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 1u8v_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLMTAEQYIE SLRKLNTRVY MFGEKIENWV DHPMIRPSIN CVRMTYELAQ DATA SEQUENCE DPQYADLMTT KSNLIGKTIN RFANLHQSTD DLRKKVKMQR LLGQKTASCF DATA SEQUENCE QRCVGMDAFN AVFSTTYEID QKYGTNYHKN FTEYLKYIQE NDLIVDGAMT DATA SEQUENCE DPKGDRGLAP SAQKDPDLFL RIVEKREDGI VVRGAKAHQT GSINSHEHII DATA SEQUENCE MPTIAMTEAD KDYAVSFACP SDADGLFMIY GRQSCDTRKM EEGADIDLGN DATA SEQUENCE KQFGGQEALV VFDNVFIPND RIFLCQEYDF AGMMVERFAG YHRQSYGGCK DATA SEQUENCE VGVGDVVIGA AALAADYNGA QKASHVKDKL IEMTHLNETL YCCGIACSAE DATA SEQUENCE GYPTAAGNYQ IDLLLANVCK QNITRFPYEI VRLAEDIAGG LMVTMPSEAD DATA SEQUENCE FKSETVVGRD GETIGDFCNK FFAAAPTCTT EERMRVLRFL ENICLGASAV DATA SEQUENCE GYRTESMHGA GSPQAQRIMI ARQGNINAKK ELAKAIAGIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 4.865 126.110 121.223 0.037 0.000 2.309 2 L HA 0.575 4.915 4.340 -0.000 0.000 0.282 2 L C 0.194 177.122 176.870 0.096 0.000 1.036 2 L CA -0.569 54.319 54.840 0.081 0.000 0.806 2 L CB 1.830 43.938 42.059 0.082 0.000 1.220 2 L HN 0.732 nan 8.230 nan 0.000 0.429 3 M N 2.057 121.747 119.600 0.151 0.000 2.250 3 M HA 0.222 4.702 4.480 -0.000 0.000 0.344 3 M C 0.599 176.945 176.300 0.076 0.000 1.150 3 M CA -0.349 54.989 55.300 0.064 0.000 1.147 3 M CB 1.633 34.199 32.600 -0.056 0.000 1.498 3 M HN 0.706 nan 8.290 nan 0.000 0.461 4 T N -0.337 114.229 114.554 0.020 0.000 2.788 4 T HA 0.372 4.722 4.350 -0.000 0.000 0.287 4 T C 1.143 175.831 174.700 -0.021 0.000 1.007 4 T CA -0.276 61.847 62.100 0.038 0.000 1.005 4 T CB 0.965 69.852 68.868 0.031 0.000 1.012 4 T HN 0.709 nan 8.240 nan 0.000 0.530 5 A N 0.236 123.090 122.820 0.057 0.000 1.908 5 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 5 A C 2.321 179.936 177.584 0.052 0.000 1.181 5 A CA 1.732 53.820 52.037 0.084 0.000 0.627 5 A CB -1.067 18.019 19.000 0.143 0.000 0.818 5 A HN 0.981 nan 8.150 nan 0.000 0.445 6 E N -0.606 119.609 120.200 0.025 0.000 2.106 6 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 6 E C 2.281 178.858 176.600 -0.038 0.000 0.984 6 E CA 1.227 57.625 56.400 -0.004 0.000 0.806 6 E CB -0.136 29.563 29.700 -0.002 0.000 0.750 6 E HN 0.748 nan 8.360 nan 0.000 0.458 7 Q N -0.450 119.324 119.800 -0.044 0.000 2.167 7 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 7 Q C 1.926 177.879 176.000 -0.078 0.000 0.970 7 Q CA 1.244 57.013 55.803 -0.058 0.000 0.855 7 Q CB -0.218 28.491 28.738 -0.048 0.000 0.911 7 Q HN 0.361 nan 8.270 nan 0.000 0.438 8 Y N 1.403 121.528 120.300 -0.291 0.000 2.097 8 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 8 Y C 1.773 177.605 175.900 -0.114 0.000 1.152 8 Y CA 1.470 59.373 58.100 -0.328 0.000 1.136 8 Y CB -0.340 37.671 38.460 -0.748 0.000 0.975 8 Y HN -0.003 nan 8.280 nan 0.000 0.498 9 I N 0.275 120.618 120.570 -0.377 0.000 2.163 9 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 9 I C 2.329 178.270 176.117 -0.294 0.000 1.085 9 I CA 1.622 62.676 61.300 -0.410 0.000 1.347 9 I CB -0.456 37.430 38.000 -0.191 0.000 1.044 9 I HN 0.233 nan 8.210 nan 0.000 0.408 10 E N 0.687 120.780 120.200 -0.178 0.000 2.150 10 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 10 E C 2.364 178.899 176.600 -0.107 0.000 0.985 10 E CA 1.615 57.936 56.400 -0.131 0.000 0.814 10 E CB -0.328 29.322 29.700 -0.082 0.000 0.752 10 E HN 0.562 nan 8.360 nan 0.000 0.466 11 S N 0.747 116.400 115.700 -0.078 0.000 2.399 11 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 11 S C 2.167 176.781 174.600 0.023 0.000 1.022 11 S CA 0.713 58.927 58.200 0.024 0.000 0.983 11 S CB -0.505 62.777 63.200 0.136 0.000 0.803 11 S HN 0.197 nan 8.310 nan 0.000 0.480 12 L N 0.625 121.768 121.223 -0.134 0.000 2.141 12 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 12 L C 3.047 179.806 176.870 -0.185 0.000 1.094 12 L CA 1.136 55.887 54.840 -0.149 0.000 0.763 12 L CB -0.428 41.430 42.059 -0.335 0.000 0.908 12 L HN 0.293 nan 8.230 nan 0.000 0.437 13 R N 0.216 120.574 120.500 -0.237 0.000 2.189 13 R HA -0.132 4.208 4.340 -0.000 0.000 0.223 13 R C 1.971 178.211 176.300 -0.100 0.000 1.092 13 R CA 0.890 56.848 56.100 -0.236 0.000 0.989 13 R CB -0.089 30.086 30.300 -0.208 0.000 0.876 13 R HN 0.327 nan 8.270 nan 0.000 0.457 14 K N 0.168 120.551 120.400 -0.029 0.000 2.365 14 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 14 K C 0.359 177.006 176.600 0.079 0.000 1.042 14 K CA 0.206 56.508 56.287 0.025 0.000 0.987 14 K CB 0.219 32.743 32.500 0.040 0.000 0.779 14 K HN 0.056 nan 8.250 nan 0.000 0.484 15 L N 1.753 123.053 121.223 0.129 0.000 2.452 15 L HA 0.052 4.392 4.340 -0.000 0.000 0.267 15 L C 0.634 177.625 176.870 0.201 0.000 1.188 15 L CA -0.276 54.681 54.840 0.195 0.000 0.821 15 L CB 0.387 42.617 42.059 0.286 0.000 1.102 15 L HN 0.130 nan 8.230 nan 0.000 0.470 16 N N 0.573 119.375 118.700 0.170 0.000 2.327 16 N HA 0.049 4.789 4.740 -0.000 0.000 0.231 16 N C -0.242 175.353 175.510 0.141 0.000 1.130 16 N CA -0.029 53.109 53.050 0.147 0.000 0.845 16 N CB 0.047 38.593 38.487 0.099 0.000 1.073 16 N HN 0.589 nan 8.380 nan 0.000 0.496 17 T N 1.368 116.031 114.554 0.182 0.000 2.946 17 T HA 0.010 4.360 4.350 -0.000 0.000 0.312 17 T C 0.830 175.494 174.700 -0.060 0.000 1.066 17 T CA 0.336 62.453 62.100 0.027 0.000 1.138 17 T CB 0.766 69.569 68.868 -0.109 0.000 1.014 17 T HN 0.088 nan 8.240 nan 0.000 0.544 18 R N 1.948 122.388 120.500 -0.101 0.000 2.215 18 R HA 0.493 4.833 4.340 -0.000 0.000 0.337 18 R C -1.025 175.098 176.300 -0.295 0.000 1.010 18 R CA -0.530 55.468 56.100 -0.170 0.000 0.871 18 R CB 0.885 31.197 30.300 0.020 0.000 1.134 18 R HN 0.342 nan 8.270 nan 0.000 0.477 19 V N 4.643 124.249 119.914 -0.513 0.000 2.487 19 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 19 V C -0.962 174.819 176.094 -0.522 0.000 1.028 19 V CA -0.889 61.150 62.300 -0.434 0.000 0.860 19 V CB 1.159 32.680 31.823 -0.504 0.000 0.991 19 V HN 0.585 nan 8.190 nan 0.000 0.427 20 Y N 4.269 124.560 120.300 -0.015 0.000 2.409 20 Y HA 0.788 5.338 4.550 0.000 0.000 0.343 20 Y C 0.032 175.932 175.900 -0.001 0.000 0.973 20 Y CA -0.775 57.325 58.100 0.000 0.000 1.064 20 Y CB 2.139 40.608 38.460 0.015 0.000 1.207 20 Y HN 0.563 nan 8.280 nan 0.000 0.452 21 M N 3.753 123.435 119.600 0.137 0.000 2.322 21 M HA 0.344 4.824 4.480 -0.000 0.000 0.285 21 M C -1.453 174.940 176.300 0.155 0.000 1.119 21 M CA -0.513 54.808 55.300 0.035 0.000 0.953 21 M CB 0.974 33.503 32.600 -0.119 0.000 1.701 21 M HN 0.771 nan 8.290 nan 0.000 0.479 22 F N 3.139 123.153 119.950 0.107 0.000 3.093 22 F HA -0.183 4.344 4.527 -0.000 0.000 0.287 22 F C 1.114 176.959 175.800 0.076 0.000 0.882 22 F CA 1.774 59.825 58.000 0.086 0.000 1.063 22 F CB -2.114 36.928 39.000 0.070 0.000 1.097 22 F HN 1.054 nan 8.300 nan 0.000 0.604 23 G N -0.754 108.148 108.800 0.169 0.000 2.176 23 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 23 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 23 G C 0.012 175.005 174.900 0.154 0.000 0.979 23 G CA 0.285 45.460 45.100 0.126 0.000 0.641 23 G HN 0.536 nan 8.290 nan 0.000 0.530 24 E N -0.485 119.839 120.200 0.207 0.000 2.312 24 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 24 E C -0.242 176.499 176.600 0.236 0.000 0.894 24 E CA -0.994 55.528 56.400 0.203 0.000 0.773 24 E CB 1.772 31.560 29.700 0.146 0.000 1.241 24 E HN 0.178 nan 8.360 nan 0.000 0.432 25 K N 2.368 122.878 120.400 0.184 0.000 2.368 25 K HA 0.160 4.480 4.320 -0.000 0.000 0.282 25 K C -0.533 176.028 176.600 -0.065 0.000 1.035 25 K CA -0.358 55.867 56.287 -0.103 0.000 0.973 25 K CB 0.438 32.864 32.500 -0.123 0.000 0.957 25 K HN 0.331 nan 8.250 nan 0.000 0.474 26 I N 5.170 125.674 120.570 -0.111 0.000 2.291 26 I HA 0.062 4.232 4.170 -0.000 0.000 0.290 26 I C 1.062 177.239 176.117 0.099 0.000 1.050 26 I CA -0.033 61.277 61.300 0.017 0.000 1.245 26 I CB 0.998 38.998 38.000 0.000 0.000 1.405 26 I HN 0.775 nan 8.210 nan 0.000 0.478 27 E N 3.567 123.821 120.200 0.090 0.000 2.076 27 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 27 E C 0.766 177.418 176.600 0.087 0.000 0.979 27 E CA 1.017 57.474 56.400 0.094 0.000 0.807 27 E CB 0.164 29.890 29.700 0.042 0.000 0.761 27 E HN 0.447 nan 8.360 nan 0.000 0.454 28 N N 1.617 120.345 118.700 0.047 0.000 3.131 28 N HA -0.016 4.724 4.740 -0.000 0.000 0.312 28 N C 0.869 176.353 175.510 -0.043 0.000 1.433 28 N CA -0.294 52.715 53.050 -0.070 0.000 1.141 28 N CB -0.258 38.196 38.487 -0.054 0.000 1.431 28 N HN 0.240 nan 8.380 nan 0.000 0.523 29 W N 0.121 121.420 121.300 -0.003 0.000 2.465 29 W HA -0.026 4.634 4.660 0.000 0.000 0.268 29 W C 0.596 177.130 176.519 0.026 0.000 1.242 29 W CA 0.090 57.440 57.345 0.007 0.000 1.248 29 W CB -1.017 28.415 29.460 -0.046 0.000 1.118 29 W HN -0.023 nan 8.180 nan 0.000 0.587 30 V N 2.256 121.821 119.914 -0.583 0.000 2.469 30 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 30 V C 1.506 177.519 176.094 -0.135 0.000 1.064 30 V CA 2.364 64.394 62.300 -0.450 0.000 1.066 30 V CB -0.737 30.688 31.823 -0.664 0.000 0.667 30 V HN 0.071 nan 8.190 nan 0.000 0.461 31 D N -2.407 117.939 120.400 -0.091 0.000 2.395 31 D HA 0.068 4.708 4.640 -0.000 0.000 0.213 31 D C 0.726 177.048 176.300 0.037 0.000 1.110 31 D CA -0.073 53.909 54.000 -0.030 0.000 0.835 31 D CB -0.084 40.679 40.800 -0.062 0.000 0.965 31 D HN 0.434 nan 8.370 nan 0.000 0.505 32 H N 1.952 121.032 119.070 0.017 0.000 2.803 32 H HA 0.045 4.601 4.556 -0.000 0.000 0.330 32 H C -1.629 173.718 175.328 0.031 0.000 1.057 32 H CA -1.052 55.015 56.048 0.031 0.000 1.458 32 H CB 1.865 31.663 29.762 0.060 0.000 1.470 32 H HN -0.183 nan 8.280 nan 0.000 0.560 33 P HA -0.092 nan 4.420 nan 0.000 0.220 33 P C 1.274 178.645 177.300 0.118 0.000 1.148 33 P CA 1.324 64.408 63.100 -0.026 0.000 0.803 33 P CB 0.142 31.772 31.700 -0.117 0.000 0.782 34 M N -2.288 117.496 119.600 0.307 0.000 2.556 34 M HA 0.088 4.568 4.480 -0.000 0.000 0.245 34 M C 1.395 177.820 176.300 0.210 0.000 1.128 34 M CA 1.009 56.455 55.300 0.243 0.000 1.069 34 M CB -0.088 32.621 32.600 0.182 0.000 1.469 34 M HN -0.066 nan 8.290 nan 0.000 0.494 35 I N -1.950 118.763 120.570 0.239 0.000 3.971 35 I HA 0.026 4.196 4.170 -0.000 0.000 0.303 35 I C 2.229 178.480 176.117 0.223 0.000 1.233 35 I CA 0.014 61.447 61.300 0.221 0.000 1.346 35 I CB -0.033 38.100 38.000 0.223 0.000 1.273 35 I HN 0.070 nan 8.210 nan 0.000 0.448 36 R N 2.309 122.924 120.500 0.191 0.000 2.139 36 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 36 R C -0.875 175.519 176.300 0.157 0.000 1.145 36 R CA 2.011 58.201 56.100 0.150 0.000 0.976 36 R CB -1.593 28.761 30.300 0.090 0.000 0.866 36 R HN 0.178 nan 8.270 nan 0.000 0.449 37 P HA -0.047 nan 4.420 nan 0.000 0.216 37 P C 1.008 178.452 177.300 0.240 0.000 1.150 37 P CA 1.471 64.677 63.100 0.177 0.000 0.837 37 P CB -0.041 31.755 31.700 0.159 0.000 0.786 38 S N -0.656 115.180 115.700 0.227 0.000 2.370 38 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 38 S C 1.860 176.614 174.600 0.257 0.000 1.033 38 S CA 1.157 59.493 58.200 0.227 0.000 1.011 38 S CB -1.081 62.243 63.200 0.208 0.000 0.852 38 S HN 0.130 nan 8.310 nan 0.000 0.457 39 I N 1.941 122.674 120.570 0.271 0.000 2.252 39 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 39 I C 2.020 178.349 176.117 0.353 0.000 1.102 39 I CA 0.871 62.367 61.300 0.326 0.000 1.385 39 I CB -0.472 37.666 38.000 0.229 0.000 1.064 39 I HN 0.217 nan 8.210 nan 0.000 0.414 40 N N 0.252 119.132 118.700 0.300 0.000 2.205 40 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 40 N C 1.875 177.661 175.510 0.460 0.000 1.015 40 N CA 1.232 54.495 53.050 0.354 0.000 0.862 40 N CB -0.740 37.919 38.487 0.286 0.000 0.986 40 N HN 0.400 nan 8.380 nan 0.000 0.429 41 C N 0.102 119.653 119.300 0.419 0.000 2.453 41 C HA 0.022 4.482 4.460 -0.000 0.000 0.277 41 C C 2.704 177.759 174.990 0.109 0.000 1.262 41 C CA 0.385 59.538 59.018 0.225 0.000 1.718 41 C CB -0.870 27.011 27.740 0.235 0.000 2.031 41 C HN 0.213 nan 8.230 nan 0.000 0.480 42 V N 1.790 121.788 119.914 0.139 0.000 2.407 42 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 42 V C 2.595 178.676 176.094 -0.022 0.000 1.055 42 V CA 2.254 64.558 62.300 0.006 0.000 1.049 42 V CB -0.969 30.855 31.823 0.001 0.000 0.662 42 V HN 0.626 nan 8.190 nan 0.000 0.455 43 R N -0.027 120.579 120.500 0.177 0.000 2.159 43 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 43 R C 2.126 178.537 176.300 0.185 0.000 1.131 43 R CA 1.538 57.802 56.100 0.274 0.000 0.982 43 R CB -0.230 30.296 30.300 0.378 0.000 0.868 43 R HN 0.298 nan 8.270 nan 0.000 0.453 44 M N 1.113 120.757 119.600 0.073 0.000 2.279 44 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 44 M C 2.186 178.430 176.300 -0.094 0.000 1.062 44 M CA 2.061 57.346 55.300 -0.025 0.000 1.099 44 M CB -0.983 31.502 32.600 -0.192 0.000 1.394 44 M HN 0.385 nan 8.290 nan 0.000 0.426 45 T N -2.283 112.161 114.554 -0.183 0.000 2.915 45 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 45 T C 1.674 176.248 174.700 -0.210 0.000 1.071 45 T CA 1.035 62.978 62.100 -0.263 0.000 1.132 45 T CB -0.562 67.976 68.868 -0.551 0.000 0.878 45 T HN 0.298 nan 8.240 nan 0.000 0.479 46 Y N 1.479 121.719 120.300 -0.101 0.000 2.269 46 Y HA 0.190 4.740 4.550 -0.000 0.000 0.294 46 Y C 2.750 178.653 175.900 0.005 0.000 1.120 46 Y CA 0.873 58.950 58.100 -0.038 0.000 1.159 46 Y CB -0.353 38.088 38.460 -0.032 0.000 1.024 46 Y HN 0.311 nan 8.280 nan 0.000 0.532 47 E N 0.750 121.057 120.200 0.179 0.000 2.058 47 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 47 E C 1.882 178.540 176.600 0.097 0.000 0.997 47 E CA 1.641 58.116 56.400 0.125 0.000 0.801 47 E CB -0.383 29.385 29.700 0.114 0.000 0.746 47 E HN 0.448 nan 8.360 nan 0.000 0.450 48 L N 0.262 121.515 121.223 0.050 0.000 2.191 48 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 48 L C 2.536 179.465 176.870 0.098 0.000 1.103 48 L CA 0.812 55.686 54.840 0.057 0.000 0.769 48 L CB -0.363 41.637 42.059 -0.097 0.000 0.908 48 L HN 0.238 nan 8.230 nan 0.000 0.438 49 A N -1.041 121.822 122.820 0.072 0.000 2.119 49 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 49 A C 2.130 179.763 177.584 0.083 0.000 1.153 49 A CA 0.774 52.856 52.037 0.074 0.000 0.692 49 A CB -0.123 18.910 19.000 0.055 0.000 0.799 49 A HN 0.336 nan 8.150 nan 0.000 0.458 50 Q N 0.163 120.019 119.800 0.093 0.000 2.432 50 Q HA -0.004 4.336 4.340 -0.000 0.000 0.205 50 Q C -0.233 175.811 176.000 0.073 0.000 0.945 50 Q CA 0.342 56.192 55.803 0.080 0.000 0.924 50 Q CB -0.066 28.722 28.738 0.083 0.000 1.016 50 Q HN 0.617 nan 8.270 nan 0.000 0.503 51 D N 1.250 121.709 120.400 0.098 0.000 2.295 51 D HA 0.076 4.716 4.640 -0.000 0.000 0.248 51 D C -1.754 174.565 176.300 0.033 0.000 1.154 51 D CA -2.124 51.923 54.000 0.078 0.000 0.857 51 D CB 1.666 42.558 40.800 0.153 0.000 1.117 51 D HN -0.120 nan 8.370 nan 0.000 0.468 52 P HA -0.157 nan 4.420 nan 0.000 0.222 52 P C 1.136 178.382 177.300 -0.089 0.000 1.147 52 P CA 1.061 64.141 63.100 -0.033 0.000 0.790 52 P CB 0.031 31.709 31.700 -0.036 0.000 0.780 53 Q N -1.749 117.935 119.800 -0.193 0.000 2.297 53 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 53 Q C 0.954 176.712 176.000 -0.404 0.000 0.962 53 Q CA 1.271 56.859 55.803 -0.360 0.000 0.879 53 Q CB -0.614 27.779 28.738 -0.575 0.000 0.947 53 Q HN 0.235 nan 8.270 nan 0.000 0.462 54 Y N -0.302 119.990 120.300 -0.013 0.000 2.445 54 Y HA 0.475 5.025 4.550 0.000 0.000 0.247 54 Y C 2.294 178.183 175.900 -0.019 0.000 1.129 54 Y CA -0.330 57.758 58.100 -0.020 0.000 1.251 54 Y CB 0.086 38.532 38.460 -0.023 0.000 1.176 54 Y HN 0.213 nan 8.280 nan 0.000 0.522 55 A N 0.388 123.270 122.820 0.103 0.000 1.948 55 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 55 A C 1.797 179.405 177.584 0.040 0.000 1.177 55 A CA 2.375 54.450 52.037 0.064 0.000 0.636 55 A CB -0.546 18.475 19.000 0.034 0.000 0.815 55 A HN 0.304 nan 8.150 nan 0.000 0.449 56 D N -0.764 119.654 120.400 0.030 0.000 2.117 56 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 56 D C 1.748 178.055 176.300 0.012 0.000 0.987 56 D CA 1.128 55.137 54.000 0.014 0.000 0.829 56 D CB -0.328 40.475 40.800 0.006 0.000 0.961 56 D HN 0.355 nan 8.370 nan 0.000 0.460 57 L N 0.009 121.250 121.223 0.030 0.000 2.217 57 L HA 0.031 4.371 4.340 -0.000 0.000 0.211 57 L C 1.717 178.573 176.870 -0.024 0.000 1.107 57 L CA 1.207 56.050 54.840 0.006 0.000 0.783 57 L CB -0.184 41.892 42.059 0.029 0.000 0.919 57 L HN -0.047 nan 8.230 nan 0.000 0.442 58 M N -1.032 118.571 119.600 0.005 0.000 2.509 58 M HA 0.182 4.662 4.480 -0.000 0.000 0.250 58 M C 0.610 176.906 176.300 -0.007 0.000 1.132 58 M CA 0.506 55.803 55.300 -0.006 0.000 1.080 58 M CB -0.964 31.657 32.600 0.034 0.000 1.408 58 M HN 0.426 nan 8.290 nan 0.000 0.484 59 T N -3.046 111.503 114.554 -0.008 0.000 2.883 59 T HA 0.670 5.020 4.350 -0.000 0.000 0.296 59 T C -0.458 174.229 174.700 -0.022 0.000 1.117 59 T CA -0.620 61.474 62.100 -0.010 0.000 1.006 59 T CB 3.240 72.111 68.868 0.005 0.000 1.191 59 T HN 0.009 nan 8.240 nan 0.000 0.508 60 T N -0.205 114.333 114.554 -0.027 0.000 2.827 60 T HA 0.491 4.841 4.350 -0.000 0.000 0.328 60 T C -1.824 172.855 174.700 -0.034 0.000 1.598 60 T CA -0.792 61.288 62.100 -0.033 0.000 1.043 60 T CB 1.840 70.681 68.868 -0.045 0.000 1.447 60 T HN 0.939 nan 8.240 nan 0.000 0.491 61 K N 1.748 122.128 120.400 -0.033 0.000 2.297 61 K HA 0.521 4.841 4.320 -0.000 0.000 0.286 61 K C -0.132 176.443 176.600 -0.043 0.000 1.053 61 K CA -0.197 56.070 56.287 -0.033 0.000 0.940 61 K CB 0.804 33.288 32.500 -0.026 0.000 1.019 61 K HN 0.470 nan 8.250 nan 0.000 0.475 62 S N 3.805 119.476 115.700 -0.049 0.000 2.499 62 S HA 0.116 4.586 4.470 -0.000 0.000 0.275 62 S C 0.687 175.257 174.600 -0.051 0.000 1.257 62 S CA -0.636 57.526 58.200 -0.063 0.000 1.050 62 S CB 0.402 63.557 63.200 -0.075 0.000 0.937 62 S HN 0.694 nan 8.310 nan 0.000 0.490 63 N N 3.521 122.190 118.700 -0.052 0.000 2.309 63 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 63 N C 1.389 176.882 175.510 -0.030 0.000 1.018 63 N CA 0.613 53.644 53.050 -0.032 0.000 0.876 63 N CB -0.470 38.003 38.487 -0.022 0.000 0.972 63 N HN 0.622 nan 8.380 nan 0.000 0.434 64 L N 0.992 122.183 121.223 -0.053 0.000 2.044 64 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 64 L C 1.691 178.534 176.870 -0.045 0.000 1.075 64 L CA 1.401 56.212 54.840 -0.050 0.000 0.747 64 L CB -0.193 41.811 42.059 -0.091 0.000 0.903 64 L HN 0.242 nan 8.230 nan 0.000 0.435 65 I N -5.283 115.254 120.570 -0.055 0.000 4.139 65 I HA 0.499 4.669 4.170 -0.000 0.000 0.335 65 I C 1.290 177.387 176.117 -0.033 0.000 1.327 65 I CA 0.389 61.662 61.300 -0.046 0.000 1.112 65 I CB 0.062 38.025 38.000 -0.062 0.000 1.058 65 I HN 0.228 nan 8.210 nan 0.000 0.396 66 G N 2.071 110.853 108.800 -0.031 0.000 2.176 66 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 66 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 66 G C -0.100 174.787 174.900 -0.022 0.000 1.024 66 G CA 0.487 45.574 45.100 -0.022 0.000 0.755 66 G HN 0.583 nan 8.290 nan 0.000 0.507 67 K N -0.769 119.615 120.400 -0.028 0.000 2.480 67 K HA 0.615 4.935 4.320 -0.000 0.000 0.258 67 K C -0.220 176.364 176.600 -0.027 0.000 0.990 67 K CA -0.852 55.421 56.287 -0.024 0.000 0.857 67 K CB 1.324 33.809 32.500 -0.025 0.000 1.384 67 K HN 0.015 nan 8.250 nan 0.000 0.446 68 T N 2.206 116.748 114.554 -0.020 0.000 2.870 68 T HA 0.291 4.641 4.350 -0.000 0.000 0.300 68 T C 0.239 174.927 174.700 -0.020 0.000 0.989 68 T CA -0.113 61.976 62.100 -0.018 0.000 1.139 68 T CB -0.321 68.541 68.868 -0.009 0.000 0.920 68 T HN 0.447 nan 8.240 nan 0.000 0.537 69 I N 0.557 121.112 120.570 -0.025 0.000 3.108 69 I HA 0.598 4.768 4.170 -0.000 0.000 0.312 69 I C 0.041 176.150 176.117 -0.012 0.000 1.095 69 I CA -1.397 59.888 61.300 -0.025 0.000 1.000 69 I CB 1.619 39.592 38.000 -0.045 0.000 1.229 69 I HN 0.289 nan 8.210 nan 0.000 0.454 70 N N 2.186 120.886 118.700 -0.001 0.000 2.492 70 N HA 0.035 4.775 4.740 -0.000 0.000 0.262 70 N C 0.763 176.282 175.510 0.014 0.000 1.202 70 N CA 0.260 53.320 53.050 0.016 0.000 0.926 70 N CB 1.273 39.765 38.487 0.008 0.000 1.078 70 N HN 0.778 nan 8.380 nan 0.000 0.454 71 R N 3.130 123.619 120.500 -0.017 0.000 2.193 71 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 71 R C 1.025 177.258 176.300 -0.112 0.000 1.110 71 R CA 1.214 57.258 56.100 -0.093 0.000 0.988 71 R CB -0.129 30.079 30.300 -0.154 0.000 0.871 71 R HN 0.567 nan 8.270 nan 0.000 0.458 72 F N -0.121 119.794 119.950 -0.059 0.000 2.722 72 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 72 F C 1.743 177.545 175.800 0.004 0.000 1.175 72 F CA 0.933 58.901 58.000 -0.052 0.000 1.462 72 F CB 0.250 39.200 39.000 -0.084 0.000 1.111 72 F HN 0.135 nan 8.300 nan 0.000 0.592 73 A N -1.203 121.714 122.820 0.161 0.000 2.508 73 A HA 0.194 4.514 4.320 -0.000 0.000 0.257 73 A C 0.379 178.004 177.584 0.069 0.000 1.226 73 A CA -0.291 51.880 52.037 0.223 0.000 0.947 73 A CB -0.338 18.732 19.000 0.117 0.000 1.079 73 A HN 0.185 nan 8.150 nan 0.000 0.531 74 N N 0.300 118.969 118.700 -0.052 0.000 2.498 74 N HA 0.478 5.218 4.740 -0.000 0.000 0.287 74 N C -0.640 174.689 175.510 -0.303 0.000 1.097 74 N CA -0.221 52.734 53.050 -0.159 0.000 0.973 74 N CB 0.497 38.891 38.487 -0.155 0.000 1.153 74 N HN 0.220 nan 8.380 nan 0.000 0.472 75 L N 4.006 125.047 121.223 -0.304 0.000 2.313 75 L HA 0.193 4.533 4.340 -0.000 0.000 0.282 75 L C 0.329 177.011 176.870 -0.313 0.000 1.092 75 L CA -0.668 53.934 54.840 -0.396 0.000 0.831 75 L CB 0.306 42.076 42.059 -0.480 0.000 1.159 75 L HN 0.479 nan 8.230 nan 0.000 0.442 76 H N 4.457 123.475 119.070 -0.087 0.000 2.964 76 H HA 0.014 4.570 4.556 -0.000 0.000 0.328 76 H C 0.196 175.533 175.328 0.014 0.000 1.030 76 H CA 0.098 56.122 56.048 -0.041 0.000 1.445 76 H CB 0.995 30.765 29.762 0.012 0.000 1.449 76 H HN 0.568 nan 8.280 nan 0.000 0.581 77 Q N 1.436 121.263 119.800 0.045 0.000 2.247 77 Q HA 0.135 4.475 4.340 -0.000 0.000 0.211 77 Q C 0.095 175.883 176.000 -0.354 0.000 0.861 77 Q CA -0.068 55.732 55.803 -0.006 0.000 0.949 77 Q CB 0.792 29.512 28.738 -0.031 0.000 1.115 77 Q HN 0.745 nan 8.270 nan 0.000 0.507 78 S N -2.190 113.079 115.700 -0.719 0.000 2.627 78 S HA 0.155 4.625 4.470 -0.000 0.000 0.268 78 S C 0.658 174.821 174.600 -0.728 0.000 1.130 78 S CA -0.055 57.461 58.200 -1.140 0.000 0.819 78 S CB 0.607 63.508 63.200 -0.499 0.000 1.100 78 S HN 0.054 nan 8.310 nan 0.000 0.465 79 T N -1.775 112.479 114.554 -0.499 0.000 2.995 79 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 79 T C 0.950 175.555 174.700 -0.157 0.000 1.091 79 T CA 1.657 63.648 62.100 -0.181 0.000 1.128 79 T CB -0.753 68.084 68.868 -0.051 0.000 0.891 79 T HN 0.532 nan 8.240 nan 0.000 0.492 80 D N 1.825 122.126 120.400 -0.165 0.000 2.123 80 D HA -0.081 4.559 4.640 -0.000 0.000 0.196 80 D C 1.854 178.088 176.300 -0.110 0.000 0.992 80 D CA 1.110 55.041 54.000 -0.116 0.000 0.833 80 D CB -0.473 40.266 40.800 -0.102 0.000 0.954 80 D HN 0.357 nan 8.370 nan 0.000 0.455 81 D N -0.114 120.209 120.400 -0.128 0.000 2.144 81 D HA -0.088 4.553 4.640 -0.000 0.000 0.199 81 D C 2.262 178.495 176.300 -0.113 0.000 0.984 81 D CA 0.395 54.354 54.000 -0.069 0.000 0.834 81 D CB -0.220 40.581 40.800 0.001 0.000 0.955 81 D HN 0.240 nan 8.370 nan 0.000 0.465 82 L N 0.113 121.215 121.223 -0.202 0.000 2.093 82 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 82 L C 2.519 179.285 176.870 -0.173 0.000 1.085 82 L CA 0.953 55.623 54.840 -0.283 0.000 0.755 82 L CB -0.191 41.727 42.059 -0.235 0.000 0.904 82 L HN -0.048 nan 8.230 nan 0.000 0.435 83 R N 0.236 120.660 120.500 -0.126 0.000 2.092 83 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 83 R C 2.284 178.543 176.300 -0.068 0.000 1.119 83 R CA 1.027 57.070 56.100 -0.096 0.000 0.970 83 R CB -0.185 30.066 30.300 -0.081 0.000 0.864 83 R HN 0.331 nan 8.270 nan 0.000 0.440 84 K N 0.921 121.281 120.400 -0.067 0.000 2.097 84 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 84 K C 2.096 178.652 176.600 -0.073 0.000 1.049 84 K CA 1.161 57.416 56.287 -0.054 0.000 0.933 84 K CB -0.088 32.379 32.500 -0.054 0.000 0.717 84 K HN 0.094 nan 8.250 nan 0.000 0.442 85 K N 1.306 121.651 120.400 -0.092 0.000 2.032 85 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 85 K C 1.961 178.512 176.600 -0.081 0.000 1.048 85 K CA 1.457 57.674 56.287 -0.116 0.000 0.927 85 K CB -0.052 32.392 32.500 -0.092 0.000 0.712 85 K HN -0.061 nan 8.250 nan 0.000 0.441 86 V N 1.841 121.729 119.914 -0.045 0.000 2.343 86 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 86 V C 2.254 178.398 176.094 0.084 0.000 1.051 86 V CA 1.957 64.270 62.300 0.022 0.000 1.036 86 V CB -0.405 31.413 31.823 -0.008 0.000 0.654 86 V HN 0.376 nan 8.190 nan 0.000 0.451 87 K N -0.448 119.993 120.400 0.068 0.000 2.057 87 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 87 K C 2.203 178.809 176.600 0.011 0.000 1.049 87 K CA 1.843 58.182 56.287 0.086 0.000 0.931 87 K CB -0.287 32.256 32.500 0.072 0.000 0.714 87 K HN 0.437 nan 8.250 nan 0.000 0.440 88 M N 1.192 120.764 119.600 -0.047 0.000 2.117 88 M HA -0.270 4.210 4.480 -0.000 0.000 0.262 88 M C 1.895 178.142 176.300 -0.089 0.000 1.065 88 M CA 1.735 56.967 55.300 -0.113 0.000 1.114 88 M CB 0.043 32.513 32.600 -0.217 0.000 1.361 88 M HN 0.107 nan 8.290 nan 0.000 0.408 89 Q N -0.490 119.319 119.800 0.014 0.000 2.119 89 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 89 Q C 2.173 178.275 176.000 0.170 0.000 0.972 89 Q CA 1.455 57.382 55.803 0.206 0.000 0.847 89 Q CB -0.201 28.714 28.738 0.295 0.000 0.903 89 Q HN 0.551 nan 8.270 nan 0.000 0.433 90 R N 0.564 121.126 120.500 0.103 0.000 2.081 90 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 90 R C 2.240 178.518 176.300 -0.038 0.000 1.131 90 R CA 1.026 57.161 56.100 0.058 0.000 0.960 90 R CB -0.256 30.062 30.300 0.029 0.000 0.856 90 R HN 0.223 nan 8.270 nan 0.000 0.436 91 L N 0.861 122.027 121.223 -0.095 0.000 1.990 91 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 91 L C 2.005 178.708 176.870 -0.279 0.000 1.072 91 L CA 1.773 56.498 54.840 -0.192 0.000 0.755 91 L CB -0.575 41.342 42.059 -0.236 0.000 0.889 91 L HN 0.228 nan 8.230 nan 0.000 0.432 92 L N -0.276 120.707 121.223 -0.400 0.000 2.131 92 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 92 L C 2.517 179.118 176.870 -0.448 0.000 1.092 92 L CA 1.772 56.196 54.840 -0.694 0.000 0.759 92 L CB -2.183 38.902 42.059 -1.623 0.000 0.903 92 L HN 0.537 nan 8.230 nan 0.000 0.435 93 G N -1.163 107.587 108.800 -0.083 0.000 2.422 93 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 93 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 93 G C 1.502 176.410 174.900 0.014 0.000 1.140 93 G CA 0.130 45.322 45.100 0.152 0.000 0.775 93 G HN 0.416 nan 8.290 nan 0.000 0.545 94 Q N 0.014 119.781 119.800 -0.055 0.000 2.119 94 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 94 Q C 2.336 178.280 176.000 -0.093 0.000 0.972 94 Q CA 0.881 56.643 55.803 -0.069 0.000 0.847 94 Q CB -0.018 28.669 28.738 -0.084 0.000 0.903 94 Q HN 0.244 nan 8.270 nan 0.000 0.433 95 K N -0.201 120.101 120.400 -0.162 0.000 2.296 95 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 95 K C 1.866 178.328 176.600 -0.230 0.000 1.048 95 K CA 1.490 57.668 56.287 -0.182 0.000 0.966 95 K CB 0.291 32.630 32.500 -0.269 0.000 0.754 95 K HN 0.365 nan 8.250 nan 0.000 0.466 96 T N -4.010 110.389 114.554 -0.258 0.000 2.954 96 T HA 0.358 4.708 4.350 -0.000 0.000 0.252 96 T C 0.990 175.728 174.700 0.063 0.000 0.983 96 T CA 0.503 62.392 62.100 -0.351 0.000 0.941 96 T CB 0.352 68.914 68.868 -0.509 0.000 1.141 96 T HN 0.075 nan 8.240 nan 0.000 0.500 97 A N 0.257 123.135 122.820 0.098 0.000 2.799 97 A HA -0.013 4.307 4.320 -0.000 0.000 0.287 97 A C 0.665 178.360 177.584 0.186 0.000 1.484 97 A CA 1.139 53.282 52.037 0.176 0.000 0.813 97 A CB -2.158 17.029 19.000 0.312 0.000 1.009 97 A HN 1.050 nan 8.150 nan 0.000 0.545 98 S N -2.881 112.931 115.700 0.188 0.000 2.790 98 S HA 0.560 5.030 4.470 -0.000 0.000 0.292 98 S C -0.195 174.497 174.600 0.153 0.000 1.197 98 S CA 0.229 58.533 58.200 0.173 0.000 0.851 98 S CB 1.344 64.664 63.200 0.201 0.000 1.217 98 S HN 1.608 nan 8.310 nan 0.000 0.526 99 C N 3.350 122.693 119.300 0.072 0.000 2.349 99 C HA 0.583 5.043 4.460 -0.000 0.000 0.348 99 C C 1.083 176.032 174.990 -0.068 0.000 1.223 99 C CA -0.605 58.362 59.018 -0.084 0.000 1.746 99 C CB -2.423 25.293 27.740 -0.042 0.000 2.360 99 C HN 0.696 nan 8.230 nan 0.000 0.533 100 F N 3.145 123.095 119.950 -0.000 0.000 2.692 100 F HA 0.314 4.841 4.527 0.000 0.000 0.303 100 F C 1.396 177.123 175.800 -0.121 0.000 1.114 100 F CA -0.162 57.792 58.000 -0.076 0.000 1.361 100 F CB -0.971 37.947 39.000 -0.137 0.000 1.063 100 F HN 0.695 nan 8.300 nan 0.000 0.550 101 Q N -0.161 119.497 119.800 -0.237 0.000 2.223 101 Q HA -0.372 3.968 4.340 -0.000 0.000 0.152 101 Q C 1.747 177.645 176.000 -0.170 0.000 1.694 101 Q CA 2.271 57.984 55.803 -0.150 0.000 1.200 101 Q CB -1.287 27.417 28.738 -0.057 0.000 1.182 101 Q HN 0.633 nan 8.270 nan 0.000 0.882 102 R N 0.417 120.775 120.500 -0.238 0.000 2.237 102 R HA -0.045 4.295 4.340 -0.000 0.000 0.219 102 R C 1.614 177.827 176.300 -0.145 0.000 1.080 102 R CA 1.383 57.286 56.100 -0.327 0.000 0.995 102 R CB -0.157 29.690 30.300 -0.756 0.000 0.875 102 R HN 0.571 nan 8.270 nan 0.000 0.462 103 C N -0.197 119.111 119.300 0.013 0.000 2.411 103 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 103 C C 2.614 177.541 174.990 -0.104 0.000 1.288 103 C CA 0.759 59.854 59.018 0.129 0.000 1.764 103 C CB -1.219 26.558 27.740 0.062 0.000 1.974 103 C HN 0.525 nan 8.230 nan 0.000 0.498 104 V N 1.469 121.275 119.914 -0.180 0.000 2.490 104 V HA 0.040 4.160 4.120 -0.000 0.000 0.250 104 V C 2.329 178.339 176.094 -0.140 0.000 1.061 104 V CA 2.313 64.521 62.300 -0.154 0.000 1.064 104 V CB -1.713 30.059 31.823 -0.086 0.000 0.670 104 V HN 0.425 nan 8.190 nan 0.000 0.461 105 G N 0.031 108.674 108.800 -0.262 0.000 2.511 105 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.216 105 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.216 105 G C 1.635 175.927 174.900 -1.012 0.000 1.218 105 G CA 1.480 46.206 45.100 -0.622 0.000 0.788 105 G HN 0.512 nan 8.290 nan 0.000 0.560 106 M N 0.380 119.697 119.600 -0.471 0.000 2.089 106 M HA -0.163 4.317 4.480 -0.000 0.000 0.257 106 M C 1.873 178.010 176.300 -0.271 0.000 1.071 106 M CA 2.423 57.561 55.300 -0.270 0.000 1.096 106 M CB -0.212 32.368 32.600 -0.033 0.000 1.330 106 M HN 0.127 nan 8.290 nan 0.000 0.403 107 D N 0.151 120.433 120.400 -0.197 0.000 2.149 107 D HA -0.005 4.635 4.640 -0.000 0.000 0.201 107 D C 2.007 178.389 176.300 0.138 0.000 0.972 107 D CA 1.536 55.465 54.000 -0.118 0.000 0.835 107 D CB -0.311 40.406 40.800 -0.139 0.000 0.966 107 D HN 0.526 nan 8.370 nan 0.000 0.476 108 A N 0.622 123.529 122.820 0.145 0.000 1.902 108 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 108 A C 1.899 179.536 177.584 0.088 0.000 1.181 108 A CA 0.925 52.994 52.037 0.053 0.000 0.623 108 A CB -0.847 18.046 19.000 -0.177 0.000 0.818 108 A HN 0.088 nan 8.150 nan 0.000 0.443 109 F N 0.878 120.880 119.950 0.087 0.000 2.126 109 F HA -0.153 4.374 4.527 0.000 0.000 0.299 109 F C 2.364 178.152 175.800 -0.019 0.000 1.096 109 F CA 0.848 58.934 58.000 0.145 0.000 1.255 109 F CB -1.166 37.953 39.000 0.197 0.000 0.997 109 F HN 0.279 nan 8.300 nan 0.000 0.479 110 N N 0.095 118.826 118.700 0.051 0.000 2.188 110 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 110 N C 2.013 177.648 175.510 0.208 0.000 1.018 110 N CA 1.249 54.288 53.050 -0.018 0.000 0.858 110 N CB -0.255 37.952 38.487 -0.467 0.000 0.989 110 N HN 0.267 nan 8.380 nan 0.000 0.426 111 A N 0.780 123.745 122.820 0.241 0.000 1.897 111 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 111 A C 2.481 180.124 177.584 0.097 0.000 1.181 111 A CA 0.880 53.105 52.037 0.313 0.000 0.620 111 A CB -0.543 18.694 19.000 0.395 0.000 0.821 111 A HN 0.076 nan 8.150 nan 0.000 0.443 112 V N -1.130 118.723 119.914 -0.100 0.000 2.453 112 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 112 V C 2.237 178.049 176.094 -0.471 0.000 1.048 112 V CA 1.868 63.946 62.300 -0.369 0.000 1.049 112 V CB -0.973 30.470 31.823 -0.632 0.000 0.672 112 V HN 0.619 nan 8.190 nan 0.000 0.457 113 F N 2.271 121.832 119.950 -0.647 0.000 2.069 113 F HA -0.277 4.250 4.527 0.000 0.000 0.298 113 F C 2.725 178.584 175.800 0.099 0.000 1.113 113 F CA 2.164 60.025 58.000 -0.231 0.000 1.214 113 F CB -0.376 38.653 39.000 0.048 0.000 0.978 113 F HN 0.257 nan 8.300 nan 0.000 0.474 114 S N -1.657 114.172 115.700 0.216 0.000 2.406 114 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 114 S C 1.879 176.522 174.600 0.072 0.000 1.020 114 S CA 1.325 59.600 58.200 0.124 0.000 0.965 114 S CB -0.984 62.348 63.200 0.220 0.000 0.798 114 S HN 0.429 nan 8.310 nan 0.000 0.488 115 T N 2.847 117.445 114.554 0.075 0.000 2.770 115 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 115 T C 2.295 177.005 174.700 0.016 0.000 1.039 115 T CA 1.961 64.114 62.100 0.088 0.000 1.142 115 T CB -1.007 67.916 68.868 0.092 0.000 0.868 115 T HN 0.840 nan 8.240 nan 0.000 0.435 116 T N 0.139 114.692 114.554 -0.002 0.000 2.833 116 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 116 T C 1.759 176.461 174.700 0.002 0.000 1.054 116 T CA 1.094 63.218 62.100 0.040 0.000 1.135 116 T CB -0.938 68.013 68.868 0.138 0.000 0.869 116 T HN 0.446 nan 8.240 nan 0.000 0.466 117 Y N 2.376 122.512 120.300 -0.273 0.000 2.114 117 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 117 Y C 2.465 178.203 175.900 -0.270 0.000 1.165 117 Y CA 2.113 59.880 58.100 -0.555 0.000 1.148 117 Y CB -0.250 37.749 38.460 -0.770 0.000 0.972 117 Y HN 0.317 nan 8.280 nan 0.000 0.504 118 E N -0.168 120.004 120.200 -0.047 0.000 2.152 118 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 118 E C 2.186 178.600 176.600 -0.311 0.000 0.983 118 E CA 1.154 57.529 56.400 -0.041 0.000 0.818 118 E CB -0.129 29.710 29.700 0.230 0.000 0.758 118 E HN 0.570 nan 8.360 nan 0.000 0.467 119 I N 1.727 121.940 120.570 -0.595 0.000 2.163 119 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 119 I C 1.809 177.775 176.117 -0.252 0.000 1.085 119 I CA 1.142 61.963 61.300 -0.798 0.000 1.347 119 I CB -0.284 37.409 38.000 -0.513 0.000 1.044 119 I HN 0.001 nan 8.210 nan 0.000 0.408 120 D N 0.552 120.834 120.400 -0.197 0.000 2.117 120 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 120 D C 2.297 178.487 176.300 -0.184 0.000 0.982 120 D CA 1.107 55.006 54.000 -0.169 0.000 0.828 120 D CB -0.291 40.396 40.800 -0.187 0.000 0.967 120 D HN 0.400 nan 8.370 nan 0.000 0.464 121 Q N 0.091 119.733 119.800 -0.263 0.000 2.135 121 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 121 Q C 2.069 178.004 176.000 -0.109 0.000 0.981 121 Q CA 1.219 56.895 55.803 -0.211 0.000 0.856 121 Q CB 0.012 28.613 28.738 -0.228 0.000 0.902 121 Q HN 0.214 nan 8.270 nan 0.000 0.425 122 K N -0.415 119.946 120.400 -0.065 0.000 2.067 122 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 122 K C 1.164 177.669 176.600 -0.158 0.000 1.048 122 K CA 0.923 57.168 56.287 -0.070 0.000 0.954 122 K CB 0.147 32.684 32.500 0.060 0.000 0.737 122 K HN 0.125 nan 8.250 nan 0.000 0.444 123 Y N -0.609 119.644 120.300 -0.077 0.000 2.458 123 Y HA 0.246 4.796 4.550 -0.000 0.000 0.254 123 Y C 1.141 176.988 175.900 -0.089 0.000 1.120 123 Y CA 0.404 58.467 