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 3gr9_1_A DATA FIRST_RESID 5 DATA SEQUENCE PLASSTWDDL EYKAIQSVLD SKMFTMGEYV KQYETQFAKT FGSKYAVMVS DATA SEQUENCE SGSTANLLMI AALFFTKKPR LKKGDEIIVP AVSWSTTYYP LQQYGLRVKF DATA SEQUENCE VDIDINTLNI DIESLKEAVT DSTKAILTVN LLGNPNNFDE INKIIGGRDI DATA SEQUENCE ILLEDNCESM GATFNNKCAG TFGLMGTFSS FYNXHIATME GGCIVTDDEE DATA SEQUENCE IYHILLCIRA HGWTRNLPKK NKVTGVKSDD QFEESFKFVL PGYNVRPLEM DATA SEQUENCE SGAIGIEQLK KLPRFISVRR KNAEYFLDKF KDHPYLDVQQ ETGESSWFGF DATA SEQUENCE SFIIKKDSGV IRKQLVENLN SAGIECRPIV TGNFLKNTDV LKYFDYTVHN DATA SEQUENCE NVDNAEYLDK NGLFVGNHQI ELFDEIDYLR EVLK 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.407 177.300 0.178 0.000 1.155 5 P CA 0.000 63.170 63.100 0.116 0.000 0.800 5 P CB 0.000 31.754 31.700 0.090 0.000 0.726 6 L N -1.018 120.304 121.223 0.165 0.000 2.349 6 L HA 0.499 4.833 4.340 -0.010 0.000 0.200 6 L C 0.969 177.941 176.870 0.170 0.000 1.064 6 L CA 0.740 55.702 54.840 0.204 0.000 0.821 6 L CB -0.273 41.878 42.059 0.152 0.000 1.027 6 L HN 0.441 nan 8.230 nan 0.000 0.476 7 A N -0.583 122.257 122.820 0.035 0.000 2.269 7 A HA 0.585 4.899 4.320 -0.010 0.000 0.319 7 A C -0.341 177.076 177.584 -0.278 0.000 1.110 7 A CA -0.103 51.861 52.037 -0.120 0.000 0.847 7 A CB 1.494 20.586 19.000 0.154 0.000 1.161 7 A HN 0.108 nan 8.150 nan 0.000 0.497 8 S N -0.383 115.024 115.700 -0.489 0.000 2.541 8 S HA 0.497 4.961 4.470 -0.010 0.000 0.271 8 S C -0.549 173.823 174.600 -0.380 0.000 1.133 8 S CA -0.307 57.662 58.200 -0.384 0.000 0.876 8 S CB 1.625 64.553 63.200 -0.453 0.000 1.105 8 S HN 1.029 nan 8.310 nan 0.000 0.470 9 S N 2.255 117.823 115.700 -0.219 0.000 2.429 9 S HA 0.218 4.682 4.470 -0.010 0.000 0.292 9 S C 1.321 175.826 174.600 -0.159 0.000 1.183 9 S CA 0.134 58.187 58.200 -0.246 0.000 1.088 9 S CB -0.258 62.863 63.200 -0.132 0.000 1.018 9 S HN 0.814 nan 8.310 nan 0.000 0.511 10 T N 2.529 116.965 114.554 -0.196 0.000 3.317 10 T HA 0.152 4.496 4.350 -0.010 0.000 0.250 10 T C -0.127 174.840 174.700 0.445 0.000 1.106 10 T CA -0.416 61.694 62.100 0.016 0.000 0.986 10 T CB -0.292 68.503 68.868 -0.121 0.000 1.010 10 T HN 0.470 nan 8.240 nan 0.000 0.560 11 W N 3.006 124.323 121.300 0.028 0.000 2.520 11 W HA 0.629 5.287 4.660 -0.004 0.000 0.323 11 W C -0.054 176.541 176.519 0.127 0.000 1.062 11 W CA -1.863 55.523 57.345 0.069 0.000 1.215 11 W CB 1.089 30.554 29.460 0.007 0.000 1.340 11 W HN 0.231 nan 8.180 nan 0.000 0.516 12 D N -0.116 120.476 120.400 0.319 0.000 2.689 12 D HA 0.183 4.817 4.640 -0.010 0.000 0.255 12 D C 0.465 176.911 176.300 0.242 0.000 1.113 12 D CA -0.396 53.746 54.000 0.236 0.000 1.115 12 D CB 0.674 41.565 40.800 0.152 0.000 1.334 12 D HN 0.145 nan 8.370 nan 0.000 0.621 13 D N -0.762 119.738 120.400 0.167 0.000 2.264 13 D HA -0.023 4.611 4.640 -0.010 0.000 0.208 13 D C 1.977 178.339 176.300 0.105 0.000 0.966 13 D CA 0.734 54.829 54.000 0.157 0.000 0.864 13 D CB -0.106 40.740 40.800 0.076 0.000 0.933 13 D HN 0.376 nan 8.370 nan 0.000 0.499 14 L N 0.371 121.616 121.223 0.037 0.000 2.056 14 L HA -0.104 4.230 4.340 -0.010 0.000 0.207 14 L C 2.219 179.022 176.870 -0.112 0.000 1.078 14 L CA 1.173 55.995 54.840 -0.030 0.000 0.749 14 L CB -0.603 41.430 42.059 -0.044 0.000 0.901 14 L HN -0.193 nan 8.230 nan 0.000 0.433 15 E N -0.470 119.596 120.200 -0.223 0.000 2.072 15 E HA -0.186 4.158 4.350 -0.010 0.000 0.191 15 E C 2.106 178.438 176.600 -0.446 0.000 0.985 15 E CA 1.256 57.342 56.400 -0.522 0.000 0.801 15 E CB -0.392 28.624 29.700 -1.140 0.000 0.750 15 E HN 0.389 nan 8.360 nan 0.000 0.452 16 Y N 1.104 121.272 120.300 -0.220 0.000 2.151 16 Y HA -0.234 4.303 4.550 -0.022 0.000 0.284 16 Y C 2.211 178.055 175.900 -0.092 0.000 1.166 16 Y CA 1.446 59.493 58.100 -0.088 0.000 1.163 16 Y CB -0.058 38.416 38.460 0.024 0.000 0.974 16 Y HN -0.068 nan 8.280 nan 0.000 0.511 17 K N -0.199 120.235 120.400 0.057 0.000 2.026 17 K HA -0.206 4.108 4.320 -0.010 0.000 0.208 17 K C 2.337 178.899 176.600 -0.063 0.000 1.048 17 K CA 1.121 57.412 56.287 0.007 0.000 0.929 17 K CB -0.460 32.039 32.500 -0.002 0.000 0.713 17 K HN 0.313 nan 8.250 nan 0.000 0.439 18 A N 1.594 124.328 122.820 -0.143 0.000 1.917 18 A HA -0.197 4.117 4.320 -0.010 0.000 0.219 18 A C 2.124 179.571 177.584 -0.229 0.000 1.182 18 A CA 1.571 53.470 52.037 -0.230 0.000 0.633 18 A CB -0.656 18.157 19.000 -0.311 0.000 0.819 18 A HN 0.279 nan 8.150 nan 0.000 0.448 19 I N -1.022 119.434 120.570 -0.189 0.000 2.208 19 I HA -0.304 3.860 4.170 -0.010 0.000 0.245 19 I C 2.761 178.860 176.117 -0.031 0.000 1.097 19 I CA 1.810 63.040 61.300 -0.117 0.000 1.363 19 I CB -0.366 37.581 38.000 -0.087 0.000 1.051 19 I HN 0.392 nan 8.210 nan 0.000 0.413 20 Q N 0.917 120.716 119.800 -0.001 0.000 2.061 20 Q HA -0.204 4.130 4.340 -0.010 0.000 0.204 20 Q C 2.324 178.345 176.000 0.034 0.000 0.984 20 Q CA 2.278 58.102 55.803 0.035 0.000 0.846 20 Q CB -0.463 28.297 28.738 0.037 0.000 0.902 20 Q HN 0.298 nan 8.270 nan 0.000 0.421 21 S N -1.137 114.558 115.700 -0.007 0.000 2.389 21 S HA -0.180 4.284 4.470 -0.010 0.000 0.231 21 S C 1.755 176.383 174.600 0.047 0.000 1.052 21 S CA 1.443 59.647 58.200 0.007 0.000 1.053 21 S CB -0.365 62.809 63.200 -0.042 0.000 0.886 21 S HN 0.323 nan 8.310 nan 0.000 0.456 22 V N 1.376 121.295 119.914 0.008 0.000 2.453 22 V HA -0.081 4.034 4.120 -0.010 0.000 0.247 22 V C 2.097 178.333 176.094 0.237 0.000 1.048 22 V CA 1.250 63.609 62.300 0.098 0.000 1.049 22 V CB -0.642 31.221 31.823 0.067 0.000 0.672 22 V HN 0.403 nan 8.190 nan 0.000 0.457 23 L N -0.172 121.195 121.223 0.239 0.000 1.994 23 L HA -0.183 4.151 4.340 -0.010 0.000 0.208 23 L C 2.440 179.473 176.870 0.272 0.000 1.071 23 L CA 1.714 56.766 54.840 0.353 0.000 0.745 23 L CB -0.813 41.350 42.059 0.173 0.000 0.892 23 L HN 0.288 nan 8.230 nan 0.000 0.431 24 D N -0.149 120.340 120.400 0.148 0.000 2.116 24 D HA -0.196 4.438 4.640 -0.010 0.000 0.193 24 D C 2.386 178.729 176.300 0.072 0.000 0.998 24 D CA 1.885 55.945 54.000 0.099 0.000 0.836 24 D CB -0.267 40.577 40.800 0.073 0.000 0.951 24 D HN 0.349 nan 8.370 nan 0.000 0.449 25 S N 0.115 115.849 115.700 0.058 0.000 2.474 25 S HA -0.148 4.316 4.470 -0.010 0.000 0.235 25 S C 0.764 175.306 174.600 -0.097 0.000 0.997 25 S CA 0.585 58.786 58.200 0.002 0.000 0.949 25 S CB -0.221 62.996 63.200 0.029 0.000 0.766 25 S HN 0.194 nan 8.310 nan 0.000 0.517 26 K N -0.577 119.749 120.400 -0.124 0.000 3.071 26 K HA -0.175 4.139 4.320 -0.010 0.000 0.265 26 K C -0.749 175.252 176.600 -0.999 0.000 1.060 26 K CA 0.934 57.012 56.287 -0.348 0.000 0.767 26 K CB -2.231 30.244 32.500 -0.041 0.000 1.241 26 K HN 0.539 nan 8.250 nan 0.000 0.486 27 M N 0.379 119.301 119.600 -1.130 0.000 1.996 27 M HA 0.284 4.758 4.480 -0.010 0.000 0.268 27 M C 0.065 175.967 176.300 -0.664 0.000 0.888 27 M CA -0.345 54.488 55.300 -0.779 0.000 0.939 27 M CB 0.735 33.156 32.600 -0.298 0.000 1.736 27 M HN 0.118 nan 8.290 nan 0.000 0.407 28 F N -1.459 118.532 119.950 0.068 0.000 2.749 28 F HA 0.265 4.791 4.527 -0.001 0.000 0.300 28 F C 1.415 177.257 175.800 0.070 0.000 1.103 28 F CA -0.478 57.562 58.000 0.066 0.000 1.342 28 F CB -0.544 38.487 39.000 0.052 0.000 1.098 28 F HN 0.367 nan 8.300 nan 0.000 0.586 29 T N -1.057 113.578 114.554 0.136 0.000 2.882 29 T HA 0.290 4.634 4.350 -0.010 0.000 0.287 29 T C 0.099 174.862 174.700 0.103 0.000 0.992 29 T CA -0.944 61.233 62.100 0.130 0.000 1.076 29 T CB 1.258 70.204 68.868 0.130 0.000 0.961 29 T HN 0.249 nan 8.240 nan 0.000 0.490 30 M N 3.483 123.150 119.600 0.110 0.000 2.508 30 M HA 0.084 4.558 4.480 -0.010 0.000 0.447 30 M C 0.411 176.765 176.300 0.089 0.000 1.654 30 M CA 1.095 56.457 55.300 0.103 0.000 0.944 30 M CB -0.985 31.676 32.600 0.101 0.000 2.088 30 M HN 1.051 nan 8.290 nan 0.000 0.506 31 G N 3.840 112.685 108.800 0.076 0.000 3.382 31 G HA2 0.209 4.163 3.960 -0.010 0.000 0.183 31 G HA3 0.209 4.163 3.960 -0.010 0.000 0.183 31 G C 0.166 175.068 174.900 0.004 0.000 1.246 31 G CA -0.216 44.903 45.100 0.032 0.000 0.828 31 G HN 0.620 nan 8.290 nan 0.000 0.728 32 E N 0.010 120.161 120.200 -0.082 0.000 2.072 32 E HA -0.063 4.281 4.350 -0.010 0.000 0.191 32 E C 2.154 178.657 176.600 -0.161 0.000 0.985 32 E CA 1.029 57.328 56.400 -0.169 0.000 0.801 32 E CB -0.314 29.209 29.700 -0.295 0.000 0.750 32 E HN 0.453 nan 8.360 nan 0.000 0.452 33 Y N 1.092 121.414 120.300 0.036 0.000 2.151 33 Y HA -0.205 4.341 4.550 -0.007 0.000 0.284 33 Y C 2.547 178.503 175.900 0.093 0.000 1.166 33 Y CA 0.749 58.877 58.100 0.046 0.000 1.163 33 Y CB -0.884 37.583 38.460 0.012 0.000 0.974 33 Y HN -0.149 nan 8.280 nan 0.000 0.511 34 V N -0.100 119.945 119.914 0.218 0.000 2.261 34 V HA -0.304 3.810 4.120 -0.010 0.000 0.246 34 V C 2.363 178.588 176.094 0.217 0.000 1.047 34 V CA 2.072 64.500 62.300 0.214 0.000 1.015 34 V CB -0.552 31.360 31.823 0.149 0.000 0.642 34 V HN 0.284 nan 8.190 nan 0.000 0.446 35 K N -0.675 119.807 120.400 0.136 0.000 2.152 35 K HA -0.209 4.105 4.320 -0.010 0.000 0.206 35 K C 2.307 178.974 176.600 0.112 0.000 1.048 35 K CA 1.469 57.822 56.287 0.110 0.000 0.933 35 K CB -0.062 32.475 32.500 0.061 0.000 0.721 35 K HN 0.544 nan 8.250 nan 0.000 0.447 36 Q N -0.945 118.927 119.800 0.120 0.000 2.049 36 Q HA -0.184 4.150 4.340 -0.010 0.000 0.198 36 Q C 1.928 178.033 176.000 0.175 0.000 0.971 36 Q CA 1.298 57.171 55.803 0.117 0.000 0.833 36 Q CB -0.226 28.588 28.738 0.127 0.000 0.896 36 Q HN 0.368 nan 8.270 nan 0.000 0.434 37 Y N 2.313 122.675 120.300 0.104 0.000 2.165 37 Y HA -0.240 4.306 4.550 -0.006 0.000 0.286 37 Y C 1.763 177.742 175.900 0.133 0.000 1.155 37 Y CA 1.774 59.946 58.100 0.121 0.000 1.164 37 Y CB -0.069 38.459 38.460 0.113 0.000 0.978 37 Y HN 0.122 nan 8.280 nan 0.000 0.513 38 E N -1.049 119.169 120.200 0.030 0.000 2.047 38 E HA -0.171 4.173 4.350 -0.010 0.000 0.191 38 E C 2.090 178.680 176.600 -0.017 0.000 0.987 38 E CA 1.833 58.193 56.400 -0.066 0.000 0.799 38 E CB -0.295 29.438 29.700 0.056 0.000 0.752 38 E HN 0.419 nan 8.360 nan 0.000 0.449 39 T N 1.342 115.914 114.554 0.029 0.000 2.720 39 T HA -0.187 4.157 4.350 -0.010 0.000 0.268 39 T C 1.860 176.553 174.700 -0.012 0.000 1.037 39 T CA 1.084 63.193 62.100 0.016 0.000 1.144 39 T CB -0.124 68.761 68.868 0.028 0.000 0.864 39 T HN 0.113 nan 8.240 nan 0.000 0.444 40 Q N -0.345 119.449 119.800 -0.010 0.000 2.083 40 Q HA 0.015 4.349 4.340 -0.010 0.000 0.198 40 Q C 2.115 178.069 176.000 -0.077 0.000 0.969 40 Q CA 1.001 56.782 55.803 -0.037 0.000 0.838 40 Q CB -0.411 28.331 28.738 0.007 0.000 0.900 40 Q HN 0.529 nan 8.270 nan 0.000 0.436 41 F N 1.211 120.987 119.950 -0.290 0.000 2.126 41 F HA -0.261 4.260 4.527 -0.011 0.000 0.299 41 F C 2.204 177.908 175.800 -0.160 0.000 1.096 41 F CA 1.390 59.210 58.000 -0.300 0.000 1.255 41 F CB -0.190 38.498 39.000 -0.519 0.000 0.997 41 F HN 0.056 nan 8.300 nan 0.000 0.479 42 A N 0.352 123.228 122.820 0.093 0.000 1.835 42 A HA -0.283 4.031 4.320 -0.010 0.000 0.215 42 A C 2.235 179.773 177.584 -0.077 0.000 1.199 42 A CA 2.052 54.098 52.037 0.015 0.000 0.615 42 A CB -1.059 17.915 19.000 -0.045 0.000 0.838 42 A HN 0.452 nan 8.150 nan 0.000 0.444 43 K N -0.947 119.391 120.400 -0.104 0.000 2.160 43 K HA -0.168 4.146 4.320 -0.010 0.000 0.206 43 K C 1.859 178.339 176.600 -0.199 0.000 1.047 43 K CA 2.021 58.226 56.287 -0.135 0.000 0.930 43 K CB -0.450 31.982 32.500 -0.113 0.000 0.720 43 K HN 0.427 nan 8.250 nan 0.000 0.450 44 T N 0.275 114.663 114.554 -0.276 0.000 2.737 44 T HA -0.075 4.269 4.350 -0.010 0.000 0.265 44 T C 1.120 175.452 174.700 -0.614 0.000 1.038 44 T CA 1.494 63.299 62.100 -0.492 0.000 1.144 44 T CB -0.210 68.238 68.868 -0.700 0.000 0.866 44 T HN 0.238 nan 8.240 nan 0.000 0.434 45 F N 0.680 120.419 119.950 -0.351 0.000 2.765 45 F HA 0.390 4.910 4.527 -0.011 0.000 0.302 45 F C 1.695 177.374 175.800 -0.202 0.000 1.111 45 F CA -0.154 57.676 58.000 -0.283 0.000 1.359 45 F CB -0.183 38.607 39.000 -0.351 0.000 1.097 45 F HN 0.269 nan 8.300 nan 0.000 0.577 46 G N 1.419 110.169 108.800 -0.083 0.000 2.289 46 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.280 46 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.280 46 G C 0.072 174.909 174.900 -0.106 0.000 1.089 46 G CA 0.333 45.369 45.100 -0.107 0.000 0.939 46 G HN 0.530 nan 8.290 nan 0.000 0.499 47 S N -1.279 114.366 115.700 -0.092 0.000 2.621 47 S HA 0.715 5.179 4.470 -0.010 0.000 0.302 47 S C 1.469 175.948 174.600 -0.202 0.000 1.093 47 S CA -0.050 58.082 58.200 -0.113 0.000 1.017 47 S CB 1.683 64.861 63.200 -0.037 0.000 1.077 47 S HN 0.246 nan 8.310 nan 0.000 0.517 48 K N 0.760 120.971 120.400 -0.315 0.000 1.973 48 K HA 0.026 4.340 4.320 -0.010 0.000 0.210 48 K C -0.243 175.955 176.600 -0.670 0.000 1.045 48 K CA 1.408 57.333 56.287 -0.604 0.000 0.937 48 K CB -0.234 31.699 32.500 -0.945 0.000 0.721 48 K HN 0.680 nan 8.250 nan 0.000 0.438 49 Y N -0.748 119.397 120.300 -0.259 0.000 2.528 49 Y HA 0.556 5.100 4.550 -0.010 0.000 0.335 49 Y C -0.118 175.653 175.900 -0.214 0.000 1.093 49 Y CA -1.261 56.586 58.100 -0.422 0.000 1.134 49 Y CB 1.666 39.578 38.460 -0.913 0.000 1.253 49 Y HN 0.024 nan 8.280 nan 0.000 0.478 50 A N 0.691 123.520 122.820 0.015 0.000 2.539 50 A HA 0.891 5.205 4.320 -0.010 0.000 0.296 50 A C -1.894 175.781 177.584 0.150 0.000 1.073 50 A CA -0.752 51.318 52.037 0.055 0.000 0.700 50 A CB 1.492 20.483 19.000 -0.016 0.000 1.296 50 A HN 0.497 nan 8.150 nan 0.000 0.405 51 V N 2.182 122.146 119.914 0.083 0.000 2.733 51 V HA 0.532 4.646 4.120 -0.010 0.000 0.306 51 V C -0.445 175.644 