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 1vam_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 D N 1.409 121.789 120.400 -0.033 0.000 2.400 2 D HA 0.357 4.996 4.640 -0.001 0.000 0.238 2 D C 0.109 176.394 176.300 -0.025 0.000 1.157 2 D CA 0.917 54.890 54.000 -0.045 0.000 0.889 2 D CB 0.711 41.449 40.800 -0.103 0.000 1.199 2 D HN 0.422 nan 8.370 nan 0.000 0.436 3 T N 2.014 116.565 114.554 -0.005 0.000 2.743 3 T HA 0.511 4.860 4.350 -0.001 0.000 0.293 3 T C 0.417 175.117 174.700 -0.001 0.000 0.945 3 T CA -0.296 61.820 62.100 0.027 0.000 1.030 3 T CB 0.428 69.328 68.868 0.053 0.000 0.912 3 T HN 0.169 nan 8.240 nan 0.000 0.483 4 I N 2.807 123.381 120.570 0.006 0.000 2.647 4 I HA 0.535 4.704 4.170 -0.001 0.000 0.295 4 I C -1.012 175.142 176.117 0.061 0.000 1.078 4 I CA -1.050 60.221 61.300 -0.048 0.000 1.048 4 I CB 2.417 40.216 38.000 -0.335 0.000 1.239 4 I HN 0.281 nan 8.210 nan 0.000 0.421 5 V N 5.049 124.994 119.914 0.051 0.000 2.482 5 V HA 0.799 4.918 4.120 -0.001 0.000 0.295 5 V C -0.315 175.830 176.094 0.085 0.000 1.026 5 V CA -0.361 61.999 62.300 0.100 0.000 0.856 5 V CB 1.416 33.291 31.823 0.088 0.000 1.001 5 V HN 0.813 nan 8.190 nan 0.000 0.424 6 A N 4.293 127.198 122.820 0.140 0.000 2.485 6 A HA 0.988 5.307 4.320 -0.001 0.000 0.292 6 A C -1.275 176.424 177.584 0.192 0.000 1.147 6 A CA -0.728 51.393 52.037 0.139 0.000 0.750 6 A CB 2.329 21.398 19.000 0.115 0.000 1.331 6 A HN 0.662 nan 8.150 nan 0.000 0.419 7 V N 1.857 121.908 119.914 0.229 0.000 2.443 7 V HA 0.388 4.508 4.120 -0.001 0.000 0.293 7 V C -0.494 175.684 176.094 0.139 0.000 1.021 7 V CA -0.431 61.996 62.300 0.213 0.000 0.848 7 V CB 1.262 33.273 31.823 0.315 0.000 0.998 7 V HN 1.007 nan 8.190 nan 0.000 0.424 8 E N 5.288 125.522 120.200 0.057 0.000 2.191 8 E HA 0.714 5.064 4.350 -0.001 0.000 0.274 8 E C -1.460 175.053 176.600 -0.145 0.000 0.948 8 E CA -0.986 55.406 56.400 -0.014 0.000 0.802 8 E CB 2.125 31.830 29.700 0.008 0.000 1.137 8 E HN 0.374 nan 8.360 nan 0.000 0.397 9 L N 3.015 124.112 121.223 -0.210 0.000 2.335 9 L HA 0.247 4.586 4.340 -0.001 0.000 0.268 9 L C -0.680 176.132 176.870 -0.098 0.000 1.037 9 L CA -0.372 54.206 54.840 -0.437 0.000 0.895 9 L CB 0.784 42.422 42.059 -0.700 0.000 1.266 9 L HN 0.600 nan 8.230 nan 0.000 0.439 10 D N 0.593 120.930 120.400 -0.106 0.000 2.347 10 D HA 0.148 4.787 4.640 -0.001 0.000 0.235 10 D C 1.298 177.709 176.300 0.184 0.000 1.149 10 D CA 0.054 54.026 54.000 -0.046 0.000 0.850 10 D CB 1.373 41.945 40.800 -0.379 0.000 1.061 10 D HN 0.582 nan 8.370 nan 0.000 0.487 11 T N 1.290 116.006 114.554 0.271 0.000 3.035 11 T HA -0.022 4.327 4.350 -0.001 0.000 0.259 11 T C 0.746 175.588 174.700 0.236 0.000 1.078 11 T CA 0.299 62.554 62.100 0.258 0.000 1.132 11 T CB -0.187 68.819 68.868 0.230 0.000 0.900 11 T HN 0.345 nan 8.240 nan 0.000 0.480 12 Y N 3.250 123.651 120.300 0.168 0.000 2.331 12 Y HA 0.534 5.083 4.550 -0.001 0.000 0.338 12 Y C -3.031 172.971 175.900 0.170 0.000 0.992 12 Y CA -3.264 54.938 58.100 0.170 0.000 1.121 12 Y CB 1.899 40.463 38.460 0.173 0.000 1.184 12 Y HN -0.028 nan 8.280 nan 0.000 0.469 13 P HA 0.237 nan 4.420 nan 0.000 0.286 13 P C -1.543 175.677 177.300 -0.133 0.000 1.321 13 P CA -0.195 62.787 63.100 -0.196 0.000 0.790 13 P CB 0.367 31.912 31.700 -0.258 0.000 0.897 14 N N 1.219 119.992 118.700 0.121 0.000 2.801 14 N HA 0.089 4.828 4.740 -0.001 0.000 0.235 14 N C 1.228 176.766 175.510 0.047 0.000 1.069 14 N CA -0.288 52.873 53.050 0.184 0.000 0.946 14 N CB 0.244 38.855 38.487 0.206 0.000 1.212 14 N HN 0.323 nan 8.380 nan 0.000 0.509 15 T N -2.278 112.278 114.554 0.004 0.000 2.849 15 T HA -0.170 4.180 4.350 -0.001 0.000 0.270 15 T C 1.159 175.846 174.700 -0.022 0.000 1.066 15 T CA 1.081 63.158 62.100 -0.037 0.000 1.130 15 T CB -0.037 68.804 68.868 -0.045 0.000 0.864 15 T HN 0.169 nan 8.240 nan 0.000 0.481 16 D N 1.565 121.967 120.400 0.003 0.000 2.312 16 D HA 0.055 4.694 4.640 -0.001 0.000 0.211 16 D C 1.570 177.863 176.300 -0.011 0.000 0.964 16 D CA 0.586 54.584 54.000 -0.003 0.000 0.877 16 D CB -0.178 40.625 40.800 0.006 0.000 0.924 16 D HN 0.792 nan 8.370 nan 0.000 0.515 17 I N -5.346 115.219 120.570 -0.009 0.000 3.936 17 I HA 0.474 4.643 4.170 -0.001 0.000 0.330 17 I C 1.150 177.245 176.117 -0.037 0.000 1.509 17 I CA 0.050 61.337 61.300 -0.022 0.000 1.126 17 I CB 0.707 38.699 38.000 -0.014 0.000 1.115 17 I HN -0.031 nan 8.210 nan 0.000 0.424 18 G N 0.644 109.417 108.800 -0.045 0.000 2.238 18 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 18 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 18 G C -0.193 174.645 174.900 -0.104 0.000 0.996 18 G CA -0.033 45.027 45.100 -0.067 0.000 0.632 18 G HN 0.434 nan 8.290 nan 0.000 0.503 19 D N 2.555 122.902 120.400 -0.089 0.000 2.488 19 D HA 0.394 5.033 4.640 -0.001 0.000 0.238 19 D C -1.370 174.721 176.300 -0.347 0.000 1.138 19 D CA -0.405 53.485 54.000 -0.182 0.000 0.873 19 D CB 0.956 41.736 40.800 -0.034 0.000 1.183 19 D HN 0.181 nan 8.370 nan 0.000 0.458 20 P HA 0.080 nan 4.420 nan 0.000 0.288 20 P C 0.132 177.022 177.300 -0.684 0.000 1.291 20 P CA -0.206 62.481 63.100 -0.690 0.000 0.766 20 P CB 0.480 31.569 31.700 -1.019 0.000 1.242 21 S N -1.393 113.876 115.700 -0.719 0.000 2.743 21 S HA 0.197 4.666 4.470 -0.001 0.000 0.230 21 S C -0.445 174.018 174.600 -0.228 0.000 0.950 21 S CA 0.019 58.006 58.200 -0.355 0.000 0.976 21 S CB -1.203 61.946 63.200 -0.085 0.000 0.779 21 S HN 0.414 nan 8.310 nan 0.000 0.487 22 Y N -3.382 116.905 120.300 -0.023 0.000 2.713 22 Y HA 0.591 5.141 4.550 -0.001 0.000 0.335 22 Y C -3.656 172.363 175.900 0.199 0.000 1.222 22 Y CA -3.313 54.811 58.100 0.041 0.000 1.061 22 Y CB -0.293 38.189 38.460 0.038 0.000 1.314 22 Y HN -0.260 nan 8.280 nan 0.000 0.453 23 P HA 0.174 nan 4.420 nan 0.000 0.266 23 P C -0.786 176.919 177.300 0.675 0.000 1.195 23 P CA 0.889 64.228 63.100 0.399 0.000 0.768 23 P CB 0.254 32.012 31.700 0.097 0.000 0.838 24 H N 1.201 120.593 119.070 0.538 0.000 2.948 24 H HA 0.567 5.123 4.556 -0.001 0.000 0.315 24 H C -0.993 174.538 175.328 0.338 0.000 1.360 24 H CA -1.093 55.262 56.048 0.511 0.000 1.125 24 H CB 0.497 30.459 29.762 0.334 0.000 1.844 24 H HN 0.283 nan 8.280 nan 0.000 0.529 25 I N -0.909 119.753 120.570 0.153 0.000 2.569 25 I HA 0.885 5.054 4.170 -0.001 0.000 0.296 25 I C -0.273 175.887 176.117 0.072 0.000 1.028 25 I CA -0.855 60.403 61.300 -0.071 0.000 1.082 25 I CB 2.231 40.111 38.000 -0.201 0.000 1.264 25 I HN 0.815 nan 8.210 nan 0.000 0.429 26 G N 5.565 114.386 108.800 0.036 0.000 2.690 26 G HA2 0.607 4.567 3.960 -0.001 0.000 0.291 26 G HA3 0.607 4.567 3.960 -0.001 0.000 0.291 26 G C -1.274 173.658 174.900 0.053 0.000 1.403 26 G CA -0.711 44.437 45.100 0.079 0.000 0.864 26 G HN 0.469 nan 8.290 nan 0.000 0.480 27 I N 1.601 122.182 120.570 0.019 0.000 2.315 27 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 27 I C -0.965 175.133 176.117 -0.033 0.000 1.006 27 I CA -0.686 60.625 61.300 0.018 0.000 1.265 27 I CB 1.327 39.322 38.000 -0.008 0.000 1.387 27 I HN 0.269 nan 8.210 nan 0.000 0.475 28 D N 7.289 127.723 120.400 0.057 0.000 2.349 28 D HA 0.371 5.010 4.640 -0.001 0.000 0.232 28 D C 0.002 176.374 176.300 0.119 0.000 1.071 28 D CA -0.189 53.855 54.000 0.074 0.000 0.832 28 D CB 1.912 42.838 40.800 0.210 0.000 1.086 28 D HN 0.147 nan 8.370 nan 0.000 0.504 29 I N 2.881 123.486 120.570 0.058 0.000 2.442 29 I HA 0.154 4.323 4.170 -0.001 0.000 0.279 29 I C 0.765 176.944 176.117 0.103 0.000 1.081 29 I CA -0.345 61.019 61.300 0.106 0.000 1.197 29 I CB 0.108 38.176 38.000 0.114 0.000 1.394 29 I HN 0.462 nan 8.210 nan 0.000 0.488 30 K N 1.235 121.753 120.400 0.196 0.000 3.446 30 K HA -0.165 4.155 4.320 -0.001 0.000 0.312 30 K C 0.220 176.881 176.600 0.101 0.000 1.329 30 K CA 0.913 57.334 56.287 0.225 0.000 0.935 30 K CB -0.935 31.638 32.500 0.122 0.000 1.281 30 K HN 0.628 nan 8.250 nan 0.000 0.457 31 S N -0.912 114.642 115.700 -0.243 0.000 2.552 31 S HA 0.321 4.791 4.470 -0.001 0.000 0.272 31 S C 0.144 174.013 174.600 -1.219 0.000 1.150 31 S CA -0.271 57.438 58.200 -0.819 0.000 0.849 31 S CB 2.261 65.245 63.200 -0.361 0.000 1.113 31 S HN 0.052 nan 8.310 nan 0.000 0.458 32 V N 3.107 122.180 119.914 -1.401 0.000 2.970 32 V HA 