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 2cwm_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFVF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SSDSHPADGI 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 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 D N 1.017 121.414 120.400 -0.005 0.000 2.361 2 D HA 0.438 5.077 4.640 -0.002 0.000 0.239 2 D C 0.052 176.363 176.300 0.018 0.000 1.200 2 D CA 0.808 54.800 54.000 -0.013 0.000 0.915 2 D CB 0.616 41.375 40.800 -0.068 0.000 1.170 2 D HN 0.404 nan 8.370 nan 0.000 0.444 3 T N 1.639 116.211 114.554 0.031 0.000 2.767 3 T HA 0.431 4.780 4.350 -0.002 0.000 0.284 3 T C 0.020 174.745 174.700 0.043 0.000 0.973 3 T CA -0.571 61.568 62.100 0.064 0.000 0.996 3 T CB 0.621 69.538 68.868 0.082 0.000 0.927 3 T HN 0.102 nan 8.240 nan 0.000 0.456 4 I N 3.844 124.451 120.570 0.062 0.000 2.436 4 I HA 0.447 4.615 4.170 -0.002 0.000 0.289 4 I C -0.369 175.820 176.117 0.120 0.000 1.010 4 I CA -0.878 60.428 61.300 0.010 0.000 1.098 4 I CB 1.794 39.603 38.000 -0.319 0.000 1.266 4 I HN 0.314 nan 8.210 nan 0.000 0.434 5 V N 5.194 125.164 119.914 0.094 0.000 2.495 5 V HA 0.895 5.014 4.120 -0.002 0.000 0.298 5 V C 0.068 176.232 176.094 0.117 0.000 1.031 5 V CA -0.410 61.968 62.300 0.129 0.000 0.871 5 V CB 1.785 33.677 31.823 0.115 0.000 0.988 5 V HN 0.931 nan 8.190 nan 0.000 0.432 6 A N 4.064 126.987 122.820 0.173 0.000 2.594 6 A HA 0.873 5.191 4.320 -0.002 0.000 0.295 6 A C -1.501 176.220 177.584 0.228 0.000 1.071 6 A CA -0.541 51.602 52.037 0.176 0.000 0.685 6 A CB 2.131 21.211 19.000 0.134 0.000 1.285 6 A HN 0.590 nan 8.150 nan 0.000 0.405 7 V N 2.269 122.350 119.914 0.278 0.000 2.357 7 V HA 0.419 4.538 4.120 -0.002 0.000 0.284 7 V C -0.164 176.035 176.094 0.174 0.000 1.018 7 V CA -0.346 62.101 62.300 0.246 0.000 0.841 7 V CB 1.183 33.202 31.823 0.326 0.000 0.991 7 V HN 0.970 nan 8.190 nan 0.000 0.437 8 E N 5.322 125.583 120.200 0.102 0.000 2.191 8 E HA 0.646 4.995 4.350 -0.002 0.000 0.278 8 E C -1.443 175.113 176.600 -0.072 0.000 0.972 8 E CA -0.973 55.449 56.400 0.038 0.000 0.804 8 E CB 1.871 31.610 29.700 0.064 0.000 1.110 8 E HN 0.333 nan 8.360 nan 0.000 0.394 9 L N 3.228 124.359 121.223 -0.153 0.000 2.272 9 L HA 0.255 4.594 4.340 -0.002 0.000 0.284 9 L C -0.666 176.177 176.870 -0.046 0.000 1.045 9 L CA -0.218 54.415 54.840 -0.346 0.000 0.842 9 L CB 0.801 42.499 42.059 -0.602 0.000 1.224 9 L HN 0.618 nan 8.230 nan 0.000 0.430 10 D N 1.177 121.558 120.400 -0.032 0.000 2.427 10 D HA 0.190 4.828 4.640 -0.002 0.000 0.226 10 D C 1.061 177.411 176.300 0.083 0.000 1.076 10 D CA -0.134 53.828 54.000 -0.063 0.000 0.849 10 D CB 1.407 41.983 40.800 -0.373 0.000 1.052 10 D HN 0.585 nan 8.370 nan 0.000 0.515 11 T N 0.951 115.647 114.554 0.237 0.000 3.081 11 T HA 0.026 4.375 4.350 -0.002 0.000 0.255 11 T C 0.598 175.498 174.700 0.334 0.000 1.113 11 T CA 0.250 62.515 62.100 0.275 0.000 1.082 11 T CB -0.135 68.890 68.868 0.262 0.000 0.939 11 T HN 0.350 nan 8.240 nan 0.000 0.506 12 Y N 2.628 123.025 120.300 0.162 0.000 2.326 12 Y HA 0.476 5.025 4.550 -0.002 0.000 0.331 12 Y C -3.038 172.918 175.900 0.093 0.000 0.962 12 Y CA -3.208 54.947 58.100 0.092 0.000 1.167 12 Y CB 1.958 40.450 38.460 0.054 0.000 1.148 12 Y HN -0.067 nan 8.280 nan 0.000 0.463 13 P HA 0.156 nan 4.420 nan 0.000 0.274 13 P C -1.295 175.860 177.300 -0.242 0.000 1.291 13 P CA 0.148 63.110 63.100 -0.229 0.000 0.815 13 P CB 0.141 31.692 31.700 -0.248 0.000 0.897 14 N N 1.272 119.992 118.700 0.034 0.000 3.083 14 N HA 0.057 4.796 4.740 -0.002 0.000 0.260 14 N C 1.197 176.709 175.510 0.004 0.000 1.163 14 N CA -0.213 52.896 53.050 0.098 0.000 1.060 14 N CB 0.039 38.624 38.487 0.164 0.000 1.345 14 N HN 0.323 nan 8.380 nan 0.000 0.515 15 T N -2.658 111.867 114.554 -0.048 0.000 2.929 15 T HA -0.203 4.145 4.350 -0.002 0.000 0.271 15 T C 1.315 175.985 174.700 -0.050 0.000 1.085 15 T CA 0.976 63.028 62.100 -0.080 0.000 1.125 15 T CB -0.102 68.709 68.868 -0.096 0.000 0.874 15 T HN 0.411 nan 8.240 nan 0.000 0.494 16 D N 2.424 122.811 120.400 -0.021 0.000 2.348 16 D HA -0.064 4.575 4.640 -0.002 0.000 0.216 16 D C 1.554 177.842 176.300 -0.021 0.000 0.970 16 D CA 0.469 54.459 54.000 -0.016 0.000 0.889 16 D CB -0.423 40.377 40.800 -0.001 0.000 0.912 16 D HN 0.774 nan 8.370 nan 0.000 0.524 17 I N -5.139 115.418 120.570 -0.022 0.000 3.833 17 I HA 0.602 4.771 4.170 -0.002 0.000 0.328 17 I C 1.051 177.137 176.117 -0.052 0.000 1.554 17 I CA -0.271 61.010 61.300 -0.032 0.000 1.116 17 I CB 0.847 38.835 38.000 -0.021 0.000 1.182 17 I HN -0.007 nan 8.210 nan 0.000 0.459 18 G N 0.429 109.189 108.800 -0.067 0.000 2.176 18 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.232 18 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.232 18 G C -0.216 174.600 174.900 -0.141 0.000 0.986 18 G CA -0.005 45.039 45.100 -0.094 0.000 0.643 18 G HN 0.469 nan 8.290 nan 0.000 0.522 19 D N 2.163 122.480 120.400 -0.139 0.000 2.423 19 D HA 0.387 5.026 4.640 -0.002 0.000 0.238 19 D C -1.209 174.860 176.300 -0.385 0.000 1.142 19 D CA -0.553 53.286 54.000 -0.269 0.000 0.884 19 D CB 1.088 41.824 40.800 -0.106 0.000 1.199 19 D HN 0.268 nan 8.370 nan 0.000 0.438 20 P HA 0.043 nan 4.420 nan 0.000 0.275 20 P C -0.045 176.809 177.300 -0.743 0.000 1.266 20 P CA -0.315 62.352 63.100 -0.722 0.000 0.793 20 P CB 0.443 31.534 31.700 -1.014 0.000 1.074 21 S N -1.181 114.067 115.700 -0.753 0.000 2.677 21 S HA 0.226 4.695 4.470 -0.002 0.000 0.246 21 S C -0.161 174.317 174.600 -0.203 0.000 1.005 21 S CA -0.375 57.617 58.200 -0.346 0.000 1.062 21 S CB -1.491 61.620 63.200 -0.149 0.000 0.778 21 S HN 0.463 nan 8.310 nan 0.000 0.461 22 Y N -3.839 116.489 120.300 0.047 0.000 2.609 22 Y HA 0.757 5.306 4.550 -0.002 0.000 0.336 22 Y C -3.466 172.594 175.900 0.268 0.000 1.129 22 Y CA -3.550 54.613 58.100 0.105 0.000 1.040 22 Y CB -0.278 38.236 38.460 0.090 0.000 1.310 22 Y HN -0.164 nan 8.280 nan 0.000 0.460 23 P HA 0.087 nan 4.420 nan 0.000 0.264 23 P C -0.818 176.847 177.300 0.610 0.000 1.179 23 P CA 1.004 64.331 63.100 0.379 0.000 0.763 23 P CB 0.142 31.935 31.700 0.155 0.000 0.806 24 H N 1.168 120.556 119.070 0.531 0.000 3.042 24 H HA 0.480 5.034 4.556 -0.002 0.000 0.346 24 H C -0.769 174.778 175.328 0.365 0.000 1.294 24 H CA -1.139 55.203 56.048 0.490 0.000 1.141 24 H CB 0.539 30.526 29.762 0.375 0.000 1.872 24 H HN 0.294 nan 8.280 nan 0.000 0.541 25 I N -0.277 120.450 120.570 0.262 0.000 2.498 25 I HA 0.861 5.029 4.170 -0.002 0.000 0.301 25 I C -0.014 176.206 176.117 0.172 0.000 0.984 25 I CA -0.685 60.632 61.300 0.028 0.000 1.204 25 I CB 1.921 39.830 38.000 -0.151 0.000 1.362 25 I HN 0.752 nan 8.210 nan 0.000 0.471 26 G N 5.246 114.123 108.800 0.128 0.000 2.690 26 G HA2 0.674 4.633 3.960 -0.002 0.000 0.293 26 G HA3 0.674 4.633 3.960 -0.002 0.000 0.293 26 G C -1.406 173.561 174.900 0.113 0.000 1.399 26 G CA -0.843 44.349 45.100 0.154 0.000 0.890 26 G HN 0.643 nan 8.290 nan 0.000 0.485 27 I N 1.343 121.960 120.570 0.078 0.000 2.362 27 I HA 0.280 4.448 4.170 -0.002 0.000 0.289 27 I C -1.101 175.026 176.117 0.016 0.000 0.994 27 I CA -0.715 60.634 61.300 0.080 0.000 1.158 27 I CB 1.913 39.971 38.000 0.097 0.000 1.315 27 I HN 0.190 nan 8.210 nan 0.000 0.451 28 D N 7.750 128.205 120.400 0.092 0.000 2.381 28 D HA 0.405 5.044 4.640 -0.002 0.000 0.235 28 D C -0.414 175.969 176.300 0.138 0.000 1.068 28 D CA -0.180 53.880 54.000 0.099 0.000 0.832 28 D CB 2.055 42.989 40.800 0.223 0.000 1.101 28 D HN 0.141 nan 8.370 nan 0.000 0.515 29 I N 2.587 123.200 120.570 0.072 0.000 2.371 29 I HA 0.146 4.315 4.170 -0.002 0.000 0.282 29 I C 0.849 177.035 176.117 0.115 0.000 1.031 29 I CA -0.516 60.857 61.300 0.123 0.000 1.180 29 I CB 0.647 38.723 38.000 0.128 0.000 1.336 29 I HN 0.434 nan 8.210 nan 0.000 0.467 30 K N 1.973 122.503 120.400 0.217 0.000 3.130 30 K HA -0.197 4.122 4.320 -0.002 0.000 0.282 30 K C 0.157 176.788 176.600 0.052 0.000 1.145 30 K CA 0.912 57.343 56.287 0.239 0.000 0.831 30 K CB -0.872 31.712 32.500 0.141 0.000 1.226 30 K HN 0.652 nan 8.250 nan 0.000 0.478 31 S N -0.889 114.650 115.700 -0.270 0.000 2.556 31 S HA 0.259 4.728 4.470 -0.002 0.000 0.280 31 S C 0.199 174.164 174.600 -1.059 0.000 1.141 31 S CA -0.352 57.364 58.200 -0.807 0.000 0.883 31 S CB 2.193 