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_A 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 1.962 123.211 121.223 0.043 0.000 2.322 2 L HA 0.646 4.987 4.340 0.001 0.000 0.281 2 L C -0.572 176.365 176.870 0.112 0.000 1.014 2 L CA -0.600 54.294 54.840 0.090 0.000 0.815 2 L CB 1.841 43.950 42.059 0.083 0.000 1.247 2 L HN 0.661 nan 8.230 nan 0.000 0.421 3 M N 1.923 121.631 119.600 0.180 0.000 2.255 3 M HA 0.253 4.733 4.480 0.001 0.000 0.336 3 M C 0.658 177.027 176.300 0.116 0.000 1.135 3 M CA -0.390 54.963 55.300 0.089 0.000 1.145 3 M CB 1.666 34.243 32.600 -0.038 0.000 1.473 3 M HN 0.680 nan 8.290 nan 0.000 0.462 4 T N -0.473 114.109 114.554 0.047 0.000 2.766 4 T HA 0.327 4.677 4.350 0.001 0.000 0.295 4 T C 1.152 175.857 174.700 0.008 0.000 1.024 4 T CA -0.276 61.859 62.100 0.058 0.000 1.018 4 T CB 0.884 69.775 68.868 0.040 0.000 1.002 4 T HN 0.714 nan 8.240 nan 0.000 0.532 5 A N 0.646 123.511 122.820 0.075 0.000 1.908 5 A HA -0.118 4.202 4.320 0.001 0.000 0.218 5 A C 2.295 179.910 177.584 0.051 0.000 1.181 5 A CA 1.848 53.942 52.037 0.096 0.000 0.627 5 A CB -1.078 18.010 19.000 0.147 0.000 0.818 5 A HN 0.982 nan 8.150 nan 0.000 0.445 6 E N -0.482 119.733 120.200 0.025 0.000 2.110 6 E HA -0.232 4.118 4.350 0.001 0.000 0.193 6 E C 2.271 178.846 176.600 -0.041 0.000 0.988 6 E CA 1.397 57.793 56.400 -0.006 0.000 0.804 6 E CB -0.204 29.494 29.700 -0.003 0.000 0.745 6 E HN 0.756 nan 8.360 nan 0.000 0.458 7 Q N -0.341 119.432 119.800 -0.044 0.000 2.172 7 Q HA -0.171 4.169 4.340 0.001 0.000 0.200 7 Q C 1.959 177.909 176.000 -0.084 0.000 0.964 7 Q CA 1.050 56.818 55.803 -0.058 0.000 0.855 7 Q CB -0.195 28.517 28.738 -0.042 0.000 0.918 7 Q HN 0.359 nan 8.270 nan 0.000 0.444 8 Y N 1.522 121.643 120.300 -0.298 0.000 2.145 8 Y HA -0.225 4.325 4.550 0.001 0.000 0.286 8 Y C 1.788 177.609 175.900 -0.132 0.000 1.145 8 Y CA 1.365 59.246 58.100 -0.365 0.000 1.148 8 Y CB -0.333 37.630 38.460 -0.828 0.000 0.981 8 Y HN -0.017 nan 8.280 nan 0.000 0.507 9 I N 0.316 120.654 120.570 -0.387 0.000 2.179 9 I HA -0.297 3.873 4.170 0.001 0.000 0.242 9 I C 2.227 178.159 176.117 -0.307 0.000 1.088 9 I CA 1.924 62.961 61.300 -0.439 0.000 1.357 9 I CB -0.505 37.366 38.000 -0.215 0.000 1.051 9 I HN 0.260 nan 8.210 nan 0.000 0.409 10 E N 0.667 120.756 120.200 -0.186 0.000 2.153 10 E HA -0.200 4.151 4.350 0.001 0.000 0.194 10 E C 2.249 178.784 176.600 -0.108 0.000 0.988 10 E CA 1.661 57.981 56.400 -0.133 0.000 0.811 10 E CB -0.056 29.595 29.700 -0.083 0.000 0.746 10 E HN 0.552 nan 8.360 nan 0.000 0.466 11 S N 0.566 116.216 115.700 -0.082 0.000 2.402 11 S HA -0.103 4.367 4.470 0.001 0.000 0.229 11 S C 2.015 176.643 174.600 0.047 0.000 1.021 11 S CA 0.573 58.787 58.200 0.023 0.000 0.974 11 S CB -0.416 62.860 63.200 0.126 0.000 0.800 11 S HN 0.182 nan 8.310 nan 0.000 0.484 12 L N 0.989 122.164 121.223 -0.080 0.000 2.083 12 L HA -0.044 4.296 4.340 0.001 0.000 0.209 12 L C 3.009 179.786 176.870 -0.156 0.000 1.083 12 L CA 1.389 56.177 54.840 -0.087 0.000 0.752 12 L CB -0.569 41.322 42.059 -0.279 0.000 0.899 12 L HN 0.296 nan 8.230 nan 0.000 0.433 13 R N 0.606 120.966 120.500 -0.233 0.000 2.241 13 R HA -0.129 4.211 4.340 0.001 0.000 0.224 13 R C 1.780 178.019 176.300 -0.102 0.000 1.101 13 R CA 0.885 56.841 56.100 -0.241 0.000 0.995 13 R CB -0.125 30.048 30.300 -0.211 0.000 0.870 13 R HN 0.471 nan 8.270 nan 0.000 0.463 14 K N 0.001 120.387 120.400 -0.024 0.000 2.367 14 K HA 0.155 4.476 4.320 0.001 0.000 0.194 14 K C 0.437 177.089 176.600 0.087 0.000 1.027 14 K CA 0.083 56.386 56.287 0.027 0.000 1.075 14 K CB 0.404 32.924 32.500 0.035 0.000 0.845 14 K HN 0.026 nan 8.250 nan 0.000 0.529 15 L N 1.941 123.249 121.223 0.141 0.000 2.436 15 L HA 0.092 4.433 4.340 0.001 0.000 0.265 15 L C 0.640 177.641 176.870 0.219 0.000 1.168 15 L CA -0.327 54.642 54.840 0.214 0.000 0.815 15 L CB 0.402 42.650 42.059 0.314 0.000 1.109 15 L HN 0.163 nan 8.230 nan 0.000 0.462 16 N N 0.620 119.433 118.700 0.187 0.000 2.376 16 N HA 0.065 4.805 4.740 0.001 0.000 0.249 16 N C -0.383 175.220 175.510 0.156 0.000 1.140 16 N CA -0.032 53.114 53.050 0.160 0.000 0.870 16 N CB 0.246 38.799 38.487 0.111 0.000 1.124 16 N HN 0.583 nan 8.380 nan 0.000 0.505 17 T N 1.358 116.031 114.554 0.197 0.000 2.934 17 T HA 0.070 4.420 4.350 0.001 0.000 0.306 17 T C 0.827 175.492 174.700 -0.059 0.000 1.042 17 T CA 0.260 62.378 62.100 0.030 0.000 1.145 17 T CB 0.811 69.596 68.868 -0.139 0.000 0.982 17 T HN 0.069 nan 8.240 nan 0.000 0.544 18 R N 2.131 122.578 120.500 -0.089 0.000 2.198 18 R HA 0.491 4.832 4.340 0.001 0.000 0.339 18 R C -0.989 175.154 176.300 -0.263 0.000 1.020 18 R CA -0.552 55.453 56.100 -0.158 0.000 0.864 18 R CB 0.838 31.139 30.300 0.002 0.000 1.105 18 R HN 0.347 nan 8.270 nan 0.000 0.463 19 V N 4.510 124.153 119.914 -0.452 0.000 2.448 19 V HA 0.401 4.521 4.120 0.001 0.000 0.295 19 V C -0.876 174.942 176.094 -0.459 0.000 1.025 19 V CA -0.933 61.141 62.300 -0.377 0.000 0.859 19 V CB 1.053 32.619 31.823 -0.429 0.000 0.988 19 V HN 0.580 nan 8.190 nan 0.000 0.431 20 Y N 3.981 124.277 120.300 -0.007 0.000 2.446 20 Y HA 0.798 5.348 4.550 0.001 0.000 0.345 20 Y C 0.044 175.943 175.900 -0.002 0.000 0.984 20 Y CA -0.849 57.252 58.100 0.002 0.000 1.058 20 Y CB 2.196 40.660 38.460 0.006 0.000 1.220 20 Y HN 0.578 nan 8.280 nan 0.000 0.455 21 M N 3.283 122.969 119.600 0.142 0.000 2.284 21 M HA 0.348 4.828 4.480 0.001 0.000 0.281 21 M C -1.503 174.880 176.300 0.139 0.000 1.083 21 M CA -0.521 54.796 55.300 0.028 0.000 0.965 21 M CB 0.929 33.462 32.600 -0.111 0.000 1.717 21 M HN 0.753 nan 8.290 nan 0.000 0.479 22 F N 3.235 123.248 119.950 0.105 0.000 3.090 22 F HA -0.178 4.350 4.527 0.001 0.000 0.282 22 F C 1.152 176.995 175.800 0.073 0.000 0.923 22 F CA 1.841 59.890 58.000 0.082 0.000 0.977 22 F CB -2.124 36.917 39.000 0.068 0.000 0.954 22 F HN 1.054 nan 8.300 nan 0.000 0.695 23 G N -0.714 108.193 108.800 0.177 0.000 2.179 23 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 23 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 23 G C 0.046 175.033 174.900 0.144 0.000 0.977 23 G CA 0.373 45.545 45.100 0.120 0.000 0.641 23 G HN 0.538 nan 8.290 nan 0.000 0.533 24 E N -0.451 119.872 120.200 0.205 0.000 2.288 24 E HA 0.520 4.871 4.350 0.001 0.000 0.268 24 E C -0.122 176.626 176.600 0.247 0.000 0.885 24 E CA -0.946 55.580 56.400 0.211 0.000 0.767 24 E CB 1.608 31.401 29.700 0.153 0.000 1.220 24 E HN 0.200 nan 8.360 nan 0.000 0.427 25 K N 2.806 123.325 120.400 0.199 0.000 2.379 25 K HA 0.114 4.435 4.320 0.001 0.000 0.284 25 K C -0.514 176.057 176.600 -0.049 0.000 1.044 25 K CA -0.374 55.849 56.287 -0.107 0.000 0.974 25 K CB 0.365 32.781 32.500 -0.142 0.000 0.962 25 K HN 0.329 nan 8.250 nan 0.000 0.474 26 I N 5.467 125.992 120.570 -0.074 0.000 2.322 26 I HA 0.036 4.207 4.170 0.001 0.000 0.292 26 I C 1.160 177.348 176.117 0.118 0.000 1.060 26 I CA 0.045 61.376 61.300 0.052 0.000 1.309 26 I CB 0.766 38.803 38.000 0.060 0.000 1.415 26 I HN 0.766 nan 8.210 nan 0.000 0.492 27 E N 3.753 124.013 120.200 0.100 0.000 2.076 27 E HA -0.120 4.230 4.350 0.001 0.000 0.190 27 E C 0.723 177.370 176.600 0.079 0.000 0.979 27 E CA 1.028 57.485 56.400 0.094 0.000 0.807 27 E CB 0.114 29.839 29.700 0.043 0.000 0.761 27 E HN 0.492 nan 8.360 nan 0.000 0.454 28 N N 1.460 120.186 118.700 0.043 0.000 3.194 28 N HA -0.012 4.728 4.740 0.001 0.000 0.271 28 N C 0.764 176.261 175.510 -0.021 0.000 1.308 28 N CA -0.405 52.596 53.050 -0.081 0.000 1.042 28 N CB -0.140 38.303 38.487 -0.073 0.000 1.310 28 N HN 0.184 nan 8.380 nan 0.000 0.502 29 W N 1.172 122.479 121.300 0.011 0.000 2.467 29 W HA 0.036 4.696 4.660 0.001 0.000 0.275 29 W C 0.601 177.141 176.519 0.035 0.000 1.239 29 W CA 0.013 57.367 57.345 0.015 0.000 1.266 29 W CB -0.970 28.465 29.460 -0.042 0.000 1.112 29 W HN 0.049 nan 8.180 nan 0.000 0.576 30 V N 2.266 121.883 119.914 -0.495 0.000 2.469 30 V HA -0.281 3.839 4.120 0.001 0.000 0.251 30 V C 1.650 177.665 176.094 -0.132 0.000 1.064 30 V CA 2.426 64.473 62.300 -0.421 0.000 1.066 30 V CB -0.725 30.692 31.823 -0.677 0.000 0.667 30 V HN 0.046 nan 8.190 nan 0.000 0.461 31 D N -2.613 117.732 120.400 -0.093 0.000 2.369 31 D HA 0.054 4.694 4.640 0.001 0.000 0.211 31 D C 0.866 177.188 176.300 0.037 0.000 1.077 31 D CA -0.019 53.960 54.000 -0.034 0.000 0.842 31 D CB -0.131 40.629 40.800 -0.068 0.000 0.947 31 D HN 0.412 nan 8.370 nan 0.000 0.509 32 H N 1.911 120.986 119.070 0.008 0.000 2.964 32 H HA 0.023 4.579 4.556 0.001 0.000 0.328 32 H C -1.625 173.722 175.328 0.031 0.000 1.030 32 H CA -0.976 55.088 56.048 0.028 0.000 1.445 32 H CB 1.696 31.494 29.762 0.060 0.000 1.449 32 H HN -0.167 nan 8.280 nan 0.000 0.581 33 P HA -0.097 nan 4.420 nan 0.000 0.219 33 P C 1.324 178.728 177.300 0.173 0.000 1.146 33 P CA 1.357 64.481 63.100 0.039 0.000 0.808 33 P CB 0.145 31.808 31.700 -0.063 0.000 0.779 34 M N -2.285 117.537 119.600 0.369 0.000 2.556 34 M HA 0.093 4.574 4.480 0.001 0.000 0.245 34 M C 1.385 177.800 176.300 0.192 0.000 1.128 34 M CA 0.931 56.379 55.300 0.247 0.000 1.069 34 M CB 0.046 32.744 32.600 0.164 0.000 1.469 34 M HN -0.066 nan 8.290 nan 0.000 0.494 35 I N -2.019 118.682 120.570 0.217 0.000 3.971 35 I HA 0.022 4.192 4.170 0.001 0.000 0.303 35 I C 2.192 178.438 176.117 0.216 0.000 1.233 35 I CA 0.105 61.528 61.300 0.204 0.000 1.346 35 I CB -0.149 37.967 38.000 0.194 0.000 1.273 35 I HN 0.121 nan 8.210 nan 0.000 0.448 36 R N 2.600 123.214 120.500 0.190 0.000 2.105 36 R HA -0.113 4.227 4.340 0.001 0.000 0.239 36 R C -0.840 175.553 176.300 0.155 0.000 1.135 36 R CA 2.023 58.212 56.100 0.149 0.000 0.967 36 R CB -1.658 28.697 30.300 0.092 0.000 0.861 36 R HN 0.133 nan 8.270 nan 0.000 0.442 37 P HA -0.181 nan 4.420 nan 0.000 0.216 37 P C 1.126 178.567 177.300 0.236 0.000 1.154 37 P CA 2.270 65.472 63.100 0.169 0.000 0.865 37 P CB -0.216 31.577 31.700 0.155 0.000 0.789 38 S N -1.370 114.464 115.700 0.223 0.000 2.402 38 S HA -0.103 4.367 4.470 0.001 0.000 0.229 38 S C 1.955 176.706 174.600 0.252 0.000 1.021 38 S CA 0.932 59.267 58.200 0.225 0.000 0.974 38 S CB -1.551 61.766 63.200 0.195 0.000 0.800 38 S HN 0.059 nan 8.310 nan 0.000 0.484 39 I N 2.451 123.178 120.570 0.262 0.000 2.252 39 I HA -0.150 4.020 4.170 0.001 0.000 0.245 39 I C 2.228 178.550 176.117 0.342 0.000 1.102 39 I CA 1.072 62.559 61.300 0.312 0.000 1.385 39 I CB -0.556 37.580 38.000 0.226 0.000 1.064 39 I HN 0.281 nan 8.210 nan 0.000 0.414 40 N N 0.195 119.072 118.700 0.294 0.000 2.223 40 N HA -0.179 4.561 4.740 0.001 0.000 0.185 40 N C 1.871 177.650 175.510 0.447 0.000 1.016 40 N CA 1.131 54.387 53.050 0.343 0.000 0.863 40 N CB -0.703 37.948 38.487 0.274 0.000 0.983 40 N HN 0.392 nan 8.380 nan 0.000 0.429 41 C N -0.070 119.481 119.300 0.418 0.000 2.453 41 C HA 0.054 4.515 4.460 0.001 0.000 0.277 41 C C 2.744 177.808 174.990 0.123 0.000 1.262 41 C CA 0.633 59.800 59.018 0.248 0.000 1.718 41 C CB -0.979 26.910 27.740 0.250 0.000 2.031 41 C HN 0.313 nan 8.230 nan 0.000 0.480 42 V N 2.200 122.204 119.914 0.148 0.000 2.809 42 V HA -0.083 4.037 4.120 0.001 0.000 0.256 42 V C 2.592 178.677 176.094 -0.014 0.000 1.080 42 V CA 2.225 64.534 62.300 0.015 0.000 1.102 42 V CB -0.930 30.878 31.823 -0.025 0.000 0.705 42 V HN 0.678 nan 8.190 nan 0.000 0.475 43 R N -0.599 120.004 120.500 0.172 0.000 2.159 43 R HA -0.144 4.197 4.340 0.001 0.000 0.237 43 R C 2.127 178.538 176.300 0.184 0.000 1.131 43 R CA 1.902 58.161 56.100 0.265 0.000 0.982 43 R CB -0.344 30.186 30.300 0.383 0.000 0.868 43 R HN 0.412 nan 8.270 nan 0.000 0.453 44 M N 1.355 121.001 119.600 0.078 0.000 2.279 44 M HA -0.115 4.365 4.480 0.001 0.000 0.264 44 M C 2.089 178.339 176.300 -0.084 0.000 1.062 44 M CA 2.137 57.423 55.300 -0.024 0.000 1.099 44 M CB -0.695 31.791 32.600 -0.189 0.000 1.394 44 M HN 0.410 nan 8.290 nan 0.000 0.426 45 T N -2.611 111.848 114.554 -0.158 0.000 2.951 45 T HA -0.140 4.210 4.350 0.001 0.000 0.268 45 T C 1.635 176.216 174.700 -0.199 0.000 1.073 45 T CA 0.953 62.907 62.100 -0.244 0.000 1.134 45 T CB -0.605 67.947 68.868 -0.528 0.000 0.884 45 T HN 0.302 nan 8.240 nan 0.000 0.479 46 Y N 1.542 121.783 120.300 -0.098 0.000 2.243 46 Y HA 0.170 4.720 4.550 0.001 0.000 0.293 46 Y C 2.786 178.689 175.900 0.005 0.000 1.124 46 Y CA 1.000 59.078 58.100 -0.037 0.000 1.159 46 Y CB -0.304 38.136 38.460 -0.032 0.000 1.008 46 Y HN 0.304 nan 8.280 nan 0.000 0.527 47 E N 0.689 120.993 120.200 0.172 0.000 2.038 47 E HA -0.205 4.145 4.350 0.001 0.000 0.195 47 E C 1.949 178.604 176.600 0.092 0.000 1.000 47 E CA 1.527 58.001 56.400 0.123 0.000 0.803 47 E CB -0.334 29.432 29.700 0.109 0.000 0.750 47 E HN 0.438 nan 8.360 nan 0.000 0.448 48 L N 0.407 121.658 121.223 0.046 0.000 2.131 48 L HA -0.122 4.218 4.340 0.001 0.000 0.210 48 L C 2.632 179.563 176.870 0.102 0.000 1.092 48 L CA 0.892 55.767 54.840 0.059 0.000 0.759 48 L CB -0.454 41.550 42.059 -0.090 0.000 0.903 48 L HN 0.222 nan 8.230 nan 0.000 0.435 49 A N -0.868 121.994 122.820 0.070 0.000 2.125 49 A HA -0.164 4.156 4.320 0.001 0.000 0.219 49 A C 2.158 179.789 177.584 0.079 0.000 1.156 49 A CA 1.093 53.173 52.037 0.071 0.000 0.671 49 A CB -0.213 18.817 19.000 0.050 0.000 0.794 49 A HN 0.389 nan 8.150 nan 0.000 0.459 50 Q N -0.065 119.789 119.800 0.091 0.000 2.424 50 Q HA 0.006 4.346 4.340 0.001 0.000 0.204 50 Q C -0.255 175.789 176.000 0.073 0.000 0.933 50 Q CA 0.316 56.167 55.803 0.079 0.000 0.929 50 Q CB -0.020 28.768 28.738 0.083 0.000 1.037 50 Q HN 0.637 nan 8.270 nan 0.000 0.511 51 D N 0.816 121.274 120.400 0.098 0.000 2.249 51 D HA 0.110 4.751 4.640 0.001 0.000 0.246 51 D C -1.856 174.468 176.300 0.041 0.000 1.114 51 D CA -2.197 51.854 54.000 0.085 0.000 0.854 51 D CB 1.797 42.698 40.800 0.168 0.000 1.132 51 D HN -0.157 nan 8.370 nan 0.000 0.461 52 P HA -0.106 nan 4.420 nan 0.000 0.222 52 P C 1.110 178.353 177.300 -0.094 0.000 1.147 52 P CA 0.772 63.851 63.100 -0.034 0.000 0.790 52 P CB 0.256 31.934 31.700 -0.037 0.000 0.780 53 Q N -1.725 117.957 119.800 -0.197 0.000 2.369 53 Q HA -0.133 4.207 4.340 0.001 0.000 0.206 53 Q C 0.554 176.234 176.000 -0.534 0.000 0.963 53 Q CA 1.180 56.735 55.803 -0.414 0.000 0.894 53 Q CB 0.014 28.382 28.738 -0.617 0.000 0.965 53 Q HN 0.310 nan 8.270 nan 0.000 0.475 54 Y N -2.641 117.650 120.300 -0.014 0.000 2.527 54 Y HA 0.368 4.919 4.550 0.001 0.000 0.247 54 Y C 1.574 177.462 175.900 -0.019 0.000 1.138 54 Y CA 0.043 58.131 58.100 -0.020 0.000 1.228 54 Y CB 0.007 38.453 38.460 -0.024 0.000 1.252 54 Y HN 0.085 nan 8.280 nan 0.000 0.531 55 A N 0.324 123.195 122.820 0.086 0.000 1.940 55 A HA -0.197 4.123 4.320 0.001 0.000 0.219 55 A C 1.712 179.316 177.584 0.034 0.000 1.176 55 A CA 2.296 54.366 52.037 0.056 0.000 0.631 55 A CB -0.498 18.519 19.000 0.030 0.000 0.814 55 A HN 0.285 nan 8.150 nan 0.000 0.446 56 D N -0.745 119.668 120.400 0.021 0.000 2.149 56 D HA -0.125 4.515 4.640 0.001 0.000 0.198 56 D C 1.702 178.006 176.300 0.007 0.000 0.990 56 D CA 1.204 55.209 54.000 0.007 0.000 0.839 56 D CB -0.218 40.582 40.800 -0.001 0.000 0.948 56 D HN 0.382 nan 8.370 nan 0.000 0.460 57 L N -0.375 120.866 121.223 0.028 0.000 2.249 57 L HA 0.083 4.424 4.340 0.001 0.000 0.207 57 L C 1.688 178.547 176.870 -0.018 0.000 1.090 57 L CA 1.029 55.874 54.840 0.008 0.000 0.802 57 L CB -0.092 41.987 42.059 0.033 0.000 0.947 57 L HN -0.083 nan 8.230 nan 0.000 0.453 58 M N -0.663 118.943 119.600 0.010 0.000 2.506 58 M HA 0.159 4.639 4.480 0.001 0.000 0.260 58 M C 0.635 176.930 176.300 -0.009 0.000 1.104 58 M CA 0.633 55.931 55.300 -0.002 0.000 1.112 58 M CB -1.147 31.476 32.600 0.037 0.000 1.401 58 M HN 0.450 nan 8.290 nan 0.000 0.473 59 T N -3.323 111.226 114.554 -0.008 0.000 2.865 59 T HA 0.661 5.011 4.350 0.001 0.000 0.294 59 T C -0.427 174.258 174.700 -0.024 0.000 1.119 59 T CA -0.665 61.427 62.100 -0.013 0.000 1.007 59 T CB 3.162 72.031 68.868 0.001 0.000 1.225 59 T HN 0.013 nan 8.240 nan 0.000 0.515 60 T N -0.252 114.284 114.554 -0.029 0.000 2.830 60 T HA 0.456 4.806 4.350 0.001 0.000 0.322 60 T C -1.772 172.907 174.700 -0.036 0.000 1.501 60 T CA -0.806 61.273 62.100 -0.035 0.000 1.036 60 T CB 1.827 70.667 68.868 -0.047 0.000 1.379 60 T HN 0.935 nan 8.240 nan 0.000 0.493 61 K N 2.063 122.442 120.400 -0.035 0.000 2.349 61 K HA 0.449 4.770 4.320 0.001 0.000 0.288 61 K C 0.131 176.704 176.600 -0.045 0.000 1.058 61 K CA -0.225 56.041 56.287 -0.035 0.000 0.953 61 K CB 0.603 33.086 32.500 -0.028 0.000 0.997 61 K HN 0.519 nan 8.250 nan 0.000 0.477 62 S N 3.288 118.957 115.700 -0.052 0.000 2.533 62 S HA 0.011 4.481 4.470 0.001 0.000 0.282 62 S C 0.788 175.355 174.600 -0.055 0.000 1.304 62 S CA -0.145 58.015 58.200 -0.067 0.000 1.063 62 S CB 0.409 63.561 63.200 -0.080 0.000 0.881 62 S HN 0.794 nan 8.310 nan 0.000 0.493 63 N N 2.814 121.479 118.700 -0.059 0.000 2.459 63 N HA 0.028 4.768 4.740 0.001 0.000 0.181 63 N C 1.305 176.794 175.510 -0.035 0.000 1.046 63 N CA 0.382 53.407 53.050 -0.041 0.000 0.904 63 N CB -0.073 38.391 38.487 -0.038 0.000 0.964 63 N HN 0.558 nan 8.380 nan 0.000 0.444 64 L N 0.415 121.605 121.223 -0.056 0.000 2.102 64 L HA 0.148 4.488 4.340 0.001 0.000 0.202 64 L C 1.344 178.188 176.870 -0.044 0.000 1.076 64 L CA 1.369 