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 1ay5_1_A DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF RADPRQGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.305 176.300 0.009 0.000 1.140 5 M CA 0.000 55.305 55.300 0.008 0.000 0.988 5 M CB 0.000 32.605 32.600 0.008 0.000 1.302 6 L N 1.738 122.967 121.223 0.009 0.000 2.450 6 L HA 0.085 4.425 4.340 0.000 0.000 0.224 6 L C 2.197 179.072 176.870 0.009 0.000 1.149 6 L CA 1.466 56.312 54.840 0.010 0.000 0.816 6 L CB -0.735 41.329 42.059 0.009 0.000 0.932 6 L HN 0.710 nan 8.230 nan 0.000 0.449 7 G N -0.153 108.652 108.800 0.008 0.000 2.650 7 G HA2 -0.160 3.800 3.960 0.000 0.000 0.214 7 G HA3 -0.160 3.800 3.960 0.000 0.000 0.214 7 G C 0.879 175.783 174.900 0.007 0.000 1.136 7 G CA 0.024 45.128 45.100 0.007 0.000 0.789 7 G HN 0.455 nan 8.290 nan 0.000 0.536 8 N N -0.143 118.562 118.700 0.008 0.000 2.327 8 N HA 0.250 4.990 4.740 0.000 0.000 0.231 8 N C -0.665 174.852 175.510 0.011 0.000 1.130 8 N CA -0.366 52.689 53.050 0.009 0.000 0.845 8 N CB 0.662 39.154 38.487 0.008 0.000 1.073 8 N HN 0.093 nan 8.380 nan 0.000 0.496 9 L N 1.464 122.694 121.223 0.012 0.000 2.260 9 L HA 0.210 4.550 4.340 0.000 0.000 0.289 9 L C 0.276 177.155 176.870 0.014 0.000 1.057 9 L CA -0.565 54.284 54.840 0.015 0.000 0.811 9 L CB 0.550 42.618 42.059 0.015 0.000 1.184 9 L HN 0.022 nan 8.230 nan 0.000 0.429 10 K N 7.284 127.695 120.400 0.018 0.000 2.472 10 K HA 0.133 4.453 4.320 0.000 0.000 0.280 10 K C -2.105 174.503 176.600 0.014 0.000 1.028 10 K CA -1.090 55.207 56.287 0.016 0.000 1.045 10 K CB 0.448 32.961 32.500 0.021 0.000 0.902 10 K HN 0.411 nan 8.250 nan 0.000 0.478 11 P HA -0.014 nan 4.420 nan 0.000 0.266 11 P C -1.134 176.168 177.300 0.003 0.000 1.215 11 P CA -0.056 63.047 63.100 0.005 0.000 0.763 11 P CB 0.898 32.600 31.700 0.003 0.000 0.806 12 Q N 2.099 121.898 119.800 -0.001 0.000 2.274 12 Q HA 0.507 4.847 4.340 0.000 0.000 0.256 12 Q C 0.076 176.067 176.000 -0.015 0.000 0.927 12 Q CA -0.279 55.519 55.803 -0.009 0.000 0.939 12 Q CB 1.042 29.770 28.738 -0.017 0.000 1.201 12 Q HN 0.562 nan 8.270 nan 0.000 0.426 13 A N 4.755 127.565 122.820 -0.017 0.000 2.462 13 A HA 0.446 4.766 4.320 0.000 0.000 0.243 13 A C -1.830 175.738 177.584 -0.027 0.000 1.076 13 A CA -0.919 51.106 52.037 -0.019 0.000 0.773 13 A CB -0.536 18.452 19.000 -0.020 0.000 1.010 13 A HN 0.600 nan 8.150 nan 0.000 0.493 14 P HA 0.129 nan 4.420 nan 0.000 0.271 14 P C 0.551 177.832 177.300 -0.031 0.000 1.218 14 P CA -0.430 62.656 63.100 -0.023 0.000 0.780 14 P CB 0.576 32.268 31.700 -0.012 0.000 0.901 15 D N 1.533 121.911 120.400 -0.036 0.000 2.339 15 D HA -0.294 4.346 4.640 0.000 0.000 0.189 15 D C 1.371 177.643 176.300 -0.046 0.000 1.022 15 D CA 2.122 56.094 54.000 -0.047 0.000 0.884 15 D CB 0.161 40.940 40.800 -0.035 0.000 0.916 15 D HN 0.500 nan 8.370 nan 0.000 0.453 16 K N -2.452 117.932 120.400 -0.026 0.000 3.114 16 K HA -0.152 4.168 4.320 0.000 0.000 0.348 16 K C 1.590 178.188 176.600 -0.004 0.000 0.663 16 K CA 1.176 57.453 56.287 -0.016 0.000 1.509 16 K CB -1.725 30.758 32.500 -0.029 0.000 1.062 16 K HN 0.237 nan 8.250 nan 0.000 0.524 17 I N 1.220 121.784 120.570 -0.010 0.000 2.118 17 I HA -0.310 3.860 4.170 0.000 0.000 0.241 17 I C 2.207 178.330 176.117 0.010 0.000 1.070 17 I CA 1.673 62.974 61.300 0.001 0.000 1.327 17 I CB -0.402 37.599 38.000 0.001 0.000 1.034 17 I HN 0.228 nan 8.210 nan 0.000 0.405 18 L N 0.926 122.153 121.223 0.007 0.000 2.081 18 L HA -0.243 4.097 4.340 0.000 0.000 0.212 18 L C 2.797 179.682 176.870 0.024 0.000 1.080 18 L CA 2.371 57.219 54.840 0.013 0.000 0.754 18 L CB -1.320 40.744 42.059 0.008 0.000 0.893 18 L HN 0.303 nan 8.230 nan 0.000 0.433 19 A N -0.575 122.260 122.820 0.024 0.000 1.883 19 A HA -0.221 4.099 4.320 0.000 0.000 0.217 19 A C 2.204 179.825 177.584 0.062 0.000 1.186 19 A CA 1.506 53.565 52.037 0.037 0.000 0.624 19 A CB -0.789 18.230 19.000 0.031 0.000 0.822 19 A HN 0.391 nan 8.150 nan 0.000 0.444 20 L N -0.566 120.697 121.223 0.066 0.000 2.083 20 L HA -0.142 4.198 4.340 0.000 0.000 0.209 20 L C 2.459 179.387 176.870 0.096 0.000 1.083 20 L CA 2.182 57.086 54.840 0.107 0.000 0.752 20 L CB -0.869 41.244 42.059 0.090 0.000 0.899 20 L HN 0.491 nan 8.230 nan 0.000 0.433 21 M N -1.073 118.560 119.600 0.054 0.000 2.159 21 M HA -0.121 4.359 4.480 0.000 0.000 0.263 21 M C 2.106 178.456 176.300 0.083 0.000 1.063 21 M CA 1.697 57.029 55.300 0.054 0.000 1.110 21 M CB -0.849 31.768 32.600 0.028 0.000 1.374 21 M HN 0.312 nan 8.290 nan 0.000 0.411 22 G N 0.030 108.865 108.800 0.058 0.000 2.404 22 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 22 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 22 G C 1.286 176.208 174.900 0.037 0.000 1.174 22 G CA 1.095 46.220 45.100 0.041 0.000 0.780 22 G HN 0.428 nan 8.290 nan 0.000 0.537 