65.183 63.200 -0.350 0.000 1.103 31 S HN 0.050 nan 8.310 nan 0.000 0.453 32 V N 4.031 123.140 119.914 -1.342 0.000 2.913 32 V HA 0.156 4.275 4.120 -0.002 0.000 0.260 32 V C 0.949 176.900 176.094 -0.239 0.000 1.098 32 V CA 1.318 63.270 62.300 -0.580 0.000 1.121 32 V CB -0.535 31.111 31.823 -0.296 0.000 0.714 32 V HN 0.699 nan 8.190 nan 0.000 0.487 33 R N 1.421 121.767 120.500 -0.257 0.000 2.248 33 R HA 0.267 4.605 4.340 -0.002 0.000 0.337 33 R C 0.399 176.621 176.300 -0.130 0.000 1.106 33 R CA -0.071 55.940 56.100 -0.148 0.000 0.959 33 R CB 0.522 30.739 30.300 -0.139 0.000 1.075 33 R HN 0.321 nan 8.270 nan 0.000 0.480 34 S N 2.971 118.624 115.700 -0.079 0.000 2.558 34 S HA -0.023 4.446 4.470 -0.002 0.000 0.291 34 S C 1.231 175.744 174.600 -0.145 0.000 1.306 34 S CA -0.230 57.925 58.200 -0.075 0.000 1.056 34 S CB 0.696 63.897 63.200 0.001 0.000 0.836 34 S HN 0.439 nan 8.310 nan 0.000 0.504 35 K N 1.421 121.662 120.400 -0.265 0.000 2.211 35 K HA 0.090 4.408 4.320 -0.002 0.000 0.203 35 K C 0.487 176.874 176.600 -0.356 0.000 1.050 35 K CA 1.075 57.098 56.287 -0.440 0.000 0.945 35 K CB -0.110 31.756 32.500 -1.057 0.000 0.732 35 K HN 0.472 nan 8.250 nan 0.000 0.451 36 K N 0.087 120.340 120.400 -0.245 0.000 2.542 36 K HA 0.194 4.513 4.320 -0.002 0.000 0.259 36 K C -1.378 175.237 176.600 0.026 0.000 0.932 36 K CA -0.319 55.935 56.287 -0.054 0.000 0.820 36 K CB 1.799 34.323 32.500 0.040 0.000 1.345 36 K HN 0.044 nan 8.250 nan 0.000 0.432 37 T N -0.360 114.239 114.554 0.074 0.000 2.901 37 T HA 0.924 5.273 4.350 -0.002 0.000 0.293 37 T C -1.080 173.730 174.700 0.184 0.000 1.084 37 T CA -0.876 61.312 62.100 0.146 0.000 1.008 37 T CB 1.825 70.760 68.868 0.112 0.000 1.170 37 T HN 0.595 nan 8.240 nan 0.000 0.509 38 A N 1.188 124.156 122.820 0.248 0.000 2.475 38 A HA 0.747 5.066 4.320 -0.002 0.000 0.301 38 A C -0.339 177.452 177.584 0.345 0.000 1.059 38 A CA -1.064 51.117 52.037 0.240 0.000 0.710 38 A CB 1.486 20.587 19.000 0.168 0.000 1.288 38 A HN 1.066 nan 8.150 nan 0.000 0.408 39 K N 0.631 121.157 120.400 0.210 0.000 2.484 39 K HA 0.151 4.470 4.320 -0.002 0.000 0.280 39 K C -1.218 175.553 176.600 0.285 0.000 1.013 39 K CA 0.421 56.757 56.287 0.081 0.000 1.029 39 K CB 0.348 32.555 32.500 -0.488 0.000 0.902 39 K HN 0.633 nan 8.250 nan 0.000 0.481 40 W N 5.271 126.660 121.300 0.147 0.000 2.900 40 W HA 0.277 4.936 4.660 -0.002 0.000 0.336 40 W C -1.437 175.168 176.519 0.143 0.000 1.064 40 W CA -1.199 56.233 57.345 0.145 0.000 1.237 40 W CB 0.880 30.437 29.460 0.161 0.000 1.391 40 W HN 0.564 nan 8.180 nan 0.000 0.468 41 N N 6.271 124.827 118.700 -0.239 0.000 2.469 41 N HA 0.164 4.903 4.740 -0.002 0.000 0.239 41 N C -0.307 174.752 175.510 -0.752 0.000 1.053 41 N CA -0.181 52.646 53.050 -0.372 0.000 0.937 41 N CB 0.500 38.894 38.487 -0.156 0.000 1.163 41 N HN 0.468 nan 8.380 nan 0.000 0.509 42 M N 2.764 121.768 119.600 -0.994 0.000 2.200 42 M HA 0.132 4.611 4.480 -0.002 0.000 0.355 42 M C -0.749 175.256 176.300 -0.492 0.000 1.283 42 M CA 0.187 54.908 55.300 -0.965 0.000 1.124 42 M CB 0.359 32.365 32.600 -0.990 0.000 1.625 42 M HN 0.513 nan 8.290 nan 0.000 0.463 43 Q N 4.280 123.733 119.800 -0.578 0.000 2.456 43 Q HA 0.233 4.572 4.340 -0.002 0.000 0.234 43 Q C -0.604 175.197 176.000 -0.331 0.000 1.061 43 Q CA -0.243 55.167 55.803 -0.654 0.000 0.896 43 Q CB 0.182 28.213 28.738 -1.178 0.000 1.233 43 Q HN 0.666 nan 8.270 nan 0.000 0.506 44 N N 1.038 119.616 118.700 -0.204 0.000 2.365 44 N HA -0.028 4.710 4.740 -0.002 0.000 0.265 44 N C 0.956 176.427 175.510 -0.064 0.000 1.288 44 N CA 0.972 53.966 53.050 -0.093 0.000 0.869 44 N CB 0.220 38.649 38.487 -0.096 0.000 1.071 44 N HN 0.861 nan 8.380 nan 0.000 0.480 45 G N 1.746 110.551 108.800 0.007 0.000 2.184 45 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.264 45 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.264 45 G C -0.181 174.732 174.900 0.023 0.000 0.975 45 G CA 0.221 45.333 45.100 0.020 0.000 0.642 45 G HN 0.494 nan 8.290 nan 0.000 0.536 46 K N 0.103 120.509 120.400 0.008 0.000 2.118 46 K HA 0.674 4.993 4.320 -0.002 0.000 0.254 46 K C 0.241 176.950 176.600 0.180 0.000 0.961 46 K CA -0.895 55.412 56.287 0.034 0.000 0.876 46 K CB 1.968 34.385 32.500 -0.139 0.000 1.077 46 K HN 0.099 nan 8.250 nan 0.000 0.440 47 V N 1.959 121.949 119.914 0.126 0.000 2.408 47 V HA 0.303 4.421 4.120 -0.002 0.000 0.267 47 V C 0.820 176.824 176.094 -0.149 0.000 1.047 47 V CA -0.437 61.851 62.300 -0.020 0.000 0.937 47 V CB 0.838 32.649 31.823 -0.019 0.000 0.999 47 V HN 0.823 nan 8.190 nan 0.000 0.472 48 G N 3.614 111.926 108.800 -0.814 0.000 2.462 48 G HA2 0.649 4.608 3.960 -0.002 0.000 0.319 48 G HA3 0.649 4.608 3.960 -0.002 0.000 0.319 48 G C -0.496 173.749 174.900 -1.090 0.000 1.171 48 G CA -0.350 43.899 45.100 -1.420 0.000 0.920 48 G HN 0.583 nan 8.290 nan 0.000 0.499 49 T N -0.243 113.934 114.554 -0.629 0.000 2.886 49 T HA 0.663 5.011 4.350 -0.002 0.000 0.292 49 T C -0.357 174.111 174.700 -0.386 0.000 1.012 49 T CA -0.159 61.690 62.100 -0.419 0.000 0.982 49 T CB 1.796 70.473 68.868 -0.318 0.000 1.018 49 T HN 0.941 nan 8.240 nan 0.000 0.451 50 A N 2.901 125.361 122.820 -0.599 0.000 2.343 50 A HA 0.767 5.086 4.320 -0.002 0.000 0.316 50 A C -0.942 176.244 177.584 -0.663 0.000 1.104 50 A CA -0.750 50.901 52.037 -0.643 0.000 0.768 50 A CB 0.856 19.229 19.000 -1.045 0.000 1.213 50 A HN 0.900 nan 8.150 nan 0.000 0.456 51 H N 1.430 120.395 119.070 -0.176 0.000 2.600 51 H HA 0.606 5.161 4.556 -0.002 0.000 0.357 51 H C -1.407 173.893 175.328 -0.047 0.000 1.106 51 H CA -0.305 55.688 56.048 -0.092 0.000 1.193 51 H CB 1.851 31.571 29.762 -0.069 0.000 1.594 51 H HN 0.518 nan 8.280 nan 0.000 0.526 52 I N 3.666 124.297 120.570 0.102 0.000 2.582 52 I HA 0.348 4.517 4.170 -0.002 0.000 0.292 52 I C -0.485 175.694 176.117 0.105 0.000 1.066 52 I CA -0.225 61.150 61.300 0.124 0.000 1.053 52 I CB 2.230 40.315 38.000 0.140 0.000 1.241 52 I HN 0.368 nan 8.210 nan 0.000 0.421 53 I N 5.869 126.483 120.570 0.075 0.000 2.607 53 I HA 0.426 4.595 4.170 -0.002 0.000 0.290 53 I C -1.579 174.477 176.117 -0.102 0.000 1.129 53 I CA -0.782 60.488 61.300 -0.050 0.000 1.042 53 I CB 2.221 40.185 38.000 -0.060 0.000 1.242 53 I HN 0.488 nan 8.210 nan 0.000 0.421 54 Y N 6.113 126.083 120.300 -0.551 0.000 2.544 54 Y HA 0.588 5.137 4.550 -0.002 0.000 0.342 54 Y C -1.378 174.237 175.900 -0.475 0.000 1.062 54 Y CA -0.646 57.102 58.100 -0.586 0.000 1.023 54 Y CB 1.953 39.791 38.460 -1.038 0.000 1.308 54 Y HN 0.765 nan 8.280 nan 0.000 0.457 55 N N -0.182 117.876 118.700 -1.068 0.000 2.416 55 N HA 0.296 5.034 4.740 -0.002 0.000 0.276 55 N C -0.663 174.256 175.510 -0.986 0.000 1.261 55 N CA -0.290 52.290 53.050 -0.784 0.000 0.790 55 N CB 1.713 39.965 38.487 -0.391 0.000 1.554 55 N HN 0.404 nan 8.380 nan 0.000 0.481 56 S N -0.741 114.695 115.700 -0.439 0.000 2.607 56 S HA 0.008 4.476 4.470 -0.002 0.000 0.224 56 S C 1.033 175.525 174.600 -0.181 0.000 0.969 56 S CA 0.472 58.550 58.200 -0.204 0.000 0.927 56 S CB -0.489 62.714 63.200 0.005 0.000 0.772 56 S HN 0.378 nan 8.310 nan 0.000 0.533 57 V N 1.652 121.436 119.914 -0.218 0.000 2.403 57 V HA 0.201 4.319 4.120 -0.002 0.000 0.239 57 V C 2.834 178.833 176.094 -0.160 0.000 1.041 57 V CA 1.474 63.683 62.300 -0.150 0.000 1.051 57 V CB -1.488 30.258 31.823 -0.128 0.000 0.704 57 V HN 0.567 nan 8.190 nan 0.000 0.472 58 G N -0.857 107.819 108.800 -0.207 0.000 2.443 58 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.219 58 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.219 58 G C 0.803 175.595 174.900 -0.181 0.000 1.131 58 G CA 0.516 45.509 45.100 -0.179 0.000 0.775 58 G HN 0.560 nan 8.290 nan 0.000 0.547 59 K N -0.744 119.486 120.400 -0.283 0.000 3.257 59 K HA -0.205 4.114 4.320 -0.002 0.000 0.270 59 K C 0.114 176.710 176.600 -0.006 0.000 0.984 59 K CA 0.591 56.794 56.287 -0.141 0.000 0.739 59 K CB -0.884 31.604 32.500 -0.020 0.000 1.351 59 K HN 0.499 nan 8.250 nan 0.000 0.463 60 R N 1.467 121.926 120.500 -0.067 0.000 2.510 60 R HA 0.295 4.633 4.340 -0.002 0.000 0.294 60 R C -1.528 174.874 176.300 0.169 0.000 1.056 60 R CA -0.904 55.224 56.100 0.046 0.000 0.918 60 R CB 0.937 31.219 30.300 -0.029 0.000 1.187 60 R HN 0.127 nan 8.270 nan 0.000 0.437 61 L N 3.285 124.694 121.223 0.310 