56.178 54.840 -0.052 0.000 0.761 64 L CB -0.082 41.919 42.059 -0.096 0.000 0.921 64 L HN 0.252 nan 8.230 nan 0.000 0.444 65 I N -5.170 115.367 120.570 -0.055 0.000 4.147 65 I HA 0.488 4.659 4.170 0.001 0.000 0.329 65 I C 1.184 177.280 176.117 -0.034 0.000 1.424 65 I CA 0.369 61.642 61.300 -0.045 0.000 1.127 65 I CB 0.023 37.987 38.000 -0.060 0.000 1.128 65 I HN 0.232 nan 8.210 nan 0.000 0.417 66 G N 2.759 111.540 108.800 -0.032 0.000 2.187 66 G HA2 -0.338 3.622 3.960 0.001 0.000 0.261 66 G HA3 -0.338 3.622 3.960 0.001 0.000 0.261 66 G C 0.113 174.999 174.900 -0.024 0.000 1.000 66 G CA 1.056 46.142 45.100 -0.023 0.000 0.718 66 G HN 0.816 nan 8.290 nan 0.000 0.519 67 K N -1.355 119.027 120.400 -0.031 0.000 2.395 67 K HA 0.758 5.078 4.320 0.001 0.000 0.245 67 K C -0.169 176.413 176.600 -0.030 0.000 1.017 67 K CA -0.717 55.554 56.287 -0.027 0.000 0.852 67 K CB 1.075 33.559 32.500 -0.026 0.000 1.311 67 K HN -0.041 nan 8.250 nan 0.000 0.452 68 T N 1.694 116.234 114.554 -0.023 0.000 2.930 68 T HA 0.329 4.680 4.350 0.001 0.000 0.306 68 T C 0.190 174.875 174.700 -0.026 0.000 1.045 68 T CA -0.215 61.872 62.100 -0.022 0.000 1.134 68 T CB -0.248 68.613 68.868 -0.012 0.000 0.961 68 T HN 0.547 nan 8.240 nan 0.000 0.545 69 I N 0.038 120.591 120.570 -0.030 0.000 3.074 69 I HA 0.577 4.748 4.170 0.001 0.000 0.310 69 I C -0.264 175.841 176.117 -0.021 0.000 1.153 69 I CA -1.388 59.893 61.300 -0.032 0.000 0.993 69 I CB 1.917 39.884 38.000 -0.056 0.000 1.237 69 I HN 0.299 nan 8.210 nan 0.000 0.443 70 N N 2.425 121.118 118.700 -0.012 0.000 2.492 70 N HA 0.049 4.789 4.740 0.001 0.000 0.262 70 N C 0.736 176.248 175.510 0.003 0.000 1.202 70 N CA 0.305 53.358 53.050 0.005 0.000 0.926 70 N CB 1.338 39.822 38.487 -0.004 0.000 1.078 70 N HN 0.801 nan 8.380 nan 0.000 0.454 71 R N 3.021 123.503 120.500 -0.030 0.000 2.193 71 R HA -0.097 4.244 4.340 0.001 0.000 0.229 71 R C 1.028 177.251 176.300 -0.129 0.000 1.110 71 R CA 1.123 57.163 56.100 -0.100 0.000 0.988 71 R CB -0.126 30.081 30.300 -0.155 0.000 0.871 71 R HN 0.568 nan 8.270 nan 0.000 0.458 72 F N -0.186 119.731 119.950 -0.055 0.000 2.664 72 F HA -0.039 4.488 4.527 0.001 0.000 0.297 72 F C 1.747 177.558 175.800 0.018 0.000 1.164 72 F CA 0.979 58.951 58.000 -0.047 0.000 1.472 72 F CB 0.222 39.171 39.000 -0.084 0.000 1.108 72 F HN 0.116 nan 8.300 nan 0.000 0.596 73 A N -1.204 121.716 122.820 0.167 0.000 2.508 73 A HA 0.196 4.516 4.320 0.001 0.000 0.257 73 A C 0.416 178.033 177.584 0.056 0.000 1.226 73 A CA -0.309 51.865 52.037 0.229 0.000 0.947 73 A CB -0.399 18.654 19.000 0.088 0.000 1.079 73 A HN 0.198 nan 8.150 nan 0.000 0.531 74 N N 0.189 118.862 118.700 -0.045 0.000 2.524 74 N HA 0.462 5.202 4.740 0.001 0.000 0.283 74 N C -0.583 174.762 175.510 -0.276 0.000 1.142 74 N CA -0.202 52.761 53.050 -0.145 0.000 0.984 74 N CB 0.471 38.879 38.487 -0.132 0.000 1.155 74 N HN 0.223 nan 8.380 nan 0.000 0.467 75 L N 3.724 124.769 121.223 -0.298 0.000 2.313 75 L HA 0.201 4.541 4.340 0.001 0.000 0.282 75 L C 0.184 176.867 176.870 -0.312 0.000 1.092 75 L CA -0.725 53.874 54.840 -0.402 0.000 0.831 75 L CB 0.359 42.127 42.059 -0.484 0.000 1.159 75 L HN 0.507 nan 8.230 nan 0.000 0.442 76 H N 4.600 123.607 119.070 -0.104 0.000 3.004 76 H HA 0.017 4.574 4.556 0.000 0.000 0.316 76 H C 0.235 175.558 175.328 -0.008 0.000 1.014 76 H CA 0.124 56.138 56.048 -0.057 0.000 1.454 76 H CB 0.917 30.678 29.762 -0.001 0.000 1.472 76 H HN 0.567 nan 8.280 nan 0.000 0.571 77 Q N 1.470 121.281 119.800 0.018 0.000 2.217 77 Q HA 0.147 4.488 4.340 0.001 0.000 0.217 77 Q C 0.127 175.866 176.000 -0.436 0.000 0.844 77 Q CA -0.096 55.675 55.803 -0.054 0.000 0.957 77 Q CB 0.861 29.564 28.738 -0.058 0.000 1.127 77 Q HN 0.693 nan 8.270 nan 0.000 0.503 78 S N -1.605 113.659 115.700 -0.726 0.000 2.627 78 S HA 0.177 4.648 4.470 0.001 0.000 0.268 78 S C 0.684 174.881 174.600 -0.673 0.000 1.130 78 S CA -0.024 57.513 58.200 -1.105 0.000 0.819 78 S CB 0.808 63.713 63.200 -0.492 0.000 1.100 78 S HN 0.065 nan 8.310 nan 0.000 0.465 79 T N -1.644 112.641 114.554 -0.447 0.000 2.915 79 T HA -0.032 4.318 4.350 0.001 0.000 0.269 79 T C 0.950 175.562 174.700 -0.146 0.000 1.071 79 T CA 1.716 63.728 62.100 -0.147 0.000 1.132 79 T CB -0.817 68.038 68.868 -0.022 0.000 0.878 79 T HN 0.544 nan 8.240 nan 0.000 0.479 80 D N 1.761 122.068 120.400 -0.155 0.000 2.144 80 D HA -0.079 4.561 4.640 0.001 0.000 0.199 80 D C 1.842 178.072 176.300 -0.115 0.000 0.984 80 D CA 1.113 55.045 54.000 -0.113 0.000 0.834 80 D CB -0.455 40.288 40.800 -0.096 0.000 0.955 80 D HN 0.385 nan 8.370 nan 0.000 0.465 81 D N 0.063 120.380 120.400 -0.138 0.000 2.144 81 D HA -0.079 4.561 4.640 0.001 0.000 0.199 81 D C 2.321 178.531 176.300 -0.149 0.000 0.984 81 D CA 0.337 54.280 54.000 -0.096 0.000 0.834 81 D CB -0.251 40.527 40.800 -0.036 0.000 0.955 81 D HN 0.232 nan 8.370 nan 0.000 0.465 82 L N 0.247 121.334 121.223 -0.226 0.000 2.046 82 L HA -0.127 4.213 4.340 0.001 0.000 0.208 82 L C 2.556 179.314 176.870 -0.186 0.000 1.077 82 L CA 1.119 55.779 54.840 -0.301 0.000 0.747 82 L CB -0.254 41.669 42.059 -0.227 0.000 0.896 82 L HN -0.035 nan 8.230 nan 0.000 0.432 83 R N 0.149 120.570 120.500 -0.132 0.000 2.092 83 R HA -0.132 4.208 4.340 0.001 0.000 0.231 83 R C 2.304 178.561 176.300 -0.072 0.000 1.119 83 R CA 1.100 57.141 56.100 -0.099 0.000 0.970 83 R CB -0.183 30.069 30.300 -0.081 0.000 0.864 83 R HN 0.354 nan 8.270 nan 0.000 0.440 84 K N 0.792 121.148 120.400 -0.074 0.000 2.097 84 K HA -0.154 4.167 4.320 0.001 0.000 0.206 84 K C 2.093 178.645 176.600 -0.079 0.000 1.049 84 K CA 1.029 57.281 56.287 -0.059 0.000 0.933 84 K CB -0.058 32.406 32.500 -0.060 0.000 0.717 84 K HN 0.077 nan 8.250 nan 0.000 0.442 85 K N 1.295 121.632 120.400 -0.105 0.000 2.009 85 K HA -0.168 4.152 4.320 0.001 0.000 0.210 85 K C 1.947 178.497 176.600 -0.083 0.000 1.049 85 K CA 1.555 57.766 56.287 -0.128 0.000 0.929 85 K CB -0.100 32.327 32.500 -0.122 0.000 0.714 85 K HN -0.067 nan 8.250 nan 0.000 0.440 86 V N 1.807 121.693 119.914 -0.047 0.000 2.332 86 V HA -0.247 3.873 4.120 0.001 0.000 0.248 86 V C 2.228 178.374 176.094 0.087 0.000 1.055 86 V CA 2.017 64.333 62.300 0.026 0.000 1.038 86 V CB -0.417 31.405 31.823 -0.001 0.000 0.651 86 V HN 0.381 nan 8.190 nan 0.000 0.450 87 K N -0.489 119.950 120.400 0.065 0.000 2.097 87 K HA -0.122 4.198 4.320 0.001 0.000 0.205 87 K C 2.183 178.792 176.600 0.016 0.000 1.050 87 K CA 1.609 57.949 56.287 0.088 0.000 0.938 87 K CB -0.257 32.288 32.500 0.075 0.000 0.718 87 K HN 0.436 nan 8.250 nan 0.000 0.442 88 M N 1.225 120.801 119.600 -0.040 0.000 2.108 88 M HA -0.277 4.203 4.480 0.001 0.000 0.261 88 M C 1.943 178.200 176.300 -0.071 0.000 1.066 88 M CA 1.754 56.993 55.300 -0.100 0.000 1.107 88 M CB 0.050 32.526 32.600 -0.207 0.000 1.356 88 M HN 0.104 nan 8.290 nan 0.000 0.406 89 Q N -0.503 119.311 119.800 0.023 0.000 2.119 89 Q HA -0.190 4.150 4.340 0.001 0.000 0.201 89 Q C 2.170 178.266 176.000 0.160 0.000 0.972 89 Q CA 1.591 57.519 55.803 0.207 0.000 0.847 89 Q CB -0.222 28.684 28.738 0.280 0.000 0.903 89 Q HN 0.559 nan 8.270 nan 0.000 0.433 90 R N 0.543 121.104 120.500 0.101 0.000 2.092 90 R HA -0.161 4.179 4.340 0.001 0.000 0.231 90 R C 2.190 178.465 176.300 -0.041 0.000 1.119 90 R CA 0.854 56.989 56.100 0.057 0.000 0.970 90 R CB -0.178 30.141 30.300 0.031 0.000 0.864 90 R HN 0.211 nan 8.270 nan 0.000 0.440 91 L N 0.657 121.824 121.223 -0.094 0.000 2.017 91 L HA -0.165 4.175 4.340 0.001 0.000 0.208 91 L C 1.937 178.635 176.870 -0.287 0.000 1.073 91 L CA 1.688 56.415 54.840 -0.189 0.000 0.745 91 L CB -0.494 41.434 42.059 -0.218 0.000 0.894 91 L HN 0.228 nan 8.230 nan 0.000 0.432 92 L N -0.295 120.682 121.223 -0.410 0.000 2.141 92 L HA -0.059 4.281 4.340 0.001 0.000 0.209 92 L C 2.493 179.030 176.870 -0.556 0.000 1.094 92 L CA 1.710 56.109 54.840 -0.735 0.000 0.763 92 L CB -2.145 38.989 42.059 -1.541 0.000 0.908 92 L HN 0.507 nan 8.230 nan 0.000 0.437 93 G N -1.140 107.550 108.800 -0.183 0.000 2.422 93 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 93 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 93 G C 1.501 176.395 174.900 -0.010 0.000 1.140 93 G CA 0.171 45.335 45.100 0.107 0.000 0.775 93 G HN 0.406 nan 8.290 nan 0.000 0.545 94 Q N -0.119 119.635 119.800 -0.077 0.000 2.167 94 Q HA -0.005 4.335 4.340 0.001 0.000 0.202 94 Q C 2.321 178.254 176.000 -0.112 0.000 0.970 94 Q CA 0.832 56.584 55.803 -0.084 0.000 0.855 94 Q CB 0.029 28.709 28.738 -0.095 0.000 0.911 94 Q HN 0.227 nan 8.270 nan 0.000 0.438 95 K N -0.367 119.920 120.400 -0.188 0.000 2.305 95 K HA -0.001 4.319 4.320 0.001 0.000 0.199 95 K C 1.826 178.257 176.600 -0.281 0.000 1.047 95 K CA 1.427 57.584 56.287 -0.217 0.000 0.976 95 K CB 0.384 32.701 32.500 -0.305 0.000 0.765 95 K HN 0.351 nan 8.250 nan 0.000 0.474 96 T N -4.034 110.343 114.554 -0.294 0.000 2.954 96 T HA 0.355 4.705 4.350 0.001 0.000 0.252 96 T C 0.994 175.710 174.700 0.026 0.000 0.983 96 T CA 0.494 62.342 62.100 -0.419 0.000 0.941 96 T CB 0.346 68.895 68.868 -0.532 0.000 1.141 96 T HN 0.065 nan 8.240 nan 0.000 0.500 97 A N 0.865 123.730 122.820 0.075 0.000 2.799 97 A HA -0.049 4.271 4.320 0.001 0.000 0.287 97 A C 0.718 178.405 177.584 0.171 0.000 1.484 97 A CA 0.989 53.122 52.037 0.161 0.000 0.813 97 A CB -2.359 16.822 19.000 0.302 0.000 1.009 97 A HN 1.146 nan 8.150 nan 0.000 0.545 98 S N -2.593 113.217 115.700 0.183 0.000 2.843 98 S HA 0.610 5.080 4.470 0.001 0.000 0.301 98 S C -0.098 174.603 174.600 0.168 0.000 1.206 98 S CA -0.179 58.125 58.200 0.173 0.000 0.875 98 S CB 1.007 64.319 63.200 0.186 0.000 1.248 98 S HN 1.585 nan 8.310 nan 0.000 0.555 99 C N 2.906 122.255 119.300 0.081 0.000 2.349 99 C HA 0.604 5.064 4.460 0.001 0.000 0.348 99 C C 0.873 175.832 174.990 -0.053 0.000 1.223 99 C CA -0.870 58.102 59.018 -0.076 0.000 1.746 99 C CB -2.382 25.333 27.740 -0.042 0.000 2.360 99 C HN 0.723 nan 8.230 nan 0.000 0.533 100 F N 3.028 122.979 119.950 0.002 0.000 2.693 100 F HA 0.315 4.842 4.527 0.000 0.000 0.303 100 F C 1.419 177.151 175.800 -0.114 0.000 1.097 100 F CA -0.101 57.856 58.000 -0.071 0.000 1.330 100 F CB -0.986 37.936 39.000 -0.131 0.000 1.067 100 F HN 0.706 nan 8.300 nan 0.000 0.565 101 Q N -0.238 119.425 119.800 -0.229 0.000 2.816 101 Q HA -0.357 3.983 4.340 0.001 0.000 0.176 101 Q C 1.715 177.615 176.000 -0.167 0.000 2.348 101 Q CA 2.120 57.837 55.803 -0.144 0.000 0.831 101 Q CB -1.332 27.375 28.738 -0.052 0.000 0.775 101 Q HN 0.600 nan 8.270 nan 0.000 0.809 102 R N 0.541 120.897 120.500 -0.241 0.000 2.285 102 R HA -0.018 4.322 4.340 0.001 0.000 0.213 102 R C 1.558 177.778 176.300 -0.133 0.000 1.068 102 R CA 1.313 57.220 56.100 -0.322 0.000 1.004 102 R CB -0.114 29.727 30.300 -0.765 0.000 0.873 102 R HN 0.559 nan 8.270 nan 0.000 0.467 103 C N -0.343 118.954 119.300 -0.006 0.000 2.422 103 C HA -0.080 4.380 4.460 0.001 0.000 0.279 103 C C 2.560 177.478 174.990 -0.120 0.000 1.305 103 C CA 0.612 59.695 59.018 0.109 0.000 1.757 103 C CB -1.042 26.724 27.740 0.043 0.000 1.962 103 C HN 0.482 nan 8.230 nan 0.000 0.499 104 V N 1.365 121.166 119.914 -0.187 0.000 2.490 104 V HA 0.031 4.151 4.120 0.001 0.000 0.250 104 V C 2.376 178.387 176.094 -0.138 0.000 1.061 104 V CA 2.325 64.535 62.300 -0.149 0.000 1.064 104 V CB -1.753 30.039 31.823 -0.051 0.000 0.670 104 V HN 0.431 nan 8.190 nan 0.000 0.461 105 G N -0.036 108.599 108.800 -0.276 0.000 2.433 105 G HA2 -0.318 3.643 3.960 0.001 0.000 0.216 105 G HA3 -0.318 3.643 3.960 0.001 0.000 0.216 105 G C 1.622 175.834 174.900 -1.148 0.000 1.186 105 G CA 1.338 46.033 45.100 -0.675 0.000 0.779 105 G HN 0.508 nan 8.290 nan 0.000 0.543 106 M N 0.540 119.795 119.600 -0.575 0.000 2.088 106 M HA -0.153 4.328 4.480 0.001 0.000 0.256 106 M C 1.893 178.004 176.300 -0.315 0.000 1.071 106 M CA 2.418 57.514 55.300 -0.340 0.000 1.097 106 M CB -0.231 32.331 32.600 -0.063 0.000 1.315 106 M HN 0.098 nan 8.290 nan 0.000 0.406 107 D N 0.267 120.535 120.400 -0.220 0.000 2.149 107 D HA -0.030 4.611 4.640 0.001 0.000 0.201 107 D C 2.012 178.393 176.300 0.134 0.000 0.972 107 D CA 1.579 55.500 54.000 -0.133 0.000 0.835 107 D CB -0.302 40.403 40.800 -0.158 0.000 0.966 107 D HN 0.548 nan 8.370 nan 0.000 0.476 108 A N 0.584 123.502 122.820 0.163 0.000 1.930 108 A HA -0.142 4.178 4.320 0.001 0.000 0.217 108 A C 1.880 179.494 177.584 0.050 0.000 1.175 108 A CA 0.859 52.927 52.037 0.051 0.000 0.627 108 A CB -0.817 18.071 19.000 -0.186 0.000 0.815 108 A HN 0.085 nan 8.150 nan 0.000 0.443 109 F N 0.873 120.864 119.950 0.068 0.000 2.126 109 F HA -0.158 4.369 4.527 0.001 0.000 0.299 109 F C 2.340 178.123 175.800 -0.028 0.000 1.096 109 F CA 0.891 58.975 58.000 0.139 0.000 1.255 109 F CB -1.127 38.003 39.000 0.216 0.000 0.997 109 F HN 0.273 nan 8.300 nan 0.000 0.479 110 N N 0.060 118.785 118.700 0.043 0.000 2.216 110 N HA -0.071 4.670 4.740 0.001 0.000 0.183 110 N C 2.014 177.648 175.510 0.207 0.000 1.017 110 N CA 1.166 54.203 53.050 -0.022 0.000 0.861 110 N CB -0.235 37.972 38.487 -0.467 0.000 0.986 110 N HN 0.275 nan 8.380 nan 0.000 0.428 111 A N 0.782 123.753 122.820 0.252 0.000 1.897 111 A HA -0.014 4.306 4.320 0.001 0.000 0.215 111 A C 2.487 180.123 177.584 0.087 0.000 1.181 111 A CA 0.842 53.060 52.037 0.301 0.000 0.620 111 A CB -0.553 18.681 19.000 0.389 0.000 0.821 111 A HN 0.066 nan 8.150 nan 0.000 0.443 112 V N -1.128 118.713 119.914 -0.123 0.000 2.358 112 V HA -0.210 3.910 4.120 0.001 0.000 0.246 112 V C 2.241 178.059 176.094 -0.459 0.000 1.047 112 V CA 1.968 64.032 62.300 -0.393 0.000 1.035 112 V CB -0.938 30.443 31.823 -0.736 0.000 0.658 112 V HN 0.634 nan 8.190 nan 0.000 0.452 113 F N 2.102 121.659 119.950 -0.655 0.000 2.091 113 F HA -0.295 4.232 4.527 0.000 0.000 0.299 113 F C 2.724 178.614 175.800 0.149 0.000 1.103 113 F CA 2.233 60.137 58.000 -0.160 0.000 1.228 113 F CB -0.365 38.699 39.000 0.107 0.000 0.984 113 F HN 0.269 nan 8.300 nan 0.000 0.477 114 S N -1.543 114.325 115.700 0.279 0.000 2.387 114 S HA -0.135 4.335 4.470 0.001 0.000 0.226 114 S C 1.886 176.556 174.600 0.115 0.000 1.026 114 S CA 1.360 59.672 58.200 0.188 0.000 0.972 114 S CB -1.050 62.294 63.200 0.240 0.000 0.814 114 S HN 0.431 nan 8.310 nan 0.000 0.477 115 T N 2.811 117.426 114.554 0.101 0.000 2.777 115 T HA -0.068 4.282 4.350 0.001 0.000 0.266 115 T C 2.260 176.977 174.700 0.028 0.000 1.040 115 T CA 1.907 64.065 62.100 0.097 0.000 1.141 115 T CB -1.045 67.881 68.868 0.097 0.000 0.868 115 T HN 0.842 nan 8.240 nan 0.000 0.444 116 T N 0.164 114.737 114.554 0.032 0.000 2.833 116 T HA -0.184 4.166 4.350 0.001 0.000 0.269 116 T C 1.765 176.496 174.700 0.052 0.000 1.054 116 T CA 1.067 63.218 62.100 0.085 0.000 1.135 116 T CB -0.879 68.100 68.868 0.185 0.000 0.869 116 T HN 0.462 nan 8.240 nan 0.000 0.466 117 Y N 2.346 122.523 120.300 -0.204 0.000 2.165 117 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 117 Y C 2.367 178.106 175.900 -0.268 0.000 1.155 117 Y CA 1.860 59.657 58.100 -0.504 0.000 1.164 117 Y CB -0.229 37.787 38.460 -0.739 0.000 0.978 117 Y HN 0.311 nan 8.280 nan 0.000 0.513 118 E N -0.191 119.976 120.200 -0.056 0.000 2.216 118 E HA -0.098 4.252 4.350 0.001 0.000 0.192 118 E C 2.151 178.498 176.600 -0.420 0.000 0.988 118 E CA 0.987 57.334 56.400 -0.089 0.000 0.834 118 E CB -0.072 29.745 29.700 0.195 0.000 0.772 118 E HN 0.543 nan 8.360 nan 0.000 0.479 119 I N 1.787 121.948 120.570 -0.682 0.000 2.142 119 I HA -0.281 3.889 4.170 0.001 0.000 0.240 119 I C 1.797 177.763 176.117 -0.252 0.000 1.078 119 I CA 1.196 61.988 61.300 -0.847 0.000 1.343 119 I CB -0.177 37.554 38.000 -0.447 0.000 1.046 119 I HN -0.000 nan 8.210 nan 0.000 0.405 120 D N 0.437 120.731 120.400 -0.176 0.000 2.144 120 D HA -0.198 4.442 4.640 0.001 0.000 0.199 120 D C 2.237 178.422 176.300 -0.192 0.000 0.984 120 D CA 1.085 54.993 54.000 -0.154 0.000 0.834 120 D CB -0.319 40.380 40.800 -0.169 0.000 0.955 120 D HN 0.423 nan 8.370 nan 0.000 0.465 121 Q N 0.065 119.697 119.800 -0.280 0.000 2.135 121 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 121 Q C 2.105 178.014 176.000 -0.151 0.000 0.981 121 Q CA 1.142 56.796 55.803 -0.249 0.000 0.856 121 Q CB 0.045 28.630 28.738 -0.255 0.000 0.902 121 Q HN 0.225 nan 8.270 nan 0.000 0.425 122 K N -0.521 119.801 120.400 -0.130 0.000 2.099 122 K HA -0.070 4.251 4.320 0.001 0.000 0.203 122 K C 1.104 177.544 176.600 -0.267 0.000 1.047 122 K CA 0.805 56.983 56.287 -0.181 0.000 0.963 122 K CB 0.245 32.658 32.500 -0.145 0.000 0.759 122 K HN 0.149 nan 8.250 nan 0.000 0.451 123 Y N -0.335 119.928 120.300 -0.062 0.000 2.449 123 Y HA 0.231 4.782 4.550 0.001 0.000 0.254 123 Y C 1.078 176.928 175.900 -0.084 0.000 1.140 123 Y CA 0.428 58.498 58.100 -0.050 0.000 1.272 123 Y CB 1.064 39.506 38.460 -0.029 0.000 1.114 123 Y HN 0.340 nan 8.280 nan 0.000 0.525 124 G N 1.292 110.095 108.800 0.005 0.000 2.198 124 G HA2 -0.327 3.633 3.960 0.001 0.000 0.260 124 G HA3 -0.327 3.633 3.960 0.001 0.000 0.260 124 G C 0.419 175.263 174.900 -0.093 0.000 1.025 124 G CA 0.541 45.611 45.100 -0.050 0.000 0.769 124 G HN 0.416 nan 8.290 nan 0.000 0.507 125 T N -1.831 112.630 114.554 -0.155 0.000 2.793 125 T HA 0.507 4.857 4.350 0.001 0.000 0.299 125 T C 0.756 