0.219 4.338 4.120 -0.001 0.000 0.260 32 V C 1.000 176.911 176.094 -0.305 0.000 1.100 32 V CA 1.251 63.110 62.300 -0.736 0.000 1.122 32 V CB -0.601 30.991 31.823 -0.384 0.000 0.721 32 V HN 0.731 nan 8.190 nan 0.000 0.483 33 R N 1.595 121.922 120.500 -0.289 0.000 2.351 33 R HA 0.221 4.561 4.340 -0.001 0.000 0.321 33 R C 0.562 176.781 176.300 -0.136 0.000 1.182 33 R CA -0.050 55.956 56.100 -0.157 0.000 1.011 33 R CB 0.202 30.419 30.300 -0.138 0.000 1.048 33 R HN 0.367 nan 8.270 nan 0.000 0.490 34 S N 2.518 118.169 115.700 -0.083 0.000 2.561 34 S HA -0.057 4.412 4.470 -0.001 0.000 0.294 34 S C 1.142 175.666 174.600 -0.127 0.000 1.294 34 S CA -0.005 58.149 58.200 -0.077 0.000 1.055 34 S CB 0.593 63.794 63.200 0.001 0.000 0.819 34 S HN 0.483 nan 8.310 nan 0.000 0.503 35 K N 0.890 121.152 120.400 -0.229 0.000 2.400 35 K HA 0.168 4.488 4.320 -0.001 0.000 0.194 35 K C 0.262 176.662 176.600 -0.334 0.000 1.033 35 K CA 0.476 56.553 56.287 -0.350 0.000 1.021 35 K CB 0.039 32.116 32.500 -0.706 0.000 0.808 35 K HN 0.552 nan 8.250 nan 0.000 0.505 36 K N 0.304 120.572 120.400 -0.220 0.000 2.580 36 K HA 0.113 4.432 4.320 -0.001 0.000 0.258 36 K C -1.446 175.163 176.600 0.015 0.000 0.936 36 K CA -0.212 56.033 56.287 -0.069 0.000 0.852 36 K CB 1.133 33.613 32.500 -0.033 0.000 1.329 36 K HN 0.001 nan 8.250 nan 0.000 0.430 37 T N 0.113 114.711 114.554 0.074 0.000 2.887 37 T HA 0.956 5.305 4.350 -0.001 0.000 0.292 37 T C -0.986 173.820 174.700 0.176 0.000 1.087 37 T CA -0.726 61.465 62.100 0.152 0.000 1.009 37 T CB 1.852 70.829 68.868 0.181 0.000 1.203 37 T HN 0.781 nan 8.240 nan 0.000 0.518 38 A N 0.886 123.854 122.820 0.246 0.000 2.547 38 A HA 0.721 5.041 4.320 -0.001 0.000 0.297 38 A C -0.571 177.232 177.584 0.365 0.000 1.056 38 A CA -1.032 51.151 52.037 0.243 0.000 0.688 38 A CB 1.498 20.601 19.000 0.172 0.000 1.282 38 A HN 1.066 nan 8.150 nan 0.000 0.400 39 K N 0.797 121.390 120.400 0.321 0.000 2.382 39 K HA 0.267 4.586 4.320 -0.001 0.000 0.275 39 K C -1.050 175.768 176.600 0.363 0.000 1.009 39 K CA 0.192 56.659 56.287 0.300 0.000 0.970 39 K CB 0.472 32.851 32.500 -0.201 0.000 0.934 39 K HN 0.688 nan 8.250 nan 0.000 0.479 40 W N 5.418 126.833 121.300 0.192 0.000 2.647 40 W HA 0.322 4.981 4.660 -0.001 0.000 0.328 40 W C -1.315 175.293 176.519 0.148 0.000 1.018 40 W CA -0.964 56.482 57.345 0.168 0.000 1.245 40 W CB 0.878 30.449 29.460 0.186 0.000 1.356 40 W HN 0.508 nan 8.180 nan 0.000 0.443 41 N N 7.482 126.168 118.700 -0.022 0.000 2.968 41 N HA 0.030 4.769 4.740 -0.001 0.000 0.271 41 N C 0.591 175.821 175.510 -0.466 0.000 1.174 41 N CA -0.067 52.860 53.050 -0.204 0.000 1.096 41 N CB 0.416 38.849 38.487 -0.091 0.000 1.403 41 N HN 0.474 nan 8.380 nan 0.000 0.522 42 M N 1.147 120.219 119.600 -0.880 0.000 2.243 42 M HA -0.092 4.387 4.480 -0.001 0.000 0.309 42 M C -0.200 175.741 176.300 -0.599 0.000 1.050 42 M CA 1.042 55.755 55.300 -0.979 0.000 1.139 42 M CB 0.361 32.329 32.600 -1.054 0.000 1.457 42 M HN 0.350 nan 8.290 nan 0.000 0.440 43 Q N 3.117 122.535 119.800 -0.637 0.000 3.090 43 Q HA 0.172 4.512 4.340 -0.001 0.000 0.241 43 Q C -0.937 174.902 176.000 -0.269 0.000 0.958 43 Q CA -0.544 54.904 55.803 -0.591 0.000 0.715 43 Q CB 0.384 28.526 28.738 -0.994 0.000 1.298 43 Q HN 0.669 nan 8.270 nan 0.000 0.468 44 N N 0.972 119.584 118.700 -0.147 0.000 2.236 44 N HA -0.088 4.651 4.740 -0.001 0.000 0.274 44 N C 1.074 176.573 175.510 -0.018 0.000 1.339 44 N CA 2.400 55.427 53.050 -0.039 0.000 0.845 44 N CB 0.253 38.710 38.487 -0.050 0.000 1.091 44 N HN 0.811 nan 8.380 nan 0.000 0.489 45 G N 2.302 111.130 108.800 0.046 0.000 2.234 45 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.235 45 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.235 45 G C 0.104 175.041 174.900 0.062 0.000 0.997 45 G CA 0.385 45.512 45.100 0.045 0.000 0.623 45 G HN 0.806 nan 8.290 nan 0.000 0.514 46 K N 0.961 121.408 120.400 0.079 0.000 2.130 46 K HA 0.639 4.958 4.320 -0.001 0.000 0.268 46 K C 0.456 177.197 176.600 0.235 0.000 0.983 46 K CA -0.655 55.708 56.287 0.125 0.000 0.893 46 K CB 1.515 34.048 32.500 0.054 0.000 1.066 46 K HN 0.012 nan 8.250 nan 0.000 0.450 47 V N 2.834 122.814 119.914 0.109 0.000 2.715 47 V HA 0.350 4.469 4.120 -0.001 0.000 0.299 47 V C 0.808 176.760 176.094 -0.237 0.000 1.054 47 V CA 0.151 62.417 62.300 -0.056 0.000 1.077 47 V CB 1.094 32.885 31.823 -0.054 0.000 0.972 47 V HN 0.977 nan 8.190 nan 0.000 0.484 48 G N 2.779 111.084 108.800 -0.824 0.000 2.730 48 G HA2 0.714 4.673 3.960 -0.001 0.000 0.289 48 G HA3 0.714 4.673 3.960 -0.001 0.000 0.289 48 G C -1.014 173.151 174.900 -1.225 0.000 1.341 48 G CA -0.497 43.851 45.100 -1.253 0.000 0.932 48 G HN 0.590 nan 8.290 nan 0.000 0.481 49 T N -0.169 113.920 114.554 -0.776 0.000 2.886 49 T HA 0.690 5.040 4.350 -0.001 0.000 0.292 49 T C -0.340 174.089 174.700 -0.452 0.000 1.012 49 T CA -0.121 61.651 62.100 -0.545 0.000 0.982 49 T CB 1.692 70.294 68.868 -0.444 0.000 1.018 49 T HN 1.019 nan 8.240 nan 0.000 0.451 50 A N 2.592 125.038 122.820 -0.623 0.000 2.330 50 A HA 0.752 5.071 4.320 -0.001 0.000 0.327 50 A C -1.000 176.198 177.584 -0.644 0.000 1.155 50 A CA -0.679 50.971 52.037 -0.645 0.000 0.803 50 A CB 0.737 19.101 19.000 -1.061 0.000 1.208 50 A HN 0.872 nan 8.150 nan 0.000 0.477 51 H N 2.114 121.079 119.070 -0.174 0.000 2.906 51 H HA 0.435 4.991 4.556 -0.001 0.000 0.324 51 H C -1.320 173.972 175.328 -0.061 0.000 0.973 51 H CA -0.352 55.637 56.048 -0.098 0.000 1.321 51 H CB 1.216 30.933 29.762 -0.076 0.000 1.535 51 H HN 0.497 nan 8.280 nan 0.000 0.518 52 I N 4.989 125.603 120.570 0.073 0.000 2.460 52 I HA 0.367 4.536 4.170 -0.001 0.000 0.298 52 I C 0.457 176.585 176.117 0.018 0.000 0.989 52 I CA -0.526 60.815 61.300 0.068 0.000 1.173 52 I CB 1.466 39.509 38.000 0.072 0.000 1.338 52 I HN 0.411 nan 8.210 nan 0.000 0.456 53 I N 2.852 123.401 120.570 -0.036 0.000 2.827 53 I HA 0.649 4.818 4.170 -0.001 0.000 0.298 53 I C -1.756 174.225 176.117 -0.226 0.000 1.235 53 I CA -1.030 60.162 61.300 -0.180 0.000 1.021 53 I CB 2.433 40.356 38.000 -0.129 0.000 1.259 53 I HN 0.584 nan 8.210 nan 0.000 0.427 54 Y N 4.099 124.040 120.300 -0.598 0.000 2.480 54 Y HA 0.548 5.097 4.550 -0.001 0.000 0.329 54 Y C -1.917 173.781 175.900 -0.337 0.000 1.127 54 Y CA -0.631 57.186 58.100 -0.472 0.000 1.037 54 Y CB 1.968 40.051 38.460 -0.629 0.000 1.320 54 Y HN 0.916 nan 8.280 nan 0.000 0.446 55 N N 0.910 119.131 118.700 -0.798 0.000 2.287 55 N HA 0.312 5.052 4.740 -0.001 0.000 0.289 55 N C -0.352 174.772 175.510 -0.643 0.000 1.066 55 N CA -0.244 52.517 53.050 -0.483 0.000 0.841 55 N CB 1.994 40.315 38.487 -0.277 0.000 1.599 55 N HN 0.454 nan 8.380 nan 0.000 0.476 56 S N 0.459 116.004 115.700 -0.258 0.000 2.500 56 S HA -0.107 4.362 4.470 -0.001 0.000 0.239 56 S C 1.241 175.757 174.600 -0.140 0.000 0.989 56 S CA 0.801 58.925 58.200 -0.127 0.000 0.951 56 S CB -0.534 62.699 63.200 0.055 0.000 0.759 56 S HN 0.401 nan 8.310 nan 0.000 0.523 57 V N 3.053 122.870 119.914 -0.162 0.000 2.302 57 V HA -0.109 4.011 4.120 -0.001 0.000 0.243 57 V C 2.179 178.194 176.094 -0.132 0.000 1.036 57 V CA 1.950 64.179 62.300 -0.119 0.000 1.020 57 V CB -0.917 30.845 31.823 -0.102 0.000 0.657 57 V HN 0.750 nan 8.190 nan 0.000 0.453 58 D N -1.248 119.047 120.400 -0.175 0.000 2.349 58 D HA 0.045 4.685 4.640 -0.001 0.000 0.214 58 D C 0.518 176.711 176.300 -0.179 0.000 1.063 58 D CA -0.241 53.668 54.000 -0.152 0.000 0.847 58 D CB -0.367 40.354 40.800 -0.132 0.000 0.933 58 D HN 0.342 nan 8.370 nan 0.000 0.513 59 K N 0.398 120.638 120.400 -0.266 0.000 3.689 59 K HA -0.245 4.075 4.320 -0.001 0.000 0.276 59 K C -0.706 175.803 176.600 -0.152 0.000 0.932 59 K CA 0.388 56.528 56.287 -0.245 0.000 0.758 59 K CB -1.157 31.299 32.500 -0.072 0.000 1.500 59 K HN 0.385 nan 8.250 nan 0.000 0.448 60 R N 0.665 121.019 120.500 -0.244 0.000 2.574 60 R HA 0.399 4.738 4.340 -0.001 0.000 0.288 60 R C -1.210 175.140 176.300 0.082 0.000 1.004 60 R CA -1.082 54.992 56.100 -0.044 0.000 0.895 60 R CB 1.353 31.611 30.300 -0.070 0.000 1.191 60 R HN 0.094 nan 8.270 nan 0.000 0.444 61 L N 2.051 123.443 121.223 0.281 0.000 2.272 61 L HA 0.481 4.820 4.340 -0.001 0.000 0.289 61 L C -1.022 175.976 176.870 0.213 0.000 1.032 61 L CA 