0.000 2.265 61 L HA 0.480 4.819 4.340 -0.002 0.000 0.288 61 L C -1.170 175.836 176.870 0.227 0.000 1.058 61 L CA 0.420 55.466 54.840 0.344 0.000 0.809 61 L CB 1.678 43.956 42.059 0.365 0.000 1.179 61 L HN 0.552 nan 8.230 nan 0.000 0.429 62 S N 3.702 119.502 115.700 0.166 0.000 2.536 62 S HA 0.964 5.433 4.470 -0.002 0.000 0.298 62 S C -0.782 173.892 174.600 0.124 0.000 1.083 62 S CA -0.410 57.862 58.200 0.121 0.000 0.995 62 S CB 1.807 65.044 63.200 0.061 0.000 1.058 62 S HN 0.951 nan 8.310 nan 0.000 0.488 63 A N 1.724 124.608 122.820 0.106 0.000 2.486 63 A HA 0.857 5.176 4.320 -0.002 0.000 0.300 63 A C -1.164 176.449 177.584 0.047 0.000 1.048 63 A CA -0.785 51.303 52.037 0.085 0.000 0.696 63 A CB 1.211 20.267 19.000 0.094 0.000 1.278 63 A HN 0.827 nan 8.150 nan 0.000 0.405 64 V N -0.015 119.922 119.914 0.038 0.000 2.789 64 V HA 0.799 4.917 4.120 -0.002 0.000 0.311 64 V C -0.584 175.494 176.094 -0.027 0.000 1.073 64 V CA -0.825 61.491 62.300 0.026 0.000 0.921 64 V CB 1.386 33.251 31.823 0.071 0.000 1.009 64 V HN 0.727 nan 8.190 nan 0.000 0.426 65 V N 2.937 122.805 119.914 -0.078 0.000 2.540 65 V HA 0.868 4.987 4.120 -0.002 0.000 0.302 65 V C 0.049 176.141 176.094 -0.004 0.000 1.035 65 V CA -0.065 62.151 62.300 -0.141 0.000 0.873 65 V CB 1.847 33.429 31.823 -0.400 0.000 0.992 65 V HN 1.226 nan 8.190 nan 0.000 0.428 66 S N 3.624 119.292 115.700 -0.052 0.000 2.618 66 S HA 0.873 5.341 4.470 -0.002 0.000 0.277 66 S C -1.531 172.982 174.600 -0.145 0.000 1.138 66 S CA -0.762 57.450 58.200 0.019 0.000 0.844 66 S CB 1.997 65.233 63.200 0.061 0.000 1.127 66 S HN 0.412 nan 8.310 nan 0.000 0.474 67 Y N -0.068 120.291 120.300 0.098 0.000 2.633 67 Y HA 0.532 5.081 4.550 -0.002 0.000 0.339 67 Y C -1.944 173.969 175.900 0.022 0.000 1.045 67 Y CA -2.164 55.959 58.100 0.039 0.000 1.098 67 Y CB 1.385 39.879 38.460 0.056 0.000 1.296 67 Y HN 0.427 nan 8.280 nan 0.000 0.494 68 P HA -0.118 nan 4.420 nan 0.000 0.222 68 P C 0.435 177.785 177.300 0.084 0.000 1.147 68 P CA 1.777 64.939 63.100 0.104 0.000 0.790 68 P CB -0.001 31.745 31.700 0.076 0.000 0.780 69 N N -1.465 117.290 118.700 0.091 0.000 2.494 69 N HA 0.005 4.744 4.740 -0.002 0.000 0.182 69 N C 1.320 176.868 175.510 0.064 0.000 1.076 69 N CA 0.829 53.912 53.050 0.056 0.000 0.908 69 N CB -0.312 38.190 38.487 0.026 0.000 0.967 69 N HN 0.123 nan 8.380 nan 0.000 0.449 70 G N 0.291 109.147 108.800 0.093 0.000 2.231 70 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.206 70 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.206 70 G C -0.434 174.530 174.900 0.107 0.000 0.996 70 G CA 0.019 45.170 45.100 0.084 0.000 0.645 70 G HN 0.521 nan 8.290 nan 0.000 0.498 71 D N 1.450 121.933 120.400 0.138 0.000 2.389 71 D HA 0.545 5.184 4.640 -0.002 0.000 0.247 71 D C 0.524 176.958 176.300 0.222 0.000 1.128 71 D CA 1.126 55.222 54.000 0.159 0.000 0.884 71 D CB 0.907 41.800 40.800 0.155 0.000 1.194 71 D HN 0.763 nan 8.370 nan 0.000 0.441 72 S N 1.493 117.310 115.700 0.194 0.000 2.541 72 S HA 0.834 5.303 4.470 -0.002 0.000 0.271 72 S C -1.154 173.565 174.600 0.199 0.000 1.133 72 S CA -0.939 57.377 58.200 0.193 0.000 0.876 72 S CB 1.603 64.874 63.200 0.120 0.000 1.105 72 S HN 0.594 nan 8.310 nan 0.000 0.470 73 A N 1.550 124.492 122.820 0.204 0.000 2.401 73 A HA 0.914 5.233 4.320 -0.002 0.000 0.310 73 A C -0.331 177.305 177.584 0.086 0.000 1.075 73 A CA -0.779 51.359 52.037 0.170 0.000 0.746 73 A CB 1.658 20.815 19.000 0.261 0.000 1.277 73 A HN 0.900 nan 8.150 nan 0.000 0.425 74 T N 0.540 115.143 114.554 0.082 0.000 2.900 74 T HA 0.647 4.996 4.350 -0.002 0.000 0.295 74 T C -1.241 173.506 174.700 0.079 0.000 1.044 74 T CA -0.507 61.631 62.100 0.064 0.000 0.995 74 T CB 1.638 70.540 68.868 0.057 0.000 1.072 74 T HN 1.169 nan 8.240 nan 0.000 0.473 75 V N 1.523 121.487 119.914 0.082 0.000 2.888 75 V HA 0.819 4.938 4.120 -0.002 0.000 0.309 75 V C -1.334 174.833 176.094 0.121 0.000 1.114 75 V CA -0.249 62.115 62.300 0.107 0.000 0.940 75 V CB 2.407 34.298 31.823 0.114 0.000 1.021 75 V HN 0.964 nan 8.190 nan 0.000 0.426 76 S N 4.588 120.374 115.700 0.142 0.000 2.549 76 S HA 0.755 5.224 4.470 -0.002 0.000 0.280 76 S C -2.002 172.746 174.600 0.246 0.000 1.109 76 S CA -0.419 57.879 58.200 0.163 0.000 0.905 76 S CB 1.794 65.057 63.200 0.104 0.000 1.081 76 S HN 0.827 nan 8.310 nan 0.000 0.477 77 Y N 1.440 121.798 120.300 0.097 0.000 2.433 77 Y HA 0.405 4.954 4.550 -0.002 0.000 0.337 77 Y C -1.588 174.377 175.900 0.109 0.000 1.026 77 Y CA -0.985 57.172 58.100 0.095 0.000 1.037 77 Y CB 1.162 39.684 38.460 0.102 0.000 1.245 77 Y HN 0.514 nan 8.280 nan 0.000 0.443 78 D N 4.726 124.860 120.400 -0.444 0.000 2.325 78 D HA 0.438 5.077 4.640 -0.002 0.000 0.251 78 D C -1.081 174.896 176.300 -0.539 0.000 1.196 78 D CA 0.656 54.443 54.000 -0.355 0.000 0.866 78 D CB 1.476 42.126 40.800 -0.250 0.000 1.101 78 D HN 0.392 nan 8.370 nan 0.000 0.476 79 V N 2.448 122.264 119.914 -0.165 0.000 3.023 79 V HA 0.200 4.318 4.120 -0.002 0.000 0.294 79 V C -1.842 174.322 176.094 0.117 0.000 1.324 79 V CA -0.873 61.401 62.300 -0.044 0.000 0.979 79 V CB 2.631 34.508 31.823 0.091 0.000 1.093 79 V HN 0.324 nan 8.190 nan 0.000 0.434 80 D N 4.909 125.361 120.400 0.087 0.000 2.396 80 D HA 0.347 4.986 4.640 -0.002 0.000 0.225 80 D C 1.020 177.378 176.300 0.097 0.000 1.121 80 D CA -0.111 53.961 54.000 0.120 0.000 0.853 80 D CB 1.353 42.178 40.800 0.043 0.000 1.043 80 D HN 0.570 nan 8.370 nan 0.000 0.500 81 L N 2.511 123.804 121.223 0.117 0.000 2.376 81 L HA -0.082 4.257 4.340 -0.002 0.000 0.219 81 L C 1.288 178.198 176.870 0.066 0.000 1.133 81 L CA 0.449 55.309 54.840 0.034 0.000 0.816 81 L CB 0.018 41.966 42.059 -0.184 0.000 0.933 81 L HN 0.308 nan 8.230 nan 0.000 0.449 82 D N 0.307 120.693 120.400 -0.024 0.000 2.182 82 D HA -0.153 4.486 4.640 -0.002 0.000 0.201 82 D C 1.605 177.742 176.300 -0.272 0.000 0.986 82 D CA 0.966 54.754 54.000 -0.354 0.000 0.847 82 D CB -0.111 40.420 40.800 -0.448 0.000 0.942 82 D HN 0.253 nan 8.370 nan 0.000 0.467 83 N N -0.192 118.450 118.700 -0.097 0.000 2.398 83 N HA -0.039 4.699 4.740 -0.002 0.000 0.188 83 N C 1.488 177.028 175.510 0.050 0.000 1.122 83 N CA 0.113 53.145 53.050 -0.031 0.000 0.866 83 N CB 1.098 39.575 38.487 -0.017 0.000 0.970 83 N HN 0.224 nan 8.380 nan 0.000 0.462 84 V N -1.466 118.503 119.914 0.092 0.000 3.137 84 V HA 0.313 4.431 4.120 -0.002 0.000 0.236 84 V C 0.472 176.671 176.094 0.175 0.000 1.260 84 V CA 0.110 62.486 62.300 0.126 0.000 1.244 84 V CB 0.270 32.166 31.823 0.121 0.000 1.016 84 V HN -0.079 nan 8.190 nan 0.000 0.477 85 L N 2.999 124.364 121.223 0.237 0.000 2.399 85 L HA 0.491 4.829 4.340 -0.002 0.000 0.266 85 L C -2.108 175.006 176.870 0.407 0.000 1.114 85 L CA -1.897 53.106 54.840 0.271 0.000 0.804 85 L CB 1.181 43.399 42.059 0.266 0.000 1.146 85 L HN 0.215 nan 8.230 nan 0.000 0.451 86 P HA 0.032 nan 4.420 nan 0.000 0.274 86 P C 0.151 177.397 177.300 -0.089 0.000 1.237 86 P CA -0.319 62.897 63.100 0.193 0.000 0.793 86 P CB 0.872 32.637 31.700 0.109 0.000 0.977 87 E N 0.586 120.488 120.200 -0.497 0.000 2.097 87 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 87 E C -0.335 175.833 176.600 -0.721 0.000 1.000 87 E CA 1.194 56.801 56.400 -1.321 0.000 0.804 87 E CB -0.003 28.982 29.700 -1.192 0.000 0.740 87 E HN 0.437 nan 8.360 nan 0.000 0.454 88 W N 0.312 121.420 121.300 -0.320 0.000 2.520 88 W HA 0.381 5.040 4.660 -0.001 0.000 0.323 88 W C -0.446 176.001 176.519 -0.121 0.000 1.062 88 W CA -0.815 56.410 57.345 -0.200 0.000 1.215 88 W CB 1.490 30.815 29.460 -0.225 0.000 1.340 88 W HN -0.189 nan 8.180 nan 0.000 0.516 89 V N 0.312 120.320 119.914 0.157 0.000 3.160 89 V HA 0.687 4.806 4.120 -0.002 0.000 0.310 89 V C -0.555 175.574 176.094 0.059 0.000 1.181 89 V CA -1.816 60.522 62.300 0.063 0.000 1.047 89 V CB 2.058 33.876 31.823 -0.009 0.000 1.068 89 V HN 0.584 nan 8.190 nan 0.000 0.441 90 R N 0.297 120.786 120.500 -0.017 0.000 2.787 90 R HA 0.864 5.202 4.340 -0.002 0.000 0.271 90 R C -0.966 175.206 176.300 -0.213 0.000 0.993 90 R CA -0.559 55.506 56.100 -0.059 0.000 0.993 90 R CB 2.183 32.449 30.300 -0.056 0.000 1.155 90 R HN 0.986 nan 8.270 nan 0.000 0.486 91 V N -1.517 118.260 119.914 -0.227 0.000 2.715 91 V HA 1.002 5.121 4.120 -0.002 0.000 0.310 91 V C -0.089 175.838 