175.247 174.700 -0.348 0.000 1.038 125 T CA 0.237 62.117 62.100 -0.367 0.000 0.948 125 T CB 1.016 69.415 68.868 -0.782 0.000 1.231 125 T HN 0.732 nan 8.240 nan 0.000 0.538 126 N N -1.007 117.419 118.700 -0.455 0.000 2.517 126 N HA 0.159 4.900 4.740 0.001 0.000 0.285 126 N C -0.147 175.334 175.510 -0.049 0.000 1.528 126 N CA -0.649 52.291 53.050 -0.185 0.000 0.892 126 N CB -0.521 37.908 38.487 -0.096 0.000 1.356 126 N HN 0.543 nan 8.380 nan 0.000 0.495 127 Y N 0.043 120.402 120.300 0.098 0.000 2.242 127 Y HA -0.070 4.480 4.550 0.001 0.000 0.291 127 Y C 2.497 178.536 175.900 0.231 0.000 1.137 127 Y CA 1.090 59.299 58.100 0.182 0.000 1.181 127 Y CB -0.767 37.777 38.460 0.140 0.000 0.989 127 Y HN 0.412 nan 8.280 nan 0.000 0.527 128 H N 0.397 119.587 119.070 0.199 0.000 2.353 128 H HA -0.102 4.454 4.556 0.001 0.000 0.300 128 H C 2.342 177.768 175.328 0.162 0.000 1.090 128 H CA 1.902 58.026 56.048 0.127 0.000 1.327 128 H CB 0.090 29.863 29.762 0.018 0.000 1.383 128 H HN 0.054 nan 8.280 nan 0.000 0.508 129 K N -0.031 120.456 120.400 0.145 0.000 2.057 129 K HA -0.131 4.190 4.320 0.001 0.000 0.206 129 K C 1.767 178.440 176.600 0.123 0.000 1.050 129 K CA 1.089 57.428 56.287 0.086 0.000 0.935 129 K CB 0.011 32.560 32.500 0.083 0.000 0.715 129 K HN 0.328 nan 8.250 nan 0.000 0.439 130 N N 0.868 119.697 118.700 0.215 0.000 2.037 130 N HA -0.217 4.523 4.740 0.001 0.000 0.196 130 N C 1.625 177.367 175.510 0.387 0.000 1.034 130 N CA 1.370 54.611 53.050 0.317 0.000 0.861 130 N CB -0.666 38.087 38.487 0.442 0.000 1.039 130 N HN 0.173 nan 8.380 nan 0.000 0.427 131 F N 1.739 121.806 119.950 0.195 0.000 2.113 131 F HA -0.128 4.399 4.527 0.000 0.000 0.297 131 F C 2.315 178.119 175.800 0.006 0.000 1.103 131 F CA 1.320 59.262 58.000 -0.096 0.000 1.248 131 F CB -0.775 37.956 39.000 -0.448 0.000 0.999 131 F HN -0.054 nan 8.300 nan 0.000 0.475 132 T N 0.468 114.934 114.554 -0.147 0.000 2.684 132 T HA -0.187 4.163 4.350 0.001 0.000 0.267 132 T C 1.753 176.350 174.700 -0.172 0.000 1.036 132 T CA 1.729 63.721 62.100 -0.180 0.000 1.148 132 T CB -0.264 68.553 68.868 -0.085 0.000 0.863 132 T HN 0.268 nan 8.240 nan 0.000 0.436 133 E N 0.245 120.413 120.200 -0.053 0.000 2.150 133 E HA -0.083 4.268 4.350 0.001 0.000 0.193 133 E C 1.859 178.465 176.600 0.010 0.000 0.985 133 E CA 0.784 57.179 56.400 -0.009 0.000 0.814 133 E CB -0.419 29.310 29.700 0.048 0.000 0.752 133 E HN 0.638 nan 8.360 nan 0.000 0.466 134 Y N 1.449 121.681 120.300 -0.113 0.000 2.145 134 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 134 Y C 2.215 177.979 175.900 -0.226 0.000 1.145 134 Y CA 1.134 59.196 58.100 -0.064 0.000 1.148 134 Y CB -0.385 38.105 38.460 0.051 0.000 0.981 134 Y HN 0.035 nan 8.280 nan 0.000 0.507 135 L N 1.048 121.862 121.223 -0.682 0.000 2.131 135 L HA -0.170 4.170 4.340 0.001 0.000 0.210 135 L C 2.147 178.703 176.870 -0.523 0.000 1.092 135 L CA 1.728 56.067 54.840 -0.835 0.000 0.759 135 L CB -0.802 40.718 42.059 -0.897 0.000 0.903 135 L HN 0.152 nan 8.230 nan 0.000 0.435 136 K N -1.490 118.720 120.400 -0.316 0.000 2.032 136 K HA -0.267 4.054 4.320 0.001 0.000 0.209 136 K C 2.154 178.665 176.600 -0.148 0.000 1.048 136 K CA 2.040 58.215 56.287 -0.186 0.000 0.927 136 K CB -0.615 31.831 32.500 -0.091 0.000 0.712 136 K HN 0.402 nan 8.250 nan 0.000 0.441 137 Y N 1.889 122.044 120.300 -0.241 0.000 2.181 137 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 137 Y C 1.866 177.614 175.900 -0.253 0.000 1.146 137 Y CA 1.218 59.198 58.100 -0.201 0.000 1.164 137 Y CB -0.176 38.193 38.460 -0.150 0.000 0.982 137 Y HN -0.066 nan 8.280 nan 0.000 0.515 138 I N 0.806 120.961 120.570 -0.693 0.000 2.226 138 I HA -0.301 3.869 4.170 0.001 0.000 0.245 138 I C 2.316 178.164 176.117 -0.448 0.000 1.100 138 I CA 1.532 62.415 61.300 -0.695 0.000 1.374 138 I CB -1.463 36.112 38.000 -0.707 0.000 1.057 138 I HN 0.428 nan 8.210 nan 0.000 0.413 139 Q N 0.275 119.848 119.800 -0.379 0.000 2.119 139 Q HA -0.209 4.131 4.340 0.001 0.000 0.201 139 Q C 2.055 177.945 176.000 -0.183 0.000 0.972 139 Q CA 1.279 56.936 55.803 -0.244 0.000 0.847 139 Q CB -0.078 28.527 28.738 -0.222 0.000 0.903 139 Q HN 0.547 nan 8.270 nan 0.000 0.433 140 E N 0.431 120.517 120.200 -0.191 0.000 2.204 140 E HA -0.133 4.217 4.350 0.001 0.000 0.194 140 E C 0.735 177.251 176.600 -0.139 0.000 0.989 140 E CA 0.964 57.288 56.400 -0.127 0.000 0.824 140 E CB 0.135 29.791 29.700 -0.074 0.000 0.756 140 E HN 0.331 nan 8.360 nan 0.000 0.477 141 N N -0.049 118.507 118.700 -0.240 0.000 2.184 141 N HA 0.005 4.745 4.740 0.001 0.000 0.206 141 N C -0.859 174.563 175.510 -0.147 0.000 1.151 141 N CA -0.000 52.925 53.050 -0.209 0.000 0.878 141 N CB 0.921 39.200 38.487 -0.346 0.000 1.014 141 N HN -0.103 nan 8.380 nan 0.000 0.512 142 D N 0.900 121.235 120.400 -0.109 0.000 2.689 142 D HA -0.162 4.478 4.640 0.001 0.000 0.237 142 D C -0.955 175.388 176.300 0.071 0.000 1.148 142 D CA 0.626 54.633 54.000 0.012 0.000 0.656 142 D CB -0.949 39.936 40.800 0.142 0.000 1.050 142 D HN 0.292 nan 8.370 nan 0.000 0.426 143 L N 0.380 121.578 121.223 -0.043 0.000 2.360 143 L HA 0.451 4.792 4.340 0.001 0.000 0.271 143 L C 1.030 178.060 176.870 0.267 0.000 1.057 143 L CA -1.164 53.712 54.840 0.059 0.000 0.803 143 L CB 1.045 43.021 42.059 -0.139 0.000 1.207 143 L HN -0.031 nan 8.230 nan 0.000 0.445 144 I N 2.661 123.557 120.570 0.543 0.000 2.371 144 I HA 0.194 4.364 4.170 0.001 0.000 0.290 144 I C -0.059 176.200 176.117 0.236 0.000 1.028 144 I CA -0.163 61.304 61.300 0.278 0.000 1.345 144 I CB 1.203 39.309 38.000 0.177 0.000 1.407 144 I HN 0.175 nan 8.210 nan 0.000 0.501 145 V N 5.627 125.648 119.914 0.178 0.000 2.376 145 V HA 0.189 4.310 4.120 0.001 0.000 0.287 145 V C -0.133 175.980 176.094 0.032 0.000 1.015 145 V CA -0.871 61.542 62.300 0.188 0.000 0.834 145 V CB 1.765 33.850 31.823 0.438 0.000 1.001 145 V HN 0.657 nan 8.190 nan 0.000 0.428 146 D N 4.066 124.421 120.400 -0.076 0.000 2.339 146 D HA 0.411 5.051 4.640 0.001 0.000 0.256 146 D C 0.715 177.013 176.300 -0.004 0.000 1.214 146 D CA 0.281 54.227 54.000 -0.090 0.000 0.877 146 D CB 1.137 41.810 40.800 -0.213 0.000 1.111 146 D HN 0.718 nan 8.370 nan 0.000 0.478 147 G N 2.800 111.583 108.800 -0.029 0.000 2.364 147 G HA2 0.505 4.466 3.960 0.001 0.000 0.267 147 G HA3 0.505 4.466 3.960 0.001 0.000 0.267 147 G C -0.648 174.227 174.900 -0.042 0.000 1.233 147 G CA -0.478 44.569 45.100 -0.088 0.000 0.885 147 G HN 0.602 nan 8.290 nan 0.000 0.490 148 A N 3.177 125.952 122.820 -0.076 0.000 2.340 148 A HA 0.612 4.932 4.320 0.001 0.000 0.297 148 A C 0.305 177.838 177.584 -0.084 0.000 1.195 148 A CA -0.642 51.391 52.037 -0.007 0.000 0.769 148 A CB 1.447 20.500 19.000 0.088 0.000 1.163 148 A HN 0.806 nan 8.150 nan 0.000 0.472 149 M N 1.844 121.433 119.600 -0.018 0.000 2.777 149 M HA 0.153 4.633 4.480 0.001 0.000 0.244 149 M C -0.054 176.277 176.300 0.052 0.000 1.457 149 M CA 0.908 56.202 55.300 -0.009 0.000 1.174 149 M CB 0.728 33.358 32.600 0.051 0.000 1.321 149 M HN 0.538 nan 8.290 nan 0.000 0.546 150 T N 2.524 117.135 114.554 0.094 0.000 2.727 150 T HA 0.210 4.560 4.350 0.001 0.000 0.295 150 T C -0.840 173.869 174.700 0.016 0.000 0.915 150 T CA -0.275 61.880 62.100 0.091 0.000 1.066 150 T CB 0.193 69.167 68.868 0.176 0.000 0.891 150 T HN 0.298 nan 8.240 nan 0.000 0.516 151 D N 4.252 124.607 120.400 -0.075 0.000 2.384 151 D HA 0.184 4.825 4.640 0.001 0.000 0.244 151 D C -1.305 174.842 176.300 -0.256 0.000 1.251 151 D CA -1.451 52.431 54.000 -0.196 0.000 0.961 151 D CB 0.344 40.927 40.800 -0.362 0.000 1.116 151 D HN 0.173 nan 8.370 nan 0.000 0.484 152 P HA -0.116 nan 4.420 nan 0.000 0.219 152 P C 0.012 177.124 177.300 -0.313 0.000 1.150 152 P CA 1.186 64.138 63.100 -0.246 0.000 0.814 152 P CB 0.235 31.818 31.700 -0.194 0.000 0.787 153 K N -4.036 116.006 120.400 -0.598 0.000 3.609 153 K HA -0.194 4.127 4.320 0.001 0.000 0.277 153 K C 1.255 177.703 176.600 -0.253 0.000 1.196 153 K CA 0.511 56.305 56.287 -0.821 0.000 1.022 153 K CB -2.324 29.911 32.500 -0.442 0.000 1.292 153 K HN 0.359 nan 8.250 nan 0.000 0.484 154 G N 1.823 110.537 108.800 -0.142 0.000 2.622 154 G HA2 -0.406 3.554 3.960 0.001 0.000 0.307 154 G HA3 -0.406 3.554 3.960 0.001 0.000 0.307 154 G C -0.399 174.504 174.900 0.006 0.000 1.226 154 G CA 0.720 45.804 45.100 -0.028 0.000 0.997 154 G HN 0.440 nan 8.290 nan 0.000 0.551 155 D N 1.011 121.434 120.400 0.039 0.000 2.339 155 D HA 0.407 5.047 4.640 0.001 0.000 0.256 155 D C 1.640 177.969 176.300 0.049 0.000 1.214 155 D CA -0.314 53.706 54.000 0.033 0.000 0.877 155 D CB 0.906 41.723 40.800 0.028 0.000 1.111 155 D HN 0.318 nan 8.370 nan 0.000 0.478 156 R N 2.093 122.613 120.500 0.033 0.000 2.316 156 R HA 0.103 4.443 4.340 0.001 0.000 0.202 156 R C 1.955 178.276 176.300 0.035 0.000 1.029 156 R CA 0.764 56.889 56.100 0.042 0.000 1.018 156 R CB -0.037 30.276 30.300 0.021 0.000 0.888 156 R HN 0.519 nan 8.270 nan 0.000 0.471 157 G N -1.177 107.637 108.800 0.023 0.000 2.880 157 G HA2 0.133 4.093 3.960 0.001 0.000 0.209 157 G HA3 0.133 4.093 3.960 0.001 0.000 0.209 157 G C 0.140 175.042 174.900 0.004 0.000 1.157 157 G CA -0.003 45.104 45.100 0.011 0.000 0.779 157 G HN 0.109 nan 8.290 nan 0.000 0.539 158 L N 0.194 121.422 121.223 0.009 0.000 2.354 158 L HA 0.695 5.035 4.340 0.001 0.000 0.269 158 L C 0.428 177.264 176.870 -0.056 0.000 1.005 158 L CA -1.334 53.495 54.840 -0.018 0.000 0.819 158 L CB 2.098 44.150 42.059 -0.011 0.000 1.311 158 L HN 0.009 nan 8.230 nan 0.000 0.423 159 A N 2.568 125.315 122.820 -0.122 0.000 2.448 159 A HA 0.326 4.647 4.320 0.001 0.000 0.239 159 A C -1.762 175.576 177.584 -0.410 0.000 1.080 159 A CA -0.791 51.095 52.037 -0.252 0.000 0.779 159 A CB -0.236 18.639 19.000 -0.208 0.000 1.026 159 A HN 0.636 nan 8.150 nan 0.000 0.499 160 P HA -0.174 nan 4.420 nan 0.000 0.216 160 P C 1.390 178.251 177.300 -0.731 0.000 1.153 160 P CA 2.247 64.620 63.100 -1.212 0.000 0.858 160 P CB -0.003 30.638 31.700 -1.766 0.000 0.789 161 S N -1.984 113.452 115.700 -0.440 0.000 2.650 161 S HA 0.278 4.749 4.470 0.001 0.000 0.219 161 S C 1.508 176.066 174.600 -0.069 0.000 0.960 161 S CA 0.416 58.559 58.200 -0.095 0.000 0.925 161 S CB -0.712 62.498 63.200 0.016 0.000 0.775 161 S HN 0.090 nan 8.310 nan 0.000 0.525 162 A N 0.277 123.032 122.820 -0.108 0.000 2.431 162 A HA 0.319 4.640 4.320 0.001 0.000 0.239 162 A C 0.859 178.427 177.584 -0.027 0.000 1.230 162 A CA -0.360 51.644 52.037 -0.055 0.000 0.928 162 A CB 0.073 19.036 19.000 -0.062 0.000 1.006 162 A HN 0.445 nan 8.150 nan 0.000 0.520 163 Q N 0.668 120.453 119.800 -0.025 0.000 2.392 163 Q HA 0.116 4.456 4.340 0.001 0.000 0.262 163 Q C 0.316 176.335 176.000 0.033 0.000 1.003 163 Q CA 0.186 56.002 55.803 0.022 0.000 0.888 163 Q CB 0.766 29.544 28.738 0.065 0.000 1.260 163 Q HN 0.420 nan 8.270 nan 0.000 0.435 164 K N 0.639 121.059 120.400 0.032 0.000 2.063 164 K HA -0.151 4.169 4.320 0.001 0.000 0.208 164 K C 0.414 177.039 176.600 0.041 0.000 1.048 164 K CA 1.185 57.490 56.287 0.030 0.000 0.928 164 K CB 0.192 32.706 32.500 0.023 0.000 0.713 164 K HN 0.496 nan 8.250 nan 0.000 0.442 165 D N -0.185 120.246 120.400 0.051 0.000 2.349 165 D HA 0.086 4.726 4.640 0.001 0.000 0.232 165 D C -1.945 174.415 176.300 0.100 0.000 1.071 165 D CA -2.559 51.479 54.000 0.063 0.000 0.832 165 D CB 1.579 42.409 40.800 0.050 0.000 1.086 165 D HN -0.101 nan 8.370 nan 0.000 0.504 166 P HA 0.007 nan 4.420 nan 0.000 0.237 166 P C 0.139 177.595 177.300 0.259 0.000 1.178 166 P CA 0.335 63.554 63.100 0.198 0.000 0.766 166 P CB 0.640 32.435 31.700 0.158 0.000 0.876 167 D N -0.425 120.076 120.400 0.169 0.000 2.349 167 D HA 0.066 4.706 4.640 0.001 0.000 0.215 167 D C 1.830 178.223 176.300 0.154 0.000 1.016 167 D CA 0.341 54.434 54.000 0.154 0.000 0.870 167 D CB -0.289 40.564 40.800 0.088 0.000 0.917 167 D HN 0.242 nan 8.370 nan 0.000 0.524 168 L N -0.605 120.711 121.223 0.156 0.000 2.478 168 L HA 0.050 4.390 4.340 0.001 0.000 0.223 168 L C 0.075 176.932 176.870 -0.022 0.000 1.140 168 L CA 0.456 55.327 54.840 0.052 0.000 0.842 168 L CB -0.035 42.044 42.059 0.034 0.000 0.953 168 L HN -0.122 nan 8.230 nan 0.000 0.452 169 F N -0.598 119.374 119.950 0.038 0.000 2.480 169 F HA 0.377 4.904 4.527 0.001 0.000 0.329 169 F C 0.174 176.108 175.800 0.223 0.000 1.091 169 F CA -1.314 56.725 58.000 0.065 0.000 0.972 169 F CB 1.314 40.267 39.000 -0.078 0.000 1.150 169 F HN -0.310 nan 8.300 nan 0.000 0.467 170 L N 4.818 126.214 121.223 0.288 0.000 2.490 170 L HA 0.380 4.720 4.340 0.001 0.000 0.274 170 L C 0.014 176.984 176.870 0.167 0.000 1.201 170 L CA 0.283 55.214 54.840 0.151 0.000 0.869 170 L CB 0.029 42.081 42.059 -0.011 0.000 1.123 170 L HN 0.863 nan 8.230 nan 0.000 0.484 171 R N 3.953 124.453 120.500 0.001 0.000 2.764 171 R HA 0.584 4.924 4.340 0.001 0.000 0.270 171 R C -1.394 174.798 176.300 -0.180 0.000 1.014 171 R CA -1.069 54.911 56.100 -0.199 0.000 0.904 171 R CB 0.817 30.771 30.300 -0.578 0.000 1.236 171 R HN 0.489 nan 8.270 nan 0.000 0.466 172 I N 2.140 122.581 120.570 -0.214 0.000 2.441 172 I HA 0.109 4.279 4.170 0.001 0.000 0.287 172 I C 1.209 177.237 176.117 -0.148 0.000 1.049 172 I CA -0.553 60.649 61.300 -0.165 0.000 1.381 172 I CB 1.701 39.615 38.000 -0.143 0.000 1.409 172 I HN 0.632 nan 8.210 nan 0.000 0.523 173 V N 1.083 120.936 119.914 -0.102 0.000 3.477 173 V HA 0.431 4.551 4.120 0.001 0.000 0.297 173 V C 0.228 176.294 176.094 -0.047 0.000 1.433 173 V CA 0.121 62.378 62.300 -0.073 0.000 1.052 173 V CB -0.080 31.715 31.823 -0.047 0.000 0.895 173 V HN 0.886 nan 8.190 nan 0.000 0.438 174 E N 0.647 120.819 120.200 -0.045 0.000 2.451 174 E HA 0.374 4.724 4.350 0.001 0.000 0.295 174 E C -1.613 174.975 176.600 -0.020 0.000 0.966 174 E CA -0.528 55.860 56.400 -0.021 0.000 0.808 174 E CB 2.038 31.739 29.700 0.001 0.000 1.242 174 E HN 0.375 nan 8.360 nan 0.000 0.412 175 K N 3.728 124.120 120.400 -0.013 0.000 2.293 175 K HA 0.456 4.776 4.320 0.001 0.000 0.267 175 K C -0.198 176.414 176.600 0.021 0.000 1.010 175 K CA -0.548 55.736 56.287 -0.004 0.000 0.875 175 K CB 1.494 33.986 32.500 -0.014 0.000 1.106 175 K HN 0.303 nan 8.250 nan 0.000 0.450 176 R N 1.260 121.793 120.500 0.055 0.000 2.700 176 R HA 0.101 4.441 4.340 0.001 0.000 0.253 176 R C 1.298 177.636 176.300 0.063 0.000 1.091 176 R CA -0.610 55.533 56.100 0.072 0.000 1.104 176 R CB 0.775 31.160 30.300 0.142 0.000 1.202 176 R HN 0.704 nan 8.270 nan 0.000 0.532 177 E N 0.759 120.990 120.200 0.052 0.000 2.299 177 E HA -0.123 4.227 4.350 0.001 0.000 0.193 177 E C 0.053 176.690 176.600 0.061 0.000 0.998 177 E CA 1.109 57.534 56.400 0.040 0.000 0.851 177 E CB 0.147 29.861 29.700 0.022 0.000 0.795 177 E HN 0.605 nan 8.360 nan 0.000 0.492 178 D N 0.394 120.861 120.400 0.112 0.000 2.398 178 D HA 0.265 4.906 4.640 0.001 0.000 0.210 178 D C 0.877 177.329 176.300 0.253 0.000 1.094 178 D CA 0.423 54.522 54.000 0.165 0.000 0.839 178 D CB 0.852 41.754 40.800 0.169 0.000 0.963 178 D HN 0.245 nan 8.370 nan 0.000 0.506 179 G N 0.315 109.235 108.800 0.200 0.000 2.323 179 G HA2 0.423 4.383 3.960 0.001 0.000 0.291 179 G HA3 0.423 4.383 3.960 0.001 0.000 0.291 179 G C -1.666 173.186 174.900 -0.080 0.000 1.278 179 G CA -0.486 44.564 45.100 -0.083 0.000 0.860 179 G HN 0.296 nan 8.290 nan 0.000 0.504 180 I N -2.553 117.795 120.570 -0.370 0.000 3.042 180 I HA 0.893 5.063 4.170 0.001 0.000 0.310 180 I C -1.076 174.921 176.117 -0.202 0.000 1.117 180 I CA -1.432 59.749 61.300 -0.199 0.000 1.003 180 I CB 2.148 40.012 38.000 -0.227 0.000 1.228 180 I HN 0.407 nan 8.210 nan 0.000 0.443 181 V N 3.684 123.548 119.914 -0.084 0.000 2.495 181 V HA 0.599 4.719 4.120 0.001 0.000 0.298 181 V C 0.010 176.028 176.094 -0.127 0.000 1.031 181 V CA -0.591 61.676 62.300 -0.056 0.000 0.871 181 V CB 1.653 33.504 31.823 0.045 0.000 0.988 181 V HN 0.663 nan 8.190 nan 0.000 0.432 182 V N 2.592 122.410 119.914 -0.161 0.000 2.864 182 V HA 0.793 4.914 4.120 0.001 0.000 0.314 182 V C -0.530 175.534 176.094 -0.049 0.000 1.073 182 V CA -0.917 61.289 62.300 -0.157 0.000 0.956 182 V CB 1.977 33.628 31.823 -0.286 0.000 1.023 182 V HN 0.900 nan 8.190 nan 0.000 0.435 183 R N 1.131 121.612 120.500 -0.032 0.000 2.628 183 R HA 0.790 5.130 4.340 0.001 0.000 0.288 183 R C -0.033 176.293 176.300 0.043 0.000 0.980 183 R CA 0.370 56.489 56.100 0.031 0.000 0.891 183 R CB 2.039 32.355 30.300 0.027 0.000 1.188 183 R HN 1.587 nan 8.270 nan 0.000 0.450 184 G N 1.097 109.951 108.800 0.090 0.000 2.332 184 G HA2 0.395 4.355 3.960 0.001 0.000 0.265 184 G HA3 0.395 4.355 3.960 0.001 0.000 0.265 184 G C -1.949 173.029 174.900 0.131 0.000 1.329 184 G CA -0.207 44.944 45.100 0.085 0.000 0.949 184 G HN 0.843 nan 8.290 nan 0.000 0.476 185 A N -0.863 122.014 122.820 0.096 0.000 2.610 185 A HA 0.849 5.170 4.320 0.001 0.000 0.291 185 A C -1.481 176.139 177.584 0.060 0.000 1.086 185 A CA -0.565 51.537 52.037 0.109 0.000 0.677 185 A CB 1.997 20.985 19.000 -0.021 0.000 1.278 185 A HN 0.707 nan 8.150 nan 0.000 0.414 186 K N 0.483 120.930 120.400 0.077 0.000 2.397 186 K HA 0.727 5.048 4.320 0.001 0.000 0.253 186 K C -0.348 176.212 176.600 -0.067 0.000 0.932 186 K CA -0.242 56.053 56.287 0.014 0.000 0.795 186 K CB 2.127 34.676 32.500 