0.307 55.355 54.840 0.347 0.000 0.810 61 L CB 1.631 43.941 42.059 0.417 0.000 1.205 61 L HN 0.545 nan 8.230 nan 0.000 0.422 62 S N 3.623 119.404 115.700 0.136 0.000 2.526 62 S HA 0.964 5.433 4.470 -0.001 0.000 0.293 62 S C -0.710 173.945 174.600 0.090 0.000 1.092 62 S CA -0.493 57.765 58.200 0.097 0.000 0.980 62 S CB 1.830 65.055 63.200 0.041 0.000 1.048 62 S HN 0.879 nan 8.310 nan 0.000 0.483 63 A N 1.646 124.515 122.820 0.082 0.000 2.469 63 A HA 0.926 5.245 4.320 -0.001 0.000 0.299 63 A C -1.327 176.278 177.584 0.036 0.000 1.098 63 A CA -0.814 51.259 52.037 0.061 0.000 0.737 63 A CB 1.329 20.364 19.000 0.059 0.000 1.312 63 A HN 0.759 nan 8.150 nan 0.000 0.414 64 V N 0.304 120.230 119.914 0.021 0.000 2.733 64 V HA 0.625 4.744 4.120 -0.001 0.000 0.306 64 V C -0.904 175.166 176.094 -0.039 0.000 1.084 64 V CA -0.632 61.682 62.300 0.023 0.000 0.905 64 V CB 1.496 33.365 31.823 0.075 0.000 1.010 64 V HN 0.748 nan 8.190 nan 0.000 0.424 65 V N 3.299 123.178 119.914 -0.059 0.000 2.483 65 V HA 0.827 4.946 4.120 -0.001 0.000 0.297 65 V C -0.017 176.089 176.094 0.020 0.000 1.027 65 V CA -0.182 62.050 62.300 -0.113 0.000 0.855 65 V CB 1.851 33.474 31.823 -0.335 0.000 0.995 65 V HN 1.123 nan 8.190 nan 0.000 0.424 66 S N 3.807 119.483 115.700 -0.040 0.000 2.697 66 S HA 0.890 5.359 4.470 -0.001 0.000 0.289 66 S C -1.504 173.004 174.600 -0.153 0.000 1.149 66 S CA -0.841 57.379 58.200 0.033 0.000 0.850 66 S CB 2.070 65.300 63.200 0.050 0.000 1.151 66 S HN 0.415 nan 8.310 nan 0.000 0.491 67 Y N -0.119 120.222 120.300 0.068 0.000 2.545 67 Y HA 0.611 5.160 4.550 -0.001 0.000 0.348 67 Y C -2.679 173.227 175.900 0.009 0.000 1.002 67 Y CA -2.118 55.994 58.100 0.019 0.000 1.039 67 Y CB 1.765 40.250 38.460 0.042 0.000 1.271 67 Y HN 0.488 nan 8.280 nan 0.000 0.467 68 P HA 0.096 nan 4.420 nan 0.000 0.271 68 P C -0.408 176.943 177.300 0.084 0.000 1.218 68 P CA 0.058 63.210 63.100 0.086 0.000 0.780 68 P CB 0.415 32.148 31.700 0.056 0.000 0.901 69 N N -0.284 118.451 118.700 0.058 0.000 2.727 69 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 69 N C -1.094 174.444 175.510 0.046 0.000 1.048 69 N CA 1.226 54.301 53.050 0.042 0.000 0.714 69 N CB -1.325 37.179 38.487 0.028 0.000 0.959 69 N HN 0.627 nan 8.380 nan 0.000 0.544 70 A N -0.789 122.074 122.820 0.072 0.000 2.586 70 A HA 0.588 4.908 4.320 -0.001 0.000 0.290 70 A C -1.184 176.461 177.584 0.102 0.000 1.086 70 A CA -0.709 51.375 52.037 0.078 0.000 0.665 70 A CB 0.890 19.948 19.000 0.097 0.000 1.279 70 A HN 0.208 nan 8.150 nan 0.000 0.423 71 D N 0.773 121.233 120.400 0.100 0.000 2.329 71 D HA 0.535 5.175 4.640 -0.001 0.000 0.246 71 D C 0.530 176.925 176.300 0.159 0.000 1.111 71 D CA 0.676 54.739 54.000 0.105 0.000 0.941 71 D CB 1.079 41.926 40.800 0.078 0.000 1.169 71 D HN 0.647 nan 8.370 nan 0.000 0.441 72 S N -0.192 115.589 115.700 0.136 0.000 2.608 72 S HA 0.784 5.254 4.470 -0.001 0.000 0.291 72 S C -0.599 174.095 174.600 0.155 0.000 1.146 72 S CA -1.072 57.221 58.200 0.154 0.000 1.043 72 S CB 1.787 65.049 63.200 0.104 0.000 1.037 72 S HN 0.478 nan 8.310 nan 0.000 0.520 73 A N 1.633 124.559 122.820 0.175 0.000 2.288 73 A HA 0.713 5.033 4.320 -0.001 0.000 0.320 73 A C -0.002 177.635 177.584 0.088 0.000 1.217 73 A CA -0.629 51.504 52.037 0.159 0.000 0.840 73 A CB 0.648 19.793 19.000 0.241 0.000 1.179 73 A HN 0.759 nan 8.150 nan 0.000 0.504 74 T N 1.242 115.846 114.554 0.084 0.000 2.885 74 T HA 0.633 4.983 4.350 -0.001 0.000 0.285 74 T C -1.016 173.730 174.700 0.075 0.000 1.019 74 T CA -0.390 61.749 62.100 0.065 0.000 1.010 74 T CB 1.528 70.431 68.868 0.058 0.000 1.022 74 T HN 0.868 nan 8.240 nan 0.000 0.466 75 V N 1.730 121.688 119.914 0.072 0.000 2.932 75 V HA 0.843 4.962 4.120 -0.001 0.000 0.307 75 V C -1.265 174.892 176.094 0.105 0.000 1.147 75 V CA -0.306 62.050 62.300 0.093 0.000 0.951 75 V CB 2.453 34.331 31.823 0.092 0.000 1.031 75 V HN 0.892 nan 8.190 nan 0.000 0.426 76 S N 4.439 120.218 115.700 0.132 0.000 2.533 76 S HA 0.791 5.260 4.470 -0.001 0.000 0.271 76 S C -2.213 172.530 174.600 0.238 0.000 1.143 76 S CA -0.380 57.909 58.200 0.149 0.000 0.891 76 S CB 1.688 64.942 63.200 0.089 0.000 1.105 76 S HN 1.075 nan 8.310 nan 0.000 0.468 77 Y N 2.428 122.776 120.300 0.079 0.000 2.442 77 Y HA 0.377 4.926 4.550 -0.001 0.000 0.330 77 Y C -0.988 174.967 175.900 0.092 0.000 1.100 77 Y CA -0.779 57.370 58.100 0.082 0.000 1.034 77 Y CB 1.501 40.018 38.460 0.096 0.000 1.285 77 Y HN 0.677 nan 8.280 nan 0.000 0.440 78 D N 4.282 124.393 120.400 -0.482 0.000 2.383 78 D HA 0.391 5.030 4.640 -0.001 0.000 0.252 78 D C -1.311 174.719 176.300 -0.450 0.000 1.166 78 D CA 0.732 54.517 54.000 -0.358 0.000 0.879 78 D CB 1.454 42.079 40.800 -0.292 0.000 1.164 78 D HN 0.446 nan 8.370 nan 0.000 0.462 79 V N 3.481 123.348 119.914 -0.079 0.000 2.882 79 V HA 0.081 4.200 4.120 -0.001 0.000 0.295 79 V C -1.592 174.599 176.094 0.161 0.000 1.273 79 V CA -0.863 61.464 62.300 0.045 0.000 0.949 79 V CB 2.271 34.215 31.823 0.202 0.000 1.071 79 V HN 0.403 nan 8.190 nan 0.000 0.432 80 D N 5.643 126.089 120.400 0.077 0.000 2.494 80 D HA 0.312 4.952 4.640 -0.001 0.000 0.217 80 D C 1.324 177.627 176.300 0.006 0.000 1.153 80 D CA -0.088 53.952 54.000 0.066 0.000 0.954 80 D CB 0.738 41.529 40.800 -0.015 0.000 1.034 80 D HN 0.577 nan 8.370 nan 0.000 0.518 81 L N 1.958 123.194 121.223 0.022 0.000 2.127 81 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 81 L C 1.326 178.049 176.870 -0.244 0.000 1.089 81 L CA 1.378 56.153 54.840 -0.108 0.000 0.757 81 L CB -0.423 41.480 42.059 -0.260 0.000 0.899 81 L HN 0.430 nan 8.230 nan 0.000 0.434 82 D N -2.288 117.839 120.400 -0.455 0.000 2.358 82 D HA -0.148 4.491 4.640 -0.001 0.000 0.241 82 D C 1.107 176.879 176.300 -0.880 0.000 1.094 82 D CA 0.457 53.695 54.000 -1.269 0.000 0.907 82 D CB -0.312 39.661 40.800 -1.378 0.000 0.893 82 D HN 0.243 nan 8.370 nan 0.000 0.528 83 N N -1.251 117.221 118.700 -0.380 0.000 2.160 83 N HA 0.154 4.893 4.740 -0.001 0.000 0.226 83 N C 0.233 175.702 175.510 -0.069 0.000 1.256 83 N CA 0.012 52.945 53.050 -0.194 0.000 0.890 83 N CB 1.112 39.523 38.487 -0.127 0.000 1.116 83 N HN 0.026 nan 8.380 nan 0.000 0.517 84 V N -0.359 119.527 119.914 -0.046 0.000 3.305 84 V HA 0.356 4.475 4.120 -0.001 0.000 0.247 84 V C 0.068 176.211 176.094 0.083 0.000 1.426 84 V CA 0.247 62.567 62.300 0.032 0.000 1.162 84 V CB 0.752 32.601 31.823 0.044 0.000 0.961 84 V HN 0.025 nan 8.190 nan 0.000 0.449 85 L N 1.854 123.148 121.223 0.117 0.000 2.319 85 L HA 0.554 4.893 4.340 -0.001 0.000 0.267 85 L C -2.383 174.752 176.870 0.443 0.000 1.011 85 L CA -1.904 53.070 54.840 0.223 0.000 0.818 85 L CB 2.339 44.520 42.059 0.204 0.000 1.316 85 L HN 0.020 nan 8.230 nan 0.000 0.432 86 P HA 0.051 nan 4.420 nan 0.000 0.272 86 P C -0.040 177.419 177.300 0.266 0.000 1.240 86 P CA -0.207 63.091 63.100 0.329 0.000 0.791 86 P CB 0.870 32.682 31.700 0.188 0.000 0.978 87 E N -0.157 119.984 120.200 -0.098 0.000 2.085 87 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 87 E C -0.072 176.344 176.600 -0.306 0.000 0.994 87 E CA 1.496 57.466 56.400 -0.717 0.000 0.801 87 E CB -0.033 29.323 29.700 -0.574 0.000 0.743 87 E HN 0.472 nan 8.360 nan 0.000 0.453 88 W N -0.003 121.203 121.300 -0.156 0.000 2.570 88 W HA 0.369 5.029 4.660 -0.001 0.000 0.337 88 W C -0.017 176.490 176.519 -0.020 0.000 1.067 88 W CA -0.597 56.698 57.345 -0.082 0.000 1.229 88 W CB 1.169 30.537 29.460 -0.154 0.000 1.355 88 W HN -0.222 nan 8.180 nan 0.000 0.555 89 V N -0.805 119.238 119.914 0.216 0.000 3.121 89 V HA 0.669 4.789 4.120 -0.001 0.000 0.308 89 V C -1.060 175.090 176.094 0.095 0.000 1.492 89 V CA -1.842 60.531 62.300 0.121 0.000 1.034 89 V CB 2.014 33.876 31.823 0.065 0.000 1.066 89 V HN 0.540 nan 8.190 nan 0.000 0.472 90 R N -0.062 120.456 120.500 0.030 0.000 2.744 90 R HA 0.844 5.184 4.340 -0.001 0.000 0.279 90 R C -1.307 174.920 176.300 -0.121 0.000 0.977 90 R CA -0.495 55.604 56.100 -0.001 0.000 0.906 90 R CB 2.374 32.671 30.300 -0.005 0.000 1.197 90 R HN 1.045 nan 8.270 nan 0.000 0.463 91 V N -1.099 118.716 119.914 -0.165 0.000 2.815 91 V HA 1.031 5.151 4.120 -0.001 0.000 0.314 91 V C 0.034 175.907 176.094 -0.368 0.000 1.064 91 V CA -0.465 61.598 62.300 -0.395 0.000 0.952 