58.100 -0.062 0.000 1.282 123 Y CB 1.319 39.747 38.460 -0.053 0.000 1.109 123 Y HN 0.364 nan 8.280 nan 0.000 0.526 124 G N 1.155 109.960 108.800 0.008 0.000 2.153 124 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.252 124 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.252 124 G C 0.397 175.246 174.900 -0.084 0.000 0.994 124 G CA 0.466 45.539 45.100 -0.044 0.000 0.698 124 G HN 0.403 nan 8.290 nan 0.000 0.521 125 T N -1.990 112.482 114.554 -0.137 0.000 2.771 125 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 125 T C 0.890 175.403 174.700 -0.312 0.000 1.005 125 T CA 0.172 62.070 62.100 -0.337 0.000 0.944 125 T CB 0.972 69.435 68.868 -0.675 0.000 1.147 125 T HN 0.904 nan 8.240 nan 0.000 0.534 126 N N -1.176 117.282 118.700 -0.403 0.000 2.536 126 N HA 0.139 4.879 4.740 -0.000 0.000 0.286 126 N C -0.247 175.228 175.510 -0.058 0.000 1.577 126 N CA -0.566 52.384 53.050 -0.166 0.000 0.883 126 N CB 0.163 38.600 38.487 -0.083 0.000 1.390 126 N HN 0.429 nan 8.380 nan 0.000 0.491 127 Y N 0.244 120.591 120.300 0.077 0.000 2.274 127 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 127 Y C 2.555 178.574 175.900 0.198 0.000 1.145 127 Y CA 1.008 59.203 58.100 0.158 0.000 1.203 127 Y CB -0.769 37.762 38.460 0.119 0.000 0.984 127 Y HN 0.483 nan 8.280 nan 0.000 0.533 128 H N 0.340 119.512 119.070 0.169 0.000 2.389 128 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 128 H C 2.242 177.663 175.328 0.156 0.000 1.081 128 H CA 1.889 58.007 56.048 0.115 0.000 1.345 128 H CB 0.168 29.939 29.762 0.016 0.000 1.393 128 H HN 0.118 nan 8.280 nan 0.000 0.520 129 K N 0.316 120.798 120.400 0.137 0.000 2.057 129 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 129 K C 1.835 178.500 176.600 0.109 0.000 1.050 129 K CA 1.571 57.904 56.287 0.077 0.000 0.935 129 K CB -0.172 32.372 32.500 0.074 0.000 0.715 129 K HN 0.255 nan 8.250 nan 0.000 0.439 130 N N 0.147 118.969 118.700 0.203 0.000 2.061 130 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 130 N C 1.586 177.304 175.510 0.347 0.000 1.030 130 N CA 1.552 54.787 53.050 0.308 0.000 0.856 130 N CB -0.541 38.218 38.487 0.453 0.000 1.023 130 N HN 0.248 nan 8.380 nan 0.000 0.424 131 F N 1.781 121.796 119.950 0.110 0.000 2.113 131 F HA -0.147 4.380 4.527 0.000 0.000 0.297 131 F C 2.557 178.331 175.800 -0.043 0.000 1.103 131 F CA 1.874 59.758 58.000 -0.193 0.000 1.248 131 F CB -0.892 37.816 39.000 -0.485 0.000 0.999 131 F HN 0.131 nan 8.300 nan 0.000 0.475 132 T N -2.194 112.265 114.554 -0.158 0.000 2.788 132 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 132 T C 1.754 176.351 174.700 -0.172 0.000 1.044 132 T CA 1.393 63.384 62.100 -0.182 0.000 1.139 132 T CB -0.530 68.300 68.868 -0.063 0.000 0.867 132 T HN 0.271 nan 8.240 nan 0.000 0.454 133 E N 0.363 120.524 120.200 -0.065 0.000 2.106 133 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 133 E C 1.830 178.422 176.600 -0.014 0.000 0.984 133 E CA 1.028 57.416 56.400 -0.020 0.000 0.806 133 E CB -0.491 29.234 29.700 0.040 0.000 0.750 133 E HN 0.732 nan 8.360 nan 0.000 0.458 134 Y N 1.343 121.554 120.300 -0.147 0.000 2.145 134 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 134 Y C 2.256 178.004 175.900 -0.252 0.000 1.145 134 Y CA 1.135 59.173 58.100 -0.104 0.000 1.148 134 Y CB -0.398 38.058 38.460 -0.005 0.000 0.981 134 Y HN 0.019 nan 8.280 nan 0.000 0.507 135 L N 0.992 121.817 121.223 -0.664 0.000 2.083 135 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 135 L C 2.178 178.757 176.870 -0.486 0.000 1.083 135 L CA 1.799 56.166 54.840 -0.788 0.000 0.752 135 L CB -0.737 40.809 42.059 -0.854 0.000 0.899 135 L HN 0.142 nan 8.230 nan 0.000 0.433 136 K N -1.629 118.591 120.400 -0.299 0.000 2.063 136 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 136 K C 2.136 178.646 176.600 -0.149 0.000 1.048 136 K CA 2.053 58.232 56.287 -0.179 0.000 0.928 136 K CB -0.554 31.892 32.500 -0.091 0.000 0.713 136 K HN 0.427 nan 8.250 nan 0.000 0.442 137 Y N 1.580 121.720 120.300 -0.266 0.000 2.181 137 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 137 Y C 1.803 177.540 175.900 -0.272 0.000 1.146 137 Y CA 1.235 59.200 58.100 -0.225 0.000 1.164 137 Y CB -0.091 38.256 38.460 -0.188 0.000 0.982 137 Y HN -0.080 nan 8.280 nan 0.000 0.515 138 I N 0.795 121.020 120.570 -0.575 0.000 2.252 138 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 138 I C 2.277 178.156 176.117 -0.397 0.000 1.102 138 I CA 1.523 62.464 61.300 -0.597 0.000 1.385 138 I CB -1.410 36.210 38.000 -0.633 0.000 1.064 138 I HN 0.438 nan 8.210 nan 0.000 0.414 139 Q N 0.209 119.809 119.800 -0.335 0.000 2.119 139 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 139 Q C 2.044 177.941 176.000 -0.170 0.000 0.972 139 Q CA 0.971 56.644 55.803 -0.217 0.000 0.847 139 Q CB -0.005 28.614 28.738 -0.197 0.000 0.903 139 Q HN 0.466 nan 8.270 nan 0.000 0.433 140 E N 0.645 120.737 120.200 -0.180 0.000 2.153 140 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 140 E C 0.852 177.366 176.600 -0.143 0.000 0.988 140 E CA 1.025 57.348 56.400 -0.129 0.000 0.811 140 E CB -0.075 29.570 29.700 -0.093 0.000 0.746 140 E HN 0.414 nan 8.360 nan 0.000 0.466 141 N N 0.307 118.867 118.700 -0.234 0.000 2.205 141 N HA -0.032 4.708 4.740 -0.000 0.000 0.201 141 N C -0.520 174.890 175.510 -0.166 0.000 1.128 141 N CA 0.092 53.002 53.050 -0.235 0.000 0.867 141 N CB 0.646 38.886 38.487 -0.413 0.000 0.996 141 N HN -0.129 nan 8.380 nan 0.000 0.503 142 D N 0.689 121.021 120.400 -0.115 0.000 2.723 142 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 142 D C -0.920 175.426 176.300 0.078 0.000 1.138 142 D CA 0.571 54.582 54.000 0.018 0.000 0.676 142 D CB -1.062 39.821 40.800 0.138 0.000 1.069 142 D HN 0.269 nan 8.370 nan 0.000 0.430 143 L N 0.171 121.372 121.223 -0.037 0.000 2.375 143 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 143 L C 1.083 178.129 176.870 0.294 0.000 1.058 143 L CA -1.133 53.730 54.840 0.040 0.000 0.803 143 L CB 0.997 42.958 42.059 -0.163 0.000 1.212 143 L HN -0.042 nan 8.230 nan 0.000 0.451 144 I N 2.520 123.454 120.570 0.607 0.000 2.352 144 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 144 I C -0.081 176.210 176.117 0.291 0.000 1.036 144 I CA -0.217 61.276 61.300 0.321 0.000 1.336 144 I CB 1.170 39.299 38.000 0.214 0.000 1.407 144 I HN 0.164 nan 8.210 nan 0.000 0.497 145 V N 5.539 125.582 119.914 0.215 0.000 2.350 145 V HA 0.204 4.324 4.120 -0.000 0.000 0.285 145 V C -0.081 176.023 176.094 0.018 0.000 1.014 145 V CA -0.812 61.617 62.300 0.214 0.000 0.831 145 V CB 1.690 33.787 31.823 0.457 0.000 1.000 145 V HN 0.627 nan 8.190 nan 0.000 0.433 146 D N 4.148 124.488 120.400 -0.099 0.000 2.338 146 D HA 0.402 5.042 4.640 -0.000 0.000 0.255 146 D C 0.771 176.998 176.300 -0.121 0.000 1.237 146 D CA 0.263 54.151 54.000 -0.187 0.000 0.883 146 D CB 1.163 41.713 40.800 -0.416 0.000 1.087 146 D HN 0.731 nan 8.370 nan 0.000 0.485 147 G N 2.910 111.648 108.800 -0.105 0.000 2.334 147 G HA2 0.452 4.412 3.960 -0.000 0.000 0.261 147 G HA3 0.452 4.412 3.960 -0.000 0.000 0.261 147 G C -0.449 174.389 174.900 -0.104 0.000 1.257 147 G CA -0.378 44.630 45.100 -0.154 0.000 0.935 147 G HN 0.585 nan 8.290 nan 0.000 0.480 148 A N 3.299 126.050 122.820 -0.115 0.000 2.363 148 A HA 0.592 4.912 4.320 -0.000 0.000 0.296 148 A C 0.395 177.926 177.584 -0.089 0.000 1.237 148 A CA -0.622 51.400 52.037 -0.025 0.000 0.773 148 A CB 1.314 20.373 19.000 0.099 0.000 1.153 148 A HN 0.811 nan 8.150 nan 0.000 0.473 149 M N 1.919 121.501 119.600 -0.030 0.000 2.925 149 M HA 0.148 4.628 4.480 -0.000 0.000 0.249 149 M C 0.110 176.446 176.300 0.059 0.000 1.439 149 M CA 0.986 56.279 55.300 -0.012 0.000 1.217 149 M CB 0.654 33.280 32.600 0.043 0.000 1.245 149 M HN 0.513 nan 8.290 nan 0.000 0.552 150 T N 2.604 117.222 114.554 0.107 0.000 2.738 150 T HA 0.174 4.524 4.350 -0.000 0.000 0.293 150 T C -0.825 173.899 174.700 0.040 0.000 0.913 150 T CA -0.249 61.918 62.100 0.112 0.000 1.103 150 T CB 0.065 69.054 68.868 0.201 0.000 0.880 150 T HN 0.303 nan 8.240 nan 0.000 0.526 151 D N 4.446 124.822 120.400 -0.041 0.000 2.371 151 D HA 0.170 4.810 4.640 -0.000 0.000 0.242 151 D C -1.282 174.879 176.300 -0.232 0.000 1.218 151 D CA -1.430 52.469 54.000 -0.169 0.000 0.945 151 D CB 0.263 40.855 40.800 -0.346 0.000 1.137 151 D HN 0.170 nan 8.370 nan 0.000 0.464 152 P HA -0.162 nan 4.420 nan 0.000 0.216 152 P C 0.082 177.203 177.300 -0.297 0.000 1.150 152 P CA 1.411 64.369 63.100 -0.236 0.000 0.837 152 P CB 0.191 31.774 31.700 -0.195 0.000 0.786 153 K N -4.141 115.916 120.400 -0.572 0.000 3.609 153 K HA -0.184 4.136 4.320 -0.000 0.000 0.277 153 K C 1.183 177.600 176.600 -0.304 0.000 1.196 153 K CA 0.520 56.344 56.287 -0.772 0.000 1.022 153 K CB -2.229 30.031 32.500 -0.400 0.000 1.292 153 K HN 0.387 nan 8.250 nan 0.000 0.484 154 G N 1.700 110.402 108.800 -0.163 0.000 2.550 154 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.277 154 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.277 154 G C -0.553 174.343 174.900 -0.007 0.000 1.190 154 G CA 0.557 45.628 45.100 -0.047 0.000 0.971 154 G HN 0.394 nan 8.290 nan 0.000 0.559 155 D N 0.970 121.386 120.400 0.027 0.000 2.346 155 D HA 0.392 5.032 4.640 -0.000 0.000 0.260 155 D C 1.716 178.041 176.300 0.043 0.000 1.252 155 D CA -0.309 53.707 54.000 0.026 0.000 0.895 155 D CB 0.843 41.658 40.800 0.024 0.000 1.097 155 D HN 0.342 nan 8.370 nan 0.000 0.489 156 R N 2.163 122.681 120.500 0.030 0.000 2.293 156 R HA 0.050 4.390 4.340 -0.000 0.000 0.219 156 R C 1.978 178.299 176.300 0.035 0.000 1.091 156 R CA 0.887 57.011 56.100 0.040 0.000 1.004 156 R CB -0.134 30.178 30.300 0.021 0.000 0.865 156 R HN 0.510 nan 8.270 nan 0.000 0.469 157 G N -1.221 107.592 108.800 0.023 0.000 2.880 157 G HA2 0.140 4.100 3.960 -0.000 0.000 0.209 157 G HA3 0.140 4.100 3.960 -0.000 0.000 0.209 157 G C 0.119 175.022 174.900 0.006 0.000 1.157 157 G CA -0.039 45.068 45.100 0.012 0.000 0.779 157 G HN 0.108 nan 8.290 nan 0.000 0.539 158 L N 0.105 121.337 121.223 0.014 0.000 2.341 158 L HA 0.710 5.050 4.340 -0.000 0.000 0.267 158 L C 0.424 177.273 176.870 -0.035 0.000 1.009 158 L CA -1.309 53.526 54.840 -0.008 0.000 0.819 158 L CB 2.078 44.137 42.059 -0.000 0.000 1.323 158 L HN 0.007 nan 8.230 nan 0.000 0.425 159 A N 2.318 125.077 122.820 -0.100 0.000 2.346 159 A HA 0.408 4.728 4.320 -0.000 0.000 0.252 159 A C -1.836 175.530 177.584 -0.362 0.000 1.089 159 A CA -0.946 50.956 52.037 -0.224 0.000 0.797 159 A CB -0.154 18.729 19.000 -0.195 0.000 1.047 159 A HN 0.630 nan 8.150 nan 0.000 0.494 160 P HA -0.159 nan 4.420 nan 0.000 0.216 160 P C 1.412 178.314 177.300 -0.662 0.000 1.153 160 P CA 2.199 64.647 63.100 -1.086 0.000 0.858 160 P CB 0.017 30.664 31.700 -1.755 0.000 0.789 161 S N -1.596 113.856 115.700 -0.413 0.000 2.607 161 S HA 0.184 4.654 4.470 -0.000 0.000 0.224 161 S C 1.659 176.228 174.600 -0.051 0.000 0.969 161 S CA 0.583 58.730 58.200 -0.088 0.000 0.927 161 S CB -0.723 62.481 63.200 0.006 0.000 0.772 161 S HN 0.094 nan 8.310 nan 0.000 0.533 162 A N 0.398 123.164 122.820 -0.090 0.000 2.348 162 A HA 0.296 4.616 4.320 -0.000 0.000 0.224 162 A C 0.863 178.439 177.584 -0.013 0.000 1.227 162 A CA -0.372 51.640 52.037 -0.041 0.000 0.885 162 A CB 0.048 19.018 19.000 -0.050 0.000 0.933 162 A HN 0.386 nan 8.150 nan 0.000 0.506 163 Q N 0.374 120.172 119.800 -0.003 0.000 2.421 163 Q HA 0.114 4.454 4.340 -0.000 0.000 0.255 163 Q C 0.387 176.412 176.000 0.041 0.000 1.013 163 Q CA 0.132 55.957 55.803 0.037 0.000 0.895 163 Q CB 0.804 29.592 28.738 0.084 0.000 1.271 163 Q HN 0.400 nan 8.270 nan 0.000 0.460 164 K N 0.538 120.960 120.400 0.036 0.000 2.103 164 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 164 K C 0.319 176.944 176.600 0.042 0.000 1.048 164 K CA 1.129 57.435 56.287 0.032 0.000 0.930 164 K CB 0.278 32.793 32.500 0.024 0.000 0.716 164 K HN 0.490 nan 8.250 nan 0.000 0.444 165 D N -0.470 119.962 120.400 0.053 0.000 2.440 165 D HA 0.094 4.734 4.640 -0.000 0.000 0.239 165 D C -2.038 174.324 176.300 0.102 0.000 1.084 165 D CA -2.488 51.550 54.000 0.063 0.000 0.843 165 D CB 1.664 42.493 40.800 0.049 0.000 1.097 165 D HN -0.109 nan 8.370 nan 0.000 0.531 166 P HA 0.002 nan 4.420 nan 0.000 0.234 166 P C 0.145 177.602 177.300 0.263 0.000 1.167 166 P CA 0.374 63.597 63.100 0.206 0.000 0.763 166 P CB 0.582 32.382 31.700 0.167 0.000 0.835 167 D N -0.601 119.901 120.400 0.170 0.000 2.340 167 D HA 0.071 4.711 4.640 -0.000 0.000 0.220 167 D C 1.736 178.125 176.300 0.149 0.000 1.039 167 D CA 0.328 54.420 54.000 0.154 0.000 0.866 167 D CB -0.340 40.514 40.800 0.088 0.000 0.913 167 D HN 0.234 nan 8.370 nan 0.000 0.523 168 L N -0.753 120.560 121.223 0.149 0.000 2.492 168 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 168 L C 0.051 176.856 176.870 -0.108 0.000 1.132 168 L CA 0.387 55.235 54.840 0.013 0.000 0.850 168 L CB 0.011 42.062 42.059 -0.012 0.000 0.966 168 L HN -0.112 nan 8.230 nan 0.000 0.454 169 F N -0.577 119.411 119.950 0.063 0.000 2.522 169 F HA 0.383 4.910 4.527 -0.000 0.000 0.324 169 F C 0.167 176.118 175.800 0.252 0.000 1.077 169 F CA -1.109 56.948 58.000 0.094 0.000 0.944 169 F CB 1.427 40.397 39.000 -0.052 0.000 1.175 169 F HN -0.306 nan 8.300 nan 0.000 0.468 170 L N 4.602 126.012 121.223 0.311 0.000 2.453 170 L HA 0.430 4.770 4.340 -0.000 0.000 0.272 170 L C -0.083 176.874 176.870 0.145 0.000 1.182 170 L CA 0.029 54.959 54.840 0.149 0.000 0.858 170 L CB 0.109 42.155 42.059 -0.022 0.000 1.120 170 L HN 0.866 nan 8.230 nan 0.000 0.474 171 R N 3.932 124.414 120.500 -0.029 0.000 2.764 171 R HA 0.553 4.893 4.340 -0.000 0.000 0.270 171 R C -1.331 174.855 176.300 -0.190 0.000 1.014 171 R CA -1.060 54.893 56.100 -0.245 0.000 0.904 171 R CB 0.957 30.852 30.300 -0.675 0.000 1.236 171 R HN 0.491 nan 8.270 nan 0.000 0.466 172 I N 2.597 123.038 120.570 -0.215 0.000 2.517 172 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 172 I C 1.295 177.323 176.117 -0.148 0.000 1.106 172 I CA -0.310 60.892 61.300 -0.164 0.000 1.402 172 I CB 1.559 39.475 38.000 -0.141 0.000 1.399 172 I HN 0.615 nan 8.210 nan 0.000 0.535 173 V N 1.345 121.197 119.914 -0.104 0.000 3.645 173 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 173 V C 0.417 176.483 176.094 -0.047 0.000 1.356 173 V CA 0.189 62.446 62.300 -0.072 0.000 1.051 173 V CB -0.158 31.639 31.823 -0.044 0.000 0.828 173 V HN 0.837 nan 8.190 nan 0.000 0.441 174 E N 0.699 120.872 120.200 -0.045 0.000 2.335 174 E HA 0.435 4.785 4.350 -0.000 0.000 0.280 174 E C -1.530 175.057 176.600 -0.022 0.000 0.918 174 E CA -0.673 55.714 56.400 -0.021 0.000 0.765 174 E CB 2.086 31.789 29.700 0.004 0.000 1.218 174 E HN 0.381 nan 8.360 nan 0.000 0.425 175 K N 3.939 124.331 120.400 -0.012 0.000 2.265 175 K HA 0.509 4.829 4.320 -0.000 0.000 0.267 175 K C -0.305 176.308 176.600 0.021 0.000 0.994 175 K CA -0.635 55.648 56.287 -0.006 0.000 0.860 175 K CB 1.924 34.417 32.500 -0.012 0.000 1.099 175 K HN 0.352 nan 8.250 nan 0.000 0.448 176 R N 1.159 121.689 120.500 0.049 0.000 2.875 176 R HA 0.121 4.461 4.340 -0.000 0.000 0.251 176 R C 1.290 177.627 176.300 0.062 0.000 1.123 176 R CA -0.823 55.320 56.100 0.071 0.000 1.064 176 R CB 0.924 31.305 30.300 0.135 0.000 1.205 176 R HN 0.715 nan 8.270 nan 0.000 0.503 177 E N 0.948 121.180 120.200 0.054 0.000 2.150 177 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 177 E C 0.212 176.849 176.600 0.062 0.000 0.985 177 E CA 1.542 57.967 56.400 0.043 0.000 0.814 177 E CB -0.007 29.710 29.700 0.028 0.000 0.752 177 E HN 0.644 nan 8.360 nan 0.000 0.466 178 D N 0.466 120.934 120.400 0.113 0.000 2.360 178 D HA 0.224 4.864 4.640 -0.000 0.000 0.210 178 D C 0.954 177.379 176.300 0.209 0.000 1.047 178 D CA 0.619 54.717 54.000 0.163 0.000 0.854 178 D CB 0.807 41.718 40.800 0.185 0.000 0.936 178 D HN 0.279 nan 8.370 nan 0.000 0.514 179 G N 0.171 109.059 108.800 0.147 0.000 2.336 179 G HA2 0.404 4.364 3.960 -0.000 0.000 0.286 179 G HA3 0.404 4.364 3.960 -0.000 0.000 0.286 179 G C -1.542 173.267 174.900 -0.151 0.000 1.269 179 G CA -0.435 44.574 45.100 -0.151 0.000 0.873 179 G HN 0.293 nan 8.290 nan 0.000 0.494 180 I N -2.330 118.008 120.570 -0.387 0.000 3.108 180 I HA 0.901 5.071 4.170 -0.000 0.000 0.312 180 I C -0.892 175.077 176.117 -0.247 0.000 1.095 180 I CA -1.457 59.702 61.300 -0.234 0.000 1.000 180 I CB 2.167 40.023 38.000 -0.239 0.000 1.229 180 I HN 0.365 nan 8.210 nan 0.000 0.454 181 V N 3.624 123.471 119.914 -0.112 0.000 2.448 181 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 181 V C 0.002 176.021 176.094 -0.126 0.000 1.025 181 V CA -0.589 61.669 62.300 -0.069 0.000 0.859 181 V CB 1.595 33.440 31.823 0.036 0.000 0.988 181 V HN 0.653 nan 8.190 nan 0.000 0.431 182 V N 2.932 122.752 119.914 -0.156 0.000 2.715 182 V HA 0.810 4.930 4.120 -0.000 0.000 0.310 182 V C -0.510 175.566 176.094 -0.029 0.000 1.054 182 V CA -0.889 61.325 62.300 -0.145 0.000 0.928 182 V CB 1.904 33.561 31.823 -0.277 0.000 1.007 182 V HN 0.918 nan 8.190 nan 0.000 0.437 183 R N 1.524 122.018 120.500 -0.010 0.000 2.621 183 R HA 0.781 5.121 4.340 -0.000 0.000 0.284 183 R C -0.079 176.260 176.300 0.065 0.000 0.998 183 R CA 0.402 56.535 56.100 0.055 0.000 0.895 183 R CB 1.966 32.290 30.300 0.041 0.000 1.195 183 R HN 1.590 nan 8.270 nan 0.000 0.450 184 G N 1.309 110.181 108.800 0.120 0.000 2.373 184 G HA2 0.417 4.377 3.960 -0.000 0.000 0.250 184 G HA3 0.417 4.377 3.960 -0.000 0.000 0.250 184 G C -1.930 173.065 174.900 0.159 0.000 1.304 184 G CA -0.177 44.987 45.100 0.106 0.000 0.948 184 G HN 0.848 nan 8.290 nan 0.000 0.474 185 A N -0.876 122.013 122.820 0.116 0.000 2.609 185 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 185 A C -1.500 176.136 