0.082 0.000 1.159 186 K HN 0.994 nan 8.250 nan 0.000 0.424 187 A N 1.490 124.211 122.820 -0.166 0.000 2.256 187 A HA 0.531 4.851 4.320 0.001 0.000 0.318 187 A C -0.044 177.372 177.584 -0.279 0.000 1.103 187 A CA -0.185 51.618 52.037 -0.391 0.000 0.860 187 A CB 0.042 18.568 19.000 -0.790 0.000 1.182 187 A HN 0.964 nan 8.150 nan 0.000 0.501 188 H N -1.076 117.974 119.070 -0.033 0.000 2.899 188 H HA -0.105 4.452 4.556 0.001 0.000 0.282 188 H C -0.654 174.679 175.328 0.008 0.000 1.198 188 H CA 0.964 56.999 56.048 -0.023 0.000 1.140 188 H CB -1.828 27.926 29.762 -0.014 0.000 1.317 188 H HN 0.646 nan 8.280 nan 0.000 0.375 189 Q N 1.645 121.488 119.800 0.072 0.000 2.402 189 Q HA 0.199 4.539 4.340 0.001 0.000 0.238 189 Q C 0.416 176.457 176.000 0.068 0.000 1.126 189 Q CA 0.159 56.012 55.803 0.084 0.000 0.904 189 Q CB 0.452 29.237 28.738 0.078 0.000 1.357 189 Q HN 0.213 nan 8.270 nan 0.000 0.491 190 T N 0.543 115.144 114.554 0.078 0.000 2.888 190 T HA 0.287 4.637 4.350 0.001 0.000 0.301 190 T C 1.232 175.960 174.700 0.047 0.000 1.001 190 T CA 0.708 62.843 62.100 0.059 0.000 1.147 190 T CB 0.688 69.593 68.868 0.060 0.000 0.931 190 T HN 0.832 nan 8.240 nan 0.000 0.541 191 G N 2.386 111.216 108.800 0.050 0.000 2.168 191 G HA2 -0.350 3.610 3.960 0.001 0.000 0.263 191 G HA3 -0.350 3.610 3.960 0.001 0.000 0.263 191 G C 1.263 176.173 174.900 0.017 0.000 0.977 191 G CA 0.792 45.918 45.100 0.044 0.000 0.659 191 G HN 0.929 nan 8.290 nan 0.000 0.533 192 S N -0.112 115.605 115.700 0.028 0.000 2.382 192 S HA 0.026 4.496 4.470 0.001 0.000 0.228 192 S C 2.215 176.817 174.600 0.004 0.000 1.027 192 S CA 1.330 59.559 58.200 0.048 0.000 0.991 192 S CB -0.280 63.022 63.200 0.170 0.000 0.823 192 S HN 0.521 nan 8.310 nan 0.000 0.469 193 I N 3.250 123.791 120.570 -0.048 0.000 2.361 193 I HA -0.152 4.018 4.170 0.001 0.000 0.251 193 I C 1.045 177.004 176.117 -0.265 0.000 1.133 193 I CA 1.087 62.250 61.300 -0.228 0.000 1.413 193 I CB -0.477 37.384 38.000 -0.233 0.000 1.073 193 I HN 0.447 nan 8.210 nan 0.000 0.424 194 N N 0.837 119.524 118.700 -0.021 0.000 2.320 194 N HA 0.055 4.795 4.740 0.001 0.000 0.237 194 N C 0.049 175.599 175.510 0.066 0.000 1.129 194 N CA -0.020 53.113 53.050 0.138 0.000 0.854 194 N CB 0.119 38.781 38.487 0.291 0.000 1.083 194 N HN 0.220 nan 8.380 nan 0.000 0.504 195 S N -0.638 115.028 115.700 -0.057 0.000 2.651 195 S HA 0.356 4.826 4.470 0.001 0.000 0.291 195 S C 0.529 175.056 174.600 -0.122 0.000 1.141 195 S CA -0.555 57.572 58.200 -0.122 0.000 1.027 195 S CB 1.212 64.269 63.200 -0.237 0.000 1.043 195 S HN 0.215 nan 8.310 nan 0.000 0.530 196 H N -0.116 119.041 119.070 0.144 0.000 2.497 196 H HA 0.384 4.940 4.556 0.001 0.000 0.282 196 H C 0.400 175.850 175.328 0.202 0.000 1.003 196 H CA 0.584 56.744 56.048 0.186 0.000 1.307 196 H CB 0.322 30.202 29.762 0.197 0.000 1.437 196 H HN 0.583 nan 8.280 nan 0.000 0.544 197 E N -0.077 120.282 120.200 0.266 0.000 2.429 197 E HA 0.275 4.626 4.350 0.001 0.000 0.276 197 E C -1.011 175.656 176.600 0.113 0.000 0.953 197 E CA -0.718 55.877 56.400 0.324 0.000 0.787 197 E CB 2.643 32.627 29.700 0.472 0.000 1.307 197 E HN 0.325 nan 8.360 nan 0.000 0.458 198 H N 0.579 119.807 119.070 0.263 0.000 2.600 198 H HA 0.481 5.037 4.556 0.001 0.000 0.357 198 H C -0.755 174.685 175.328 0.187 0.000 1.106 198 H CA -0.669 55.501 56.048 0.202 0.000 1.193 198 H CB 2.561 32.434 29.762 0.185 0.000 1.594 198 H HN 0.366 nan 8.280 nan 0.000 0.526 199 I N 3.846 124.549 120.570 0.222 0.000 2.362 199 I HA 0.229 4.399 4.170 0.001 0.000 0.289 199 I C -1.121 174.935 176.117 -0.102 0.000 0.994 199 I CA -0.782 60.588 61.300 0.116 0.000 1.158 199 I CB 0.487 38.646 38.000 0.266 0.000 1.315 199 I HN 0.322 nan 8.210 nan 0.000 0.451 200 I N 8.409 128.755 120.570 -0.373 0.000 2.437 200 I HA 0.494 4.665 4.170 0.001 0.000 0.298 200 I C -0.277 175.594 176.117 -0.409 0.000 0.984 200 I CA -0.100 60.890 61.300 -0.516 0.000 1.214 200 I CB 1.703 39.062 38.000 -1.068 0.000 1.365 200 I HN 0.553 nan 8.210 nan 0.000 0.469 201 M N 7.154 126.578 119.600 -0.294 0.000 2.550 201 M HA 0.497 4.977 4.480 0.001 0.000 0.292 201 M C -2.644 173.594 176.300 -0.104 0.000 1.221 201 M CA -1.610 53.572 55.300 -0.196 0.000 0.873 201 M CB 2.693 35.150 32.600 -0.238 0.000 1.727 201 M HN 0.240 nan 8.290 nan 0.000 0.459 202 P HA 0.077 nan 4.420 nan 0.000 0.274 202 P C -0.154 177.193 177.300 0.078 0.000 1.231 202 P CA 0.023 63.152 63.100 0.049 0.000 0.790 202 P CB 1.041 32.783 31.700 0.070 0.000 0.951 203 T N 1.000 115.634 114.554 0.133 0.000 3.065 203 T HA 0.253 4.604 4.350 0.001 0.000 0.252 203 T C 0.673 175.461 174.700 0.147 0.000 1.099 203 T CA 0.169 62.358 62.100 0.149 0.000 1.063 203 T CB -0.433 68.534 68.868 0.165 0.000 0.948 203 T HN 0.373 nan 8.240 nan 0.000 0.506 204 I N 0.128 120.773 120.570 0.124 0.000 2.984 204 I HA 0.597 4.767 4.170 0.001 0.000 0.303 204 I C -1.035 175.115 176.117 0.056 0.000 1.381 204 I CA -1.411 59.941 61.300 0.087 0.000 0.988 204 I CB 1.781 39.831 38.000 0.083 0.000 1.307 204 I HN 0.018 nan 8.210 nan 0.000 0.460 205 A N 6.215 129.061 122.820 0.042 0.000 2.520 205 A HA 0.486 4.806 4.320 0.001 0.000 0.235 205 A C -0.483 177.115 177.584 0.023 0.000 1.065 205 A CA 0.276 52.336 52.037 0.038 0.000 0.764 205 A CB 0.185 19.202 19.000 0.028 0.000 1.002 205 A HN 0.561 nan 8.150 nan 0.000 0.502 206 M N 1.882 121.516 119.600 0.058 0.000 2.393 206 M HA 0.358 4.838 4.480 0.001 0.000 0.316 206 M C 0.571 176.922 176.300 0.085 0.000 1.087 206 M CA -0.361 54.971 55.300 0.053 0.000 0.937 206 M CB 1.439 34.102 32.600 0.105 0.000 1.668 206 M HN 0.965 nan 8.290 nan 0.000 0.438 207 T N -2.078 112.462 114.554 -0.023 0.000 2.867 207 T HA 0.359 4.709 4.350 0.001 0.000 0.286 207 T C 0.971 175.429 174.700 -0.403 0.000 1.022 207 T CA -0.405 61.630 62.100 -0.108 0.000 0.933 207 T CB 1.262 70.060 68.868 -0.116 0.000 1.280 207 T HN 0.738 nan 8.240 nan 0.000 0.566 208 E N -0.098 119.678 120.200 -0.708 0.000 2.106 208 E HA -0.056 4.294 4.350 0.001 0.000 0.192 208 E C 2.279 178.623 176.600 -0.427 0.000 0.984 208 E CA 0.904 56.677 56.400 -1.045 0.000 0.806 208 E CB -0.523 28.705 29.700 -0.788 0.000 0.750 208 E HN 0.750 nan 8.360 nan 0.000 0.458 209 A N 0.766 123.437 122.820 -0.249 0.000 2.121 209 A HA -0.125 4.195 4.320 0.001 0.000 0.218 209 A C 1.233 178.788 177.584 -0.049 0.000 1.154 209 A CA 1.204 53.169 52.037 -0.121 0.000 0.679 209 A CB 0.028 18.973 19.000 -0.092 0.000 0.795 209 A HN 0.174 nan 8.150 nan 0.000 0.458 210 D N -0.417 119.948 120.400 -0.059 0.000 2.342 210 D HA 0.013 4.654 4.640 0.001 0.000 0.221 210 D C 1.567 177.960 176.300 0.156 0.000 1.101 210 D CA 0.466 54.516 54.000 0.083 0.000 0.837 210 D CB 0.119 40.894 40.800 -0.042 0.000 0.938 210 D HN 0.786 nan 8.370 nan 0.000 0.508 211 K N 0.544 120.966 120.400 0.035 0.000 2.280 211 K HA -0.122 4.199 4.320 0.001 0.000 0.202 211 K C 0.707 177.332 176.600 0.041 0.000 1.047 211 K CA 1.038 57.373 56.287 0.081 0.000 0.942 211 K CB 0.139 32.687 32.500 0.079 0.000 0.739 211 K HN -0.198 nan 8.250 nan 0.000 0.457 212 D N 0.214 120.579 120.400 -0.060 0.000 2.347 212 D HA -0.076 4.564 4.640 0.001 0.000 0.215 212 D C 0.693 176.817 176.300 -0.293 0.000 0.976 212 D CA 0.794 54.667 54.000 -0.211 0.000 0.884 212 D CB -0.023 40.571 40.800 -0.343 0.000 0.915 212 D HN 0.405 nan 8.370 nan 0.000 0.526 213 Y N 0.348 120.639 120.300 -0.014 0.000 2.466 213 Y HA 0.310 4.860 4.550 0.001 0.000 0.272 213 Y C 1.206 177.110 175.900 0.007 0.000 1.169 213 Y CA -0.233 57.864 58.100 -0.006 0.000 1.285 213 Y CB 0.246 38.680 38.460 -0.043 0.000 1.078 213 Y HN -0.172 nan 8.280 nan 0.000 0.523 214 A N 1.235 124.126 122.820 0.119 0.000 3.015 214 A HA 0.512 4.832 4.320 0.001 0.000 0.293 214 A C -0.638 176.958 177.584 0.021 0.000 1.572 214 A CA -0.137 51.951 52.037 0.086 0.000 1.274 214 A CB -0.482 18.588 19.000 0.117 0.000 1.156 214 A HN 0.083 nan 8.150 nan 0.000 0.562 215 V N 1.537 121.462 119.914 0.018 0.000 2.760 215 V HA 0.823 4.943 4.120 0.001 0.000 0.309 215 V C -0.622 175.465 176.094 -0.012 0.000 1.077 215 V CA -0.121 62.181 62.300 0.003 0.000 0.910 215 V CB 2.354 34.197 31.823 0.034 0.000 1.008 215 V HN 0.741 nan 8.190 nan 0.000 0.424 216 S N 5.802 121.488 115.700 -0.023 0.000 2.546 216 S HA 0.954 5.424 4.470 0.001 0.000 0.272 216 S C -1.253 173.302 174.600 -0.075 0.000 1.140 216 S CA -0.357 57.784 58.200 -0.099 0.000 0.920 216 S CB 1.332 64.514 63.200 -0.031 0.000 1.083 216 S HN 1.363 nan 8.310 nan 0.000 0.476 217 F N 0.900 120.721 119.950 -0.215 0.000 2.858 217 F HA 0.881 5.408 4.527 0.001 0.000 0.319 217 F C -1.048 174.568 175.800 -0.308 0.000 1.166 217 F CA -1.046 56.610 58.000 -0.573 0.000 0.899 217 F CB 0.636 39.361 39.000 -0.459 0.000 1.332 217 F HN 0.716 nan 8.300 nan 0.000 0.461 218 A N 0.331 123.028 122.820 -0.205 0.000 2.413 218 A HA 0.942 5.262 4.320 0.001 0.000 0.307 218 A C -0.901 176.759 177.584 0.126 0.000 1.087 218 A CA -0.293 51.739 52.037 -0.010 0.000 0.750 218 A CB 1.250 20.053 19.000 -0.328 0.000 1.296 218 A HN 2.136 nan 8.150 nan 0.000 0.423 219 C N -0.525 118.940 119.300 0.275 0.000 3.239 219 C HA 0.826 5.287 4.460 0.001 0.000 0.329 219 C C -3.303 171.890 174.990 0.339 0.000 1.252 219 C CA -1.835 57.352 59.018 0.281 0.000 1.323 219 C CB 1.066 28.998 27.740 0.321 0.000 1.663 219 C HN 0.609 nan 8.230 nan 0.000 0.487 220 P HA 0.210 nan 4.420 nan 0.000 0.269 220 P C 0.699 178.179 177.300 0.300 0.000 1.215 220 P CA 0.304 63.585 63.100 0.302 0.000 0.780 220 P CB 0.653 32.492 31.700 0.232 0.000 0.898 221 S N 0.207 116.102 115.700 0.326 0.000 2.481 221 S HA -0.091 4.379 4.470 0.001 0.000 0.231 221 S C 0.603 175.289 174.600 0.145 0.000 0.996 221 S CA 1.163 59.550 58.200 0.311 0.000 0.942 221 S CB -0.663 62.716 63.200 0.298 0.000 0.768 221 S HN 0.631 nan 8.310 nan 0.000 0.520 222 D N 0.923 121.410 120.400 0.146 0.000 2.643 222 D HA 0.415 5.055 4.640 0.001 0.000 0.244 222 D C 0.123 176.481 176.300 0.097 0.000 1.257 222 D CA -0.338 53.726 54.000 0.107 0.000 0.831 222 D CB -0.322 40.554 40.800 0.126 0.000 1.043 222 D HN 0.170 nan 8.370 nan 0.000 0.488 223 A N 0.425 123.299 122.820 0.090 0.000 2.445 223 A HA 0.189 4.510 4.320 0.001 0.000 0.242 223 A C 0.357 177.984 177.584 0.072 0.000 1.075 223 A CA -0.331 51.759 52.037 0.089 0.000 0.777 223 A CB 0.245 19.305 19.000 0.100 0.000 1.013 223 A HN 0.156 nan 8.150 nan 0.000 0.493 224 D N 0.996 121.448 120.400 0.086 0.000 2.451 224 D HA 0.334 4.974 4.640 0.001 0.000 0.254 224 D C 1.327 177.678 176.300 0.086 0.000 1.204 224 D CA 1.991 56.041 54.000 0.083 0.000 0.896 224 D CB 0.185 41.034 40.800 0.081 0.000 1.136 224 D HN 1.133 nan 8.370 nan 0.000 0.499 225 G N 2.910 111.768 108.800 0.097 0.000 2.195 225 G HA2 -0.239 3.721 3.960 0.001 0.000 0.224 225 G HA3 -0.239 3.721 3.960 0.001 0.000 0.224 225 G C 0.063 175.018 174.900 0.092 0.000 0.990 225 G CA 0.162 45.332 45.100 0.117 0.000 0.639 225 G HN 0.553 nan 8.290 nan 0.000 0.514 226 L N 1.978 123.208 121.223 0.013 0.000 2.282 226 L HA 0.859 5.199 4.340 0.001 0.000 0.288 226 L C -0.128 176.721 176.870 -0.035 0.000 1.033 226 L CA -1.257 53.462 54.840 -0.201 0.000 0.807 226 L CB 0.607 42.475 42.059 -0.317 0.000 1.209 226 L HN 0.473 nan 8.230 nan 0.000 0.423 227 F N 2.986 122.825 119.950 -0.185 0.000 2.685 227 F HA 0.816 5.343 4.527 0.001 0.000 0.315 227 F C -1.220 174.521 175.800 -0.099 0.000 1.126 227 F CA -1.289 56.666 58.000 -0.074 0.000 0.950 227 F CB 1.535 40.610 39.000 0.125 0.000 1.360 227 F HN 0.317 nan 8.300 nan 0.000 0.469 228 M N 2.186 121.893 119.600 0.180 0.000 2.395 228 M HA 0.591 5.071 4.480 0.001 0.000 0.307 228 M C -1.498 174.942 176.300 0.234 0.000 1.091 228 M CA -0.314 55.018 55.300 0.054 0.000 0.919 228 M CB 2.585 35.151 32.600 -0.056 0.000 1.662 228 M HN 0.555 nan 8.290 nan 0.000 0.440 229 I N 2.885 123.535 120.570 0.134 0.000 2.382 229 I HA 0.279 4.449 4.170 0.001 0.000 0.286 229 I C -0.895 175.269 176.117 0.080 0.000 1.002 229 I CA -0.883 60.509 61.300 0.152 0.000 1.135 229 I CB 1.033 39.101 38.000 0.114 0.000 1.288 229 I HN 0.595 nan 8.210 nan 0.000 0.448 230 Y N 6.044 126.316 120.300 -0.047 0.000 2.578 230 Y HA 0.374 4.925 4.550 0.001 0.000 0.339 230 Y C 0.705 176.544 175.900 -0.101 0.000 1.231 230 Y CA -0.105 57.945 58.100 -0.083 0.000 1.461 230 Y CB 0.802 39.196 38.460 -0.109 0.000 1.323 230 Y HN 0.575 nan 8.280 nan 0.000 0.590 231 G N 6.307 114.690 108.800 -0.696 0.000 2.371 231 G HA2 0.421 4.382 3.960 0.001 0.000 0.326 231 G HA3 0.421 4.382 3.960 0.001 0.000 0.326 231 G C -0.896 173.420 174.900 -0.974 0.000 1.127 231 G CA -1.078 43.657 45.100 -0.608 0.000 0.885 231 G HN 0.766 nan 8.290 nan 0.000 0.477 232 R N 0.641 120.868 120.500 -0.455 0.000 2.679 232 R HA 0.277 4.618 4.340 0.001 0.000 0.269 232 R C -0.184 176.037 176.300 -0.132 0.000 1.076 232 R CA 0.060 56.038 56.100 -0.204 0.000 1.160 232 R CB 0.638 30.930 30.300 -0.013 0.000 1.054 232 R HN 0.543 nan 8.270 nan 0.000 0.507 233 Q N 0.070 119.879 119.800 0.016 0.000 2.359 233 Q HA 0.161 4.501 4.340 0.001 0.000 0.274 233 Q C -0.979 175.066 176.000 0.075 0.000 1.074 233 Q CA -0.600 55.225 55.803 0.036 0.000 0.810 233 Q CB 2.594 31.368 28.738 0.060 0.000 1.342 233 Q HN 0.539 nan 8.270 nan 0.000 0.427 234 S N 0.245 115.977 115.700 0.052 0.000 2.702 234 S HA -0.099 4.372 4.470 0.001 0.000 0.314 234 S C 0.585 175.224 174.600 0.066 0.000 1.244 234 S CA 0.521 58.753 58.200 0.053 0.000 1.058 234 S CB -0.375 62.845 63.200 0.034 0.000 0.783 234 S HN 0.882 nan 8.310 nan 0.000 0.503 235 C N 3.526 122.870 119.300 0.073 0.000 4.392 235 C HA -0.180 4.280 4.460 0.001 0.000 0.280 235 C C 1.353 176.404 174.990 0.102 0.000 1.381 235 C CA 0.715 59.777 59.018 0.074 0.000 1.871 235 C CB -2.960 24.810 27.740 0.050 0.000 1.323 235 C HN 1.067 nan 8.230 nan 0.000 0.772 236 D N 1.618 122.103 120.400 0.142 0.000 2.123 236 D HA -0.153 4.487 4.640 0.001 0.000 0.196 236 D C 1.524 177.930 176.300 0.176 0.000 0.992 236 D CA 2.385 56.501 54.000 0.194 0.000 0.833 236 D CB -0.992 39.987 40.800 0.299 0.000 0.954 236 D HN 0.689 nan 8.370 nan 0.000 0.455 237 T N -2.677 111.974 114.554 0.161 0.000 3.160 237 T HA 0.113 4.463 4.350 0.001 0.000 0.257 237 T C 1.674 176.418 174.700 0.073 0.000 1.147 237 T CA -0.150 62.021 62.100 0.118 0.000 1.064 237 T CB -0.176 68.743 68.868 0.086 0.000 0.949 237 T HN 0.121 nan 8.240 nan 0.000 0.526 238 R N 1.552 122.095 120.500 0.072 0.000 2.159 238 R HA -0.022 4.319 4.340 0.001 0.000 0.237 238 R C 2.146 178.473 176.300 0.045 0.000 1.131 238 R CA 1.192 57.322 56.100 0.050 0.000 0.982 238 R CB -0.263 30.065 30.300 0.047 0.000 0.868 238 R HN 0.488 nan 8.270 nan 0.000 0.453 239 K N -0.057 120.380 120.400 0.062 0.000 2.442 239 K HA -0.007 4.313 4.320 0.001 0.000 0.198 239 K C 1.523 178.137 176.600 0.023 0.000 1.042 239 K CA 0.709 57.026 56.287 0.051 0.000 0.958 239 K CB 0.123 32.672 32.500 0.081 0.000 0.766 239 K HN 0.078 nan 8.250 nan 0.000 0.474 240 M N 0.879 120.489 119.600 0.017 0.000 2.561 240 M HA 0.089 4.569 4.480 0.001 0.000 0.238 240 M C -0.112 176.174 176.300 -0.023 0.000 1.131 240 M CA 0.600 55.888 55.300 -0.020 0.000 1.046 240 M CB -0.337 32.246 32.600 -0.027 0.000 1.532 240 M HN 0.049 nan 8.290 nan 0.000 0.497 241 E N 1.768 121.964 120.200 -0.005 0.000 2.354 241 E HA 0.090 4.440 4.350 0.001 0.000 0.269 241 E C 0.007 176.603 176.600 -0.008 0.000 1.036 241 E CA -0.166 56.232 56.400 -0.003 0.000 0.876 241 E CB 0.800 30.505 29.700 0.010 0.000 1.009 241 E HN 0.188 nan 8.360 nan 0.000 0.416 242 E N 1.351 121.547 120.200 -0.008 0.000 2.344 242 E HA 0.167 4.518 4.350 0.001 0.000 0.270 242 E C 0.649 177.248 176.600 -0.002 0.000 1.021 242 E CA 0.592 56.986 56.400 -0.010 0.000 0.887 242 E CB 0.419 30.114 29.700 -0.010 0.000 0.997 242 E HN 0.636 nan 8.360 nan 0.000 0.429 243 G N 2.629 111.426 108.800 -0.005 0.000 2.162 243 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 243 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 243 G C 0.413 175.313 174.900 0.001 0.000 0.976 243 G CA 0.053 45.152 45.100 -0.001 0.000 0.655 243 G HN 1.037 nan 8.290 nan 0.000 0.533 244 A N -0.281 122.539 122.820 0.000 0.000 2.566 244 A HA 0.481 4.801 4.320 0.001 0.000 0.245 244 A C 0.953 178.537 177.584 -0.000 0.000 1.056 244 A CA 1.797 53.836 52.037 0.005 0.000 0.757 244 A CB 0.270 19.275 19.000 0.008 0.000 0.979 244 A HN 0.797 nan 8.150 nan 0.000 0.508 245 D N 1.356 121.756 120.400 -0.000 0.000 2.430 245 D HA 0.005 4.645 4.640 0.001 0.000 0.101 245 D C 1.239 177.535 176.300 -0.006 0.000 1.480 245 D CA 0.461 54.457 54.000 -0.007 0.000 1.375 245 D CB -0.615 40.178 40.800 -0.011 0.000 2.356 245 D HN 0.291 nan 8.370 nan 0.000 0.215 246 I N 1.407 121.967 120.570 -0.017 0.000 2.286 246 I HA -0.136 4.034 4.170 0.001 0.000 0.248 246 I C 0.928 177.032 176.117 -0.022 0.000 1.115 246 I CA 1.301 62.581 61.300 -0.032 0.000 1.392 246 I CB -0.108 37.844 38.000 -0.079 0.000 1.065 246 I HN 0.113 nan 8.210 nan 0.000 0.418 247 D N 0.536 120.928 120.400 -0.013 0.000 2.378 247 D HA -0.011 4.629 4.640 0.001 0.000 0.227 247 D C 2.089 178.396 176.300 0.011 0.000 1.012 247 D CA 0.729 54.728 54.000 -0.003 0.000 0.905 247 D CB 0.046 40.852 40.800 0.010 0.000 0.895 247 D HN 0.353 nan 8.370 nan 