176.094 -0.278 0.000 1.054 91 V CA -0.489 61.564 62.300 -0.411 0.000 0.928 91 V CB 1.725 33.281 31.823 -0.445 0.000 1.007 91 V HN 0.913 nan 8.190 nan 0.000 0.437 92 G N 2.064 110.401 108.800 -0.772 0.000 2.608 92 G HA2 0.636 4.595 3.960 -0.002 0.000 0.291 92 G HA3 0.636 4.595 3.960 -0.002 0.000 0.291 92 G C -1.928 172.464 174.900 -0.847 0.000 1.425 92 G CA -1.003 43.644 45.100 -0.755 0.000 0.787 92 G HN 0.883 nan 8.290 nan 0.000 0.484 93 L N 0.406 121.274 121.223 -0.592 0.000 2.362 93 L HA 0.814 5.153 4.340 -0.002 0.000 0.271 93 L C -0.020 176.799 176.870 -0.085 0.000 1.002 93 L CA -0.924 53.640 54.840 -0.459 0.000 0.818 93 L CB 2.204 43.754 42.059 -0.847 0.000 1.298 93 L HN 0.567 nan 8.230 nan 0.000 0.420 94 S N 1.185 116.827 115.700 -0.097 0.000 2.546 94 S HA 0.935 5.404 4.470 -0.002 0.000 0.274 94 S C -1.348 173.156 174.600 -0.159 0.000 1.121 94 S CA -0.220 57.899 58.200 -0.134 0.000 0.887 94 S CB 1.990 65.009 63.200 -0.300 0.000 1.094 94 S HN 0.812 nan 8.310 nan 0.000 0.474 95 A N 1.918 124.656 122.820 -0.137 0.000 2.609 95 A HA 0.917 5.235 4.320 -0.002 0.000 0.291 95 A C -0.766 176.772 177.584 -0.075 0.000 1.096 95 A CA -0.397 51.582 52.037 -0.096 0.000 0.684 95 A CB 1.371 20.324 19.000 -0.079 0.000 1.282 95 A HN 1.624 nan 8.150 nan 0.000 0.412 96 S N -0.587 115.089 115.700 -0.041 0.000 2.607 96 S HA 0.909 5.378 4.470 -0.002 0.000 0.273 96 S C -0.443 174.155 174.600 -0.003 0.000 1.148 96 S CA 0.069 58.250 58.200 -0.031 0.000 0.833 96 S CB 1.516 64.693 63.200 -0.037 0.000 1.130 96 S HN 2.064 nan 8.310 nan 0.000 0.470 97 T N -1.763 112.785 114.554 -0.011 0.000 2.916 97 T HA 0.898 5.247 4.350 -0.002 0.000 0.292 97 T C 0.431 175.110 174.700 -0.036 0.000 1.055 97 T CA -0.220 61.878 62.100 -0.003 0.000 1.009 97 T CB 1.348 70.221 68.868 0.008 0.000 1.118 97 T HN 1.176 nan 8.240 nan 0.000 0.497 98 G N 0.270 109.033 108.800 -0.062 0.000 3.259 98 G HA2 0.446 4.405 3.960 -0.002 0.000 0.193 98 G HA3 0.446 4.405 3.960 -0.002 0.000 0.193 98 G C 0.200 175.010 174.900 -0.150 0.000 1.457 98 G CA -0.598 44.435 45.100 -0.111 0.000 0.771 98 G HN 0.564 nan 8.290 nan 0.000 0.765 99 L N 0.009 121.072 121.223 -0.267 0.000 2.156 99 L HA 0.323 4.662 4.340 -0.002 0.000 0.208 99 L C 0.404 177.021 176.870 -0.422 0.000 1.095 99 L CA 0.451 55.062 54.840 -0.383 0.000 0.770 99 L CB -1.003 40.718 42.059 -0.563 0.000 0.914 99 L HN 0.255 nan 8.230 nan 0.000 0.439 100 Y N -0.265 119.940 120.300 -0.159 0.000 2.534 100 Y HA 0.560 5.109 4.550 -0.002 0.000 0.329 100 Y C 0.583 176.453 175.900 -0.049 0.000 1.154 100 Y CA -1.526 56.521 58.100 -0.089 0.000 1.192 100 Y CB 0.947 39.347 38.460 -0.099 0.000 1.275 100 Y HN -0.067 nan 8.280 nan 0.000 0.491 101 K N 0.168 120.688 120.400 0.201 0.000 2.522 101 K HA 0.757 5.076 4.320 -0.002 0.000 0.275 101 K C -1.745 174.920 176.600 0.109 0.000 1.006 101 K CA -0.978 55.377 56.287 0.113 0.000 0.890 101 K CB 3.413 35.956 32.500 0.071 0.000 1.475 101 K HN 0.791 nan 8.250 nan 0.000 0.441 102 E N -0.264 119.989 120.200 0.087 0.000 2.396 102 E HA 0.133 4.482 4.350 -0.002 0.000 0.280 102 E C -1.263 175.383 176.600 0.077 0.000 1.065 102 E CA -0.946 55.507 56.400 0.088 0.000 0.831 102 E CB 1.296 31.064 29.700 0.113 0.000 1.272 102 E HN 0.699 nan 8.360 nan 0.000 0.443 103 T N 0.093 114.695 114.554 0.081 0.000 2.916 103 T HA 0.246 4.595 4.350 -0.002 0.000 0.303 103 T C -0.096 174.666 174.700 0.104 0.000 1.025 103 T CA -0.306 61.842 62.100 0.080 0.000 1.142 103 T CB -0.087 68.832 68.868 0.085 0.000 0.947 103 T HN 0.518 nan 8.240 nan 0.000 0.544 104 N N 1.682 120.428 118.700 0.076 0.000 2.886 104 N HA 0.246 4.985 4.740 -0.002 0.000 0.285 104 N C -0.995 174.556 175.510 0.069 0.000 1.706 104 N CA -0.550 52.548 53.050 0.081 0.000 0.904 104 N CB 0.951 39.453 38.487 0.026 0.000 1.224 104 N HN 0.604 nan 8.380 nan 0.000 0.488 105 T N 1.373 116.002 114.554 0.124 0.000 2.780 105 T HA 0.306 4.655 4.350 -0.002 0.000 0.294 105 T C 0.263 175.067 174.700 0.173 0.000 0.949 105 T CA -0.224 61.939 62.100 0.104 0.000 1.074 105 T CB 1.007 69.944 68.868 0.116 0.000 0.910 105 T HN 0.106 nan 8.240 nan 0.000 0.501 106 I N 4.560 125.183 120.570 0.088 0.000 2.336 106 I HA 0.221 4.390 4.170 -0.002 0.000 0.292 106 I C 0.420 176.701 176.117 0.273 0.000 0.991 106 I CA -0.617 60.797 61.300 0.190 0.000 1.227 106 I CB 1.367 39.378 38.000 0.017 0.000 1.366 106 I HN 0.533 nan 8.210 nan 0.000 0.466 107 L N 4.459 125.913 121.223 0.385 0.000 2.463 107 L HA 0.136 4.474 4.340 -0.002 0.000 0.219 107 L C 0.771 177.950 176.870 0.514 0.000 1.088 107 L CA 0.614 55.693 54.840 0.398 0.000 0.849 107 L CB -0.292 41.912 42.059 0.243 0.000 1.012 107 L HN 0.793 nan 8.230 nan 0.000 0.468 108 S N -2.871 113.173 115.700 0.573 0.000 2.567 108 S HA 0.551 5.019 4.470 -0.002 0.000 0.270 108 S C -2.089 172.939 174.600 0.712 0.000 1.152 108 S CA -0.789 57.715 58.200 0.506 0.000 0.835 108 S CB 1.640 65.011 63.200 0.286 0.000 1.115 108 S HN 0.089 nan 8.310 nan 0.000 0.459 109 W N 2.475 124.051 121.300 0.459 0.000 3.405 109 W HA 0.695 5.353 4.660 -0.002 0.000 0.329 109 W C -1.331 175.401 176.519 0.355 0.000 1.142 109 W CA -0.280 57.378 57.345 0.522 0.000 1.235 109 W CB 1.597 31.497 29.460 0.734 0.000 1.341 109 W HN 1.301 nan 8.180 nan 0.000 0.481 110 S N 4.846 120.663 115.700 0.194 0.000 2.570 110 S HA 0.886 5.355 4.470 -0.002 0.000 0.286 110 S C -1.643 172.719 174.600 -0.396 0.000 1.099 110 S CA -0.608 57.434 58.200 -0.263 0.000 0.913 110 S CB 2.601 65.748 63.200 -0.089 0.000 1.085 110 S HN 0.648 nan 8.310 nan 0.000 0.480 111 F N 0.759 120.063 119.950 -1.076 0.000 2.596 111 F HA 0.685 5.211 4.527 -0.002 0.000 0.311 111 F C -1.201 174.230 175.800 -0.614 0.000 1.116 111 F CA -0.011 57.447 58.000 -0.904 0.000 0.957 111 F CB 2.197 40.368 39.000 -1.383 0.000 1.250 111 F HN 0.743 nan 8.300 nan 0.000 0.444 112 T N 3.500 117.408 114.554 -1.078 0.000 2.881 112 T HA 0.580 4.929 4.350 -0.002 0.000 0.290 112 T C -1.204 172.976 174.700 -0.866 0.000 1.000 112 T CA -0.801 60.891 62.100 -0.680 0.000 0.978 112 T CB 1.506 70.169 68.868 -0.341 0.000 0.997 112 T HN 0.649 nan 8.240 nan 0.000 0.443 113 S N 2.875 118.318 115.700 -0.429 0.000 2.536 113 S HA 0.819 5.288 4.470 -0.002 0.000 0.298 113 S C -1.154 173.432 174.600 -0.023 0.000 1.083 113 S CA -1.073 57.063 58.200 -0.106 0.000 0.995 113 S CB 1.937 65.245 63.200 0.180 0.000 1.058 113 S HN 0.582 nan 8.310 nan 0.000 0.488 114 K N 1.572 121.975 120.400 0.004 0.000 2.501 114 K HA 0.488 4.807 4.320 -0.002 0.000 0.252 114 K C -1.673 174.930 176.600 0.004 0.000 0.934 114 K CA -0.538 55.743 56.287 -0.009 0.000 0.797 114 K CB 2.127 34.603 32.500 -0.040 0.000 1.270 114 K HN 0.598 nan 8.250 nan 0.000 0.431 115 L N 3.054 124.269 121.223 -0.013 0.000 2.319 115 L HA 0.492 4.831 4.340 -0.002 0.000 0.281 115 L C -0.554 176.306 176.870 -0.017 0.000 1.005 115 L CA -0.757 54.067 54.840 -0.027 0.000 0.828 115 L CB 1.456 43.460 42.059 -0.091 0.000 1.227 115 L HN 0.373 nan 8.230 nan 0.000 0.415 116 K N 1.851 122.245 120.400 -0.010 0.000 2.270 116 K HA 0.646 4.965 4.320 -0.002 0.000 0.255 116 K C -0.706 175.891 176.600 -0.005 0.000 0.936 116 K CA -0.463 55.822 56.287 -0.003 0.000 0.809 116 K CB 2.578 35.076 32.500 -0.002 0.000 1.131 116 K HN 0.453 nan 8.250 nan 0.000 0.427 117 S N 0.605 116.303 115.700 -0.002 0.000 2.786 117 S HA 0.283 4.752 4.470 -0.002 0.000 0.307 117 S C -0.360 174.233 174.600 -0.011 0.000 1.121 117 S CA -0.774 57.424 58.200 -0.004 0.000 0.975 117 S CB 0.855 64.055 63.200 0.001 0.000 1.220 117 S HN 0.588 nan 8.310 nan 0.000 0.550 118 N N 1.555 120.249 118.700 -0.011 0.000 3.324 118 N HA 0.304 5.043 4.740 -0.002 0.000 0.302 118 N C -0.543 174.956 175.510 -0.019 0.000 1.360 118 N CA 0.015 53.054 53.050 -0.018 0.000 1.190 118 N CB -0.023 38.454 38.487 -0.016 0.000 1.462 118 N HN 0.286 nan 8.380 nan 0.000 0.532 119 S N -0.823 114.863 115.700 -0.024 0.000 2.638 119 S HA 0.375 4.844 4.470 -0.002 0.000 0.256 119 S C 1.217 175.774 174.600 -0.070 0.000 1.089 119 S CA -0.441 57.736 58.200 -0.038 0.000 1.020 119 S CB 0.359 63.544 63.200 -0.025 0.000 1.252 119 S HN 0.311 nan 8.310 nan 0.000 0.542 120 T N 2.603 117.094 114.554 -0.106 0.000 6.126 120 T HA -0.055 4.294 4.350 -0.002 0.000 0.373 120 T C 0.684 175.242 174.700 -0.238 0.000 0.848 120 T CA 0.679 