177.584 0.087 0.000 1.096 185 A CA -0.580 51.539 52.037 0.136 0.000 0.684 185 A CB 2.004 20.996 19.000 -0.012 0.000 1.282 185 A HN 0.634 nan 8.150 nan 0.000 0.412 186 K N 0.603 121.072 120.400 0.115 0.000 2.376 186 K HA 0.724 5.044 4.320 -0.000 0.000 0.257 186 K C -0.273 176.300 176.600 -0.044 0.000 0.939 186 K CA -0.212 56.103 56.287 0.047 0.000 0.809 186 K CB 1.934 34.505 32.500 0.118 0.000 1.121 186 K HN 0.960 nan 8.250 nan 0.000 0.425 187 A N 1.601 124.331 122.820 -0.151 0.000 2.256 187 A HA 0.528 4.848 4.320 -0.000 0.000 0.318 187 A C -0.082 177.311 177.584 -0.318 0.000 1.103 187 A CA -0.218 51.584 52.037 -0.390 0.000 0.860 187 A CB 0.044 18.583 19.000 -0.768 0.000 1.182 187 A HN 0.962 nan 8.150 nan 0.000 0.501 188 H N -1.157 117.894 119.070 -0.031 0.000 2.899 188 H HA -0.105 4.451 4.556 -0.000 0.000 0.282 188 H C -0.687 174.644 175.328 0.005 0.000 1.198 188 H CA 0.963 56.998 56.048 -0.021 0.000 1.140 188 H CB -1.873 27.883 29.762 -0.010 0.000 1.317 188 H HN 0.637 nan 8.280 nan 0.000 0.375 189 Q N 1.551 121.387 119.800 0.059 0.000 2.361 189 Q HA 0.234 4.574 4.340 -0.000 0.000 0.250 189 Q C 0.394 176.426 176.000 0.053 0.000 1.023 189 Q CA 0.069 55.916 55.803 0.072 0.000 0.915 189 Q CB 0.848 29.628 28.738 0.069 0.000 1.238 189 Q HN 0.197 nan 8.270 nan 0.000 0.451 190 T N 0.743 115.335 114.554 0.065 0.000 2.870 190 T HA 0.322 4.672 4.350 -0.000 0.000 0.300 190 T C 1.159 175.877 174.700 0.029 0.000 0.989 190 T CA 0.650 62.780 62.100 0.050 0.000 1.139 190 T CB 0.693 69.595 68.868 0.056 0.000 0.920 190 T HN 0.833 nan 8.240 nan 0.000 0.537 191 G N 2.525 111.349 108.800 0.040 0.000 2.162 191 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 191 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 191 G C 1.226 176.127 174.900 0.001 0.000 0.976 191 G CA 0.666 45.789 45.100 0.037 0.000 0.655 191 G HN 0.898 nan 8.290 nan 0.000 0.533 192 S N -0.228 115.469 115.700 -0.005 0.000 2.382 192 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 192 S C 2.200 176.802 174.600 0.003 0.000 1.027 192 S CA 1.297 59.484 58.200 -0.021 0.000 0.991 192 S CB -0.236 63.029 63.200 0.109 0.000 0.823 192 S HN 0.503 nan 8.310 nan 0.000 0.469 193 I N 3.383 123.927 120.570 -0.044 0.000 2.361 193 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 193 I C 1.364 177.351 176.117 -0.217 0.000 1.133 193 I CA 1.137 62.308 61.300 -0.215 0.000 1.413 193 I CB -0.414 37.443 38.000 -0.238 0.000 1.073 193 I HN 0.505 nan 8.210 nan 0.000 0.424 194 N N 0.510 119.221 118.700 0.019 0.000 2.380 194 N HA 0.044 4.784 4.740 -0.000 0.000 0.255 194 N C -0.104 175.493 175.510 0.146 0.000 1.158 194 N CA -0.161 53.001 53.050 0.187 0.000 0.878 194 N CB 0.204 38.886 38.487 0.325 0.000 1.138 194 N HN 0.155 nan 8.380 nan 0.000 0.509 195 S N -0.587 115.142 115.700 0.047 0.000 2.608 195 S HA 0.339 4.809 4.470 -0.000 0.000 0.291 195 S C 0.483 175.108 174.600 0.042 0.000 1.146 195 S CA -0.530 57.682 58.200 0.020 0.000 1.043 195 S CB 1.148 64.306 63.200 -0.070 0.000 1.037 195 S HN 0.244 nan 8.310 nan 0.000 0.520 196 H N 0.174 119.396 119.070 0.254 0.000 2.448 196 H HA 0.354 4.910 4.556 0.000 0.000 0.292 196 H C 0.528 176.034 175.328 0.297 0.000 1.035 196 H CA 0.767 56.974 56.048 0.264 0.000 1.349 196 H CB 0.279 30.187 29.762 0.243 0.000 1.425 196 H HN 0.601 nan 8.280 nan 0.000 0.539 197 E N -0.189 120.266 120.200 0.424 0.000 2.446 197 E HA 0.295 4.645 4.350 -0.000 0.000 0.276 197 E C -0.936 175.897 176.600 0.388 0.000 0.969 197 E CA -0.712 55.966 56.400 0.463 0.000 0.800 197 E CB 2.582 32.599 29.700 0.528 0.000 1.341 197 E HN 0.337 nan 8.360 nan 0.000 0.460 198 H N 0.518 119.748 119.070 0.267 0.000 2.600 198 H HA 0.482 5.038 4.556 -0.000 0.000 0.357 198 H C -0.768 174.665 175.328 0.176 0.000 1.106 198 H CA -0.679 55.490 56.048 0.202 0.000 1.193 198 H CB 2.497 32.374 29.762 0.193 0.000 1.594 198 H HN 0.318 nan 8.280 nan 0.000 0.526 199 I N 4.249 124.931 120.570 0.187 0.000 2.382 199 I HA 0.195 4.365 4.170 -0.000 0.000 0.286 199 I C -1.127 174.909 176.117 -0.135 0.000 1.002 199 I CA -0.824 60.525 61.300 0.082 0.000 1.135 199 I CB 0.468 38.624 38.000 0.261 0.000 1.288 199 I HN 0.334 nan 8.210 nan 0.000 0.448 200 I N 8.417 128.739 120.570 -0.414 0.000 2.428 200 I HA 0.466 4.636 4.170 -0.000 0.000 0.296 200 I C -0.202 175.660 176.117 -0.425 0.000 0.985 200 I CA -0.030 60.934 61.300 -0.560 0.000 1.260 200 I CB 1.605 38.921 38.000 -1.139 0.000 1.389 200 I HN 0.526 nan 8.210 nan 0.000 0.484 201 M N 7.239 126.657 119.600 -0.303 0.000 2.484 201 M HA 0.470 4.950 4.480 -0.000 0.000 0.289 201 M C -2.609 173.625 176.300 -0.110 0.000 1.206 201 M CA -1.611 53.568 55.300 -0.201 0.000 0.892 201 M CB 2.714 35.167 32.600 -0.245 0.000 1.712 201 M HN 0.241 nan 8.290 nan 0.000 0.462 202 P HA 0.068 nan 4.420 nan 0.000 0.272 202 P C -0.127 177.216 177.300 0.072 0.000 1.230 202 P CA 0.053 63.178 63.100 0.042 0.000 0.788 202 P CB 0.888 32.624 31.700 0.060 0.000 0.949 203 T N 0.264 114.897 114.554 0.131 0.000 3.044 203 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 203 T C 0.617 175.401 174.700 0.141 0.000 1.081 203 T CA 0.049 62.239 62.100 0.149 0.000 1.040 203 T CB -0.413 68.567 68.868 0.187 0.000 0.962 203 T HN 0.388 nan 8.240 nan 0.000 0.506 204 I N 0.174 120.810 120.570 0.111 0.000 3.093 204 I HA 0.653 4.823 4.170 -0.000 0.000 0.308 204 I C -1.039 175.104 176.117 0.045 0.000 1.303 204 I CA -1.412 59.931 61.300 0.072 0.000 0.975 204 I CB 1.745 39.779 38.000 0.057 0.000 1.286 204 I HN 0.018 nan 8.210 nan 0.000 0.459 205 A N 6.026 128.866 122.820 0.034 0.000 2.483 205 A HA 0.512 4.832 4.320 -0.000 0.000 0.238 205 A C -0.475 177.119 177.584 0.018 0.000 1.070 205 A CA 0.240 52.297 52.037 0.033 0.000 0.770 205 A CB 0.170 19.184 19.000 0.024 0.000 1.008 205 A HN 0.575 nan 8.150 nan 0.000 0.497 206 M N 1.837 121.470 119.600 0.056 0.000 2.465 206 M HA 0.376 4.856 4.480 -0.000 0.000 0.316 206 M C 0.483 176.839 176.300 0.094 0.000 1.121 206 M CA -0.362 54.968 55.300 0.050 0.000 0.934 206 M CB 1.541 34.201 32.600 0.101 0.000 1.692 206 M HN 0.926 nan 8.290 nan 0.000 0.444 207 T N -2.103 112.434 114.554 -0.027 0.000 2.849 207 T HA 0.348 4.698 4.350 -0.000 0.000 0.276 207 T C 0.999 175.421 174.700 -0.464 0.000 0.971 207 T CA -0.486 61.533 62.100 -0.135 0.000 0.949 207 T CB 1.287 70.076 68.868 -0.133 0.000 1.093 207 T HN 0.778 nan 8.240 nan 0.000 0.545 208 E N 0.495 120.186 120.200 -0.847 0.000 2.118 208 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 208 E C 2.179 178.522 176.600 -0.429 0.000 0.992 208 E CA 1.425 57.179 56.400 -1.077 0.000 0.804 208 E CB -0.797 28.470 29.700 -0.722 0.000 0.741 208 E HN 0.762 nan 8.360 nan 0.000 0.458 209 A N 0.634 123.300 122.820 -0.256 0.000 2.070 209 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 209 A C 1.287 178.837 177.584 -0.056 0.000 1.159 209 A CA 1.558 53.520 52.037 -0.125 0.000 0.656 209 A CB -0.165 18.778 19.000 -0.095 0.000 0.800 209 A HN 0.305 nan 8.150 nan 0.000 0.453 210 D N -0.516 119.844 120.400 -0.066 0.000 2.388 210 D HA 0.030 4.670 4.640 -0.000 0.000 0.221 210 D C 1.487 177.880 176.300 0.156 0.000 1.133 210 D CA 0.417 54.465 54.000 0.079 0.000 0.831 210 D CB 0.118 40.895 40.800 -0.038 0.000 0.962 210 D HN 0.788 nan 8.370 nan 0.000 0.502 211 K N 0.326 120.754 120.400 0.048 0.000 2.283 211 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 211 K C 0.710 177.341 176.600 0.051 0.000 1.048 211 K CA 0.873 57.219 56.287 0.098 0.000 0.948 211 K CB 0.134 32.707 32.500 0.122 0.000 0.742 211 K HN -0.209 nan 8.250 nan 0.000 0.458 212 D N 0.488 120.865 120.400 -0.039 0.000 2.350 212 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 212 D C 0.781 176.882 176.300 -0.331 0.000 0.968 212 D CA 0.890 54.767 54.000 -0.205 0.000 0.894 212 D CB -0.082 40.517 40.800 -0.335 0.000 0.909 212 D HN 0.414 nan 8.370 nan 0.000 0.520 213 Y N 0.227 120.520 120.300 -0.012 0.000 2.466 213 Y HA 0.311 4.861 4.550 -0.000 0.000 0.272 213 Y C 1.214 177.115 175.900 0.001 0.000 1.169 213 Y CA -0.207 57.889 58.100 -0.007 0.000 1.285 213 Y CB 0.212 38.642 38.460 -0.050 0.000 1.078 213 Y HN -0.172 nan 8.280 nan 0.000 0.523 214 A N 1.310 124.197 122.820 0.111 0.000 2.922 214 A HA 0.515 4.835 4.320 -0.000 0.000 0.298 214 A C -0.624 176.968 177.584 0.013 0.000 1.588 214 A CA -0.128 51.957 52.037 0.081 0.000 1.288 214 A CB -0.474 18.597 19.000 0.118 0.000 1.130 214 A HN 0.083 nan 8.150 nan 0.000 0.557 215 V N 1.694 121.611 119.914 0.006 0.000 2.808 215 V HA 0.828 4.948 4.120 -0.000 0.000 0.308 215 V C -0.732 175.342 176.094 -0.033 0.000 1.099 215 V CA 0.009 62.301 62.300 -0.014 0.000 0.920 215 V CB 2.321 34.152 31.823 0.014 0.000 1.014 215 V HN 0.865 nan 8.190 nan 0.000 0.425 216 S N 5.974 121.643 115.700 -0.050 0.000 2.548 216 S HA 0.966 5.436 4.470 -0.000 0.000 0.276 216 S C -1.253 173.276 174.600 -0.118 0.000 1.129 216 S CA -0.293 57.827 58.200 -0.133 0.000 0.931 216 S CB 1.459 64.630 63.200 -0.048 0.000 1.068 216 S HN 1.628 nan 8.310 nan 0.000 0.480 217 F N 0.834 120.621 119.950 -0.271 0.000 2.858 217 F HA 0.890 5.417 4.527 -0.000 0.000 0.319 217 F C -1.076 174.475 175.800 -0.415 0.000 1.166 217 F CA -0.974 56.650 58.000 -0.626 0.000 0.899 217 F CB 0.686 39.405 39.000 -0.470 0.000 1.332 217 F HN 0.739 nan 8.300 nan 0.000 0.461 218 A N 0.360 123.001 122.820 -0.299 0.000 2.374 218 A HA 0.930 5.250 4.320 -0.000 0.000 0.317 218 A C -0.837 176.826 177.584 0.131 0.000 1.094 218 A CA -0.260 51.742 52.037 -0.059 0.000 0.765 218 A CB 1.094 19.862 19.000 -0.386 0.000 1.268 218 A HN 1.980 nan 8.150 nan 0.000 0.438 219 C N -0.516 118.957 119.300 0.288 0.000 3.173 219 C HA 0.889 5.349 4.460 -0.000 0.000 0.310 219 C C -3.219 171.956 174.990 0.309 0.000 1.306 219 C CA -2.083 57.098 59.018 0.271 0.000 1.426 219 C CB 1.279 29.194 27.740 0.292 0.000 1.800 219 C HN 0.600 nan 8.230 nan 0.000 0.470 220 P HA 0.256 nan 4.420 nan 0.000 0.272 220 P C 0.612 178.045 177.300 0.222 0.000 1.223 220 P CA 0.187 63.453 63.100 0.276 0.000 0.784 220 P CB 0.677 32.511 31.700 0.223 0.000 0.923 221 S N 0.398 116.258 115.700 0.268 0.000 2.507 221 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 221 S C 0.686 175.320 174.600 0.057 0.000 0.988 221 S CA 1.213 59.523 58.200 0.184 0.000 0.944 221 S CB -0.724 62.649 63.200 0.288 0.000 0.762 221 S HN 0.648 nan 8.310 nan 0.000 0.526 222 D N 0.631 121.091 120.400 0.099 0.000 2.593 222 D HA 0.392 5.032 4.640 -0.000 0.000 0.241 222 D C 0.221 176.563 176.300 0.069 0.000 1.257 222 D CA -0.385 53.660 54.000 0.075 0.000 0.828 222 D CB -0.430 40.434 40.800 0.107 0.000 1.049 222 D HN 0.159 nan 8.370 nan 0.000 0.490 223 A N 0.525 123.380 122.820 0.059 0.000 2.555 223 A HA 0.157 4.477 4.320 -0.000 0.000 0.233 223 A C 0.243 177.857 177.584 0.051 0.000 1.060 223 A CA -0.113 51.962 52.037 0.064 0.000 0.759 223 A CB 0.015 19.056 19.000 0.067 0.000 0.995 223 A HN 0.227 nan 8.150 nan 0.000 0.506 224 D N 0.912 121.353 120.400 0.068 0.000 2.434 224 D HA 0.376 5.016 4.640 -0.000 0.000 0.252 224 D C 1.305 177.648 176.300 0.071 0.000 1.185 224 D CA 1.899 55.939 54.000 0.067 0.000 0.886 224 D CB 0.074 40.913 40.800 0.065 0.000 1.148 224 D HN 1.253 nan 8.370 nan 0.000 0.483 225 G N 2.772 111.622 108.800 0.083 0.000 2.175 225 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 225 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 225 G C 0.004 174.962 174.900 0.096 0.000 0.982 225 G CA 0.169 45.337 45.100 0.112 0.000 0.641 225 G HN 0.593 nan 8.290 nan 0.000 0.527 226 L N 1.766 122.993 121.223 0.007 0.000 2.275 226 L HA 0.859 5.199 4.340 -0.000 0.000 0.288 226 L C -0.104 176.753 176.870 -0.021 0.000 1.046 226 L CA -1.244 53.475 54.840 -0.201 0.000 0.805 226 L CB 0.532 42.399 42.059 -0.320 0.000 1.193 226 L HN 0.496 nan 8.230 nan 0.000 0.426 227 F N 3.048 122.876 119.950 -0.203 0.000 2.686 227 F HA 0.824 5.351 4.527 -0.000 0.000 0.311 227 F C -1.352 174.393 175.800 -0.091 0.000 1.128 227 F CA -1.332 56.620 58.000 -0.079 0.000 0.946 227 F CB 1.458 40.522 39.000 0.107 0.000 1.336 227 F HN 0.298 nan 8.300 nan 0.000 0.457 228 M N 2.574 122.277 119.600 0.171 0.000 2.395 228 M HA 0.581 5.061 4.480 -0.000 0.000 0.307 228 M C -1.342 175.085 176.300 0.211 0.000 1.091 228 M CA -0.233 55.092 55.300 0.043 0.000 0.919 228 M CB 2.440 35.007 32.600 -0.055 0.000 1.662 228 M HN 0.543 nan 8.290 nan 0.000 0.440 229 I N 2.629 123.271 120.570 0.120 0.000 2.355 229 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 229 I C -0.861 175.296 176.117 0.066 0.000 0.999 229 I CA -0.936 60.451 61.300 0.145 0.000 1.163 229 I CB 0.934 39.000 38.000 0.110 0.000 1.316 229 I HN 0.606 nan 8.210 nan 0.000 0.454 230 Y N 6.189 126.461 120.300 -0.047 0.000 2.712 230 Y HA 0.316 4.866 4.550 -0.000 0.000 0.333 230 Y C 0.714 176.555 175.900 -0.097 0.000 1.225 230 Y CA -0.147 57.905 58.100 -0.081 0.000 1.499 230 Y CB 0.660 39.055 38.460 -0.108 0.000 1.288 230 Y HN 0.589 nan 8.280 nan 0.000 0.575 231 G N 6.615 114.969 108.800 -0.744 0.000 2.389 231 G HA2 0.413 4.373 3.960 -0.000 0.000 0.317 231 G HA3 0.413 4.373 3.960 -0.000 0.000 0.317 231 G C -0.836 173.478 174.900 -0.977 0.000 1.137 231 G CA -1.095 43.630 45.100 -0.625 0.000 0.870 231 G HN 0.779 nan 8.290 nan 0.000 0.496 232 R N 0.575 120.800 120.500 -0.458 0.000 2.679 232 R HA 0.253 4.593 4.340 -0.000 0.000 0.269 232 R C -0.122 176.104 176.300 -0.123 0.000 1.076 232 R CA 0.063 56.042 56.100 -0.201 0.000 1.160 232 R CB 0.680 30.971 30.300 -0.014 0.000 1.054 232 R HN 0.534 nan 8.270 nan 0.000 0.507 233 Q N 0.039 119.856 119.800 0.028 0.000 2.394 233 Q HA 0.173 4.513 4.340 -0.000 0.000 0.273 233 Q C -0.904 175.145 176.000 0.082 0.000 1.089 233 Q CA -0.571 55.261 55.803 0.048 0.000 0.812 233 Q CB 2.624 31.412 28.738 0.082 0.000 1.353 233 Q HN 0.523 nan 8.270 nan 0.000 0.438 234 S N 0.167 115.901 115.700 0.057 0.000 2.626 234 S HA -0.082 4.388 4.470 -0.000 0.000 0.303 234 S C 0.524 175.165 174.600 0.069 0.000 1.256 234 S CA 0.427 58.661 58.200 0.057 0.000 1.069 234 S CB -0.332 62.890 63.200 0.035 0.000 0.807 234 S HN 0.884 nan 8.310 nan 0.000 0.500 235 C N 3.491 122.835 119.300 0.074 0.000 4.400 235 C HA -0.177 4.283 4.460 -0.000 0.000 0.275 235 C C 1.400 176.450 174.990 0.100 0.000 1.391 235 C CA 0.747 59.809 59.018 0.073 0.000 1.816 235 C CB -2.895 24.875 27.740 0.049 0.000 1.404 235 C HN 1.071 nan 8.230 nan 0.000 0.754 236 D N 1.630 122.114 120.400 0.140 0.000 2.104 236 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 236 D C 1.546 177.948 176.300 0.169 0.000 0.994 236 D CA 2.399 56.512 54.000 0.189 0.000 0.830 236 D CB -1.057 39.919 40.800 0.292 0.000 0.959 236 D HN 0.681 nan 8.370 nan 0.000 0.452 237 T N -2.487 112.161 114.554 0.158 0.000 3.163 237 T HA 0.046 4.396 4.350 -0.000 0.000 0.260 237 T C 1.754 176.494 174.700 0.065 0.000 1.156 237 T CA 0.084 62.250 62.100 0.109 0.000 1.072 237 T CB -0.260 68.656 68.868 0.079 0.000 0.937 237 T HN 0.135 nan 8.240 nan 0.000 0.528 238 R N 1.371 121.910 120.500 0.066 0.000 2.127 238 R HA -0.033 4.307 4.340 -0.000 0.000 0.238 238 R C 2.288 178.611 176.300 0.037 0.000 1.134 238 R CA 1.273 57.400 56.100 0.045 0.000 0.975 238 R CB -0.253 30.073 30.300 0.044 0.000 0.865 238 R HN 0.460 nan 8.270 nan 0.000 0.447 239 K N -0.217 120.214 120.400 0.051 0.000 2.360 239 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 239 K C 1.545 178.147 176.600 0.003 0.000 1.046 239 K CA 0.794 57.103 56.287 0.036 0.000 0.945 239 K CB 0.129 32.669 32.500 0.065 0.000 0.750 239 K HN 0.069 nan 8.250 nan 0.000 0.464 240 M N 0.781 120.380 119.600 -0.002 0.000 2.556 240 M HA 0.077 4.557 4.480 -0.000 0.000 0.245 240 M C -0.133 176.148 176.300 -0.032 0.000 1.128 240 M CA 0.634 55.910 55.300 -0.039 0.000 1.069 240 M CB -0.280 32.294 32.600 -0.043 0.000 1.469 240 M HN 0.026 nan 8.290 nan 0.000 0.494 241 E N 1.599 121.791 120.200 -0.013 0.000 2.354 241 E HA 0.054 4.404 4.350 -0.000 0.000 0.269 241 E C 0.163 176.756 176.600 -0.012 0.000 1.036 241 E CA -0.174 56.221 56.400 -0.008 0.000 0.876 241 E CB 0.985 30.689 29.700 0.006 0.000 1.009 241 E HN 0.129 nan 8.360 nan 0.000 0.416 242 E N 1.347 121.540 120.200 -0.011 0.000 2.366 242 E HA 0.022 4.372 4.350 -0.000 0.000 0.266 242 E C 0.441 177.039 176.600 -0.004 0.000 1.015 242 E CA 0.523 56.916 56.400 -0.011 0.000 0.906 242 E CB 0.436 30.130 29.700 -0.010 0.000 0.979 242 E HN 0.803 nan 8.360 nan 0.000 0.443 243 G N 3.150 111.946 108.800 -0.008 0.000 2.179 243 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 243 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 243 G C 0.343 175.242 174.900 -0.002 0.000 1.010 243 G CA 0.246 45.343 45.100 -0.005 0.000 0.736 243 G HN 0.796 nan 8.290 nan 0.000 0.513 244 A N -0.645 122.173 122.820 -0.004 0.000 2.546 244 A HA 0.513 4.833 4.320 -0.000 0.000 0.243 244 A C 0.960 178.542 177.584 -0.004 0.000 1.063 244 A CA 1.569 53.607 52.037 0.001 0.000 0.757 244 A CB 0.425 19.427 19.000 0.003 0.000 0.991 244 A HN 0.778 nan 8.150 nan 0.000 0.503 245 D N 1.074 121.472 120.400 -0.002 0.000 2.377 245 D HA -0.004 4.636 4.640 -0.000 0.000 0.098 245 D C 1.243 177.539 176.300 -0.007 0.000 1.462 245 D CA 0.458 54.453 54.000 -0.009 0.000 1.354 245 D CB -0.643 40.149 40.800 -0.013 0.000 2.416 245 D HN 0.290 nan 8.370 nan 0.000 0.206 246 I N 1.446 122.006 120.570 -0.018 0.000 2.286 246 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 246 I C 1.002 177.106 176.117 -0.021 0.000 1.115 246 I CA 1.310 62.591 61.300 -0.031 0.000 1.392 246 I CB -0.121 37.833 38.000 -0.077 0.000 1.065 246 I HN 0.112 nan 8.210 nan 0.000 0.418 247 D N 0.539 120.932 120.400 -0.012 0.000 2.371 247 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 247 D C 2.130 178.436 176.300 0.010 0.000 