176.094 -0.008 0.000 1.084 51 V CA -0.325 62.036 62.300 0.102 0.000 0.905 51 V CB 1.933 33.838 31.823 0.137 0.000 1.010 51 V HN 0.979 nan 8.190 nan 0.000 0.424 52 M N 5.642 125.254 119.600 0.021 0.000 2.336 52 M HA 0.822 5.296 4.480 -0.010 0.000 0.342 52 M C -1.011 175.309 176.300 0.033 0.000 1.128 52 M CA -0.463 54.850 55.300 0.023 0.000 1.016 52 M CB 1.711 34.390 32.600 0.132 0.000 1.665 52 M HN 0.706 nan 8.290 nan 0.000 0.445 53 V N 0.956 120.882 119.914 0.020 0.000 3.167 53 V HA 0.589 4.703 4.120 -0.010 0.000 0.310 53 V C 0.661 176.766 176.094 0.018 0.000 1.207 53 V CA -0.089 62.217 62.300 0.009 0.000 1.059 53 V CB 1.099 32.914 31.823 -0.013 0.000 1.079 53 V HN 0.964 nan 8.190 nan 0.000 0.446 54 S N 0.548 116.253 115.700 0.008 0.000 2.383 54 S HA -0.020 4.444 4.470 -0.010 0.000 0.229 54 S C 0.888 175.510 174.600 0.038 0.000 1.030 54 S CA 1.147 59.360 58.200 0.022 0.000 1.002 54 S CB -0.761 62.443 63.200 0.008 0.000 0.829 54 S HN 2.084 nan 8.310 nan 0.000 0.467 55 S N -1.760 113.954 115.700 0.023 0.000 2.643 55 S HA 0.692 5.156 4.470 -0.010 0.000 0.270 55 S C 0.878 175.482 174.600 0.006 0.000 1.166 55 S CA -0.455 57.762 58.200 0.029 0.000 0.815 55 S CB 0.866 64.067 63.200 0.003 0.000 1.139 55 S HN 0.271 nan 8.310 nan 0.000 0.472 56 G N 0.940 109.736 108.800 -0.007 0.000 2.422 56 G HA2 -0.045 3.909 3.960 -0.010 0.000 0.218 56 G HA3 -0.045 3.909 3.960 -0.010 0.000 0.218 56 G C 1.185 176.055 174.900 -0.050 0.000 1.140 56 G CA 1.055 46.136 45.100 -0.031 0.000 0.775 56 G HN 0.735 nan 8.290 nan 0.000 0.545 57 S N 0.647 116.320 115.700 -0.046 0.000 2.383 57 S HA -0.135 4.329 4.470 -0.010 0.000 0.227 57 S C 2.648 177.222 174.600 -0.043 0.000 1.026 57 S CA 1.830 60.014 58.200 -0.027 0.000 0.981 57 S CB -0.473 62.736 63.200 0.014 0.000 0.818 57 S HN 0.677 nan 8.310 nan 0.000 0.472 58 T N 0.725 115.246 114.554 -0.054 0.000 3.023 58 T HA 0.239 4.583 4.350 -0.010 0.000 0.266 58 T C 1.868 176.518 174.700 -0.083 0.000 1.093 58 T CA 0.766 62.808 62.100 -0.096 0.000 1.129 58 T CB -0.346 68.462 68.868 -0.100 0.000 0.899 58 T HN 0.331 nan 8.240 nan 0.000 0.491 59 A N 3.247 126.037 122.820 -0.051 0.000 1.858 59 A HA -0.139 4.175 4.320 -0.010 0.000 0.216 59 A C 2.411 179.966 177.584 -0.048 0.000 1.190 59 A CA 1.579 53.594 52.037 -0.036 0.000 0.617 59 A CB -0.739 18.250 19.000 -0.019 0.000 0.827 59 A HN 0.504 nan 8.150 nan 0.000 0.443 60 N N -0.036 118.627 118.700 -0.062 0.000 2.188 60 N HA -0.135 4.599 4.740 -0.010 0.000 0.184 60 N C 1.632 177.104 175.510 -0.063 0.000 1.018 60 N CA 1.430 54.438 53.050 -0.071 0.000 0.858 60 N CB -0.692 37.742 38.487 -0.090 0.000 0.989 60 N HN 0.407 nan 8.380 nan 0.000 0.426 61 L N 1.881 123.065 121.223 -0.065 0.000 1.971 61 L HA -0.134 4.201 4.340 -0.010 0.000 0.215 61 L C 2.062 178.877 176.870 -0.092 0.000 1.072 61 L CA 1.567 56.364 54.840 -0.071 0.000 0.758 61 L CB -0.962 41.001 42.059 -0.160 0.000 0.889 61 L HN 0.110 nan 8.230 nan 0.000 0.433 62 L N -1.311 119.857 121.223 -0.092 0.000 2.127 62 L HA -0.257 4.077 4.340 -0.010 0.000 0.211 62 L C 2.648 179.503 176.870 -0.025 0.000 1.089 62 L CA 1.835 56.658 54.840 -0.028 0.000 0.757 62 L CB -0.602 41.454 42.059 -0.006 0.000 0.899 62 L HN 0.493 nan 8.230 nan 0.000 0.434 63 M N -0.062 119.512 119.600 -0.043 0.000 2.065 63 M HA -0.256 4.219 4.480 -0.010 0.000 0.259 63 M C 2.231 178.486 176.300 -0.075 0.000 1.069 63 M CA 1.927 57.202 55.300 -0.041 0.000 1.110 63 M CB 0.035 32.606 32.600 -0.048 0.000 1.328 63 M HN 0.066 nan 8.290 nan 0.000 0.405 64 I N 0.869 121.370 120.570 -0.116 0.000 2.113 64 I HA -0.208 3.956 4.170 -0.010 0.000 0.238 64 I C 2.790 178.752 176.117 -0.259 0.000 1.070 64 I CA 1.691 62.895 61.300 -0.159 0.000 1.332 64 I CB -2.114 35.804 38.000 -0.137 0.000 1.044 64 I HN 0.384 nan 8.210 nan 0.000 0.402 65 A N 0.904 123.404 122.820 -0.533 0.000 1.917 65 A HA -0.230 4.084 4.320 -0.010 0.000 0.219 65 A C 2.575 180.027 177.584 -0.220 0.000 1.182 65 A CA 2.581 54.249 52.037 -0.614 0.000 0.633 65 A CB -1.070 17.813 19.000 -0.195 0.000 0.819 65 A HN 0.449 nan 8.150 nan 0.000 0.448 66 A N -0.165 122.638 122.820 -0.028 0.000 1.903 66 A HA -0.178 4.136 4.320 -0.010 0.000 0.219 66 A C 2.097 179.673 177.584 -0.014 0.000 1.191 66 A CA 1.755 53.842 52.037 0.082 0.000 0.638 66 A CB -0.761 18.286 19.000 0.077 0.000 0.823 66 A HN 0.537 nan 8.150 nan 0.000 0.451 67 L N -2.269 118.887 121.223 -0.112 0.000 2.353 67 L HA -0.141 4.194 4.340 -0.010 0.000 0.220 67 L C 2.126 178.800 176.870 -0.327 0.000 1.133 67 L CA 0.779 55.498 54.840 -0.201 0.000 0.798 67 L CB -0.428 41.465 42.059 -0.276 0.000 0.922 67 L HN 0.377 nan 8.230 nan 0.000 0.445 68 F N -1.393 118.318 119.950 -0.398 0.000 2.512 68 F HA -0.025 4.496 4.527 -0.010 0.000 0.296 68 F C 1.652 177.186 175.800 -0.444 0.000 1.110 68 F CA 0.800 58.508 58.000 -0.487 0.000 1.446 68 F CB 0.038 38.592 39.000 -0.743 0.000 1.092 68 F HN -0.039 nan 8.300 nan 0.000 0.554 69 F N -0.452 119.602 119.950 0.173 0.000 2.727 69 F HA 0.132 4.653 4.527 -0.011 0.000 0.302 69 F C 1.338 177.180 175.800 0.070 0.000 1.097 69 F CA -0.544 57.527 58.000 0.118 0.000 1.330 69 F CB -1.589 37.476 39.000 0.108 0.000 1.084 69 F HN -0.295 nan 8.300 nan 0.000 0.578 70 T N -1.448 113.200 114.554 0.158 0.000 2.932 70 T HA 0.029 4.373 4.350 -0.010 0.000 0.312 70 T C 1.451 176.207 174.700 0.094 0.000 1.071 70 T CA -0.624 61.537 62.100 0.102 0.000 1.128 70 T CB 1.129 70.020 68.868 0.038 0.000 0.984 70 T HN -0.027 nan 8.240 nan 0.000 0.549 71 K N 0.786 121.234 120.400 0.081 0.000 2.097 71 K HA -0.125 4.189 4.320 -0.010 0.000 0.214 71 K C 0.934 177.568 176.600 0.057 0.000 1.052 71 K CA 1.546 57.874 56.287 0.070 0.000 0.932 71 K CB -0.165 32.367 32.500 0.053 0.000 0.716 71 K HN 0.532 nan 8.250 nan 0.000 0.455 72 K N 1.592 122.015 120.400 0.039 0.000 2.334 72 K HA 0.225 4.539 4.320 -0.010 0.000 0.265 72 K C -2.677 173.926 176.600 0.005 0.000 1.039 72 K CA -2.322 53.978 56.287 0.021 0.000 0.920 72 K CB 1.485 33.993 32.500 0.014 0.000 1.160 72 K HN -0.119 nan 8.250 nan 0.000 0.451 73 P HA 0.130 nan 4.420 nan 0.000 0.271 73 P C 0.316 177.554 177.300 -0.103 0.000 1.226 73 P CA -0.163 62.910 63.100 -0.045 0.000 0.765 73 P CB 0.672 32.358 31.700 -0.023 0.000 0.835 74 R N 2.696 123.103 120.500 -0.154 0.000 2.161 74 R HA 0.168 4.503 4.340 -0.010 0.000 0.213 74 R C 0.607 176.750 176.300 -0.262 0.000 1.055 74 R CA 0.664 56.662 56.100 -0.170 0.000 0.996 74 R CB -0.343 29.868 30.300 -0.148 0.000 0.901 74 R HN 0.438 nan 8.270 nan 0.000 0.456 75 L N 1.729 122.672 121.223 -0.466 0.000 2.401 75 L HA 0.444 4.778 4.340 -0.010 0.000 0.266 75 L C -0.604 175.841 176.870 -0.708 0.000 0.991 75 L CA -1.014 53.452 54.840 -0.624 0.000 0.818 75 L CB 2.545 44.088 42.059 -0.860 0.000 1.321 75 L HN 0.001 nan 8.230 nan 0.000 0.413 76 K N 1.399 121.629 120.400 -0.283 0.000 2.443 76 K HA 0.518 4.833 4.320 -0.010 0.000 0.251 76 K C -1.067 175.665 176.600 0.220 0.000 0.972 76 K CA -1.126 55.197 56.287 0.061 0.000 0.833 76 K CB 2.400 34.933 32.500 0.055 0.000 1.317 76 K HN 0.459 nan 8.250 nan 0.000 0.441 77 K N 0.220 120.831 120.400 0.351 0.000 2.469 77 K HA 0.127 4.441 4.320 -0.010 0.000 0.274 77 K C 0.563 177.252 176.600 0.148 0.000 0.983 77 K CA 0.889 57.333 56.287 0.262 0.000 0.974 77 K CB 0.130 32.730 32.500 0.166 0.000 0.913 77 K HN 0.955 nan 8.250 nan 0.000 0.493 78 G N 1.549 110.428 108.800 0.132 0.000 2.179 78 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.260 78 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.260 78 G C -0.406 174.539 174.900 0.075 0.000 0.977 78 G CA 0.373 45.528 45.100 0.091 0.000 0.641 78 G HN 0.778 nan 8.290 nan 0.000 0.533 79 D N 0.668 121.111 120.400 0.072 0.000 2.362 79 D HA 0.402 5.036 4.640 -0.010 0.000 0.242 79 D C 0.574 176.896 176.300 0.037 0.000 1.132 79 D CA -0.027 53.992 54.000 0.032 0.000 0.907 79 D CB 0.764 41.556 40.800 -0.013 0.000 1.195 79 D HN 0.432 nan 8.370 nan 0.000 0.429 80 E N 1.549 121.762 120.200 0.021 0.000 2.194 80 E HA 0.344 4.688 4.350 -0.010 0.000 0.284 80 E C -0.901 175.701 176.600 0.003 0.000 1.035 80 E CA -0.463 55.951 56.400 0.023 0.000 0.836 80 E CB 0.607 30.320 29.700 0.022 0.000 1.070 80 E HN 0.365 nan 8.360 nan 0.000 0.401 81 I N 4.906 125.479 120.570 0.006 0.000 2.545 81 I HA 0.420 4.584 4.170 -0.010 0.000 0.292 81 I C -1.348 174.747 176.117 -0.037 0.000 1.040 81 I CA -0.660 60.629 61.300 -0.019 0.000 1.068 81 I CB 1.230 39.222 38.000 -0.013 0.000 1.251 81 I HN 0.518 nan 8.210 nan 0.000 0.424 82 I N 7.537 128.076 120.570 -0.051 0.000 2.498 82 I HA 0.618 4.782 4.170 -0.010 0.000 0.301 82 I C -0.581 175.484 176.117 -0.087 0.000 0.984 82 I CA -0.754 60.506 61.300 -0.066 0.000 1.204 82 I CB 1.872 39.840 38.000 -0.053 0.000 1.362 82 I HN 0.525 nan 8.210 nan 0.000 0.471 83 V N 3.504 123.353 119.914 -0.109 0.000 3.114 83 V HA 0.710 4.824 4.120 -0.010 0.000 0.308 83 V C -2.916 173.190 176.094 0.020 0.000 1.168 83 V CA -2.032 60.219 62.300 -0.082 0.000 1.015 83 V CB 1.969 33.721 31.823 -0.118 0.000 1.050 83 V HN 0.482 nan 8.190 nan 0.000 0.433 84 P HA 0.402 nan 4.420 nan 0.000 0.278 84 P C 0.219 177.709 177.300 0.317 0.000 1.266 84 P CA -0.074 63.109 63.100 0.138 0.000 0.807 84 P CB 1.852 33.586 31.700 0.057 0.000 1.094 85 A N 0.861 123.861 122.820 0.300 0.000 2.238 85 A HA 0.204 4.518 4.320 -0.010 0.000 0.208 85 A C 0.580 178.312 177.584 0.245 0.000 1.177 85 A CA 0.521 52.745 52.037 0.311 0.000 0.804 85 A CB -0.432 18.653 19.000 0.142 0.000 0.823 85 A HN 0.348 nan 8.150 nan 0.000 0.482 86 V N 0.233 120.284 119.914 0.228 0.000 2.409 86 V HA 0.641 4.755 4.120 -0.010 0.000 0.290 86 V C -0.197 176.001 176.094 0.173 0.000 1.017 86 V CA 0.111 62.527 62.300 0.194 0.000 0.841 86 V CB 0.999 32.895 31.823 0.123 0.000 1.003 86 V HN 0.373 nan 8.190 nan 0.000 0.426 87 S N 4.433 120.260 115.700 0.211 0.000 2.683 87 S HA 0.444 4.908 4.470 -0.010 0.000 0.269 87 S C -1.995 172.657 174.600 0.086 0.000 1.165 87 S CA -0.616 57.620 58.200 0.059 0.000 0.840 87 S CB 1.255 64.347 63.200 -0.181 0.000 1.169 87 S HN 0.723 nan 8.310 nan 0.000 0.490 88 W N 2.731 123.915 121.300 -0.193 0.000 2.238 88 W HA 0.261 4.915 4.660 -0.010 0.000 0.321 88 W C 1.536 177.878 176.519 -0.295 0.000 1.293 88 W CA 0.445 57.681 57.345 -0.181 0.000 1.204 88 W CB 1.249 30.588 29.460 -0.202 0.000 1.167 88 W HN 1.050 nan 8.180 nan 0.000 0.553 89 S N 1.870 116.930 115.700 -1.066 0.000 2.393 89 S HA -0.373 4.091 4.470 -0.010 0.000 0.234 89 S C 1.660 175.656 174.600 -1.008 0.000 1.064 89 S CA 2.652 60.300 58.200 -0.920 0.000 1.088 89 S CB -1.341 61.356 63.200 -0.838 0.000 0.939 89 S HN 0.691 nan 8.310 nan 0.000 0.448 90 T N -2.117 112.011 114.554 -0.710 0.000 3.155 90 T HA 0.052 4.396 4.350 -0.010 0.000 0.264 90 T C 1.497 176.018 174.700 -0.299 0.000 1.160 90 T CA 1.263 63.119 62.100 -0.407 0.000 1.075 90 T CB -0.957 67.892 68.868 -0.031 0.000 0.921 90 T HN 0.482 nan 8.240 nan 0.000 0.533 91 T N 0.896 115.170 114.554 -0.468 0.000 2.985 91 T HA 0.067 4.412 4.350 -0.010 0.000 0.266 91 T C 1.013 175.395 174.700 -0.529 0.000 1.076 91 T CA 0.947 62.714 62.100 -0.555 0.000 1.135 91 T CB -0.306 68.041 68.868 -0.868 0.000 0.890 91 T HN 0.644 nan 8.240 nan 0.000 0.480 92 Y N -0.848 119.302 120.300 -0.250 0.000 2.343 92 Y HA 0.160 4.704 4.550 -0.011 0.000 0.294 92 Y C 2.200 178.342 175.900 0.402 0.000 1.122 92 Y CA -0.163 57.948 58.100 0.019 0.000 1.173 92 Y CB -0.558 37.830 38.460 -0.121 0.000 1.077 92 Y HN 0.089 nan 8.280 nan 0.000 0.542 93 Y N 0.106 120.615 120.300 0.348 0.000 2.139 93 Y HA -0.167 4.377 4.550 -0.011 0.000 0.282 93 Y C -0.567 175.397 175.900 0.106 0.000 1.179 93 Y CA 0.382 58.616 58.100 0.223 0.000 1.161 93 Y CB -2.427 36.112 38.460 0.132 0.000 0.970 93 Y HN 0.162 nan 8.280 nan 0.000 0.511 94 P HA -0.158 nan 4.420 nan 0.000 0.216 94 P C 1.706 179.172 177.300 0.276 0.000 1.150 94 P CA 1.675 64.925 63.100 0.250 0.000 0.837 94 P CB -0.202 31.579 31.700 0.134 0.000 0.786 95 L N -1.156 120.208 121.223 0.234 0.000 2.109 95 L HA -0.131 4.203 4.340 -0.010 0.000 0.207 95 L C 2.731 179.691 176.870 0.150 0.000 1.086 95 L CA 1.258 56.233 54.840 0.224 0.000 0.760 95 L CB -1.254 40.943 42.059 0.230 0.000 0.910 95 L HN -0.013 nan 8.230 nan 0.000 0.437 96 Q N 1.005 120.814 119.800 0.014 0.000 2.046 96 Q HA -0.211 4.123 4.340 -0.010 0.000 0.200 96 Q C 2.105 177.990 176.000 -0.192 0.000 0.975 96 Q CA 1.734 57.332 55.803 -0.342 0.000 0.836 96 Q CB -0.076 27.966 28.738 -1.161 0.000 0.896 96 Q HN 0.598 nan 8.270 nan 0.000 0.428 97 Q N -1.119 118.620 119.800 -0.101 0.000 2.364 97 Q HA -0.135 4.199 4.340 -0.010 0.000 0.209 97 Q C 1.020 176.831 176.000 -0.315 0.000 0.977 97 Q CA 1.109 56.815 55.803 -0.161 0.000 0.885 97 Q CB -0.011 28.675 28.738 -0.086 0.000 0.941 97 Q HN 0.396 nan 8.270 nan 0.000 0.464 98 Y N -0.808 119.444 120.300 -0.081 0.000 2.457 98 Y HA 0.234 4.778 4.550 -0.011 0.000 0.263 98 Y C 1.310 177.148 175.900 -0.103 0.000 1.164 98 Y CA 0.368 58.370 58.100 -0.163 0.000 1.274 98 Y CB 1.019 39.401 38.460 -0.129 0.000 1.097 98 Y HN 0.148 nan 8.280 nan 0.000 0.523 99 G N 0.923 109.735 108.800 0.020 0.000 2.160 99 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.244 99 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.244 99 G C -0.226 174.758 174.900 0.140 0.000 1.022 99 G CA -0.030 45.098 45.100 0.047 0.000 0.741 99 G HN 0.232 nan 8.290 nan 0.000 0.508 100 L N -0.722 120.608 121.223 0.179 0.000 2.360 100 L HA 0.673 5.007 4.340 -0.010 0.000 0.271 100 L C 0.954 177.919 176.870 0.158 0.000 1.057 