91 V CB 1.733 33.288 31.823 -0.447 0.000 1.020 91 V HN 0.931 nan 8.190 nan 0.000 0.439 92 G N 1.756 110.004 108.800 -0.920 0.000 2.488 92 G HA2 0.588 4.547 3.960 -0.001 0.000 0.301 92 G HA3 0.588 4.547 3.960 -0.001 0.000 0.301 92 G C -1.984 172.237 174.900 -1.131 0.000 1.339 92 G CA -1.007 43.560 45.100 -0.888 0.000 0.803 92 G HN 0.869 nan 8.290 nan 0.000 0.482 93 L N 0.476 121.229 121.223 -0.784 0.000 2.346 93 L HA 0.809 5.148 4.340 -0.001 0.000 0.274 93 L C 0.156 176.962 176.870 -0.107 0.000 1.007 93 L CA -0.869 53.639 54.840 -0.554 0.000 0.818 93 L CB 2.118 43.687 42.059 -0.818 0.000 1.284 93 L HN 0.589 nan 8.230 nan 0.000 0.424 94 S N 1.295 116.990 115.700 -0.009 0.000 2.595 94 S HA 0.969 5.438 4.470 -0.001 0.000 0.281 94 S C -1.313 173.239 174.600 -0.080 0.000 1.117 94 S CA -0.102 58.095 58.200 -0.004 0.000 0.873 94 S CB 2.074 65.246 63.200 -0.047 0.000 1.108 94 S HN 0.849 nan 8.310 nan 0.000 0.477 95 A N 1.472 124.246 122.820 -0.077 0.000 2.586 95 A HA 0.881 5.200 4.320 -0.001 0.000 0.291 95 A C -0.803 176.756 177.584 -0.042 0.000 1.062 95 A CA -0.197 51.807 52.037 -0.054 0.000 0.666 95 A CB 0.939 19.909 19.000 -0.051 0.000 1.281 95 A HN 1.864 nan 8.150 nan 0.000 0.421 96 S N -0.929 114.762 115.700 -0.016 0.000 2.636 96 S HA 0.912 5.382 4.470 -0.001 0.000 0.268 96 S C -0.676 173.930 174.600 0.010 0.000 1.159 96 S CA 0.027 58.220 58.200 -0.013 0.000 0.815 96 S CB 1.347 64.533 63.200 -0.023 0.000 1.130 96 S HN 2.312 nan 8.310 nan 0.000 0.471 97 T N -2.045 112.508 114.554 -0.002 0.000 2.916 97 T HA 0.834 5.184 4.350 -0.001 0.000 0.305 97 T C 0.383 175.062 174.700 -0.035 0.000 1.119 97 T CA -0.219 61.884 62.100 0.005 0.000 1.008 97 T CB 1.299 70.178 68.868 0.018 0.000 1.129 97 T HN 1.222 nan 8.240 nan 0.000 0.480 98 G N 0.711 109.470 108.800 -0.070 0.000 3.110 98 G HA2 0.442 4.402 3.960 -0.001 0.000 0.207 98 G HA3 0.442 4.402 3.960 -0.001 0.000 0.207 98 G C 0.658 175.457 174.900 -0.169 0.000 1.841 98 G CA -0.100 44.922 45.100 -0.131 0.000 0.751 98 G HN 0.710 nan 8.290 nan 0.000 0.771 99 L N -0.682 120.353 121.223 -0.312 0.000 2.044 99 L HA 0.351 4.690 4.340 -0.001 0.000 0.205 99 L C 0.474 177.149 176.870 -0.326 0.000 1.075 99 L CA 0.684 55.281 54.840 -0.405 0.000 0.747 99 L CB -0.593 41.051 42.059 -0.692 0.000 0.903 99 L HN 0.252 nan 8.230 nan 0.000 0.435 100 Y N 0.398 120.647 120.300 -0.086 0.000 2.354 100 Y HA 0.534 5.083 4.550 -0.001 0.000 0.322 100 Y C 0.247 176.148 175.900 0.003 0.000 1.253 100 Y CA -1.241 56.852 58.100 -0.013 0.000 1.272 100 Y CB 0.660 39.142 38.460 0.036 0.000 1.255 100 Y HN 0.091 nan 8.280 nan 0.000 0.500 101 K N -0.400 120.131 120.400 0.218 0.000 2.509 101 K HA 0.750 5.069 4.320 -0.001 0.000 0.266 101 K C -1.466 175.203 176.600 0.116 0.000 0.987 101 K CA -1.070 55.294 56.287 0.128 0.000 0.868 101 K CB 2.614 35.164 32.500 0.083 0.000 1.421 101 K HN 0.640 nan 8.250 nan 0.000 0.444 102 E N -0.874 119.383 120.200 0.096 0.000 2.454 102 E HA 0.434 4.784 4.350 -0.001 0.000 0.279 102 E C -1.264 175.385 176.600 0.081 0.000 1.029 102 E CA -1.220 55.236 56.400 0.093 0.000 0.831 102 E CB 1.378 31.148 29.700 0.116 0.000 1.405 102 E HN 0.693 nan 8.360 nan 0.000 0.463 103 T N -0.951 113.655 114.554 0.088 0.000 2.837 103 T HA 0.460 4.809 4.350 -0.001 0.000 0.285 103 T C -0.329 174.432 174.700 0.102 0.000 0.984 103 T CA -0.861 61.287 62.100 0.080 0.000 1.049 103 T CB 0.337 69.252 68.868 0.078 0.000 0.947 103 T HN 0.510 nan 8.240 nan 0.000 0.472 104 N N 1.310 120.056 118.700 0.077 0.000 2.818 104 N HA 0.245 4.984 4.740 -0.001 0.000 0.301 104 N C -0.807 174.742 175.510 0.065 0.000 1.821 104 N CA -0.544 52.555 53.050 0.082 0.000 0.930 104 N CB 0.851 39.359 38.487 0.034 0.000 1.263 104 N HN 0.558 nan 8.380 nan 0.000 0.487 105 T N 1.282 115.897 114.554 0.103 0.000 2.884 105 T HA 0.245 4.595 4.350 -0.001 0.000 0.298 105 T C 0.256 175.035 174.700 0.131 0.000 0.998 105 T CA 0.064 62.215 62.100 0.084 0.000 1.124 105 T CB 0.893 69.821 68.868 0.100 0.000 0.931 105 T HN 0.139 nan 8.240 nan 0.000 0.531 106 I N 4.826 125.434 120.570 0.063 0.000 2.355 106 I HA 0.167 4.336 4.170 -0.001 0.000 0.288 106 I C 0.436 176.683 176.117 0.217 0.000 0.999 106 I CA -0.584 60.803 61.300 0.144 0.000 1.163 106 I CB 1.596 39.605 38.000 0.015 0.000 1.316 106 I HN 0.474 nan 8.210 nan 0.000 0.454 107 L N 4.098 125.496 121.223 0.292 0.000 2.162 107 L HA 0.071 4.410 4.340 -0.001 0.000 0.205 107 L C 1.082 178.208 176.870 0.428 0.000 1.086 107 L CA 1.105 56.127 54.840 0.304 0.000 0.778 107 L CB -0.787 41.388 42.059 0.193 0.000 0.928 107 L HN 0.792 nan 8.230 nan 0.000 0.446 108 S N -3.093 112.896 115.700 0.482 0.000 2.588 108 S HA 0.520 4.989 4.470 -0.001 0.000 0.269 108 S C -2.049 172.961 174.600 0.683 0.000 1.157 108 S CA -0.756 57.752 58.200 0.513 0.000 0.824 108 S CB 2.227 65.608 63.200 0.301 0.000 1.126 108 S HN 0.111 nan 8.310 nan 0.000 0.464 109 W N 2.101 123.667 121.300 0.443 0.000 3.615 109 W HA 0.669 5.329 4.660 -0.001 0.000 0.319 109 W C -1.510 175.199 176.519 0.316 0.000 1.172 109 W CA -0.092 57.526 57.345 0.455 0.000 1.240 109 W CB 1.345 31.157 29.460 0.586 0.000 1.313 109 W HN 1.367 nan 8.180 nan 0.000 0.487 110 S N 4.704 120.465 115.700 0.100 0.000 2.569 110 S HA 0.897 5.367 4.470 -0.001 0.000 0.280 110 S C -1.669 172.663 174.600 -0.447 0.000 1.111 110 S CA -0.658 57.303 58.200 -0.397 0.000 0.887 110 S CB 2.746 65.842 63.200 -0.173 0.000 1.095 110 S HN 0.806 nan 8.310 nan 0.000 0.476 111 F N 0.444 119.728 119.950 -1.110 0.000 2.641 111 F HA 0.711 5.238 4.527 -0.001 0.000 0.308 111 F C -1.429 174.010 175.800 -0.602 0.000 1.105 111 F CA -0.000 57.538 58.000 -0.769 0.000 0.964 111 F CB 2.025 40.438 39.000 -0.978 0.000 1.294 111 F HN 0.791 nan 8.300 nan 0.000 0.442 112 T N 3.087 117.029 114.554 -1.019 0.000 2.916 112 T HA 0.650 4.999 4.350 -0.001 0.000 0.298 112 T C -1.394 172.857 174.700 -0.749 0.000 1.031 112 T CA -0.809 60.923 62.100 -0.614 0.000 0.993 112 T CB 1.741 70.487 68.868 -0.204 0.000 1.045 112 T HN 0.549 nan 8.240 nan 0.000 0.454 113 S N 2.252 117.718 115.700 -0.390 0.000 2.542 113 S HA 0.751 5.221 4.470 -0.001 0.000 0.293 113 S C -0.879 173.689 174.600 -0.054 0.000 1.089 113 S CA -1.065 57.041 58.200 -0.158 0.000 0.961 113 S CB 1.817 65.030 63.200 0.022 0.000 1.062 113 S HN 0.569 nan 8.310 nan 0.000 0.483 114 K N 1.640 122.034 120.400 -0.011 0.000 2.553 114 K HA 0.450 4.769 4.320 -0.001 0.000 0.250 114 K C -1.778 174.818 176.600 -0.008 0.000 0.953 114 K CA -0.281 55.995 56.287 -0.018 0.000 0.800 114 K CB 1.692 34.170 32.500 -0.037 0.000 1.243 114 K HN 0.461 nan 8.250 nan 0.000 0.435 115 L N 3.234 124.438 121.223 -0.032 0.000 2.294 115 L HA 0.425 4.765 4.340 -0.001 0.000 0.283 115 L C -0.464 176.385 176.870 -0.035 0.000 1.015 115 L CA -0.798 54.011 54.840 -0.050 0.000 0.831 115 L CB 1.161 43.139 42.059 -0.136 0.000 1.217 115 L HN 0.254 nan 8.230 nan 0.000 0.420 116 K N 2.696 123.082 120.400 -0.023 0.000 2.293 116 K HA 0.346 4.665 4.320 -0.001 0.000 0.267 116 K C -0.387 176.205 176.600 -0.012 0.000 1.010 116 K CA -0.081 56.192 56.287 -0.022 0.000 0.875 116 K CB 1.805 34.286 32.500 -0.031 0.000 1.106 116 K HN 0.479 nan 8.250 nan 0.000 0.450 117 S N 2.193 117.890 115.700 -0.005 0.000 2.614 117 S HA 0.077 4.547 4.470 -0.001 0.000 0.265 117 S C 1.440 176.047 174.600 0.011 0.000 1.303 117 S CA -0.172 58.032 58.200 0.008 0.000 1.000 117 S CB 0.532 63.743 63.200 0.018 0.000 0.935 117 S HN 0.761 nan 8.310 nan 0.000 0.551 118 N N 0.698 119.410 118.700 0.019 0.000 2.149 118 N HA -0.113 4.626 4.740 -0.001 0.000 0.188 118 N C 0.134 175.657 175.510 0.023 0.000 1.019 118 N CA 0.882 53.944 53.050 0.020 0.000 0.857 118 N CB -0.098 38.406 38.487 0.027 0.000 0.997 118 N HN 0.637 nan 8.380 nan 0.000 0.426 119 S N 0.235 115.953 115.700 0.030 0.000 2.499 119 S HA 0.077 4.546 4.470 -0.001 0.000 0.275 119 S C 0.156 174.786 174.600 0.050 0.000 1.257 119 S CA -0.752 57.472 58.200 0.040 0.000 1.050 119 S CB 1.560 64.785 63.200 0.043 0.000 0.937 119 S HN 0.128 nan 8.310 nan 0.000 0.490 120 T N 2.045 116.642 114.554 0.070 0.000 2.937 120 T HA 0.043 4.392 4.350 -0.001 0.000 0.316 120 T C 0.128 174.945 174.700 0.194 0.000 1.079 120 T CA 0.665 62.829 62.100 0.106 0.000 1.131 120 T CB -0.547 68.429 