0.986 247 D CA 0.742 54.741 54.000 -0.002 0.000 0.899 247 D CB 0.048 40.855 40.800 0.012 0.000 0.902 247 D HN 0.345 nan 8.370 nan 0.000 0.530 248 L N -0.851 120.382 121.223 0.016 0.000 2.341 248 L HA 0.122 4.462 4.340 -0.000 0.000 0.214 248 L C 2.132 179.025 176.870 0.037 0.000 1.115 248 L CA 0.667 55.524 54.840 0.028 0.000 0.820 248 L CB -0.273 41.803 42.059 0.028 0.000 0.944 248 L HN 0.144 nan 8.230 nan 0.000 0.452 249 G N 0.415 109.245 108.800 0.049 0.000 2.855 249 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.231 249 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.231 249 G C 0.480 175.501 174.900 0.202 0.000 1.242 249 G CA 0.604 45.766 45.100 0.102 0.000 0.789 249 G HN 0.389 nan 8.290 nan 0.000 0.517 250 N N 0.297 119.090 118.700 0.155 0.000 2.682 250 N HA 0.373 5.113 4.740 -0.000 0.000 0.252 250 N C 0.800 176.352 175.510 0.071 0.000 1.081 250 N CA 0.095 53.254 53.050 0.181 0.000 0.844 250 N CB 1.217 39.860 38.487 0.260 0.000 1.167 250 N HN 0.497 nan 8.380 nan 0.000 0.523 251 K N 1.538 121.940 120.400 0.002 0.000 2.103 251 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 251 K C 0.889 177.413 176.600 -0.127 0.000 1.052 251 K CA 1.112 57.372 56.287 -0.045 0.000 0.945 251 K CB 0.419 32.886 32.500 -0.055 0.000 0.722 251 K HN 0.393 nan 8.250 nan 0.000 0.443 252 Q N -0.503 119.108 119.800 -0.314 0.000 2.137 252 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 252 Q C 0.016 175.700 176.000 -0.527 0.000 0.960 252 Q CA 0.999 56.418 55.803 -0.640 0.000 0.847 252 Q CB 0.209 28.127 28.738 -1.367 0.000 0.915 252 Q HN 0.118 nan 8.270 nan 0.000 0.448 253 F N -1.223 118.785 119.950 0.096 0.000 2.577 253 F HA 0.722 5.249 4.527 -0.000 0.000 0.318 253 F C 0.665 176.534 175.800 0.115 0.000 1.065 253 F CA -0.925 57.141 58.000 0.110 0.000 0.929 253 F CB 2.070 41.139 39.000 0.116 0.000 1.237 253 F HN -0.067 nan 8.300 nan 0.000 0.468 254 G N -0.636 108.360 108.800 0.326 0.000 2.554 254 G HA2 0.592 4.552 3.960 -0.000 0.000 0.306 254 G HA3 0.592 4.552 3.960 -0.000 0.000 0.306 254 G C -1.658 173.358 174.900 0.193 0.000 1.320 254 G CA -0.469 44.766 45.100 0.225 0.000 0.800 254 G HN 0.943 nan 8.290 nan 0.000 0.481 255 G N -0.532 108.359 108.800 0.150 0.000 2.719 255 G HA2 0.562 4.522 3.960 -0.000 0.000 0.284 255 G HA3 0.562 4.522 3.960 -0.000 0.000 0.284 255 G C -1.288 173.678 174.900 0.111 0.000 1.488 255 G CA -0.367 44.807 45.100 0.123 0.000 1.139 255 G HN 0.467 nan 8.290 nan 0.000 0.552 256 Q N 0.728 120.601 119.800 0.122 0.000 2.345 256 Q HA 0.619 4.959 4.340 -0.000 0.000 0.268 256 Q C -0.630 175.402 176.000 0.053 0.000 1.054 256 Q CA -0.657 55.210 55.803 0.107 0.000 0.835 256 Q CB 2.411 31.284 28.738 0.225 0.000 1.339 256 Q HN 0.561 nan 8.270 nan 0.000 0.447 257 E N 0.365 120.550 120.200 -0.025 0.000 2.222 257 E HA 0.842 5.192 4.350 -0.000 0.000 0.272 257 E C -1.259 175.279 176.600 -0.103 0.000 0.982 257 E CA -0.628 55.749 56.400 -0.039 0.000 0.842 257 E CB 1.844 31.527 29.700 -0.027 0.000 1.144 257 E HN 0.581 nan 8.360 nan 0.000 0.397 258 A N 1.276 124.059 122.820 -0.061 0.000 2.594 258 A HA 0.612 4.932 4.320 -0.000 0.000 0.291 258 A C -1.704 175.829 177.584 -0.085 0.000 1.105 258 A CA -0.794 51.196 52.037 -0.079 0.000 0.694 258 A CB 0.932 19.916 19.000 -0.027 0.000 1.291 258 A HN 0.484 nan 8.150 nan 0.000 0.410 259 L N 1.622 122.781 121.223 -0.106 0.000 2.278 259 L HA 0.568 4.908 4.340 -0.000 0.000 0.287 259 L C -0.757 176.029 176.870 -0.141 0.000 1.072 259 L CA 0.050 54.811 54.840 -0.132 0.000 0.819 259 L CB 0.915 42.891 42.059 -0.137 0.000 1.176 259 L HN 0.388 nan 8.230 nan 0.000 0.435 260 V N 6.555 126.389 119.914 -0.134 0.000 2.348 260 V HA 0.335 4.455 4.120 -0.000 0.000 0.270 260 V C 0.008 175.905 176.094 -0.328 0.000 1.037 260 V CA -0.602 61.560 62.300 -0.230 0.000 0.872 260 V CB 1.214 32.974 31.823 -0.105 0.000 1.002 260 V HN 0.520 nan 8.190 nan 0.000 0.464 261 V N 5.897 125.432 119.914 -0.632 0.000 2.394 261 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 261 V C -0.419 175.272 176.094 -0.671 0.000 1.031 261 V CA -0.371 61.544 62.300 -0.643 0.000 0.881 261 V CB 1.383 32.517 31.823 -1.148 0.000 0.982 261 V HN 0.688 nan 8.190 nan 0.000 0.451 262 F N 2.682 122.500 119.950 -0.221 0.000 2.309 262 F HA 0.319 4.846 4.527 -0.000 0.000 0.366 262 F C 0.578 176.345 175.800 -0.055 0.000 1.104 262 F CA -0.766 57.173 58.000 -0.101 0.000 1.179 262 F CB 0.673 39.659 39.000 -0.024 0.000 1.437 262 F HN 0.449 nan 8.300 nan 0.000 0.528 263 D N 4.367 124.811 120.400 0.072 0.000 2.619 263 D HA 0.048 4.688 4.640 -0.000 0.000 0.224 263 D C -0.065 176.302 176.300 0.110 0.000 1.133 263 D CA 0.146 54.219 54.000 0.122 0.000 1.017 263 D CB -0.497 40.436 40.800 0.222 0.000 1.077 263 D HN 0.389 nan 8.370 nan 0.000 0.503 264 N N 1.816 120.576 118.700 0.100 0.000 2.648 264 N HA -0.148 4.592 4.740 -0.000 0.000 0.265 264 N C -0.958 174.604 175.510 0.086 0.000 1.100 264 N CA 0.326 53.422 53.050 0.076 0.000 0.715 264 N CB -0.965 37.559 38.487 0.061 0.000 0.881 264 N HN 0.149 nan 8.380 nan 0.000 0.548 265 V N 2.032 122.001 119.914 0.092 0.000 2.439 265 V HA 0.357 4.477 4.120 -0.000 0.000 0.282 265 V C 0.501 176.612 176.094 0.027 0.000 1.039 265 V CA -0.725 61.627 62.300 0.087 0.000 0.913 265 V CB 1.138 33.051 31.823 0.151 0.000 0.983 265 V HN 0.331 nan 8.190 nan 0.000 0.460 266 F N 6.559 126.467 119.950 -0.070 0.000 2.420 266 F HA 0.545 5.072 4.527 -0.000 0.000 0.352 266 F C -0.171 175.540 175.800 -0.148 0.000 1.108 266 F CA -0.624 57.312 58.000 -0.107 0.000 1.162 266 F CB 0.547 39.508 39.000 -0.065 0.000 1.118 266 F HN 0.239 nan 8.300 nan 0.000 0.510 267 I N 8.766 128.758 120.570 -0.963 0.000 2.355 267 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 267 I C -2.262 173.195 176.117 -1.100 0.000 0.999 267 I CA -2.843 57.941 61.300 -0.861 0.000 1.163 267 I CB 0.999 38.510 38.000 -0.815 0.000 1.316 267 I HN 0.399 nan 8.210 nan 0.000 0.454 268 P HA 0.194 nan 4.420 nan 0.000 0.272 268 P C 0.507 177.658 177.300 -0.248 0.000 1.223 268 P CA -0.093 62.777 63.100 -0.383 0.000 0.784 268 P CB 1.052 32.727 31.700 -0.042 0.000 0.923 269 N N 0.758 119.383 118.700 -0.125 0.000 2.091 269 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 269 N C 0.861 176.347 175.510 -0.039 0.000 1.021 269 N CA 1.417 54.425 53.050 -0.071 0.000 0.862 269 N CB -0.329 38.151 38.487 -0.013 0.000 1.018 269 N HN 0.507 nan 8.380 nan 0.000 0.429 270 D N -0.126 120.262 120.400 -0.021 0.000 2.350 270 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 270 D C 1.190 177.494 176.300 0.007 0.000 0.968 270 D CA 0.624 54.639 54.000 0.024 0.000 0.894 270 D CB 0.154 40.974 40.800 0.033 0.000 0.909 270 D HN 0.106 nan 8.370 nan 0.000 0.520 271 R N -0.012 120.414 120.500 -0.124 0.000 2.393 271 R HA 0.273 4.613 4.340 -0.000 0.000 0.244 271 R C 0.157 176.071 176.300 -0.644 0.000 0.920 271 R CA -0.222 55.694 56.100 -0.308 0.000 1.076 271 R CB 0.314 30.461 30.300 -0.255 0.000 1.119 271 R HN 0.229 nan 8.270 nan 0.000 0.524 272 I N 0.916 121.262 120.570 -0.373 0.000 2.353 272 I HA 0.165 4.335 4.170 -0.000 0.000 0.293 272 I C 0.311 176.336 176.117 -0.153 0.000 0.992 272 I CA -0.278 60.826 61.300 -0.327 0.000 1.268 272 I CB 0.837 38.776 38.000 -0.102 0.000 1.387 272 I HN -0.112 nan 8.210 nan 0.000 0.478 273 F N 5.669 125.555 119.950 -0.107 0.000 2.767 273 F HA 0.391 4.918 4.527 -0.000 0.000 0.323 273 F C -0.130 175.229 175.800 -0.735 0.000 1.091 273 F CA -0.409 57.453 58.000 -0.230 0.000 1.192 273 F CB 0.249 39.211 39.000 -0.064 0.000 1.056 273 F HN 0.211 nan 8.300 nan 0.000 0.571 274 L N -0.124 120.721 121.223 -0.629 0.000 2.588 274 L HA 0.562 4.902 4.340 -0.000 0.000 0.263 274 L C -1.726 174.886 176.870 -0.429 0.000 0.935 274 L CA -0.621 53.823 54.840 -0.660 0.000 0.891 274 L CB 1.842 43.741 42.059 -0.268 0.000 1.318 274 L HN -0.013 nan 8.230 nan 0.000 0.409 275 C N 5.213 124.311 119.300 -0.337 0.000 3.233 275 C HA 0.513 4.973 4.460 -0.000 0.000 0.299 275 C C 0.485 175.444 174.990 -0.052 0.000 1.060 275 C CA 0.066 59.016 59.018 -0.113 0.000 1.382 275 C CB -0.558 27.171 27.740 -0.017 0.000 1.828 275 C HN 0.992 nan 8.230 nan 0.000 0.530 276 Q N 0.751 120.529 119.800 -0.037 0.000 2.342 276 Q HA -0.202 4.138 4.340 -0.000 0.000 0.196 276 Q C -0.120 175.902 176.000 0.036 0.000 0.629 276 Q CA 1.464 57.283 55.803 0.027 0.000 1.365 276 Q CB -0.838 27.919 28.738 0.031 0.000 1.406 276 Q HN 0.884 nan 8.270 nan 0.000 0.840 277 E N 0.984 121.122 120.200 -0.103 0.000 2.053 277 E HA -0.014 4.336 4.350 -0.000 0.000 0.297 277 E C 0.670 177.240 176.600 -0.051 0.000 1.173 277 E CA 0.190 56.461 56.400 -0.214 0.000 1.219 277 E CB -0.590 28.847 29.700 -0.439 0.000 1.103 277 E HN 0.467 nan 8.360 nan 0.000 0.476 278 Y N 0.436 120.782 120.300 0.076 0.000 2.241 278 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 278 Y C 1.435 177.383 175.900 0.081 0.000 1.166 278 Y CA 1.309 59.451 58.100 0.070 0.000 1.203 278 Y CB -0.414 38.077 38.460 0.051 0.000 0.977 278 Y HN 0.264 nan 8.280 nan 0.000 0.529 279 D N -0.736 119.409 120.400 -0.425 0.000 2.371 279 D HA -0.169 4.471 4.640 -0.000 0.000 0.221 279 D C 0.860 176.993 176.300 -0.279 0.000 0.986 279 D CA 0.529 54.355 54.000 -0.289 0.000 0.899 279 D CB -0.774 39.780 40.800 -0.409 0.000 0.902 279 D HN 0.520 nan 8.370 nan 0.000 0.530 280 F N 0.328 120.255 119.950 -0.039 0.000 2.682 280 F HA 0.459 4.986 4.527 0.000 0.000 0.308 280 F C 2.406 178.212 175.800 0.009 0.000 1.093 280 F CA -0.251 57.749 58.000 0.001 0.000 1.244 280 F CB 0.318 39.322 39.000 0.006 0.000 1.052 280 F HN -0.020 nan 8.300 nan 0.000 0.573 281 A N 0.506 123.408 122.820 0.137 0.000 1.883 281 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 281 A C 2.560 180.195 177.584 0.085 0.000 1.186 281 A CA 2.060 54.158 52.037 0.102 0.000 0.624 281 A CB -1.440 17.618 19.000 0.096 0.000 0.822 281 A HN 0.385 nan 8.150 nan 0.000 0.444 282 G N -1.004 107.832 108.800 0.060 0.000 2.448 282 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 282 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 282 G C 1.599 176.532 174.900 0.054 0.000 1.127 282 G CA 1.156 46.285 45.100 0.047 0.000 0.766 282 G HN 0.515 nan 8.290 nan 0.000 0.552 283 M N -0.375 119.261 119.600 0.059 0.000 2.086 283 M HA 0.041 4.521 4.480 -0.000 0.000 0.261 283 M C 2.520 178.893 176.300 0.121 0.000 1.067 283 M CA 1.572 56.926 55.300 0.091 0.000 1.116 283 M CB -0.122 32.568 32.600 0.149 0.000 1.348 283 M HN 0.288 nan 8.290 nan 0.000 0.407 284 M N -0.507 119.171 119.600 0.130 0.000 2.159 284 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 284 M C 1.819 178.211 176.300 0.153 0.000 1.063 284 M CA 1.386 56.761 55.300 0.124 0.000 1.110 284 M CB -0.056 32.593 32.600 0.081 0.000 1.374 284 M HN 0.220 nan 8.290 nan 0.000 0.411 285 V N 0.308 120.301 119.914 0.133 0.000 2.261 285 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 285 V C 2.169 178.354 176.094 0.152 0.000 1.047 285 V CA 2.382 64.775 62.300 0.156 0.000 1.015 285 V CB -0.869 31.024 31.823 0.116 0.000 0.642 285 V HN 0.584 nan 8.190 nan 0.000 0.446 286 E N 0.181 120.440 120.200 0.099 0.000 2.085 286 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 286 E C 2.404 179.029 176.600 0.041 0.000 0.994 286 E CA 1.576 58.011 56.400 0.058 0.000 0.801 286 E CB -0.078 29.644 29.700 0.037 0.000 0.743 286 E HN 0.532 nan 8.360 nan 0.000 0.453 287 R N -0.683 119.862 120.500 0.075 0.000 2.073 287 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 287 R C 2.368 178.753 176.300 0.142 0.000 1.120 287 R CA 1.186 57.305 56.100 0.030 0.000 0.967 287 R CB -0.426 29.938 30.300 0.107 0.000 0.862 287 R HN 0.239 nan 8.270 nan 0.000 0.436 288 F N 1.687 121.708 119.950 0.119 0.000 2.113 288 F HA -0.086 4.440 4.527 -0.000 0.000 0.297 288 F C 2.223 178.103 175.800 0.133 0.000 1.103 288 F CA 1.320 59.416 58.000 0.161 0.000 1.248 288 F CB -0.388 38.668 39.000 0.094 0.000 0.999 288 F HN -0.043 nan 8.300 nan 0.000 0.475 289 A N 0.303 123.147 122.820 0.040 0.000 1.930 289 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 289 A C 2.497 180.008 177.584 -0.122 0.000 1.175 289 A CA 1.485 53.471 52.037 -0.085 0.000 0.627 289 A CB -1.800 17.228 19.000 0.047 0.000 0.815 289 A HN 0.514 nan 8.150 nan 0.000 0.443 290 G N -1.396 107.338 108.800 -0.111 0.000 2.446 290 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 290 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 290 G C 1.449 176.234 174.900 -0.192 0.000 1.168 290 G CA 1.277 46.277 45.100 -0.168 0.000 0.771 290 G HN 0.508 nan 8.290 nan 0.000 0.551 291 Y N -0.230 119.985 120.300 -0.142 0.000 2.181 291 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 291 Y C 2.536 178.297 175.900 -0.231 0.000 1.146 291 Y CA 1.246 59.249 58.100 -0.161 0.000 1.164 291 Y CB -0.826 37.568 38.460 -0.110 0.000 0.982 291 Y HN 0.421 nan 8.280 nan 0.000 0.515 292 H N -0.224 118.630 119.070 -0.361 0.000 2.389 292 H HA -0.115 4.441 4.556 0.000 0.000 0.299 292 H C 2.213 177.130 175.328 -0.686 0.000 1.081 292 H CA 0.923 56.621 56.048 -0.583 0.000 1.345 292 H CB 0.253 29.578 29.762 -0.728 0.000 1.393 292 H HN 0.227 nan 8.280 nan 0.000 0.520 293 R N 0.267 120.577 120.500 -0.316 0.000 2.096 293 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 293 R C 2.555 178.767 176.300 -0.147 0.000 1.127 293 R CA 1.396 57.380 56.100 -0.194 0.000 0.968 293 R CB -0.201 30.058 30.300 -0.068 0.000 0.861 293 R HN 0.502 nan 8.270 nan 0.000 0.440 294 Q N 0.642 120.365 119.800 -0.129 0.000 2.050 294 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 294 Q C 1.885 177.837 176.000 -0.080 0.000 0.980 294 Q CA 1.972 57.726 55.803 -0.082 0.000 0.840 294 Q CB -0.003 28.700 28.738 -0.059 0.000 0.898 294 Q HN 0.213 nan 8.270 nan 0.000 0.424 295 S N 0.133 115.751 115.700 -0.136 0.000 2.380 295 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 295 S C 1.615 176.186 174.600 -0.048 0.000 1.043 295 S CA 1.483 59.620 58.200 -0.105 0.000 1.038 295 S CB -0.471 62.655 63.200 -0.123 0.000 0.872 295 S HN 0.477 nan 8.310 nan 0.000 0.456 296 Y N 1.377 121.679 120.300 0.004 0.000 2.333 296 Y HA 0.019 4.569 4.550 0.000 0.000 0.290 296 Y C 2.594 178.512 175.900 0.029 0.000 1.144 296 Y CA 0.195 58.286 58.100 -0.016 0.000 1.228 296 Y CB -1.287 37.118 38.460 -0.092 0.000 0.985 296 Y HN 0.324 nan 8.280 nan 0.000 0.542 297 G N -0.802 108.095 108.800 0.163 0.000 2.535 297 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.218 297 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.218 297 G C 1.811 176.834 174.900 0.205 0.000 1.122 297 G CA 0.958 46.143 45.100 0.141 0.000 0.769 297 G HN 0.541 nan 8.290 nan 0.000 0.549 298 G N 0.001 108.916 108.800 0.192 0.000 2.789 298 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.207 298 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.207 298 G C 2.014 177.058 174.900 0.241 0.000 1.153 298 G CA 1.136 46.372 45.100 0.227 0.000 0.847 298 G HN 0.595 nan 8.290 nan 0.000 0.615 299 C N 1.130 120.589 119.300 0.266 0.000 2.446 299 C HA 0.194 4.654 4.460 -0.000 0.000 0.277 299 C C 2.488 177.639 174.990 0.269 0.000 1.275 299 C CA 1.245 60.456 59.018 0.321 0.000 1.727 299 C CB -0.625 27.255 27.740 0.234 0.000 2.010 299 C HN 0.189 nan 8.230 nan 0.000 0.486 300 K N 1.290 121.836 120.400 0.245 0.000 2.288 300 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 300 K C 2.142 178.901 176.600 0.265 0.000 1.048 300 K CA 0.921 57.359 56.287 0.251 0.000 0.956 300 K CB -0.568 32.011 32.500 0.132 0.000 0.746 300 K HN 0.575 nan 8.250 nan 0.000 0.461 301 V N 0.789 120.829 119.914 0.209 0.000 2.379 301 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 301 V C 2.442 178.596 176.094 0.099 0.000 1.044 301 V CA 2.117 64.511 62.300 0.157 0.000 1.036 301 V CB -0.910 31.009 31.823 0.160 0.000 0.664 301 V HN 0.368 nan 8.190 nan 0.000 0.453 302 G N -0.064 108.800 108.800 0.105 0.000 2.418 302 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 302 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 302 G C 1.663 176.601 174.900 0.065 0.000 1.158 302 G CA 1.259 46.394 45.100 0.059 0.000 0.771 302 G HN 0.374 nan 8.290 nan 0.000 0.545 303 V N 1.588 121.573 119.914 0.118 0.000 2.343 303 V HA -0.063 4.057 4.120 -0.000 0.000 0.247 303 V C 3.159 179.233 176.094 -0.034 0.000 1.051 303 V CA 1.946 64.284 62.300 0.063 0.000 1.036 303 V CB -1.110 30.774 31.823 0.101 0.000 0.654 303 V HN 0.431 nan 8.190 nan 0.000 0.451 304 G N -0.195 108.639 108.800 0.056 0.000 2.440 304 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 304 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 304 G C 1.236 176.144 174.900 0.014 0.000 1.154 304 G CA 1.096 46.231 45.100 0.059 0.000 0.767 304 G HN 0.498 nan 8.290 nan 0.000 0.552 305 D N 0.254 120.658 120.400 0.007 0.000 2.123 305 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 305 D C 2.767 179.046 176.300 -0.036 0.000 0.992 305 D CA 1.023 55.009 54.000 -0.023 0.000 0.833 305 D CB -0.395 40.380 40.800 -0.041 0.000 0.954 305 D HN 0.255 nan 8.370 nan 0.000 0.455 306 V N 0.607 120.500 119.914 -0.035 0.000 2.427 306 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 306 V C 2.664 178.755 176.094 -0.004 0.000 1.051 306 V CA 0.848 63.109 62.300 -0.064 0.000 1.048 306 V CB -0.443 31.346 31.823 -0.058 0.000 0.666 306 V HN 0.046 nan 8.190 nan 0.000 0.456 307 V N 0.048 119.986 119.914 0.041 0.000 2.343 307 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 307 V C 2.229 178.346 176.094 0.038 0.000 1.051 307 V CA 2.106 64.452 62.300 0.077 0.000 1.036 307 V CB -0.507 31.260 31.823 -0.093 0.000 0.654 307 V HN 0.423 nan 8.190 nan 0.000 0.451 308 I N 0.882 121.456 120.570 0.006 0.000 2.163 308 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 