23 E N 0.173 120.418 120.200 0.074 0.000 2.070 23 E HA -0.193 4.157 4.350 0.000 0.000 0.197 23 E C 1.970 178.574 176.600 0.008 0.000 1.004 23 E CA 1.205 57.673 56.400 0.114 0.000 0.805 23 E CB -0.564 29.279 29.700 0.239 0.000 0.744 23 E HN 0.349 nan 8.360 nan 0.000 0.451 24 F N 1.002 120.762 119.950 -0.317 0.000 2.031 24 F HA -0.087 4.440 4.527 0.000 0.000 0.295 24 F C 2.367 177.962 175.800 -0.341 0.000 1.133 24 F CA 1.704 59.278 58.000 -0.710 0.000 1.188 24 F CB -0.370 38.234 39.000 -0.660 0.000 0.974 24 F HN -0.055 nan 8.300 nan 0.000 0.473 25 R N 0.690 121.088 120.500 -0.169 0.000 2.170 25 R HA -0.158 4.182 4.340 0.000 0.000 0.242 25 R C 2.041 178.218 176.300 -0.205 0.000 1.145 25 R CA 1.194 57.181 56.100 -0.188 0.000 0.984 25 R CB -1.050 29.245 30.300 -0.009 0.000 0.869 25 R HN 0.477 nan 8.270 nan 0.000 0.455 26 A N 0.211 122.938 122.820 -0.155 0.000 2.021 26 A HA -0.075 4.245 4.320 0.000 0.000 0.216 26 A C 0.569 178.081 177.584 -0.122 0.000 1.163 26 A CA 0.149 52.126 52.037 -0.101 0.000 0.676 26 A CB -0.149 18.827 19.000 -0.040 0.000 0.818 26 A HN 0.252 nan 8.150 nan 0.000 0.453 27 D N 0.892 121.183 120.400 -0.181 0.000 2.426 27 D HA 0.076 4.716 4.640 0.000 0.000 0.261 27 D C -1.230 174.976 176.300 -0.158 0.000 1.245 27 D CA -1.171 52.750 54.000 -0.133 0.000 0.917 27 D CB 0.874 41.601 40.800 -0.122 0.000 1.123 27 D HN 0.188 nan 8.370 nan 0.000 0.508 28 P HA -0.072 nan 4.420 nan 0.000 0.242 28 P C -0.062 177.198 177.300 -0.066 0.000 1.197 28 P CA 0.180 63.234 63.100 -0.075 0.000 0.765 28 P CB 0.300 31.973 31.700 -0.045 0.000 0.936 29 R N 0.745 121.210 120.500 -0.059 0.000 2.489 29 R HA 0.081 4.421 4.340 0.000 0.000 0.287 29 R C 1.685 177.958 176.300 -0.045 0.000 1.053 29 R CA 0.202 56.282 56.100 -0.033 0.000 1.036 29 R CB 0.330 30.633 30.300 0.006 0.000 0.966 29 R HN 0.226 nan 8.270 nan 0.000 0.432 30 Q N 1.175 120.961 119.800 -0.024 0.000 2.167 30 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 30 Q C 1.154 177.156 176.000 0.003 0.000 0.970 30 Q CA 1.334 57.126 55.803 -0.018 0.000 0.855 30 Q CB 0.239 28.972 28.738 -0.009 0.000 0.911 30 Q HN 0.776 nan 8.270 nan 0.000 0.438 31 G N 1.873 110.688 108.800 0.025 0.000 4.125 31 G HA2 0.166 4.126 3.960 0.000 0.000 0.301 31 G HA3 0.166 4.126 3.960 0.000 0.000 0.301 31 G C -0.512 174.449 174.900 0.102 0.000 1.273 31 G CA -0.563 44.571 45.100 0.057 0.000 1.095 31 G HN 0.125 nan 8.290 nan 0.000 0.582 32 K N 0.245 120.707 120.400 0.103 0.000 2.185 32 K HA 0.606 4.926 4.320 0.000 0.000 0.271 32 K C -0.546 176.263 176.600 0.349 0.000 1.013 32 K CA -0.587 55.830 56.287 0.216 0.000 0.943 32 K CB 1.632 34.176 32.500 0.073 0.000 0.998 32 K HN -0.113 nan 8.250 nan 0.000 0.468 33 I N 1.493 122.324 120.570 0.434 0.000 2.693 33 I HA 0.223 4.393 4.170 0.000 0.000 0.303 33 I C -0.997 175.276 176.117 0.260 0.000 1.025 33 I CA -0.755 60.730 61.300 0.308 0.000 1.086 33 I CB 1.532 39.637 38.000 0.175 0.000 1.268 33 I HN 0.806 nan 8.210 nan 0.000 0.440 34 D N 4.540 124.881 120.400 -0.098 0.000 2.408 34 D HA 0.343 4.983 4.640 0.000 0.000 0.261 34 D C -0.196 175.997 176.300 -0.178 0.000 1.190 34 D CA -0.250 53.508 54.000 -0.403 0.000 0.910 34 D CB 0.810 40.892 40.800 -1.196 0.000 1.097 34 D HN 0.150 nan 8.370 nan 0.000 0.522 35 L N 2.939 124.139 121.223 -0.038 0.000 2.653 35 L HA 0.421 4.761 4.340 0.000 0.000 0.231 35 L C 1.986 178.885 176.870 0.048 0.000 1.153 35 L CA 0.279 55.124 54.840 0.009 0.000 0.933 35 L CB 0.338 42.425 42.059 0.047 0.000 1.175 35 L HN 0.600 nan 8.230 nan 0.000 0.473 36 G N -0.864 107.941 108.800 0.009 0.000 3.042 36 G HA2 0.128 4.088 3.960 0.000 0.000 0.212 36 G HA3 0.128 4.088 3.960 0.000 0.000 0.212 36 G C 0.631 175.567 174.900 0.060 0.000 1.166 36 G CA 0.365 45.491 45.100 0.043 0.000 0.767 36 G HN 0.188 nan 8.290 nan 0.000 0.546 37 V N -1.419 118.512 119.914 0.027 0.000 2.901 37 V HA 0.537 4.657 4.120 0.000 0.000 0.307 37 V C 1.314 177.532 176.094 0.206 0.000 1.084 37 V CA 0.395 62.721 62.300 0.044 0.000 1.184 37 V CB 1.171 32.974 31.823 -0.034 0.000 0.941 37 V HN 0.049 nan 8.190 nan 0.000 0.493 38 G N 2.259 111.180 108.800 0.203 0.000 3.159 38 G HA2 0.426 4.386 3.960 0.000 0.000 0.232 38 G HA3 0.426 4.386 3.960 0.000 0.000 0.232 38 G C 0.281 175.353 174.900 0.287 0.000 1.116 38 G CA 0.590 45.939 45.100 0.415 0.000 0.767 38 G HN 1.334 nan 8.290 nan 0.000 0.547 39 V N -2.927 117.031 119.914 0.074 0.000 2.881 39 V HA 0.720 4.840 4.120 0.000 0.000 0.316 39 V C -0.266 175.863 176.094 0.058 0.000 1.070 39 V CA -2.087 60.200 62.300 -0.022 0.000 0.976 39 V CB 1.512 33.083 31.823 -0.419 0.000 1.038 39 V HN 0.141 nan 8.190 nan 0.000 0.446 40 Y N 2.122 122.489 120.300 0.111 0.000 2.411 40 Y HA 0.525 5.075 4.550 0.000 0.000 0.333 40 Y C 0.198 176.152 175.900 0.090 0.000 1.186 40 Y CA 0.136 58.317 58.100 0.135 0.000 1.381 40 Y