0.000 0.532 248 L N -0.912 120.322 121.223 0.018 0.000 2.341 248 L HA 0.145 4.485 4.340 0.001 0.000 0.214 248 L C 2.106 178.999 176.870 0.039 0.000 1.115 248 L CA 0.647 55.505 54.840 0.029 0.000 0.820 248 L CB -0.229 41.848 42.059 0.031 0.000 0.944 248 L HN 0.151 nan 8.230 nan 0.000 0.452 249 G N 0.393 109.225 108.800 0.054 0.000 3.078 249 G HA2 -0.364 3.597 3.960 0.001 0.000 0.227 249 G HA3 -0.364 3.597 3.960 0.001 0.000 0.227 249 G C 0.463 175.491 174.900 0.214 0.000 1.306 249 G CA 0.465 45.630 45.100 0.108 0.000 0.841 249 G HN 0.363 nan 8.290 nan 0.000 0.530 250 N N 0.469 119.266 118.700 0.161 0.000 2.746 250 N HA 0.365 5.106 4.740 0.001 0.000 0.250 250 N C 0.824 176.375 175.510 0.068 0.000 1.146 250 N CA 0.165 53.320 53.050 0.176 0.000 0.828 250 N CB 1.211 39.847 38.487 0.248 0.000 1.158 250 N HN 0.545 nan 8.380 nan 0.000 0.519 251 K N 1.682 122.083 120.400 0.003 0.000 2.103 251 K HA -0.021 4.299 4.320 0.001 0.000 0.204 251 K C 1.014 177.539 176.600 -0.126 0.000 1.052 251 K CA 1.304 57.565 56.287 -0.044 0.000 0.945 251 K CB 0.378 32.846 32.500 -0.054 0.000 0.722 251 K HN 0.526 nan 8.250 nan 0.000 0.443 252 Q N -0.802 118.813 119.800 -0.308 0.000 2.212 252 Q HA 0.028 4.369 4.340 0.001 0.000 0.199 252 Q C -0.183 175.476 176.000 -0.567 0.000 0.950 252 Q CA 0.566 55.997 55.803 -0.621 0.000 0.863 252 Q CB 0.306 28.291 28.738 -1.254 0.000 0.944 252 Q HN 0.103 nan 8.270 nan 0.000 0.465 253 F N -0.627 119.380 119.950 0.095 0.000 2.577 253 F HA 0.727 5.254 4.527 0.001 0.000 0.318 253 F C 0.487 176.354 175.800 0.113 0.000 1.065 253 F CA -1.007 57.058 58.000 0.108 0.000 0.929 253 F CB 2.089 41.157 39.000 0.113 0.000 1.237 253 F HN -0.092 nan 8.300 nan 0.000 0.468 254 G N -0.738 108.257 108.800 0.325 0.000 2.550 254 G HA2 0.587 4.547 3.960 0.001 0.000 0.293 254 G HA3 0.587 4.547 3.960 0.001 0.000 0.293 254 G C -1.728 173.287 174.900 0.191 0.000 1.402 254 G CA -0.441 44.791 45.100 0.220 0.000 0.784 254 G HN 0.924 nan 8.290 nan 0.000 0.482 255 G N -0.976 107.912 108.800 0.146 0.000 2.638 255 G HA2 0.616 4.576 3.960 0.001 0.000 0.302 255 G HA3 0.616 4.576 3.960 0.001 0.000 0.302 255 G C -1.318 173.647 174.900 0.108 0.000 1.365 255 G CA -0.387 44.785 45.100 0.119 0.000 0.987 255 G HN 0.533 nan 8.290 nan 0.000 0.495 256 Q N 0.051 119.915 119.800 0.107 0.000 2.423 256 Q HA 0.579 4.919 4.340 0.001 0.000 0.278 256 Q C -0.995 175.025 176.000 0.033 0.000 1.097 256 Q CA -0.671 55.182 55.803 0.084 0.000 0.809 256 Q CB 2.700 31.551 28.738 0.188 0.000 1.391 256 Q HN 0.557 nan 8.270 nan 0.000 0.428 257 E N 0.218 120.389 120.200 -0.049 0.000 2.202 257 E HA 0.849 5.199 4.350 0.001 0.000 0.272 257 E C -1.395 175.136 176.600 -0.114 0.000 0.951 257 E CA -0.613 55.755 56.400 -0.054 0.000 0.813 257 E CB 1.973 31.649 29.700 -0.039 0.000 1.151 257 E HN 0.558 nan 8.360 nan 0.000 0.398 258 A N 1.650 124.432 122.820 -0.064 0.000 2.539 258 A HA 0.617 4.937 4.320 0.001 0.000 0.296 258 A C -1.646 175.885 177.584 -0.089 0.000 1.073 258 A CA -0.781 51.212 52.037 -0.074 0.000 0.700 258 A CB 0.939 19.923 19.000 -0.026 0.000 1.296 258 A HN 0.517 nan 8.150 nan 0.000 0.405 259 L N 1.869 123.028 121.223 -0.106 0.000 2.319 259 L HA 0.570 4.910 4.340 0.001 0.000 0.280 259 L C -0.737 176.041 176.870 -0.153 0.000 1.099 259 L CA 0.068 54.826 54.840 -0.136 0.000 0.828 259 L CB 1.084 43.062 42.059 -0.136 0.000 1.150 259 L HN 0.395 nan 8.230 nan 0.000 0.442 260 V N 6.564 126.381 119.914 -0.162 0.000 2.333 260 V HA 0.323 4.444 4.120 0.001 0.000 0.274 260 V C -0.079 175.809 176.094 -0.344 0.000 1.028 260 V CA -0.604 61.531 62.300 -0.275 0.000 0.851 260 V CB 1.242 32.944 31.823 -0.203 0.000 1.000 260 V HN 0.530 nan 8.190 nan 0.000 0.456 261 V N 5.927 125.459 119.914 -0.637 0.000 2.394 261 V HA 0.443 4.563 4.120 0.001 0.000 0.282 261 V C -0.421 175.305 176.094 -0.613 0.000 1.031 261 V CA -0.387 61.543 62.300 -0.617 0.000 0.881 261 V CB 1.270 32.425 31.823 -1.112 0.000 0.982 261 V HN 0.665 nan 8.190 nan 0.000 0.451 262 F N 2.691 122.501 119.950 -0.234 0.000 2.303 262 F HA 0.327 4.855 4.527 0.001 0.000 0.368 262 F C 0.549 176.307 175.800 -0.071 0.000 1.105 262 F CA -0.975 56.950 58.000 -0.124 0.000 1.153 262 F CB 0.741 39.713 39.000 -0.046 0.000 1.362 262 F HN 0.463 nan 8.300 nan 0.000 0.511 263 D N 4.573 125.017 120.400 0.074 0.000 2.619 263 D HA 0.064 4.704 4.640 0.001 0.000 0.224 263 D C -0.159 176.206 176.300 0.108 0.000 1.133 263 D CA 0.096 54.166 54.000 0.116 0.000 1.017 263 D CB -0.541 40.380 40.800 0.200 0.000 1.077 263 D HN 0.416 nan 8.370 nan 0.000 0.503 264 N N 1.808 120.567 118.700 0.098 0.000 2.621 264 N HA -0.136 4.604 4.740 0.001 0.000 0.269 264 N C -0.991 174.570 175.510 0.085 0.000 1.154 264 N CA 0.351 53.446 53.050 0.074 0.000 0.696 264 N CB -1.107 37.416 38.487 0.060 0.000 0.878 264 N HN 0.147 nan 8.380 nan 0.000 0.550 265 V N 1.820 121.788 119.914 0.090 0.000 2.439 265 V HA 0.390 4.510 4.120 0.001 0.000 0.282 265 V C 0.558 176.659 176.094 0.010 0.000 1.039 265 V CA -0.760 61.592 62.300 0.086 0.000 0.913 265 V CB 1.162 33.080 31.823 0.158 0.000 0.983 265 V HN 0.345 nan 8.190 nan 0.000 0.460 266 F N 6.460 126.366 119.950 -0.073 0.000 2.424 266 F HA 0.568 5.095 4.527 0.001 0.000 0.356 266 F C -0.211 175.502 175.800 -0.144 0.000 1.110 266 F CA -0.706 57.229 58.000 -0.107 0.000 1.161 266 F CB 0.549 39.511 39.000 -0.064 0.000 1.115 266 F HN 0.248 nan 8.300 nan 0.000 0.507 267 I N 8.695 128.626 120.570 -1.064 0.000 2.330 267 I HA 0.305 4.475 4.170 0.001 0.000 0.289 267 I C -2.309 173.102 176.117 -1.177 0.000 1.001 267 I CA -2.955 57.782 61.300 -0.939 0.000 1.193 267 I CB 0.953 38.456 38.000 -0.828 0.000 1.345 267 I HN 0.397 nan 8.210 nan 0.000 0.461 268 P HA 0.170 nan 4.420 nan 0.000 0.272 268 P C 0.381 177.524 177.300 -0.262 0.000 1.223 268 P CA -0.242 62.624 63.100 -0.389 0.000 0.784 268 P CB 1.009 32.672 31.700 -0.061 0.000 0.923 269 N N 1.634 120.256 118.700 -0.129 0.000 2.132 269 N HA -0.194 4.547 4.740 0.001 0.000 0.191 269 N C 0.968 176.447 175.510 -0.053 0.000 1.015 269 N CA 1.723 54.727 53.050 -0.076 0.000 0.864 269 N CB -0.704 37.775 38.487 -0.015 0.000 1.006 269 N HN 0.597 nan 8.380 nan 0.000 0.430 270 D N -0.621 119.755 120.400 -0.040 0.000 2.349 270 D HA -0.031 4.609 4.640 0.001 0.000 0.224 270 D C 0.948 177.237 176.300 -0.018 0.000 1.029 270 D CA 0.315 54.320 54.000 0.008 0.000 0.879 270 D CB 0.017 40.834 40.800 0.028 0.000 0.906 270 D HN 0.003 nan 8.370 nan 0.000 0.528 271 R N 0.110 120.517 120.500 -0.156 0.000 2.472 271 R HA 0.350 4.690 4.340 0.001 0.000 0.279 271 R C 0.206 176.067 176.300 -0.731 0.000 0.953 271 R CA -0.331 55.560 56.100 -0.348 0.000 1.088 271 R CB 0.604 30.740 30.300 -0.273 0.000 1.197 271 R HN 0.287 nan 8.270 nan 0.000 0.536 272 I N 1.205 121.505 120.570 -0.450 0.000 2.365 272 I HA 0.142 4.313 4.170 0.001 0.000 0.291 272 I C 0.369 176.318 176.117 -0.280 0.000 1.004 272 I CA -0.211 60.852 61.300 -0.396 0.000 1.311 272 I CB 0.720 38.642 38.000 -0.130 0.000 1.401 272 I HN -0.111 nan 8.210 nan 0.000 0.491 273 F N 5.788 125.692 119.950 -0.077 0.000 2.746 273 F HA 0.382 4.909 4.527 0.001 0.000 0.313 273 F C -0.056 175.331 175.800 -0.689 0.000 1.095 273 F CA -0.385 57.496 58.000 -0.198 0.000 1.224 273 F CB 0.213 39.176 39.000 -0.061 0.000 1.060 273 F HN 0.229 nan 8.300 nan 0.000 0.584 274 L N -0.263 120.607 121.223 -0.588 0.000 2.611 274 L HA 0.557 4.897 4.340 0.001 0.000 0.260 274 L C -1.815 174.826 176.870 -0.381 0.000 0.924 274 L CA -0.643 53.815 54.840 -0.636 0.000 0.901 274 L CB 1.840 43.741 42.059 -0.263 0.000 1.369 274 L HN -0.035 nan 8.230 nan 0.000 0.415 275 C N 5.154 124.274 119.300 -0.300 0.000 3.233 275 C HA 0.509 4.969 4.460 0.001 0.000 0.299 275 C C 0.377 175.333 174.990 -0.058 0.000 1.060 275 C CA 0.047 59.002 59.018 -0.106 0.000 1.382 275 C CB -0.393 27.333 27.740 -0.023 0.000 1.828 275 C HN 0.988 nan 8.230 nan 0.000 0.530 276 Q N 0.983 120.760 119.800 -0.039 0.000 2.424 276 Q HA -0.211 4.129 4.340 0.001 0.000 0.234 276 Q C -0.319 175.693 176.000 0.020 0.000 0.748 276 Q CA 1.382 57.196 55.803 0.018 0.000 1.286 276 Q CB -0.916 27.832 28.738 0.017 0.000 1.494 276 Q HN 0.870 nan 8.270 nan 0.000 0.683 277 E N 0.766 120.909 120.200 -0.095 0.000 1.856 277 E HA 0.071 4.422 4.350 0.001 0.000 0.263 277 E C 0.550 177.127 176.600 -0.038 0.000 1.137 277 E CA -0.103 56.175 56.400 -0.204 0.000 1.007 277 E CB -0.364 29.112 29.700 -0.374 0.000 1.117 277 E HN 0.422 nan 8.360 nan 0.000 0.438 278 Y N 0.537 120.876 120.300 0.066 0.000 2.315 278 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 278 Y C 1.292 177.236 175.900 0.073 0.000 1.154 278 Y CA 1.079 59.217 58.100 0.063 0.000 1.229 278 Y CB -0.386 38.100 38.460 0.043 0.000 0.980 278 Y HN 0.258 nan 8.280 nan 0.000 0.540 279 D N -0.754 119.444 120.400 -0.337 0.000 2.378 279 D HA -0.144 4.496 4.640 0.001 0.000 0.227 279 D C 0.663 176.793 176.300 -0.283 0.000 1.012 279 D CA 0.376 54.221 54.000 -0.258 0.000 0.905 279 D CB -0.764 39.799 40.800 -0.395 0.000 0.895 279 D HN 0.519 nan 8.370 nan 0.000 0.532 280 F N 0.078 120.023 119.950 -0.009 0.000 2.706 280 F HA 0.455 4.982 4.527 0.000 0.000 0.313 280 F C 2.264 178.079 175.800 0.025 0.000 1.096 280 F CA -0.387 57.627 58.000 0.023 0.000 1.219 280 F CB 0.580 39.603 39.000 0.039 0.000 1.051 280 F HN -0.008 nan 8.300 nan 0.000 0.568 281 A N 0.221 123.131 122.820 0.150 0.000 1.897 281 A HA 0.011 4.331 4.320 0.001 0.000 0.215 281 A C 2.507 180.147 177.584 0.095 0.000 1.181 281 A CA 1.718 53.824 52.037 0.114 0.000 0.620 281 A CB -1.300 17.761 19.000 0.102 0.000 0.821 281 A HN 0.368 nan 8.150 nan 0.000 0.443 282 G N -0.717 108.125 108.800 0.071 0.000 2.448 282 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 282 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 282 G C 1.572 176.511 174.900 0.064 0.000 1.127 282 G CA 1.119 46.253 45.100 0.056 0.000 0.766 282 G HN 0.507 nan 8.290 nan 0.000 0.552 283 M N -0.440 119.207 119.600 0.077 0.000 2.099 283 M HA 0.121 4.601 4.480 0.001 0.000 0.262 283 M C 2.508 178.884 176.300 0.127 0.000 1.067 283 M CA 1.361 56.725 55.300 0.106 0.000 1.124 283 M CB -0.111 32.592 32.600 0.171 0.000 1.353 283 M HN 0.266 nan 8.290 nan 0.000 0.410 284 M N -0.305 119.376 119.600 0.135 0.000 2.117 284 M HA -0.205 4.276 4.480 0.001 0.000 0.262 284 M C 1.843 178.231 176.300 0.146 0.000 1.065 284 M CA 1.469 56.842 55.300 0.122 0.000 1.114 284 M CB -0.088 32.560 32.600 0.079 0.000 1.361 284 M HN 0.225 nan 8.290 nan 0.000 0.408 285 V N 0.231 120.223 119.914 0.131 0.000 2.261 285 V HA -0.298 3.823 4.120 0.001 0.000 0.246 285 V C 2.159 178.343 176.094 0.150 0.000 1.047 285 V CA 2.354 64.747 62.300 0.156 0.000 1.015 285 V CB -0.879 31.015 31.823 0.118 0.000 0.642 285 V HN 0.579 nan 8.190 nan 0.000 0.446 286 E N 0.221 120.480 120.200 0.099 0.000 2.085 286 E HA -0.270 4.080 4.350 0.001 0.000 0.194 286 E C 2.403 179.027 176.600 0.040 0.000 0.994 286 E CA 1.670 58.105 56.400 0.058 0.000 0.801 286 E CB -0.068 29.657 29.700 0.041 0.000 0.743 286 E HN 0.541 nan 8.360 nan 0.000 0.453 287 R N -0.771 119.773 120.500 0.073 0.000 2.093 287 R HA -0.049 4.291 4.340 0.001 0.000 0.224 287 R C 2.350 178.716 176.300 0.110 0.000 1.101 287 R CA 1.053 57.165 56.100 0.020 0.000 0.979 287 R CB -0.387 29.962 30.300 0.081 0.000 0.877 287 R HN 0.231 nan 8.270 nan 0.000 0.441 288 F N 1.838 121.843 119.950 0.091 0.000 2.113 288 F HA -0.073 4.455 4.527 0.000 0.000 0.297 288 F C 2.255 178.127 175.800 0.120 0.000 1.103 288 F CA 1.240 59.325 58.000 0.141 0.000 1.248 288 F CB -0.426 38.626 39.000 0.087 0.000 0.999 288 F HN -0.041 nan 8.300 nan 0.000 0.475 289 A N 0.364 123.180 122.820 -0.007 0.000 1.902 289 A HA -0.051 4.269 4.320 0.001 0.000 0.217 289 A C 2.508 180.011 177.584 -0.136 0.000 1.181 289 A CA 1.703 53.679 52.037 -0.102 0.000 0.623 289 A CB -1.824 17.193 19.000 0.029 0.000 0.818 289 A HN 0.521 nan 8.150 nan 0.000 0.443 290 G N -1.605 107.124 108.800 -0.118 0.000 2.421 290 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 290 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 290 G C 1.461 176.253 174.900 -0.181 0.000 1.171 290 G CA 1.244 46.242 45.100 -0.170 0.000 0.775 290 G HN 0.501 nan 8.290 nan 0.000 0.543 291 Y N -0.182 120.032 120.300 -0.143 0.000 2.181 291 Y HA -0.047 4.504 4.550 0.000 0.000 0.288 291 Y C 2.524 178.286 175.900 -0.230 0.000 1.146 291 Y CA 1.214 59.221 58.100 -0.155 0.000 1.164 291 Y CB -0.813 37.584 38.460 -0.105 0.000 0.982 291 Y HN 0.433 nan 8.280 nan 0.000 0.515 292 H N -0.346 118.512 119.070 -0.354 0.000 2.389 292 H HA -0.091 4.465 4.556 0.001 0.000 0.299 292 H C 2.166 177.081 175.328 -0.689 0.000 1.081 292 H CA 0.798 56.500 56.048 -0.576 0.000 1.345 292 H CB 0.273 29.598 29.762 -0.728 0.000 1.393 292 H HN 0.215 nan 8.280 nan 0.000 0.520 293 R N 0.245 120.540 120.500 -0.340 0.000 2.092 293 R HA -0.144 4.196 4.340 0.001 0.000 0.231 293 R C 2.527 178.728 176.300 -0.166 0.000 1.119 293 R CA 1.336 57.288 56.100 -0.246 0.000 0.970 293 R CB -0.157 30.085 30.300 -0.095 0.000 0.864 293 R HN 0.497 nan 8.270 nan 0.000 0.440 294 Q N 0.633 120.355 119.800 -0.131 0.000 2.050 294 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 294 Q C 1.790 177.750 176.000 -0.067 0.000 0.980 294 Q CA 1.890 57.648 55.803 -0.075 0.000 0.840 294 Q CB 0.006 28.717 28.738 -0.045 0.000 0.898 294 Q HN 0.198 nan 8.270 nan 0.000 0.424 295 S N 0.100 115.729 115.700 -0.120 0.000 2.387 295 S HA -0.170 4.301 4.470 0.001 0.000 0.230 295 S C 1.545 176.146 174.600 0.002 0.000 1.035 295 S CA 1.327 59.482 58.200 -0.074 0.000 1.014 295 S CB -0.403 62.739 63.200 -0.096 0.000 0.836 295 S HN 0.484 nan 8.310 nan 0.000 0.466 296 Y N 1.302 121.618 120.300 0.026 0.000 2.352 296 Y HA 0.056 4.606 4.550 0.001 0.000 0.292 296 Y C 2.574 178.498 175.900 0.039 0.000 1.136 296 Y CA 0.118 58.220 58.100 0.003 0.000 1.227 296 Y CB -1.271 37.145 38.460 -0.073 0.000 0.991 296 Y HN 0.316 nan 8.280 nan 0.000 0.545 297 G N -0.770 108.133 108.800 0.171 0.000 2.559 297 G HA2 -0.039 3.921 3.960 0.001 0.000 0.216 297 G HA3 -0.039 3.921 3.960 0.001 0.000 0.216 297 G C 1.803 176.829 174.900 0.210 0.000 1.126 297 G CA 0.914 46.103 45.100 0.148 0.000 0.778 297 G HN 0.535 nan 8.290 nan 0.000 0.543 298 G N 0.070 108.991 108.800 0.201 0.000 2.692 298 G HA2 -0.093 3.868 3.960 0.001 0.000 0.209 298 G HA3 -0.093 3.868 3.960 0.001 0.000 0.209 298 G C 2.022 177.071 174.900 0.249 0.000 1.166 298 G CA 1.161 46.401 45.100 0.233 0.000 0.844 298 G HN 0.593 nan 8.290 nan 0.000 0.596 299 C N 1.007 120.477 119.300 0.282 0.000 2.446 299 C HA 0.211 4.671 4.460 0.001 0.000 0.277 299 C C 2.513 177.671 174.990 0.281 0.000 1.275 299 C CA 1.175 60.400 59.018 0.345 0.000 1.727 299 C CB -0.599 27.298 27.740 0.263 0.000 2.010 299 C HN 0.175 nan 8.230 nan 0.000 0.486 300 K N 1.356 121.905 120.400 0.248 0.000 2.211 300 K HA 0.049 4.369 4.320 0.001 0.000 0.203 300 K C 2.152 178.909 176.600 0.261 0.000 1.050 300 K CA 1.042 57.476 56.287 0.244 0.000 0.945 300 K CB -0.672 31.904 32.500 0.126 0.000 0.732 300 K HN 0.579 nan 8.250 nan 0.000 0.451 301 V N 0.678 120.717 119.914 0.209 0.000 2.379 301 V HA -0.122 3.999 4.120 0.001 0.000 0.245 301 V C 2.430 178.584 176.094 0.100 0.000 1.044 301 V CA 2.066 64.460 62.300 0.157 0.000 1.036 301 V CB -0.911 31.010 31.823 0.163 0.000 0.664 301 V HN 0.366 nan 8.190 nan 0.000 0.453 302 G N 0.000 108.866 108.800 0.109 0.000 2.421 302 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 302 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 302 G C 1.666 176.602 174.900 0.060 0.000 1.171 302 G CA 1.273 46.410 45.100 0.060 0.000 0.775 302 G HN 0.374 nan 8.290 nan 0.000 0.543 303 V N 1.584 121.566 119.914 0.113 0.000 2.343 303 V HA -0.057 4.063 4.120 0.001 0.000 0.247 303 V C 3.149 179.215 176.094 -0.045 0.000 1.051 303 V CA 1.916 64.245 62.300 0.048 0.000 1.036 303 V CB -1.076 30.799 31.823 0.087 0.000 0.654 303 V HN 0.437 nan 8.190 nan 0.000 0.451 304 G N -0.281 108.544 108.800 0.043 0.000 2.450 304 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 304 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 304 G C 1.218 176.125 174.900 0.011 0.000 1.130 304 G CA 1.009 46.137 45.100 0.046 0.000 0.760 304 G HN 0.496 nan 8.290 nan 0.000 0.557 305 D N 0.383 120.785 120.400 0.004 0.000 2.123 305 D HA -0.120 4.521 4.640 0.001 0.000 0.196 305 D C 2.782 179.061 176.300 -0.035 0.000 0.992 305 D CA 1.161 55.147 54.000 -0.024 0.000 0.833 305 D CB -0.430 40.344 40.800 -0.043 0.000 0.954 305 D HN 0.260 nan 8.370 nan 0.000 0.455 306 V N 0.703 120.597 119.914 -0.033 0.000 2.358 306 V HA -0.175 3.945 4.120 0.001 0.000 0.246 306 V C 2.705 178.803 176.094 0.008 0.000 1.047 306 V CA 0.889 63.158 62.300 -0.052 0.000 1.035 306 V CB -0.563 31.239 31.823 -0.034 0.000 0.658 306 V HN 0.041 nan 8.190 nan 0.000 0.452 307 V N 0.106 120.047 119.914 0.045 0.000 2.343 307 V HA -0.261 3.859 4.120 0.001 0.000 0.247 307 V C 2.242 178.360 176.094 0.039 0.000 1.051 307 V CA 2.167 64.511 62.300 0.075 0.000 1.036 307 V CB -0.565 31.203 31.823 -0.091 0.000 0.654 307 V HN 0.434 nan 8.190 nan 0.000 0.451 308 I N 0.829 121.403 120.570 0.006 0.000 2.179 308 I HA -0.176 3.994 4.170 0.001 0.000 0.242 308 I C 