308 I C 2.634 178.734 176.117 -0.027 0.000 1.085 308 I CA 1.890 63.187 61.300 -0.004 0.000 1.347 308 I CB -0.973 37.024 38.000 -0.005 0.000 1.044 308 I HN 0.403 nan 8.210 nan 0.000 0.408 309 G N 0.276 109.047 108.800 -0.049 0.000 2.442 309 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 309 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 309 G C 1.838 176.677 174.900 -0.103 0.000 1.141 309 G CA 0.859 45.909 45.100 -0.083 0.000 0.763 309 G HN 0.507 nan 8.290 nan 0.000 0.554 310 A N 1.108 123.881 122.820 -0.078 0.000 1.898 310 A HA 0.314 4.634 4.320 -0.000 0.000 0.216 310 A C 2.817 180.383 177.584 -0.030 0.000 1.181 310 A CA 2.174 54.180 52.037 -0.051 0.000 0.620 310 A CB -0.760 18.322 19.000 0.136 0.000 0.819 310 A HN 0.754 nan 8.150 nan 0.000 0.442 311 A N -0.089 122.729 122.820 -0.003 0.000 1.902 311 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 311 A C 2.511 180.064 177.584 -0.052 0.000 1.181 311 A CA 2.073 54.102 52.037 -0.012 0.000 0.623 311 A CB -1.032 17.970 19.000 0.004 0.000 0.818 311 A HN 1.033 nan 8.150 nan 0.000 0.443 312 A N -0.552 122.228 122.820 -0.066 0.000 1.902 312 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 312 A C 2.144 179.647 177.584 -0.134 0.000 1.181 312 A CA 1.758 53.745 52.037 -0.083 0.000 0.623 312 A CB -0.644 18.312 19.000 -0.074 0.000 0.818 312 A HN 0.647 nan 8.150 nan 0.000 0.443 313 L N -0.266 120.837 121.223 -0.199 0.000 2.046 313 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 313 L C 2.703 179.297 176.870 -0.459 0.000 1.077 313 L CA 2.091 56.700 54.840 -0.385 0.000 0.747 313 L CB -0.716 41.063 42.059 -0.467 0.000 0.896 313 L HN 0.353 nan 8.230 nan 0.000 0.432 314 A N -0.526 122.141 122.820 -0.254 0.000 1.908 314 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 314 A C 2.460 180.028 177.584 -0.027 0.000 1.181 314 A CA 1.883 53.857 52.037 -0.105 0.000 0.627 314 A CB -1.159 17.832 19.000 -0.014 0.000 0.818 314 A HN 0.570 nan 8.150 nan 0.000 0.445 315 A N 0.036 122.827 122.820 -0.048 0.000 1.902 315 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 315 A C 1.795 179.383 177.584 0.007 0.000 1.181 315 A CA 1.930 53.957 52.037 -0.018 0.000 0.623 315 A CB -0.617 18.357 19.000 -0.044 0.000 0.818 315 A HN 0.469 nan 8.150 nan 0.000 0.443 316 D N -1.142 119.243 120.400 -0.026 0.000 2.097 316 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 316 D C 1.767 178.179 176.300 0.186 0.000 0.989 316 D CA 1.311 55.333 54.000 0.037 0.000 0.827 316 D CB -0.433 40.361 40.800 -0.010 0.000 0.966 316 D HN 0.511 nan 8.370 nan 0.000 0.456 317 Y N 1.331 121.641 120.300 0.016 0.000 2.181 317 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 317 Y C 2.202 178.124 175.900 0.038 0.000 1.146 317 Y CA 0.607 58.722 58.100 0.026 0.000 1.164 317 Y CB -0.867 37.608 38.460 0.026 0.000 0.982 317 Y HN 0.017 nan 8.280 nan 0.000 0.515 318 N N -0.770 118.051 118.700 0.203 0.000 2.270 318 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 318 N C 1.701 177.275 175.510 0.105 0.000 1.016 318 N CA 1.438 54.570 53.050 0.137 0.000 0.870 318 N CB -0.328 38.224 38.487 0.107 0.000 0.979 318 N HN 0.430 nan 8.380 nan 0.000 0.431 319 G N -0.759 108.098 108.800 0.094 0.000 2.130 319 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 319 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 319 G C 0.492 175.421 174.900 0.049 0.000 0.999 319 G CA 0.336 45.477 45.100 0.069 0.000 0.686 319 G HN 0.576 nan 8.290 nan 0.000 0.515 320 A N 0.175 123.018 122.820 0.039 0.000 2.460 320 A HA 0.452 4.772 4.320 -0.000 0.000 0.258 320 A C 2.016 179.587 177.584 -0.023 0.000 1.300 320 A CA 1.213 53.260 52.037 0.016 0.000 0.913 320 A CB -0.081 18.932 19.000 0.021 0.000 1.031 320 A HN 0.747 nan 8.150 nan 0.000 0.512 321 Q N 0.431 120.223 119.800 -0.014 0.000 2.364 321 Q HA -0.092 4.248 4.340 -0.000 0.000 0.207 321 Q C 0.434 176.411 176.000 -0.038 0.000 0.970 321 Q CA 1.005 56.788 55.803 -0.034 0.000 0.888 321 Q CB -0.265 28.461 28.738 -0.020 0.000 0.951 321 Q HN 0.401 nan 8.270 nan 0.000 0.469 322 K N 0.872 121.259 120.400 -0.022 0.000 2.444 322 K HA 0.288 4.608 4.320 -0.000 0.000 0.193 322 K C 0.491 177.077 176.600 -0.023 0.000 1.024 322 K CA 0.489 56.766 56.287 -0.017 0.000 1.077 322 K CB 0.290 32.790 32.500 0.000 0.000 0.833 322 K HN 0.251 nan 8.250 nan 0.000 0.517 323 A N 1.319 124.111 122.820 -0.047 0.000 2.488 323 A HA 0.133 4.453 4.320 -0.000 0.000 0.249 323 A C 1.308 178.849 177.584 -0.072 0.000 1.083 323 A CA -0.016 51.994 52.037 -0.046 0.000 0.768 323 A CB 0.311 19.257 19.000 -0.091 0.000 1.017 323 A HN 0.171 nan 8.150 nan 0.000 0.496 324 S N 0.834 116.539 115.700 0.009 0.000 2.370 324 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 324 S C 1.762 176.371 174.600 0.016 0.000 1.033 324 S CA 2.243 60.452 58.200 0.015 0.000 1.011 324 S CB -0.619 62.609 63.200 0.047 0.000 0.852 324 S HN 1.082 nan 8.310 nan 0.000 0.457 325 H N 0.175 119.248 119.070 0.005 0.000 2.423 325 H HA 0.116 4.672 4.556 0.000 0.000 0.297 325 H C 1.746 177.077 175.328 0.006 0.000 1.075 325 H CA 1.293 57.344 56.048 0.005 0.000 1.342 325 H CB -0.544 29.222 29.762 0.007 0.000 1.395 325 H HN 0.171 nan 8.280 nan 0.000 0.530 326 V N 1.188 120.726 119.914 -0.626 0.000 2.307 326 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 326 V C 2.326 178.324 176.094 -0.161 0.000 1.045 326 V CA 2.157 64.218 62.300 -0.398 0.000 1.024 326 V CB -0.484 31.098 31.823 -0.401 0.000 0.651 326 V HN 0.389 nan 8.190 nan 0.000 0.449 327 K N -0.082 120.243 120.400 -0.125 0.000 2.063 327 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 327 K C 1.948 178.527 176.600 -0.036 0.000 1.048 327 K CA 2.059 58.309 56.287 -0.063 0.000 0.928 327 K CB -0.295 32.177 32.500 -0.046 0.000 0.713 327 K HN 0.456 nan 8.250 nan 0.000 0.442 328 D N 0.542 120.928 120.400 -0.023 0.000 2.149 328 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 328 D C 1.474 177.775 176.300 0.002 0.000 0.972 328 D CA 1.176 55.174 54.000 -0.003 0.000 0.835 328 D CB 0.261 41.072 40.800 0.018 0.000 0.966 328 D HN 0.059 nan 8.370 nan 0.000 0.476 329 K N -0.420 119.984 120.400 0.006 0.000 2.097 329 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 329 K C 2.133 178.736 176.600 0.006 0.000 1.050 329 K CA 0.624 56.920 56.287 0.016 0.000 0.938 329 K CB -0.003 32.517 32.500 0.033 0.000 0.718 329 K HN 0.213 nan 8.250 nan 0.000 0.442 330 L N 0.669 121.887 121.223 -0.009 0.000 2.093 330 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 330 L C 2.228 179.100 176.870 0.002 0.000 1.085 330 L CA 0.977 55.812 54.840 -0.007 0.000 0.755 330 L CB -0.338 41.708 42.059 -0.022 0.000 0.904 330 L HN 0.154 nan 8.230 nan 0.000 0.435 331 I N -0.305 120.265 120.570 0.001 0.000 2.226 331 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 331 I C 2.614 178.748 176.117 0.029 0.000 1.100 331 I CA 1.067 62.373 61.300 0.010 0.000 1.374 331 I CB -0.152 37.845 38.000 -0.004 0.000 1.057 331 I HN 0.236 nan 8.210 nan 0.000 0.413 332 E N 1.134 121.344 120.200 0.017 0.000 2.051 332 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 332 E C 2.193 178.813 176.600 0.034 0.000 0.991 332 E CA 1.681 58.097 56.400 0.027 0.000 0.799 332 E CB -0.199 29.505 29.700 0.007 0.000 0.748 332 E HN 0.320 nan 8.360 nan 0.000 0.449 333 M N -0.477 119.137 119.600 0.025 0.000 2.082 333 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 333 M C 2.222 178.539 176.300 0.028 0.000 1.069 333 M CA 2.158 57.475 55.300 0.028 0.000 1.102 333 M CB -0.524 32.095 32.600 0.032 0.000 1.336 333 M HN 0.087 nan 8.290 nan 0.000 0.404 334 T N -1.148 113.426 114.554 0.033 0.000 2.708 334 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 334 T C 1.736 176.463 174.700 0.045 0.000 1.037 334 T CA 1.522 63.642 62.100 0.033 0.000 1.146 334 T CB -0.613 68.273 68.868 0.030 0.000 0.865 334 T HN 0.497 nan 8.240 nan 0.000 0.435 335 H N 1.132 120.184 119.070 -0.030 0.000 2.290 335 H HA -0.033 4.523 4.556 -0.000 0.000 0.298 335 H C 2.253 177.541 175.328 -0.066 0.000 1.087 335 H CA 1.408 57.431 56.048 -0.041 0.000 1.291 335 H CB -0.334 29.390 29.762 -0.064 0.000 1.369 335 H HN 0.286 nan 8.280 nan 0.000 0.492 336 L N 0.377 121.445 121.223 -0.258 0.000 2.017 336 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 336 L C 2.616 179.429 176.870 -0.095 0.000 1.073 336 L CA 1.461 56.050 54.840 -0.418 0.000 0.745 336 L CB -0.586 41.206 42.059 -0.446 0.000 0.894 336 L HN 0.301 nan 8.230 nan 0.000 0.432 337 N N -0.078 118.620 118.700 -0.002 0.000 2.120 337 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 337 N C 1.789 177.349 175.510 0.083 0.000 1.024 337 N CA 1.195 54.296 53.050 0.084 0.000 0.852 337 N CB 0.065 38.595 38.487 0.072 0.000 1.003 337 N HN 0.161 nan 8.380 nan 0.000 0.424 338 E N -0.742 119.476 120.200 0.031 0.000 2.274 338 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 338 E C 1.631 178.287 176.600 0.092 0.000 0.996 338 E CA 0.620 57.068 56.400 0.080 0.000 0.840 338 E CB -0.341 29.393 29.700 0.056 0.000 0.772 338 E HN 0.413 nan 8.360 nan 0.000 0.491 339 T N 1.600 116.153 114.554 -0.001 0.000 2.777 339 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 339 T C 2.105 176.883 174.700 0.131 0.000 1.040 339 T CA 0.615 62.736 62.100 0.034 0.000 1.141 339 T CB -0.126 68.744 68.868 0.003 0.000 0.868 339 T HN 0.101 nan 8.240 nan 0.000 0.444 340 L N -0.195 121.140 121.223 0.186 0.000 1.989 340 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 340 L C 2.383 179.343 176.870 0.151 0.000 1.071 340 L CA 1.782 56.714 54.840 0.154 0.000 0.749 340 L CB -0.767 41.394 42.059 0.170 0.000 0.890 340 L HN 0.232 nan 8.230 nan 0.000 0.431 341 Y N 0.341 120.671 120.300 0.049 0.000 2.151 341 Y HA -0.338 4.212 4.550 -0.000 0.000 0.284 341 Y C 2.710 178.624 175.900 0.023 0.000 1.166 341 Y CA 1.423 59.545 58.100 0.036 0.000 1.163 341 Y CB -0.686 37.794 38.460 0.032 0.000 0.974 341 Y HN 0.194 nan 8.280 nan 0.000 0.511 342 C N -0.973 118.335 119.300 0.014 0.000 2.413 342 C HA -0.243 4.217 4.460 -0.000 0.000 0.276 342 C C 3.000 177.937 174.990 -0.089 0.000 1.248 342 C CA 1.178 60.153 59.018 -0.072 0.000 1.742 342 C CB -1.719 26.024 27.740 0.006 0.000 2.017 342 C HN 0.767 nan 8.230 nan 0.000 0.481 343 C N 0.585 119.862 119.300 -0.038 0.000 2.446 343 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 343 C C 2.945 177.893 174.990 -0.070 0.000 1.275 343 C CA 1.177 60.170 59.018 -0.042 0.000 1.727 343 C CB -1.863 25.863 27.740 -0.023 0.000 2.010 343 C HN 0.767 nan 8.230 nan 0.000 0.486 344 G N 0.919 109.672 108.800 -0.078 0.000 2.421 344 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 344 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 344 G C 1.414 176.216 174.900 -0.162 0.000 1.171 344 G CA 0.756 45.800 45.100 -0.094 0.000 0.775 344 G HN 0.399 nan 8.290 nan 0.000 0.543 345 I N 1.716 122.115 120.570 -0.285 0.000 2.315 345 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 345 I C 3.194 179.213 176.117 -0.164 0.000 1.117 345 I CA 1.257 62.387 61.300 -0.283 0.000 1.404 345 I CB -1.106 36.623 38.000 -0.452 0.000 1.071 345 I HN 0.269 nan 8.210 nan 0.000 0.419 346 A N 0.824 123.567 122.820 -0.129 0.000 1.929 346 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 346 A C 2.547 180.096 177.584 -0.059 0.000 1.176 346 A CA 1.527 53.518 52.037 -0.077 0.000 0.628 346 A CB -1.064 17.904 19.000 -0.054 0.000 0.816 346 A HN 0.663 nan 8.150 nan 0.000 0.444 347 C N -1.243 118.018 119.300 -0.066 0.000 2.432 347 C HA 0.053 4.513 4.460 -0.000 0.000 0.282 347 C C 2.654 177.604 174.990 -0.067 0.000 1.388 347 C CA 0.893 59.878 59.018 -0.055 0.000 1.777 347 C CB -1.426 26.276 27.740 -0.062 0.000 1.882 347 C HN 0.415 nan 8.230 nan 0.000 0.520 348 S N 1.896 117.546 115.700 -0.084 0.000 2.345 348 S HA 0.096 4.566 4.470 -0.000 0.000 0.219 348 S C 2.406 176.969 174.600 -0.061 0.000 1.031 348 S CA 1.394 59.539 58.200 -0.092 0.000 0.984 348 S CB -0.683 62.447 63.200 -0.116 0.000 0.874 348 S HN 0.886 nan 8.310 nan 0.000 0.451 349 A N 1.455 124.242 122.820 -0.054 0.000 2.019 349 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 349 A C 1.646 179.237 177.584 0.012 0.000 1.164 349 A CA 1.146 53.166 52.037 -0.028 0.000 0.644 349 A CB -0.236 18.743 19.000 -0.036 0.000 0.805 349 A HN 0.294 nan 8.150 nan 0.000 0.449 350 E N 0.255 120.466 120.200 0.019 0.000 2.419 350 E HA 0.156 4.506 4.350 -0.000 0.000 0.190 350 E C 0.967 177.641 176.600 0.124 0.000 1.040 350 E CA 0.292 56.729 56.400 0.063 0.000 0.900 350 E CB -0.310 29.418 29.700 0.047 0.000 1.054 350 E HN 0.495 nan 8.360 nan 0.000 0.462 351 G N 0.864 109.711 108.800 0.078 0.000 2.653 351 G HA2 0.294 4.253 3.960 -0.000 0.000 0.265 351 G HA3 0.294 4.253 3.960 -0.000 0.000 0.265 351 G C -0.479 174.521 174.900 0.167 0.000 1.237 351 G CA -0.197 44.911 45.100 0.012 0.000 0.946 351 G HN 0.178 nan 8.290 nan 0.000 0.522 352 Y N -3.332 116.997 120.300 0.049 0.000 2.677 352 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 352 Y C -2.932 172.605 175.900 -0.605 0.000 1.196 352 Y CA -3.045 54.944 58.100 -0.186 0.000 1.059 352 Y CB 0.684 39.075 38.460 -0.115 0.000 1.315 352 Y HN 0.466 nan 8.280 nan 0.000 0.455 353 P HA 0.206 nan 4.420 nan 0.000 0.278 353 P C -0.144 177.077 177.300 -0.132 0.000 1.238 353 P CA -0.070 62.615 63.100 -0.692 0.000 0.794 353 P CB 1.575 32.924 31.700 -0.584 0.000 0.955 354 T N -1.262 113.251 114.554 -0.069 0.000 2.788 354 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 354 T C 1.586 176.264 174.700 -0.037 0.000 0.984 354 T CA -0.022 62.095 62.100 0.028 0.000 0.972 354 T CB 0.199 69.107 68.868 0.065 0.000 1.039 354 T HN 0.348 nan 8.240 nan 0.000 0.530 355 A N 0.661 123.464 122.820 -0.029 0.000 1.948 355 A HA 0.101 4.421 4.320 -0.000 0.000 0.220 355 A C 2.604 179.938 177.584 -0.416 0.000 1.177 355 A CA 1.983 53.967 52.037 -0.088 0.000 0.636 355 A CB -1.593 17.452 19.000 0.075 0.000 0.815 355 A HN 1.282 nan 8.150 nan 0.000 0.449 356 A N -2.329 120.146 122.820 -0.574 0.000 2.121 356 A HA 0.336 4.656 4.320 -0.000 0.000 0.218 356 A C 2.067 179.525 177.584 -0.210 0.000 1.154 356 A CA 1.597 53.117 52.037 -0.862 0.000 0.679 356 A CB -0.778 17.850 19.000 -0.620 0.000 0.795 356 A HN 1.915 nan 8.150 nan 0.000 0.458 357 G N -0.613 108.157 108.800 -0.050 0.000 2.238 357 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 357 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 357 G C 0.123 175.115 174.900 0.153 0.000 0.996 357 G CA 0.206 45.336 45.100 0.050 0.000 0.632 357 G HN 0.990 nan 8.290 nan 0.000 0.503 358 N N 0.342 119.183 118.700 0.234 0.000 2.467 358 N HA 0.468 5.208 4.740 -0.000 0.000 0.262 358 N C -0.595 175.054 175.510 0.232 0.000 1.234 358 N CA -0.210 52.987 53.050 0.244 0.000 0.952 358 N CB 0.740 39.321 38.487 0.157 0.000 1.158 358 N HN 0.149 nan 8.380 nan 0.000 0.463 359 Y N -0.786 119.593 120.300 0.131 0.000 2.320 359 Y HA 0.271 4.821 4.550 0.000 0.000 0.324 359 Y C 0.784 176.736 175.900 0.086 0.000 1.190 359 Y CA -0.361 57.775 58.100 0.059 0.000 1.215 359 Y CB 1.107 39.581 38.460 0.022 0.000 1.221 359 Y HN 0.565 nan 8.280 nan 0.000 0.486 360 Q N 3.459 123.184 119.800 -0.125 0.000 2.413 360 Q HA 0.537 4.877 4.340 -0.000 0.000 0.276 360 Q C -0.862 174.791 176.000 -0.579 0.000 1.099 360 Q CA -1.154 54.448 55.803 -0.334 0.000 0.814 360 Q CB 1.594 30.046 28.738 -0.476 0.000 1.379 360 Q HN 0.665 nan 8.270 nan 0.000 0.436 361 I N -0.299 119.998 120.570 -0.454 0.000 2.945 361 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 361 I C 0.104 176.081 176.117 -0.233 0.000 1.093 361 I CA -0.131 60.988 61.300 -0.301 0.000 1.336 361 I CB 0.141 38.014 38.000 -0.211 0.000 1.435 361 I HN 0.775 nan 8.210 nan 0.000 0.593 362 D N 3.020 123.394 120.400 -0.043 0.000 2.382 362 D HA 0.069 4.709 4.640 -0.000 0.000 0.259 362 D C 1.040 177.352 176.300 0.020 0.000 1.224 362 D CA 0.075 54.135 54.000 0.100 0.000 0.894 362 D CB 0.802 41.650 40.800 0.081 0.000 1.127 362 D HN 0.593 nan 8.370 nan 0.000 0.487 363 L N 4.057 125.303 121.223 0.039 0.000 2.156 363 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 363 L C 2.292 179.150 176.870 -0.019 0.000 1.095 363 L CA 0.291 55.121 54.840 -0.016 0.000 0.770 363 L CB -0.312 41.744 42.059 -0.004 0.000 0.914 363 L HN 0.439 nan 8.230 nan 0.000 0.439 364 L N 0.005 121.224 121.223 -0.005 0.000 2.027 364 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 364 L C 2.249 179.106 176.870 -0.021 0.000 1.074 364 L CA 1.799 56.631 54.840 -0.014 0.000 0.745 364 L CB -0.395 41.657 42.059 -0.010 0.000 0.898 364 L HN 0.102 nan 8.230 nan 0.000 0.433 365 L N -0.590 120.622 121.223 -0.018 0.000 2.141 365 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 365 L C 2.671 179.518 176.870 -0.038 0.000 1.094 365 L CA 0.930 55.755 54.840 -0.026 0.000 0.763 365 L CB -1.065 40.981 42.059 -0.021 0.000 0.908 365 L HN 0.367 nan 8.230 nan 0.000 0.437 366 A N 0.376 123.168 122.820 -0.046 0.000 1.933 366 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 366 A C 2.062 179.618 177.584 -0.046 0.000 1.175 366 A CA 1.678 53.681 52.037 -0.056 0.000 0.628 366 A CB -0.480 18.471 19.000 -0.082 0.000 0.814 366 A HN 0.408 nan 8.150 nan 0.000 0.444 367 N N 0.072 118.746 118.700 -0.043 0.000 2.188 367 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 367 N C 1.681 177.161 175.510 -0.050 0.000 1.018 367 N CA 1.470 54.495 53.050 -0.041 0.000 0.858 367 N CB -0.400 38.066 38.487 -0.035 0.000 0.989 367 N HN 0.268 nan 8.380 nan 0.000 0.426 368 V N 0.646 120.531 119.914 -0.048 0.000 2.358 368 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 368 V C 2.649 178.697 176.094 -0.076 0.000 1.047 368 V CA 1.208 63.473 62.300 -0.059 0.000 1.035 368 V CB -0.592 31.205 31.823 -0.043 0.000 0.658 