CB 0.617 39.260 38.460 0.304 0.000 1.273 40 Y HN 0.781 nan 8.280 nan 0.000 0.546 41 K N 5.033 124.898 120.400 -0.891 0.000 2.468 41 K HA 0.211 4.531 4.320 0.000 0.000 0.252 41 K C -1.186 174.883 176.600 -0.885 0.000 0.932 41 K CA -1.031 54.876 56.287 -0.635 0.000 0.794 41 K CB 1.624 33.934 32.500 -0.315 0.000 1.241 41 K HN 0.762 nan 8.250 nan 0.000 0.428 42 D N 1.024 121.147 120.400 -0.462 0.000 2.440 42 D HA 0.163 4.803 4.640 0.000 0.000 0.269 42 D C 1.086 177.297 176.300 -0.148 0.000 1.249 42 D CA -0.362 53.510 54.000 -0.214 0.000 1.055 42 D CB 0.220 41.046 40.800 0.043 0.000 1.104 42 D HN 0.409 nan 8.370 nan 0.000 0.561 43 A N -0.665 122.120 122.820 -0.058 0.000 1.948 43 A HA -0.158 4.162 4.320 0.000 0.000 0.220 43 A C 1.964 179.496 177.584 -0.087 0.000 1.177 43 A CA 2.749 54.753 52.037 -0.054 0.000 0.636 43 A CB -1.558 17.433 19.000 -0.014 0.000 0.815 43 A HN 0.766 nan 8.150 nan 0.000 0.449 44 T N -3.727 110.768 114.554 -0.098 0.000 3.219 44 T HA 0.406 4.756 4.350 0.000 0.000 0.249 44 T C 1.149 175.585 174.700 -0.441 0.000 1.099 44 T CA 0.918 62.905 62.100 -0.188 0.000 0.988 44 T CB -0.463 68.359 68.868 -0.076 0.000 0.999 44 T HN 1.790 nan 8.240 nan 0.000 0.550 45 G N 1.065 109.676 108.800 -0.315 0.000 2.221 45 G HA2 -0.221 3.739 3.960 0.000 0.000 0.265 45 G HA3 -0.221 3.739 3.960 0.000 0.000 0.265 45 G C -0.255 174.438 174.900 -0.344 0.000 1.041 45 G CA 0.235 45.145 45.100 -0.317 0.000 0.807 45 G HN 0.817 nan 8.290 nan 0.000 0.502 46 H N -1.200 117.835 119.070 -0.057 0.000 2.731 46 H HA 0.648 5.204 4.556 0.000 0.000 0.368 46 H C -0.286 175.033 175.328 -0.016 0.000 1.168 46 H CA -0.524 55.510 56.048 -0.023 0.000 1.181 46 H CB 1.798 31.566 29.762 0.009 0.000 1.743 46 H HN 0.092 nan 8.280 nan 0.000 0.547 47 T N 4.583 119.241 114.554 0.174 0.000 3.149 47 T HA 0.185 4.535 4.350 0.000 0.000 0.373 47 T C -2.072 172.762 174.700 0.224 0.000 1.364 47 T CA -1.265 60.947 62.100 0.186 0.000 1.110 47 T CB 0.107 69.042 68.868 0.112 0.000 1.127 47 T HN 0.426 nan 8.240 nan 0.000 0.576 48 P HA 0.332 nan 4.420 nan 0.000 0.273 48 P C -0.428 177.005 177.300 0.221 0.000 1.250 48 P CA -0.541 62.678 63.100 0.198 0.000 0.793 48 P CB 1.146 32.958 31.700 0.187 0.000 1.011 49 I N 1.062 121.742 120.570 0.182 0.000 2.331 49 I HA 0.195 4.365 4.170 0.000 0.000 0.292 49 I C 1.165 177.393 176.117 0.185 0.000 0.998 49 I CA -0.729 60.690 61.300 0.199 0.000 1.267 49 I CB 0.692 38.815 38.000 0.205 0.000 1.386 49 I HN 0.199 nan 8.210 nan 0.000 0.476 50 M N 5.403 125.122 119.600 0.197 0.000 2.252 50 M HA 0.091 4.571 4.480 0.000 0.000 0.329 50 M C 1.412 177.820 176.300 0.179 0.000 1.101 50 M CA 0.403 55.812 55.300 0.181 0.000 1.117 50 M CB 0.423 33.159 32.600 0.226 0.000 1.563 50 M HN 0.572 nan 8.290 nan 0.000 0.445 51 R N 1.856 122.440 120.500 0.141 0.000 2.103 51 R HA -0.187 4.153 4.340 0.000 0.000 0.234 51 R C 2.195 178.593 176.300 0.163 0.000 1.132 51 R CA 1.958 58.135 56.100 0.128 0.000 0.925 51 R CB -0.811 29.538 30.300 0.081 0.000 0.842 51 R HN 0.899 nan 8.270 nan 0.000 0.430 52 A N 0.783 123.704 122.820 0.169 0.000 1.986 52 A HA -0.158 4.162 4.320 0.000 0.000 0.220 52 A C 2.410 180.075 177.584 0.135 0.000 1.171 52 A CA 1.724 53.858 52.037 0.161 0.000 0.640 52 A CB -0.604 18.528 19.000 0.219 0.000 0.811 52 A HN 0.164 nan 8.150 nan 0.000 0.451 53 V N -0.728 119.282 119.914 0.160 0.000 2.307 53 V HA -0.235 3.885 4.120 0.000 0.000 0.245 53 V C 2.505 178.659 176.094 0.101 0.000 1.045 53 V CA 2.012 64.380 62.300 0.113 0.000 1.024 53 V CB -0.913 30.999 31.823 0.149 0.000 0.651 53 V HN 0.790 nan 8.190 nan 0.000 0.449 54 H N 0.414 119.525 119.070 0.068 0.000 2.421 54 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 54 H C 2.176 177.530 175.328 0.044 0.000 1.087 54 H CA 1.716 57.800 56.048 0.059 0.000 1.330 54 H CB 0.196 29.995 29.762 0.061 0.000 1.388 54 H HN 0.410 nan 8.280 nan 0.000 0.526 55 A N 0.558 123.472 122.820 0.157 0.000 1.930 55 A HA 0.082 4.402 4.320 0.000 0.000 0.215 55 A C 2.669 180.267 177.584 0.022 0.000 1.176 55 A CA 1.141 53.238 52.037 0.100 0.000 0.632 55 A CB -0.686 18.375 19.000 0.102 0.000 0.819 55 A HN 0.495 nan 8.150 nan 0.000 0.445 56 A N -0.011 122.808 122.820 -0.000 0.000 1.873 56 A HA -0.140 4.180 4.320 0.000 0.000 0.215 56 A C 1.893 179.429 177.584 -0.081 0.000 1.186 56 A CA 1.524 53.532 52.037 -0.049 0.000 0.616 56 A CB -0.541 18.410 19.000 -0.082 0.000 0.823 56 A HN 0.575 nan 8.150 nan 0.000 0.442 57 E N -0.794 119.348 120.200 -0.098 0.000 2.160 57 E HA -0.256 4.094 4.350 0.000 0.000 0.195 57 E C 2.211 178.771 176.600 -0.067 0.000 0.991 57 E CA 1.318 57.666 56.400 -0.088 0.000 0.810 57 E CB -0.095 29.563 29.700 -0.070 0.000 0.742 57 E HN 0.799 nan 8.360 nan 0.000 0.466 58 Q N 0.681 120.425 119.800 -0.092 0.000 2.049 58 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 