62.639 62.100 -0.234 0.000 1.066 120 T CB -0.764 67.934 68.868 -0.284 0.000 1.056 120 T HN 0.697 nan 8.240 nan 0.000 0.294 121 H N 1.619 120.677 119.070 -0.019 0.000 2.713 121 H HA 0.389 4.943 4.556 -0.002 0.000 0.294 121 H C -0.179 175.138 175.328 -0.018 0.000 1.366 121 H CA -0.477 55.557 56.048 -0.023 0.000 1.139 121 H CB -0.750 28.994 29.762 -0.029 0.000 1.487 121 H HN 0.511 nan 8.280 nan 0.000 0.504 122 E N 0.975 121.206 120.200 0.053 0.000 2.283 122 E HA 0.435 4.783 4.350 -0.002 0.000 0.278 122 E C -0.632 175.988 176.600 0.032 0.000 1.027 122 E CA -0.626 55.799 56.400 0.043 0.000 0.843 122 E CB 1.441 31.155 29.700 0.024 0.000 1.062 122 E HN 0.116 nan 8.360 nan 0.000 0.401 123 T N 2.944 117.517 114.554 0.032 0.000 3.097 123 T HA 0.387 4.736 4.350 -0.002 0.000 0.332 123 T C -1.088 173.628 174.700 0.027 0.000 1.269 123 T CA -1.019 61.095 62.100 0.023 0.000 1.076 123 T CB 0.978 69.859 68.868 0.022 0.000 1.209 123 T HN 0.436 nan 8.240 nan 0.000 0.474 124 N N 1.283 119.996 118.700 0.022 0.000 2.473 124 N HA 0.838 5.577 4.740 -0.002 0.000 0.291 124 N C -0.783 174.746 175.510 0.032 0.000 1.083 124 N CA -0.472 52.601 53.050 0.038 0.000 0.951 124 N CB 1.639 40.151 38.487 0.042 0.000 1.164 124 N HN 0.946 nan 8.380 nan 0.000 0.480 125 A N 0.846 123.698 122.820 0.054 0.000 2.589 125 A HA 0.655 4.974 4.320 -0.002 0.000 0.296 125 A C -1.906 175.732 177.584 0.091 0.000 1.062 125 A CA -0.546 51.520 52.037 0.047 0.000 0.686 125 A CB 1.068 20.076 19.000 0.014 0.000 1.282 125 A HN 0.514 nan 8.150 nan 0.000 0.404 126 L N 1.578 122.863 121.223 0.103 0.000 2.385 126 L HA 0.851 5.190 4.340 -0.002 0.000 0.273 126 L C -1.082 175.834 176.870 0.078 0.000 0.990 126 L CA -0.133 54.794 54.840 0.145 0.000 0.821 126 L CB 1.857 44.069 42.059 0.254 0.000 1.279 126 L HN 0.928 nan 8.230 nan 0.000 0.412 127 H N 4.451 123.473 119.070 -0.080 0.000 2.782 127 H HA 0.682 5.237 4.556 -0.002 0.000 0.347 127 H C -1.777 173.409 175.328 -0.237 0.000 1.038 127 H CA -0.760 55.145 56.048 -0.239 0.000 1.255 127 H CB 1.186 30.824 29.762 -0.206 0.000 1.623 127 H HN 0.496 nan 8.280 nan 0.000 0.525 128 F N 3.287 122.666 119.950 -0.951 0.000 2.563 128 F HA 0.690 5.216 4.527 -0.002 0.000 0.316 128 F C -1.775 173.306 175.800 -1.198 0.000 1.076 128 F CA -1.411 55.912 58.000 -1.128 0.000 0.921 128 F CB 1.088 39.313 39.000 -1.292 0.000 1.209 128 F HN 0.408 nan 8.300 nan 0.000 0.462 129 V N 3.808 123.238 119.914 -0.807 0.000 2.623 129 V HA 0.643 4.762 4.120 -0.002 0.000 0.304 129 V C -1.986 173.770 176.094 -0.564 0.000 1.054 129 V CA -0.754 61.213 62.300 -0.555 0.000 0.882 129 V CB 1.552 33.192 31.823 -0.304 0.000 1.002 129 V HN 0.687 nan 8.190 nan 0.000 0.424 130 F N 6.246 126.145 119.950 -0.086 0.000 2.375 130 F HA 0.596 5.122 4.527 -0.002 0.000 0.361 130 F C 1.088 176.744 175.800 -0.239 0.000 1.117 130 F CA -0.682 57.154 58.000 -0.273 0.000 1.037 130 F CB 1.619 40.251 39.000 -0.613 0.000 1.192 130 F HN 0.445 nan 8.300 nan 0.000 0.452 131 N N 1.127 119.816 118.700 -0.020 0.000 2.282 131 N HA 0.059 4.797 4.740 -0.002 0.000 0.185 131 N C -0.243 175.267 175.510 -0.001 0.000 1.099 131 N CA 0.393 53.454 53.050 0.019 0.000 0.878 131 N CB 0.492 39.001 38.487 0.036 0.000 0.993 131 N HN 0.539 nan 8.380 nan 0.000 0.481 132 Q N 0.032 119.784 119.800 -0.080 0.000 2.289 132 Q HA 0.331 4.670 4.340 -0.002 0.000 0.270 132 Q C -1.158 174.735 176.000 -0.179 0.000 1.038 132 Q CA -0.454 55.323 55.803 -0.042 0.000 0.812 132 Q CB 1.621 30.383 28.738 0.041 0.000 1.300 132 Q HN -0.030 nan 8.270 nan 0.000 0.427 133 F N 0.402 120.414 119.950 0.103 0.000 2.379 133 F HA 0.462 4.987 4.527 -0.002 0.000 0.332 133 F C 0.861 176.676 175.800 0.025 0.000 1.096 133 F CA -0.303 57.712 58.000 0.025 0.000 1.105 133 F CB 1.379 40.368 39.000 -0.018 0.000 1.189 133 F HN 0.210 nan 8.300 nan 0.000 0.515 134 S N 1.749 117.552 115.700 0.171 0.000 2.608 134 S HA 0.234 4.703 4.470 -0.002 0.000 0.291 134 S C 1.033 175.685 174.600 0.087 0.000 1.146 134 S CA -0.987 57.276 58.200 0.106 0.000 1.043 134 S CB 1.863 65.104 63.200 0.069 0.000 1.037 134 S HN 0.523 nan 8.310 nan 0.000 0.520 135 K N 1.369 121.805 120.400 0.060 0.000 2.049 135 K HA -0.206 4.112 4.320 -0.002 0.000 0.219 135 K C 0.417 177.030 176.600 0.022 0.000 1.056 135 K CA 1.947 58.255 56.287 0.035 0.000 0.946 135 K CB -0.264 32.252 32.500 0.027 0.000 0.723 135 K HN 0.712 nan 8.250 nan 0.000 0.453 136 D N 0.678 121.089 120.400 0.019 0.000 2.514 136 D HA 0.027 4.665 4.640 -0.002 0.000 0.267 136 D C -0.900 175.403 176.300 0.004 0.000 1.165 136 D CA -0.221 53.782 54.000 0.006 0.000 0.958 136 D CB 0.395 41.195 40.800 0.001 0.000 0.992 136 D HN -0.127 nan 8.370 nan 0.000 0.506 137 Q N 2.545 122.349 119.800 0.007 0.000 2.452 137 Q HA 0.139 4.478 4.340 -0.002 0.000 0.230 137 Q C 0.718 176.704 176.000 -0.024 0.000 1.180 137 Q CA 0.077 55.881 55.803 0.003 0.000 0.914 137 Q CB 0.540 29.281 28.738 0.005 0.000 1.408 137 Q HN 0.268 nan 8.270 nan 0.000 0.520 138 K N 1.637 122.009 120.400 -0.045 0.000 2.362 138 K HA -0.107 4.212 4.320 -0.002 0.000 0.200 138 K C 0.168 176.644 176.600 -0.206 0.000 1.046 138 K CA 1.186 57.407 56.287 -0.111 0.000 0.952 138 K CB 0.374 32.792 32.500 -0.136 0.000 0.753 138 K HN 0.651 nan 8.250 nan 0.000 0.466 139 D N 0.021 120.341 120.400 -0.132 0.000 2.342 139 D HA 0.024 4.662 4.640 -0.002 0.000 0.221 139 D C 0.174 176.409 176.300 -0.108 0.000 1.101 139 D CA 0.052 53.934 54.000 -0.196 0.000 0.837 139 D CB -0.027 40.737 40.800 -0.061 0.000 0.938 139 D HN 0.024 nan 8.370 nan 0.000 0.508 140 L N 0.491 121.706 121.223 -0.014 0.000 2.365 140 L HA 0.467 4.806 4.340 -0.002 0.000 0.273 140 L C -0.301 176.608 176.870 0.065 0.000 1.000 140 L CA -1.091 53.767 54.840 0.030 0.000 0.819 140 L CB 2.574 44.632 42.059 -0.002 0.000 1.284 140 L HN -0.193 nan 8.230 nan 0.000 0.418 141 I N 4.365 124.962 120.570 0.044 0.000 2.291 141 I HA 0.257 4.425 4.170 -0.002 0.000 0.290 141 I C -0.259 175.856 176.117 -0.004 0.000 1.050 141 I CA -0.235 61.068 61.300 0.004 0.000 1.245 141 I CB 0.701 38.659 38.000 -0.070 0.000 1.405 141 I HN 0.309 nan 8.210 nan 0.000 0.478 142 L N 7.149 128.364 121.223 -0.014 0.000 2.326 142 L HA 0.426 4.765 4.340 -0.002 0.000 0.278 142 L C -0.055 176.794 176.870 -0.035 0.000 1.092 142 L CA -0.363 54.459 54.840 -0.031 0.000 0.810 142 L CB 0.802 42.837 42.059 -0.040 0.000 1.153 142 L HN 0.592 nan 8.230 nan 0.000 0.439 143 Q N 1.274 121.049 119.800 -0.042 0.000 2.413 143 Q HA 0.580 4.919 4.340 -0.002 0.000 0.276 143 Q C 0.410 176.375 176.000 -0.058 0.000 1.099 143 Q CA -0.208 55.566 55.803 -0.048 0.000 0.814 143 Q CB 2.521 31.231 28.738 -0.046 0.000 1.379 143 Q HN 0.820 nan 8.270 nan 0.000 0.436 144 G N 1.989 110.755 108.800 -0.057 0.000 2.583 144 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.292 144 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.292 144 G C -0.003 174.866 174.900 -0.053 0.000 1.203 144 G CA 0.428 45.493 45.100 -0.058 0.000 0.987 144 G HN 0.751 nan 8.290 nan 0.000 0.554 145 D N 2.025 122.392 120.400 -0.055 0.000 2.349 145 D HA 0.414 5.053 4.640 -0.002 0.000 0.224 145 D C 1.441 177.708 176.300 -0.055 0.000 1.029 145 D CA 0.960 54.930 54.000 -0.049 0.000 0.879 145 D CB -0.300 40.473 40.800 -0.045 0.000 0.906 145 D HN 0.857 nan 8.370 nan 0.000 0.528 146 A N 0.963 123.743 122.820 -0.067 0.000 2.477 146 A HA 0.440 4.759 4.320 -0.002 0.000 0.246 146 A C 0.766 178.304 177.584 -0.076 0.000 1.078 146 A CA 0.024 52.011 52.037 -0.083 0.000 0.770 146 A CB 0.155 19.095 19.000 -0.100 0.000 1.011 146 A HN 0.159 nan 8.150 nan 0.000 0.494 147 T N -0.719 113.784 114.554 -0.085 0.000 2.896 147 T HA 0.769 5.118 4.350 -0.002 0.000 0.297 147 T C -0.253 174.388 174.700 -0.098 0.000 1.108 147 T CA -0.129 61.929 62.100 -0.071 0.000 1.004 147 T CB 1.468 70.308 68.868 -0.046 0.000 1.159 147 T HN 1.078 nan 8.240 nan 0.000 0.499 148 T N -1.589 112.923 114.554 -0.070 0.000 2.940 148 T HA 0.922 5.270 4.350 -0.002 0.000 0.288 148 T C 0.262 174.961 174.700 -0.002 0.000 1.033 148 T CA -0.492 61.576 62.100 -0.054 0.000 1.033 148 T CB 1.399 70.261 68.868 -0.010 0.000 1.079 148 T HN 1.795 nan 8.240 nan 0.000 0.496 149 G N -0.106 108.714 108.800 0.033 0.000 2.358 149 G HA2 0.348 4.306 3.960 -0.002 0.000 0.303 149 G HA3 0.348 4.306 3.960 -0.002 0.000 