68.868 0.181 0.000 1.000 120 T HN 0.919 nan 8.240 nan 0.000 0.549 121 H N 1.255 120.325 119.070 -0.000 0.000 2.770 121 H HA -0.120 4.436 4.556 -0.001 0.000 0.309 121 H C 0.196 175.527 175.328 0.004 0.000 1.206 121 H CA 1.048 57.096 56.048 0.000 0.000 1.147 121 H CB -1.425 28.337 29.762 0.000 0.000 1.422 121 H HN 0.694 nan 8.280 nan 0.000 0.420 122 E N -0.067 120.175 120.200 0.070 0.000 4.170 122 E HA 0.148 4.497 4.350 -0.001 0.000 0.215 122 E C -0.336 176.279 176.600 0.025 0.000 1.119 122 E CA -0.161 56.271 56.400 0.053 0.000 1.396 122 E CB 0.892 30.624 29.700 0.054 0.000 1.182 122 E HN 0.272 nan 8.360 nan 0.000 0.438 123 T N 0.644 115.206 114.554 0.013 0.000 2.913 123 T HA 0.321 4.671 4.350 -0.001 0.000 0.287 123 T C 0.023 174.729 174.700 0.011 0.000 1.008 123 T CA -0.421 61.678 62.100 -0.002 0.000 1.067 123 T CB 0.871 69.727 68.868 -0.019 0.000 0.996 123 T HN 0.125 nan 8.240 nan 0.000 0.513 124 N N 0.388 119.091 118.700 0.005 0.000 2.225 124 N HA 0.654 5.394 4.740 -0.001 0.000 0.298 124 N C -1.182 174.336 175.510 0.014 0.000 1.076 124 N CA -0.593 52.470 53.050 0.021 0.000 0.792 124 N CB 2.401 40.907 38.487 0.031 0.000 1.498 124 N HN 0.746 nan 8.380 nan 0.000 0.474 125 A N 1.220 124.060 122.820 0.034 0.000 2.606 125 A HA 0.727 5.046 4.320 -0.001 0.000 0.293 125 A C -1.971 175.657 177.584 0.072 0.000 1.082 125 A CA -0.502 51.555 52.037 0.033 0.000 0.685 125 A CB 1.710 20.713 19.000 0.006 0.000 1.284 125 A HN 0.503 nan 8.150 nan 0.000 0.408 126 L N 0.832 122.102 121.223 0.077 0.000 2.431 126 L HA 0.837 5.176 4.340 -0.001 0.000 0.266 126 L C -1.136 175.781 176.870 0.078 0.000 0.978 126 L CA -0.069 54.849 54.840 0.130 0.000 0.822 126 L CB 2.079 44.272 42.059 0.223 0.000 1.310 126 L HN 0.979 nan 8.230 nan 0.000 0.409 127 H N 4.143 123.198 119.070 -0.026 0.000 3.017 127 H HA 0.645 5.201 4.556 -0.001 0.000 0.340 127 H C -1.735 173.517 175.328 -0.126 0.000 1.014 127 H CA -0.601 55.353 56.048 -0.155 0.000 1.341 127 H CB 1.123 30.789 29.762 -0.159 0.000 1.739 127 H HN 0.511 nan 8.280 nan 0.000 0.506 128 F N 2.983 122.313 119.950 -1.033 0.000 2.631 128 F HA 0.732 5.258 4.527 -0.001 0.000 0.328 128 F C -1.349 173.789 175.800 -1.104 0.000 1.067 128 F CA -1.435 55.964 58.000 -1.000 0.000 0.969 128 F CB 2.003 40.339 39.000 -1.107 0.000 1.332 128 F HN 0.560 nan 8.300 nan 0.000 0.490 129 M N 2.917 122.100 119.600 -0.695 0.000 2.298 129 M HA 0.458 4.938 4.480 -0.001 0.000 0.255 129 M C -2.679 173.347 176.300 -0.458 0.000 1.021 129 M CA -0.160 54.842 55.300 -0.497 0.000 0.968 129 M CB 1.307 33.767 32.600 -0.234 0.000 2.037 129 M HN 0.684 nan 8.290 nan 0.000 0.478 130 F N 3.832 123.716 119.950 -0.109 0.000 2.426 130 F HA 0.473 5.000 4.527 -0.001 0.000 0.348 130 F C 0.905 176.579 175.800 -0.211 0.000 1.124 130 F CA -0.444 57.393 58.000 -0.272 0.000 1.008 130 F CB 1.344 39.953 39.000 -0.652 0.000 1.139 130 F HN 0.624 nan 8.300 nan 0.000 0.452 131 N N 1.291 119.991 118.700 0.000 0.000 2.171 131 N HA 0.008 4.748 4.740 -0.001 0.000 0.212 131 N C -0.544 174.987 175.510 0.036 0.000 1.184 131 N CA 0.254 53.333 53.050 0.049 0.000 0.888 131 N CB 0.884 39.402 38.487 0.052 0.000 1.038 131 N HN 0.545 nan 8.380 nan 0.000 0.517 132 Q N 0.453 120.215 119.800 -0.064 0.000 2.313 132 Q HA 0.223 4.562 4.340 -0.001 0.000 0.260 132 Q C -1.995 173.942 176.000 -0.105 0.000 0.972 132 Q CA -0.349 55.460 55.803 0.011 0.000 0.886 132 Q CB 1.232 30.001 28.738 0.052 0.000 1.373 132 Q HN -0.066 nan 8.270 nan 0.000 0.416 133 F N 0.911 120.929 119.950 0.112 0.000 2.443 133 F HA 0.481 5.007 4.527 -0.001 0.000 0.335 133 F C 0.710 176.541 175.800 0.052 0.000 1.104 133 F CA -0.282 57.754 58.000 0.059 0.000 1.013 133 F CB 2.080 41.084 39.000 0.008 0.000 1.136 133 F HN 0.313 nan 8.300 nan 0.000 0.470 134 S N 2.068 117.890 115.700 0.203 0.000 2.707 134 S HA 0.272 4.742 4.470 -0.001 0.000 0.276 134 S C 1.163 175.829 174.600 0.111 0.000 1.179 134 S CA -0.924 57.354 58.200 0.131 0.000 0.992 134 S CB 1.458 64.717 63.200 0.097 0.000 1.030 134 S HN 0.611 nan 8.310 nan 0.000 0.554 135 K N 0.644 121.090 120.400 0.076 0.000 2.026 135 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 135 K C 0.187 176.815 176.600 0.046 0.000 1.048 135 K CA 1.468 57.788 56.287 0.055 0.000 0.929 135 K CB -0.063 32.461 32.500 0.041 0.000 0.713 135 K HN 0.544 nan 8.250 nan 0.000 0.439 136 D N 0.749 121.175 120.400 0.044 0.000 2.479 136 D HA 0.013 4.653 4.640 -0.001 0.000 0.247 136 D C -1.033 175.293 176.300 0.043 0.000 1.119 136 D CA -0.350 53.670 54.000 0.034 0.000 0.922 136 D CB 0.783 41.596 40.800 0.021 0.000 1.014 136 D HN -0.187 nan 8.370 nan 0.000 0.510 137 Q N 2.952 122.785 119.800 0.056 0.000 3.027 137 Q HA 0.124 4.464 4.340 -0.001 0.000 0.260 137 Q C 0.617 176.645 176.000 0.046 0.000 1.379 137 Q CA 0.030 55.877 55.803 0.073 0.000 1.038 137 Q CB 0.166 28.965 28.738 0.102 0.000 1.578 137 Q HN 0.336 nan 8.270 nan 0.000 0.571 138 K N 0.837 121.244 120.400 0.011 0.000 2.589 138 K HA -0.154 4.165 4.320 -0.001 0.000 0.195 138 K C -0.083 176.438 176.600 -0.133 0.000 1.042 138 K CA 1.176 57.429 56.287 -0.057 0.000 0.940 138 K CB 0.204 32.652 32.500 -0.086 0.000 0.776 138 K HN 0.575 nan 8.250 nan 0.000 0.487 139 D N -0.493 119.890 120.400 -0.030 0.000 2.501 139 D HA 0.069 4.708 4.640 -0.001 0.000 0.224 139 D C -0.019 176.326 176.300 0.074 0.000 1.202 139 D CA -0.146 53.821 54.000 -0.056 0.000 0.829 139 D CB 0.070 40.897 40.800 0.045 0.000 1.023 139 D HN -0.002 nan 8.370 nan 0.000 0.499 140 L N 0.730 122.020 121.223 0.113 0.000 2.385 140 L HA 0.478 4.818 4.340 -0.001 0.000 0.273 140 L C -0.439 176.510 176.870 0.133 0.000 0.990 140 L CA -0.988 53.937 54.840 0.142 0.000 0.821 140 L CB 2.767 44.890 42.059 0.107 0.000 1.279 140 L HN -0.179 nan 8.230 nan 0.000 0.412 141 I N 4.597 125.234 120.570 0.112 0.000 2.301 141 I HA 0.242 4.411 4.170 -0.001 0.000 0.292 141 I C -0.343 175.796 176.117 0.038 0.000 1.046 141 I CA -0.222 61.115 61.300 0.063 0.000 1.282 141 I CB 0.732 38.724 38.000 -0.012 0.000 1.409 141 I HN 0.330 nan 8.210 nan 0.000 0.484 142 L N 7.541 128.779 121.223 0.024 0.000 2.276 142 L HA 0.404 4.743 4.340 -0.001 0.000 0.286 142 L C -0.104 176.760 176.870 -0.010 0.000 1.061 142 L CA -0.371 54.469 54.840 -0.001 0.000 0.807 142 L CB 0.860 42.913 42.059 -0.011 0.000 1.177 142 L HN 0.586 nan 8.230 nan 0.000 0.429 143 Q N 1.789 121.578 119.800 -0.018 0.000 2.348 143 Q HA 0.652 4.992 4.340 -0.001 0.000 0.271 143 Q C 0.470 176.447 176.000 -0.038 0.000 1.067 143 Q CA -0.228 55.559 55.803 -0.027 0.000 0.839 143 Q CB 2.558 31.280 28.738 -0.026 0.000 1.354 143 Q HN 0.808 nan 8.270 nan 0.000 0.447 144 G N 1.890 110.666 108.800 -0.040 0.000 2.531 144 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.274 144 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.274 144 G C -0.200 174.677 174.900 -0.037 0.000 1.159 144 G CA 0.215 45.289 45.100 -0.043 0.000 0.969 144 G HN 0.742 nan 8.290 nan 0.000 0.554 145 D N 2.120 122.496 120.400 -0.039 0.000 2.368 145 D HA 0.450 5.089 4.640 -0.001 0.000 0.218 145 D C 1.292 177.569 176.300 -0.040 0.000 1.112 145 D CA 0.746 54.725 54.000 -0.034 0.000 0.834 145 D CB 0.185 40.967 40.800 -0.030 0.000 0.953 145 D HN 0.819 nan 8.370 nan 0.000 0.505 146 A N 1.229 124.020 122.820 -0.049 0.000 2.462 146 A HA 0.419 4.738 4.320 -0.001 0.000 0.243 146 A C 0.787 178.336 177.584 -0.058 0.000 1.076 146 A CA 0.235 52.233 52.037 -0.065 0.000 0.773 146 A CB 0.194 19.147 19.000 -0.079 0.000 1.010 146 A HN 0.171 nan 8.150 nan 0.000 0.493 147 T N -0.934 113.577 114.554 -0.072 0.000 2.868 147 T HA 0.801 5.151 4.350 -0.001 0.000 0.306 147 T C -0.379 174.272 174.700 -0.083 0.000 1.224 147 T CA -0.103 61.964 62.100 -0.056 0.000 1.012 147 T CB 1.547 70.395 68.868 -0.033 0.000 1.221 147 T HN 1.229 nan 8.240 nan 0.000 0.499 148 T N -2.477 112.049 114.554 -0.047 0.000 2.887 148 T HA 0.808 5.157 4.350 -0.001 0.000 0.292 148 T C 0.997 175.713 174.700 0.026 0.000 1.087 148 T CA -0.187 61.895 62.100 -0.029 0.000 1.009 148 T CB 1.292 70.173 68.868 0.023 0.000 1.203 148 T HN 2.083 nan 8.240 nan 0.000 0.518 149 G N 0.456 109.295 108.800 0.066 0.000 2.307 149 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.210 149 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.210 