2.617 178.718 176.117 -0.026 0.000 1.088 308 I CA 1.799 63.097 61.300 -0.003 0.000 1.357 308 I CB -0.919 37.078 38.000 -0.005 0.000 1.051 308 I HN 0.398 nan 8.210 nan 0.000 0.409 309 G N 0.304 109.076 108.800 -0.047 0.000 2.418 309 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 309 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 309 G C 1.839 176.677 174.900 -0.103 0.000 1.158 309 G CA 0.839 45.890 45.100 -0.083 0.000 0.771 309 G HN 0.497 nan 8.290 nan 0.000 0.545 310 A N 1.106 123.878 122.820 -0.080 0.000 1.898 310 A HA 0.341 4.661 4.320 0.001 0.000 0.216 310 A C 2.817 180.387 177.584 -0.024 0.000 1.181 310 A CA 2.093 54.096 52.037 -0.056 0.000 0.620 310 A CB -0.767 18.284 19.000 0.084 0.000 0.819 310 A HN 0.758 nan 8.150 nan 0.000 0.442 311 A N 0.024 122.847 122.820 0.005 0.000 1.902 311 A HA 0.124 4.445 4.320 0.001 0.000 0.217 311 A C 2.505 180.060 177.584 -0.048 0.000 1.181 311 A CA 2.172 54.205 52.037 -0.007 0.000 0.623 311 A CB -1.037 17.968 19.000 0.008 0.000 0.818 311 A HN 1.059 nan 8.150 nan 0.000 0.443 312 A N -0.643 122.139 122.820 -0.065 0.000 1.902 312 A HA -0.051 4.269 4.320 0.001 0.000 0.217 312 A C 2.142 179.643 177.584 -0.138 0.000 1.181 312 A CA 1.777 53.763 52.037 -0.085 0.000 0.623 312 A CB -0.604 18.349 19.000 -0.078 0.000 0.818 312 A HN 0.647 nan 8.150 nan 0.000 0.443 313 L N -0.285 120.815 121.223 -0.204 0.000 2.056 313 L HA -0.034 4.306 4.340 0.001 0.000 0.207 313 L C 2.719 179.309 176.870 -0.467 0.000 1.078 313 L CA 2.112 56.711 54.840 -0.401 0.000 0.749 313 L CB -0.823 40.966 42.059 -0.450 0.000 0.901 313 L HN 0.349 nan 8.230 nan 0.000 0.433 314 A N -0.455 122.220 122.820 -0.242 0.000 1.908 314 A HA -0.189 4.132 4.320 0.001 0.000 0.218 314 A C 2.453 180.023 177.584 -0.023 0.000 1.181 314 A CA 2.035 54.020 52.037 -0.086 0.000 0.627 314 A CB -1.209 17.791 19.000 0.001 0.000 0.818 314 A HN 0.578 nan 8.150 nan 0.000 0.445 315 A N -0.117 122.676 122.820 -0.045 0.000 1.902 315 A HA -0.178 4.143 4.320 0.001 0.000 0.217 315 A C 1.780 179.365 177.584 0.002 0.000 1.181 315 A CA 1.885 53.913 52.037 -0.016 0.000 0.623 315 A CB -0.581 18.394 19.000 -0.041 0.000 0.818 315 A HN 0.472 nan 8.150 nan 0.000 0.443 316 D N -1.087 119.290 120.400 -0.038 0.000 2.097 316 D HA -0.149 4.491 4.640 0.001 0.000 0.195 316 D C 1.731 178.126 176.300 0.160 0.000 0.989 316 D CA 1.313 55.325 54.000 0.019 0.000 0.827 316 D CB -0.427 40.350 40.800 -0.039 0.000 0.966 316 D HN 0.507 nan 8.370 nan 0.000 0.456 317 Y N 1.301 121.611 120.300 0.016 0.000 2.224 317 Y HA -0.079 4.471 4.550 0.001 0.000 0.289 317 Y C 2.166 178.089 175.900 0.038 0.000 1.146 317 Y CA 0.548 58.663 58.100 0.026 0.000 1.182 317 Y CB -0.811 37.664 38.460 0.025 0.000 0.983 317 Y HN 0.012 nan 8.280 nan 0.000 0.524 318 N N -0.780 118.040 118.700 0.201 0.000 2.309 318 N HA -0.038 4.703 4.740 0.001 0.000 0.182 318 N C 1.779 177.353 175.510 0.107 0.000 1.018 318 N CA 1.463 54.596 53.050 0.138 0.000 0.876 318 N CB -0.255 38.297 38.487 0.109 0.000 0.972 318 N HN 0.449 nan 8.380 nan 0.000 0.434 319 G N -1.083 107.774 108.800 0.095 0.000 2.148 319 G HA2 -0.183 3.777 3.960 0.001 0.000 0.203 319 G HA3 -0.183 3.777 3.960 0.001 0.000 0.203 319 G C 0.517 175.447 174.900 0.050 0.000 0.993 319 G CA 0.307 45.450 45.100 0.070 0.000 0.661 319 G HN 0.573 nan 8.290 nan 0.000 0.518 320 A N 0.351 123.195 122.820 0.040 0.000 2.465 320 A HA 0.475 4.795 4.320 0.001 0.000 0.255 320 A C 1.991 179.565 177.584 -0.017 0.000 1.274 320 A CA 1.271 53.321 52.037 0.021 0.000 0.920 320 A CB -0.087 18.932 19.000 0.031 0.000 1.033 320 A HN 0.712 nan 8.150 nan 0.000 0.516 321 Q N 1.093 120.886 119.800 -0.012 0.000 2.291 321 Q HA -0.118 4.222 4.340 0.001 0.000 0.206 321 Q C 0.788 176.766 176.000 -0.037 0.000 0.976 321 Q CA 1.592 57.376 55.803 -0.032 0.000 0.875 321 Q CB -0.396 28.331 28.738 -0.019 0.000 0.927 321 Q HN 0.620 nan 8.270 nan 0.000 0.450 322 K N 0.628 121.016 120.400 -0.021 0.000 2.426 322 K HA 0.265 4.585 4.320 0.001 0.000 0.193 322 K C 0.537 177.121 176.600 -0.028 0.000 1.028 322 K CA 0.312 56.587 56.287 -0.019 0.000 1.047 322 K CB 0.337 32.836 32.500 -0.001 0.000 0.821 322 K HN 0.241 nan 8.250 nan 0.000 0.513 323 A N 1.053 123.843 122.820 -0.051 0.000 2.477 323 A HA 0.084 4.404 4.320 0.001 0.000 0.246 323 A C 1.099 178.632 177.584 -0.084 0.000 1.078 323 A CA -0.113 51.894 52.037 -0.050 0.000 0.770 323 A CB 0.510 19.460 19.000 -0.084 0.000 1.011 323 A HN 0.124 nan 8.150 nan 0.000 0.494 324 S N 0.660 116.356 115.700 -0.005 0.000 2.370 324 S HA -0.217 4.253 4.470 0.001 0.000 0.226 324 S C 1.742 176.339 174.600 -0.006 0.000 1.033 324 S CA 2.222 60.422 58.200 0.002 0.000 1.011 324 S CB -0.624 62.601 63.200 0.042 0.000 0.852 324 S HN 1.071 nan 8.310 nan 0.000 0.457 325 H N 0.159 119.232 119.070 0.006 0.000 2.423 325 H HA 0.136 4.692 4.556 0.001 0.000 0.297 325 H C 1.731 177.063 175.328 0.006 0.000 1.075 325 H CA 1.194 57.245 56.048 0.005 0.000 1.342 325 H CB -0.526 29.240 29.762 0.007 0.000 1.395 325 H HN 0.165 nan 8.280 nan 0.000 0.530 326 V N 1.304 120.790 119.914 -0.713 0.000 2.307 326 V HA -0.218 3.902 4.120 0.001 0.000 0.245 326 V C 2.287 178.279 176.094 -0.169 0.000 1.045 326 V CA 2.206 64.258 62.300 -0.413 0.000 1.024 326 V CB -0.475 31.116 31.823 -0.388 0.000 0.651 326 V HN 0.408 nan 8.190 nan 0.000 0.449 327 K N -0.026 120.294 120.400 -0.133 0.000 2.063 327 K HA -0.259 4.062 4.320 0.001 0.000 0.208 327 K C 1.953 178.529 176.600 -0.040 0.000 1.048 327 K CA 2.052 58.298 56.287 -0.068 0.000 0.928 327 K CB -0.322 32.148 32.500 -0.050 0.000 0.713 327 K HN 0.472 nan 8.250 nan 0.000 0.442 328 D N 0.706 121.089 120.400 -0.029 0.000 2.144 328 D HA -0.107 4.533 4.640 0.001 0.000 0.200 328 D C 1.506 177.808 176.300 0.002 0.000 0.978 328 D CA 1.233 55.230 54.000 -0.004 0.000 0.833 328 D CB 0.242 41.052 40.800 0.017 0.000 0.961 328 D HN 0.070 nan 8.370 nan 0.000 0.470 329 K N -0.356 120.048 120.400 0.007 0.000 2.097 329 K HA -0.059 4.262 4.320 0.001 0.000 0.206 329 K C 2.175 178.780 176.600 0.007 0.000 1.049 329 K CA 0.714 57.012 56.287 0.018 0.000 0.933 329 K CB -0.070 32.452 32.500 0.037 0.000 0.717 329 K HN 0.216 nan 8.250 nan 0.000 0.442 330 L N 0.680 121.897 121.223 -0.009 0.000 2.083 330 L HA -0.167 4.173 4.340 0.001 0.000 0.209 330 L C 2.244 179.116 176.870 0.003 0.000 1.083 330 L CA 1.021 55.857 54.840 -0.007 0.000 0.752 330 L CB -0.360 41.685 42.059 -0.023 0.000 0.899 330 L HN 0.163 nan 8.230 nan 0.000 0.433 331 I N -0.314 120.257 120.570 0.002 0.000 2.226 331 I HA -0.277 3.893 4.170 0.001 0.000 0.245 331 I C 2.604 178.743 176.117 0.036 0.000 1.100 331 I CA 1.113 62.421 61.300 0.013 0.000 1.374 331 I CB -0.166 37.834 38.000 -0.001 0.000 1.057 331 I HN 0.227 nan 8.210 nan 0.000 0.413 332 E N 1.188 121.403 120.200 0.024 0.000 2.058 332 E HA -0.243 4.107 4.350 0.001 0.000 0.194 332 E C 2.180 178.800 176.600 0.035 0.000 0.997 332 E CA 1.787 58.208 56.400 0.035 0.000 0.801 332 E CB -0.191 29.517 29.700 0.013 0.000 0.746 332 E HN 0.350 nan 8.360 nan 0.000 0.450 333 M N -0.592 119.022 119.600 0.023 0.000 2.159 333 M HA -0.141 4.340 4.480 0.001 0.000 0.263 333 M C 2.229 178.543 176.300 0.023 0.000 1.063 333 M CA 1.897 57.211 55.300 0.022 0.000 1.110 333 M CB -0.380 32.239 32.600 0.032 0.000 1.374 333 M HN 0.059 nan 8.290 nan 0.000 0.411 334 T N -0.907 113.666 114.554 0.031 0.000 2.708 334 T HA -0.206 4.145 4.350 0.001 0.000 0.266 334 T C 1.755 176.478 174.700 0.038 0.000 1.037 334 T CA 1.491 63.609 62.100 0.031 0.000 1.146 334 T CB -0.559 68.328 68.868 0.031 0.000 0.865 334 T HN 0.499 nan 8.240 nan 0.000 0.435 335 H N 1.157 120.212 119.070 -0.025 0.000 2.290 335 H HA -0.019 4.537 4.556 0.001 0.000 0.298 335 H C 2.258 177.552 175.328 -0.057 0.000 1.087 335 H CA 1.389 57.416 56.048 -0.034 0.000 1.291 335 H CB -0.382 29.348 29.762 -0.053 0.000 1.369 335 H HN 0.287 nan 8.280 nan 0.000 0.492 336 L N 0.476 121.518 121.223 -0.303 0.000 2.046 336 L HA -0.197 4.143 4.340 0.001 0.000 0.208 336 L C 2.612 179.413 176.870 -0.116 0.000 1.077 336 L CA 1.459 56.031 54.840 -0.447 0.000 0.747 336 L CB -0.561 41.217 42.059 -0.470 0.000 0.896 336 L HN 0.316 nan 8.230 nan 0.000 0.432 337 N N -0.066 118.626 118.700 -0.014 0.000 2.120 337 N HA -0.196 4.544 4.740 0.001 0.000 0.188 337 N C 1.792 177.352 175.510 0.082 0.000 1.024 337 N CA 1.228 54.325 53.050 0.078 0.000 0.852 337 N CB 0.084 38.613 38.487 0.070 0.000 1.003 337 N HN 0.187 nan 8.380 nan 0.000 0.424 338 E N -0.707 119.511 120.200 0.029 0.000 2.274 338 E HA -0.045 4.306 4.350 0.001 0.000 0.194 338 E C 1.690 178.349 176.600 0.099 0.000 0.996 338 E CA 0.727 57.179 56.400 0.086 0.000 0.840 338 E CB -0.376 29.364 29.700 0.067 0.000 0.772 338 E HN 0.433 nan 8.360 nan 0.000 0.491 339 T N 1.981 116.530 114.554 -0.009 0.000 2.746 339 T HA -0.090 4.260 4.350 0.001 0.000 0.267 339 T C 2.128 176.907 174.700 0.132 0.000 1.039 339 T CA 0.752 62.875 62.100 0.038 0.000 1.142 339 T CB -0.187 68.680 68.868 -0.002 0.000 0.866 339 T HN 0.107 nan 8.240 nan 0.000 0.444 340 L N -0.298 121.037 121.223 0.187 0.000 2.012 340 L HA -0.151 4.189 4.340 0.001 0.000 0.210 340 L C 2.386 179.351 176.870 0.158 0.000 1.073 340 L CA 1.714 56.647 54.840 0.155 0.000 0.748 340 L CB -0.764 41.397 42.059 0.169 0.000 0.891 340 L HN 0.222 nan 8.230 nan 0.000 0.431 341 Y N 0.305 120.636 120.300 0.052 0.000 2.165 341 Y HA -0.327 4.224 4.550 0.001 0.000 0.286 341 Y C 2.710 178.627 175.900 0.027 0.000 1.155 341 Y CA 1.334 59.458 58.100 0.039 0.000 1.164 341 Y CB -0.680 37.801 38.460 0.035 0.000 0.978 341 Y HN 0.182 nan 8.280 nan 0.000 0.513 342 C N -0.926 118.384 119.300 0.017 0.000 2.413 342 C HA -0.259 4.201 4.460 0.001 0.000 0.276 342 C C 3.012 177.951 174.990 -0.085 0.000 1.248 342 C CA 1.242 60.220 59.018 -0.066 0.000 1.742 342 C CB -1.700 26.050 27.740 0.017 0.000 2.017 342 C HN 0.768 nan 8.230 nan 0.000 0.481 343 C N 0.533 119.813 119.300 -0.033 0.000 2.429 343 C HA 0.000 4.461 4.460 0.001 0.000 0.277 343 C C 2.939 177.889 174.990 -0.067 0.000 1.262 343 C CA 1.223 60.218 59.018 -0.039 0.000 1.733 343 C CB -1.874 25.854 27.740 -0.020 0.000 2.010 343 C HN 0.774 nan 8.230 nan 0.000 0.483 344 G N 0.807 109.562 108.800 -0.076 0.000 2.418 344 G HA2 -0.142 3.818 3.960 0.001 0.000 0.217 344 G HA3 -0.142 3.818 3.960 0.001 0.000 0.217 344 G C 1.410 176.214 174.900 -0.159 0.000 1.158 344 G CA 0.745 45.790 45.100 -0.092 0.000 0.771 344 G HN 0.399 nan 8.290 nan 0.000 0.545 345 I N 1.713 122.116 120.570 -0.278 0.000 2.252 345 I HA -0.078 4.092 4.170 0.001 0.000 0.245 345 I C 3.232 179.255 176.117 -0.157 0.000 1.102 345 I CA 1.192 62.327 61.300 -0.274 0.000 1.385 345 I CB -1.200 36.541 38.000 -0.431 0.000 1.064 345 I HN 0.262 nan 8.210 nan 0.000 0.414 346 A N 0.919 123.664 122.820 -0.125 0.000 1.902 346 A HA -0.246 4.074 4.320 0.001 0.000 0.217 346 A C 2.557 180.109 177.584 -0.054 0.000 1.181 346 A CA 1.801 53.795 52.037 -0.072 0.000 0.623 346 A CB -1.135 17.834 19.000 -0.051 0.000 0.818 346 A HN 0.671 nan 8.150 nan 0.000 0.443 347 C N -1.353 117.911 119.300 -0.061 0.000 2.448 347 C HA 0.078 4.538 4.460 0.001 0.000 0.280 347 C C 2.667 177.622 174.990 -0.057 0.000 1.398 347 C CA 0.851 59.840 59.018 -0.049 0.000 1.774 347 C CB -1.392 26.315 27.740 -0.055 0.000 1.888 347 C HN 0.424 nan 8.230 nan 0.000 0.519 348 S N 1.953 117.608 115.700 -0.076 0.000 2.345 348 S HA 0.093 4.564 4.470 0.001 0.000 0.219 348 S C 2.413 176.982 174.600 -0.050 0.000 1.031 348 S CA 1.403 59.554 58.200 -0.082 0.000 0.984 348 S CB -0.697 62.438 63.200 -0.109 0.000 0.874 348 S HN 0.886 nan 8.310 nan 0.000 0.451 349 A N 1.608 124.400 122.820 -0.047 0.000 1.972 349 A HA -0.082 4.239 4.320 0.001 0.000 0.219 349 A C 1.648 179.242 177.584 0.017 0.000 1.169 349 A CA 1.167 53.191 52.037 -0.022 0.000 0.635 349 A CB -0.269 18.711 19.000 -0.032 0.000 0.810 349 A HN 0.307 nan 8.150 nan 0.000 0.446 350 E N 0.373 120.587 120.200 0.023 0.000 2.403 350 E HA 0.156 4.506 4.350 0.001 0.000 0.188 350 E C 0.982 177.659 176.600 0.128 0.000 1.056 350 E CA 0.325 56.765 56.400 0.067 0.000 0.892 350 E CB -0.461 29.270 29.700 0.051 0.000 1.049 350 E HN 0.500 nan 8.360 nan 0.000 0.465 351 G N 0.852 109.704 108.800 0.087 0.000 2.611 351 G HA2 0.305 4.265 3.960 0.001 0.000 0.273 351 G HA3 0.305 4.265 3.960 0.001 0.000 0.273 351 G C -0.484 174.511 174.900 0.158 0.000 1.305 351 G CA -0.233 44.879 45.100 0.020 0.000 1.010 351 G HN 0.198 nan 8.290 nan 0.000 0.509 352 Y N -3.644 116.656 120.300 0.000 0.000 2.641 352 Y HA 0.613 5.163 4.550 0.001 0.000 0.333 352 Y C -2.954 172.536 175.900 -0.683 0.000 1.174 352 Y CA -2.938 55.011 58.100 -0.252 0.000 1.057 352 Y CB 0.650 39.026 38.460 -0.140 0.000 1.322 352 Y HN 0.474 nan 8.280 nan 0.000 0.457 353 P HA 0.197 nan 4.420 nan 0.000 0.279 353 P C -0.132 177.083 177.300 -0.141 0.000 1.239 353 P CA -0.009 62.666 63.100 -0.708 0.000 0.789 353 P CB 1.589 32.959 31.700 -0.551 0.000 0.933 354 T N -1.332 113.177 114.554 -0.076 0.000 2.824 354 T HA 0.424 4.775 4.350 0.001 0.000 0.277 354 T C 1.539 176.219 174.700 -0.032 0.000 0.975 354 T CA -0.082 62.034 62.100 0.026 0.000 0.966 354 T CB 0.378 69.287 68.868 0.067 0.000 1.054 354 T HN 0.336 nan 8.240 nan 0.000 0.533 355 A N 0.543 123.344 122.820 -0.032 0.000 1.972 355 A HA 0.181 4.501 4.320 0.001 0.000 0.219 355 A C 2.584 179.887 177.584 -0.468 0.000 1.169 355 A CA 1.737 53.711 52.037 -0.105 0.000 0.635 355 A CB -1.530 17.509 19.000 0.066 0.000 0.810 355 A HN 1.247 nan 8.150 nan 0.000 0.446 356 A N -2.182 120.292 122.820 -0.577 0.000 2.067 356 A HA 0.325 4.645 4.320 0.001 0.000 0.219 356 A C 2.073 179.520 177.584 -0.228 0.000 1.158 356 A CA 1.800 53.318 52.037 -0.865 0.000 0.661 356 A CB -0.659 18.082 19.000 -0.431 0.000 0.801 356 A HN 1.790 nan 8.150 nan 0.000 0.452 357 G N -0.710 108.062 108.800 -0.047 0.000 2.391 357 G HA2 -0.237 3.723 3.960 0.001 0.000 0.204 357 G HA3 -0.237 3.723 3.960 0.001 0.000 0.204 357 G C 0.196 175.193 174.900 0.162 0.000 1.012 357 G CA 0.187 45.334 45.100 0.079 0.000 0.651 357 G HN 0.972 nan 8.290 nan 0.000 0.494 358 N N 0.675 119.514 118.700 0.231 0.000 2.424 358 N HA 0.448 5.189 4.740 0.001 0.000 0.257 358 N C -0.592 175.052 175.510 0.224 0.000 1.250 358 N CA -0.145 53.036 53.050 0.219 0.000 0.946 358 N CB 0.684 39.228 38.487 0.094 0.000 1.175 358 N HN 0.206 nan 8.380 nan 0.000 0.477 359 Y N -0.785 119.581 120.300 0.110 0.000 2.301 359 Y HA 0.264 4.815 4.550 0.000 0.000 0.325 359 Y C 0.852 176.813 175.900 0.103 0.000 1.203 359 Y CA -0.232 57.901 58.100 0.056 0.000 1.255 359 Y CB 0.927 39.403 38.460 0.027 0.000 1.232 359 Y HN 0.577 nan 8.280 nan 0.000 0.501 360 Q N 3.232 122.963 119.800 -0.116 0.000 2.423 360 Q HA 0.533 4.873 4.340 0.001 0.000 0.278 360 Q C -1.038 174.646 176.000 -0.526 0.000 1.097 360 Q CA -1.113 54.512 55.803 -0.297 0.000 0.809 360 Q CB 1.762 30.217 28.738 -0.471 0.000 1.391 360 Q HN 0.668 nan 8.270 nan 0.000 0.428 361 I N -0.362 119.956 120.570 -0.421 0.000 2.945 361 I HA 0.273 4.443 4.170 0.001 0.000 0.292 361 I C 0.084 176.075 176.117 -0.211 0.000 1.093 361 I CA -0.089 61.046 61.300 -0.275 0.000 1.336 361 I CB 0.389 38.277 38.000 -0.187 0.000 1.435 361 I HN 0.784 nan 8.210 nan 0.000 0.593 362 D N 3.535 123.918 120.400 -0.028 0.000 2.389 362 D HA 0.044 4.684 4.640 0.001 0.000 0.263 362 D C 1.154 177.466 176.300 0.019 0.000 1.255 362 D CA 0.143 54.203 54.000 0.099 0.000 0.914 362 D CB 0.669 41.514 40.800 0.076 0.000 1.116 362 D HN 0.584 nan 8.370 nan 0.000 0.502 363 L N 4.063 125.311 121.223 0.041 0.000 2.141 363 L HA -0.184 4.156 4.340 0.001 0.000 0.209 363 L C 2.325 179.185 176.870 -0.016 0.000 1.094 363 L CA 0.431 55.263 54.840 -0.013 0.000 0.763 363 L CB -0.319 41.740 42.059 0.001 0.000 0.908 363 L HN 0.448 nan 8.230 nan 0.000 0.437 364 L N -0.120 121.101 121.223 -0.003 0.000 2.027 364 L HA -0.163 4.177 4.340 0.001 0.000 0.206 364 L C 2.246 179.105 176.870 -0.019 0.000 1.074 364 L CA 1.729 56.562 54.840 -0.013 0.000 0.745 364 L CB -0.344 41.709 42.059 -0.009 0.000 0.898 364 L HN 0.092 nan 8.230 nan 0.000 0.433 365 L N -0.454 120.760 121.223 -0.015 0.000 2.141 365 L HA -0.082 4.258 4.340 0.001 0.000 0.209 365 L C 2.677 179.526 176.870 -0.035 0.000 1.094 365 L CA 0.899 55.725 54.840 -0.023 0.000 0.763 365 L CB -0.999 41.049 42.059 -0.018 0.000 0.908 365 L HN 0.390 nan 8.230 nan 0.000 0.437 366 A N 0.306 123.101 122.820 -0.043 0.000 1.930 366 A HA -0.183 4.137 4.320 0.001 0.000 0.217 366 A C 2.052 179.608 177.584 -0.046 0.000 1.175 366 A CA 1.568 53.573 52.037 -0.054 0.000 0.627 366 A CB -0.440 18.512 19.000 -0.079 0.000 0.815 366 A HN 0.406 nan 8.150 nan 0.000 0.443 367 N N 0.157 118.831 118.700 -0.042 0.000 2.142 367 N HA -0.105 4.635 4.740 0.001 0.000 0.186 367 N C 1.708 177.189 175.510 -0.048 0.000 1.023 367 N CA 1.527 54.553 53.050 -0.040 0.000 0.852 367 N CB -0.457 38.009 38.487 -0.034 0.000 0.998 367 N HN 0.259 nan 8.380 nan 0.000 0.424 368 V N 0.794 120.680 119.914 -0.047 0.000 2.343 368 V HA -0.234 3.886 4.120 0.001 0.000 0.247 368 V C 2.657 178.707 176.094 -0.074 0.000 1.051 368 V CA 1.202 63.468 62.300 -0.058 0.000 1.036 368 V CB -0.605 31.193 31.823 -0.041 0.000 0.654 368 V HN 0.425 nan 8.190 nan 0.000 0.451 