.988 4.470 -0.000 0.000 0.296 215 S C -0.663 173.969 174.600 0.054 0.000 1.138 215 S CA -1.106 57.151 58.200 0.095 0.000 0.875 215 S CB 1.521 64.838 63.200 0.195 0.000 1.151 215 S HN 0.660 nan 8.310 nan 0.000 0.500 216 N N 0.486 119.217 118.700 0.052 0.000 2.292 216 N HA -0.035 4.704 4.740 -0.000 0.000 0.242 216 N C 1.052 176.579 175.510 0.028 0.000 1.243 216 N CA -0.096 52.981 53.050 0.044 0.000 0.851 216 N CB 0.142 38.649 38.487 0.033 0.000 1.093 216 N HN 0.714 nan 8.380 nan 0.000 0.450 217 I N 0.106 120.688 120.570 0.021 0.000 2.248 217 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 217 I C 1.395 177.486 176.117 -0.043 0.000 1.107 217 I CA 1.662 62.955 61.300 -0.012 0.000 1.373 217 I CB -0.379 37.603 38.000 -0.030 0.000 1.055 217 I HN 0.628 nan 8.210 nan 0.000 0.418 218 D N -0.024 120.353 120.400 -0.038 0.000 2.336 218 D HA -0.009 4.631 4.640 -0.000 0.000 0.228 218 D C 0.802 177.078 176.300 -0.040 0.000 1.120 218 D CA -0.009 53.961 54.000 -0.050 0.000 0.839 218 D CB -0.193 40.577 40.800 -0.049 0.000 0.932 218 D HN 0.062 nan 8.370 nan 0.000 0.509 219 S N 0.489 116.175 115.700 -0.022 0.000 2.552 219 S HA 0.264 4.734 4.470 -0.000 0.000 0.289 219 S C 0.188 174.762 174.600 -0.044 0.000 1.304 219 S CA -0.274 57.909 58.200 -0.029 0.000 1.063 219 S CB 0.263 63.471 63.200 0.013 0.000 0.848 219 S HN 0.445 nan 8.310 nan 0.000 0.499 220 S N 4.364 120.016 115.700 -0.079 0.000 2.632 220 S HA 0.584 5.054 4.470 -0.000 0.000 0.289 220 S C -0.408 174.114 174.600 -0.131 0.000 1.115 220 S CA -1.055 57.095 58.200 -0.084 0.000 0.889 220 S CB 0.607 63.767 63.200 -0.066 0.000 1.116 220 S HN 0.690 nan 8.310 nan 0.000 0.486 221 I N 2.386 122.881 120.570 -0.126 0.000 2.662 221 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 221 I C -2.166 173.872 176.117 -0.130 0.000 1.161 221 I CA -1.455 59.751 61.300 -0.157 0.000 1.415 221 I CB 0.134 38.059 38.000 -0.126 0.000 1.385 221 I HN 0.459 nan 8.210 nan 0.000 0.552 222 P HA 0.033 nan 4.420 nan 0.000 0.267 222 P C -0.697 176.557 177.300 -0.076 0.000 1.205 222 P CA -0.126 62.914 63.100 -0.101 0.000 0.765 222 P CB 0.398 32.037 31.700 -0.102 0.000 0.828 223 S N 2.327 117.994 115.700 -0.056 0.000 2.546 223 S HA 0.323 4.793 4.470 -0.000 0.000 0.290 223 S C 1.590 176.166 174.600 -0.039 0.000 1.290 223 S CA 0.676 58.849 58.200 -0.045 0.000 1.069 223 S CB -0.317 62.862 63.200 -0.036 0.000 0.846 223 S HN 0.941 nan 8.310 nan 0.000 0.495 224 G N 1.987 110.764 108.800 -0.039 0.000 2.176 224 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 224 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 224 G C 0.651 175.532 174.900 -0.032 0.000 0.979 224 G CA 0.257 45.338 45.100 -0.032 0.000 0.641 224 G HN 1.267 nan 8.290 nan 0.000 0.530 225 S N 0.741 116.414 115.700 -0.045 0.000 2.840 225 S HA 0.400 4.870 4.470 -0.000 0.000 0.235 225 S C 1.217 175.788 174.600 -0.049 0.000 0.968 225 S CA 0.990 59.162 58.200 -0.046 0.000 1.026 225 S CB -0.496 62.657 63.200 -0.079 0.000 0.788 225 S HN 1.550 nan 8.310 nan 0.000 0.487 226 T N -1.630 112.898 114.554 -0.043 0.000 2.652 226 T HA 0.581 4.931 4.350 -0.000 0.000 0.319 226 T C 1.279 175.961 174.700 -0.029 0.000 1.029 226 T CA 0.042 62.118 62.100 -0.040 0.000 0.990 226 T CB -0.185 68.658 68.868 -0.041 0.000 1.098 226 T HN 1.377 nan 8.240 nan 0.000 0.520 227 G N 1.608 110.390 108.800 -0.030 0.000 2.547 227 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.271 227 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.271 227 G C 0.674 175.573 174.900 -0.002 0.000 1.209 227 G CA 0.759 45.840 45.100 -0.032 0.000 0.959 227 G HN 1.250 nan 8.290 nan 0.000 0.563 228 R N 0.280 120.786 120.500 0.010 0.000 2.293 228 R HA 0.203 4.543 4.340 -0.000 0.000 0.219 228 R C 2.376 178.715 176.300 0.066 0.000 1.091 228 R CA 1.849 57.984 56.100 0.058 0.000 1.004 228 R CB -0.373 29.969 30.300 0.069 0.000 0.865 228 R HN 0.452 nan 8.270 nan 0.000 0.469 229 L N 0.570 121.821 121.223 0.047 0.000 2.492 229 L HA 0.172 4.512 4.340 -0.000 0.000 0.223 229 L C 0.752 177.657 176.870 0.059 0.000 1.132 229 L CA 0.240 55.126 54.840 0.077 0.000 0.850 229 L CB -0.139 41.953 42.059 0.054 0.000 0.966 229 L HN 0.256 nan 8.230 nan 0.000 0.454 230 L N -0.129 121.100 121.223 0.010 0.000 4.759 230 L HA -0.264 4.076 4.340 -0.000 0.000 0.419 230 L C 1.099 177.902 176.870 -0.111 0.000 1.093 230 L CA 0.212 55.040 54.840 -0.020 0.000 1.037 230 L CB -2.234 39.840 42.059 0.025 0.000 2.095 230 L HN 0.496 nan 8.230 nan 0.000 0.739 231 G N -0.858 107.863 108.800 -0.131 0.000 2.148 231 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 231 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 231 G C 0.603 175.276 174.900 -0.379 0.000 0.981 231 G CA 0.592 45.561 45.100 -0.218 0.000 0.670 231 G HN 0.404 nan 8.290 nan 0.000 0.528 232 L N -2.250 118.736 121.223 -0.396 0.000 2.547 232 L HA 0.495 4.835 4.340 -0.000 0.000 0.218 232 L C 0.652 176.907 176.870 -1.025 0.000 1.048 232 L CA 0.261 54.629 54.840 -0.786 0.000 0.859 232 L CB 0.234 41.825 42.059 -0.780 0.000 1.128 232 L HN 0.126 nan 8.230 nan 0.000 0.483 233 F N -0.164 119.703 119.950 -0.139 0.000 2.546 233 F HA 0.389 4.916 4.527 -0.000 0.000 0.320 233 F C -1.643 174.112 175.800 -0.076 0.000 1.076 233 F CA -2.086 55.858 58.000 -0.095 0.000 0.928 233 F CB 0.778 39.737 39.000 -0.068 0.000 1.189 233 F HN -0.279 nan 8.300 nan 0.000 0.465 234 P HA 0.012 nan 4.420 nan 0.000 0.236 234 P C -0.784 176.547 177.300 0.052 0.000 1.177 234 P CA 1.082 64.207 63.100 0.042 0.000 0.773 234 P CB 0.255 31.971 31.700 0.026 0.000 0.878 235 D N -2.210 118.242 120.400 0.086 0.000 2.865 235 D HA 0.382 5.022 4.640 -0.000 0.000 0.343 235 D C -0.600 175.716 176.300 0.026 0.000 1.372 235 D CA -0.749 53.277 54.000 0.044 0.000 0.862 235 D CB -0.276 40.537 40.800 0.022 0.000 1.425 235 D HN -0.196 nan 8.370 nan 0.000 0.501 236 A N -0.457 122.354 122.820 -0.016 0.000 2.500 236 A HA 0.297 4.616 4.320 -0.000 0.000 0.267 236 A C 0.168 177.700 177.584 -0.087 0.000 1.290 236 A CA -0.431 51.570 52.037 -0.059 0.000 0.928 236 A CB -0.897 18.083 19.000 -0.035 0.000 1.066 236 A HN 0.379 nan 8.150 nan 0.000 0.516 237 N N 0.000 118.656 118.700 -0.074 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667