368 V HN 0.430 nan 8.190 nan 0.000 0.452 369 C N 0.916 120.182 119.300 -0.058 0.000 2.388 369 C HA -0.244 4.216 4.460 -0.000 0.000 0.277 369 C C 2.955 177.906 174.990 -0.064 0.000 1.210 369 C CA 2.163 61.150 59.018 -0.052 0.000 1.743 369 C CB -0.787 26.939 27.740 -0.024 0.000 2.047 369 C HN 0.604 nan 8.230 nan 0.000 0.458 370 K N 0.708 121.087 120.400 -0.035 0.000 2.103 370 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 370 K C 2.126 178.650 176.600 -0.126 0.000 1.048 370 K CA 2.215 58.480 56.287 -0.038 0.000 0.930 370 K CB -0.734 31.773 32.500 0.011 0.000 0.716 370 K HN 0.674 nan 8.250 nan 0.000 0.444 371 Q N 0.529 120.249 119.800 -0.132 0.000 2.084 371 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 371 Q C 1.538 177.376 176.000 -0.269 0.000 0.978 371 Q CA 1.837 57.539 55.803 -0.168 0.000 0.844 371 Q CB -0.201 28.457 28.738 -0.133 0.000 0.898 371 Q HN 0.403 nan 8.270 nan 0.000 0.426 372 N N -0.144 118.355 118.700 -0.336 0.000 2.244 372 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 372 N C 1.424 176.578 175.510 -0.593 0.000 1.016 372 N CA 0.893 53.542 53.050 -0.667 0.000 0.866 372 N CB -0.086 37.977 38.487 -0.707 0.000 0.980 372 N HN 0.313 nan 8.380 nan 0.000 0.430 373 I N 1.457 121.832 120.570 -0.325 0.000 2.423 373 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 373 I C 2.105 178.074 176.117 -0.246 0.000 1.151 373 I CA 1.282 62.429 61.300 -0.255 0.000 1.421 373 I CB -1.459 36.399 38.000 -0.237 0.000 1.079 373 I HN 0.227 nan 8.210 nan 0.000 0.431 374 T N -2.307 112.102 114.554 -0.241 0.000 3.085 374 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 374 T C 1.898 176.520 174.700 -0.130 0.000 1.127 374 T CA 0.568 62.556 62.100 -0.186 0.000 1.103 374 T CB 0.054 68.791 68.868 -0.218 0.000 0.921 374 T HN 0.339 nan 8.240 nan 0.000 0.510 375 R N -1.131 119.277 120.500 -0.154 0.000 2.144 375 R HA 0.377 4.717 4.340 -0.000 0.000 0.195 375 R C 1.832 178.250 176.300 0.197 0.000 1.077 375 R CA 0.190 56.265 56.100 -0.043 0.000 1.120 375 R CB -0.079 30.151 30.300 -0.117 0.000 1.060 375 R HN 0.234 nan 8.270 nan 0.000 0.520 376 F N 1.320 121.269 119.950 -0.001 0.000 2.163 376 F HA 0.098 4.625 4.527 -0.000 0.000 0.297 376 F C -0.777 175.020 175.800 -0.004 0.000 1.094 376 F CA -0.045 57.959 58.000 0.007 0.000 1.290 376 F CB -1.781 37.214 39.000 -0.007 0.000 1.017 376 F HN -0.086 nan 8.300 nan 0.000 0.483 377 P HA -0.202 nan 4.420 nan 0.000 0.216 377 P C 1.405 178.647 177.300 -0.098 0.000 1.150 377 P CA 1.647 64.604 63.100 -0.238 0.000 0.843 377 P CB -0.273 30.910 31.700 -0.862 0.000 0.787 378 Y N -0.456 119.798 120.300 -0.077 0.000 2.224 378 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 378 Y C 2.572 178.496 175.900 0.040 0.000 1.146 378 Y CA 1.475 59.563 58.100 -0.020 0.000 1.182 378 Y CB -0.708 37.730 38.460 -0.037 0.000 0.983 378 Y HN 0.001 nan 8.280 nan 0.000 0.524 379 E N 0.439 120.769 120.200 0.217 0.000 2.112 379 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 379 E C 1.890 178.560 176.600 0.117 0.000 0.979 379 E CA 0.995 57.482 56.400 0.145 0.000 0.814 379 E CB -0.450 29.321 29.700 0.118 0.000 0.762 379 E HN 0.472 nan 8.360 nan 0.000 0.460 380 I N -0.245 120.407 120.570 0.137 0.000 2.208 380 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 380 I C 2.179 178.377 176.117 0.134 0.000 1.097 380 I CA 0.794 62.178 61.300 0.141 0.000 1.363 380 I CB -0.243 37.881 38.000 0.207 0.000 1.051 380 I HN 0.054 nan 8.210 nan 0.000 0.413 381 V N 0.729 120.738 119.914 0.158 0.000 2.343 381 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 381 V C 2.658 178.797 176.094 0.075 0.000 1.051 381 V CA 1.918 64.282 62.300 0.106 0.000 1.036 381 V CB -0.693 31.186 31.823 0.094 0.000 0.654 381 V HN 0.405 nan 8.190 nan 0.000 0.451 382 R N -0.301 120.250 120.500 0.086 0.000 2.081 382 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 382 R C 2.257 178.594 176.300 0.061 0.000 1.131 382 R CA 1.622 57.765 56.100 0.072 0.000 0.960 382 R CB -0.244 30.105 30.300 0.080 0.000 0.856 382 R HN 0.452 nan 8.270 nan 0.000 0.436 383 L N 0.050 121.311 121.223 0.062 0.000 2.093 383 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 383 L C 2.726 179.625 176.870 0.049 0.000 1.085 383 L CA 1.104 55.977 54.840 0.055 0.000 0.755 383 L CB -0.587 41.501 42.059 0.049 0.000 0.904 383 L HN 0.297 nan 8.230 nan 0.000 0.435 384 A N 0.206 123.054 122.820 0.047 0.000 1.908 384 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 384 A C 2.177 179.782 177.584 0.035 0.000 1.181 384 A CA 1.810 53.869 52.037 0.037 0.000 0.627 384 A CB -0.450 18.569 19.000 0.032 0.000 0.818 384 A HN 0.471 nan 8.150 nan 0.000 0.445 385 E N -0.629 119.593 120.200 0.036 0.000 2.077 385 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 385 E C 1.754 178.380 176.600 0.043 0.000 0.989 385 E CA 0.950 57.371 56.400 0.034 0.000 0.800 385 E CB -0.196 29.523 29.700 0.033 0.000 0.746 385 E HN 0.641 nan 8.360 nan 0.000 0.452 386 D N 1.250 121.681 120.400 0.051 0.000 2.103 386 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 386 D C 1.892 178.235 176.300 0.072 0.000 0.997 386 D CA 1.194 55.233 54.000 0.065 0.000 0.833 386 D CB -0.196 40.649 40.800 0.075 0.000 0.961 386 D HN 0.125 nan 8.370 nan 0.000 0.447 387 I N 0.523 121.128 120.570 0.059 0.000 2.361 387 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 387 I C 2.513 178.656 176.117 0.044 0.000 1.133 387 I CA 1.065 62.391 61.300 0.043 0.000 1.413 387 I CB -0.245 37.764 38.000 0.015 0.000 1.073 387 I HN 0.028 nan 8.210 nan 0.000 0.424 388 A N 0.363 123.209 122.820 0.043 0.000 1.929 388 A HA 0.302 4.622 4.320 -0.000 0.000 0.216 388 A C 1.419 179.036 177.584 0.056 0.000 1.176 388 A CA 1.190 53.254 52.037 0.045 0.000 0.628 388 A CB -0.762 18.261 19.000 0.039 0.000 0.816 388 A HN 0.540 nan 8.150 nan 0.000 0.444 389 G N -3.390 105.444 108.800 0.056 0.000 2.661 389 G HA2 0.225 4.184 3.960 -0.000 0.000 0.685 389 G HA3 0.225 4.184 3.960 -0.000 0.000 0.685 389 G C 0.817 175.746 174.900 0.049 0.000 1.298 389 G CA -0.134 45.001 45.100 0.060 0.000 0.855 389 G HN 1.162 nan 8.290 nan 0.000 0.560 390 G N -0.919 107.911 108.800 0.050 0.000 2.471 390 G HA2 0.177 4.137 3.960 -0.000 0.000 0.219 390 G HA3 0.177 4.137 3.960 -0.000 0.000 0.219 390 G C 1.860 176.778 174.900 0.030 0.000 1.125 390 G CA 1.682 46.807 45.100 0.041 0.000 0.775 390 G HN 1.225 nan 8.290 nan 0.000 0.548 391 L N 1.464 122.706 121.223 0.031 0.000 2.265 391 L HA 0.018 4.358 4.340 -0.000 0.000 0.215 391 L C 2.828 179.677 176.870 -0.034 0.000 1.117 391 L CA 1.775 56.605 54.840 -0.016 0.000 0.782 391 L CB -0.438 41.603 42.059 -0.030 0.000 0.914 391 L HN 0.521 nan 8.230 nan 0.000 0.441 392 M N -1.854 117.742 119.600 -0.006 0.000 2.346 392 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 392 M C 1.414 177.705 176.300 -0.015 0.000 1.064 392 M CA 2.167 57.460 55.300 -0.011 0.000 1.083 392 M CB -0.691 31.910 32.600 0.001 0.000 1.399 392 M HN 0.093 nan 8.290 nan 0.000 0.435 393 V N -2.724 117.186 119.914 -0.006 0.000 3.380 393 V HA 0.281 4.401 4.120 -0.000 0.000 0.307 393 V C 1.156 177.251 176.094 0.002 0.000 1.434 393 V CA 0.460 62.760 62.300 -0.001 0.000 1.075 393 V CB -0.639 31.188 31.823 0.007 0.000 0.954 393 V HN 0.591 nan 8.190 nan 0.000 0.444 394 T N -3.451 111.100 114.554 -0.006 0.000 3.111 394 T HA 0.385 4.735 4.350 -0.000 0.000 0.284 394 T C 0.473 175.162 174.700 -0.019 0.000 0.983 394 T CA -0.122 61.980 62.100 0.003 0.000 0.900 394 T CB 0.124 69.006 68.868 0.023 0.000 1.132 394 T HN 0.358 nan 8.240 nan 0.000 0.531 395 M N 2.986 122.550 119.600 -0.060 0.000 2.239 395 M HA 0.309 4.789 4.480 -0.000 0.000 0.348 395 M C -2.341 173.979 176.300 0.034 0.000 1.239 395 M CA -1.332 53.906 55.300 -0.103 0.000 1.114 395 M CB 0.500 33.028 32.600 -0.120 0.000 1.641 395 M HN -0.053 nan 8.290 nan 0.000 0.453 396 P HA 0.042 nan 4.420 nan 0.000 0.270 396 P C -0.966 176.496 177.300 0.270 0.000 1.223 396 P CA -0.280 62.929 63.100 0.182 0.000 0.785 396 P CB 0.459 32.252 31.700 0.154 0.000 0.923 397 S N 0.541 116.355 115.700 0.191 0.000 2.576 397 S HA -0.030 4.440 4.470 -0.000 0.000 0.272 397 S C 1.287 176.048 174.600 0.267 0.000 1.352 397 S CA 0.076 58.379 58.200 0.171 0.000 1.021 397 S CB 0.288 63.554 63.200 0.111 0.000 0.887 397 S HN 0.630 nan 8.310 nan 0.000 0.542 398 E N 1.847 122.144 120.200 0.161 0.000 2.204 398 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 398 E C 1.950 178.659 176.600 0.182 0.000 0.990 398 E CA 1.106 57.598 56.400 0.154 0.000 0.821 398 E CB -0.617 29.107 29.700 0.041 0.000 0.750 398 E HN 0.786 nan 8.360 nan 0.000 0.477 399 A N 2.066 124.966 122.820 0.134 0.000 1.933 399 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 399 A C 1.867 179.525 177.584 0.123 0.000 1.175 399 A CA 1.695 53.796 52.037 0.106 0.000 0.628 399 A CB -0.336 18.708 19.000 0.073 0.000 0.814 399 A HN 0.227 nan 8.150 nan 0.000 0.444 400 D N -1.067 119.422 120.400 0.149 0.000 2.149 400 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 400 D C 1.466 177.836 176.300 0.116 0.000 0.972 400 D CA 1.016 55.080 54.000 0.107 0.000 0.835 400 D CB -0.272 40.572 40.800 0.074 0.000 0.966 400 D HN 0.477 nan 8.370 nan 0.000 0.476 401 F N 1.564 121.566 119.950 0.086 0.000 2.365 401 F HA -0.085 4.442 4.527 0.000 0.000 0.300 401 F C 2.186 178.024 175.800 0.064 0.000 1.090 401 F CA 0.910 58.965 58.000 0.093 0.000 1.408 401 F CB 0.047 39.098 39.000 0.084 0.000 1.060 401 F HN -0.004 nan 8.300 nan 0.000 0.534 402 K N -0.966 119.560 120.400 0.210 0.000 2.358 402 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 402 K C 0.700 177.349 176.600 0.081 0.000 1.030 402 K CA 0.025 56.388 56.287 0.126 0.000 1.097 402 K CB 0.220 32.780 32.500 0.101 0.000 0.862 402 K HN -0.006 nan 8.250 nan 0.000 0.534 403 S N 1.812 117.558 115.700 0.078 0.000 2.533 403 S HA 0.028 4.498 4.470 -0.000 0.000 0.282 403 S C 0.292 174.916 174.600 0.040 0.000 1.304 403 S CA -0.362 57.870 58.200 0.055 0.000 1.063 403 S CB 0.717 63.950 63.200 0.055 0.000 0.881 403 S HN 0.371 nan 8.310 nan 0.000 0.493 404 E N 2.640 122.858 120.200 0.030 0.000 2.437 404 E HA 0.058 4.408 4.350 -0.000 0.000 0.189 404 E C -0.109 176.504 176.600 0.022 0.000 1.054 404 E CA -0.064 56.348 56.400 0.019 0.000 0.874 404 E CB 0.268 29.976 29.700 0.014 0.000 1.011 404 E HN 0.548 nan 8.360 nan 0.000 0.474 405 T N 1.527 116.100 114.554 0.031 0.000 2.867 405 T HA 0.047 4.397 4.350 -0.000 0.000 0.297 405 T C 0.232 174.959 174.700 0.045 0.000 0.989 405 T CA -0.083 62.038 62.100 0.035 0.000 1.159 405 T CB 0.971 69.862 68.868 0.038 0.000 0.928 405 T HN -0.144 nan 8.240 nan 0.000 0.538 406 V N 5.620 125.557 119.914 0.039 0.000 2.455 406 V HA 0.161 4.281 4.120 -0.000 0.000 0.273 406 V C 1.219 177.357 176.094 0.074 0.000 1.045 406 V CA 0.090 62.420 62.300 0.049 0.000 0.976 406 V CB 0.869 32.710 31.823 0.030 0.000 0.993 406 V HN 0.900 nan 8.190 nan 0.000 0.475 407 V N 1.873 121.865 119.914 0.129 0.000 3.426 407 V HA 0.528 4.648 4.120 -0.000 0.000 0.271 407 V C 0.866 177.081 176.094 0.201 0.000 1.530 407 V CA 0.536 62.921 62.300 0.142 0.000 1.021 407 V CB 0.002 31.905 31.823 0.135 0.000 0.824 407 V HN 0.745 nan 8.190 nan 0.000 0.432 408 G N 0.393 109.376 108.800 0.306 0.000 2.448 408 G HA2 0.437 4.397 3.960 -0.000 0.000 0.285 408 G HA3 0.437 4.397 3.960 -0.000 0.000 0.285 408 G C 0.464 175.456 174.900 0.153 0.000 1.176 408 G CA -0.455 44.848 45.100 0.337 0.000 0.852 408 G HN 0.265 nan 8.290 nan 0.000 0.530 409 R N -0.103 120.473 120.500 0.128 0.000 2.127 409 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 409 R C 0.563 176.892 176.300 0.049 0.000 1.134 409 R CA 1.371 57.514 56.100 0.071 0.000 0.975 409 R CB 0.157 30.493 30.300 0.061 0.000 0.865 409 R HN 0.456 nan 8.270 nan 0.000 0.447 410 D N -1.116 119.311 120.400 0.045 0.000 2.738 410 D HA 0.154 4.794 4.640 -0.000 0.000 0.246 410 D C 0.340 176.636 176.300 -0.008 0.000 1.270 410 D CA 0.345 54.352 54.000 0.012 0.000 0.833 410 D CB 0.415 41.214 40.800 -0.001 0.000 1.040 410 D HN 0.326 nan 8.370 nan 0.000 0.487 411 G N 0.835 109.638 108.800 0.006 0.000 2.159 411 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 411 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 411 G C 0.202 175.076 174.900 -0.045 0.000 0.977 411 G CA 0.059 45.153 45.100 -0.011 0.000 0.652 411 G HN 0.406 nan 8.290 nan 0.000 0.531 412 E N 1.210 121.363 120.200 -0.080 0.000 2.383 412 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 412 E C 1.046 177.578 176.600 -0.114 0.000 1.050 412 E CA 0.507 56.760 56.400 -0.245 0.000 0.896 412 E CB 0.727 30.022 29.700 -0.675 0.000 0.982 412 E HN 0.469 nan 8.360 nan 0.000 0.424 413 T N -1.203 113.265 114.554 -0.144 0.000 2.927 413 T HA 0.357 4.707 4.350 -0.000 0.000 0.281 413 T C 1.360 176.114 174.700 0.090 0.000 0.998 413 T CA -0.740 61.358 62.100 -0.004 0.000 1.019 413 T CB 0.615 69.475 68.868 -0.014 0.000 1.061 413 T HN 0.413 nan 8.240 nan 0.000 0.518 414 I N 1.152 121.806 120.570 0.140 0.000 2.113 414 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 414 I C 2.854 179.022 176.117 0.084 0.000 1.064 414 I CA 2.004 63.398 61.300 0.155 0.000 1.320 414 I CB -0.931 37.120 38.000 0.085 0.000 1.028 414 I HN 0.951 nan 8.210 nan 0.000 0.406 415 G N 0.131 108.951 108.800 0.034 0.000 2.422 415 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 415 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 415 G C 1.271 176.161 174.900 -0.015 0.000 1.146 415 G CA 0.935 46.044 45.100 0.015 0.000 0.769 415 G HN 0.300 nan 8.290 nan 0.000 0.547 416 D N 0.486 120.843 120.400 -0.072 0.000 2.084 416 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 416 D C 2.172 178.349 176.300 -0.206 0.000 0.990 416 D CA 0.687 54.577 54.000 -0.183 0.000 0.826 416 D CB -0.402 40.200 40.800 -0.329 0.000 0.971 416 D HN 0.297 nan 8.370 nan 0.000 0.453 417 F N 0.818 120.721 119.950 -0.077 0.000 2.216 417 F HA -0.146 4.381 4.527 0.000 0.000 0.300 417 F C 2.626 178.380 175.800 -0.077 0.000 1.085 417 F CA 0.446 58.404 58.000 -0.070 0.000 1.326 417 F CB -0.652 38.380 39.000 0.053 0.000 1.027 417 F HN 0.064 nan 8.300 nan 0.000 0.497 418 C N -0.277 119.034 119.300 0.018 0.000 2.466 418 C HA -0.118 4.342 4.460 -0.000 0.000 0.278 418 C C 2.628 177.631 174.990 0.021 0.000 1.288 418 C CA 0.687 59.588 59.018 -0.194 0.000 1.722 418 C CB -1.091 26.085 27.740 -0.938 0.000 2.017 418 C HN 0.450 nan 8.230 nan 0.000 0.488 419 N N 0.932 119.681 118.700 0.082 0.000 2.289 419 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 419 N C 1.810 177.365 175.510 0.075 0.000 1.016 419 N CA 1.015 54.183 53.050 0.197 0.000 0.872 419 N CB -0.318 38.253 38.487 0.141 0.000 0.973 419 N HN 0.667 nan 8.380 nan 0.000 0.433 420 K N 0.273 120.633 120.400 -0.066 0.000 2.021 420 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 420 K C 1.546 178.028 176.600 -0.197 0.000 1.047 420 K CA 0.888 57.051 56.287 -0.206 0.000 0.943 420 K CB -0.169 32.075 32.500 -0.427 0.000 0.725 420 K HN -0.099 nan 8.250 nan 0.000 0.439 421 F N 0.194 120.052 119.950 -0.154 0.000 2.407 421 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 421 F C 1.136 176.725 175.800 -0.351 0.000 1.097 421 F CA 0.704 58.505 58.000 -0.330 0.000 1.422 421 F CB 0.068 38.733 39.000 -0.559 0.000 1.067 421 F HN -0.013 nan 8.300 nan 0.000 0.539 422 F N -0.254 119.850 119.950 0.256 0.000 2.639 422 F HA 0.447 4.974 4.527 -0.000 0.000 0.300 422 F C 1.171 177.070 175.800 0.164 0.000 1.109 422 F CA -0.955 57.182 58.000 0.227 0.000 1.335 422 F CB -1.301 37.886 39.000 0.313 0.000 1.014 422 F HN -0.215 nan 8.300 nan 0.000 0.537 423 A N 0.358 123.312 122.820 0.223 0.000 2.448 423 A HA 0.668 4.988 4.320 -0.000 0.000 0.239 423 A C 0.622 178.279 177.584 0.122 0.000 1.080 423 A CA 0.720 52.834 52.037 0.130 0.000 0.779 423 A CB 0.174 19.208 19.000 0.058 0.000 1.026 423 A HN 0.428 nan 8.150 nan 0.000 0.499 424 A N 0.172 123.039 122.820 0.079 0.000 3.082 424 A HA 0.803 5.123 4.320 -0.000 0.000 0.167 424 A C 0.654 178.266 177.584 0.047 0.000 1.017 424 A CA 0.279 52.363 52.037 0.079 0.000 1.746 424 A CB -0.571 18.492 19.000 0.106 0.000 2.374 424 A HN 2.344 nan 8.150 nan 0.000 0.935 425 A N 0.758 123.607 122.820 0.050 0.000 2.425 425 A HA 0.537 4.857 4.320 -0.000 0.000 0.242 425 A C -1.260 176.327 177.584 0.005 0.000 1.077 425 A CA -0.435 51.626 52.037 0.040 0.000 0.781 425 A CB -0.389 18.654 19.000 0.072 0.000 1.020 425 A HN 0.436 nan 8.150 nan 0.000 0.494 426 P HA -0.088 nan 4.420 nan 0.000 0.226 426 P C 1.172 178.459 177.300 -0.021 0.000 1.153 426 P CA 1.290 64.383 63.100 -0.011 0.000 0.777 426 P CB -0.200 31.500 31.700 0.001 0.000 0.794 427 T N -0.079 114.477 114.554 0.002 0.000 2.822 427 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 427 T C 1.289 175.940 174.700 -0.083 0.000 1.064 427 T CA 1.315 63.430 62.100 0.026 0.000 1.131 427 T CB -0.723 68.225 68.868 0.132 0.000 0.858 427 T HN 0.402 nan 8.240 nan 0.000 0.483 428 C N 1.281 120.430 119.300 -0.252 0.000 2.707 428 C HA 0.815 5.275 4.460 -0.000 0.000 0.313 428 C C 0.627 175.452 174.990 -0.275 0.000 1.209 428 C CA -1.336 57.381 59.018 -0.502 0.000 1.635 428 C CB 1.085 28.069 27.740 -1.260 0.000 2.206 428 C HN 0.403 nan 8.230 nan 0.000 0.485 429 T N -0.787 113.635 114.554 -0.220 0.000 2.816 429 T HA 0.309 4.659 4.350 -0.000 0.000 0.282 429 T C 1.020 175.652 174.700 -0.113 0.000 0.993 429 T CA 0.382 62.409 62.100 -0.121 0.000 0.994 429 T CB 0.509 69.333 68.868 -0.073 0.000 1.025 429 T HN 0.786 nan 8.240 nan 0.000 0.529 430 T N 0.164 114.706 114.554 -0.021 0.000 2.746 430 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 430 T C 1.748 176.439 174.700 -0.015 0.000 1.039 430 T CA 1.717 63.845 62.100 0.046 0.000 1.142 