369 C N 0.782 120.050 119.300 -0.055 0.000 2.388 369 C HA -0.241 4.220 4.460 0.001 0.000 0.277 369 C C 2.965 177.919 174.990 -0.059 0.000 1.210 369 C CA 2.154 61.144 59.018 -0.047 0.000 1.743 369 C CB -0.757 26.971 27.740 -0.021 0.000 2.047 369 C HN 0.616 nan 8.230 nan 0.000 0.458 370 K N 0.711 121.092 120.400 -0.031 0.000 2.097 370 K HA -0.191 4.129 4.320 0.001 0.000 0.206 370 K C 2.140 178.675 176.600 -0.108 0.000 1.049 370 K CA 2.220 58.496 56.287 -0.019 0.000 0.933 370 K CB -0.760 31.753 32.500 0.021 0.000 0.717 370 K HN 0.646 nan 8.250 nan 0.000 0.442 371 Q N 0.608 120.335 119.800 -0.121 0.000 2.135 371 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 371 Q C 1.575 177.422 176.000 -0.255 0.000 0.981 371 Q CA 1.961 57.669 55.803 -0.158 0.000 0.856 371 Q CB -0.257 28.407 28.738 -0.123 0.000 0.902 371 Q HN 0.406 nan 8.270 nan 0.000 0.425 372 N N -0.256 118.246 118.700 -0.329 0.000 2.244 372 N HA -0.088 4.652 4.740 0.001 0.000 0.183 372 N C 1.454 176.628 175.510 -0.559 0.000 1.016 372 N CA 0.993 53.654 53.050 -0.648 0.000 0.866 372 N CB -0.114 37.978 38.487 -0.658 0.000 0.980 372 N HN 0.308 nan 8.380 nan 0.000 0.430 373 I N 1.394 121.778 120.570 -0.310 0.000 2.361 373 I HA -0.186 3.984 4.170 0.001 0.000 0.251 373 I C 2.141 178.116 176.117 -0.238 0.000 1.133 373 I CA 1.282 62.435 61.300 -0.245 0.000 1.413 373 I CB -1.478 36.394 38.000 -0.214 0.000 1.073 373 I HN 0.229 nan 8.210 nan 0.000 0.424 374 T N -2.190 112.228 114.554 -0.227 0.000 3.113 374 T HA -0.025 4.325 4.350 0.001 0.000 0.263 374 T C 1.859 176.487 174.700 -0.119 0.000 1.143 374 T CA 0.631 62.628 62.100 -0.171 0.000 1.090 374 T CB 0.044 68.791 68.868 -0.201 0.000 0.922 374 T HN 0.350 nan 8.240 nan 0.000 0.521 375 R N -1.267 119.148 120.500 -0.143 0.000 2.144 375 R HA 0.374 4.714 4.340 0.001 0.000 0.195 375 R C 1.789 178.212 176.300 0.205 0.000 1.077 375 R CA 0.160 56.241 56.100 -0.032 0.000 1.120 375 R CB -0.066 30.171 30.300 -0.106 0.000 1.060 375 R HN 0.242 nan 8.270 nan 0.000 0.520 376 F N 1.402 121.349 119.950 -0.004 0.000 2.206 376 F HA 0.107 4.634 4.527 0.001 0.000 0.298 376 F C -0.805 174.984 175.800 -0.018 0.000 1.090 376 F CA -0.116 57.884 58.000 0.000 0.000 1.323 376 F CB -1.725 37.266 39.000 -0.015 0.000 1.028 376 F HN -0.085 nan 8.300 nan 0.000 0.492 377 P HA -0.197 nan 4.420 nan 0.000 0.216 377 P C 1.406 178.621 177.300 -0.142 0.000 1.150 377 P CA 1.623 64.551 63.100 -0.287 0.000 0.843 377 P CB -0.272 30.885 31.700 -0.905 0.000 0.787 378 Y N -0.429 119.816 120.300 -0.092 0.000 2.242 378 Y HA -0.175 4.376 4.550 0.001 0.000 0.291 378 Y C 2.586 178.505 175.900 0.031 0.000 1.137 378 Y CA 1.440 59.522 58.100 -0.030 0.000 1.181 378 Y CB -0.645 37.789 38.460 -0.044 0.000 0.989 378 Y HN -0.019 nan 8.280 nan 0.000 0.527 379 E N 0.439 120.763 120.200 0.208 0.000 2.112 379 E HA -0.105 4.246 4.350 0.001 0.000 0.190 379 E C 1.908 178.573 176.600 0.108 0.000 0.979 379 E CA 0.968 57.451 56.400 0.137 0.000 0.814 379 E CB -0.430 29.334 29.700 0.108 0.000 0.762 379 E HN 0.465 nan 8.360 nan 0.000 0.460 380 I N -0.311 120.335 120.570 0.127 0.000 2.163 380 I HA -0.285 3.886 4.170 0.001 0.000 0.243 380 I C 2.168 178.366 176.117 0.136 0.000 1.085 380 I CA 0.880 62.261 61.300 0.136 0.000 1.347 380 I CB -0.289 37.834 38.000 0.205 0.000 1.044 380 I HN 0.045 nan 8.210 nan 0.000 0.408 381 V N 0.743 120.755 119.914 0.164 0.000 2.343 381 V HA -0.309 3.812 4.120 0.001 0.000 0.247 381 V C 2.647 178.788 176.094 0.078 0.000 1.051 381 V CA 2.054 64.421 62.300 0.112 0.000 1.036 381 V CB -0.768 31.112 31.823 0.096 0.000 0.654 381 V HN 0.418 nan 8.190 nan 0.000 0.451 382 R N -0.266 120.285 120.500 0.086 0.000 2.081 382 R HA -0.141 4.199 4.340 0.001 0.000 0.235 382 R C 2.265 178.602 176.300 0.062 0.000 1.131 382 R CA 1.658 57.801 56.100 0.072 0.000 0.960 382 R CB -0.267 30.080 30.300 0.079 0.000 0.856 382 R HN 0.457 nan 8.270 nan 0.000 0.436 383 L N 0.058 121.319 121.223 0.063 0.000 2.093 383 L HA -0.082 4.258 4.340 0.001 0.000 0.208 383 L C 2.699 179.600 176.870 0.052 0.000 1.085 383 L CA 1.064 55.938 54.840 0.056 0.000 0.755 383 L CB -0.527 41.562 42.059 0.050 0.000 0.904 383 L HN 0.314 nan 8.230 nan 0.000 0.435 384 A N 0.159 123.009 122.820 0.050 0.000 1.902 384 A HA -0.222 4.099 4.320 0.001 0.000 0.217 384 A C 2.173 179.781 177.584 0.040 0.000 1.181 384 A CA 1.649 53.711 52.037 0.041 0.000 0.623 384 A CB -0.418 18.604 19.000 0.037 0.000 0.818 384 A HN 0.443 nan 8.150 nan 0.000 0.443 385 E N -0.544 119.680 120.200 0.040 0.000 2.077 385 E HA -0.224 4.126 4.350 0.001 0.000 0.193 385 E C 1.740 178.368 176.600 0.046 0.000 0.989 385 E CA 1.029 57.452 56.400 0.038 0.000 0.800 385 E CB -0.201 29.521 29.700 0.036 0.000 0.746 385 E HN 0.640 nan 8.360 nan 0.000 0.452 386 D N 1.197 121.629 120.400 0.054 0.000 2.092 386 D HA -0.171 4.470 4.640 0.001 0.000 0.193 386 D C 1.894 178.240 176.300 0.077 0.000 0.994 386 D CA 1.144 55.184 54.000 0.066 0.000 0.828 386 D CB -0.181 40.664 40.800 0.075 0.000 0.963 386 D HN 0.131 nan 8.370 nan 0.000 0.450 387 I N 0.533 121.143 120.570 0.065 0.000 2.286 387 I HA -0.233 3.937 4.170 0.001 0.000 0.248 387 I C 2.540 178.687 176.117 0.051 0.000 1.115 387 I CA 1.044 62.376 61.300 0.053 0.000 1.392 387 I CB -0.267 37.747 38.000 0.024 0.000 1.065 387 I HN 0.023 nan 8.210 nan 0.000 0.418 388 A N 0.391 123.240 122.820 0.049 0.000 1.898 388 A HA 0.252 4.572 4.320 0.001 0.000 0.216 388 A C 1.429 179.049 177.584 0.060 0.000 1.181 388 A CA 1.326 53.393 52.037 0.051 0.000 0.620 388 A CB -0.849 18.177 19.000 0.044 0.000 0.819 388 A HN 0.555 nan 8.150 nan 0.000 0.442 389 G N -3.629 105.206 108.800 0.059 0.000 2.661 389 G HA2 0.239 4.200 3.960 0.001 0.000 0.685 389 G HA3 0.239 4.200 3.960 0.001 0.000 0.685 389 G C 0.819 175.749 174.900 0.049 0.000 1.298 389 G CA -0.089 45.047 45.100 0.061 0.000 0.855 389 G HN 1.184 nan 8.290 nan 0.000 0.560 390 G N -0.870 107.960 108.800 0.050 0.000 2.471 390 G HA2 0.161 4.122 3.960 0.001 0.000 0.219 390 G HA3 0.161 4.122 3.960 0.001 0.000 0.219 390 G C 1.863 176.779 174.900 0.027 0.000 1.125 390 G CA 1.702 46.825 45.100 0.039 0.000 0.775 390 G HN 1.310 nan 8.290 nan 0.000 0.548 391 L N 1.368 122.607 121.223 0.026 0.000 2.265 391 L HA 0.054 4.394 4.340 0.001 0.000 0.215 391 L C 2.765 179.613 176.870 -0.036 0.000 1.117 391 L CA 1.689 56.517 54.840 -0.021 0.000 0.782 391 L CB -0.401 41.640 42.059 -0.030 0.000 0.914 391 L HN 0.511 nan 8.230 nan 0.000 0.441 392 M N -1.906 117.690 119.600 -0.007 0.000 2.358 392 M HA -0.049 4.432 4.480 0.001 0.000 0.264 392 M C 1.390 177.682 176.300 -0.014 0.000 1.064 392 M CA 2.087 57.381 55.300 -0.010 0.000 1.093 392 M CB -0.586 32.016 32.600 0.005 0.000 1.401 392 M HN 0.088 nan 8.290 nan 0.000 0.440 393 V N -2.745 117.165 119.914 -0.007 0.000 3.477 393 V HA 0.265 4.386 4.120 0.001 0.000 0.297 393 V C 1.245 177.338 176.094 -0.002 0.000 1.433 393 V CA 0.502 62.800 62.300 -0.003 0.000 1.052 393 V CB -0.647 31.180 31.823 0.006 0.000 0.895 393 V HN 0.588 nan 8.190 nan 0.000 0.438 394 T N -3.426 111.120 114.554 -0.012 0.000 3.091 394 T HA 0.398 4.748 4.350 0.001 0.000 0.277 394 T C 0.459 175.141 174.700 -0.030 0.000 0.996 394 T CA -0.136 61.961 62.100 -0.005 0.000 0.897 394 T CB 0.092 68.968 68.868 0.013 0.000 1.109 394 T HN 0.338 nan 8.240 nan 0.000 0.534 395 M N 3.023 122.585 119.600 -0.063 0.000 2.239 395 M HA 0.323 4.803 4.480 0.001 0.000 0.348 395 M C -2.310 174.007 176.300 0.027 0.000 1.239 395 M CA -1.595 53.642 55.300 -0.103 0.000 1.114 395 M CB 0.615 33.151 32.600 -0.105 0.000 1.641 395 M HN -0.028 nan 8.290 nan 0.000 0.453 396 P HA 0.047 nan 4.420 nan 0.000 0.270 396 P C -0.926 176.534 177.300 0.267 0.000 1.223 396 P CA -0.306 62.903 63.100 0.181 0.000 0.785 396 P CB 0.430 32.227 31.700 0.161 0.000 0.923 397 S N -0.055 115.759 115.700 0.189 0.000 2.580 397 S HA -0.038 4.432 4.470 0.001 0.000 0.266 397 S C 1.267 176.030 174.600 0.272 0.000 1.354 397 S CA -0.175 58.126 58.200 0.170 0.000 1.008 397 S CB 0.390 63.656 63.200 0.110 0.000 0.898 397 S HN 0.619 nan 8.310 nan 0.000 0.555 398 E N 1.230 121.525 120.200 0.158 0.000 2.150 398 E HA -0.130 4.220 4.350 0.001 0.000 0.193 398 E C 2.139 178.851 176.600 0.186 0.000 0.985 398 E CA 1.011 57.502 56.400 0.153 0.000 0.814 398 E CB -0.563 29.163 29.700 0.044 0.000 0.752 398 E HN 0.851 nan 8.360 nan 0.000 0.466 399 A N 1.378 124.278 122.820 0.133 0.000 1.933 399 A HA -0.218 4.102 4.320 0.001 0.000 0.218 399 A C 1.810 179.469 177.584 0.124 0.000 1.175 399 A CA 1.769 53.870 52.037 0.107 0.000 0.628 399 A CB -0.397 18.647 19.000 0.073 0.000 0.814 399 A HN 0.299 nan 8.150 nan 0.000 0.444 400 D N -1.020 119.469 120.400 0.149 0.000 2.144 400 D HA -0.102 4.538 4.640 0.001 0.000 0.200 400 D C 1.478 177.841 176.300 0.105 0.000 0.978 400 D CA 1.086 55.150 54.000 0.107 0.000 0.833 400 D CB -0.295 40.549 40.800 0.074 0.000 0.961 400 D HN 0.492 nan 8.370 nan 0.000 0.470 401 F N 1.241 121.243 119.950 0.088 0.000 2.365 401 F HA -0.077 4.451 4.527 0.001 0.000 0.300 401 F C 2.235 178.075 175.800 0.067 0.000 1.090 401 F CA 0.831 58.888 58.000 0.094 0.000 1.408 401 F CB 0.038 39.089 39.000 0.084 0.000 1.060 401 F HN -0.076 nan 8.300 nan 0.000 0.534 402 K N -0.403 120.124 120.400 0.212 0.000 2.358 402 K HA 0.115 4.436 4.320 0.001 0.000 0.200 402 K C 0.525 177.175 176.600 0.083 0.000 1.030 402 K CA 0.036 56.399 56.287 0.127 0.000 1.097 402 K CB 0.191 32.753 32.500 0.103 0.000 0.862 402 K HN 0.017 nan 8.250 nan 0.000 0.534 403 S N 1.388 117.136 115.700 0.079 0.000 2.531 403 S HA 0.053 4.524 4.470 0.001 0.000 0.279 403 S C 0.388 175.016 174.600 0.046 0.000 1.305 403 S CA -0.282 57.953 58.200 0.057 0.000 1.058 403 S CB 0.933 64.166 63.200 0.056 0.000 0.899 403 S HN 0.392 nan 8.310 nan 0.000 0.493 404 E N 2.407 122.630 120.200 0.037 0.000 2.463 404 E HA 0.048 4.398 4.350 0.001 0.000 0.193 404 E C -0.165 176.453 176.600 0.031 0.000 1.041 404 E CA -0.050 56.367 56.400 0.028 0.000 0.879 404 E CB 0.301 30.013 29.700 0.021 0.000 0.997 404 E HN 0.582 nan 8.360 nan 0.000 0.478 405 T N 1.699 116.276 114.554 0.037 0.000 2.831 405 T HA 0.015 4.366 4.350 0.001 0.000 0.291 405 T C 0.257 174.988 174.700 0.052 0.000 0.981 405 T CA 0.027 62.150 62.100 0.039 0.000 1.174 405 T CB 0.807 69.698 68.868 0.037 0.000 0.929 405 T HN -0.157 nan 8.240 nan 0.000 0.532 406 V N 5.577 125.519 119.914 0.046 0.000 2.508 406 V HA 0.167 4.287 4.120 0.001 0.000 0.281 406 V C 1.225 177.364 176.094 0.076 0.000 1.041 406 V CA 0.077 62.413 62.300 0.059 0.000 1.016 406 V CB 0.888 32.735 31.823 0.041 0.000 0.984 406 V HN 0.897 nan 8.190 nan 0.000 0.478 407 V N 1.561 121.551 119.914 0.127 0.000 3.411 407 V HA 0.551 4.671 4.120 0.001 0.000 0.287 407 V C 0.746 176.935 176.094 0.157 0.000 1.543 407 V CA 0.496 62.863 62.300 0.111 0.000 1.028 407 V CB 0.023 31.890 31.823 0.073 0.000 0.840 407 V HN 0.772 nan 8.190 nan 0.000 0.435 408 G N 0.284 109.248 108.800 0.272 0.000 2.488 408 G HA2 0.489 4.449 3.960 0.001 0.000 0.318 408 G HA3 0.489 4.449 3.960 0.001 0.000 0.318 408 G C 0.380 175.369 174.900 0.149 0.000 1.188 408 G CA -0.630 44.659 45.100 0.314 0.000 0.944 408 G HN 0.168 nan 8.290 nan 0.000 0.495 409 R N -0.443 120.132 120.500 0.124 0.000 2.105 409 R HA -0.053 4.287 4.340 0.001 0.000 0.239 409 R C 0.216 176.546 176.300 0.049 0.000 1.135 409 R CA 1.341 57.482 56.100 0.069 0.000 0.967 409 R CB 0.140 30.475 30.300 0.058 0.000 0.861 409 R HN 0.394 nan 8.270 nan 0.000 0.442 410 D N -1.034 119.393 120.400 0.045 0.000 2.615 410 D HA 0.171 4.812 4.640 0.001 0.000 0.236 410 D C 0.680 176.982 176.300 0.002 0.000 1.233 410 D CA 0.363 54.371 54.000 0.014 0.000 0.829 410 D CB 0.936 41.735 40.800 -0.002 0.000 1.024 410 D HN 0.397 nan 8.370 nan 0.000 0.490 411 G N 1.082 109.894 108.800 0.020 0.000 2.157 411 G HA2 -0.286 3.674 3.960 0.001 0.000 0.239 411 G HA3 -0.286 3.674 3.960 0.001 0.000 0.239 411 G C 0.106 175.004 174.900 -0.004 0.000 0.982 411 G CA -0.393 44.714 45.100 0.011 0.000 0.650 411 G HN 0.317 nan 8.290 nan 0.000 0.527 412 E N 1.687 121.874 120.200 -0.021 0.000 2.413 412 E HA 0.456 4.807 4.350 0.001 0.000 0.263 412 E C 1.130 177.746 176.600 0.026 0.000 1.015 412 E CA 0.703 57.037 56.400 -0.110 0.000 0.916 412 E CB 0.588 30.039 29.700 -0.415 0.000 0.947 412 E HN 0.512 nan 8.360 nan 0.000 0.440 413 T N -0.746 113.802 114.554 -0.010 0.000 2.902 413 T HA 0.319 4.669 4.350 0.001 0.000 0.280 413 T C 1.366 176.167 174.700 0.169 0.000 0.992 413 T CA -0.719 61.422 62.100 0.069 0.000 1.015 413 T CB 0.607 69.490 68.868 0.024 0.000 1.044 413 T HN 0.423 nan 8.240 nan 0.000 0.520 414 I N 1.235 121.901 120.570 0.161 0.000 2.151 414 I HA -0.104 4.067 4.170 0.001 0.000 0.243 414 I C 2.848 179.023 176.117 0.098 0.000 1.080 414 I CA 1.864 63.260 61.300 0.159 0.000 1.339 414 I CB -0.924 37.123 38.000 0.079 0.000 1.039 414 I HN 0.953 nan 8.210 nan 0.000 0.409 415 G N 0.284 109.113 108.800 0.049 0.000 2.422 415 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 415 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 415 G C 1.248 176.143 174.900 -0.008 0.000 1.146 415 G CA 0.931 46.043 45.100 0.021 0.000 0.769 415 G HN 0.294 nan 8.290 nan 0.000 0.547 416 D N 0.440 120.813 120.400 -0.045 0.000 2.104 416 D HA -0.091 4.550 4.640 0.001 0.000 0.194 416 D C 2.128 178.300 176.300 -0.213 0.000 0.994 416 D CA 0.696 54.598 54.000 -0.162 0.000 0.830 416 D CB -0.394 40.234 40.800 -0.287 0.000 0.959 416 D HN 0.328 nan 8.370 nan 0.000 0.452 417 F N 0.677 120.577 119.950 -0.084 0.000 2.186 417 F HA -0.130 4.398 4.527 0.001 0.000 0.299 417 F C 2.603 178.348 175.800 -0.091 0.000 1.090 417 F CA 0.507 58.461 58.000 -0.077 0.000 1.307 417 F CB -0.505 38.519 39.000 0.040 0.000 1.019 417 F HN 0.045 nan 8.300 nan 0.000 0.489 418 C N -0.050 119.260 119.300 0.017 0.000 2.453 418 C HA -0.150 4.310 4.460 0.001 0.000 0.277 418 C C 2.652 177.650 174.990 0.012 0.000 1.262 418 C CA 0.932 59.833 59.018 -0.195 0.000 1.718 418 C CB -1.099 26.099 27.740 -0.903 0.000 2.031 418 C HN 0.456 nan 8.230 nan 0.000 0.480 419 N N 0.744 119.477 118.700 0.055 0.000 2.244 419 N HA -0.129 4.611 4.740 0.001 0.000 0.183 419 N C 1.813 177.352 175.510 0.049 0.000 1.016 419 N CA 0.923 54.079 53.050 0.177 0.000 0.866 419 N CB -0.375 38.189 38.487 0.128 0.000 0.980 419 N HN 0.645 nan 8.380 nan 0.000 0.430 420 K N 0.282 120.617 120.400 -0.108 0.000 2.007 420 K HA -0.058 4.263 4.320 0.001 0.000 0.206 420 K C 1.443 177.891 176.600 -0.252 0.000 1.047 420 K CA 1.006 57.141 56.287 -0.254 0.000 0.937 420 K CB -0.109 32.090 32.500 -0.502 0.000 0.718 420 K HN -0.062 nan 8.250 nan 0.000 0.438 421 F N -0.071 119.764 119.950 -0.193 0.000 2.456 421 F HA 0.055 4.583 4.527 0.001 0.000 0.298 421 F C 1.061 176.625 175.800 -0.393 0.000 1.104 421 F CA 0.529 58.311 58.000 -0.364 0.000 1.435 421 F CB 0.145 38.785 39.000 -0.599 0.000 1.078 421 F HN -0.033 nan 8.300 nan 0.000 0.546 422 F N -0.197 119.906 119.950 0.255 0.000 2.639 422 F HA 0.446 4.973 4.527 0.001 0.000 0.300 422 F C 1.164 177.061 175.800 0.161 0.000 1.109 422 F CA -0.968 57.168 58.000 0.227 0.000 1.335 422 F CB -1.275 37.911 39.000 0.310 0.000 1.014 422 F HN -0.215 nan 8.300 nan 0.000 0.537 423 A N 0.251 123.199 122.820 0.214 0.000 2.406 423 A HA 0.701 5.021 4.320 0.001 0.000 0.243 423 A C 0.623 178.280 177.584 0.123 0.000 1.082 423 A CA 0.672 52.785 52.037 0.127 0.000 0.786 423 A CB 0.255 19.286 19.000 0.052 0.000 1.029 423 A HN 0.407 nan 8.150 nan 0.000 0.495 424 A N 0.233 123.103 122.820 0.083 0.000 2.686 424 A HA 0.803 5.123 4.320 0.001 0.000 0.178 424 A C 0.761 178.380 177.584 0.058 0.000 1.076 424 A CA 0.346 52.435 52.037 0.086 0.000 1.681 424 A CB -0.611 18.457 19.000 0.114 0.000 2.250 424 A HN 2.284 nan 8.150 nan 0.000 0.846 425 A N 0.404 123.262 122.820 0.064 0.000 2.386 425 A HA 0.545 4.865 4.320 0.001 0.000 0.248 425 A C -1.647 175.953 177.584 0.026 0.000 1.082 425 A CA -0.576 51.493 52.037 0.055 0.000 0.789 425 A CB -0.525 18.524 19.000 0.082 0.000 1.025 425 A HN 0.330 nan 8.150 nan 0.000 0.490 426 P HA -0.064 nan 4.420 nan 0.000 0.228 426 P C 1.162 178.462 177.300 -0.000 0.000 1.151 426 P CA 1.458 64.562 63.100 0.007 0.000 0.770 426 P CB 0.076 31.783 31.700 0.012 0.000 0.786 427 T N -1.699 112.868 114.554 0.022 0.000 3.160 427 T HA 0.044 4.394 4.350 0.001 0.000 0.257 427 T C 0.553 175.229 174.700 -0.038 0.000 1.147 427 T CA 0.142 62.266 62.100 0.041 0.000 1.064 427 T CB -0.780 68.163 68.868 0.124 0.000 0.949 427 T HN 0.234 nan 8.240 nan 0.000 0.526 428 C N 0.682 119.876 119.300 -0.176 0.000 3.080 428 C HA 0.861 5.321 4.460 0.001 0.000 0.307 428 C C 0.439 175.288 174.990 -0.235 0.000 1.311 428 C CA -0.889 57.887 59.018 -0.404 0.000 1.533 428 C CB 0.989 28.128 27.740 -1.002 0.000 1.970 428 C HN 0.410 nan 8.230 nan 0.000 0.467 429 T N -1.252 113.171 114.554 -0.218 0.000 2.849 429 T HA 0.348 4.698 4.350 0.001 0.000 0.284 429 T C 1.003 175.634 174.700 -0.116 0.000 1.004 429 T CA 0.313 62.341 62.100 -0.120 0.000 1.021 429 T CB 0.730 69.552 68.868 -0.077 0.000 1.013 429 T HN 0.790 nan 8.240 nan 0.000 0.527 430 T N 0.397 114.938 114.554 -0.023 0.000 2.699 430 T HA -0.154 4.197 4.350 0.001 0.000 0.268 430 T C 1.705 176.398 174.700 -0.012 