0.303 149 G C 0.356 175.288 174.900 0.054 0.000 1.537 149 G CA -0.045 45.081 45.100 0.044 0.000 0.928 149 G HN 0.845 nan 8.290 nan 0.000 0.656 150 T N 0.429 115.014 114.554 0.051 0.000 3.316 150 T HA -0.369 3.980 4.350 -0.002 0.000 0.238 150 T C 1.767 176.506 174.700 0.064 0.000 0.981 150 T CA 2.891 65.024 62.100 0.054 0.000 1.208 150 T CB -0.482 68.410 68.868 0.039 0.000 0.763 150 T HN 0.999 nan 8.240 nan 0.000 0.529 151 D N 0.942 121.381 120.400 0.067 0.000 2.378 151 D HA 0.184 4.823 4.640 -0.002 0.000 0.227 151 D C 1.521 177.885 176.300 0.107 0.000 1.012 151 D CA 0.870 54.915 54.000 0.075 0.000 0.905 151 D CB -0.936 39.904 40.800 0.067 0.000 0.895 151 D HN 0.662 nan 8.370 nan 0.000 0.532 152 G N -0.392 108.489 108.800 0.134 0.000 2.157 152 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 152 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 152 G C -0.076 175.021 174.900 0.328 0.000 0.979 152 G CA -0.026 45.190 45.100 0.194 0.000 0.650 152 G HN 0.442 nan 8.290 nan 0.000 0.529 153 N N -0.614 118.233 118.700 0.245 0.000 2.432 153 N HA 0.694 5.433 4.740 -0.002 0.000 0.292 153 N C -0.705 174.762 175.510 -0.071 0.000 1.193 153 N CA -0.724 52.449 53.050 0.204 0.000 0.878 153 N CB 1.784 40.343 38.487 0.121 0.000 1.252 153 N HN 0.301 nan 8.380 nan 0.000 0.520 154 L N 1.131 122.096 121.223 -0.430 0.000 2.276 154 L HA 0.369 4.708 4.340 -0.002 0.000 0.286 154 L C -0.493 176.210 176.870 -0.278 0.000 1.024 154 L CA -0.204 54.275 54.840 -0.601 0.000 0.826 154 L CB 0.465 41.793 42.059 -1.219 0.000 1.211 154 L HN 0.297 nan 8.230 nan 0.000 0.422 155 E N 6.050 126.146 120.200 -0.173 0.000 2.046 155 E HA 0.158 4.507 4.350 -0.002 0.000 0.279 155 E C 0.781 177.315 176.600 -0.109 0.000 0.989 155 E CA -0.118 56.224 56.400 -0.095 0.000 0.798 155 E CB 1.571 31.241 29.700 -0.050 0.000 1.086 155 E HN 0.780 nan 8.360 nan 0.000 0.399 156 L N 1.578 122.737 121.223 -0.108 0.000 2.109 156 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 156 L C 1.368 178.190 176.870 -0.080 0.000 1.086 156 L CA 1.130 55.901 54.840 -0.114 0.000 0.760 156 L CB -0.108 41.876 42.059 -0.126 0.000 0.910 156 L HN 0.418 nan 8.230 nan 0.000 0.437 157 T N -3.057 111.465 114.554 -0.053 0.000 2.942 157 T HA 0.436 4.785 4.350 -0.002 0.000 0.289 157 T C -0.200 174.484 174.700 -0.027 0.000 1.044 157 T CA -0.925 61.152 62.100 -0.038 0.000 1.023 157 T CB 2.156 71.010 68.868 -0.024 0.000 1.123 157 T HN -0.086 nan 8.240 nan 0.000 0.512 158 R N 0.402 120.889 120.500 -0.023 0.000 2.537 158 R HA 0.492 4.831 4.340 -0.002 0.000 0.280 158 R C -1.156 175.140 176.300 -0.007 0.000 1.058 158 R CA -0.078 56.011 56.100 -0.018 0.000 1.057 158 R CB -0.073 30.216 30.300 -0.018 0.000 0.973 158 R HN 0.570 nan 8.270 nan 0.000 0.438 159 V N 4.790 124.701 119.914 -0.005 0.000 2.588 159 V HA 0.297 4.415 4.120 -0.002 0.000 0.304 159 V C -0.112 175.984 176.094 0.003 0.000 1.042 159 V CA -0.618 61.684 62.300 0.004 0.000 0.877 159 V CB 1.782 33.610 31.823 0.009 0.000 0.996 159 V HN 1.073 nan 8.190 nan 0.000 0.425 160 S N 3.129 118.832 115.700 0.006 0.000 2.617 160 S HA 0.113 4.582 4.470 -0.002 0.000 0.259 160 S C 1.605 176.209 174.600 0.006 0.000 1.301 160 S CA 0.275 58.478 58.200 0.004 0.000 0.984 160 S CB 1.130 64.334 63.200 0.006 0.000 0.954 160 S HN 1.175 nan 8.310 nan 0.000 0.572 161 S N 1.334 117.037 115.700 0.005 0.000 2.399 161 S HA -0.212 4.257 4.470 -0.002 0.000 0.231 161 S C 1.457 176.062 174.600 0.009 0.000 1.022 161 S CA 1.147 59.351 58.200 0.006 0.000 0.983 161 S CB -1.105 62.097 63.200 0.005 0.000 0.803 161 S HN 0.932 nan 8.310 nan 0.000 0.480 162 N N 1.646 120.351 118.700 0.009 0.000 2.521 162 N HA 0.166 4.904 4.740 -0.002 0.000 0.188 162 N C 1.298 176.816 175.510 0.014 0.000 1.146 162 N CA 0.955 54.012 53.050 0.011 0.000 0.893 162 N CB -0.598 37.895 38.487 0.011 0.000 0.975 162 N HN 0.715 nan 8.380 nan 0.000 0.451 163 G N -0.562 108.247 108.800 0.015 0.000 2.213 163 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.226 163 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.226 163 G C 0.005 174.918 174.900 0.021 0.000 0.992 163 G CA 0.264 45.376 45.100 0.019 0.000 0.632 163 G HN 0.862 nan 8.290 nan 0.000 0.511 164 S N 1.927 117.639 115.700 0.019 0.000 2.562 164 S HA 0.721 5.190 4.470 -0.002 0.000 0.275 164 S C -1.820 172.793 174.600 0.022 0.000 1.281 164 S CA -0.875 57.338 58.200 0.022 0.000 1.045 164 S CB 2.473 65.685 63.200 0.021 0.000 0.962 164 S HN 0.347 nan 8.310 nan 0.000 0.503 165 P HA 0.171 nan 4.420 nan 0.000 0.272 165 P C -0.893 176.421 177.300 0.022 0.000 1.230 165 P CA -0.275 62.841 63.100 0.027 0.000 0.788 165 P CB 0.453 32.177 31.700 0.040 0.000 0.949 166 Q N 0.150 119.958 119.800 0.014 0.000 2.301 166 Q HA 0.525 4.864 4.340 -0.002 0.000 0.267 166 Q C 0.575 176.577 176.000 0.004 0.000 1.035 166 Q CA -0.810 54.997 55.803 0.006 0.000 0.856 166 Q CB 2.113 30.849 28.738 -0.003 0.000 1.337 166 Q HN 0.527 nan 8.270 nan 0.000 0.450 167 G N 0.255 109.052 108.800 -0.004 0.000 2.616 167 G HA2 0.235 4.194 3.960 -0.002 0.000 0.268 167 G HA3 0.235 4.194 3.960 -0.002 0.000 0.268 167 G C 0.016 174.897 174.900 -0.031 0.000 1.213 167 G CA 0.028 45.116 45.100 -0.019 0.000 0.926 167 G HN 0.950 nan 8.290 nan 0.000 0.523 168 S N -2.101 113.572 115.700 -0.046 0.000 3.410 168 S HA -0.174 4.294 4.470 -0.002 0.000 0.369 168 S C 0.192 174.768 174.600 -0.041 0.000 0.961 168 S CA 0.751 58.922 58.200 -0.048 0.000 1.248 168 S CB -1.972 61.197 63.200 -0.051 0.000 0.914 168 S HN 1.475 nan 8.310 nan 0.000 0.497 169 S N -0.421 115.258 115.700 -0.036 0.000 2.532 169 S HA 0.832 5.301 4.470 -0.002 0.000 0.301 169 S C -0.609 173.964 174.600 -0.045 0.000 1.083 169 S CA -0.049 58.129 58.200 -0.037 0.000 1.025 169 S CB 2.071 65.254 63.200 -0.028 0.000 1.056 169 S HN 1.528 nan 8.310 nan 0.000 0.494 170 V N 2.983 122.864 119.914 -0.054 0.000 2.851 170 V HA 0.924 5.042 4.120 -0.002 0.000 0.307 170 V C -0.184 175.864 176.094 -0.076 0.000 1.129 170 V CA 0.443 62.700 62.300 -0.070 0.000 0.932 170 V CB 1.573 33.349 31.823 -0.079 0.000 1.024 170 V HN 1.191 nan 8.190 nan 0.000 0.426 171 G N 5.239 113.985 108.800 -0.090 0.000 2.673 171 G HA2 0.804 4.763 3.960 -0.002 0.000 0.292 171 G HA3 0.804 4.763 3.960 -0.002 0.000 0.292 171 G C -1.806 173.032 174.900 -0.105 0.000 1.450 171 G CA -0.885 44.160 45.100 -0.091 0.000 0.837 171 G HN 0.820 nan 8.290 nan 0.000 0.505 172 R N -0.942 119.506 120.500 -0.087 0.000 2.739 172 R HA 0.797 5.136 4.340 -0.002 0.000 0.271 172 R C -1.050 175.223 176.300 -0.044 0.000 1.010 172 R CA -0.838 55.228 56.100 -0.056 0.000 0.897 172 R CB 2.472 32.773 30.300 0.003 0.000 1.236 172 R HN 0.975 nan 8.270 nan 0.000 0.466 173 A N 2.018 124.809 122.820 -0.047 0.000 2.359 173 A HA 0.705 5.024 4.320 -0.002 0.000 0.303 173 A C -1.508 176.100 177.584 0.042 0.000 1.066 173 A CA -0.579 51.443 52.037 -0.025 0.000 0.730 173 A CB 0.833 19.788 19.000 -0.075 0.000 1.211 173 A HN 0.376 nan 8.150 nan 0.000 0.439 174 L N 1.992 123.276 121.223 0.101 0.000 2.346 174 L HA 0.574 4.913 4.340 -0.002 0.000 0.274 174 L C -0.145 176.855 176.870 0.217 0.000 1.007 174 L CA -0.390 54.531 54.840 0.135 0.000 0.818 174 L CB 1.320 43.389 42.059 0.017 0.000 1.284 174 L HN 0.697 nan 8.230 nan 0.000 0.424 175 F N 0.921 120.941 119.950 0.117 0.000 2.518 175 F HA 0.009 4.535 4.527 -0.002 0.000 0.359 175 F C 1.034 176.829 175.800 -0.008 0.000 1.118 175 F CA 0.158 58.096 58.000 -0.103 0.000 1.287 175 F CB 0.493 39.185 39.000 -0.512 0.000 1.132 175 F HN 0.518 nan 8.300 nan 0.000 0.587 176 Y N 4.190 123.894 120.300 -0.994 0.000 2.263 176 Y HA 0.172 4.721 4.550 -0.002 0.000 0.292 176 Y C 1.137 176.781 175.900 -0.428 0.000 1.130 176 Y CA 1.084 58.836 58.100 -0.579 0.000 1.179 176 Y CB -0.484 37.633 38.460 -0.572 0.000 0.998 176 Y HN 0.567 nan 8.280 nan 0.000 0.532 177 A N 1.675 124.296 122.820 -0.332 0.000 2.401 177 A HA 0.355 4.673 4.320 -0.002 0.000 0.259 177 A C -2.413 175.265 177.584 0.157 0.000 1.103 177 A CA -1.430 50.633 52.037 0.044 0.000 0.789 177 A CB -0.481 18.663 19.000 0.240 0.000 1.035 177 A HN 0.191 nan 8.150 nan 0.000 0.491 178 P HA 0.269 nan 4.420 nan 0.000 0.269 178 P C -0.772 176.800 177.300 0.453 0.000 1.217 178 P CA -0.063 63.173 63.100 0.225 0.000 0.783 178 P CB 0.568 32.337 31.700 0.116 