100 L CA -1.181 53.766 54.840 0.179 0.000 0.803 100 L CB 1.270 43.446 42.059 0.194 0.000 1.207 100 L HN 0.256 nan 8.230 nan 0.000 0.445 101 R N 1.215 121.796 120.500 0.135 0.000 2.297 101 R HA 0.571 4.905 4.340 -0.010 0.000 0.308 101 R C -1.509 174.867 176.300 0.126 0.000 1.029 101 R CA -0.411 55.776 56.100 0.145 0.000 0.929 101 R CB 1.197 31.562 30.300 0.108 0.000 1.046 101 R HN 0.417 nan 8.270 nan 0.000 0.461 102 V N 5.049 125.058 119.914 0.159 0.000 2.448 102 V HA 0.333 4.447 4.120 -0.010 0.000 0.295 102 V C -0.468 175.651 176.094 0.042 0.000 1.025 102 V CA -0.751 61.572 62.300 0.039 0.000 0.859 102 V CB 1.473 33.281 31.823 -0.026 0.000 0.988 102 V HN 0.752 nan 8.190 nan 0.000 0.431 103 K N 4.821 125.211 120.400 -0.018 0.000 2.367 103 K HA 0.516 4.830 4.320 -0.010 0.000 0.263 103 K C -1.101 175.512 176.600 0.022 0.000 1.000 103 K CA -0.485 55.853 56.287 0.085 0.000 0.891 103 K CB 0.656 33.212 32.500 0.093 0.000 1.117 103 K HN 0.426 nan 8.250 nan 0.000 0.443 104 F N 2.809 122.855 119.950 0.159 0.000 2.471 104 F HA 0.199 4.720 4.527 -0.011 0.000 0.353 104 F C 0.250 176.123 175.800 0.123 0.000 1.113 104 F CA -0.188 57.885 58.000 0.121 0.000 1.262 104 F CB 1.183 40.233 39.000 0.083 0.000 1.146 104 F HN 0.108 nan 8.300 nan 0.000 0.578 105 V N 2.560 122.638 119.914 0.273 0.000 2.656 105 V HA 0.204 4.318 4.120 -0.010 0.000 0.307 105 V C -0.354 175.840 176.094 0.168 0.000 1.051 105 V CA -1.070 61.343 62.300 0.188 0.000 0.893 105 V CB 1.871 33.739 31.823 0.076 0.000 0.999 105 V HN 0.591 nan 8.190 nan 0.000 0.426 106 D N 2.707 123.194 120.400 0.145 0.000 2.368 106 D HA 0.212 4.846 4.640 -0.010 0.000 0.240 106 D C 0.278 176.623 176.300 0.075 0.000 1.169 106 D CA -0.087 53.977 54.000 0.107 0.000 0.906 106 D CB 1.032 41.887 40.800 0.092 0.000 1.187 106 D HN 0.549 nan 8.370 nan 0.000 0.435 107 I N -0.865 119.744 120.570 0.065 0.000 3.468 107 I HA 0.372 4.536 4.170 -0.010 0.000 0.299 107 I C 0.006 176.140 176.117 0.029 0.000 1.141 107 I CA -0.575 60.750 61.300 0.040 0.000 0.950 107 I CB 1.262 39.292 38.000 0.049 0.000 1.522 107 I HN 0.226 nan 8.210 nan 0.000 0.699 108 D N 1.595 122.003 120.400 0.012 0.000 2.217 108 D HA 0.169 4.803 4.640 -0.010 0.000 0.243 108 D C 0.462 176.777 176.300 0.024 0.000 1.054 108 D CA -0.537 53.468 54.000 0.008 0.000 0.838 108 D CB 1.867 42.659 40.800 -0.013 0.000 1.162 108 D HN 0.526 nan 8.370 nan 0.000 0.472 109 I N 3.801 124.387 120.570 0.026 0.000 2.756 109 I HA -0.145 4.019 4.170 -0.010 0.000 0.262 109 I C 1.520 177.672 176.117 0.058 0.000 1.225 109 I CA 0.684 62.011 61.300 0.044 0.000 1.472 109 I CB -0.579 37.427 38.000 0.009 0.000 1.094 109 I HN 0.379 nan 8.210 nan 0.000 0.454 110 N N -0.525 118.202 118.700 0.044 0.000 2.258 110 N HA -0.053 4.682 4.740 -0.010 0.000 0.183 110 N C 1.918 177.467 175.510 0.065 0.000 1.029 110 N CA 1.958 55.044 53.050 0.060 0.000 0.857 110 N CB -0.348 38.168 38.487 0.048 0.000 1.008 110 N HN 0.453 nan 8.380 nan 0.000 0.433 111 T N -1.183 113.391 114.554 0.033 0.000 3.014 111 T HA 0.149 4.493 4.350 -0.010 0.000 0.263 111 T C 1.202 175.908 174.700 0.011 0.000 1.078 111 T CA 0.369 62.476 62.100 0.011 0.000 1.135 111 T CB 0.121 68.969 68.868 -0.034 0.000 0.895 111 T HN 0.230 nan 8.240 nan 0.000 0.480 112 L N -0.612 120.625 121.223 0.024 0.000 5.081 112 L HA -0.156 4.178 4.340 -0.010 0.000 0.423 112 L C -0.358 176.514 176.870 0.002 0.000 1.019 112 L CA 0.372 55.233 54.840 0.034 0.000 1.223 112 L CB -2.103 39.991 42.059 0.058 0.000 1.940 112 L HN 0.432 nan 8.230 nan 0.000 0.675 113 N N 0.368 119.046 118.700 -0.036 0.000 2.476 113 N HA 0.442 5.176 4.740 -0.010 0.000 0.276 113 N C 0.128 175.600 175.510 -0.063 0.000 1.204 113 N CA -0.593 52.412 53.050 -0.074 0.000 0.974 113 N CB 1.606 40.006 38.487 -0.144 0.000 1.204 113 N HN 0.125 nan 8.380 nan 0.000 0.543 114 I N 0.779 121.303 120.570 -0.076 0.000 2.996 114 I HA -0.231 3.933 4.170 -0.010 0.000 0.311 114 I C 0.300 176.377 176.117 -0.066 0.000 1.219 114 I CA 0.433 61.700 61.300 -0.056 0.000 1.452 114 I CB 0.227 38.180 38.000 -0.078 0.000 1.319 114 I HN 0.462 nan 8.210 nan 0.000 0.564 115 D N 7.223 127.605 120.400 -0.030 0.000 2.343 115 D HA 0.061 4.695 4.640 -0.010 0.000 0.255 115 D C 1.151 177.421 176.300 -0.050 0.000 1.187 115 D CA -0.294 53.688 54.000 -0.030 0.000 0.875 115 D CB 0.783 41.585 40.800 0.003 0.000 1.136 115 D HN 0.310 nan 8.370 nan 0.000 0.469 116 I N 3.405 123.933 120.570 -0.070 0.000 2.163 116 I HA -0.191 3.973 4.170 -0.010 0.000 0.243 116 I C 2.001 178.084 176.117 -0.057 0.000 1.085 116 I CA 1.154 62.406 61.300 -0.080 0.000 1.347 116 I CB -0.897 37.052 38.000 -0.085 0.000 1.044 116 I HN 0.579 nan 8.210 nan 0.000 0.408 117 E N 0.855 121.035 120.200 -0.033 0.000 2.160 117 E HA -0.134 4.210 4.350 -0.010 0.000 0.195 117 E C 2.310 178.903 176.600 -0.011 0.000 0.991 117 E CA 1.256 57.647 56.400 -0.016 0.000 0.810 117 E CB -0.271 29.429 29.700 0.001 0.000 0.742 117 E HN 0.463 nan 8.360 nan 0.000 0.466 118 S N 0.824 116.519 115.700 -0.008 0.000 2.436 118 S HA -0.061 4.403 4.470 -0.010 0.000 0.228 118 S C 1.930 176.421 174.600 -0.181 0.000 1.014 118 S CA 0.343 58.538 58.200 -0.009 0.000 0.950 118 S CB -0.081 63.174 63.200 0.092 0.000 0.784 118 S HN 0.127 nan 8.310 nan 0.000 0.504 119 L N 2.099 123.241 121.223 -0.134 0.000 2.056 119 L HA 0.073 4.407 4.340 -0.010 0.000 0.207 119 L C 2.026 178.806 176.870 -0.150 0.000 1.078 119 L CA 1.730 56.475 54.840 -0.158 0.000 0.749 119 L CB -0.476 41.513 42.059 -0.116 0.000 0.901 119 L HN 0.051 nan 8.230 nan 0.000 0.433 120 K N -0.419 119.920 120.400 -0.103 0.000 2.089 120 K HA -0.205 4.109 4.320 -0.010 0.000 0.210 120 K C 1.880 178.434 176.600 -0.077 0.000 1.048 120 K CA 1.969 58.213 56.287 -0.072 0.000 0.926 120 K CB -0.105 32.370 32.500 -0.043 0.000 0.714 120 K HN 0.520 nan 8.250 nan 0.000 0.448 121 E N -0.227 119.911 120.200 -0.104 0.000 2.140 121 E HA -0.053 4.291 4.350 -0.010 0.000 0.191 121 E C 2.051 178.540 176.600 -0.185 0.000 0.973 121 E CA 0.761 57.115 56.400 -0.077 0.000 0.829 121 E CB -0.088 29.652 29.700 0.067 0.000 0.781 121 E HN 0.269 nan 8.360 nan 0.000 0.466 122 A N 2.160 124.682 122.820 -0.497 0.000 1.933 122 A HA -0.049 4.265 4.320 -0.010 0.000 0.218 122 A C 1.582 179.065 177.584 -0.169 0.000 1.175 122 A CA 0.503 52.228 52.037 -0.520 0.000 0.628 122 A CB -0.557 18.051 19.000 -0.653 0.000 0.814 122 A HN 0.075 nan 8.150 nan 0.000 0.444 123 V N 2.077 121.909 119.914 -0.135 0.000 2.458 123 V HA 0.303 4.418 4.120 -0.010 0.000 0.287 123 V C 0.847 176.918 176.094 -0.038 0.000 1.009 123 V CA 0.673 62.930 62.300 -0.071 0.000 1.091 123 V CB -0.389 31.395 31.823 -0.065 0.000 0.960 123 V HN 0.697 nan 8.190 nan 0.000 0.476 124 T N 0.131 114.674 114.554 -0.020 0.000 2.724 124 T HA 0.376 4.720 4.350 -0.010 0.000 0.274 124 T C 0.570 175.268 174.700 -0.004 0.000 0.984 124 T CA -0.576 61.522 62.100 -0.004 0.000 1.024 124 T CB 1.542 70.416 68.868 0.011 0.000 1.320 124 T HN 0.351 nan 8.240 nan 0.000 0.555 125 D N 0.374 120.775 120.400 0.002 0.000 2.218 125 D HA 0.036 4.670 4.640 -0.010 0.000 0.204 125 D C 1.969 178.270 176.300 0.000 0.000 0.976 125 D CA 1.100 55.101 54.000 0.001 0.000 0.853 125 D CB -0.184 40.619 40.800 0.004 0.000 0.939 125 D HN 0.429 nan 8.370 nan 0.000 0.481 126 S N -0.868 114.834 115.700 0.004 0.000 2.501 126 S HA 0.022 4.486 4.470 -0.010 0.000 0.220 126 S C 0.464 175.064 174.600 -0.000 0.000 0.997 126 S CA 0.092 58.295 58.200 0.004 0.000 0.919 126 S CB 0.136 63.344 63.200 0.012 0.000 0.778 126 S HN 0.168 nan 8.310 nan 0.000 0.523 127 T N 3.176 117.728 114.554 -0.004 0.000 2.793 127 T HA 0.073 4.417 4.350 -0.010 0.000 0.289 127 T C 0.950 175.639 174.700 -0.019 0.000 0.956 127 T CA 0.214 62.307 62.100 -0.012 0.000 1.177 127 T CB 0.521 69.378 68.868 -0.019 0.000 0.897 127 T HN 0.073 nan 8.240 nan 0.000 0.533 128 K N 1.454 121.839 120.400 -0.024 0.000 2.276 128 K HA 0.392 4.706 4.320 -0.010 0.000 0.198 128 K C 0.752 177.326 176.600 -0.044 0.000 1.052 128 K CA 0.278 56.543 56.287 -0.037 0.000 0.984 128 K CB 0.598 33.068 32.500 -0.049 0.000 0.836 128 K HN 0.666 nan 8.250 nan 0.000 0.490 129 A N 0.724 123.518 122.820 -0.042 0.000 2.572 129 A HA 0.741 5.056 4.320 -0.010 0.000 0.295 129 A C -1.339 176.220 177.584 -0.043 0.000 1.072 129 A CA -0.651 51.358 52.037 -0.046 0.000 0.691 129 A CB 1.334 20.299 19.000 -0.058 0.000 1.291 129 A HN 0.070 nan 8.150 nan 0.000 0.404 130 I N 1.528 122.074 120.570 -0.041 0.000 2.478 130 I HA 0.318 4.482 4.170 -0.010 0.000 0.287 130 I C -1.263 174.825 176.117 -0.048 0.000 1.042 130 I CA -0.609 60.663 61.300 -0.047 0.000 1.067 130 I CB 1.923 39.895 38.000 -0.047 0.000 1.233 130 I HN 0.498 nan 8.210 nan 0.000 0.431 131 L N 7.803 128.987 121.223 -0.066 0.000 2.264 131 L HA 0.515 4.849 4.340 -0.010 0.000 0.287 131 L C 0.235 177.048 176.870 -0.094 0.000 1.039 131 L CA 0.145 54.937 54.840 -0.080 0.000 0.829 131 L CB 0.862 42.859 42.059 -0.103 0.000 1.211 131 L HN 0.665 nan 8.230 nan 0.000 0.427 132 T N 1.804 116.312 114.554 -0.078 0.000 2.934 132 T HA 0.786 5.130 4.350 -0.010 0.000 0.283 132 T C -0.321 174.314 174.700 -0.108 0.000 1.005 132 T CA -0.824 61.216 62.100 -0.100 0.000 1.041 132 T CB 1.870 70.679 68.868 -0.097 0.000 1.042 132 T HN 0.275 nan 8.240 nan 0.000 0.505 133 V N 2.246 122.083 119.914 -0.127 0.000 2.569 133 V HA 0.342 4.456 4.120 -0.010 0.000 0.301 133 V C -0.681 175.336 176.094 -0.129 0.000 1.044 133 V CA -1.178 61.039 62.300 -0.138 0.000 0.874 133 V CB 1.784 33.517 31.823 -0.149 0.000 1.002 133 V HN 0.872 nan 8.190 nan 0.000 0.424 134 N N 4.259 122.886 118.700 -0.122 0.000 2.399 134 N HA 0.241 4.975 4.740 -0.010 0.000 0.259 134 N C -0.559 174.883 175.510 -0.113 0.000 1.160 134 N CA -0.235 52.748 53.050 -0.111 0.000 0.946 134 N CB 1.465 39.910 38.487 -0.071 0.000 1.156 134 N HN 0.486 nan 8.380 nan 0.000 0.489 135 L N 4.101 125.269 121.223 -0.093 0.000 2.313 135 L HA 0.187 4.521 4.340 -0.010 0.000 0.282 135 L C 1.037 177.905 176.870 -0.003 0.000 1.092 135 L CA 0.210 55.019 54.840 -0.051 0.000 0.831 135 L CB 0.120 42.165 42.059 -0.023 0.000 1.159 135 L HN 0.542 nan 8.230 nan 0.000 0.442 136 L N 4.919 126.180 121.223 0.064 0.000 4.351 136 L HA -0.277 4.057 4.340 -0.010 0.000 0.410 136 L C 1.041 178.044 176.870 0.222 0.000 1.150 136 L CA 0.473 55.473 54.840 0.266 0.000 0.961 136 L CB -2.294 39.912 42.059 0.244 0.000 2.130 136 L HN 1.040 nan 8.230 nan 0.000 0.787 137 G N -1.164 107.690 108.800 0.090 0.000 2.195 137 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.224 137 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.224 137 G C -0.004 174.804 174.900 -0.153 0.000 0.990 137 G CA 0.250 45.365 45.100 0.026 0.000 0.639 137 G HN 0.390 nan 8.290 nan 0.000 0.514 138 N N 2.363 120.964 118.700 -0.166 0.000 2.422 138 N HA 0.537 5.271 4.740 -0.010 0.000 0.264 138 N C -2.127 173.316 175.510 -0.112 0.000 1.063 138 N CA -1.688 51.250 53.050 -0.188 0.000 0.959 138 N CB 1.869 40.246 38.487 -0.184 0.000 1.087 138 N HN 0.190 nan 8.380 nan 0.000 0.483 139 P HA 0.123 nan 4.420 nan 0.000 0.276 139 P C -0.617 176.540 177.300 -0.238 0.000 1.244 139 P CA -0.318 62.768 63.100 -0.023 0.000 0.801 139 P CB 1.011 32.811 31.700 0.166 0.000 1.006 140 N N 1.343 119.725 118.700 -0.531 0.000 2.483 140 N HA 0.049 4.783 4.740 -0.010 0.000 0.269 140 N C 0.345 175.066 175.510 -1.314 0.000 1.209 140 N CA -0.239 52.257 53.050 -0.923 0.000 0.969 140 N CB 0.417 38.161 38.487 -1.237 0.000 1.173 140 N HN 0.428 nan 8.380 nan 0.000 0.475 141 N N 1.877 119.957 118.700 -1.033 0.000 2.448 141 N HA 0.021 4.755 4.740 -0.010 0.000 0.250 141 N C 0.219 175.076 175.510 -1.088 0.000 1.136 141 N CA 0.045 52.422 53.050 -1.123 0.000 0.953 141 N CB -0.038 38.159 38.487 -0.484 0.000 1.251 141 N HN 0.386 nan 8.380 nan 0.000 0.502 142 F N 1.435 120.698 119.950 -1.146 0.000 2.259 142 F HA -0.041 4.480 4.527 -0.010 0.000 0.298 142 F C 2.046 177.703 175.800 -0.238 0.000 1.088 142 F CA 0.329 57.965 58.000 -0.606 0.000 1.358 142 F CB 0.059 38.611 39.000 -0.748 0.000 1.040 142 F HN 0.357 nan 8.300 nan 0.000 0.505 143 D N 0.546 120.983 120.400 0.062 0.000 2.133 143 D HA -0.180 4.454 4.640 -0.010 0.000 0.192 143 D C 2.001 178.326 176.300 0.041 0.000 1.001 143 D CA 1.478 55.573 54.000 0.158 0.000 0.844 143 D CB -0.235 40.726 40.800 0.268 0.000 0.944 143 D HN 0.341 nan 8.370 nan 0.000 0.447 144 E N -0.043 120.130 120.200 -0.045 0.000 2.358 144 E HA -0.006 4.338 4.350 -0.010 0.000 0.195 144 E C 2.350 178.902 176.600 -0.081 0.000 1.010 144 E CA 0.081 56.447 56.400 -0.057 0.000 0.856 144 E CB 0.314 29.967 29.700 -0.079 0.000 0.795 144 E HN 0.450 nan 8.360 nan 0.000 0.504 145 I N 1.190 121.686 120.570 -0.124 0.000 2.584 145 I HA -0.139 4.025 4.170 -0.010 0.000 0.255 145 I C 1.664 177.762 176.117 -0.031 0.000 1.145 145 I CA 0.474 61.708 61.300 -0.109 0.000 1.462 145 I CB -0.190 37.702 38.000 -0.180 0.000 1.102 145 I HN -0.026 nan 8.210 nan 0.000 0.433 146 N N 1.263 119.971 118.700 0.013 0.000 2.270 146 N HA -0.135 4.599 4.740 -0.010 0.000 0.181 146 N C 1.740 177.268 175.510 0.029 0.000 1.016 146 N CA 0.993 54.072 53.050 0.048 0.000 0.870 146 N CB -0.111 38.435 38.487 0.097 0.000 0.979 146 N HN 0.185 nan 8.380 nan 0.000 0.431 147 K N 1.088 121.500 120.400 0.020 0.000 1.991 147 K HA 0.065 4.379 4.320 -0.010 0.000 0.212 147 K C 1.897 178.498 176.600 0.001 0.000 1.049 147 K CA 0.906 57.201 56.287 0.014 0.000 0.932 147 K CB -0.278 32.228 32.500 0.009 0.000 0.717 147 K HN 0.076 nan 8.250 nan 0.000 0.441 148 I N 0.304 120.865 