0.000 1.036 430 T CA 1.838 63.965 62.100 0.045 0.000 1.147 430 T CB -0.415 68.556 68.868 0.173 0.000 0.862 430 T HN 0.857 nan 8.240 nan 0.000 0.446 431 E N 0.766 120.944 120.200 -0.037 0.000 2.110 431 E HA -0.185 4.165 4.350 0.001 0.000 0.193 431 E C 2.064 178.606 176.600 -0.097 0.000 0.988 431 E CA 1.101 57.446 56.400 -0.092 0.000 0.804 431 E CB -0.003 29.663 29.700 -0.056 0.000 0.745 431 E HN 0.592 nan 8.360 nan 0.000 0.458 432 E N 0.259 120.392 120.200 -0.111 0.000 2.051 432 E HA -0.208 4.143 4.350 0.001 0.000 0.192 432 E C 2.269 178.840 176.600 -0.050 0.000 0.991 432 E CA 0.949 57.285 56.400 -0.107 0.000 0.799 432 E CB -0.111 29.442 29.700 -0.244 0.000 0.748 432 E HN 0.135 nan 8.360 nan 0.000 0.449 433 R N 0.311 120.714 120.500 -0.161 0.000 2.083 433 R HA -0.162 4.178 4.340 0.001 0.000 0.237 433 R C 2.209 178.546 176.300 0.063 0.000 1.137 433 R CA 1.581 57.708 56.100 0.045 0.000 0.951 433 R CB -0.001 30.299 30.300 -0.000 0.000 0.851 433 R HN 0.121 nan 8.270 nan 0.000 0.434 434 M N 0.273 119.845 119.600 -0.046 0.000 2.159 434 M HA -0.130 4.350 4.480 0.001 0.000 0.263 434 M C 2.112 178.371 176.300 -0.068 0.000 1.063 434 M CA 1.540 56.765 55.300 -0.124 0.000 1.110 434 M CB -0.919 31.459 32.600 -0.370 0.000 1.374 434 M HN 0.176 nan 8.290 nan 0.000 0.411 435 R N -0.625 119.856 120.500 -0.032 0.000 2.081 435 R HA -0.101 4.239 4.340 0.001 0.000 0.235 435 R C 2.361 178.711 176.300 0.083 0.000 1.131 435 R CA 1.293 57.401 56.100 0.012 0.000 0.960 435 R CB -0.519 29.791 30.300 0.018 0.000 0.856 435 R HN 0.249 nan 8.270 nan 0.000 0.436 436 V N 0.964 120.952 119.914 0.122 0.000 2.649 436 V HA -0.086 4.035 4.120 0.001 0.000 0.248 436 V C 1.919 178.106 176.094 0.155 0.000 1.054 436 V CA 1.205 63.593 62.300 0.145 0.000 1.073 436 V CB -0.063 31.827 31.823 0.112 0.000 0.699 436 V HN 0.261 nan 8.190 nan 0.000 0.463 437 L N -0.428 120.858 121.223 0.105 0.000 2.083 437 L HA -0.104 4.237 4.340 0.001 0.000 0.209 437 L C 2.834 179.730 176.870 0.044 0.000 1.083 437 L CA 1.281 56.160 54.840 0.065 0.000 0.752 437 L CB -0.665 41.412 42.059 0.030 0.000 0.899 437 L HN 0.211 nan 8.230 nan 0.000 0.433 438 R N -0.441 120.080 120.500 0.036 0.000 2.115 438 R HA -0.143 4.197 4.340 0.001 0.000 0.230 438 R C 2.185 178.512 176.300 0.045 0.000 1.111 438 R CA 1.235 57.347 56.100 0.020 0.000 0.976 438 R CB -0.813 29.490 30.300 0.006 0.000 0.870 438 R HN 0.289 nan 8.270 nan 0.000 0.445 439 F N 1.592 121.534 119.950 -0.014 0.000 2.095 439 F HA -0.183 4.345 4.527 0.001 0.000 0.298 439 F C 2.014 177.803 175.800 -0.018 0.000 1.104 439 F CA 1.408 59.401 58.000 -0.011 0.000 1.232 439 F CB -0.341 38.652 39.000 -0.011 0.000 0.987 439 F HN -0.115 nan 8.300 nan 0.000 0.475 440 L N 0.191 121.386 121.223 -0.045 0.000 2.056 440 L HA -0.202 4.138 4.340 0.001 0.000 0.207 440 L C 2.608 179.379 176.870 -0.165 0.000 1.078 440 L CA 1.852 56.605 54.840 -0.144 0.000 0.749 440 L CB -0.923 41.145 42.059 0.015 0.000 0.901 440 L HN 0.257 nan 8.230 nan 0.000 0.433 441 E N 0.670 120.814 120.200 -0.092 0.000 2.070 441 E HA -0.318 4.032 4.350 0.001 0.000 0.197 441 E C 1.891 178.427 176.600 -0.107 0.000 1.004 441 E CA 1.930 58.286 56.400 -0.073 0.000 0.805 441 E CB -0.062 29.614 29.700 -0.039 0.000 0.744 441 E HN 0.395 nan 8.360 nan 0.000 0.451 442 N N 0.352 118.963 118.700 -0.149 0.000 2.223 442 N HA -0.151 4.589 4.740 0.001 0.000 0.185 442 N C 1.755 177.144 175.510 -0.202 0.000 1.016 442 N CA 1.161 54.121 53.050 -0.149 0.000 0.863 442 N CB -0.096 38.309 38.487 -0.138 0.000 0.983 442 N HN 0.314 nan 8.380 nan 0.000 0.429 443 I N -1.055 119.313 120.570 -0.337 0.000 3.783 443 I HA 0.049 4.219 4.170 0.001 0.000 0.310 443 I C 0.924 176.948 176.117 -0.155 0.000 1.274 443 I CA 0.108 61.233 61.300 -0.292 0.000 1.294 443 I CB 0.113 37.803 38.000 -0.518 0.000 1.051 443 I HN 0.205 nan 8.210 nan 0.000 0.435 444 C N 0.013 119.235 119.300 -0.130 0.000 2.507 444 C HA 0.200 4.661 4.460 0.001 0.000 0.280 444 C C 1.905 176.873 174.990 -0.037 0.000 1.345 444 C CA 0.310 59.293 59.018 -0.058 0.000 1.736 444 C CB -0.300 27.415 27.740 -0.043 0.000 2.060 444 C HN 0.469 nan 8.230 nan 0.000 0.498 445 L N -0.962 120.237 121.223 -0.041 0.000 3.227 445 L HA 0.352 4.692 4.340 0.001 0.000 0.287 445 L C 1.472 178.332 176.870 -0.016 0.000 1.161 445 L CA 0.720 55.550 54.840 -0.018 0.000 1.048 445 L CB -0.798 41.258 42.059 -0.006 0.000 1.541 445 L HN 0.300 nan 8.230 nan 0.000 0.590 446 G N -0.864 107.918 108.800 -0.031 0.000 2.714 446 G HA2 0.418 4.378 3.960 0.001 0.000 0.197 446 G HA3 0.418 4.378 3.960 0.001 0.000 0.197 446 G C 1.176 176.073 174.900 -0.004 0.000 1.449 446 G CA 0.244 45.336 45.100 -0.014 0.000 1.065 446 G HN 0.100 nan 8.290 nan 0.000 0.575 447 A N -0.828 121.999 122.820 0.013 0.000 1.940 447 A HA -0.004 4.316 4.320 0.001 0.000 0.219 447 A C 2.491 180.089 177.584 0.023 0.000 1.176 447 A CA 2.479 54.536 52.037 0.035 0.000 0.631 447 A CB -0.610 18.428 19.000 0.063 0.000 0.814 447 A HN 0.417 nan 8.150 nan 0.000 0.446 448 S N -0.899 114.797 115.700 -0.007 0.000 2.527 448 S HA 0.259 4.729 4.470 0.001 0.000 0.222 448 S C 2.013 176.607 174.600 -0.009 0.000 0.985 448 S CA 0.553 58.748 58.200 -0.008 0.000 0.921 448 S CB -0.101 63.065 63.200 -0.057 0.000 0.772 448 S HN 0.751 nan 8.310 nan 0.000 0.529 449 A N 1.128 123.933 122.820 -0.025 0.000 2.015 449 A HA 0.001 4.322 4.320 0.001 0.000 0.219 449 A C 2.169 179.735 177.584 -0.030 0.000 1.163 449 A CA 0.996 53.018 52.037 -0.025 0.000 0.646 449 A CB -0.703 18.275 19.000 -0.037 0.000 0.806 449 A HN 0.335 nan 8.150 nan 0.000 0.448 450 V N -0.067 119.841 119.914 -0.011 0.000 2.282 450 V HA -0.263 3.858 4.120 0.001 0.000 0.249 450 V C 2.749 178.831 176.094 -0.020 0.000 1.057 450 V CA 2.243 64.537 62.300 -0.010 0.000 1.032 450 V CB -1.398 30.428 31.823 0.005 0.000 0.645 450 V HN 0.601 nan 8.190 nan 0.000 0.447 451 G N -2.146 106.654 108.800 0.000 0.000 2.404 451 G HA2 -0.266 3.694 3.960 0.001 0.000 0.213 451 G HA3 -0.266 3.694 3.960 0.001 0.000 0.213 451 G C 1.578 176.465 174.900 -0.022 0.000 1.189 451 G CA 0.876 45.975 45.100 -0.001 0.000 0.796 451 G HN 0.494 nan 8.290 nan 0.000 0.532 452 Y N 1.273 121.496 120.300 -0.128 0.000 2.242 452 Y HA 0.090 4.640 4.550 0.001 0.000 0.291 452 Y C 2.874 178.608 175.900 -0.276 0.000 1.137 452 Y CA 1.473 59.474 58.100 -0.164 0.000 1.181 452 Y CB 0.053 38.433 38.460 -0.133 0.000 0.989 452 Y HN 0.074 nan 8.280 nan 0.000 0.527 453 R N -1.729 118.559 120.500 -0.354 0.000 2.038 453 R HA 0.042 4.382 4.340 0.001 0.000 0.214 453 R C 2.158 178.205 176.300 -0.422 0.000 1.249 453 R CA 1.501 57.164 56.100 -0.729 0.000 1.025 453 R CB -0.672 29.183 30.300 -0.742 0.000 0.911 453 R HN 0.064 nan 8.270 nan 0.000 0.456 454 T N 1.390 115.844 114.554 -0.167 0.000 2.904 454 T HA -0.092 4.258 4.350 0.001 0.000 0.267 454 T C 1.590 176.261 174.700 -0.048 0.000 1.059 454 T CA 0.904 62.994 62.100 -0.017 0.000 1.137 454 T CB -0.033 68.859 68.868 0.040 0.000 0.879 454 T HN 0.183 nan 8.240 nan 0.000 0.467 455 E N 1.277 121.418 120.200 -0.099 0.000 2.204 455 E HA -0.058 4.292 4.350 0.001 0.000 0.194 455 E C 2.227 178.665 176.600 -0.270 0.000 0.989 455 E CA 0.548 56.874 56.400 -0.124 0.000 0.824 455 E CB -0.099 29.543 29.700 -0.097 0.000 0.756 455 E HN 0.354 nan 8.360 nan 0.000 0.477 456 S N 0.618 116.120 115.700 -0.330 0.000 2.382 456 S HA -0.165 4.305 4.470 0.001 0.000 0.228 456 S C 1.776 176.186 174.600 -0.317 0.000 1.027 456 S CA 1.340 59.274 58.200 -0.443 0.000 0.991 456 S CB -0.205 62.727 63.200 -0.446 0.000 0.823 456 S HN 0.244 nan 8.310 nan 0.000 0.469 457 M N 1.102 120.584 119.600 -0.197 0.000 2.067 457 M HA -0.072 4.408 4.480 0.001 0.000 0.260 457 M C 1.473 177.528 176.300 -0.408 0.000 1.069 457 M CA 1.859 56.978 55.300 -0.301 0.000 1.117 457 M CB -0.338 32.038 32.600 -0.373 0.000 1.334 457 M HN 0.250 nan 8.290 nan 0.000 0.407 458 H N -1.193 117.805 119.070 -0.119 0.000 2.885 458 H HA 0.390 4.947 4.556 0.001 0.000 0.260 458 H C 0.582 175.848 175.328 -0.104 0.000 0.985 458 H CA 0.426 56.407 56.048 -0.111 0.000 1.210 458 H CB -0.565 29.120 29.762 -0.128 0.000 1.466 458 H HN 0.393 nan 8.280 nan 0.000 0.493 459 G N 0.727 109.504 108.800 -0.039 0.000 2.265 459 G HA2 0.206 4.166 3.960 0.001 0.000 0.240 459 G HA3 0.206 4.166 3.960 0.001 0.000 0.240 459 G C 0.788 175.719 174.900 0.051 0.000 1.270 459 G CA 0.493 45.591 45.100 -0.003 0.000 0.901 459 G HN 0.458 nan 8.290 nan 0.000 0.507 460 A N 0.998 123.848 122.820 0.051 0.000 2.799 460 A HA 0.359 4.679 4.320 0.001 0.000 0.287 460 A C 1.544 179.159 177.584 0.051 0.000 1.484 460 A CA 1.590 53.649 52.037 0.037 0.000 0.813 460 A CB -1.423 17.520 19.000 -0.094 0.000 1.009 460 A HN 3.142 nan 8.150 nan 0.000 0.545 461 G N -2.084 106.753 108.800 0.062 0.000 2.906 461 G HA2 0.402 4.362 3.960 0.001 0.000 0.686 461 G HA3 0.402 4.362 3.960 0.001 0.000 0.686 461 G C -0.279 174.649 174.900 0.046 0.000 1.170 461 G CA 0.032 45.166 45.100 0.057 0.000 0.775 461 G HN 1.746 nan 8.290 nan 0.000 0.630 462 S N 3.862 119.616 115.700 0.090 0.000 2.576 462 S HA 0.379 4.849 4.470 0.001 0.000 0.272 462 S C -0.577 174.013 174.600 -0.016 0.000 1.352 462 S CA -0.105 58.141 58.200 0.076 0.000 1.021 462 S CB 1.002 64.303 63.200 0.169 0.000 0.887 462 S HN 0.599 nan 8.310 nan 0.000 0.542 463 P HA -0.175 nan 4.420 nan 0.000 0.216 463 P C 1.430 178.701 177.300 -0.047 0.000 1.150 463 P CA 1.086 64.138 63.100 -0.080 0.000 0.843 463 P CB 0.119 31.752 31.700 -0.111 0.000 0.787 464 Q N 0.049 119.832 119.800 -0.028 0.000 2.226 464 Q HA -0.084 4.256 4.340 0.001 0.000 0.204 464 Q C 2.044 178.037 176.000 -0.011 0.000 0.975 464 Q CA 1.680 57.472 55.803 -0.019 0.000 0.866 464 Q CB -1.242 27.491 28.738 -0.009 0.000 0.915 464 Q HN 0.146 nan 8.270 nan 0.000 0.440 465 A N -0.131 122.688 122.820 -0.002 0.000 1.908 465 A HA -0.268 4.053 4.320 0.001 0.000 0.218 465 A C 1.981 179.562 177.584 -0.005 0.000 1.181 465 A CA 1.788 53.828 52.037 0.005 0.000 0.627 465 A CB -0.518 18.493 19.000 0.018 0.000 0.818 465 A HN 0.488 nan 8.150 nan 0.000 0.445 466 Q N -0.539 119.251 119.800 -0.017 0.000 2.123 466 Q HA -0.025 4.315 4.340 0.001 0.000 0.199 466 Q C 2.226 178.210 176.000 -0.026 0.000 0.966 466 Q CA 1.360 57.149 55.803 -0.024 0.000 0.845 466 Q CB -0.189 28.527 28.738 -0.038 0.000 0.907 466 Q HN 0.641 nan 8.270 nan 0.000 0.439 467 R N 0.177 120.660 120.500 -0.029 0.000 2.091 467 R HA -0.101 4.239 4.340 0.001 0.000 0.238 467 R C 2.178 178.467 176.300 -0.020 0.000 1.136 467 R CA 1.361 57.445 56.100 -0.027 0.000 0.959 467 R CB -0.492 29.790 30.300 -0.030 0.000 0.856 467 R HN 0.278 nan 8.270 nan 0.000 0.437 468 I N 0.409 120.970 120.570 -0.015 0.000 2.208 468 I HA -0.302 3.868 4.170 0.001 0.000 0.245 468 I C 2.256 178.366 176.117 -0.011 0.000 1.097 468 I CA 1.160 62.454 61.300 -0.011 0.000 1.363 468 I CB -0.128 37.869 38.000 -0.005 0.000 1.051 468 I HN 0.153 nan 8.210 nan 0.000 0.413 469 M N -0.266 119.328 119.600 -0.011 0.000 2.254 469 M HA -0.066 4.415 4.480 0.001 0.000 0.265 469 M C 2.381 178.672 176.300 -0.015 0.000 1.066 469 M CA 1.576 56.870 55.300 -0.011 0.000 1.123 469 M CB -0.861 31.733 32.600 -0.009 0.000 1.388 469 M HN 0.192 nan 8.290 nan 0.000 0.425 470 I N 0.219 120.778 120.570 -0.018 0.000 2.226 470 I HA -0.269 3.901 4.170 0.001 0.000 0.245 470 I C 2.531 178.638 176.117 -0.017 0.000 1.100 470 I CA 1.220 62.508 61.300 -0.019 0.000 1.374 470 I CB -0.552 37.433 38.000 -0.024 0.000 1.057 470 I HN 0.206 nan 8.210 nan 0.000 0.413 471 A N 0.829 123.639 122.820 -0.016 0.000 1.902 471 A HA -0.185 4.135 4.320 0.001 0.000 0.217 471 A C 2.405 179.980 177.584 -0.014 0.000 1.181 471 A CA 1.390 53.419 52.037 -0.014 0.000 0.623 471 A CB -0.517 18.475 19.000 -0.013 0.000 0.818 471 A HN 0.310 nan 8.150 nan 0.000 0.443 472 R N -0.726 119.766 120.500 -0.014 0.000 2.115 472 R HA -0.102 4.238 4.340 0.001 0.000 0.230 472 R C 1.985 178.276 176.300 -0.016 0.000 1.111 472 R CA 1.543 57.635 56.100 -0.014 0.000 0.976 472 R CB -0.220 30.072 30.300 -0.013 0.000 0.870 472 R HN 0.670 nan 8.270 nan 0.000 0.445 473 Q N -0.791 119.000 119.800 -0.016 0.000 2.392 473 Q HA 0.068 4.408 4.340 0.001 0.000 0.203 473 Q C 1.765 177.755 176.000 -0.017 0.000 0.917 473 Q CA 0.439 56.232 55.803 -0.017 0.000 0.939 473 Q CB 0.602 29.331 28.738 -0.015 0.000 1.063 473 Q HN 0.380 nan 8.270 nan 0.000 0.516 474 G N 1.036 109.826 108.800 -0.016 0.000 2.559 474 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 474 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 474 G C 0.430 175.322 174.900 -0.014 0.000 1.126 474 G CA -0.047 45.045 45.100 -0.014 0.000 0.778 474 G HN 0.320 nan 8.290 nan 0.000 0.543 475 N N -1.052 117.638 118.700 -0.016 0.000 2.725 475 N HA -0.179 4.562 4.740 0.001 0.000 0.251 475 N C 1.057 176.559 175.510 -0.013 0.000 1.031 475 N CA 0.715 53.755 53.050 -0.016 0.000 0.720 475 N CB -1.019 37.458 38.487 -0.017 0.000 0.930 475 N HN 0.423 nan 8.380 nan 0.000 0.543 476 I N 0.326 120.889 120.570 -0.012 0.000 2.439 476 I HA -0.096 4.074 4.170 0.001 0.000 0.251 476 I C 1.708 177.819 176.117 -0.010 0.000 1.139 476 I CA 1.311 62.604 61.300 -0.011 0.000 1.438 476 I CB 0.088 38.082 38.000 -0.010 0.000 1.085 476 I HN 0.177 nan 8.210 nan 0.000 0.427 477 N N 1.043 119.736 118.700 -0.011 0.000 2.270 477 N HA -0.040 4.700 4.740 0.001 0.000 0.181 477 N C 1.895 177.399 175.510 -0.010 0.000 1.016 477 N CA 1.281 54.325 53.050 -0.010 0.000 0.870 477 N CB -0.409 38.072 38.487 -0.011 0.000 0.979 477 N HN 0.478 nan 8.380 nan 0.000 0.431 478 A N 1.607 124.420 122.820 -0.011 0.000 1.930 478 A HA -0.114 4.206 4.320 0.001 0.000 0.217 478 A C 2.101 179.679 177.584 -0.009 0.000 1.175 478 A CA 1.239 53.269 52.037 -0.011 0.000 0.627 478 A CB -0.295 18.697 19.000 -0.013 0.000 0.815 478 A HN 0.225 nan 8.150 nan 0.000 0.443 479 K N -0.074 120.321 120.400 -0.009 0.000 2.148 479 K HA -0.116 4.205 4.320 0.001 0.000 0.204 479 K C 1.926 178.522 176.600 -0.006 0.000 1.050 479 K CA 1.468 57.751 56.287 -0.007 0.000 0.942 479 K CB -0.138 32.358 32.500 -0.007 0.000 0.724 479 K HN 0.434 nan 8.250 nan 0.000 0.446 480 K N 0.828 121.224 120.400 -0.007 0.000 2.097 480 K HA -0.123 4.197 4.320 0.001 0.000 0.206 480 K C 1.898 178.495 176.600 -0.006 0.000 1.049 480 K CA 1.074 57.358 56.287 -0.006 0.000 0.933 480 K CB 0.081 32.577 32.500 -0.007 0.000 0.717 480 K HN 0.094 nan 8.250 nan 0.000 0.442 481 E N 0.979 121.175 120.200 -0.007 0.000 2.150 481 E HA -0.143 4.207 4.350 0.001 0.000 0.193 481 E C 2.061 178.658 176.600 -0.006 0.000 0.985 481 E CA 0.899 57.295 56.400 -0.006 0.000 0.814 481 E CB -0.164 29.532 29.700 -0.007 0.000 0.752 481 E HN 0.340 nan 8.360 nan 0.000 0.466 482 L N 0.438 121.657 121.223 -0.006 0.000 2.046 482 L HA -0.145 4.195 4.340 0.001 0.000 0.208 482 L C 2.548 179.415 176.870 -0.004 0.000 1.077 482 L CA 1.213 56.050 54.840 -0.005 0.000 0.747 482 L CB -0.588 41.469 42.059 -0.004 0.000 0.896 482 L HN 0.052 nan 8.230 nan 0.000 0.432 483 A N 0.120 122.938 122.820 -0.004 0.000 1.898 483 A HA -0.185 4.135 4.320 0.001 0.000 0.216 483 A C 2.339 179.921 177.584 -0.003 0.000 1.181 483 A CA 1.447 53.483 52.037 -0.003 0.000 0.620 483 A CB -0.306 18.692 19.000 -0.003 0.000 0.819 483 A HN 0.291 nan 8.150 nan 0.000 0.442 484 K N -0.172 120.225 120.400 -0.004 0.000 2.032 484 K HA -0.145 4.175 4.320 0.001 0.000 0.209 484 K C 2.328 178.926 176.600 -0.003 0.000 1.048 484 K CA 1.280 57.565 56.287 -0.004 0.000 0.927 484 K CB -0.376 32.122 32.500 -0.004 0.000 0.712 484 K HN 0.447 nan 8.250 nan 0.000 0.441 485 A N 1.574 124.392 122.820 -0.003 0.000 1.883 485 A HA -0.180 4.140 4.320 0.001 0.000 0.217 485 A C 2.060 179.643 177.584 -0.003 0.000 1.186 485 A CA 1.454 53.489 52.037 -0.003 0.000 0.624 485 A CB -0.497 18.500 19.000 -0.003 0.000 0.822 485 A HN 0.126 nan 8.150 nan 0.000 0.444 486 I N -0.211 120.358 120.570 -0.002 0.000 2.315 486 I HA -0.167 4.004 4.170 0.001 0.000 0.248 486 I C 2.664 178.780 176.117 -0.002 0.000 1.117 486 I CA 1.444 62.743 61.300 -0.002 0.000 1.404 486 I CB -1.577 36.422 38.000 -0.002 0.000 1.071 486 I HN 0.349 nan 8.210 nan 0.000 0.419 487 A N -0.040 122.779 122.820 -0.002 0.000 2.238 487 A HA 0.347 4.668 4.320 0.001 0.000 0.208 487 A C 1.826 179.409 177.584 -0.002 0.000 1.177 487 A CA 0.847 52.883 52.037 -0.002 0.000 0.804 487 A CB -0.623 18.375 19.000 -0.002 0.000 0.823 487 A HN 0.578 nan 8.150 nan 0.000 0.482 488 G N -0.914 107.885 108.800 -0.002 0.000 2.132 488 G HA2 -0.198 3.763 3.960 0.001 0.000 0.228 488 G HA3 -0.198 3.763 3.960 0.001 0.000 0.228 488 G C -0.028 174.870 174.900 -0.002 0.000 1.000 488 G CA 0.182 45.280 45.100 -0.002 0.000 0.693 488 G HN 0.445 nan 8.290 nan 0.000 0.515 489 I N 0.645 121.213 120.570 -0.003 0.000 2.331 489 I HA 0.305 4.475 4.170 0.001 0.000 0.292 489 I C 1.131 177.247 176.117 -0.003 0.000 0.998 489 I CA -0.743 60.555 61.300 -0.003 0.000 1.267 489 I CB 1.256 39.254 38.000 -0.003 0.000 1.386 489 I HN 0.023 nan 8.210 nan 0.000 0.476 490 K N 0.000 120.398 120.400 -0.003 0.000 2.780 490 K HA 0.000 4.320 4.320 0.001 0.000 0.191 490 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 490 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 490 K HN 0.000 nan 8.250 nan 0.000 0.543