149 G C 0.327 175.262 174.900 0.059 0.000 1.005 149 G CA -0.086 45.054 45.100 0.066 0.000 0.634 149 G HN 1.072 nan 8.290 nan 0.000 0.496 150 T N 3.151 117.732 114.554 0.045 0.000 2.961 150 T HA 0.436 4.785 4.350 -0.001 0.000 0.270 150 T C 0.264 175.001 174.700 0.062 0.000 0.926 150 T CA 0.805 62.931 62.100 0.043 0.000 1.112 150 T CB 0.035 68.920 68.868 0.028 0.000 0.926 150 T HN 0.483 nan 8.240 nan 0.000 0.612 151 D N 2.213 122.653 120.400 0.067 0.000 2.800 151 D HA -0.168 4.471 4.640 -0.001 0.000 0.232 151 D C 1.181 177.545 176.300 0.108 0.000 1.137 151 D CA 1.152 55.198 54.000 0.077 0.000 0.718 151 D CB -1.512 39.330 40.800 0.071 0.000 1.084 151 D HN 1.037 nan 8.370 nan 0.000 0.432 152 G N -0.433 108.441 108.800 0.123 0.000 2.225 152 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.267 152 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.267 152 G C 0.238 175.305 174.900 0.278 0.000 1.024 152 G CA 0.594 45.803 45.100 0.182 0.000 0.784 152 G HN 0.478 nan 8.290 nan 0.000 0.507 153 N N -0.963 117.855 118.700 0.197 0.000 2.483 153 N HA 0.696 5.435 4.740 -0.001 0.000 0.285 153 N C -0.457 175.017 175.510 -0.059 0.000 1.210 153 N CA -0.783 52.361 53.050 0.158 0.000 0.931 153 N CB 1.564 40.105 38.487 0.089 0.000 1.220 153 N HN 0.279 nan 8.380 nan 0.000 0.542 154 L N 1.119 122.134 121.223 -0.348 0.000 2.318 154 L HA 0.359 4.698 4.340 -0.001 0.000 0.277 154 L C -0.621 176.083 176.870 -0.276 0.000 1.008 154 L CA -0.289 54.213 54.840 -0.564 0.000 0.846 154 L CB 0.573 41.859 42.059 -1.290 0.000 1.220 154 L HN 0.294 nan 8.230 nan 0.000 0.423 155 E N 6.079 126.179 120.200 -0.166 0.000 1.936 155 E HA 0.138 4.487 4.350 -0.001 0.000 0.267 155 E C 1.060 177.602 176.600 -0.097 0.000 1.076 155 E CA -0.076 56.269 56.400 -0.092 0.000 0.870 155 E CB 1.047 30.718 29.700 -0.047 0.000 1.093 155 E HN 0.779 nan 8.360 nan 0.000 0.411 156 L N 1.352 122.512 121.223 -0.105 0.000 1.990 156 L HA -0.186 4.153 4.340 -0.001 0.000 0.213 156 L C 1.597 178.429 176.870 -0.063 0.000 1.072 156 L CA 1.580 56.360 54.840 -0.100 0.000 0.755 156 L CB -0.588 41.406 42.059 -0.108 0.000 0.889 156 L HN 0.393 nan 8.230 nan 0.000 0.432 157 T N -2.711 111.819 114.554 -0.039 0.000 2.923 157 T HA 0.374 4.723 4.350 -0.001 0.000 0.281 157 T C 0.050 174.740 174.700 -0.017 0.000 0.995 157 T CA -0.894 61.191 62.100 -0.025 0.000 0.985 157 T CB 1.895 70.757 68.868 -0.010 0.000 1.114 157 T HN 0.007 nan 8.240 nan 0.000 0.548 158 R N -0.124 120.369 120.500 -0.012 0.000 2.643 158 R HA 0.558 4.897 4.340 -0.001 0.000 0.270 158 R C -1.158 175.144 176.300 0.003 0.000 1.061 158 R CA -0.230 55.866 56.100 -0.007 0.000 1.107 158 R CB 0.191 30.486 30.300 -0.008 0.000 0.999 158 R HN 0.555 nan 8.270 nan 0.000 0.460 159 V N 1.984 121.901 119.914 0.005 0.000 2.971 159 V HA 0.277 4.396 4.120 -0.001 0.000 0.309 159 V C -0.677 175.424 176.094 0.011 0.000 1.130 159 V CA -0.829 61.478 62.300 0.012 0.000 0.964 159 V CB 2.561 34.392 31.823 0.015 0.000 1.029 159 V HN 0.881 nan 8.190 nan 0.000 0.427 160 S N 1.471 117.179 115.700 0.014 0.000 2.646 160 S HA 0.287 4.757 4.470 -0.001 0.000 0.276 160 S C 1.313 175.921 174.600 0.014 0.000 1.222 160 S CA -0.367 57.841 58.200 0.013 0.000 1.014 160 S CB 1.642 64.850 63.200 0.014 0.000 0.991 160 S HN 0.813 nan 8.310 nan 0.000 0.533 161 S N 2.902 118.609 115.700 0.013 0.000 2.365 161 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 161 S C 1.981 176.591 174.600 0.016 0.000 1.039 161 S CA 1.794 60.002 58.200 0.014 0.000 1.033 161 S CB -0.596 62.611 63.200 0.012 0.000 0.887 161 S HN 0.886 nan 8.310 nan 0.000 0.447 162 N N 1.558 120.267 118.700 0.015 0.000 2.513 162 N HA -0.025 4.715 4.740 -0.001 0.000 0.187 162 N C 1.059 176.580 175.510 0.019 0.000 1.056 162 N CA 1.250 54.310 53.050 0.016 0.000 0.907 162 N CB -0.923 37.573 38.487 0.015 0.000 0.954 162 N HN 0.544 nan 8.380 nan 0.000 0.445 163 G N -1.690 107.122 108.800 0.021 0.000 2.134 163 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.209 163 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.209 163 G C -0.486 174.429 174.900 0.026 0.000 0.993 163 G CA 0.098 45.213 45.100 0.024 0.000 0.669 163 G HN 0.449 nan 8.290 nan 0.000 0.519 164 S N 1.604 117.319 115.700 0.024 0.000 2.525 164 S HA 0.614 5.083 4.470 -0.001 0.000 0.278 164 S C -1.986 172.631 174.600 0.029 0.000 1.234 164 S CA -0.959 57.257 58.200 0.027 0.000 1.058 164 S CB 1.930 65.145 63.200 0.024 0.000 0.983 164 S HN 0.213 nan 8.310 nan 0.000 0.495 165 P HA 0.183 nan 4.420 nan 0.000 0.272 165 P C -0.563 176.757 177.300 0.033 0.000 1.230 165 P CA -0.377 62.745 63.100 0.038 0.000 0.788 165 P CB 0.488 32.218 31.700 0.051 0.000 0.949 166 Q N 0.215 120.030 119.800 0.026 0.000 2.359 166 Q HA 0.631 4.970 4.340 -0.001 0.000 0.275 166 Q C 0.158 176.168 176.000 0.017 0.000 1.082 166 Q CA -0.749 55.066 55.803 0.018 0.000 0.849 166 Q CB 2.008 30.751 28.738 0.008 0.000 1.377 166 Q HN 0.520 nan 8.270 nan 0.000 0.452 167 G N -0.595 108.209 108.800 0.007 0.000 2.491 167 G HA2 0.394 4.353 3.960 -0.001 0.000 0.327 167 G HA3 0.394 4.353 3.960 -0.001 0.000 0.327 167 G C -0.484 174.402 174.900 -0.023 0.000 1.189 167 G CA -0.636 44.460 45.100 -0.007 0.000 0.956 167 G HN 0.577 nan 8.290 nan 0.000 0.491 168 S N -1.390 114.286 115.700 -0.040 0.000 3.550 168 S HA -0.164 4.306 4.470 -0.001 0.000 0.372 168 S C 0.372 174.951 174.600 -0.035 0.000 0.966 168 S CA 1.034 59.207 58.200 -0.045 0.000 1.229 168 S CB -1.422 61.749 63.200 -0.048 0.000 0.917 168 S HN 1.068 nan 8.310 nan 0.000 0.496 169 S N -0.426 115.257 115.700 -0.029 0.000 2.566 169 S HA 0.859 5.328 4.470 -0.001 0.000 0.298 169 S C -0.686 173.894 174.600 -0.034 0.000 1.083 169 S CA -0.322 57.861 58.200 -0.028 0.000 0.978 169 S CB 2.162 65.351 63.200 -0.018 0.000 1.073 169 S HN 0.807 nan 8.310 nan 0.000 0.491 170 V N 2.398 122.288 119.914 -0.040 0.000 2.891 170 V HA 0.868 4.987 4.120 -0.001 0.000 0.304 170 V C -0.319 175.742 176.094 -0.055 0.000 1.171 170 V CA 0.417 62.686 62.300 -0.052 0.000 0.943 170 V CB 1.559 33.345 31.823 -0.062 0.000 1.037 170 V HN 1.182 nan 8.190 nan 0.000 0.427 171 G N 5.331 114.094 108.800 -0.062 0.000 2.720 171 G HA2 0.793 4.752 3.960 -0.001 0.000 0.295 171 G HA3 0.793 4.752 3.960 -0.001 0.000 0.295 171 G C -1.697 173.163 174.900 -0.066 0.000 1.437 171 G CA -0.812 44.251 45.100 -0.062 0.000 0.886 171 G HN 0.779 nan 8.290 nan 0.000 0.509 172 R N -0.686 119.783 120.500 -0.051 0.000 2.799 172 R HA 0.824 5.163 4.340 -0.001 0.000 0.270 172 R C -1.085 175.197 176.300 -0.030 0.000 1.010 172 R CA -0.901 55.189 56.100 -0.017 0.000 0.916 172 R CB 2.648 32.981 30.300 0.054 0.000 1.228 172 R HN 0.864 nan 8.270 nan 0.000 0.469 173 A N 1.979 124.768 122.820 -0.052 0.000 2.375 173 A HA 0.624 4.943 4.320 -0.001 0.000 0.295 173 A C -1.508 176.078 177.584 0.003 0.000 1.066 173 A CA -0.568 51.446 52.037 -0.039 0.000 0.722 173 A CB 0.786 19.729 19.000 -0.095 0.000 1.206 173 A HN 0.392 nan 8.150 nan 0.000 0.435 174 L N 2.169 123.440 121.223 0.081 0.000 2.346 174 L HA 0.563 4.903 4.340 -0.001 0.000 0.276 174 L C -0.204 176.799 176.870 0.222 0.000 1.006 174 L CA -0.428 54.479 54.840 0.113 0.000 0.817 174 L CB 1.460 43.539 42.059 0.033 0.000 1.272 174 L HN 0.695 nan 8.230 nan 0.000 0.421 175 F N 1.417 121.443 119.950 0.127 0.000 2.538 175 F HA 0.032 4.558 4.527 -0.001 0.000 0.371 175 F C 1.103 176.897 175.800 -0.011 0.000 1.087 175 F CA 0.042 58.010 58.000 -0.053 0.000 1.250 175 F CB 0.414 39.173 39.000 -0.403 0.000 1.110 175 F HN 0.496 nan 8.300 nan 0.000 0.570 176 Y N 4.522 124.394 120.300 -0.713 0.000 2.151 176 Y HA -0.059 4.490 4.550 -0.001 0.000 0.284 176 Y C 1.259 176.849 175.900 -0.517 0.000 1.166 176 Y CA 1.523 59.283 58.100 -0.567 0.000 1.163 176 Y CB -0.437 37.717 38.460 -0.511 0.000 0.974 176 Y HN 0.599 nan 8.280 nan 0.000 0.511 177 A N 2.022 124.461 122.820 -0.635 0.000 2.362 177 A HA 0.329 4.648 4.320 -0.001 0.000 0.276 177 A C -2.348 175.280 177.584 0.074 0.000 1.153 177 A CA -1.520 50.423 52.037 -0.157 0.000 0.813 177 A CB -0.465 18.527 19.000 -0.013 0.000 1.081 177 A HN 0.178 nan 8.150 nan 0.000 0.507 178 P HA 0.172 nan 4.420 nan 0.000 0.268 178 P C -0.451 177.092 177.300 0.405 0.000 1.204 178 P CA 0.138 63.378 63.100 