120.570 -0.015 0.000 2.208 148 I HA -0.286 3.878 4.170 -0.010 0.000 0.245 148 I C 2.047 178.153 176.117 -0.018 0.000 1.097 148 I CA 1.242 62.528 61.300 -0.024 0.000 1.363 148 I CB -0.234 37.740 38.000 -0.043 0.000 1.051 148 I HN 0.166 nan 8.210 nan 0.000 0.413 149 I N 0.110 120.673 120.570 -0.012 0.000 2.493 149 I HA -0.103 4.061 4.170 -0.010 0.000 0.254 149 I C 1.706 177.823 176.117 -0.000 0.000 1.160 149 I CA 0.936 62.231 61.300 -0.007 0.000 1.445 149 I CB -0.682 37.319 38.000 0.001 0.000 1.086 149 I HN 0.480 nan 8.210 nan 0.000 0.433 150 G N 0.552 109.355 108.800 0.005 0.000 2.574 150 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.286 150 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.286 150 G C 0.765 175.672 174.900 0.012 0.000 1.212 150 G CA -0.041 45.064 45.100 0.009 0.000 0.979 150 G HN 0.488 nan 8.290 nan 0.000 0.557 151 G N 0.182 108.988 108.800 0.009 0.000 3.605 151 G HA2 0.481 4.435 3.960 -0.010 0.000 0.277 151 G HA3 0.481 4.435 3.960 -0.010 0.000 0.277 151 G C 0.683 175.586 174.900 0.006 0.000 1.093 151 G CA 0.397 45.503 45.100 0.010 0.000 0.821 151 G HN 0.666 nan 8.290 nan 0.000 0.532 152 R N 0.450 120.952 120.500 0.003 0.000 2.594 152 R HA 0.158 4.492 4.340 -0.010 0.000 0.272 152 R C -0.597 175.701 176.300 -0.003 0.000 1.074 152 R CA -0.517 55.583 56.100 -0.001 0.000 1.105 152 R CB 0.832 31.129 30.300 -0.004 0.000 1.008 152 R HN 0.011 nan 8.270 nan 0.000 0.472 153 D N 3.249 123.645 120.400 -0.006 0.000 2.489 153 D HA 0.076 4.710 4.640 -0.010 0.000 0.237 153 D C -0.698 175.593 176.300 -0.016 0.000 1.212 153 D CA 0.265 54.258 54.000 -0.011 0.000 1.058 153 D CB -0.107 40.685 40.800 -0.013 0.000 1.098 153 D HN 0.288 nan 8.370 nan 0.000 0.509 154 I N 3.972 124.534 120.570 -0.015 0.000 2.478 154 I HA 0.271 4.435 4.170 -0.010 0.000 0.287 154 I C 0.022 176.128 176.117 -0.017 0.000 1.042 154 I CA -0.984 60.304 61.300 -0.019 0.000 1.067 154 I CB 1.755 39.745 38.000 -0.017 0.000 1.233 154 I HN 0.064 nan 8.210 nan 0.000 0.431 155 I N 6.012 126.565 120.570 -0.028 0.000 2.474 155 I HA 0.180 4.344 4.170 -0.010 0.000 0.287 155 I C -0.339 175.768 176.117 -0.017 0.000 1.048 155 I CA -0.380 60.905 61.300 -0.025 0.000 1.383 155 I CB 1.306 39.279 38.000 -0.044 0.000 1.412 155 I HN 0.341 nan 8.210 nan 0.000 0.531 156 L N 8.002 129.226 121.223 0.001 0.000 2.313 156 L HA 0.613 4.947 4.340 -0.010 0.000 0.283 156 L C -1.012 175.868 176.870 0.017 0.000 1.013 156 L CA -0.009 54.843 54.840 0.019 0.000 0.816 156 L CB 0.916 43.012 42.059 0.061 0.000 1.236 156 L HN 0.452 nan 8.230 nan 0.000 0.419 157 L N 3.784 125.010 121.223 0.004 0.000 2.301 157 L HA 0.652 4.986 4.340 -0.010 0.000 0.264 157 L C -0.570 176.298 176.870 -0.003 0.000 1.016 157 L CA -0.771 54.064 54.840 -0.010 0.000 0.821 157 L CB 2.192 44.227 42.059 -0.041 0.000 1.346 157 L HN 0.553 nan 8.230 nan 0.000 0.429 158 E N 0.553 120.737 120.200 -0.026 0.000 2.275 158 E HA 0.175 4.519 4.350 -0.010 0.000 0.270 158 E C -1.756 174.766 176.600 -0.131 0.000 0.882 158 E CA -0.598 55.773 56.400 -0.047 0.000 0.758 158 E CB 2.275 31.963 29.700 -0.020 0.000 1.195 158 E HN 0.378 nan 8.360 nan 0.000 0.419 159 D N 2.976 123.277 120.400 -0.165 0.000 2.454 159 D HA 0.118 4.752 4.640 -0.010 0.000 0.225 159 D C -0.445 175.688 176.300 -0.279 0.000 1.081 159 D CA -0.317 53.553 54.000 -0.218 0.000 0.864 159 D CB 0.604 41.275 40.800 -0.215 0.000 1.040 159 D HN 0.291 nan 8.370 nan 0.000 0.517 160 N N 2.656 121.098 118.700 -0.430 0.000 2.320 160 N HA 0.054 4.788 4.740 -0.010 0.000 0.237 160 N C 0.852 176.023 175.510 -0.566 0.000 1.129 160 N CA -0.266 52.432 53.050 -0.585 0.000 0.854 160 N CB -0.271 37.604 38.487 -1.021 0.000 1.083 160 N HN 0.341 nan 8.380 nan 0.000 0.504 161 C N -0.433 118.637 119.300 -0.383 0.000 2.419 161 C HA 0.026 4.480 4.460 -0.010 0.000 0.283 161 C C 1.791 176.575 174.990 -0.342 0.000 1.373 161 C CA 0.611 59.452 59.018 -0.295 0.000 1.781 161 C CB -0.616 26.975 27.740 -0.248 0.000 1.886 161 C HN 0.556 nan 8.230 nan 0.000 0.520 162 E N -0.398 119.551 120.200 -0.419 0.000 2.526 162 E HA 0.069 4.414 4.350 -0.010 0.000 0.208 162 E C 0.540 176.973 176.600 -0.277 0.000 0.997 162 E CA 0.013 56.015 56.400 -0.663 0.000 0.961 162 E CB 0.375 29.704 29.700 -0.618 0.000 1.030 162 E HN 0.439 nan 8.360 nan 0.000 0.483 163 S N 0.898 116.448 115.700 -0.249 0.000 2.794 163 S HA 0.205 4.669 4.470 -0.010 0.000 0.244 163 S C -0.173 174.249 174.600 -0.296 0.000 1.045 163 S CA -0.430 57.640 58.200 -0.217 0.000 1.114 163 S CB 0.275 63.391 63.200 -0.140 0.000 1.085 163 S HN 0.224 nan 8.310 nan 0.000 0.488 164 M N 1.921 121.265 119.600 -0.426 0.000 2.219 164 M HA 0.445 4.919 4.480 -0.010 0.000 0.353 164 M C 1.081 177.293 176.300 -0.147 0.000 1.304 164 M CA 1.599 56.806 55.300 -0.155 0.000 1.115 164 M CB -0.005 32.627 32.600 0.052 0.000 1.664 164 M HN 0.557 nan 8.290 nan 0.000 0.459 165 G N 2.852 111.800 108.800 0.246 0.000 2.195 165 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.246 165 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.246 165 G C 0.103 175.115 174.900 0.186 0.000 0.984 165 G CA 0.091 45.375 45.100 0.307 0.000 0.633 165 G HN 1.190 nan 8.290 nan 0.000 0.525 166 A N -0.015 122.875 122.820 0.116 0.000 2.313 166 A HA 0.856 5.170 4.320 -0.010 0.000 0.261 166 A C 0.716 178.411 177.584 0.184 0.000 1.090 166 A CA 1.176 53.283 52.037 0.117 0.000 0.807 166 A CB 0.550 19.582 19.000 0.053 0.000 1.055 166 A HN 1.832 nan 8.150 nan 0.000 0.492 167 T N -2.087 112.584 114.554 0.194 0.000 2.903 167 T HA 0.636 4.981 4.350 -0.010 0.000 0.299 167 T C -1.045 173.847 174.700 0.319 0.000 1.093 167 T CA -0.364 61.883 62.100 0.245 0.000 1.002 167 T CB 1.273 70.236 68.868 0.158 0.000 1.127 167 T HN 0.987 nan 8.240 nan 0.000 0.488 168 F N 2.183 122.306 119.950 0.290 0.000 2.557 168 F HA 0.572 5.092 4.527 -0.010 0.000 0.316 168 F C 0.350 176.337 175.800 0.312 0.000 1.141 168 F CA -0.527 57.626 58.000 0.254 0.000 0.922 168 F CB 1.506 40.612 39.000 0.176 0.000 1.194 168 F HN 0.782 nan 8.300 nan 0.000 0.443 169 N N 4.100 122.438 118.700 -0.602 0.000 2.741 169 N HA -0.307 4.427 4.740 -0.010 0.000 0.251 169 N C 0.352 175.827 175.510 -0.057 0.000 1.112 169 N CA 1.443 54.293 53.050 -0.333 0.000 0.750 169 N CB -1.165 37.224 38.487 -0.164 0.000 1.119 169 N HN 0.900 nan 8.380 nan 0.000 0.561 170 N N -2.657 116.034 118.700 -0.016 0.000 2.980 170 N HA -0.227 4.507 4.740 -0.010 0.000 0.219 170 N C -0.243 175.278 175.510 0.019 0.000 0.883 170 N CA 1.457 54.511 53.050 0.006 0.000 1.018 170 N CB -0.466 38.008 38.487 -0.022 0.000 1.041 170 N HN 0.514 nan 8.380 nan 0.000 0.592 171 K N 1.141 121.577 120.400 0.060 0.000 2.118 171 K HA 0.324 4.638 4.320 -0.010 0.000 0.264 171 K C -0.313 176.284 176.600 -0.005 0.000 1.000 171 K CA -0.255 55.985 56.287 -0.079 0.000 0.929 171 K CB 1.163 33.459 32.500 -0.339 0.000 1.021 171 K HN 0.117 nan 8.250 nan 0.000 0.463 172 C N 2.842 122.071 119.300 -0.118 0.000 2.499 172 C HA 0.332 4.786 4.460 -0.010 0.000 0.386 172 C C 0.519 175.570 174.990 0.102 0.000 1.293 172 C CA -0.755 58.308 59.018 0.076 0.000 1.884 172 C CB -0.343 27.497 27.740 0.167 0.000 2.509 172 C HN 0.771 nan 8.230 nan 0.000 0.566 173 A N 3.370 126.378 122.820 0.314 0.000 2.540 173 A HA 0.475 4.789 4.320 -0.010 0.000 0.239 173 A C 1.345 178.995 177.584 0.111 0.000 1.061 173 A CA 0.826 53.048 52.037 0.310 0.000 0.758 173 A CB -0.314 18.805 19.000 0.199 0.000 0.991 173 A HN 2.055 nan 8.150 nan 0.000 0.502 174 G N 0.791 109.621 108.800 0.050 0.000 2.278 174 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.210 174 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.210 174 G C 0.908 175.835 174.900 0.046 0.000 1.000 174 G CA 0.943 46.028 45.100 -0.026 0.000 0.635 174 G HN 2.091 nan 8.290 nan 0.000 0.495 175 T N -1.893 112.624 114.554 -0.060 0.000 3.134 175 T HA 0.560 4.904 4.350 -0.010 0.000 0.260 175 T C 1.552 176.018 174.700 -0.390 0.000 1.027 175 T CA 0.668 62.650 62.100 -0.198 0.000 0.913 175 T CB -0.269 68.459 68.868 -0.233 0.000 1.046 175 T HN 0.159 nan 8.240 nan 0.000 0.553 176 F N 2.105 121.878 119.950 -0.296 0.000 2.374 176 F HA 0.447 4.968 4.527 -0.010 0.000 0.291 176 F C 2.011 177.702 175.800 -0.182 0.000 1.084 176 F CA -0.190 57.598 58.000 -0.353 0.000 1.413 176 F CB -0.586 37.880 39.000 -0.889 0.000 1.099 176 F HN 0.335 nan 8.300 nan 0.000 0.534 177 G N 0.016 108.839 108.800 0.038 0.000 2.616 177 G HA2 0.251 4.206 3.960 -0.010 0.000 0.268 177 G HA3 0.251 4.206 3.960 -0.010 0.000 0.268 177 G C 0.694 175.603 174.900 0.016 0.000 1.213 177 G CA -0.421 44.704 45.100 0.042 0.000 0.926 177 G HN 0.176 nan 8.290 nan 0.000 0.523 178 L N -0.702 120.530 121.223 0.014 0.000 2.131 178 L HA 0.265 4.599 4.340 -0.010 0.000 0.210 178 L C 1.094 177.975 176.870 0.018 0.000 1.092 178 L CA 1.526 56.372 54.840 0.010 0.000 0.759 178 L CB -0.295 41.765 42.059 0.002 0.000 0.903 178 L HN 0.509 nan 8.230 nan 0.000 0.435 179 M N -2.460 117.150 119.600 0.016 0.000 2.618 179 M HA 0.599 5.073 4.480 -0.010 0.000 0.281 179 M C -0.707 175.603 176.300 0.018 0.000 1.267 179 M CA -0.190 55.127 55.300 0.027 0.000 0.845 179 M CB 2.378 34.987 32.600 0.015 0.000 1.732 179 M HN -0.053 nan 8.290 nan 0.000 0.461 180 G N 0.242 109.067 108.800 0.041 0.000 2.706 180 G HA2 0.674 4.628 3.960 -0.010 0.000 0.297 180 G HA3 0.674 4.628 3.960 -0.010 0.000 0.297 180 G C -1.524 173.385 174.900 0.015 0.000 1.403 180 G CA -0.562 44.538 45.100 0.001 0.000 0.954 180 G HN 0.686 nan 8.290 nan 0.000 0.500 181 T N -1.106 113.349 114.554 -0.164 0.000 2.824 181 T HA 0.781 5.126 4.350 -0.010 0.000 0.282 181 T C -1.045 173.441 174.700 -0.356 0.000 0.993 181 T CA -0.678 61.349 62.100 -0.122 0.000 0.967 181 T CB 1.354 70.162 68.868 -0.100 0.000 0.960 181 T HN 0.222 nan 8.240 nan 0.000 0.441 182 F N 1.119 121.031 119.950 -0.063 0.000 2.561 182 F HA 0.745 5.265 4.527 -0.011 0.000 0.321 182 F C 0.615 176.406 175.800 -0.015 0.000 1.065 182 F CA -0.858 57.124 58.000 -0.030 0.000 0.934 182 F CB 2.536 41.590 39.000 0.089 0.000 1.215 182 F HN 0.711 nan 8.300 nan 0.000 0.471 183 S N 0.220 116.026 115.700 0.177 0.000 2.521 183 S HA 0.529 4.993 4.470 -0.010 0.000 0.295 183 S C -0.356 174.377 174.600 0.223 0.000 1.098 183 S CA -0.463 57.821 58.200 0.139 0.000 0.999 183 S CB 1.106 64.318 63.200 0.021 0.000 1.034 183 S HN 0.689 nan 8.310 nan 0.000 0.483 184 S N 4.319 120.154 115.700 0.226 0.000 2.592 184 S HA 0.368 4.832 4.470 -0.010 0.000 0.243 184 S C -0.324 174.394 174.600 0.197 0.000 1.160 184 S CA -0.644 57.694 58.200 0.230 0.000 1.145 184 S CB -0.524 62.824 63.200 0.247 0.000 0.909 184 S HN 0.603 nan 8.310 nan 0.000 0.487 185 F N 1.807 121.784 119.950 0.045 0.000 2.380 185 F HA 0.410 4.930 4.527 -0.011 0.000 0.325 185 F C 1.504 177.317 175.800 0.021 0.000 1.136 185 F CA -1.102 56.916 58.000 0.030 0.000 1.171 185 F CB 0.423 39.410 39.000 -0.021 0.000 1.230 185 F HN 0.252 nan 8.300 nan 0.000 0.554 186 Y N 3.285 122.784 120.300 -1.335 0.000 2.003 186 Y HA -0.398 4.154 4.550 0.003 0.000 0.261 186 Y C 1.235 176.795 175.900 -0.568 0.000 1.211 186 Y CA 2.358 59.856 58.100 -1.005 0.000 1.098 186 Y CB -0.711 37.050 38.460 -1.166 0.000 0.925 186 Y HN 0.767 nan 8.280 nan 0.000 0.498 190 I N 0.085 120.835 120.570 0.300 0.000 3.023 190 I HA 0.858 5.022 4.170 -0.010 0.000 0.312 190 I C -0.649 175.566 176.117 0.163 0.000 1.056 190 I CA -1.097 60.372 61.300 0.282 0.000 1.033 190 I CB 2.527 40.760 38.000 0.388 0.000 1.233 190 I HN 0.119 nan 8.210 nan 0.000 0.462 191 A N 1.614 124.539 122.820 0.174 0.000 2.414 191 A HA 0.622 4.936 4.320 -0.010 0.000 0.286 191 A C -0.124 177.619 177.584 0.266 0.000 1.073 191 A CA -0.196 51.904 52.037 0.105 0.000 0.727 191 A CB 0.984 19.896 19.000 -0.147 0.000 1.215 191 A HN 0.870 nan 8.150 nan 0.000 0.430 192 T N 0.081 114.743 114.554 0.179 0.000 3.293 192 T HA 0.479 4.823 4.350 -0.010 0.000 0.276 192 T C 0.947 175.753 174.700 0.178 0.000 1.003 192 T CA 0.564 62.761 62.100 0.160 0.000 0.916 192 T CB -0.843 68.028 68.868 0.005 0.000 1.134 192 T HN 0.908 nan 8.240 nan 0.000 0.530 193 M N -0.908 118.805 119.600 0.188 0.000 6.341 193 M HA -0.205 4.269 4.480 -0.010 0.000 0.152 193 M C -0.151 176.209 176.300 0.100 0.000 0.550 193 M CA 1.827 57.193 55.300 0.108 0.000 1.147 193 M CB -0.979 31.700 32.600 0.131 0.000 1.207 193 M HN 0.434 nan 8.290 nan 0.000 0.261 194 E N -0.407 119.881 120.200 0.146 0.000 2.446 194 E HA 0.687 5.031 4.350 -0.010 0.000 0.276 194 E C -0.489 176.199 176.600 0.147 0.000 0.969 194 E CA 0.241 56.769 56.400 0.214 0.000 0.800 194 E CB 2.657 32.472 29.700 0.192 0.000 1.341 194 E HN 0.621 nan 8.360 nan 0.000 0.460 195 G N -0.799 108.087 108.800 0.142 0.000 2.321 195 G HA2 0.415 4.369 3.960 -0.010 0.000 0.339 195 G HA3 0.415 4.369 3.960 -0.010 0.000 0.339 195 G C -0.926 174.036 174.900 0.103 0.000 1.518 195 G CA -0.320 44.838 45.100 0.097 0.000 0.994 195 G HN 0.721 nan 8.290 nan 0.000 0.668 196 G N -1.652 107.192 108.800 0.073 0.000 2.645 196 G HA2 0.777 4.731 3.960 -0.010 0.000 0.292 196 G HA3 0.777 4.731 3.960 -0.010 0.000 0.292 196 G C -1.197 173.704 174.900 0.003 0.000 1.415 196 G CA 0.260 45.399 45.100 0.064 0.000 0.785 196 G HN 1.587 nan 8.290 nan 0.000 0.483 197 C N -0.758 118.522 119.300 -0.033 0.000 3.241 197 C HA 0.752 5.206 4.460 -0.010 0.000 0.312 197 C C -0.642 174.337 174.990 -0.019 0.000 1.350 197 C CA -0.551 58.364 59.018 -0.171 0.000 1.415 197 C CB 1.354 28.651 27.740 -0.737 0.000 1.770 197 C HN 0.650 nan 8.230 nan 0.000 0.466 198 I N 2.227 122.785 120.570 -0.020 0.000 2.545 198 I HA 0.637 4.801 4.170 -0.010 0.000 0.292 198 I C -0.435 175.733 176.117 0.085 0.000 1.040 198 I CA -0.533 60.808 61.300 0.068 0.000 1.068 198 I CB 1.749 39.785 38.000 0.060 0.000 1.251 198 I HN 0.539 nan 8.210 nan 0.000 0.424 199 V N 1.707 121.709 119.914 0.146 0.000 2.864 199 V HA 0.928 5.042 4.120 -0.010 0.000 0.314 199 V C -0.497 175.663 176.094 0.111 0.000 1.073 199 V CA -0.270 62.108 62.300 0.131 0.000 0.956 199 V CB 1.860 33.788 31.823 0.175 0.000 1.023 199 V HN 0.880 nan 8.190 nan 0.000 0.435 200 T N 0.031 114.644 114.554 0.098 0.000 2.749 200 T HA 0.407 4.751 4.350 -0.010 0.000 0.310 200 T C -1.050 173.701 174.700 0.085 0.000 1.496 200 T CA -0.151 62.006 62.100 0.095 0.000 1.006 200 T CB 2.203 71.149 68.868 0.129 0.000 1.457 200 T HN 0.825 nan 8.240 nan 0.000 0.497 201 D N 0.810 121.244 120.400 0.057 0.000 2.433 201 D HA 0.177 4.811 4.640 -0.010 0.000 0.211 201 D C -0.323 176.062 176.300 0.141 0.000 1.114 201 D CA -0.031 53.963 54.000 -0.010 0.000 0.837 201 D CB 0.548 41.303 40.800 -0.074 0.000 0.984 201 D HN 0.524 nan 8.370 nan 0.000 0.505 202 D N 1.522 122.034 120.400 0.187 0.000 2.274 202 D HA 0.015 4.649 4.640 -0.010 0.000 0.239 202 D C 0.903 177.269 176.300 0.109 0.000 1.104 202 D CA -0.082 54.005 54.000 0.145 0.000 0.840 202 D CB 2.052 42.892 40.800 0.067 0.000 1.100 202 D HN -0.040 nan 8.370 nan 0.000 0.477 203 E N 3.006 123.223 120.200 0.028 0.000 2.047 203 E HA -0.196 4.148 4.350 -0.010 0.000 0.191 203 E C 1.552 177.882 176.600 -0.450 0.000 0.987 203 E CA 0.837 57.024 56.400 -0.356 0.000 0.799 203 E CB 0.185 29.759 29.700 -0.210 0.000 0.752 203 E HN 0.674 nan 8.360 nan 0.000 0.449 204 E N 0.555 120.637 120.200 -0.198 0.000 2.110 204 E HA -0.207 4.137 4.350 -0.010 0.000 0.193 204 E C 2.172 178.750 176.600 -0.037 0.000 0.988 204 E CA 1.048 57.389 56.400 -0.097 0.000 0.804 204 E CB -0.163 29.538 29.700 0.001 0.000 0.745 204 E HN 0.366 nan 8.360 nan 0.000 0.458 205 I N 0.510 121.072 120.570 -0.012 0.000 2.226 205 I HA -0.281 3.883 4.170 -0.010 0.000 0.245 205 I C 2.427 178.580 176.117 0.061 0.000 1.100 205 I CA 1.195 62.519 61.300 0.040 0.000 1.374 205 I CB -0.364 37.669 38.000 0.055 0.000 1.057 205 I HN 0.273 nan 8.210 nan 0.000 0.413 206 Y N 1.598 121.781 120.300 -0.196 0.000 2.030 206 Y HA -0.366 4.177 4.550 -0.011 0.000 0.274 206 Y C 2.609 178.456 175.900 -0.088 0.000 1.153 206 Y CA 1.955 59.903 58.100 -0.254 0.000 1.115 206 Y CB -1.144 36.865 38.460 -0.752 0.000 0.969 206 Y HN 0.275 nan 8.280 nan 0.000 0.488 207 H N -0.793 118.130 119.070 -0.246 0.000 2.319 207 H HA -0.205 4.345 4.556 -0.010 0.000 0.297 207 H C 2.418 177.650 175.328 -0.161 0.000 1.097 207 H CA 1.496 57.372 56.048 -0.288 0.000 1.285 207 H CB -0.292 29.381 29.762 -0.149 0.000 1.368 207 H HN 0.324 nan 8.280 nan 0.000 0.495 208 I N 0.698 121.312 120.570 0.073 0.000 2.264 208 I HA -0.299 3.865 4.170 -0.010 0.000 0.248 208 I C 2.089 178.241 176.117 0.059 0.000 1.111 208 I CA 1.101 62.449 61.300 0.080 0.000 1.382 208 I CB -0.186 37.899 38.000 0.141 0.000 1.060 208 I HN 0.217 nan 8.210 nan 0.000 0.418 209 L N -0.118 121.128 121.223 0.038 0.000 2.056 209 L HA -0.197 4.137 4.340 -0.010 0.000 0.207 209 L C 2.454 179.315 176.870 -0.015 0.000 1.078 209 L CA 1.154 56.017 54.840 0.037 0.000 0.749 209 L CB -0.560 41.536 42.059 0.061 0.000 0.901 209 L HN 0.241 nan 8.230 nan 0.000 0.433 210 L N -0.885 120.276 121.223 -0.103 0.000 2.127 210 L HA -0.282 4.052 4.340 -0.010 0.000 0.211 210 L C 2.789 179.637 176.870 -0.036 0.000 1.089 210 L CA 1.090 55.864 54.840 -0.110 0.000 0.757 210 L CB -0.709 41.205 42.059 -0.243 0.000 0.899 210 L HN 0.519 nan 8.230 nan 0.000 0.434 211 C N 0.793 120.078 119.300 -0.025 0.000 2.505 211 C HA -0.035 4.419 4.460 -0.010 0.000 0.279 211 C C 2.724 177.693 174.990 -0.035 0.000 1.316 211 C CA 0.257 59.275 59.018 0.001 0.000 1.720 211 C CB -0.557 27.183 27.740 0.001 0.000 2.050 211 C HN 0.567 nan 8.230 nan 0.000 0.493 212 I N 0.048 120.615 120.570 -0.006 0.000 2.676 212 I HA -0.016 4.148 4.170 -0.010 0.000 0.259 212 I C 2.565 178.698 176.117 0.026 0.000 1.194 212 I CA 1.464 62.780 61.300 0.028 0.000 1.473 212 I CB -0.808 37.287 38.000 0.157 0.000 1.096 212 I HN 0.297 nan 8.210 nan 0.000 0.443 213 R N 2.376 122.861 120.500 -0.025 0.000 2.120 213 R HA 0.044 4.378 4.340 -0.010 0.000 0.234 213 R C 0.797 176.961 176.300 -0.228 0.000 1.123 213 R CA 1.272 57.329 56.100 -0.071 0.000 0.975 213 R CB 0.012 30.281 30.300 -0.052 0.000 0.866 213 R HN 0.503 nan 8.270 nan 0.000 0.446 214 A N 0.555 123.160 122.820 -0.359 0.000 2.842 214 A HA 0.319 4.633 4.320 -0.010 0.000 0.339 214 A C -0.893 176.129 177.584 -0.937 0.000 1.177 214 A CA -0.638 50.945 52.037 -0.757 0.000 0.797 214 A CB 0.075 18.655 19.000 -0.700 0.000 1.094 214 A HN 0.614 nan 8.150 nan 0.000 0.474 215 H N 0.457 119.255 119.070 -0.454 0.000 3.010 215 H HA -0.245 4.305 4.556 -0.011 0.000 0.272 215 H C 1.356 176.645 175.328 -0.066 0.000 1.151 215 H CA 1.312 57.191 56.048 -0.282 0.000 1.159 215 H CB -1.665 27.920 29.762 -0.294 0.000 1.295 215 H HN 1.910 nan 8.280 nan 0.000 0.344 216 G N 0.015 108.771 108.800 -0.073 0.000 2.337 216 G HA2 -0.295 3.660 3.960 -0.010 0.000 0.290 216 G HA3 -0.295 3.660 3.960 -0.010 0.000 0.290 216 G C 0.445 175.480 174.900 0.225 0.000 1.003 216 G CA 1.200 46.316 45.100 0.027 0.000 0.825 216 G HN 0.750 nan 8.290 nan 0.000 0.509 217 W N -0.797 120.576 121.300 0.122 0.000 2.181 217 W HA 0.708 5.362 4.660 -0.010 0.000 0.415 217 W C 1.136 177.561 176.519 -0.156 0.000 1.689 217 W CA 0.009 57.278 57.345 -0.127 0.000 1.859 217 W CB -0.274 29.041 29.460 -0.242 0.000 1.425 217 W HN 0.453 nan 8.180 nan 0.000 0.713 218 T N -2.505 112.076 114.554 0.046 0.000 3.001 218 T HA 0.182 4.526 4.350 -0.010 0.000 0.251 218 T C 1.479 176.048 174.700 -0.219 0.000 1.040 218 T CA -0.041 62.010 62.100 -0.083 0.000 0.985 218 T CB -0.130 68.639 68.868 -0.165 0.000 1.011 218 T HN 0.464 nan 8.240 nan 0.000 0.509 219 R N 2.069 122.209 120.500 -0.600 0.000 2.140 219 R HA -0.136 4.198 4.340 -0.010 0.000 0.250 219 R C 1.368 177.522 176.300 -0.243 0.000 1.150 219 R CA 2.167 57.868 56.100 -0.666 0.000 0.966 219 R CB -0.639 28.775 30.300 -1.476 0.000 0.869 219 R HN 0.579 nan 8.270 nan 0.000 0.445 220 N N -0.151 118.563 118.700 0.024 0.000 2.383 220 N HA 0.027 4.761 4.740 -0.010 0.000 0.192 220 N C -0.645 174.825 175.510 -0.067 0.000 1.141 220 N CA -0.079 52.991 53.050 0.033 0.000 0.851 220 N CB 0.261 38.834 38.487 0.145 0.000 0.976 220 N HN -0.057 nan 8.380 nan 0.000 0.465 221 L N 1.544 122.700 121.223 -0.112 0.000 2.312 221 L HA 0.436 4.770 4.340 -0.010 0.000 0.281 221 L C -2.071 174.683 176.870 -0.194 0.000 1.070 221 L CA -2.707 52.017 54.840 -0.195 0.000 0.805 221 L CB 0.600 42.545 42.059 -0.189 0.000 1.174 221 L HN -0.076 nan 8.230 nan 0.000 0.434 222 P HA 0.100 nan 4.420 nan 0.000 0.272 222 P C 0.477 177.691 177.300 -0.145 0.000 1.240 222 P CA -0.396 62.611 63.100 -0.154 0.000 0.791 222 P CB 0.806 32.422 31.700 -0.140 0.000 0.978 223 K N 0.859 121.203 120.400 -0.093 0.000 2.000 223 K HA -0.181 4.133 4.320 -0.010 0.000 0.218 223 K C 0.742 177.295 176.600 -0.077 0.000 1.053 223 K CA 1.696 57.936 56.287 -0.078 0.000 0.946 223 K CB -0.262 32.207 32.500 -0.051 0.000 0.723 223 K HN 0.301 nan 8.250 nan 0.000 0.446 224 K N 1.534 121.900 120.400 -0.057 0.000 2.262 224 K HA 0.035 4.349 4.320 -0.010 0.000 0.282 224 K C -1.019 175.538 176.600 -0.071 0.000 1.066 224 K CA -0.321 55.943 56.287 -0.039 0.000 0.901 224 K CB 0.568 33.067 32.500 -0.002 0.000 1.089 224 K HN 0.270 nan 8.250 nan 0.000 0.476 225 N N 1.915 120.552 118.700 -0.105 0.000 2.405 225 N HA 0.278 5.012 4.740 -0.010 0.000 0.285 225 N C -0.156 175.363 175.510 0.015 0.000 1.262 225 N CA -0.917 51.999 53.050 -0.222 0.000 0.773 225 N CB 1.189 39.377 38.487 -0.498 0.000 1.490 225 N HN 0.075 nan 8.380 nan 0.000 0.486 226 K N -0.128 120.456 120.400 0.307 0.000 2.288 226 K HA 0.155 4.469 4.320 -0.010 0.000 0.201 226 K C 1.092 177.771 176.600 0.133 0.000 1.048 226 K CA 0.681 57.132 56.287 0.273 0.000 0.956 226 K CB -0.380 32.311 32.500 0.318 0.000 0.746 226 K HN 0.539 nan 8.250 nan 0.000 0.461 227 V N -0.368 119.595 119.914 0.082 0.000 2.374 227 V HA -0.087 4.027 4.120 -0.010 0.000 0.241 227 V C 1.923 178.025 176.094 0.013 0.000 1.034 227 V CA 1.950 64.275 62.300 0.042 0.000 1.037 227 V CB -0.383 31.453 31.823 0.023 0.000 0.682 227 V HN 0.432 nan 8.190 nan 0.000 0.463 228 T N -3.364 111.179 114.554 -0.019 0.000 3.040 228 T HA 0.443 4.787 4.350 -0.010 0.000 0.250 228 T C 1.511 176.202 174.700 -0.016 0.000 1.058 228 T CA 1.200 63.288 62.100 -0.021 0.000 0.988 228 T CB 0.905 69.750 68.868 -0.039 0.000 0.993 228 T HN 0.887 nan 8.240 nan 0.000 0.519 229 G N 1.430 110.222 108.800 -0.013 0.000 5.356 229 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.309 229 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.309 229 G C -0.062 174.825 174.900 -0.022 0.000 1.451 229 G CA 0.042 45.139 45.100 -0.005 0.000 0.978 229 G HN 1.165 nan 8.290 nan 0.000 0.771 230 V N 2.425 122.324 119.914 -0.026 0.000 2.509 230 V HA 0.432 4.546 4.120 -0.010 0.000 0.289 230 V C 0.175 176.244 176.094 -0.040 0.000 1.026 230 V CA -1.046 61.234 62.300 -0.033 0.000 0.872 230 V CB 1.536 33.347 31.823 -0.020 0.000 1.017 230 V HN 0.588 nan 8.190 nan 0.000 0.436 231 K N 1.864 122.229 120.400 -0.058 0.000 2.336 231 K HA 0.373 4.687 4.320 -0.010 0.000 0.262 231 K C 0.643 177.212 176.600 -0.052 0.000 0.992 231 K CA 0.034 56.281 56.287 -0.067 0.000 0.927 231 K CB 0.988 33.432 32.500 -0.093 0.000 0.956 231 K HN 0.730 nan 8.250 nan 0.000 0.495 232 S N 0.279 115.950 115.700 -0.049 0.000 2.730 232 S HA 0.122 4.586 4.470 -0.010 0.000 0.284 232 S C 0.190 174.768 174.600 -0.037 0.000 1.153 232 S CA -0.440 57.740 58.200 -0.033 0.000 0.995 232 S CB 1.090 64.278 63.200 -0.020 0.000 1.058 232 S HN 0.513 nan 8.310 nan 0.000 0.552 233 D N 0.147 120.533 120.400 -0.024 0.000 2.271 233 D HA 0.112 4.747 4.640 -0.010 0.000 0.206 233 D C -0.312 175.985 176.300 -0.006 0.000 0.967 233 D CA 0.444 54.431 54.000 -0.021 0.000 0.867 233 D CB -0.023 40.768 40.800 -0.015 0.000 0.960 233 D HN 0.583 nan 8.370 nan 0.000 0.509 234 D N 1.054 121.460 120.400 0.011 0.000 2.416 234 D HA -0.011 4.623 4.640 -0.010 0.000 0.240 234 D C 1.057 177.398 176.300 0.067 0.000 1.250 234 D CA 0.059 54.088 54.000 0.049 0.000 0.967 234 D CB 0.435 41.270 40.800 0.057 0.000 1.059 234 D HN 0.061 nan 8.370 nan 0.000 0.512 235 Q N 2.773 122.609 119.800 0.059 0.000 2.226 235 Q HA -0.178 4.157 4.340 -0.010 0.000 0.204 235 Q C 1.581 177.662 176.000 0.135 0.000 0.975 235 Q CA 0.576 56.397 55.803 0.030 0.000 0.866 235 Q CB -0.123 28.610 28.738 -0.007 0.000 0.915 235 Q HN 0.602 nan 8.270 nan 0.000 0.440 236 F N 1.911 121.900 119.950 0.066 0.000 2.087 236 F HA -0.298 4.223 4.527 -0.009 0.000 0.299 236 F C 2.208 178.094 175.800 0.144 0.000 1.100 236 F CA 2.039 60.092 58.000 0.087 0.000 1.226 236 F CB 0.174 39.181 39.000 0.012 0.000 0.983 236 F HN 0.062 nan 8.300 nan 0.000 0.479 237 E N -0.414 119.937 120.200 0.252 0.000 2.034 237 E HA -0.111 4.233 4.350 -0.010 0.000 0.192 237 E C 2.076 178.719 176.600 0.072 0.000 0.963 237 E CA 0.814 57.310 56.400 0.160 0.000 0.831 237 E CB -0.380 29.395 29.700 0.125 0.000 0.801 237 E HN 0.139 nan 8.360 nan 0.000 0.463 238 E N 0.449 120.649 120.200 0.000 0.000 2.113 238 E HA -0.244 4.100 4.350 -0.010 0.000 0.210 238 E C 1.973 178.430 176.600 -0.239 0.000 1.040 238 E CA 1.853 58.191 56.400 -0.104 0.000 0.847 238 E CB -0.683 28.949 29.700 -0.112 0.000 0.755 238 E HN 0.073 nan 8.360 nan 0.000 0.459 239 S N -1.515 114.008 115.700 -0.294 0.000 2.537 239 S HA -0.081 4.383 4.470 -0.010 0.000 0.240 239 S C 0.346 174.284 174.600 -1.104 0.000 0.981 239 S CA 0.641 58.431 58.200 -0.683 0.000 0.948 239 S CB -0.252 62.546 63.200 -0.671 0.000 0.759 239 S HN 0.277 nan 8.310 nan 0.000 0.531 240 F N 0.836 120.582 119.950 -0.339 0.000 2.814 240 F HA 0.387 4.908 4.527 -0.010 0.000 0.326 240 F C 0.176 175.714 175.800 -0.437 0.000 1.159 240 F CA -0.679 57.112 58.000 -0.349 0.000 1.234 240 F CB 0.314 39.202 39.000 -0.187 0.000 1.016 240 F HN -0.117 nan 8.300 nan 0.000 0.510 241 K N 0.795 120.951 120.400 -0.406 0.000 2.110 241 K HA 0.655 4.969 4.320 -0.010 0.000 0.263 241 K C -1.418 174.842 176.600 -0.566 0.000 0.975 241 K CA -0.243 55.874 56.287 -0.283 0.000 0.895 241 K CB 1.007 33.429 32.500 -0.131 0.000 1.060 241 K HN -0.032 nan 8.250 nan 0.000 0.448 242 F N 2.939 122.929 119.950 0.067 0.000 2.539 242 F HA 0.236 4.757 4.527 -0.010 0.000 0.318 242 F C 0.490 176.296 175.800 0.010 0.000 1.135 242 F CA -0.878 57.158 58.000 0.060 0.000 0.915 242 F CB 2.139 41.172 39.000 0.056 0.000 1.176 242 F HN 0.368 nan 8.300 nan 0.000 0.440 243 V N -0.172 119.814 119.914 0.120 0.000 3.548 243 V HA 0.488 4.602 4.120 -0.010 0.000 0.279 243 V C -0.589 175.468 176.094 -0.061 0.000 1.446 243 V CA 0.071 62.387 62.300 0.027 0.000 1.023 243 V CB 0.641 32.465 31.823 0.001 0.000 0.820 243 V HN 0.460 nan 8.190 nan 0.000 0.438 244 L N 1.205 122.361 121.223 -0.112 0.000 2.434 244 L HA 0.702 5.036 4.340 -0.010 0.000 0.260 244 L C -2.929 173.754 176.870 -0.311 0.000 0.983 244 L CA -1.928 52.697 54.840 -0.357 0.000 0.820 244 L CB 2.071 43.808 42.059 -0.537 0.000 1.361 244 L HN -0.037 nan 8.230 nan 0.000 0.410 245 P HA 0.235 nan 4.420 nan 0.000 0.244 245 P C 0.307 177.423 177.300 -0.307 0.000 1.769 245 P CA -0.005 62.932 63.100 -0.271 0.000 1.102 245 P CB 0.170 31.782 