0.000 0.898 179 V N 1.542 121.714 119.914 0.429 0.000 2.604 179 V HA 0.217 4.336 4.120 -0.002 0.000 0.305 179 V C -0.077 176.063 176.094 0.076 0.000 1.043 179 V CA -0.499 61.991 62.300 0.316 0.000 0.888 179 V CB 1.380 33.336 31.823 0.222 0.000 0.995 179 V HN 0.569 nan 8.190 nan 0.000 0.429 180 H N 3.452 122.258 119.070 -0.439 0.000 2.908 180 H HA 0.291 4.846 4.556 -0.002 0.000 0.269 180 H C 0.727 175.780 175.328 -0.460 0.000 1.303 180 H CA -0.490 54.915 56.048 -1.071 0.000 1.341 180 H CB 0.954 29.913 29.762 -1.338 0.000 1.519 180 H HN 0.659 nan 8.280 nan 0.000 0.505 181 I N 5.728 126.188 120.570 -0.182 0.000 2.716 181 I HA -0.009 4.160 4.170 -0.002 0.000 0.259 181 I C 0.007 176.216 176.117 0.154 0.000 1.172 181 I CA 0.402 61.728 61.300 0.042 0.000 1.478 181 I CB 0.123 38.176 38.000 0.088 0.000 1.104 181 I HN 0.540 nan 8.210 nan 0.000 0.439 182 W N -0.412 120.854 121.300 -0.056 0.000 3.062 182 W HA 0.671 5.330 4.660 -0.002 0.000 0.336 182 W C -1.068 175.310 176.519 -0.234 0.000 1.224 182 W CA -0.738 56.557 57.345 -0.083 0.000 1.159 182 W CB 0.968 30.444 29.460 0.027 0.000 1.454 182 W HN -0.279 nan 8.180 nan 0.000 0.569 183 E N 0.618 120.992 120.200 0.290 0.000 2.347 183 E HA 0.200 4.549 4.350 -0.002 0.000 0.285 183 E C -0.127 176.633 176.600 0.266 0.000 0.925 183 E CA -0.291 56.191 56.400 0.136 0.000 0.779 183 E CB 2.717 32.219 29.700 -0.331 0.000 1.233 183 E HN 0.447 nan 8.360 nan 0.000 0.414 184 S N 1.275 117.172 115.700 0.329 0.000 2.419 184 S HA -0.110 4.358 4.470 -0.002 0.000 0.233 184 S C 1.592 176.249 174.600 0.094 0.000 1.016 184 S CA 1.168 59.479 58.200 0.185 0.000 0.974 184 S CB 0.099 63.406 63.200 0.178 0.000 0.786 184 S HN 0.455 nan 8.310 nan 0.000 0.492 185 S N 0.878 116.630 115.700 0.086 0.000 2.447 185 S HA 0.233 4.702 4.470 -0.002 0.000 0.233 185 S C 0.828 175.446 174.600 0.029 0.000 1.006 185 S CA 0.392 58.622 58.200 0.050 0.000 0.957 185 S CB -0.240 62.988 63.200 0.048 0.000 0.773 185 S HN 0.578 nan 8.310 nan 0.000 0.507 186 A N 0.381 123.217 122.820 0.027 0.000 2.371 186 A HA 0.458 4.777 4.320 -0.002 0.000 0.257 186 A C 1.245 178.834 177.584 0.008 0.000 1.089 186 A CA -0.351 51.691 52.037 0.010 0.000 0.794 186 A CB 0.623 19.624 19.000 0.002 0.000 1.029 186 A HN 0.178 nan 8.150 nan 0.000 0.488 187 V N 1.987 121.900 119.914 -0.003 0.000 2.446 187 V HA -0.024 4.095 4.120 -0.002 0.000 0.244 187 V C 0.502 176.585 176.094 -0.018 0.000 1.039 187 V CA 1.366 63.659 62.300 -0.012 0.000 1.045 187 V CB -0.061 31.752 31.823 -0.016 0.000 0.681 187 V HN 0.587 nan 8.190 nan 0.000 0.459 188 V N -0.114 119.790 119.914 -0.017 0.000 2.588 188 V HA 0.844 4.963 4.120 -0.002 0.000 0.304 188 V C -0.353 175.739 176.094 -0.002 0.000 1.042 188 V CA -0.538 61.747 62.300 -0.025 0.000 0.877 188 V CB 1.386 33.183 31.823 -0.042 0.000 0.996 188 V HN 0.233 nan 8.190 nan 0.000 0.425 189 A N 3.399 126.232 122.820 0.021 0.000 2.343 189 A HA 0.955 5.274 4.320 -0.002 0.000 0.316 189 A C -0.153 177.473 177.584 0.069 0.000 1.104 189 A CA -0.335 51.747 52.037 0.076 0.000 0.768 189 A CB 1.649 20.748 19.000 0.164 0.000 1.213 189 A HN 1.190 nan 8.150 nan 0.000 0.456 190 S N 0.767 116.505 115.700 0.063 0.000 2.595 190 S HA 0.922 5.391 4.470 -0.002 0.000 0.281 190 S C -0.730 173.934 174.600 0.108 0.000 1.117 190 S CA -0.673 57.523 58.200 -0.008 0.000 0.873 190 S CB 1.406 64.543 63.200 -0.105 0.000 1.108 190 S HN 1.642 nan 8.310 nan 0.000 0.477 191 F N -0.955 119.032 119.950 0.062 0.000 2.613 191 F HA 0.867 5.393 4.527 -0.002 0.000 0.310 191 F C -1.327 174.408 175.800 -0.108 0.000 1.085 191 F CA -0.913 57.033 58.000 -0.090 0.000 0.945 191 F CB 1.520 40.567 39.000 0.078 0.000 1.298 191 F HN 0.764 nan 8.300 nan 0.000 0.455 192 D N 1.238 121.590 120.400 -0.080 0.000 2.596 192 D HA 0.686 5.325 4.640 -0.002 0.000 0.234 192 D C -1.689 174.541 176.300 -0.117 0.000 1.181 192 D CA -0.878 53.092 54.000 -0.050 0.000 0.856 192 D CB 2.324 43.062 40.800 -0.104 0.000 1.498 192 D HN 1.031 nan 8.370 nan 0.000 0.446 193 A N 0.559 123.360 122.820 -0.031 0.000 2.549 193 A HA 0.688 5.007 4.320 -0.002 0.000 0.297 193 A C -1.068 176.542 177.584 0.044 0.000 1.061 193 A CA -0.588 51.429 52.037 -0.033 0.000 0.690 193 A CB 2.221 21.014 19.000 -0.345 0.000 1.287 193 A HN 0.445 nan 8.150 nan 0.000 0.402 194 T N 1.633 116.284 114.554 0.162 0.000 2.893 194 T HA 0.745 5.094 4.350 -0.002 0.000 0.293 194 T C -1.089 173.836 174.700 0.374 0.000 1.027 194 T CA -0.173 61.981 62.100 0.090 0.000 0.988 194 T CB 0.885 69.786 68.868 0.054 0.000 1.043 194 T HN 1.106 nan 8.240 nan 0.000 0.461 195 F N -0.375 119.661 119.950 0.144 0.000 2.601 195 F HA 0.810 5.336 4.527 -0.002 0.000 0.309 195 F C -0.225 175.696 175.800 0.201 0.000 1.089 195 F CA -1.107 57.049 58.000 0.259 0.000 0.940 195 F CB 1.171 40.315 39.000 0.240 0.000 1.273 195 F HN 0.542 nan 8.300 nan 0.000 0.450 196 T N 0.703 115.473 114.554 0.359 0.000 2.888 196 T HA 0.844 5.193 4.350 -0.002 0.000 0.284 196 T C -1.004 173.916 174.700 0.367 0.000 1.017 196 T CA -0.575 61.619 62.100 0.157 0.000 1.022 196 T CB 1.707 70.603 68.868 0.048 0.000 1.013 196 T HN 1.022 nan 8.240 nan 0.000 0.465 197 F N 0.864 120.930 119.950 0.193 0.000 2.662 197 F HA 0.844 5.370 4.527 -0.002 0.000 0.312 197 F C -2.068 173.855 175.800 0.204 0.000 1.113 197 F CA -1.833 56.310 58.000 0.238 0.000 0.951 197 F CB 1.550 40.746 39.000 0.327 0.000 1.344 197 F HN 0.630 nan 8.300 nan 0.000 0.462 198 L N 3.481 124.919 121.223 0.359 0.000 2.504 198 L HA 0.587 4.926 4.340 -0.002 0.000 0.265 198 L C -1.683 175.388 176.870 0.336 0.000 0.975 198 L CA -0.965 54.030 54.840 0.258 0.000 0.864 198 L CB 1.205 43.356 42.059 0.154 0.000 1.212 198 L HN 0.720 nan 8.230 nan 0.000 0.416 199 I N 4.802 125.627 120.570 0.425 0.000 2.307 199 I HA 0.399 4.568 4.170 -0.002 0.000 0.289 199 I C -0.093 176.144 176.117 0.201 0.000 1.021 199 I CA -0.311 61.187 61.300 0.330 0.000 1.224 199 I CB 1.081 39.325 38.000 0.406 0.000 1.376 199 I HN 0.556 nan 8.210 nan 0.000 0.470 200 K N 4.635 125.117 120.400 0.137 0.000 2.378 200 K HA 0.678 4.997 4.320 -0.002 0.000 0.252 200 K C -1.163 175.475 176.600 0.063 0.000 0.931 200 K CA -0.430 55.905 56.287 0.080 0.000 0.794 200 K CB 2.050 34.590 32.500 0.066 0.000 1.181 200 K HN 0.524 nan 8.250 nan 0.000 0.425 201 S N 0.753 116.474 115.700 0.035 0.000 2.556 201 S HA 0.312 4.781 4.470 -0.002 0.000 0.271 201 S C -0.458 174.147 174.600 0.009 0.000 1.135 201 S CA -0.550 57.668 58.200 0.030 0.000 0.858 201 S CB 1.463 64.684 63.200 0.034 0.000 1.114 201 S HN 0.651 nan 8.310 nan 0.000 0.468 202 S N 1.561 117.271 115.700 0.017 0.000 2.650 202 S HA 0.349 4.817 4.470 -0.002 0.000 0.240 202 S C -0.263 174.346 174.600 0.015 0.000 1.007 202 S CA -0.434 57.770 58.200 0.008 0.000 0.984 202 S CB -0.215 62.992 63.200 0.013 0.000 0.910 202 S HN 0.616 nan 8.310 nan 0.000 0.509 203 D N 2.302 122.718 120.400 0.026 0.000 2.360 203 D HA 0.338 4.977 4.640 -0.002 0.000 0.242 203 D C 1.104 177.393 176.300 -0.018 0.000 1.184 203 D CA -0.035 53.991 54.000 0.043 0.000 0.930 203 D CB 0.773 41.632 40.800 0.098 0.000 1.161 203 D HN 0.069 nan 8.370 nan 0.000 0.447 204 S N -0.330 115.366 115.700 -0.007 0.000 2.392 204 S HA -0.180 4.289 4.470 -0.002 0.000 0.232 204 S C 0.751 175.253 174.600 -0.163 0.000 1.041 204 S CA 1.326 59.491 58.200 -0.058 0.000 1.026 204 S CB -0.236 62.978 63.200 0.023 0.000 0.845 204 S HN 0.486 nan 8.310 nan 0.000 0.465 205 H N 0.021 118.804 119.070 -0.478 0.000 2.954 205 H HA 0.315 4.870 4.556 -0.002 0.000 0.361 205 H C -3.162 172.015 175.328 -0.251 0.000 1.122 205 H CA -1.925 53.892 56.048 -0.384 0.000 1.217 205 H CB 2.002 31.467 29.762 -0.495 0.000 1.776 205 H HN -0.050 nan 8.280 nan 0.000 0.533 206 P HA 0.395 nan 4.420 nan 0.000 0.272 206 P C -1.051 176.484 177.300 0.391 0.000 1.223 206 P CA -0.168 63.030 63.100 0.164 0.000 0.784 206 P CB 1.587 33.328 31.700 0.070 0.000 0.923 207 A N 1.693 124.675 122.820 0.270 0.000 2.568 207 A HA 0.417 4.736 4.320 -0.002 0.000 0.291 207 A C 0.145 177.819 177.584 0.149 0.000 1.159 207 A CA -0.398 51.786 52.037 0.246 0.000 0.679 207 A CB 0.128 19.195 19.000 0.112 0.000 1.285 207 A HN 0.360 nan 8.150 nan 0.000 0.428 208 D N -0.612 119.854 120.400 0.109 0.000 2.289 208 D HA 0.406 5.044 4.640 -0.002 0.000 0.207 208 D C 0.795 177.181 