0.234 0.000 0.768 178 P CB 0.789 32.615 31.700 0.211 0.000 0.842 179 V N 3.432 123.541 119.914 0.324 0.000 2.612 179 V HA 0.154 4.273 4.120 -0.001 0.000 0.301 179 V C 0.715 176.808 176.094 -0.001 0.000 1.046 179 V CA -0.476 61.964 62.300 0.234 0.000 0.946 179 V CB 0.981 32.948 31.823 0.240 0.000 1.003 179 V HN 0.621 nan 8.190 nan 0.000 0.459 180 H N 3.397 122.191 119.070 -0.460 0.000 2.565 180 H HA 0.272 4.827 4.556 -0.001 0.000 0.231 180 H C 1.081 176.153 175.328 -0.426 0.000 1.692 180 H CA -0.549 54.905 56.048 -0.989 0.000 1.269 180 H CB 0.590 29.510 29.762 -1.403 0.000 1.615 180 H HN 0.661 nan 8.280 nan 0.000 0.554 181 I N 3.465 123.989 120.570 -0.076 0.000 2.399 181 I HA -0.199 3.971 4.170 -0.001 0.000 0.254 181 I C 0.365 176.581 176.117 0.166 0.000 1.146 181 I CA 1.055 62.401 61.300 0.077 0.000 1.412 181 I CB -0.019 38.057 38.000 0.127 0.000 1.076 181 I HN 0.549 nan 8.210 nan 0.000 0.432 182 W N -0.179 121.064 121.300 -0.096 0.000 3.074 182 W HA 0.580 5.239 4.660 -0.001 0.000 0.332 182 W C -1.283 175.120 176.519 -0.193 0.000 1.253 182 W CA -0.823 56.464 57.345 -0.097 0.000 1.180 182 W CB 0.581 30.056 29.460 0.026 0.000 1.445 182 W HN -0.052 nan 8.180 nan 0.000 0.573 183 E N 0.539 120.830 120.200 0.152 0.000 2.381 183 E HA 0.239 4.588 4.350 -0.001 0.000 0.286 183 E C 0.190 176.957 176.600 0.277 0.000 0.960 183 E CA 0.011 56.403 56.400 -0.012 0.000 0.793 183 E CB 2.018 31.547 29.700 -0.286 0.000 1.225 183 E HN 0.423 nan 8.360 nan 0.000 0.420 184 S N 2.236 118.111 115.700 0.292 0.000 2.359 184 S HA -0.206 4.263 4.470 -0.001 0.000 0.224 184 S C 1.642 176.335 174.600 0.155 0.000 1.035 184 S CA 1.723 60.090 58.200 0.278 0.000 1.018 184 S CB -0.627 62.720 63.200 0.244 0.000 0.876 184 S HN 0.579 nan 8.310 nan 0.000 0.448 185 S N 1.592 117.357 115.700 0.108 0.000 2.650 185 S HA 0.557 5.026 4.470 -0.001 0.000 0.219 185 S C 0.537 175.169 174.600 0.054 0.000 0.960 185 S CA -0.102 58.142 58.200 0.073 0.000 0.925 185 S CB -0.521 62.717 63.200 0.063 0.000 0.775 185 S HN 0.736 nan 8.310 nan 0.000 0.525 186 A N 0.944 123.799 122.820 0.059 0.000 2.328 186 A HA 0.638 4.958 4.320 -0.001 0.000 0.284 186 A C 1.062 178.671 177.584 0.043 0.000 1.160 186 A CA -0.660 51.398 52.037 0.035 0.000 0.818 186 A CB 0.671 19.685 19.000 0.023 0.000 1.087 186 A HN 0.188 nan 8.150 nan 0.000 0.504 187 V N 2.788 122.716 119.914 0.023 0.000 2.407 187 V HA -0.034 4.085 4.120 -0.001 0.000 0.245 187 V C 0.617 176.717 176.094 0.009 0.000 1.041 187 V CA 1.401 63.709 62.300 0.015 0.000 1.040 187 V CB -0.112 31.712 31.823 0.002 0.000 0.671 187 V HN 0.590 nan 8.190 nan 0.000 0.455 188 V N -0.308 119.609 119.914 0.005 0.000 2.638 188 V HA 0.836 4.955 4.120 -0.001 0.000 0.306 188 V C -0.494 175.612 176.094 0.020 0.000 1.052 188 V CA -0.341 61.958 62.300 -0.001 0.000 0.885 188 V CB 1.557 33.365 31.823 -0.024 0.000 0.999 188 V HN 0.271 nan 8.190 nan 0.000 0.424 189 A N 3.624 126.476 122.820 0.053 0.000 2.356 189 A HA 0.996 5.315 4.320 -0.001 0.000 0.310 189 A C -0.332 177.336 177.584 0.141 0.000 1.075 189 A CA -0.211 51.892 52.037 0.109 0.000 0.746 189 A CB 1.841 20.953 19.000 0.185 0.000 1.221 189 A HN 1.299 nan 8.150 nan 0.000 0.443 190 S N 0.678 116.466 115.700 0.147 0.000 2.565 190 S HA 0.897 5.366 4.470 -0.001 0.000 0.269 190 S C -0.831 173.886 174.600 0.194 0.000 1.153 190 S CA -0.610 57.670 58.200 0.133 0.000 0.835 190 S CB 1.247 64.436 63.200 -0.018 0.000 1.122 190 S HN 1.927 nan 8.310 nan 0.000 0.462 191 F N -1.020 118.972 119.950 0.069 0.000 2.668 191 F HA 0.917 5.443 4.527 -0.001 0.000 0.309 191 F C -1.377 174.382 175.800 -0.068 0.000 1.117 191 F CA -0.807 57.140 58.000 -0.089 0.000 0.951 191 F CB 1.308 40.332 39.000 0.040 0.000 1.323 191 F HN 0.949 nan 8.300 nan 0.000 0.451 192 E N 1.826 122.004 120.200 -0.035 0.000 2.352 192 E HA 0.793 5.142 4.350 -0.001 0.000 0.280 192 E C -2.077 174.564 176.600 0.069 0.000 0.930 192 E CA -1.367 55.026 56.400 -0.011 0.000 0.765 192 E CB 2.148 31.789 29.700 -0.099 0.000 1.219 192 E HN 1.208 nan 8.360 nan 0.000 0.434 193 A N 1.697 124.610 122.820 0.155 0.000 2.475 193 A HA 0.833 5.152 4.320 -0.001 0.000 0.301 193 A C -0.945 176.743 177.584 0.174 0.000 1.059 193 A CA -0.648 51.503 52.037 0.190 0.000 0.710 193 A CB 2.326 21.348 19.000 0.036 0.000 1.288 193 A HN 0.515 nan 8.150 nan 0.000 0.408 194 T N 1.616 116.340 114.554 0.283 0.000 2.952 194 T HA 0.685 5.034 4.350 -0.001 0.000 0.305 194 T C -1.174 173.777 174.700 0.419 0.000 1.064 194 T CA -0.183 62.047 62.100 0.217 0.000 1.008 194 T CB 0.826 69.809 68.868 0.193 0.000 1.078 194 T HN 1.075 nan 8.240 nan 0.000 0.459 195 F N -0.548 119.481 119.950 0.132 0.000 2.613 195 F HA 0.821 5.347 4.527 -0.001 0.000 0.310 195 F C -0.317 175.583 175.800 0.166 0.000 1.085 195 F CA -1.194 56.940 58.000 0.222 0.000 0.945 195 F CB 1.023 40.148 39.000 0.209 0.000 1.298 195 F HN 0.501 nan 8.300 nan 0.000 0.455 196 T N 0.722 115.443 114.554 0.278 0.000 2.797 196 T HA 0.799 5.148 4.350 -0.001 0.000 0.279 196 T C -0.931 173.911 174.700 0.235 0.000 0.991 196 T CA -0.517 61.605 62.100 0.036 0.000 0.979 196 T CB 1.295 70.158 68.868 -0.008 0.000 0.943 196 T HN 0.790 nan 8.240 nan 0.000 0.444 197 F N 1.278 121.286 119.950 0.096 0.000 2.631 197 F HA 0.896 5.422 4.527 -0.001 0.000 0.328 197 F C -1.362 174.518 175.800 0.133 0.000 1.067 197 F CA -2.117 55.979 58.000 0.159 0.000 0.969 197 F CB 1.419 40.552 39.000 0.222 0.000 1.332 197 F HN 0.569 nan 8.300 nan 0.000 0.490 198 L N 2.957 124.384 121.223 0.340 0.000 2.529 198 L HA 0.564 4.903 4.340 -0.001 0.000 0.260 198 L C -1.731 175.308 176.870 0.282 0.000 0.997 198 L CA -0.660 54.326 54.840 0.243 0.000 0.885 198 L CB 0.886 43.032 42.059 0.145 0.000 1.185 198 L HN 0.674 nan 8.230 nan 0.000 0.442 199 I N 4.581 125.367 120.570 0.359 0.000 2.315 199 I HA 0.466 4.635 4.170 -0.001 0.000 0.291 199 I C -0.096 176.136 176.117 0.191 0.000 1.006 199 I CA -0.235 61.234 61.300 0.281 0.000 1.265 199 I CB 1.169 39.378 38.000 0.348 0.000 1.387 199 I HN 0.551 nan 8.210 nan 0.000 0.475 200 K N 5.723 126.203 120.400 0.133 0.000 2.513 200 K HA 0.654 4.973 4.320 -0.001 0.000 0.251 200 K C -1.366 175.275 176.600 0.069 0.000 0.939 200 K CA -0.391 55.948 56.287 0.087 0.000 0.793 200 K CB 1.899 34.446 32.500 0.078 0.000 1.241 200 K HN 0.735 nan 8.250 nan 0.000 0.431 201 S N 2.638 118.365 115.700 0.046 0.000 2.556 201 S HA 0.518 4.987 4.470 -0.001 0.000 0.271 201 S C -2.152 172.457 174.600 0.015 0.000 1.135 201 S CA -0.981 57.243 58.200 0.040 0.000 0.858 201 S CB 1.786 65.018 63.200 0.053 0.000 1.114 201 S HN 0.585 nan 8.310 nan 0.000 0.468 202 P HA 0.144 nan 4.420 nan 0.000 0.226 202 P C -0.483 176.806 177.300 -0.018 0.000 1.161 202 P CA 0.589 63.691 63.100 0.003 0.000 0.804 202 P CB -0.216 31.493 31.700 0.016 0.000 0.829 203 D N 0.373 120.763 120.400 -0.016 0.000 2.369 203 D HA 0.053 4.692 4.640 -0.001 0.000 0.241 203 D C 1.174 177.390 176.300 -0.140 0.000 1.271 203 D CA 0.098 54.060 54.000 -0.062 0.000 0.942 203 D CB 0.380 41.145 40.800 -0.058 0.000 1.129 203 D HN -0.004 nan 8.370 nan 0.000 0.476 204 S N -1.131 114.414 115.700 -0.258 0.000 2.535 204 S HA 0.011 4.481 4.470 -0.001 0.000 0.214 204 S C 0.174 174.306 174.600 -0.781 0.000 0.980 204 S CA -0.005 57.918 58.200 -0.461 0.000 0.907 204 S CB 0.046 62.933 63.200 -0.522 0.000 0.790 204 S HN 0.356 nan 8.310 nan 0.000 0.510 205 H N 1.336 120.293 119.070 -0.189 0.000 3.036 205 H HA 0.356 4.911 4.556 -0.001 0.000 0.295 205 H C -3.196 172.106 175.328 -0.044 0.000 1.124 205 H CA -1.903 54.052 56.048 -0.156 0.000 1.507 205 H CB 1.106 30.677 29.762 -0.319 0.000 1.591 205 H HN 0.109 nan 8.280 nan 0.000 0.510 206 P HA 0.460 nan 4.420 nan 0.000 0.281 206 P C -0.831 176.642 177.300 0.288 0.000 1.249 206 P CA -0.447 62.752 63.100 0.165 0.000 0.810 206 P CB 1.399 33.160 31.700 0.102 0.000 1.008 207 A N 1.603 124.580 122.820 0.261 0.000 2.547 207 A HA 0.538 4.857 4.320 -0.001 0.000 0.297 207 A C -0.679 176.998 177.584 0.154 0.000 1.056 207 A CA -0.258 51.933 52.037 0.256 0.000 0.688 207 A CB 1.026 20.160 19.000 0.223 0.000 1.282 207 A HN 0.447 nan 8.150 nan 0.000 0.400 208 D N -0.135 120.342 120.400 0.128 0.000 2.415 208 D HA 0.453 5.093 4.640 -0.001 0.000 0.269 208 D C 0.584 176.977 