31.700 -0.148 0.000 1.937 246 G N 1.056 109.691 108.800 -0.274 0.000 2.630 246 G HA2 0.494 4.448 3.960 -0.010 0.000 0.223 246 G HA3 0.494 4.448 3.960 -0.010 0.000 0.223 246 G C -1.027 173.615 174.900 -0.431 0.000 1.434 246 G CA -0.202 44.755 45.100 -0.237 0.000 1.057 246 G HN 0.246 nan 8.290 nan 0.000 0.570 247 Y N -2.230 117.995 120.300 -0.126 0.000 2.889 247 Y HA 0.457 5.001 4.550 -0.010 0.000 0.317 247 Y C -0.314 175.387 175.900 -0.332 0.000 1.414 247 Y CA -1.016 56.991 58.100 -0.155 0.000 1.091 247 Y CB 1.711 40.120 38.460 -0.085 0.000 1.358 247 Y HN 0.420 nan 8.280 nan 0.000 0.487 248 N N 0.956 119.592 118.700 -0.106 0.000 2.626 248 N HA 0.340 5.074 4.740 -0.010 0.000 0.242 248 N C -0.983 174.441 175.510 -0.143 0.000 1.005 248 N CA -0.297 52.543 53.050 -0.351 0.000 0.905 248 N CB 1.308 39.622 38.487 -0.288 0.000 1.128 248 N HN 0.580 nan 8.380 nan 0.000 0.512 249 V N 1.452 121.284 119.914 -0.137 0.000 3.017 249 V HA 0.475 4.589 4.120 -0.010 0.000 0.354 249 V C 0.152 176.212 176.094 -0.057 0.000 1.389 249 V CA -0.712 61.541 62.300 -0.079 0.000 1.163 249 V CB -0.615 31.156 31.823 -0.086 0.000 1.178 249 V HN 0.351 nan 8.190 nan 0.000 0.547 250 R N 2.896 123.357 120.500 -0.066 0.000 2.538 250 R HA 0.276 4.610 4.340 -0.010 0.000 0.282 250 R C -2.106 174.204 176.300 0.017 0.000 1.009 250 R CA -0.856 55.234 56.100 -0.016 0.000 1.063 250 R CB -0.060 30.241 30.300 0.002 0.000 0.945 250 R HN 0.413 nan 8.270 nan 0.000 0.414 251 P HA 0.060 nan 4.420 nan 0.000 0.275 251 P C -0.607 176.727 177.300 0.057 0.000 1.266 251 P CA -0.432 62.694 63.100 0.043 0.000 0.793 251 P CB 0.648 32.377 31.700 0.048 0.000 1.074 252 L N 0.442 121.699 121.223 0.058 0.000 2.322 252 L HA 0.208 4.542 4.340 -0.010 0.000 0.279 252 L C 1.878 178.796 176.870 0.080 0.000 1.036 252 L CA -0.127 54.761 54.840 0.079 0.000 0.807 252 L CB 0.722 42.827 42.059 0.076 0.000 1.226 252 L HN 0.333 nan 8.230 nan 0.000 0.433 253 E N 1.854 122.125 120.200 0.118 0.000 2.070 253 E HA -0.277 4.067 4.350 -0.010 0.000 0.197 253 E C 1.898 178.548 176.600 0.084 0.000 1.004 253 E CA 1.948 58.433 56.400 0.141 0.000 0.805 253 E CB -0.088 29.718 29.700 0.176 0.000 0.744 253 E HN 0.606 nan 8.360 nan 0.000 0.451 254 M N -0.569 119.073 119.600 0.070 0.000 2.149 254 M HA -0.175 4.299 4.480 -0.010 0.000 0.261 254 M C 1.987 178.244 176.300 -0.071 0.000 1.064 254 M CA 1.536 56.829 55.300 -0.011 0.000 1.102 254 M CB 0.003 32.625 32.600 0.036 0.000 1.369 254 M HN 0.026 nan 8.290 nan 0.000 0.408 255 S N -0.361 115.317 115.700 -0.037 0.000 2.461 255 S HA 0.017 4.481 4.470 -0.010 0.000 0.228 255 S C 1.670 176.143 174.600 -0.213 0.000 1.005 255 S CA 0.866 59.015 58.200 -0.085 0.000 0.942 255 S CB -0.242 62.943 63.200 -0.025 0.000 0.776 255 S HN 0.718 nan 8.310 nan 0.000 0.514 256 G N 1.459 110.171 108.800 -0.147 0.000 2.404 256 G HA2 0.028 3.982 3.960 -0.010 0.000 0.214 256 G HA3 0.028 3.982 3.960 -0.010 0.000 0.214 256 G C 1.576 176.353 174.900 -0.206 0.000 1.189 256 G CA 0.675 45.663 45.100 -0.187 0.000 0.789 256 G HN 0.522 nan 8.290 nan 0.000 0.533 257 A N 0.850 123.568 122.820 -0.169 0.000 1.908 257 A HA -0.001 4.313 4.320 -0.010 0.000 0.218 257 A C 2.385 179.786 177.584 -0.306 0.000 1.181 257 A CA 1.380 53.217 52.037 -0.334 0.000 0.627 257 A CB -0.398 18.182 19.000 -0.700 0.000 0.818 257 A HN 0.389 nan 8.150 nan 0.000 0.445 258 I N -0.402 119.973 120.570 -0.326 0.000 2.394 258 I HA -0.169 3.996 4.170 -0.010 0.000 0.251 258 I C 2.649 178.598 176.117 -0.280 0.000 1.136 258 I CA 0.924 62.002 61.300 -0.371 0.000 1.425 258 I CB -0.582 37.185 38.000 -0.388 0.000 1.079 258 I HN 0.392 nan 8.210 nan 0.000 0.425 259 G N 1.321 109.913 108.800 -0.346 0.000 2.421 259 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.216 259 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.216 259 G C 1.686 176.644 174.900 0.097 0.000 1.171 259 G CA 0.646 45.558 45.100 -0.315 0.000 0.775 259 G HN 0.271 nan 8.290 nan 0.000 0.543 260 I N 0.599 121.236 120.570 0.112 0.000 2.151 260 I HA -0.182 3.982 4.170 -0.010 0.000 0.243 260 I C 2.828 178.995 176.117 0.083 0.000 1.080 260 I CA 1.328 62.762 61.300 0.223 0.000 1.339 260 I CB -0.062 38.039 38.000 0.168 0.000 1.039 260 I HN 0.084 nan 8.210 nan 0.000 0.409 261 E N 0.349 120.536 120.200 -0.021 0.000 2.038 261 E HA -0.241 4.103 4.350 -0.010 0.000 0.195 261 E C 2.196 178.774 176.600 -0.037 0.000 1.000 261 E CA 1.176 57.537 56.400 -0.066 0.000 0.803 261 E CB -0.473 29.130 29.700 -0.161 0.000 0.750 261 E HN 0.505 nan 8.360 nan 0.000 0.448 262 Q N 0.383 120.183 119.800 -0.001 0.000 2.112 262 Q HA -0.136 4.198 4.340 -0.010 0.000 0.206 262 Q C 2.497 178.546 176.000 0.083 0.000 0.987 262 Q CA 0.791 56.654 55.803 0.100 0.000 0.858 262 Q CB -0.498 28.364 28.738 0.205 0.000 0.905 262 Q HN 0.356 nan 8.270 nan 0.000 0.420 263 L N 0.485 121.778 121.223 0.118 0.000 2.079 263 L HA -0.243 4.091 4.340 -0.010 0.000 0.210 263 L C 2.245 179.075 176.870 -0.067 0.000 1.081 263 L CA 1.491 56.365 54.840 0.056 0.000 0.752 263 L CB -0.226 41.895 42.059 0.103 0.000 0.896 263 L HN 0.259 nan 8.230 nan 0.000 0.433 264 K N -0.305 120.049 120.400 -0.076 0.000 2.062 264 K HA -0.122 4.192 4.320 -0.010 0.000 0.205 264 K C 2.057 178.544 176.600 -0.188 0.000 1.051 264 K CA 0.889 57.106 56.287 -0.116 0.000 0.941 264 K CB -0.040 32.408 32.500 -0.086 0.000 0.719 264 K HN 0.230 nan 8.250 nan 0.000 0.440 265 K N 1.036 121.277 120.400 -0.265 0.000 2.057 265 K HA -0.159 4.156 4.320 -0.010 0.000 0.207 265 K C 2.145 178.345 176.600 -0.667 0.000 1.049 265 K CA 1.038 57.006 56.287 -0.532 0.000 0.931 265 K CB -0.456 31.591 32.500 -0.754 0.000 0.714 265 K HN 0.034 nan 8.250 nan 0.000 0.440 266 L N 2.053 123.018 121.223 -0.429 0.000 2.026 266 L HA -0.253 4.081 4.340 -0.010 0.000 0.231 266 L C -1.156 175.667 176.870 -0.078 0.000 1.095 266 L CA 2.366 57.114 54.840 -0.154 0.000 0.810 266 L CB -1.307 40.778 42.059 0.042 0.000 0.909 266 L HN 0.097 nan 8.230 nan 0.000 0.444 267 P HA -0.280 nan 4.420 nan 0.000 0.219 267 P C 1.461 178.761 177.300 -0.000 0.000 1.158 267 P CA 2.511 65.579 63.100 -0.053 0.000 0.895 267 P CB -0.296 31.349 31.700 -0.092 0.000 0.792 268 R N -1.535 118.925 120.500 -0.067 0.000 2.062 268 R HA -0.096 4.238 4.340 -0.010 0.000 0.229 268 R C 2.148 178.536 176.300 0.146 0.000 1.128 268 R CA 1.304 57.400 56.100 -0.008 0.000 0.960 268 R CB -1.090 29.158 30.300 -0.086 0.000 0.855 268 R HN -0.047 nan 8.270 nan 0.000 0.432 269 F N 1.228 121.228 119.950 0.082 0.000 2.063 269 F HA -0.202 4.320 4.527 -0.010 0.000 0.298 269 F C 2.201 178.086 175.800 0.141 0.000 1.109 269 F CA 0.872 58.937 58.000 0.108 0.000 1.212 269 F CB -0.964 38.117 39.000 0.135 0.000 0.973 269 F HN 0.035 nan 8.300 nan 0.000 0.480 270 I N -0.378 120.418 120.570 0.378 0.000 2.151 270 I HA -0.309 3.855 4.170 -0.010 0.000 0.243 270 I C 2.784 179.049 176.117 0.246 0.000 1.080 270 I CA 1.670 63.150 61.300 0.299 0.000 1.339 270 I CB -1.017 37.120 38.000 0.228 0.000 1.039 270 I HN 0.116 nan 8.210 nan 0.000 0.409 271 S N -0.522 115.292 115.700 0.189 0.000 2.368 271 S HA -0.134 4.331 4.470 -0.010 0.000 0.225 271 S C 2.187 176.893 174.600 0.177 0.000 1.030 271 S CA 1.590 59.889 58.200 0.165 0.000 0.999 271 S CB -0.361 62.908 63.200 0.116 0.000 0.844 271 S HN 0.245 nan 8.310 nan 0.000 0.459 272 V N 2.014 122.035 119.914 0.178 0.000 2.358 272 V HA -0.110 4.005 4.120 -0.010 0.000 0.246 272 V C 2.721 178.915 176.094 0.166 0.000 1.047 272 V CA 1.935 64.323 62.300 0.147 0.000 1.035 272 V CB -0.720 31.185 31.823 0.137 0.000 0.658 272 V HN 0.426 nan 8.190 nan 0.000 0.452 273 R N -0.265 120.364 120.500 0.214 0.000 2.083 273 R HA -0.136 4.198 4.340 -0.010 0.000 0.237 273 R C 2.581 179.048 176.300 0.279 0.000 1.137 273 R CA 1.630 57.870 56.100 0.233 0.000 0.951 273 R CB -0.326 30.144 30.300 0.284 0.000 0.851 273 R HN 0.466 nan 8.270 nan 0.000 0.434 274 R N 0.295 120.984 120.500 0.316 0.000 2.092 274 R HA -0.121 4.213 4.340 -0.010 0.000 0.231 274 R C 2.203 178.621 176.300 0.197 0.000 1.119 274 R CA 1.095 57.393 56.100 0.330 0.000 0.970 274 R CB -0.150 30.366 30.300 0.360 0.000 0.864 274 R HN -0.046 nan 8.270 nan 0.000 0.440 275 K N 1.187 121.707 120.400 0.200 0.000 1.991 275 K HA -0.141 4.173 4.320 -0.010 0.000 0.212 275 K C 1.661 178.419 176.600 0.263 0.000 1.049 275 K CA 1.686 58.100 56.287 0.212 0.000 0.932 275 K CB -0.334 32.283 32.500 0.196 0.000 0.717 275 K HN 0.067 nan 8.250 nan 0.000 0.441 276 N N 0.437 119.281 118.700 0.241 0.000 2.036 276 N HA -0.197 4.537 4.740 -0.010 0.000 0.195 276 N C 1.690 177.357 175.510 0.262 0.000 1.037 276 N CA 1.754 54.980 53.050 0.294 0.000 0.855 276 N CB -0.725 37.896 38.487 0.224 0.000 1.033 276 N HN 0.340 nan 8.380 nan 0.000 0.423 277 A N 1.077 123.961 122.820 0.106 0.000 1.908 277 A HA -0.220 4.094 4.320 -0.010 0.000 0.218 277 A C 2.184 179.675 177.584 -0.155 0.000 1.181 277 A CA 1.869 53.781 52.037 -0.207 0.000 0.627 277 A CB -0.712 17.635 19.000 -1.089 0.000 0.818 277 A HN 0.490 nan 8.150 nan 0.000 0.445 278 E N -1.595 118.581 120.200 -0.039 0.000 2.049 278 E HA -0.273 4.071 4.350 -0.010 0.000 0.198 278 E C 1.871 178.512 176.600 0.069 0.000 1.007 278 E CA 1.714 58.131 56.400 0.028 0.000 0.809 278 E CB -0.368 29.389 29.700 0.095 0.000 0.749 278 E HN 0.693 nan 8.360 nan 0.000 0.450 279 Y N 0.007 120.316 120.300 0.015 0.000 2.165 279 Y HA -0.257 4.287 4.550 -0.010 0.000 0.286 279 Y C 1.960 177.860 175.900 0.000 0.000 1.155 279 Y CA 1.931 60.018 58.100 -0.022 0.000 1.164 279 Y CB -0.506 37.960 38.460 0.010 0.000 0.978 279 Y HN 0.213 nan 8.280 nan 0.000 0.513 280 F N 0.214 120.142 119.950 -0.037 0.000 2.069 280 F HA -0.285 4.237 4.527 -0.008 0.000 0.298 280 F C 1.957 177.688 175.800 -0.115 0.000 1.113 280 F CA 1.926 59.815 58.000 -0.185 0.000 1.214 280 F CB -0.821 37.790 39.000 -0.649 0.000 0.978 280 F HN 0.022 nan 8.300 nan 0.000 0.474 281 L N 0.031 121.077 121.223 -0.296 0.000 2.046 281 L HA -0.242 4.092 4.340 -0.010 0.000 0.208 281 L C 2.457 179.172 176.870 -0.259 0.000 1.077 281 L CA 1.945 56.588 54.840 -0.329 0.000 0.747 281 L CB -1.071 40.905 42.059 -0.139 0.000 0.896 281 L HN 0.307 nan 8.230 nan 0.000 0.432 282 D N 0.397 120.665 120.400 -0.219 0.000 2.178 282 D HA -0.210 4.424 4.640 -0.010 0.000 0.201 282 D C 1.947 178.070 176.300 -0.295 0.000 0.980 282 D CA 1.148 55.013 54.000 -0.225 0.000 0.842 282 D CB 0.313 40.978 40.800 -0.225 0.000 0.948 282 D HN 0.065 nan 8.370 nan 0.000 0.472 283 K N -0.381 119.796 120.400 -0.372 0.000 2.155 283 K HA -0.020 4.294 4.320 -0.010 0.000 0.203 283 K C 1.186 177.453 176.600 -0.555 0.000 1.052 283 K CA 0.683 56.699 56.287 -0.451 0.000 0.948 283 K CB -0.320 31.920 32.500 -0.434 0.000 0.728 283 K HN 0.204 nan 8.250 nan 0.000 0.448 284 F N -0.088 119.598 119.950 -0.441 0.000 2.661 284 F HA 0.290 4.811 4.527 -0.010 0.000 0.306 284 F C 1.527 177.191 175.800 -0.226 0.000 1.094 284 F CA -0.399 57.404 58.000 -0.327 0.000 1.254 284 F CB 0.264 38.960 39.000 -0.506 0.000 1.040 284 F HN -0.137 nan 8.300 nan 0.000 0.562 285 K N 0.578 120.909 120.400 -0.116 0.000 2.015 285 K HA -0.218 4.096 4.320 -0.010 0.000 0.216 285 K C 0.562 177.141 176.600 -0.035 0.000 1.052 285 K CA 2.101 58.340 56.287 -0.080 0.000 0.937 285 K CB -0.081 32.354 32.500 -0.110 0.000 0.719 285 K HN 0.074 nan 8.250 nan 0.000 0.446 286 D N -0.204 120.155 120.400 -0.067 0.000 2.491 286 D HA -0.009 4.625 4.640 -0.010 0.000 0.228 286 D C -0.314 175.951 176.300 -0.058 0.000 1.183 286 D CA -0.013 53.954 54.000 -0.055 0.000 0.827 286 D CB -0.256 40.497 40.800 -0.077 0.000 0.989 286 D HN 0.264 nan 8.370 nan 0.000 0.494 287 H N 2.198 121.199 119.070 -0.115 0.000 3.173 287 H HA -0.057 4.493 4.556 -0.010 0.000 0.311 287 H C -1.266 173.974 175.328 -0.146 0.000 0.972 287 H CA -0.251 55.703 56.048 -0.155 0.000 1.384 287 H CB 1.347 31.065 29.762 -0.073 0.000 1.349 287 H HN 0.024 nan 8.280 nan 0.000 0.582 288 P HA -0.107 nan 4.420 nan 0.000 0.229 288 P C 0.112 177.457 177.300 0.075 0.000 1.160 288 P CA 1.272 64.266 63.100 -0.176 0.000 0.777 288 P CB 0.087 31.624 31.700 -0.271 0.000 0.814 289 Y N -3.123 117.380 120.300 0.339 0.000 2.729 289 Y HA 0.455 4.999 4.550 -0.010 0.000 0.266 289 Y C -0.099 175.957 175.900 0.260 0.000 1.064 289 Y CA -1.352 56.901 58.100 0.255 0.000 1.251 289 Y CB -0.461 38.107 38.460 0.180 0.000 1.379 289 Y HN -0.300 nan 8.280 nan 0.000 0.569 290 L N 2.276 123.718 121.223 0.365 0.000 2.341 290 L HA 0.544 4.878 4.340 -0.010 0.000 0.278 290 L C -0.977 176.000 176.870 0.178 0.000 1.005 290 L CA -0.721 54.217 54.840 0.163 0.000 0.818 290 L CB 1.796 43.691 42.059 -0.273 0.000 1.259 290 L HN -0.021 nan 8.230 nan 0.000 0.418 291 D N 1.882 122.411 120.400 0.215 0.000 2.192 291 D HA 0.486 5.120 4.640 -0.010 0.000 0.246 291 D C -0.314 176.111 176.300 0.207 0.000 1.042 291 D CA -0.077 54.037 54.000 0.190 0.000 0.847 291 D CB 2.646 43.556 40.800 0.183 0.000 1.186 291 D HN 0.268 nan 8.370 nan 0.000 0.461 292 V N 0.361 120.384 119.914 0.181 0.000 3.234 292 V HA 0.504 4.618 4.120 -0.010 0.000 0.317 292 V C 0.044 176.263 176.094 0.208 0.000 1.147 292 V CA -0.931 61.488 62.300 0.198 0.000 1.037 292 V CB 1.388 33.343 31.823 0.220 0.000 1.148 292 V HN 0.412 nan 8.190 nan 0.000 0.455 293 Q N 1.033 120.998 119.800 0.275 0.000 2.313 293 Q HA 0.214 4.548 4.340 -0.010 0.000 0.266 293 Q C -0.106 176.072 176.000 0.298 0.000 0.989 293 Q CA -0.008 55.958 55.803 0.272 0.000 0.890 293 Q CB 0.820 29.738 28.738 0.300 0.000 1.200 293 Q HN 0.850 nan 8.270 nan 0.000 0.396 294 Q N 3.701 123.616 