176.300 0.144 0.000 0.966 208 D CA 1.952 56.035 54.000 0.139 0.000 0.868 208 D CB 0.406 41.253 40.800 0.078 0.000 0.943 208 D HN 1.199 nan 8.370 nan 0.000 0.514 209 G N -0.517 108.349 108.800 0.110 0.000 2.361 209 G HA2 0.139 4.098 3.960 -0.002 0.000 0.331 209 G HA3 0.139 4.098 3.960 -0.002 0.000 0.331 209 G C -1.691 173.219 174.900 0.016 0.000 1.324 209 G CA -1.026 44.129 45.100 0.092 0.000 0.984 209 G HN 0.030 nan 8.290 nan 0.000 0.586 210 I N 0.393 120.941 120.570 -0.035 0.000 2.608 210 I HA 0.708 4.877 4.170 -0.002 0.000 0.295 210 I C 0.320 176.377 176.117 -0.099 0.000 1.049 210 I CA -0.991 60.244 61.300 -0.107 0.000 1.063 210 I CB 2.155 40.058 38.000 -0.162 0.000 1.248 210 I HN 1.038 nan 8.210 nan 0.000 0.424 211 A N 4.990 127.741 122.820 -0.115 0.000 2.386 211 A HA 0.691 5.010 4.320 -0.002 0.000 0.311 211 A C -1.295 176.261 177.584 -0.048 0.000 1.068 211 A CA -0.425 51.596 52.037 -0.027 0.000 0.743 211 A CB 1.292 20.288 19.000 -0.008 0.000 1.258 211 A HN 0.580 nan 8.150 nan 0.000 0.429 212 F N 3.445 123.363 119.950 -0.054 0.000 2.410 212 F HA 0.680 5.206 4.527 -0.002 0.000 0.348 212 F C -0.687 175.195 175.800 0.137 0.000 1.106 212 F CA -0.959 57.021 58.000 -0.034 0.000 1.163 212 F CB 0.499 39.599 39.000 0.166 0.000 1.129 212 F HN 0.561 nan 8.300 nan 0.000 0.516 213 F N 5.355 124.744 119.950 -0.935 0.000 2.629 213 F HA 0.822 5.348 4.527 -0.002 0.000 0.316 213 F C -1.951 173.347 175.800 -0.837 0.000 1.081 213 F CA -1.852 55.719 58.000 -0.715 0.000 0.954 213 F CB 1.149 39.908 39.000 -0.401 0.000 1.337 213 F HN 0.268 nan 8.300 nan 0.000 0.474 214 I N 2.452 122.742 120.570 -0.466 0.000 2.499 214 I HA 0.582 4.751 4.170 -0.002 0.000 0.288 214 I C -0.805 175.266 176.117 -0.076 0.000 1.048 214 I CA -0.592 60.476 61.300 -0.387 0.000 1.062 214 I CB 2.231 40.039 38.000 -0.321 0.000 1.238 214 I HN 0.899 nan 8.210 nan 0.000 0.426 215 S N 3.099 118.771 115.700 -0.047 0.000 2.661 215 S HA 0.494 4.962 4.470 -0.002 0.000 0.285 215 S C -0.718 173.897 174.600 0.025 0.000 1.138 215 S CA -1.111 57.125 58.200 0.060 0.000 0.855 215 S CB 1.433 64.750 63.200 0.195 0.000 1.136 215 S HN 0.755 nan 8.310 nan 0.000 0.484 216 N N 0.343 119.064 118.700 0.035 0.000 2.232 216 N HA -0.030 4.709 4.740 -0.002 0.000 0.251 216 N C 1.464 176.982 175.510 0.013 0.000 1.242 216 N CA 0.188 53.255 53.050 0.029 0.000 0.837 216 N CB -0.129 38.372 38.487 0.024 0.000 1.079 216 N HN 0.792 nan 8.380 nan 0.000 0.461 217 I N -2.355 118.220 120.570 0.009 0.000 2.454 217 I HA -0.187 3.982 4.170 -0.002 0.000 0.254 217 I C 0.557 176.646 176.117 -0.047 0.000 1.156 217 I CA 1.224 62.514 61.300 -0.017 0.000 1.433 217 I CB -0.484 37.499 38.000 -0.029 0.000 1.082 217 I HN 0.600 nan 8.210 nan 0.000 0.432 218 D N 1.288 121.664 120.400 -0.040 0.000 2.460 218 D HA 0.066 4.705 4.640 -0.002 0.000 0.229 218 D C 0.604 176.879 176.300 -0.040 0.000 1.170 218 D CA -0.201 53.767 54.000 -0.053 0.000 0.827 218 D CB -0.066 40.702 40.800 -0.053 0.000 0.973 218 D HN 0.246 nan 8.370 nan 0.000 0.496 219 S N 0.459 116.146 115.700 -0.022 0.000 2.562 219 S HA 0.346 4.814 4.470 -0.002 0.000 0.281 219 S C 0.147 174.727 174.600 -0.034 0.000 1.333 219 S CA -0.324 57.865 58.200 -0.018 0.000 1.052 219 S CB 0.399 63.621 63.200 0.036 0.000 0.884 219 S HN 0.456 nan 8.310 nan 0.000 0.506 220 S N 4.305 119.966 115.700 -0.064 0.000 2.627 220 S HA 0.583 5.052 4.470 -0.002 0.000 0.283 220 S C -0.454 174.076 174.600 -0.117 0.000 1.127 220 S CA -1.037 57.117 58.200 -0.076 0.000 0.863 220 S CB 0.578 63.739 63.200 -0.065 0.000 1.121 220 S HN 0.681 nan 8.310 nan 0.000 0.479 221 I N 2.419 122.917 120.570 -0.120 0.000 2.662 221 I HA 0.185 4.354 4.170 -0.002 0.000 0.285 221 I C -2.132 173.912 176.117 -0.120 0.000 1.161 221 I CA -1.483 59.728 61.300 -0.149 0.000 1.415 221 I CB 0.086 38.011 38.000 -0.125 0.000 1.385 221 I HN 0.468 nan 8.210 nan 0.000 0.552 222 P HA 0.006 nan 4.420 nan 0.000 0.265 222 P C -0.497 176.763 177.300 -0.067 0.000 1.193 222 P CA -0.249 62.799 63.100 -0.087 0.000 0.765 222 P CB 0.370 32.022 31.700 -0.081 0.000 0.823 223 S N 1.747 117.417 115.700 -0.050 0.000 2.537 223 S HA 0.354 4.822 4.470 -0.002 0.000 0.286 223 S C 1.283 175.861 174.600 -0.037 0.000 1.299 223 S CA 0.144 58.318 58.200 -0.043 0.000 1.067 223 S CB -0.314 62.865 63.200 -0.035 0.000 0.864 223 S HN 1.001 nan 8.310 nan 0.000 0.494 224 G N 1.823 110.600 108.800 -0.039 0.000 2.136 224 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.242 224 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.242 224 G C 0.378 175.258 174.900 -0.034 0.000 0.989 224 G CA 0.181 45.260 45.100 -0.035 0.000 0.682 224 G HN 1.785 nan 8.290 nan 0.000 0.522 225 S N 0.011 115.684 115.700 -0.045 0.000 2.602 225 S HA 0.477 4.946 4.470 -0.002 0.000 0.246 225 S C 1.043 175.613 174.600 -0.049 0.000 1.009 225 S CA 0.715 58.890 58.200 -0.042 0.000 1.052 225 S CB 0.069 63.229 63.200 -0.067 0.000 0.778 225 S HN 1.411 nan 8.310 nan 0.000 0.455 226 T N -1.547 112.979 114.554 -0.046 0.000 2.698 226 T HA 0.619 4.967 4.350 -0.002 0.000 0.295 226 T C 1.288 175.966 174.700 -0.037 0.000 1.007 226 T CA 0.126 62.198 62.100 -0.046 0.000 0.980 226 T CB -0.018 68.820 68.868 -0.050 0.000 1.036 226 T HN 1.305 nan 8.240 nan 0.000 0.526 227 G N 1.799 110.575 108.800 -0.040 0.000 2.574 227 G HA2 -0.389 3.569 3.960 -0.002 0.000 0.286 227 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.286 227 G C 0.790 175.690 174.900 -0.001 0.000 1.212 227 G CA 0.987 46.062 45.100 -0.040 0.000 0.979 227 G HN 1.281 nan 8.290 nan 0.000 0.557 228 R N 0.464 120.972 120.500 0.013 0.000 2.249 228 R HA 0.137 4.476 4.340 -0.002 0.000 0.230 228 R C 2.310 178.652 176.300 0.070 0.000 1.121 228 R CA 2.077 58.215 56.100 0.063 0.000 0.997 228 R CB -0.422 29.917 30.300 0.065 0.000 0.867 228 R HN 0.483 nan 8.270 nan 0.000 0.465 229 L N 0.846 122.101 121.223 0.052 0.000 2.592 229 L HA 0.226 4.565 4.340 -0.002 0.000 0.227 229 L C 0.626 177.534 176.870 0.064 0.000 1.127 229 L CA -0.046 54.848 54.840 0.091 0.000 0.884 229 L CB -0.124 41.979 42.059 0.073 0.000 1.065 229 L HN 0.212 nan 8.230 nan 0.000 0.457 230 L N 0.354 121.585 121.223 0.014 0.000 4.429 230 L HA -0.299 4.040 4.340 -0.002 0.000 0.422 230 L C 1.206 177.994 176.870 -0.136 0.000 1.149 230 L CA 0.375 55.194 54.840 -0.035 0.000 0.972 230 L CB -2.337 39.725 42.059 0.004 0.000 2.059 230 L HN 0.566 nan 8.230 nan 0.000 0.870 231 G N -0.800 107.914 108.800 -0.142 0.000 2.168 231 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.257 231 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.257 231 G C 0.663 175.338 174.900 -0.376 0.000 0.997 231 G CA 0.665 45.632 45.100 -0.221 0.000 0.708 231 G HN 0.454 nan 8.290 nan 0.000 0.520 232 L N -2.474 118.506 121.223 -0.404 0.000 2.500 232 L HA 0.483 4.822 4.340 -0.002 0.000 0.219 232 L C 0.569 176.904 176.870 -0.891 0.000 1.057 232 L CA 0.282 54.660 54.840 -0.770 0.000 0.854 232 L CB 0.243 41.774 42.059 -0.880 0.000 1.078 232 L HN 0.136 nan 8.230 nan 0.000 0.480 233 F N -0.410 119.458 119.950 -0.136 0.000 2.563 233 F HA 0.394 4.920 4.527 -0.002 0.000 0.316 233 F C -1.768 173.987 175.800 -0.074 0.000 1.076 233 F CA -2.057 55.888 58.000 -0.091 0.000 0.921 233 F CB 0.951 39.911 39.000 -0.066 0.000 1.209 233 F HN -0.300 nan 8.300 nan 0.000 0.462 234 P HA 0.041 nan 4.420 nan 0.000 0.236 234 P C -0.863 176.469 177.300 0.054 0.000 1.177 234 P CA 0.953 64.085 63.100 0.054 0.000 0.773 234 P CB 0.167 31.887 31.700 0.034 0.000 0.878 235 D N -2.660 117.787 120.400 0.078 0.000 2.692 235 D HA 0.420 5.059 4.640 -0.002 0.000 0.290 235 D C -0.486 175.812 176.300 -0.003 0.000 1.281 235 D CA -0.946 53.071 54.000 0.028 0.000 0.804 235 D CB -0.006 40.798 40.800 0.008 0.000 1.331 235 D HN -0.193 nan 8.370 nan 0.000 0.432 236 A N -0.030 122.769 122.820 -0.035 0.000 2.415 236 A HA 0.242 4.561 4.320 -0.002 0.000 0.248 236 A C 0.169 177.688 177.584 -0.108 0.000 1.299 236 A CA -0.420 51.571 52.037 -0.076 0.000 0.899 236 A CB -1.346 17.628 19.000 -0.042 0.000 0.997 236 A HN 0.475 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.637 118.700 -0.104 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 237 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 237 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667