58 Q C 2.164 178.153 176.000 -0.018 0.000 0.971 58 Q CA 0.888 56.658 55.803 -0.055 0.000 0.833 58 Q CB 0.136 28.855 28.738 -0.031 0.000 0.896 58 Q HN 0.095 nan 8.270 nan 0.000 0.434 59 R N -0.273 120.218 120.500 -0.015 0.000 2.083 59 R HA -0.136 4.204 4.340 0.000 0.000 0.237 59 R C 2.368 178.666 176.300 -0.003 0.000 1.137 59 R CA 2.017 58.113 56.100 -0.006 0.000 0.951 59 R CB -0.174 30.120 30.300 -0.010 0.000 0.851 59 R HN 0.355 nan 8.270 nan 0.000 0.434 60 M N -0.083 119.511 119.600 -0.011 0.000 2.117 60 M HA -0.188 4.292 4.480 0.000 0.000 0.262 60 M C 2.175 178.493 176.300 0.030 0.000 1.065 60 M CA 1.266 56.574 55.300 0.013 0.000 1.114 60 M CB -0.309 32.291 32.600 0.001 0.000 1.361 60 M HN 0.130 nan 8.290 nan 0.000 0.408 61 L N 0.444 121.681 121.223 0.023 0.000 2.131 61 L HA -0.154 4.186 4.340 0.000 0.000 0.210 61 L C 1.775 178.651 176.870 0.010 0.000 1.092 61 L CA 1.965 56.817 54.840 0.020 0.000 0.759 61 L CB -0.344 41.720 42.059 0.008 0.000 0.903 61 L HN 0.188 nan 8.230 nan 0.000 0.435 62 E N -1.909 118.295 120.200 0.008 0.000 2.447 62 E HA 0.001 4.351 4.350 0.000 0.000 0.195 62 E C 1.676 178.279 176.600 0.006 0.000 1.028 62 E CA 0.941 57.345 56.400 0.006 0.000 0.876 62 E CB 0.204 29.909 29.700 0.007 0.000 0.885 62 E HN 0.656 nan 8.360 nan 0.000 0.500 63 T N -3.056 111.503 114.554 0.009 0.000 2.959 63 T HA 0.180 4.530 4.350 0.000 0.000 0.254 63 T C 0.876 175.583 174.700 0.011 0.000 1.003 63 T CA -0.331 61.775 62.100 0.010 0.000 0.950 63 T CB 0.299 69.174 68.868 0.012 0.000 1.090 63 T HN -0.172 nan 8.240 nan 0.000 0.503 67 T N 0.393 114.888 114.554 -0.099 0.000 2.843 67 T HA 0.636 4.986 4.350 0.000 0.000 0.302 67 T C -1.639 172.934 174.700 -0.211 0.000 1.232 67 T CA -0.607 61.410 62.100 -0.138 0.000 1.009 67 T CB 2.161 70.949 68.868 -0.134 0.000 1.254 67 T HN 0.152 nan 8.240 nan 0.000 0.504 68 K N 1.909 122.164 120.400 -0.242 0.000 2.792 68 K HA 0.261 4.581 4.320 0.000 0.000 0.207 68 K C 0.115 176.494 176.600 -0.368 0.000 1.103 68 K CA -0.350 55.741 56.287 -0.328 0.000 1.048 68 K CB 0.679 33.027 32.500 -0.253 0.000 0.777 68 K HN 0.658 nan 8.250 nan 0.000 0.468 69 T N 0.398 114.749 114.554 -0.338 0.000 2.680 69 T HA 0.008 4.358 4.350 0.000 0.000 0.314 69 T C 0.305 174.753 174.700 -0.420 0.000 1.045 69 T CA 0.067 61.944 62.100 -0.371 0.000 1.025 69 T CB 0.286 69.011 68.868 -0.237 0.000 1.000 69 T HN 0.001 nan 8.240 nan 0.000 0.535 70 Y N 0.601 120.670 120.300 -0.385 0.000 2.620 70 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 70 Y C 0.875 176.476 175.900 -0.500 0.000 1.186 70 Y CA -0.295 57.398 58.100 -0.679 0.000 1.467 70 Y CB -0.323 37.604 38.460 -0.887 0.000 1.262 70 Y HN 0.822 nan 8.280 nan 0.000 0.550 71 A N 2.755 125.410 122.820 -0.274 0.000 3.888 71 A HA 0.759 5.079 4.320 0.000 0.000 0.158 71 A C 0.634 178.324 177.584 0.177 0.000 1.485 71 A CA -0.122 51.898 52.037 -0.029 0.000 1.261 71 A CB -0.610 18.415 19.000 0.041 0.000 1.670 71 A HN 0.796 nan 8.150 nan 0.000 0.661 72 G N -0.899 108.059 108.800 0.263 0.000 2.370 72 G HA2 0.430 4.390 3.960 0.000 0.000 0.272 72 G HA3 0.430 4.390 3.960 0.000 0.000 0.272 72 G C 0.497 175.640 174.900 0.405 0.000 1.208 72 G CA -0.117 45.167 45.100 0.308 0.000 0.856 72 G HN 0.711 nan 8.290 nan 0.000 0.500 73 L N 2.507 123.896 121.223 0.277 0.000 2.079 73 L HA -0.065 4.275 4.340 0.000 0.000 0.210 73 L C 2.445 179.342 176.870 0.045 0.000 1.081 73 L CA 2.599 57.430 54.840 -0.016 0.000 0.752 73 L CB -0.088 41.857 42.059 -0.191 0.000 0.896 73 L HN 0.544 nan 8.230 nan 0.000 0.433 74 S N -1.400 114.354 115.700 0.090 0.000 2.574 74 S HA 0.646 5.116 4.470 0.000 0.000 0.242 74 S C 0.602 175.286 174.600 0.139 0.000 0.982 74 S CA -0.109 58.149 58.200 0.097 0.000 0.977 74 S CB -0.369 62.873 63.200 0.071 0.000 0.814 74 S HN 0.819 nan 8.310 nan 0.000 0.464 75 G N 0.988 109.887 108.800 0.164 0.000 2.592 75 G HA2 0.032 3.992 3.960 0.000 0.000 0.684 75 G HA3 0.032 3.992 3.960 0.000 0.000 0.684 75 G C -1.490 173.512 174.900 0.169 0.000 1.291 75 G CA -1.041 44.156 45.100 0.162 0.000 0.891 75 G HN 0.209 nan 8.290 nan 0.000 0.544 76 E N 0.571 120.867 120.200 0.160 0.000 2.231 76 E HA 0.417 4.768 4.350 0.000 0.000 0.277 76 E C -1.523 175.166 176.600 0.147 0.000 0.999 76 E CA -1.850 54.641 56.400 0.151 0.000 0.827 76 E CB 1.418 31.191 29.700 0.121 0.000 1.101 76 E HN 0.135 nan 8.360 nan 0.000 0.393 77 P HA -0.215 nan 4.420 nan 0.000 0.216 77 P C 1.240 178.571 177.300 0.052 0.000 1.153 77 P CA 1.452 64.594 63.100 0.071 0.000 0.858 77 P CB 0.401 32.135 31.700 0.056 0.000 0.789 78 E N -1.667 118.567 120.200 0.057 0.000 2.077 78 E HA -0.222 4.128 4.350 0.000 0.000 0.193 78 E C 1.808 178.427 176.600 0.030 0.000 0.989 78 E CA 0.868 57.286 56.400 0.030 0.000 0.800 78 E CB -0.513 29.201 29.700 0.023 0.000 0.746 78 E HN 0.104 nan 8.360 nan 0.000 0.452 79 F N 