119.800 0.193 0.000 2.307 294 Q HA 0.062 4.396 4.340 -0.010 0.000 0.259 294 Q C -0.635 175.460 176.000 0.157 0.000 0.998 294 Q CA -0.168 55.738 55.803 0.173 0.000 0.923 294 Q CB 0.805 29.609 28.738 0.110 0.000 1.196 294 Q HN 0.582 nan 8.270 nan 0.000 0.416 295 E N 2.682 123.018 120.200 0.226 0.000 2.404 295 E HA 0.125 4.469 4.350 -0.010 0.000 0.261 295 E C -1.009 175.656 176.600 0.108 0.000 1.074 295 E CA 0.155 56.648 56.400 0.154 0.000 0.917 295 E CB 0.833 30.727 29.700 0.323 0.000 0.965 295 E HN 0.659 nan 8.360 nan 0.000 0.433 296 T N 2.276 116.873 114.554 0.071 0.000 2.916 296 T HA 0.511 4.855 4.350 -0.010 0.000 0.298 296 T C 0.169 174.985 174.700 0.193 0.000 1.031 296 T CA -0.280 61.893 62.100 0.123 0.000 0.993 296 T CB 1.508 70.399 68.868 0.039 0.000 1.045 296 T HN 0.883 nan 8.240 nan 0.000 0.454 297 G N 2.828 111.804 108.800 0.293 0.000 2.652 297 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.318 297 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.318 297 G C -0.465 174.532 174.900 0.161 0.000 1.295 297 G CA 0.218 45.461 45.100 0.239 0.000 0.999 297 G HN 0.783 nan 8.290 nan 0.000 0.548 298 E N 0.811 121.105 120.200 0.156 0.000 2.183 298 E HA 0.462 4.806 4.350 -0.010 0.000 0.250 298 E C -0.008 176.637 176.600 0.075 0.000 0.901 298 E CA -0.135 56.350 56.400 0.143 0.000 0.741 298 E CB 1.358 31.145 29.700 0.145 0.000 1.182 298 E HN 0.464 nan 8.360 nan 0.000 0.425 299 S N 1.107 116.767 115.700 -0.067 0.000 2.569 299 S HA -0.008 4.456 4.470 -0.010 0.000 0.274 299 S C 1.210 175.690 174.600 -0.200 0.000 1.353 299 S CA 0.113 58.086 58.200 -0.377 0.000 1.023 299 S CB 0.553 63.004 63.200 -1.249 0.000 0.876 299 S HN 0.537 nan 8.310 nan 0.000 0.540 300 S N 2.014 117.643 115.700 -0.118 0.000 2.557 300 S HA 0.133 4.597 4.470 -0.010 0.000 0.223 300 S C -0.242 174.555 174.600 0.329 0.000 0.969 300 S CA -0.431 57.868 58.200 0.165 0.000 0.927 300 S CB -0.816 62.446 63.200 0.103 0.000 0.806 300 S HN 0.852 nan 8.310 nan 0.000 0.489 301 W N 1.185 122.633 121.300 0.247 0.000 6.228 301 W HA -0.273 4.380 4.660 -0.011 0.000 0.430 301 W C 0.624 177.201 176.519 0.097 0.000 1.759 301 W CA -0.120 57.316 57.345 0.152 0.000 1.013 301 W CB -2.256 27.282 29.460 0.129 0.000 2.940 301 W HN 0.444 nan 8.180 nan 0.000 1.326 302 F N 1.175 121.195 119.950 0.116 0.000 2.069 302 F HA 0.081 4.601 4.527 -0.012 0.000 0.298 302 F C 1.724 177.490 175.800 -0.057 0.000 1.113 302 F CA 2.570 60.602 58.000 0.053 0.000 1.214 302 F CB -0.343 38.726 39.000 0.114 0.000 0.978 302 F HN 0.081 nan 8.300 nan 0.000 0.474 303 G N -2.299 106.341 108.800 -0.266 0.000 2.706 303 G HA2 0.442 4.396 3.960 -0.010 0.000 0.307 303 G HA3 0.442 4.396 3.960 -0.010 0.000 0.307 303 G C -1.941 172.405 174.900 -0.923 0.000 1.307 303 G CA -0.744 43.883 45.100 -0.788 0.000 0.790 303 G HN -0.080 nan 8.290 nan 0.000 0.503 304 F N 1.786 121.213 119.950 -0.872 0.000 2.403 304 F HA 0.588 5.109 4.527 -0.009 0.000 0.355 304 F C 0.818 176.034 175.800 -0.974 0.000 1.119 304 F CA -1.282 56.162 58.000 -0.926 0.000 1.007 304 F CB 1.835 40.044 39.000 -1.317 0.000 1.194 304 F HN 0.433 nan 8.300 nan 0.000 0.443 305 S N 2.158 117.600 115.700 -0.430 0.000 2.617 305 S HA 0.854 5.318 4.470 -0.010 0.000 0.283 305 S C -1.085 173.109 174.600 -0.678 0.000 1.189 305 S CA -0.523 57.498 58.200 -0.297 0.000 1.036 305 S CB 1.286 64.520 63.200 0.056 0.000 1.014 305 S HN 0.277 nan 8.310 nan 0.000 0.522 306 F N 0.149 120.184 119.950 0.142 0.000 2.574 306 F HA 0.555 5.076 4.527 -0.011 0.000 0.313 306 F C -0.382 175.495 175.800 0.129 0.000 1.130 306 F CA -1.036 57.024 58.000 0.100 0.000 0.936 306 F CB 1.700 40.720 39.000 0.033 0.000 1.219 306 F HN 0.483 nan 8.300 nan 0.000 0.445 307 I N 4.554 125.310 120.570 0.309 0.000 2.439 307 I HA 0.343 4.507 4.170 -0.010 0.000 0.283 307 I C -0.482 175.811 176.117 0.293 0.000 1.023 307 I CA -0.705 60.762 61.300 0.279 0.000 1.100 307 I CB 1.632 39.796 38.000 0.274 0.000 1.238 307 I HN 0.468 nan 8.210 nan 0.000 0.445 308 I N 6.966 127.688 120.570 0.252 0.000 2.742 308 I HA -0.105 4.059 4.170 -0.010 0.000 0.287 308 I C 0.742 177.045 176.117 0.310 0.000 1.186 308 I CA 0.439 61.885 61.300 0.243 0.000 1.417 308 I CB -0.099 37.967 38.000 0.110 0.000 1.377 308 I HN 0.409 nan 8.210 nan 0.000 0.556 309 K N 7.041 127.617 120.400 0.294 0.000 2.489 309 K HA 0.054 4.368 4.320 -0.010 0.000 0.278 309 K C -0.038 176.708 176.600 0.245 0.000 1.000 309 K CA -0.271 56.168 56.287 0.254 0.000 1.012 309 K CB 0.234 32.865 32.500 0.218 0.000 0.903 309 K HN 0.411 nan 8.250 nan 0.000 0.485 310 K N 3.006 123.531 120.400 0.207 0.000 2.472 310 K HA -0.156 4.158 4.320 -0.010 0.000 0.280 310 K C -0.143 176.533 176.600 0.126 0.000 1.028 310 K CA 0.511 56.903 56.287 0.175 0.000 1.045 310 K CB 0.295 32.830 32.500 0.059 0.000 0.902 310 K HN 0.689 nan 8.250 nan 0.000 0.478 311 D N 0.035 120.505 120.400 0.116 0.000 2.265 311 D HA -0.249 4.385 4.640 -0.010 0.000 0.223 311 D C 1.499 177.846 176.300 0.078 0.000 1.223 311 D CA 1.771 55.820 54.000 0.082 0.000 1.655 311 D CB -1.304 39.538 40.800 0.069 0.000 1.402 311 D HN 0.591 nan 8.370 nan 0.000 0.631 312 S N 0.655 116.418 115.700 0.106 0.000 2.509 312 S HA -0.276 4.188 4.470 -0.010 0.000 0.285 312 S C 1.948 176.575 174.600 0.045 0.000 1.185 312 S CA 3.737 62.002 58.200 0.108 0.000 1.152 312 S CB -1.056 62.230 63.200 0.143 0.000 1.088 312 S HN 1.774 nan 8.310 nan 0.000 0.446 313 G N -0.364 108.447 108.800 0.019 0.000 2.132 313 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.234 313 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.234 313 G C 0.033 174.899 174.900 -0.057 0.000 0.989 313 G CA 0.159 45.254 45.100 -0.009 0.000 0.676 313 G HN 1.348 nan 8.290 nan 0.000 0.522 314 V N 0.874 120.726 119.914 -0.104 0.000 2.483 314 V HA 0.737 4.851 4.120 -0.010 0.000 0.295 314 V C 0.270 176.279 176.094 -0.142 0.000 1.035 314 V CA -1.087 61.097 62.300 -0.194 0.000 0.896 314 V CB 1.347 32.895 31.823 -0.458 0.000 0.986 314 V HN 0.304 nan 8.190 nan 0.000 0.447 315 I N 6.494 126.990 120.570 -0.124 0.000 2.365 315 I HA 0.481 4.645 4.170 -0.010 0.000 0.291 315 I C 1.448 177.516 176.117 -0.081 0.000 1.004 315 I CA 0.031 61.280 61.300 -0.085 0.000 1.311 315 I CB 0.821 38.783 38.000 -0.063 0.000 1.401 315 I HN 0.562 nan 8.210 nan 0.000 0.491 316 R N 4.756 125.218 120.500 -0.063 0.000 2.096 316 R HA -0.161 4.173 4.340 -0.010 0.000 0.240 316 R C 1.784 178.071 176.300 -0.022 0.000 1.139 316 R CA 1.681 57.759 56.100 -0.037 0.000 0.952 316 R CB -0.040 30.241 30.300 -0.032 0.000 0.854 316 R HN 0.591 nan 8.270 nan 0.000 0.436 317 K N 0.100 120.485 120.400 -0.024 0.000 2.211 317 K HA -0.159 4.155 4.320 -0.010 0.000 0.204 317 K C 2.042 178.634 176.600 -0.014 0.000 1.047 317 K CA 1.140 57.420 56.287 -0.013 0.000 0.935 317 K CB 0.069 32.560 32.500 -0.015 0.000 0.728 317 K HN 0.296 nan 8.250 nan 0.000 0.452 318 Q N 0.163 119.946 119.800 -0.029 0.000 2.245 318 Q HA -0.007 4.327 4.340 -0.010 0.000 0.201 318 Q C 2.126 178.114 176.000 -0.021 0.000 0.955 318 Q CA 0.500 56.287 55.803 -0.027 0.000 0.870 318 Q CB 0.180 28.895 28.738 -0.039 0.000 0.945 318 Q HN 0.364 nan 8.270 nan 0.000 0.461 319 L N 0.056 121.264 121.223 -0.026 0.000 2.083 319 L HA -0.159 4.175 4.340 -0.010 0.000 0.209 319 L C 2.366 179.239 176.870 0.005 0.000 1.083 319 L CA 0.963 55.796 54.840 -0.012 0.000 0.752 319 L CB -0.707 41.346 42.059 -0.010 0.000 0.899 319 L HN 0.065 nan 8.230 nan 0.000 0.433 320 V N -0.240 119.683 119.914 0.015 0.000 2.229 320 V HA -0.254 3.860 4.120 -0.010 0.000 0.243 320 V C 2.356 178.464 176.094 0.023 0.000 1.042 320 V CA 1.644 63.961 62.300 0.030 0.000 1.000 320 V CB -0.598 31.245 31.823 0.033 0.000 0.637 320 V HN 0.398 nan 8.190 nan 0.000 0.446 321 E N 0.526 120.735 120.200 0.015 0.000 2.086 321 E HA -0.299 4.045 4.350 -0.010 0.000 0.205 321 E C 2.118 178.727 176.600 0.015 0.000 1.027 321 E CA 2.079 58.487 56.400 0.015 0.000 0.830 321 E CB -0.346 29.359 29.700 0.008 0.000 0.751 321 E HN 0.698 nan 8.360 nan 0.000 0.456 322 N N 0.332 119.036 118.700 0.007 0.000 2.018 322 N HA -0.202 4.532 4.740 -0.010 0.000 0.196 322 N C 2.106 177.618 175.510 0.004 0.000 1.043 322 N CA 1.081 54.133 53.050 0.002 0.000 0.856 322 N CB -0.253 38.230 38.487 -0.007 0.000 1.042 322 N HN 0.086 nan 8.380 nan 0.000 0.423 323 L N 1.101 122.327 121.223 0.005 0.000 2.042 323 L HA -0.213 4.121 4.340 -0.010 0.000 0.210 323 L C 1.918 178.812 176.870 0.039 0.000 1.076 323 L CA 1.282 56.129 54.840 0.013 0.000 0.749 323 L CB -0.681 41.391 42.059 0.021 0.000 0.893 323 L HN 0.287 nan 8.230 nan 0.000 0.432 324 N N -0.141 118.584 118.700 0.041 0.000 2.028 324 N HA -0.193 4.541 4.740 -0.010 0.000 0.194 324 N C 1.909 177.451 175.510 0.052 0.000 1.050 324 N CA 1.696 54.775 53.050 0.048 0.000 0.848 324 N CB -0.157 38.355 38.487 0.042 0.000 1.038 324 N HN 0.320 nan 8.380 nan 0.000 0.423 325 S N 0.428 116.154 115.700 0.044 0.000 2.465 325 S HA -0.056 4.408 4.470 -0.010 0.000 0.241 325 S C 1.582 176.225 174.600 0.072 0.000 1.000 325 S CA 0.930 59.159 58.200 0.049 0.000 0.964 325 S CB -0.189 63.033 63.200 0.037 0.000 0.763 325 S HN 0.384 nan 8.310 nan 0.000 0.512 326 A N 0.532 123.400 122.820 0.080 0.000 2.379 326 A HA 0.629 4.943 4.320 -0.010 0.000 0.236 326 A C 1.682 179.379 177.584 0.189 0.000 1.272 326 A CA 0.248 52.374 52.037 0.148 0.000 0.886 326 A CB -1.103 17.933 19.000 0.060 0.000 0.962 326 A HN 1.325 nan 8.150 nan 0.000 0.504 327 G N -0.143 108.728 108.800 0.118 0.000 2.180 327 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.263 327 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.263 327 G C 0.196 175.159 174.900 0.104 0.000 0.989 327 G CA 0.605 45.765 45.100 0.101 0.000 0.692 327 G HN 0.554 nan 8.290 nan 0.000 0.526 328 I N 1.059 121.694 120.570 0.108 0.000 2.379 328 I HA 0.187 4.351 4.170 -0.010 0.000 0.290 328 I C 0.813 176.977 176.117 0.079 0.000 1.063 328 I CA -0.320 61.038 61.300 0.096 0.000 1.351 328 I CB 1.072 39.124 38.000 0.085 0.000 1.410 328 I HN 0.266 nan 8.210 nan 0.000 0.505 329 E N 7.040 127.287 120.200 0.079 0.000 2.217 329 E HA 0.216 4.560 4.350 -0.010 0.000 0.279 329 E C -0.622 176.037 176.600 0.099 0.000 1.068 329 E CA -0.558 55.893 56.400 0.085 0.000 0.882 329 E CB 0.738 30.490 29.700 0.087 0.000 1.039 329 E HN 0.773 nan 8.360 nan 0.000 0.418 330 C N 3.268 122.635 119.300 0.112 0.000 2.973 330 C HA 0.945 5.399 4.460 -0.010 0.000 0.329 330 C C -0.643 174.457 174.990 0.183 0.000 1.327 330 C CA -0.823 58.286 59.018 0.151 0.000 1.632 330 C CB 1.114 28.937 27.740 0.138 0.000 2.098 330 C HN 1.054 nan 8.230 nan 0.000 0.469 331 R N -0.912 119.740 120.500 0.253 0.000 2.829 331 R HA 0.740 5.074 4.340 -0.010 0.000 0.267 331 R C -3.353 173.079 176.300 0.220 0.000 1.051 331 R CA -1.335 54.899 56.100 0.222 0.000 0.927 331 R CB -0.092 30.340 30.300 0.221 0.000 1.292 331 R HN 0.377 nan 8.270 nan 0.000 0.445 332 P HA 0.192 nan 4.420 nan 0.000 0.275 332 P C -0.448 176.904 177.300 0.087 0.000 1.228 332 P CA -0.166 63.001 63.100 0.111 0.000 0.786 332 P CB 0.422 32.170 31.700 0.081 0.000 0.927 333 I N 3.711 124.344 120.570 0.105 0.000 2.576 333 I HA -0.082 4.082 4.170 -0.010 0.000 0.288 333 I C 1.150 177.273 176.117 0.010 0.000 1.126 333 I CA 0.475 61.816 61.300 0.068 0.000 1.362 333 I CB -0.651 37.426 38.000 0.129 0.000 1.419 333 I HN 0.296 nan 8.210 nan 0.000 0.533 334 V N 3.663 123.514 119.914 -0.106 0.000 0.685 334 V HA -0.451 3.663 4.120 -0.010 0.000 0.092 334 V C 1.353 177.514 176.094 0.111 0.000 0.864 334 V CA 2.262 64.564 62.300 0.003 0.000 3.115 334 V CB -1.654 30.206 31.823 0.062 0.000 0.240 334 V HN 0.942 nan 8.190 nan 0.000 0.180 335 T N -1.353 113.285 114.554 0.139 0.000 3.091 335 T HA 0.575 4.919 4.350 -0.010 0.000 0.277 335 T C 0.969 175.718 174.700 0.081 0.000 0.996 335 T CA 1.335 63.508 62.100 0.121 0.000 0.897 335 T CB 0.688 69.628 68.868 0.120 0.000 1.109 335 T HN 2.765 nan 8.240 nan 0.000 0.534 336 G N 2.485 111.334 108.800 0.081 0.000 2.498 336 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.245 336 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.245 336 G C -0.385 174.548 174.900 0.055 0.000 1.204 336 G CA -0.237 44.897 45.100 0.056 0.000 0.933 336 G HN 0.781 nan 8.290 nan 0.000 0.574 337 N N 0.910 119.612 118.700 0.003 0.000 2.402 337 N HA 0.420 5.154 4.740 -0.010 0.000 0.252 337 N C 0.979 176.426 175.510 -0.105 0.000 1.118 337 N CA 0.145 53.176 53.050 -0.031 0.000 0.945 337 N CB 0.027 38.472 38.487 -0.070 0.000 1.147 337 N HN 0.545 nan 8.380 nan 0.000 0.495 338 F N 4.136 123.961 119.950 -0.208 0.000 2.192 338 F HA -0.139 4.381 4.527 -0.011 0.000 0.301 338 F C 1.549 177.055 175.800 -0.489 0.000 1.079 338 F CA 1.240 59.030 58.000 -0.349 0.000 1.303 338 F CB 0.150 38.879 39.000 -0.452 0.000 1.024 338 F HN 0.552 nan 8.300 nan 0.000 0.494 339 L N 0.667 121.541 121.223 -0.582 0.000 2.353 339 L HA -0.191 4.144 4.340 -0.010 0.000 0.220 339 L C 2.107 178.670 176.870 -0.512 0.000 1.133 339 L CA 1.663 56.096 54.840 -0.677 0.000 0.798 339 L CB -1.484 40.220 42.059 -0.592 0.000 0.922 339 L HN 0.327 nan 8.230 nan 0.000 0.445 340 K N -0.585 119.565 120.400 -0.416 0.000 2.504 340 K HA -0.067 4.247 4.320 -0.010 0.000 0.195 340 K C 0.623 177.008 176.600 -0.358 0.000 1.036 340 K CA 0.548 56.652 56.287 -0.305 0.000 0.984 340 K CB -0.215 32.154 32.500 -0.220 0.000 0.788 340 K HN 0.191 nan 8.250 nan 0.000 0.488 341 N N 2.662 121.025 118.700 -0.562 0.000 3.245 341 N HA -0.008 4.726 4.740 -0.010 0.000 0.296 341 N C 0.200 175.482 175.510 -0.379 0.000 1.254 341 N CA 0.482 53.221 53.050 -0.519 0.000 1.190 341 N CB 0.982 39.007 38.487 -0.770 0.000 1.460 341 N HN 0.372 nan 8.380 nan 0.000 0.538 342 T N -1.305 113.100 114.554 -0.248 0.000 2.635 342 T HA -0.210 4.134 4.350 -0.010 0.000 0.267 342 T C 1.080 175.721 174.700 -0.097 0.000 1.040 342 T CA 1.387 63.393 62.100 -0.156 0.000 1.156 342 T CB -0.278 68.523 68.868 -0.111 0.000 0.863 342 T HN 0.240 nan 8.240 nan 0.000 0.430 343 D N 0.887 121.241 120.400 -0.076 0.000 2.172 343 D HA -0.081 4.553 4.640 -0.010 0.000 0.196 343 D C 2.072 178.415 176.300 0.073 0.000 0.999 343 D CA 0.998 54.988 54.000 -0.017 0.000 0.856 343 D CB -0.475 40.325 40.800 0.001 0.000 0.934 343 D HN 0.342 nan 8.370 nan 0.000 0.453 344 V N -0.154 119.812 119.914 0.087 0.000 2.685 344 V HA 0.015 4.129 4.120 -0.010 0.000 0.244 344 V C 1.878 178.211 176.094 0.399 0.000 1.054 344 V CA 0.542 63.034 62.300 0.320 0.000 1.076 344 V CB -0.174 31.805 31.823 0.259 0.000 0.725 344 V HN 0.204 nan 8.190 nan 0.000 0.467 345 L N 0.199 121.473 121.223 0.086 0.000 2.263 345 L HA -0.247 4.087 4.340 -0.010 0.000 0.216 345 L C 2.462 179.516 176.870 0.306 0.000 1.111 345 L CA 1.855 56.722 54.840 0.045 0.000 0.773 345 L CB -0.570 41.314 42.059 -0.292 0.000 0.906 345 L HN 0.359 nan 8.230 nan 0.000 0.439 346 K N -0.168 120.298 120.400 0.109 0.000 2.113 346 K HA -0.219 4.095 4.320 -0.010 0.000 0.208 346 K C 1.461 177.999 176.600 -0.102 0.000 1.047 346 K CA 1.741 57.972 56.287 -0.094 0.000 0.928 346 K CB -0.125 32.122 32.500 -0.422 0.000 0.716 346 K HN 0.286 nan 8.250 nan 0.000 0.446 347 Y N -1.141 119.309 120.300 0.250 0.000 2.471 347 Y HA 0.161 4.706 4.550 -0.009 0.000 0.286 347 Y C -0.063 175.895 175.900 0.098 0.000 1.188 347 Y CA -0.432 57.744 58.100 0.126 0.000 1.286 347 Y CB 0.119 38.580 38.460 0.003 0.000 1.072 347 Y HN -0.138 nan 8.280 nan 0.000 0.517 348 F N -0.092 120.026 119.950 0.280 0.000 2.497 348 F HA 0.329 4.849 4.527 -0.011 0.000 0.331 348 F C 0.038 176.026 175.800 0.313 0.000 1.060 348 F CA -1.641 56.551 58.000 0.321 0.000 0.989 348 F CB 0.918 40.155 39.000 0.395 0.000 1.245 348 F HN -0.272 nan 8.300 nan 0.000 0.486 349 D N 1.475 122.153 120.400 0.462 0.000 2.477 349 D HA 0.216 4.850 4.640 -0.010 0.000 0.239 349 D C -1.213 175.328 176.300 0.402 0.000 1.102 349 D CA -0.065 54.110 54.000 0.292 0.000 0.901 349 D CB -0.124 40.781 40.800 0.176 0.000 1.026 349 D HN 0.356 nan 8.370 nan 0.000 0.515 350 Y N 0.042 120.493 120.300 0.252 0.000 2.790 350 Y HA 0.838 5.382 4.550 -0.009 0.000 0.323 350 Y C -0.690 175.331 175.900 0.201 0.000 1.230 350 Y CA -1.086 57.172 58.100 0.263 0.000 1.121 350 Y CB 1.359 40.074 38.460 0.425 0.000 1.328 350 Y HN 0.048 nan 8.280 nan 0.000 0.514 351 T N 0.095 114.877 114.554 0.379 0.000 2.830 351 T HA 0.549 4.893 4.350 -0.010 0.000 0.322 351 T C -2.344 172.595 174.700 0.399 0.000 1.501 351 T CA -0.604 61.617 62.100 0.201 0.000 1.036 351 T CB 1.352 70.279 68.868 0.098 0.000 1.379 351 T HN 0.706 nan 8.240 nan 0.000 0.493 352 V N 3.765 123.837 119.914 0.264 0.000 2.378 352 V HA 0.350 4.464 4.120 -0.010 0.000 0.288 352 V C -0.157 176.037 176.094 0.166 0.000 1.016 352 V CA -0.761 61.697 62.300 0.264 0.000 0.840 352 V CB 0.817 32.747 31.823 0.179 0.000 0.994 352 V HN 0.973 nan 8.190 nan 0.000 0.431 353 H N 6.793 125.946 119.070 0.140 0.000 3.253 353 H HA 0.140 4.690 4.556 -0.010 0.000 0.250 353 H C 1.011 176.380 175.328 0.067 0.000 1.051 353 H CA 1.613 57.713 56.048 0.087 0.000 1.458 353 H CB -0.197 29.610 29.762 0.074 0.000 1.549 353 H HN 0.848 nan 8.280 nan 0.000 0.506 354 N N 3.254 121.685 118.700 -0.448 0.000 3.788 354 N HA -0.322 4.412 4.740 -0.010 0.000 0.214 354 N C -1.140 174.302 175.510 -0.114 0.000 0.294 354 N CA 2.439 55.290 53.050 -0.330 0.000 2.466 354 N CB -1.054 37.158 38.487 -0.459 0.000 1.407 354 N HN 0.920 nan 8.380 nan 0.000 0.362 355 N N -1.545 117.124 118.700 -0.051 0.000 2.859 355 N HA 0.426 5.160 4.740 -0.010 0.000 0.250 355 N C -0.933 174.597 175.510 0.034 0.000 1.341 355 N CA -0.167 52.881 53.050 -0.002 0.000 0.881 355 N CB 1.516 39.997 38.487 -0.010 0.000 1.516 355 N HN 0.773 nan 8.380 nan 0.000 0.503 356 V N -2.143 117.790 119.914 0.031 0.000 2.737 356 V HA 0.452 4.566 4.120 -0.010 0.000 0.320 356 V C -0.033 176.085 176.094 0.041 0.000 1.174 356 V CA -0.351 61.975 62.300 0.043 0.000 1.355 356 V CB -0.049 31.796 31.823 0.036 0.000 1.558 356 V HN 0.605 nan 8.190 nan 0.000 0.618 357 D N 1.758 122.183 120.400 0.042 0.000 2.149 357 D HA -0.188 4.446 4.640 -0.010 0.000 0.194 357 D C 1.886 178.240 176.300 0.091 0.000 1.001 357 D CA 2.046 56.079 54.000 0.055 0.000 0.849 357 D CB 0.046 40.868 40.800 0.037 0.000 0.939 357 D HN 0.597 nan 8.370 nan 0.000 0.449 358 N N 0.380 119.124 118.700 0.074 0.000 2.080 358 N HA -0.120 4.614 4.740 -0.010 0.000 0.189 358 N C 1.868 177.459 175.510 0.135 0.000 1.036 358 N CA 1.266 54.373 53.050 0.096 0.000 0.846 358 N CB -0.286 38.236 38.487 0.058 0.000 1.015 358 N HN 0.122 nan 8.380 nan 0.000 0.423 359 A N 1.603 124.479 122.820 0.094 0.000 1.873 359 A HA -0.231 4.083 4.320 -0.010 0.000 0.218 359 A C 2.155 179.785 177.584 0.076 0.000 1.193 359 A CA 1.844 53.929 52.037 0.080 0.000 0.629 359 A CB -0.864 18.166 19.000 0.050 0.000 0.826 359 A HN 0.323 nan 8.150 nan 0.000 0.447 360 E N -1.831 118.407 120.200 0.064 0.000 2.086 360 E HA -0.260 4.084 4.350 -0.010 0.000 0.200 360 E C 1.838 178.482 176.600 0.074 0.000 1.012 360 E CA 1.978 58.407 56.400 0.048 0.000 0.812 360 E CB -0.349 29.381 29.700 0.049 0.000 0.743 360 E HN 0.769 nan 8.360 nan 0.000 0.453 361 Y N 0.417 120.727 120.300 0.016 0.000 2.263 361 Y HA -0.113 4.431 4.550 -0.010 0.000 0.292 361 Y C 2.029 177.953 175.900 0.039 0.000 1.130 361 Y CA 1.369 59.485 58.100 0.027 0.000 1.179 361 Y CB -0.023 38.457 38.460 0.033 0.000 0.998 361 Y HN 0.107 nan 8.280 nan 0.000 0.532 362 L N -0.382 120.962 121.223 0.202 0.000 2.093 362 L HA -0.142 4.192 4.340 -0.010 0.000 0.208 362 L C 2.014 178.911 176.870 0.046 0.000 1.085 362 L CA 2.279 57.210 54.840 0.151 0.000 0.755 362 L CB -0.606 41.542 42.059 0.149 0.000 0.904 362 L HN 0.135 nan 8.230 nan 0.000 0.435 363 D N 0.222 120.637 120.400 0.025 0.000 2.133 363 D HA -0.231 4.403 4.640 -0.010 0.000 0.195 363 D C 1.966 178.245 176.300 -0.036 0.000 0.997 363 D CA 1.646 55.645 54.000 -0.001 0.000 0.840 363 D CB 0.098 40.888 40.800 -0.017 0.000 0.947 363 D HN 0.410 nan 8.370 nan 0.000 0.452 364 K N -1.019 119.323 120.400 -0.097 0.000 2.356 364 K HA 0.145 4.459 4.320 -0.010 0.000 0.195 364 K C 0.452 176.955 176.600 -0.162 0.000 1.037 364 K CA 0.248 56.457 56.287 -0.130 0.000 1.014 364 K CB 0.513 32.922 32.500 -0.151 0.000 0.815 364 K HN 0.080 nan 8.250 nan 0.000 0.507 365 N N 0.626 119.196 118.700 -0.216 0.000 2.305 365 N HA 0.089 4.823 4.740 -0.010 0.000 0.248 365 N C -0.423 175.085 175.510 -0.003 0.000 1.290 365 N CA 0.026 52.977 53.050 -0.165 0.000 0.873 365 N CB 1.792 40.065 38.487 -0.357 0.000 1.261 365 N HN 0.057 nan 8.380 nan 0.000 0.504 366 G N 0.990 109.814 108.800 0.040 0.000 2.452 366 G HA2 0.658 4.612 3.960 -0.010 0.000 0.324 366 G HA3 0.658 4.612 3.960 -0.010 0.000 0.324 366 G C -0.773 174.220 174.900 0.155 0.000 1.214 366 G CA -0.348 44.830 45.100 0.131 0.000 0.947 366 G HN 0.125 nan 8.290 nan 0.000 0.478 367 L N -0.206 121.158 121.223 0.234 0.000 2.465 367 L HA 0.939 5.273 4.340 -0.010 0.000 0.257 367 L C -1.602 175.486 176.870 0.365 0.000 0.988 367 L CA -1.385 53.619 54.840 0.273 0.000 0.827 367 L CB 2.027 44.233 42.059 0.246 0.000 1.397 367 L HN 0.524 nan 8.230 nan 0.000 0.410 368 F N 2.907 122.941 119.950 0.139 0.000 2.565 368 F HA 0.871 5.391 4.527 -0.012 0.000 0.313 368 F C -1.147 174.706 175.800 0.089 0.000 1.091 368 F CA -0.612 57.423 58.000 0.058 0.000 0.915 368 F CB 2.140 41.147 39.000 0.012 0.000 1.208 368 F HN 0.716 nan 8.300 nan 0.000 0.453 369 V N 3.354 122.911 119.914 -0.595 0.000 2.789 369 V HA 0.951 5.066 4.120 -0.010 0.000 0.311 369 V C 0.021 175.430 176.094 -1.142 0.000 1.073 369 V CA -0.167 61.824 62.300 -0.516 0.000 0.921 369 V CB 1.105 32.896 31.823 -0.054 0.000 1.009 369 V HN 1.177 nan 8.190 nan 0.000 0.426 370 G N 2.418 110.771 108.800 -0.744 0.000 2.634 370 G HA2 0.377 4.331 3.960 -0.010 0.000 0.255 370 G HA3 0.377 4.331 3.960 -0.010 0.000 0.255 370 G C -0.559 173.985 174.900 -0.594 0.000 1.205 370 G CA -0.300 44.408 45.100 -0.653 0.000 0.884 370 G HN 1.061 nan 8.290 nan 0.000 0.549 371 N N -1.338 117.041 118.700 -0.535 0.000 2.258 371 N HA 0.391 5.125 4.740 -0.010 0.000 0.299 371 N C -1.007 174.499 175.510 -0.007 0.000 1.047 371 N CA -0.620 52.160 53.050 -0.449 0.000 0.814 371 N CB 1.304 39.348 38.487 -0.738 0.000 1.413 371 N HN 0.640 nan 8.380 nan 0.000 0.478 372 H N -0.075 118.884 119.070 -0.184 0.000 2.834 372 H HA 0.221 4.773 4.556 -0.008 0.000 0.369 372 H C -0.030 175.229 175.328 -0.115 0.000 1.174 372 H CA -0.867 55.079 56.048 -0.170 0.000 1.165 372 H CB 1.825 31.501 29.762 -0.144 0.000 1.820 372 H HN 0.452 nan 8.280 nan 0.000 0.558 373 Q N 2.283 122.070 119.800 -0.020 0.000 2.344 373 Q HA 0.044 4.378 4.340 -0.010 0.000 0.212 373 Q C 0.046 176.077 176.000 0.052 0.000 0.943 373 Q CA 0.431 56.228 55.803 -0.010 0.000 0.955 373 Q CB -0.514 28.063 28.738 -0.269 0.000 1.000 373 Q HN 0.536 nan 8.270 nan 0.000 0.488 374 I N -2.415 118.174 120.570 0.032 0.000 2.785 374 I HA 0.485 4.649 4.170 -0.010 0.000 0.302 374 I C -0.397 175.674 176.117 -0.077 0.000 1.069 374 I CA -1.121 60.180 61.300 0.001 0.000 1.045 374 I CB 2.186 40.192 38.000 0.011 0.000 1.236 374 I HN 0.066 nan 8.210 nan 0.000 0.429 375 E N 5.656 125.750 120.200 -0.176 0.000 2.417 375 E HA 0.100 4.444 4.350 -0.010 0.000 0.261 375 E C -0.951 175.398 176.600 -0.418 0.000 1.000 375 E CA -0.165 55.982 56.400 -0.423 0.000 0.919 375 E CB 0.771 30.070 29.700 -0.668 0.000 0.955 375 E HN 0.784 nan 8.360 nan 0.000 0.455 376 L N 4.983 125.979 121.223 -0.379 0.000 3.017 376 L HA 0.158 4.492 4.340 -0.010 0.000 0.255 376 L C 0.619 177.486 176.870 -0.004 0.000 1.247 376 L CA -0.638 54.105 54.840 -0.161 0.000 1.038 376 L CB -0.171 41.856 42.059 -0.053 0.000 1.380 376 L HN 0.576 nan 8.230 nan 0.000 0.548 377 F N 1.039 120.904 119.950 -0.142 0.000 2.085 377 F HA -0.319 4.203 4.527 -0.008 0.000 0.299 377 F C 2.252 178.071 175.800 0.032 0.000 1.096 377 F CA 1.723 59.551 58.000 -0.286 0.000 1.227 377 F CB -0.865 37.797 39.000 -0.564 0.000 0.983 377 F HN 0.291 nan 8.300 nan 0.000 0.482 378 D N -0.449 120.082 120.400 0.217 0.000 2.117 378 D HA -0.208 4.426 4.640 -0.010 0.000 0.197 378 D C 2.179 178.602 176.300 0.204 0.000 0.987 378 D CA 1.346 55.455 54.000 0.181 0.000 0.829 378 D CB -0.100 40.754 40.800 0.089 0.000 0.961 378 D HN 0.448 nan 8.370 nan 0.000 0.460 379 E N -0.181 120.122 120.200 0.171 0.000 2.106 379 E HA -0.166 4.178 4.350 -0.010 0.000 0.192 379 E C 1.944 178.703 176.600 0.265 0.000 0.984 379 E CA 0.976 57.492 56.400 0.193 0.000 0.806 379 E CB -0.191 29.575 29.700 0.110 0.000 0.750 379 E HN 0.390 nan 8.360 nan 0.000 0.458 380 I N 1.616 122.370 120.570 0.307 0.000 2.315 380 I HA -0.227 3.937 4.170 -0.010 0.000 0.248 380 I C 1.727 178.051 176.117 0.346 0.000 1.117 380 I CA 1.245 62.775 61.300 0.383 0.000 1.404 380 I CB -0.209 38.104 38.000 0.521 0.000 1.071 380 I HN 0.104 nan 8.210 nan 0.000 0.419 381 D N -0.135 120.464 120.400 0.332 0.000 2.097 381 D HA -0.227 4.407 4.640 -0.010 0.000 0.197 381 D C 1.994 178.413 176.300 0.198 0.000 0.984 381 D CA 1.293 55.422 54.000 0.215 0.000 0.826 381 D CB -0.497 40.439 40.800 0.227 0.000 0.973 381 D HN 0.293 nan 8.370 nan 0.000 0.460 382 Y N 1.559 121.923 120.300 0.107 0.000 2.207 382 Y HA -0.149 4.394 4.550 -0.011 0.000 0.287 382 Y C 2.212 178.168 175.900 0.093 0.000 1.156 382 Y CA 0.907 59.054 58.100 0.079 0.000 1.182 382 Y CB -0.543 37.960 38.460 0.072 0.000 0.979 382 Y HN -0.058 nan 8.280 nan 0.000 0.521 383 L N -0.424 120.884 121.223 0.143 0.000 1.971 383 L HA -0.323 4.011 4.340 -0.010 0.000 0.215 383 L C 2.699 179.673 176.870 0.174 0.000 1.072 383 L CA 2.134 57.062 54.840 0.147 0.000 0.758 383 L CB -0.455 41.807 42.059 0.339 0.000 0.889 383 L HN 0.155 nan 8.230 nan 0.000 0.433 384 R N 0.267 120.853 120.500 0.143 0.000 2.096 384 R HA -0.213 4.121 4.340 -0.010 0.000 0.240 384 R C 2.113 178.312 176.300 -0.169 0.000 1.139 384 R CA 1.688 57.633 56.100 -0.258 0.000 0.952 384 R CB -0.416 29.636 30.300 -0.414 0.000 0.854 384 R HN 0.321 nan 8.270 nan 0.000 0.436 385 E N -0.377 119.752 120.200 -0.119 0.000 2.072 385 E HA -0.105 4.240 4.350 -0.010 0.000 0.191 385 E C 2.078 178.592 176.600 -0.144 0.000 0.985 385 E CA 1.363 57.693 56.400 -0.116 0.000 0.801 385 E CB -0.407 29.254 29.700 -0.065 0.000 0.750 385 E HN 0.215 nan 8.360 nan 0.000 0.452 386 V N 0.869 120.643 119.914 -0.233 0.000 2.358 386 V HA -0.155 3.959 4.120 -0.010 0.000 0.246 386 V C 1.666 177.719 176.094 -0.069 0.000 1.047 386 V CA 0.989 63.151 62.300 -0.230 0.000 1.035 386 V CB -0.254 31.349 31.823 -0.366 0.000 0.658 386 V HN 0.145 nan 8.190 nan 0.000 0.452 387 L N 0.954 122.176 121.223 -0.002 0.000 2.796 387 L HA 0.211 4.545 4.340 -0.010 0.000 0.235 387 L C 0.620 177.597 176.870 0.178 0.000 1.344 387 L CA 0.196 55.111 54.840 0.126 0.000 1.245 387 L CB -0.413 41.712 42.059 0.111 0.000 1.556 387 L HN 0.125 nan 8.230 nan 0.000 0.423 388 K N 0.000 120.443 120.400 0.072 0.000 2.780 388 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 388 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 388 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543