176.300 0.155 0.000 1.099 208 D CA 1.229 55.323 54.000 0.156 0.000 0.865 208 D CB 1.233 42.087 40.800 0.091 0.000 1.359 208 D HN 1.266 nan 8.370 nan 0.000 0.506 209 G N -0.038 108.832 108.800 0.116 0.000 2.361 209 G HA2 0.274 4.234 3.960 -0.001 0.000 0.305 209 G HA3 0.274 4.234 3.960 -0.001 0.000 0.305 209 G C -1.815 173.104 174.900 0.031 0.000 1.367 209 G CA -0.951 44.206 45.100 0.096 0.000 0.951 209 G HN 0.007 nan 8.290 nan 0.000 0.615 210 I N 0.188 120.748 120.570 -0.017 0.000 2.785 210 I HA 0.805 4.974 4.170 -0.001 0.000 0.302 210 I C 0.348 176.422 176.117 -0.071 0.000 1.069 210 I CA -0.964 60.294 61.300 -0.069 0.000 1.045 210 I CB 2.217 40.151 38.000 -0.109 0.000 1.236 210 I HN 1.112 nan 8.210 nan 0.000 0.429 211 A N 3.709 126.484 122.820 -0.074 0.000 2.572 211 A HA 0.736 5.056 4.320 -0.001 0.000 0.295 211 A C -1.808 175.771 177.584 -0.008 0.000 1.072 211 A CA -0.406 51.632 52.037 0.001 0.000 0.691 211 A CB 1.639 20.656 19.000 0.028 0.000 1.291 211 A HN 0.562 nan 8.150 nan 0.000 0.404 212 F N 2.488 122.398 119.950 -0.068 0.000 2.444 212 F HA 0.778 5.305 4.527 -0.001 0.000 0.342 212 F C -1.020 174.803 175.800 0.038 0.000 1.121 212 F CA -1.455 56.453 58.000 -0.153 0.000 0.997 212 F CB 0.922 39.897 39.000 -0.042 0.000 1.130 212 F HN 0.615 nan 8.300 nan 0.000 0.454 213 F N 5.143 124.528 119.950 -0.941 0.000 2.611 213 F HA 0.833 5.359 4.527 -0.001 0.000 0.324 213 F C -1.738 173.543 175.800 -0.865 0.000 1.061 213 F CA -1.747 55.795 58.000 -0.765 0.000 0.954 213 F CB 1.286 40.025 39.000 -0.436 0.000 1.301 213 F HN 0.272 nan 8.300 nan 0.000 0.482 214 I N 2.426 122.788 120.570 -0.348 0.000 2.447 214 I HA 0.527 4.697 4.170 -0.001 0.000 0.287 214 I C -0.564 175.554 176.117 0.003 0.000 1.023 214 I CA -0.442 60.687 61.300 -0.286 0.000 1.083 214 I CB 1.988 39.831 38.000 -0.263 0.000 1.245 214 I HN 0.940 nan 8.210 nan 0.000 0.434 215 S N 4.851 120.584 115.700 0.055 0.000 2.851 215 S HA 0.537 5.006 4.470 -0.001 0.000 0.313 215 S C -0.821 173.811 174.600 0.055 0.000 1.163 215 S CA -1.031 57.222 58.200 0.088 0.000 0.850 215 S CB 1.518 64.817 63.200 0.165 0.000 1.245 215 S HN 0.640 nan 8.310 nan 0.000 0.558 216 N N 0.109 118.834 118.700 0.041 0.000 2.483 216 N HA 0.247 4.986 4.740 -0.001 0.000 0.269 216 N C 1.056 176.580 175.510 0.024 0.000 1.209 216 N CA -0.586 52.487 53.050 0.039 0.000 0.969 216 N CB 0.653 39.156 38.487 0.027 0.000 1.173 216 N HN 0.663 nan 8.380 nan 0.000 0.475 217 I N -0.017 120.565 120.570 0.020 0.000 2.194 217 I HA -0.311 3.858 4.170 -0.001 0.000 0.246 217 I C 1.574 177.667 176.117 -0.040 0.000 1.093 217 I CA 1.667 62.961 61.300 -0.011 0.000 1.355 217 I CB -0.359 37.627 38.000 -0.024 0.000 1.046 217 I HN 0.655 nan 8.210 nan 0.000 0.413 218 D N 0.091 120.469 120.400 -0.037 0.000 2.328 218 D HA -0.022 4.618 4.640 -0.001 0.000 0.221 218 D C 0.909 177.183 176.300 -0.044 0.000 1.072 218 D CA 0.003 53.974 54.000 -0.049 0.000 0.850 218 D CB -0.135 40.636 40.800 -0.049 0.000 0.922 218 D HN 0.137 nan 8.370 nan 0.000 0.516 219 S N 0.468 116.149 115.700 -0.033 0.000 2.558 219 S HA 0.205 4.674 4.470 -0.001 0.000 0.287 219 S C 0.139 174.703 174.600 -0.061 0.000 1.321 219 S CA -0.042 58.129 58.200 -0.049 0.000 1.048 219 S CB 0.255 63.434 63.200 -0.035 0.000 0.844 219 S HN 0.447 nan 8.310 nan 0.000 0.512 220 S N 3.717 119.360 115.700 -0.094 0.000 2.607 220 S HA 0.527 4.996 4.470 -0.001 0.000 0.273 220 S C -0.517 174.003 174.600 -0.133 0.000 1.148 220 S CA -1.092 57.051 58.200 -0.094 0.000 0.833 220 S CB 0.491 63.648 63.200 -0.071 0.000 1.130 220 S HN 0.735 nan 8.310 nan 0.000 0.470 221 I N 2.138 122.633 120.570 -0.124 0.000 2.741 221 I HA 0.132 4.301 4.170 -0.001 0.000 0.288 221 I C -2.135 173.911 176.117 -0.119 0.000 1.192 221 I CA -0.993 60.221 61.300 -0.143 0.000 1.426 221 I CB -0.301 37.633 38.000 -0.110 0.000 1.367 221 I HN 0.430 nan 8.210 nan 0.000 0.563 222 P HA 0.125 nan 4.420 nan 0.000 0.274 222 P C -0.585 176.674 177.300 -0.069 0.000 1.237 222 P CA -0.372 62.673 63.100 -0.093 0.000 0.793 222 P CB 0.591 32.234 31.700 -0.095 0.000 0.977 223 S N 0.864 116.534 115.700 -0.051 0.000 2.549 223 S HA 0.322 4.791 4.470 -0.001 0.000 0.286 223 S C 1.102 175.679 174.600 -0.038 0.000 1.314 223 S CA 0.752 58.927 58.200 -0.042 0.000 1.062 223 S CB -0.559 62.621 63.200 -0.033 0.000 0.865 223 S HN 0.902 nan 8.310 nan 0.000 0.498 224 G N 2.615 111.392 108.800 -0.039 0.000 2.393 224 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.299 224 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.299 224 G C 0.384 175.263 174.900 -0.035 0.000 0.990 224 G CA 0.390 45.468 45.100 -0.037 0.000 1.118 224 G HN 1.003 nan 8.290 nan 0.000 0.513 225 S N -1.254 114.420 115.700 -0.043 0.000 2.601 225 S HA 0.413 4.882 4.470 -0.001 0.000 0.244 225 S C 1.178 175.752 174.600 -0.043 0.000 1.001 225 S CA 0.544 58.721 58.200 -0.039 0.000 0.984 225 S CB 0.353 63.518 63.200 -0.059 0.000 0.842 225 S HN 1.159 nan 8.310 nan 0.000 0.474 226 T N -0.751 113.776 114.554 -0.045 0.000 2.773 226 T HA 0.612 4.962 4.350 -0.001 0.000 0.337 226 T C 1.436 176.112 174.700 -0.041 0.000 1.086 226 T CA 0.037 62.110 62.100 -0.045 0.000 0.998 226 T CB -0.659 68.180 68.868 -0.049 0.000 1.281 226 T HN 1.047 nan 8.240 nan 0.000 0.525 227 G N 1.787 110.558 108.800 -0.048 0.000 2.652 227 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.318 227 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.318 227 G C 0.870 175.757 174.900 -0.021 0.000 1.295 227 G CA 1.354 46.419 45.100 -0.058 0.000 0.999 227 G HN 1.247 nan 8.290 nan 0.000 0.548 228 R N 0.347 120.836 120.500 -0.020 0.000 2.261 228 R HA 0.135 4.474 4.340 -0.001 0.000 0.236 228 R C 2.343 178.675 176.300 0.053 0.000 1.141 228 R CA 2.046 58.167 56.100 0.034 0.000 1.001 228 R CB -0.465 29.856 30.300 0.035 0.000 0.866 228 R HN 0.466 nan 8.270 nan 0.000 0.468 229 L N 1.009 122.255 121.223 0.039 0.000 2.591 229 L HA 0.211 4.550 4.340 -0.001 0.000 0.228 229 L C 0.405 177.318 176.870 0.072 0.000 1.133 229 L CA -0.022 54.866 54.840 0.081 0.000 0.880 229 L CB -0.254 41.844 42.059 0.065 0.000 1.033 229 L HN 0.230 nan 8.230 nan 0.000 0.450 230 L N 0.526 121.765 121.223 0.027 0.000 3.970 230 L HA -0.305 4.034 4.340 -0.001 0.000 0.425 230 L C 1.216 178.026 176.870 -0.100 0.000 1.162 230 L CA 0.450 55.282 54.840 -0.015 0.000 0.968 230 L CB -2.478 39.592 42.059 0.019 0.000 1.896 230 L HN 0.552 nan 8.230 nan 0.000 1.006 231 G N -1.139 107.595 108.800 -0.110 0.000 2.203 231 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.263 231 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.263 231 G C 0.685 175.392 174.900 -0.322 0.000 1.012 231 G CA 0.717 45.711 45.100 -0.177 0.000 0.749 231 G HN 0.480 nan 8.290 nan 0.000 0.512 232 L N -2.543 118.460 121.223 -0.367 0.000 2.600 232 L HA 0.468 4.807 4.340 -0.001 0.000 0.213 232 L C 0.839 177.256 176.870 -0.756 0.000 1.045 232 L CA 0.050 54.457 54.840 -0.722 0.000 0.863 232 L CB 0.182 41.661 42.059 -0.967 0.000 1.189 232 L HN 0.125 nan 8.230 nan 0.000 0.484 233 F N 0.550 120.413 119.950 -0.144 0.000 2.458 233 F HA 0.361 4.888 4.527 -0.001 0.000 0.330 233 F C -1.435 174.314 175.800 -0.085 0.000 1.082 233 F CA -2.113 55.824 58.000 -0.105 0.000 0.995 233 F CB 0.410 39.362 39.000 -0.079 0.000 1.170 233 F HN -0.249 nan 8.300 nan 0.000 0.478 234 P HA -0.015 nan 4.420 nan 0.000 0.222 234 P C -0.823 176.503 177.300 0.042 0.000 1.153 234 P CA 1.086 64.211 63.100 0.043 0.000 0.798 234 P CB 0.212 31.928 31.700 0.028 0.000 0.796 235 D N -2.382 118.056 120.400 0.063 0.000 2.599 235 D HA 0.437 5.077 4.640 -0.001 0.000 0.252 235 D C -0.512 175.786 176.300 -0.004 0.000 1.232 235 D CA -0.962 53.050 54.000 0.021 0.000 0.819 235 D CB 0.183 40.985 40.800 0.003 0.000 1.401 235 D HN -0.146 nan 8.370 nan 0.000 0.429 236 A N 0.442 123.244 122.820 -0.029 0.000 2.412 236 A HA 0.211 4.530 4.320 -0.001 0.000 0.253 236 A C -0.022 177.509 177.584 -0.089 0.000 1.334 236 A CA -0.328 51.669 52.037 -0.067 0.000 0.929 236 A CB -1.492 17.483 19.000 -0.043 0.000 0.983 236 A HN 0.491 nan 8.150 nan 0.000 0.508 237 N N 0.000 118.649 118.700 -0.085 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.002 53.050 -0.079 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667