1.590 121.485 119.950 -0.091 0.000 2.084 79 F HA -0.141 4.387 4.527 0.000 0.000 0.296 79 F C 2.252 178.000 175.800 -0.086 0.000 1.111 79 F CA 1.823 59.749 58.000 -0.123 0.000 1.224 79 F CB -0.375 38.539 39.000 -0.144 0.000 0.991 79 F HN 0.018 nan 8.300 nan 0.000 0.471 80 Q N -0.094 119.659 119.800 -0.078 0.000 2.061 80 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 80 Q C 2.177 178.070 176.000 -0.179 0.000 0.984 80 Q CA 2.099 57.812 55.803 -0.151 0.000 0.846 80 Q CB -0.322 28.415 28.738 -0.001 0.000 0.902 80 Q HN 0.174 nan 8.270 nan 0.000 0.421 81 K N 0.820 121.154 120.400 -0.111 0.000 2.025 81 K HA -0.069 4.251 4.320 0.000 0.000 0.207 81 K C 1.859 178.384 176.600 -0.124 0.000 1.049 81 K CA 1.453 57.685 56.287 -0.091 0.000 0.933 81 K CB -0.568 31.903 32.500 -0.048 0.000 0.714 81 K HN 0.186 nan 8.250 nan 0.000 0.438 82 A N 0.580 123.306 122.820 -0.156 0.000 1.902 82 A HA -0.156 4.164 4.320 0.000 0.000 0.217 82 A C 2.188 179.645 177.584 -0.211 0.000 1.181 82 A CA 1.808 53.750 52.037 -0.159 0.000 0.623 82 A CB -0.466 18.438 19.000 -0.160 0.000 0.818 82 A HN 0.300 nan 8.150 nan 0.000 0.443 83 M N -0.770 118.606 119.600 -0.373 0.000 2.077 83 M HA -0.078 4.402 4.480 0.000 0.000 0.261 83 M C 2.420 178.602 176.300 -0.197 0.000 1.070 83 M CA 1.585 56.666 55.300 -0.364 0.000 1.125 83 M CB -1.810 30.401 32.600 -0.649 0.000 1.339 83 M HN 0.481 nan 8.290 nan 0.000 0.409 84 G N 0.163 108.854 108.800 -0.181 0.000 2.469 84 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 84 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 84 G C 1.450 176.308 174.900 -0.071 0.000 1.150 84 G CA 0.963 46.000 45.100 -0.105 0.000 0.763 84 G HN 0.559 nan 8.290 nan 0.000 0.561 85 E N -0.329 119.830 120.200 -0.068 0.000 2.152 85 E HA 0.098 4.448 4.350 0.000 0.000 0.192 85 E C 2.406 178.994 176.600 -0.020 0.000 0.983 85 E CA -0.050 56.327 56.400 -0.039 0.000 0.818 85 E CB -0.101 29.579 29.700 -0.033 0.000 0.758 85 E HN 0.349 nan 8.360 nan 0.000 0.467 86 L N 0.860 122.071 121.223 -0.020 0.000 2.027 86 L HA -0.169 4.171 4.340 0.000 0.000 0.206 86 L C 2.189 179.074 176.870 0.025 0.000 1.074 86 L CA 1.290 56.147 54.840 0.028 0.000 0.745 86 L CB -0.076 42.013 42.059 0.050 0.000 0.898 86 L HN 0.176 nan 8.230 nan 0.000 0.433 87 I N -0.527 120.041 120.570 -0.003 0.000 2.235 87 I HA -0.285 3.885 4.170 0.000 0.000 0.241 87 I C 2.081 178.186 176.117 -0.021 0.000 1.085 87 I CA 1.088 62.384 61.300 -0.007 0.000 1.378 87 I CB -0.057 37.930 38.000 -0.021 0.000 1.076 87 I HN 0.186 nan 8.210 nan 0.000 0.415 88 L N 0.075 121.281 121.223 -0.029 0.000 2.567 88 L HA 0.281 4.621 4.340 0.000 0.000 0.225 88 L C 1.500 178.354 176.870 -0.027 0.000 1.119 88 L CA 0.241 55.062 54.840 -0.033 0.000 0.871 88 L CB -0.707 41.331 42.059 -0.035 0.000 1.036 88 L HN 0.477 nan 8.230 nan 0.000 0.459 89 G N 1.107 109.895 108.800 -0.019 0.000 2.596 89 G HA2 -0.365 3.595 3.960 0.000 0.000 0.295 89 G HA3 -0.365 3.595 3.960 0.000 0.000 0.295 89 G C 0.476 175.366 174.900 -0.015 0.000 1.240 89 G CA 0.453 45.545 45.100 -0.014 0.000 0.985 89 G HN 0.297 nan 8.290 nan 0.000 0.555 90 D N 2.004 122.396 120.400 -0.014 0.000 2.348 90 D HA 0.119 4.759 4.640 0.000 0.000 0.216 90 D C 1.703 177.994 176.300 -0.015 0.000 0.970 90 D CA 1.180 55.172 54.000 -0.013 0.000 0.889 90 D CB -0.377 40.416 40.800 -0.010 0.000 0.912 90 D HN 0.636 nan 8.370 nan 0.000 0.524 96 K N 2.917 123.307 120.400 -0.015 0.000 2.527 96 K HA 0.525 4.845 4.320 0.000 0.000 0.240 96 K C 0.325 176.919 176.600 -0.010 0.000 0.989 96 K CA -0.429 55.851 56.287 -0.011 0.000 0.985 96 K CB 1.454 33.949 32.500 -0.009 0.000 1.221 96 K HN 0.424 nan 8.250 nan 0.000 0.458 97 S N 2.208 117.902 115.700 -0.010 0.000 2.392 97 S HA -0.275 4.195 4.470 0.000 0.000 0.232 97 S C 1.632 176.230 174.600 -0.004 0.000 1.041 97 S CA 2.158 60.353 58.200 -0.008 0.000 1.026 97 S CB -0.313 62.883 63.200 -0.007 0.000 0.845 97 S HN 0.876 nan 8.310 nan 0.000 0.465 98 E N 1.162 121.360 120.200 -0.003 0.000 2.331 98 E HA -0.163 4.187 4.350 0.000 0.000 0.199 98 E C 1.350 177.949 176.600 -0.002 0.000 1.008 98 E CA 1.609 58.008 56.400 -0.002 0.000 0.843 98 E CB -0.564 29.135 29.700 -0.002 0.000 0.761 98 E HN 0.695 nan 8.360 nan 0.000 0.507 99 T N -2.796 111.756 114.554 -0.003 0.000 3.004 99 T HA 0.121 4.471 4.350 0.000 0.000 0.266 99 T C 0.458 175.157 174.700 -0.003 0.000 0.986 99 T CA -0.292 61.806 62.100 -0.003 0.000 0.902 99 T CB 0.564 69.430 68.868 -0.004 0.000 1.118 99 T HN -0.077 nan 8.240 nan 0.000 0.522 100 T N 3.146 117.697 114.554 -0.004 0.000 2.743 100 T HA 0.718 5.068 4.350 0.000 0.000 0.292 100 T C -0.022 174.678 174.700 -0.001 0.000 0.972 100 T CA -0.502 61.594 62.100 -0.005 0.000 0.967 100 T CB 1.046 69.907 68.868 -0.012 0.000 0.926 100 T HN 0.484 nan 8.240 nan 0.000 0.459 101 A N 3.732 126.555 122.820 0.004 0.000 