430 T CB -0.448 68.531 68.868 0.186 0.000 0.866 430 T HN 0.854 nan 8.240 nan 0.000 0.444 431 E N 1.012 121.189 120.200 -0.037 0.000 2.085 431 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 431 E C 2.053 178.596 176.600 -0.094 0.000 0.994 431 E CA 1.327 57.669 56.400 -0.097 0.000 0.801 431 E CB -0.036 29.629 29.700 -0.059 0.000 0.743 431 E HN 0.592 nan 8.360 nan 0.000 0.453 432 E N 0.140 120.284 120.200 -0.094 0.000 2.077 432 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 432 E C 2.281 178.887 176.600 0.010 0.000 0.989 432 E CA 1.027 57.387 56.400 -0.066 0.000 0.800 432 E CB -0.134 29.468 29.700 -0.163 0.000 0.746 432 E HN 0.155 nan 8.360 nan 0.000 0.452 433 R N 0.224 120.660 120.500 -0.106 0.000 2.083 433 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 433 R C 2.215 178.559 176.300 0.074 0.000 1.137 433 R CA 1.497 57.648 56.100 0.084 0.000 0.951 433 R CB 0.020 30.339 30.300 0.031 0.000 0.851 433 R HN 0.107 nan 8.270 nan 0.000 0.434 434 M N 0.298 119.869 119.600 -0.049 0.000 2.159 434 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 434 M C 2.102 178.359 176.300 -0.071 0.000 1.063 434 M CA 1.570 56.786 55.300 -0.140 0.000 1.110 434 M CB -0.926 31.432 32.600 -0.403 0.000 1.374 434 M HN 0.162 nan 8.290 nan 0.000 0.411 435 R N -0.743 119.738 120.500 -0.032 0.000 2.083 435 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 435 R C 2.348 178.697 176.300 0.081 0.000 1.137 435 R CA 1.468 57.578 56.100 0.015 0.000 0.951 435 R CB -0.729 29.584 30.300 0.021 0.000 0.851 435 R HN 0.260 nan 8.270 nan 0.000 0.434 436 V N 1.154 121.139 119.914 0.119 0.000 2.548 436 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 436 V C 1.962 178.141 176.094 0.143 0.000 1.055 436 V CA 1.367 63.745 62.300 0.130 0.000 1.065 436 V CB -0.112 31.755 31.823 0.073 0.000 0.681 436 V HN 0.268 nan 8.190 nan 0.000 0.462 437 L N -0.535 120.744 121.223 0.095 0.000 2.093 437 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 437 L C 2.837 179.729 176.870 0.036 0.000 1.085 437 L CA 1.240 56.114 54.840 0.057 0.000 0.755 437 L CB -0.671 41.403 42.059 0.024 0.000 0.904 437 L HN 0.195 nan 8.230 nan 0.000 0.435 438 R N -0.397 120.122 120.500 0.031 0.000 2.115 438 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 438 R C 2.177 178.500 176.300 0.039 0.000 1.111 438 R CA 1.200 57.309 56.100 0.015 0.000 0.976 438 R CB -0.779 29.522 30.300 0.002 0.000 0.870 438 R HN 0.291 nan 8.270 nan 0.000 0.445 439 F N 1.479 121.419 119.950 -0.018 0.000 2.095 439 F HA -0.173 4.354 4.527 0.000 0.000 0.298 439 F C 1.990 177.777 175.800 -0.022 0.000 1.104 439 F CA 1.414 59.404 58.000 -0.016 0.000 1.232 439 F CB -0.320 38.670 39.000 -0.017 0.000 0.987 439 F HN -0.118 nan 8.300 nan 0.000 0.475 440 L N 0.179 121.353 121.223 -0.082 0.000 2.056 440 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 440 L C 2.577 179.342 176.870 -0.175 0.000 1.078 440 L CA 1.733 56.471 54.840 -0.170 0.000 0.749 440 L CB -0.903 41.155 42.059 -0.002 0.000 0.901 440 L HN 0.245 nan 8.230 nan 0.000 0.433 441 E N 0.625 120.764 120.200 -0.101 0.000 2.070 441 E HA -0.322 4.028 4.350 -0.000 0.000 0.197 441 E C 1.863 178.393 176.600 -0.116 0.000 1.004 441 E CA 1.991 58.344 56.400 -0.079 0.000 0.805 441 E CB -0.023 29.651 29.700 -0.044 0.000 0.744 441 E HN 0.391 nan 8.360 nan 0.000 0.451 442 N N 0.196 118.796 118.700 -0.168 0.000 2.270 442 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 442 N C 1.755 177.140 175.510 -0.207 0.000 1.016 442 N CA 0.848 53.805 53.050 -0.156 0.000 0.870 442 N CB -0.047 38.354 38.487 -0.143 0.000 0.979 442 N HN 0.262 nan 8.380 nan 0.000 0.431 443 I N -0.839 119.515 120.570 -0.360 0.000 3.427 443 I HA -0.027 4.143 4.170 -0.000 0.000 0.288 443 I C 0.988 177.002 176.117 -0.172 0.000 1.249 443 I CA 0.269 61.379 61.300 -0.317 0.000 1.421 443 I CB 0.116 37.785 38.000 -0.551 0.000 1.086 443 I HN 0.232 nan 8.210 nan 0.000 0.448 444 C N -0.074 119.140 119.300 -0.144 0.000 2.507 444 C HA 0.168 4.628 4.460 -0.000 0.000 0.280 444 C C 1.984 176.949 174.990 -0.042 0.000 1.345 444 C CA 0.228 59.206 59.018 -0.066 0.000 1.736 444 C CB -0.322 27.389 27.740 -0.049 0.000 2.060 444 C HN 0.437 nan 8.230 nan 0.000 0.498 445 L N -0.648 120.549 121.223 -0.045 0.000 2.902 445 L HA 0.363 4.703 4.340 -0.000 0.000 0.254 445 L C 1.534 178.393 176.870 -0.018 0.000 1.115 445 L CA 0.806 55.633 54.840 -0.021 0.000 0.947 445 L CB -0.826 41.227 42.059 -0.009 0.000 1.369 445 L HN 0.323 nan 8.230 nan 0.000 0.538 446 G N -1.049 107.731 108.800 -0.034 0.000 2.882 446 G HA2 0.432 4.392 3.960 -0.000 0.000 0.164 446 G HA3 0.432 4.392 3.960 -0.000 0.000 0.164 446 G C 1.123 176.020 174.900 -0.005 0.000 1.429 446 G CA 0.262 45.352 45.100 -0.015 0.000 1.059 446 G HN 0.092 nan 8.290 nan 0.000 0.581 447 A N -0.759 122.067 122.820 0.009 0.000 1.933 447 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 447 A C 2.472 180.071 177.584 0.025 0.000 1.175 447 A CA 2.404 54.462 52.037 0.035 0.000 0.628 447 A CB -0.591 18.447 19.000 0.063 0.000 0.814 447 A HN 0.405 nan 8.150 nan 0.000 0.444 448 S N -0.743 114.954 115.700 -0.006 0.000 2.527 448 S HA 0.249 4.719 4.470 -0.000 0.000 0.222 448 S C 2.001 176.599 174.600 -0.004 0.000 0.985 448 S CA 0.549 58.746 58.200 -0.005 0.000 0.921 448 S CB -0.095 63.072 63.200 -0.055 0.000 0.772 448 S HN 0.740 nan 8.310 nan 0.000 0.529 449 A N 1.056 123.862 122.820 -0.024 0.000 2.015 449 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 449 A C 2.166 179.734 177.584 -0.027 0.000 1.163 449 A CA 0.962 52.985 52.037 -0.024 0.000 0.646 449 A CB -0.653 18.325 19.000 -0.038 0.000 0.806 449 A HN 0.339 nan 8.150 nan 0.000 0.448 450 V N -0.223 119.687 119.914 -0.007 0.000 2.287 450 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 450 V C 2.737 178.823 176.094 -0.014 0.000 1.053 450 V CA 2.223 64.521 62.300 -0.004 0.000 1.027 450 V CB -1.236 30.595 31.823 0.013 0.000 0.646 450 V HN 0.603 nan 8.190 nan 0.000 0.447 451 G N -2.242 106.562 108.800 0.008 0.000 2.408 451 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.213 451 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.213 451 G C 1.567 176.459 174.900 -0.014 0.000 1.177 451 G CA 0.746 45.849 45.100 0.005 0.000 0.802 451 G HN 0.489 nan 8.290 nan 0.000 0.533 452 Y N 1.281 121.511 120.300 -0.116 0.000 2.293 452 Y HA 0.091 4.641 4.550 -0.000 0.000 0.291 452 Y C 2.806 178.550 175.900 -0.261 0.000 1.137 452 Y CA 1.394 59.404 58.100 -0.150 0.000 1.202 452 Y CB 0.068 38.455 38.460 -0.122 0.000 0.990 452 Y HN 0.075 nan 8.280 nan 0.000 0.537 453 R N -1.708 118.585 120.500 -0.345 0.000 2.015 453 R HA 0.050 4.390 4.340 -0.000 0.000 0.212 453 R C 2.167 178.227 176.300 -0.400 0.000 1.304 453 R CA 1.423 57.104 56.100 -0.699 0.000 1.040 453 R CB -0.723 29.167 30.300 -0.682 0.000 0.915 453 R HN 0.046 nan 8.270 nan 0.000 0.465 454 T N 1.512 115.968 114.554 -0.163 0.000 2.821 454 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 454 T C 1.614 176.288 174.700 -0.044 0.000 1.046 454 T CA 1.001 63.095 62.100 -0.010 0.000 1.139 454 T CB -0.077 68.818 68.868 0.045 0.000 0.871 454 T HN 0.192 nan 8.240 nan 0.000 0.454 455 E N 1.333 121.479 120.200 -0.090 0.000 2.150 455 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 455 E C 2.272 178.713 176.600 -0.264 0.000 0.985 455 E CA 0.627 56.957 56.400 -0.117 0.000 0.814 455 E CB -0.156 29.496 29.700 -0.081 0.000 0.752 455 E HN 0.371 nan 8.360 nan 0.000 0.466 456 S N 0.685 116.187 115.700 -0.330 0.000 2.383 456 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 456 S C 1.810 176.214 174.600 -0.328 0.000 1.030 456 S CA 1.524 59.459 58.200 -0.442 0.000 1.002 456 S CB -0.256 62.686 63.200 -0.430 0.000 0.829 456 S HN 0.260 nan 8.310 nan 0.000 0.467 457 M N 0.971 120.449 119.600 -0.204 0.000 2.086 457 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 457 M C 1.510 177.549 176.300 -0.436 0.000 1.067 457 M CA 1.839 56.954 55.300 -0.308 0.000 1.116 457 M CB -0.324 32.062 32.600 -0.356 0.000 1.348 457 M HN 0.241 nan 8.290 nan 0.000 0.407 458 H N -1.206 117.787 119.070 -0.130 0.000 2.885 458 H HA 0.401 4.957 4.556 -0.000 0.000 0.260 458 H C 0.550 175.808 175.328 -0.117 0.000 0.985 458 H CA 0.459 56.434 56.048 -0.121 0.000 1.210 458 H CB -0.534 29.148 29.762 -0.134 0.000 1.466 458 H HN 0.380 nan 8.280 nan 0.000 0.493 459 G N 0.577 109.344 108.800 -0.056 0.000 2.305 459 G HA2 0.245 4.205 3.960 -0.000 0.000 0.243 459 G HA3 0.245 4.205 3.960 -0.000 0.000 0.243 459 G C 0.805 175.728 174.900 0.039 0.000 1.288 459 G CA 0.528 45.616 45.100 -0.021 0.000 0.901 459 G HN 0.450 nan 8.290 nan 0.000 0.516 460 A N 0.898 123.771 122.820 0.087 0.000 2.860 460 A HA 0.354 4.674 4.320 -0.000 0.000 0.267 460 A C 1.523 179.150 177.584 0.072 0.000 1.421 460 A CA 1.603 53.690 52.037 0.083 0.000 0.831 460 A CB -1.451 17.548 19.000 -0.002 0.000 1.041 460 A HN 3.127 nan 8.150 nan 0.000 0.623 461 G N -2.298 106.544 108.800 0.070 0.000 2.885 461 G HA2 0.442 4.402 3.960 -0.000 0.000 0.685 461 G HA3 0.442 4.402 3.960 -0.000 0.000 0.685 461 G C -0.318 174.610 174.900 0.047 0.000 1.216 461 G CA 0.082 45.219 45.100 0.062 0.000 0.790 461 G HN 1.675 nan 8.290 nan 0.000 0.631 462 S N 3.097 118.852 115.700 0.092 0.000 2.580 462 S HA 0.374 4.844 4.470 -0.000 0.000 0.266 462 S C -0.673 173.914 174.600 -0.021 0.000 1.354 462 S CA -0.010 58.237 58.200 0.078 0.000 1.008 462 S CB 1.001 64.300 63.200 0.165 0.000 0.898 462 S HN 0.577 nan 8.310 nan 0.000 0.555 463 P HA -0.143 nan 4.420 nan 0.000 0.216 463 P C 1.429 178.697 177.300 -0.053 0.000 1.150 463 P CA 0.942 63.989 63.100 -0.088 0.000 0.837 463 P CB 0.123 31.750 31.700 -0.121 0.000 0.786 464 Q N 0.257 120.037 119.800 -0.033 0.000 2.170 464 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 464 Q C 2.066 178.058 176.000 -0.013 0.000 0.976 464 Q CA 1.848 57.638 55.803 -0.021 0.000 0.858 464 Q CB -1.285 27.446 28.738 -0.011 0.000 0.907 464 Q HN 0.138 nan 8.270 nan 0.000 0.433 465 A N -0.201 122.617 122.820 -0.003 0.000 1.940 465 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 465 A C 1.967 179.548 177.584 -0.005 0.000 1.176 465 A CA 1.779 53.819 52.037 0.005 0.000 0.631 465 A CB -0.502 18.510 19.000 0.021 0.000 0.814 465 A HN 0.485 nan 8.150 nan 0.000 0.446 466 Q N -0.597 119.192 119.800 -0.018 0.000 2.172 466 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 466 Q C 2.201 178.185 176.000 -0.028 0.000 0.964 466 Q CA 1.209 56.997 55.803 -0.025 0.000 0.855 466 Q CB -0.162 28.552 28.738 -0.039 0.000 0.918 466 Q HN 0.648 nan 8.270 nan 0.000 0.444 467 R N 0.144 120.626 120.500 -0.031 0.000 2.081 467 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 467 R C 2.162 178.450 176.300 -0.021 0.000 1.131 467 R CA 1.355 57.437 56.100 -0.029 0.000 0.960 467 R CB -0.490 29.791 30.300 -0.032 0.000 0.856 467 R HN 0.269 nan 8.270 nan 0.000 0.436 468 I N 0.514 121.074 120.570 -0.016 0.000 2.194 468 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 468 I C 2.299 178.409 176.117 -0.012 0.000 1.093 468 I CA 1.281 62.574 61.300 -0.012 0.000 1.355 468 I CB -0.148 37.848 38.000 -0.007 0.000 1.046 468 I HN 0.174 nan 8.210 nan 0.000 0.413 469 M N -0.428 119.165 119.600 -0.012 0.000 2.288 469 M HA -0.048 4.432 4.480 -0.000 0.000 0.266 469 M C 2.402 178.692 176.300 -0.016 0.000 1.072 469 M CA 1.544 56.836 55.300 -0.013 0.000 1.132 469 M CB -0.824 31.770 32.600 -0.011 0.000 1.386 469 M HN 0.203 nan 8.290 nan 0.000 0.432 470 I N 0.435 120.994 120.570 -0.020 0.000 2.286 470 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 470 I C 2.574 178.680 176.117 -0.019 0.000 1.115 470 I CA 1.157 62.444 61.300 -0.021 0.000 1.392 470 I CB -0.510 37.475 38.000 -0.026 0.000 1.065 470 I HN 0.204 nan 8.210 nan 0.000 0.418 471 A N 0.902 123.712 122.820 -0.018 0.000 1.877 471 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 471 A C 2.401 179.975 177.584 -0.015 0.000 1.186 471 A CA 1.501 53.528 52.037 -0.016 0.000 0.620 471 A CB -0.528 18.463 19.000 -0.015 0.000 0.822 471 A HN 0.321 nan 8.150 nan 0.000 0.443 472 R N -0.641 119.850 120.500 -0.015 0.000 2.092 472 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 472 R C 2.040 178.329 176.300 -0.018 0.000 1.119 472 R CA 1.542 57.632 56.100 -0.016 0.000 0.970 472 R CB -0.243 30.048 30.300 -0.015 0.000 0.864 472 R HN 0.670 nan 8.270 nan 0.000 0.440 473 Q N -0.550 119.240 119.800 -0.018 0.000 2.403 473 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 473 Q C 1.627 177.615 176.000 -0.019 0.000 0.932 473 Q CA 0.549 56.340 55.803 -0.019 0.000 0.945 473 Q CB 0.599 29.327 28.738 -0.017 0.000 1.045 473 Q HN 0.384 nan 8.270 nan 0.000 0.511 474 G N 0.821 109.610 108.800 -0.017 0.000 2.848 474 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.208 474 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.208 474 G C 0.347 175.238 174.900 -0.015 0.000 1.152 474 G CA -0.273 44.818 45.100 -0.016 0.000 0.789 474 G HN 0.293 nan 8.290 nan 0.000 0.531 475 N N -0.190 118.500 118.700 -0.017 0.000 2.735 475 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 475 N C 1.151 176.652 175.510 -0.014 0.000 1.083 475 N CA 0.620 53.660 53.050 -0.017 0.000 0.703 475 N CB -0.985 37.492 38.487 -0.017 0.000 1.005 475 N HN 0.384 nan 8.380 nan 0.000 0.550 476 I N 0.060 120.622 120.570 -0.013 0.000 2.361 476 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 476 I C 1.581 177.691 176.117 -0.011 0.000 1.133 476 I CA 1.456 62.749 61.300 -0.012 0.000 1.413 476 I CB 0.027 38.020 38.000 -0.011 0.000 1.073 476 I HN 0.190 nan 8.210 nan 0.000 0.424 477 N N 1.473 120.166 118.700 -0.012 0.000 2.216 477 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 477 N C 1.887 177.390 175.510 -0.011 0.000 1.017 477 N CA 1.388 54.431 53.050 -0.011 0.000 0.861 477 N CB -0.234 38.246 38.487 -0.012 0.000 0.986 477 N HN 0.397 nan 8.380 nan 0.000 0.428 478 A N 1.632 124.445 122.820 -0.012 0.000 1.933 478 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 478 A C 2.128 179.706 177.584 -0.010 0.000 1.175 478 A CA 1.331 53.361 52.037 -0.012 0.000 0.628 478 A CB -0.318 18.674 19.000 -0.013 0.000 0.814 478 A HN 0.250 nan 8.150 nan 0.000 0.444 479 K N -0.142 120.252 120.400 -0.010 0.000 2.148 479 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 479 K C 1.957 178.553 176.600 -0.007 0.000 1.050 479 K CA 1.399 57.681 56.287 -0.008 0.000 0.942 479 K CB -0.142 32.354 32.500 -0.008 0.000 0.724 479 K HN 0.445 nan 8.250 nan 0.000 0.446 480 K N 0.891 121.287 120.400 -0.008 0.000 2.063 480 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 480 K C 1.888 178.485 176.600 -0.006 0.000 1.048 480 K CA 1.209 57.491 56.287 -0.007 0.000 0.928 480 K CB 0.023 32.519 32.500 -0.007 0.000 0.713 480 K HN 0.129 nan 8.250 nan 0.000 0.442 481 E N 0.998 121.193 120.200 -0.007 0.000 2.150 481 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 481 E C 2.115 178.711 176.600 -0.006 0.000 0.985 481 E CA 0.803 57.199 56.400 -0.007 0.000 0.814 481 E CB -0.181 29.515 29.700 -0.008 0.000 0.752 481 E HN 0.344 nan 8.360 nan 0.000 0.466 482 L N 0.585 121.805 121.223 -0.006 0.000 2.046 482 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 482 L C 2.586 179.454 176.870 -0.004 0.000 1.077 482 L CA 1.240 56.077 54.840 -0.005 0.000 0.747 482 L CB -0.627 41.429 42.059 -0.005 0.000 0.896 482 L HN 0.063 nan 8.230 nan 0.000 0.432 483 A N 0.190 123.007 122.820 -0.004 0.000 1.902 483 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 483 A C 2.331 179.913 177.584 -0.004 0.000 1.181 483 A CA 1.635 53.669 52.037 -0.004 0.000 0.623 483 A CB -0.363 18.635 19.000 -0.004 0.000 0.818 483 A HN 0.312 nan 8.150 nan 0.000 0.443 484 K N -0.275 120.123 120.400 -0.004 0.000 2.044 484 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 484 K C 2.304 178.902 176.600 -0.004 0.000 1.049 484 K CA 1.332 57.617 56.287 -0.004 0.000 0.927 484 K CB -0.377 32.120 32.500 -0.005 0.000 0.713 484 K HN 0.459 nan 8.250 nan 0.000 0.443 485 A N 1.434 124.252 122.820 -0.004 0.000 1.902 485 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 485 A C 2.058 179.641 177.584 -0.003 0.000 1.181 485 A CA 1.228 53.263 52.037 -0.003 0.000 0.623 485 A CB -0.384 18.614 19.000 -0.004 0.000 0.818 485 A HN 0.107 nan 8.150 nan 0.000 0.443 486 I N -0.170 120.399 120.570 -0.003 0.000 2.315 486 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 486 I C 2.667 178.782 176.117 -0.002 0.000 1.117 486 I CA 1.425 62.724 61.300 -0.002 0.000 1.404 486 I CB -1.457 36.542 38.000 -0.002 0.000 1.071 486 I HN 0.348 nan 8.210 nan 0.000 0.419 487 A N -0.159 122.659 122.820 -0.002 0.000 2.238 487 A HA 0.337 4.657 4.320 -0.000 0.000 0.208 487 A C 1.830 179.413 177.584 -0.002 0.000 1.177 487 A CA 0.862 52.898 52.037 -0.002 0.000 0.804 487 A CB -0.601 18.397 19.000 -0.002 0.000 0.823 487 A HN 0.567 nan 8.150 nan 0.000 0.482 488 G N -0.982 107.816 108.800 -0.002 0.000 2.132 488 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.228 488 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.228 488 G C -0.002 174.896 174.900 -0.003 0.000 1.000 488 G CA 0.225 45.323 45.100 -0.002 0.000 0.693 488 G HN 0.446 nan 8.290 nan 0.000 0.515 489 I N 0.684 121.252 120.570 -0.003 0.000 2.385 489 I HA 0.343 4.513 4.170 -0.000 0.000 0.294 489 I C 0.951 177.066 176.117 -0.004 0.000 0.988 489 I CA -0.853 60.445 61.300 -0.003 0.000 1.265 489 I CB 1.487 39.485 38.000 -0.004 0.000 1.388 489 I HN 0.207 nan 8.210 nan 0.000 0.480 490 K N 0.000 120.398 120.400 -0.004 0.000 2.780 490 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 490 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 490 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 490 K HN 0.000 nan 8.250 nan 0.000 0.543