2.309 101 A HA 0.735 5.055 4.320 0.000 0.000 0.298 101 A C 0.361 177.953 177.584 0.014 0.000 1.165 101 A CA -0.552 51.492 52.037 0.012 0.000 0.821 101 A CB 0.499 19.508 19.000 0.015 0.000 1.102 101 A HN 0.713 nan 8.150 nan 0.000 0.500 102 T N 1.545 116.111 114.554 0.021 0.000 2.893 102 T HA 0.632 4.982 4.350 0.000 0.000 0.291 102 T C -1.186 173.547 174.700 0.056 0.000 1.028 102 T CA -0.319 61.797 62.100 0.026 0.000 0.995 102 T CB 1.404 70.276 68.868 0.007 0.000 1.051 102 T HN 0.772 nan 8.240 nan 0.000 0.470 103 L N 2.005 123.274 121.223 0.077 0.000 2.505 103 L HA 0.787 5.128 4.340 0.000 0.000 0.266 103 L C -0.810 176.154 176.870 0.157 0.000 0.954 103 L CA -0.522 54.382 54.840 0.106 0.000 0.852 103 L CB 1.381 43.491 42.059 0.085 0.000 1.282 103 L HN 0.839 nan 8.230 nan 0.000 0.403 104 A N 2.898 125.835 122.820 0.194 0.000 2.366 104 A HA 0.689 5.010 4.320 0.000 0.000 0.272 104 A C 0.206 177.886 177.584 0.160 0.000 1.135 104 A CA 0.408 52.576 52.037 0.218 0.000 0.804 104 A CB -0.008 19.065 19.000 0.121 0.000 1.064 104 A HN 0.830 nan 8.150 nan 0.000 0.499 105 T N -1.346 113.293 114.554 0.140 0.000 2.910 105 T HA 0.573 4.923 4.350 0.000 0.000 0.287 105 T C -0.410 174.312 174.700 0.037 0.000 1.050 105 T CA -0.720 61.467 62.100 0.145 0.000 1.011 105 T CB 1.091 70.047 68.868 0.148 0.000 1.195 105 T HN 0.510 nan 8.240 nan 0.000 0.540 106 V N 2.091 122.003 119.914 -0.005 0.000 2.313 106 V HA 0.576 4.696 4.120 0.000 0.000 0.252 106 V C 1.327 177.411 176.094 -0.016 0.000 1.112 106 V CA 0.510 62.746 62.300 -0.106 0.000 0.984 106 V CB -0.913 30.756 31.823 -0.257 0.000 1.157 106 V HN 1.486 nan 8.190 nan 0.000 0.493 107 G N 4.348 113.141 108.800 -0.012 0.000 2.888 107 G HA2 -0.036 3.924 3.960 0.000 0.000 0.441 107 G HA3 -0.036 3.924 3.960 0.000 0.000 0.441 107 G C 0.866 175.786 174.900 0.034 0.000 1.461 107 G CA -0.174 44.933 45.100 0.011 0.000 0.897 107 G HN 1.054 nan 8.290 nan 0.000 0.547 108 G N -1.182 107.625 108.800 0.011 0.000 2.418 108 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 108 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 108 G C 1.928 176.868 174.900 0.067 0.000 1.158 108 G CA 2.363 47.466 45.100 0.005 0.000 0.771 108 G HN 1.336 nan 8.290 nan 0.000 0.545 109 T N 1.120 115.743 114.554 0.115 0.000 2.665 109 T HA -0.120 4.230 4.350 0.000 0.000 0.268 109 T C 2.484 177.284 174.700 0.166 0.000 1.035 109 T CA 1.613 63.843 62.100 0.216 0.000 1.151 109 T CB -0.689 68.332 68.868 0.255 0.000 0.862 109 T HN 0.374 nan 8.240 nan 0.000 0.438 110 G N 1.013 109.892 108.800 0.131 0.000 2.442 110 G HA2 -0.060 3.900 3.960 0.000 0.000 0.219 110 G HA3 -0.060 3.900 3.960 0.000 0.000 0.219 110 G C 1.821 176.805 174.900 0.141 0.000 1.141 110 G CA 0.928 46.116 45.100 0.146 0.000 0.763 110 G HN 0.608 nan 8.290 nan 0.000 0.554 111 A N 0.456 123.346 122.820 0.116 0.000 1.933 111 A HA 0.123 4.443 4.320 0.000 0.000 0.218 111 A C 2.437 180.080 177.584 0.099 0.000 1.175 111 A CA 1.197 53.294 52.037 0.101 0.000 0.628 111 A CB -0.334 18.713 19.000 0.078 0.000 0.814 111 A HN 0.364 nan 8.150 nan 0.000 0.444 112 L N -1.335 119.959 121.223 0.117 0.000 1.994 112 L HA -0.157 4.183 4.340 0.000 0.000 0.208 112 L C 2.867 179.808 176.870 0.119 0.000 1.071 112 L CA 1.411 56.326 54.840 0.124 0.000 0.745 112 L CB -0.565 41.613 42.059 0.198 0.000 0.892 112 L HN 0.319 nan 8.230 nan 0.000 0.431 113 R N 0.216 120.798 120.500 0.136 0.000 2.091 113 R HA -0.165 4.175 4.340 0.000 0.000 0.238 113 R C 2.193 178.555 176.300 0.103 0.000 1.136 113 R CA 1.498 57.675 56.100 0.127 0.000 0.959 113 R CB -0.290 30.093 30.300 0.139 0.000 0.856 113 R HN 0.452 nan 8.270 nan 0.000 0.437 114 Q N -0.594 119.266 119.800 0.100 0.000 2.230 114 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 114 Q C 1.944 177.985 176.000 0.069 0.000 0.963 114 Q CA 1.258 57.106 55.803 0.076 0.000 0.866 114 Q CB -0.184 28.601 28.738 0.079 0.000 0.931 114 Q HN 0.334 nan 8.270 nan 0.000 0.452 115 A N 0.702 123.565 122.820 0.072 0.000 1.873 115 A HA -0.126 4.194 4.320 0.000 0.000 0.215 115 A C 2.076 179.694 177.584 0.058 0.000 1.186 115 A CA 0.944 53.017 52.037 0.060 0.000 0.616 115 A CB -0.409 18.624 19.000 0.057 0.000 0.823 115 A HN 0.234 nan 8.150 nan 0.000 0.442 116 L N 0.254 121.516 121.223 0.064 0.000 2.046 116 L HA -0.153 4.187 4.340 0.000 0.000 0.208 116 L C 2.506 179.410 176.870 0.057 0.000 1.077 116 L CA 1.769 56.646 54.840 0.062 0.000 0.747 116 L CB -0.996 41.106 42.059 0.072 0.000 0.896 116 L HN 0.375 nan 8.230 nan 0.000 0.432 117 E N -0.694 119.543 120.200 0.062 0.000 2.051 117 E HA -0.227 4.123 4.350 0.000 0.000 0.192 117 E C 2.244 178.878 176.600 0.057 0.000 0.991 117 E CA 0.987 57.422 56.400 0.058 0.000 0.799 117 E CB -0.518 29.216 29.700 0.058 0.000 0.748 117 E HN 0.274 nan 8.360 nan 0.000 0.449 118 L N 1.136 122.394 121.223 0.057 0.000 1.989 118 L HA -0.158 4.182 4.340 0.000 0.000 0.211 118 L C 2.281 179.175 176.870 0.040 0.000 1.071 118 L CA 2.326 57.197 54.840 0.052 0.000 0.749 118 L CB -0.847 41.241 42.059 0.049 0.000 0.890 118 L HN 0.065 nan 8.230 nan 0.000 0.431 119 A N -0.700 122.144 122.820 0.040 0.000 1.972 119 A HA -0.232 4.088 4.320 0.000 0.000 0.219 119 A C 2.534 180.138 177.584 0.033 0.000 1.169 119 A CA 1.690 53.748 52.037 0.036 0.000 0.635 119 A CB -0.685 18.340 19.000 0.042 0.000 0.810 119 A HN 0.522 nan 8.150 nan 0.000 0.446 120 R N -0.847 119.674 120.500 0.035 0.000 2.115 120 R HA -0.019 4.321 4.340 0.000 0.000 0.230 120 R C 1.975 178.288 176.300 0.022 0.000 1.111 120 R CA 1.475 57.592 56.100 0.028 0.000 0.976 120 R CB -0.289 30.028 30.300 0.027 0.000 0.870 120 R HN 0.556 nan 8.270 nan 0.000 0.445 121 M N -0.164 119.451 119.600 0.025 0.000 2.175 121 M HA -0.084 4.396 4.480 0.000 0.000 0.264 121 M C 2.343 178.645 176.300 0.003 0.000 1.063 121 M CA 1.801 57.110 55.300 0.014 0.000 1.119 121 M CB -0.093 32.519 32.600 0.019 0.000 1.377 121 M HN 0.276 nan 8.290 nan 0.000 0.415 122 A N -0.181 122.643 122.820 0.008 0.000 1.970 122 A HA -0.044 4.276 4.320 0.000 0.000 0.216 122 A C 0.835 178.423 177.584 0.007 0.000 1.170 122 A CA 1.169 53.208 52.037 0.004 0.000 0.645 122 A CB -0.201 18.804 19.000 0.008 0.000 0.816 122 A HN 0.499 nan 8.150 nan 0.000 0.447 123 N N -1.484 117.225 118.700 0.014 0.000 2.607 123 N HA 0.344 5.084 4.740 0.000 0.000 0.271 123 N C -2.784 172.736 175.510 0.017 0.000 1.142 123 N CA -1.738 51.322 53.050 0.016 0.000 0.810 123 N CB 1.539 40.040 38.487 0.023 0.000 1.306 123 N HN -0.218 nan 8.380 nan 0.000 0.536 124 P HA 0.011 nan 4.420 nan 0.000 0.220 124 P C -0.360 176.947 177.300 0.012 0.000 1.148 124 P CA 1.009 64.115 63.100 0.009 0.000 0.803 124 P CB 0.286 31.988 31.700 0.004 0.000 0.782 125 D N -0.521 119.888 120.400 0.016 0.000 2.690 125 D HA 0.090 4.730 4.640 0.000 0.000 0.236 125 D C 0.725 177.045 176.300 0.033 0.000 1.218 125 D CA -0.163 53.849 54.000 0.020 0.000 0.829 125 D CB -0.328 40.484 40.800 0.019 0.000 1.009 125 D HN 0.139 nan 8.370 nan 0.000 0.482 134 F N 3.808 123.833 119.950 0.125 0.000 2.426 134 F HA 0.790 5.317 4.527 0.000 0.000 0.348 134 F C 0.272 176.243 175.800 0.285 0.000 1.124 134 F CA -0.726 57.403 58.000 0.215 0.000 1.008 134 F CB 2.019 41.176 39.000 0.262 0.000 1.139 134 F HN 0.451 nan 8.300 nan 0.000 0.452 135 V N 0.209 120.286 119.914 0.270 0.000 2.864 135 V HA 0.799 4.919 4.120 0.000 0.000 0.314 135 V C -0.048 175.784 176.094 -0.438 0.000 1.073 135 V CA -1.095 61.255 62.300 0.083 0.000 0.956 135 V CB 1.362 33.224 31.823 0.065 0.000 1.023 135 V HN 0.726 nan 8.190 nan 0.000 0.435 136 S N 0.900 116.212 115.700 -0.648 0.000 2.593 136 S HA 0.377 4.847 4.470 0.000 0.000 0.269 136 S C -0.330 174.069 174.600 -0.335 0.000 1.334 136 S CA -0.165 57.465 58.200 -0.951 0.000 1.015 136 S CB 1.001 63.805 63.200 -0.660 0.000 0.912 136 S HN 1.027 nan 8.310 nan 0.000 0.541 137 D N 2.019 122.299 120.400 -0.200 0.000 2.460 137 D HA 0.523 5.163 4.640 0.000 0.000 0.232 137 D C -2.257 174.100 176.300 0.096 0.000 1.079 137 D CA -1.857 52.131 54.000 -0.020 0.000 0.864 137 D CB 1.288 42.094 40.800 0.011 0.000 1.048 137 D HN 0.359 nan 8.370 nan 0.000 0.523 138 P HA 0.400 nan 4.420 nan 0.000 0.304 138 P C -0.550 176.798 177.300 0.080 0.000 1.310 138 P CA -0.452 62.672 63.100 0.040 0.000 0.796 138 P CB 2.053 33.762 31.700 0.016 0.000 1.297 139 T N -2.098 112.510 114.554 0.089 0.000 2.778 139 T HA 0.372 4.722 4.350 0.000 0.000 0.293 139 T C -1.785 173.011 174.700 0.159 0.000 1.144 139 T CA -0.497 61.709 62.100 0.176 0.000 1.010 139 T CB 0.263 69.338 68.868 0.346 0.000 1.325 139 T HN 0.334 nan 8.240 nan 0.000 0.515 140 W N 4.666 125.939 121.300 -0.046 0.000 2.489 140 W HA 0.298 4.958 4.660 -0.000 0.000 0.327 140 W C -1.564 174.833 176.519 -0.203 0.000 1.436 140 W CA -2.006 55.192 57.345 -0.244 0.000 1.315 140 W CB 0.501 29.645 29.460 -0.527 0.000 1.373 140 W HN 0.476 nan 8.180 nan 0.000 0.557 141 P HA -0.291 nan 4.420 nan 0.000 0.218 141 P C 1.003 178.021 177.300 -0.471 0.000 1.146 141 P CA 1.967 64.871 63.100 -0.327 0.000 0.813 141 P CB 0.244 31.775 31.700 -0.281 0.000 0.778 142 N N -1.216 116.883 118.700 -1.002 0.000 2.453 142 N HA -0.139 4.601 4.740 0.000 0.000 0.183 142 N C 1.774 177.054 175.510 -0.383 0.000 1.041 142 N CA 0.649 53.144 53.050 -0.925 0.000 0.900 142 N CB -0.465 36.941 38.487 -1.802 0.000 0.961 142 N HN 0.343 nan 8.380 nan 0.000 0.443 143 H N -1.360 117.581 119.070 -0.215 0.000 2.256 143 H HA -0.080 4.476 4.556 0.000 0.000 0.299 143 H C 1.848 177.172 175.328 -0.007 0.000 1.071 143 H CA 1.553 57.613 56.048 0.020 0.000 1.280 143 H CB 0.075 29.910 29.762 0.121 0.000 1.370 143 H HN 0.031 nan 8.280 nan 0.000 0.490 144 V N 0.033 120.018 119.914 0.118 0.000 2.407 144 V HA -0.276 3.844 4.120 0.000 0.000 0.248 144 V C 2.528 178.637 176.094 0.025 0.000 1.055 144 V CA 1.820 64.151 62.300 0.052 0.000 1.049 144 V CB -0.531 31.304 31.823 0.019 0.000 0.662 144 V HN 0.392 nan 8.190 nan 0.000 0.455 145 S N -0.214 115.473 115.700 -0.021 0.000 2.359 145 S HA -0.167 4.303 4.470 0.000 0.000 0.224 145 S C 1.914 176.539 174.600 0.043 0.000 1.035 145 S CA 1.859 60.043 58.200 -0.026 0.000 1.018 145 S CB -0.325 62.806 63.200 -0.114 0.000 0.876 145 S HN 0.531 nan 8.310 nan 0.000 0.448 146 I N 0.936 121.535 120.570 0.049 0.000 2.179 146 I HA -0.222 3.948 4.170 0.000 0.000 0.242 146 I C 2.595 178.811 176.117 0.164 0.000 1.088 146 I CA 1.493 62.866 61.300 0.122 0.000 1.357 146 I CB -0.380 37.692 38.000 0.121 0.000 1.051 146 I HN 0.359 nan 8.210 nan 0.000 0.409 147 M N 0.289 119.955 119.600 0.110 0.000 2.108 147 M HA -0.215 4.265 4.480 0.000 0.000 0.261 147 M C 2.010 178.351 176.300 0.069 0.000 1.066 147 M CA 1.760 57.109 55.300 0.081 0.000 1.107 147 M CB -0.564 32.071 32.600 0.057 0.000 1.356 147 M HN 0.239 nan 8.290 nan 0.000 0.406 148 N N 0.235 118.980 118.700 0.075 0.000 2.120 148 N HA -0.149 4.591 4.740 0.000 0.000 0.188 148 N C 1.490 177.054 175.510 0.090 0.000 1.024 148 N CA 1.225 54.313 53.050 0.062 0.000 0.852 148 N CB -0.534 37.986 38.487 0.056 0.000 1.003 148 N HN 0.280 nan 8.380 nan 0.000 0.424 149 F N 1.196 121.143 119.950 -0.006 0.000 2.171 149 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 149 F C 2.050 177.852 175.800 0.003 0.000 1.090 149 F CA 1.188 59.186 58.000 -0.003 0.000 1.293 149 F CB -0.147 38.851 39.000 -0.002 0.000 1.013 149 F HN -0.025 nan 8.300 nan 0.000 0.486 150 M N -0.670 118.888 119.600 -0.070 0.000 2.447 150 M HA 0.177 4.657 4.480 0.000 0.000 0.264 150 M C 1.523 177.747 176.300 -0.126 0.000 1.095 150 M CA 1.042 56.252 55.300 -0.149 0.000 1.125 150 M CB -0.294 32.304 32.600 -0.003 0.000 1.389 150 M HN 0.304 nan 8.290 nan 0.000 0.459 151 G N 1.667 110.422 108.800 -0.075 0.000 2.149 151 G HA2 -0.203 3.757 3.960 0.000 0.000 0.235 151 G HA3 -0.203 3.757 3.960 0.000 0.000 0.235 151 G C -0.021 174.861 174.900 -0.031 0.000 1.018 151 G CA -0.289 44.777 45.100 -0.057 0.000 0.728 151 G HN 0.342 nan 8.290 nan 0.000 0.508 155 V N 2.510 122.382 119.914 -0.070 0.000 2.398 155 V HA 0.624 4.744 4.120 0.000 0.000 0.286 155 V C -0.033 175.961 176.094 -0.168 0.000 1.026 155 V CA -0.285 61.961 62.300 -0.090 0.000 0.868 155 V CB 1.705 33.503 31.823 -0.041 0.000 0.982 155 V HN 0.580 nan 8.190 nan 0.000 0.443 156 Q N 2.177 121.797 119.800 -0.300 0.000 2.348 156 Q HA 0.675 5.015 4.340 0.000 0.000 0.271 156 Q C -0.540 175.312 176.000 -0.247 0.000 1.067 156 Q CA -0.189 55.344 55.803 -0.449 0.000 0.839 156 Q CB 2.347 30.363 28.738 -1.204 0.000 1.354 156 Q HN 0.816 nan 8.270 nan 0.000 0.447 157 T N 2.143 116.627 114.554 -0.116 0.000 2.912 157 T HA 0.645 4.995 4.350 0.000 0.000 0.288 157 T C -1.551 173.255 174.700 0.177 0.000 1.030 157 T CA -0.380 61.719 62.100 -0.001 0.000 1.020 157 T CB 0.475 69.327 68.868 -0.027 0.000 1.056 157 T HN 0.470 nan 8.240 nan 0.000 0.480 158 Y N -0.406 119.998 120.300 0.173 0.000 2.442 158 Y HA 0.739 5.289 4.550 0.000 0.000 0.344 158 Y C -0.091 175.906 175.900 0.161 0.000 0.976 158 Y CA -1.594 56.617 58.100 0.185 0.000 1.040 158 Y CB 0.821 39.416 38.460 0.226 0.000 1.228 158 Y HN 0.401 nan 8.280 nan 0.000 0.451 159 R N 1.944 122.611 120.500 0.278 0.000 2.698 159 R HA 0.089 4.429 4.340 0.000 0.000 0.266 159 R C -0.867 175.620 176.300 0.310 0.000 1.026 159 R CA 0.735 56.952 56.100 0.196 0.000 1.102 159 R CB 0.281 30.653 30.300 0.120 0.000 0.978 159 R HN 0.971 nan 8.270 nan 0.000 0.436 160 Y N 1.514 121.856 120.300 0.069 0.000 3.315 160 Y HA 0.157 4.707 4.550 0.000 0.000 0.189 160 Y C -0.680 175.251 175.900 0.052 0.000 0.984 160 Y CA -0.419 57.721 58.100 0.065 0.000 1.679 160 Y CB 0.280 38.730 38.460 -0.017 0.000 1.450 160 Y HN 0.471 nan 8.280 nan 0.000 0.351 161 F N 3.598 123.567 119.950 0.031 0.000 2.445 161 F HA 0.298 4.825 4.527 0.000 0.000 0.359 161 F C -0.263 175.488 175.800 -0.082 0.000 1.101 161 F CA -0.790 57.166 58.000 -0.073 0.000 1.177 161 F CB 0.338 39.340 39.000 0.002 0.000 1.110 161 F HN 0.155 nan 8.300 nan 0.000 0.522 162 D N 4.911 124.930 120.400 -0.635 0.000 2.347 162 D HA 0.373 5.013 4.640 0.000 0.000 0.235 162 D C 0.851 176.649 176.300 -0.837 0.000 1.149 162 D CA 0.133 53.818 54.000 -0.525 0.000 0.850 162 D CB 1.444 42.022 40.800 -0.370 0.000 1.061 162 D HN 0.647 nan 8.370 nan 0.000 0.487 163 A N 4.244 126.743 122.820 -0.535 0.000 2.024 163 A HA -0.183 4.137 4.320 0.000 0.000 0.220 163 A C 1.951 179.329 177.584 -0.343 0.000 1.164 163 A CA 1.101 52.898 52.037 -0.401 0.000 0.643 163 A CB -0.282 18.649 19.000 -0.115 0.000 0.806 163 A HN 0.625 nan 8.150 nan 0.000 0.451 164 E N -0.807 119.215 120.200 -0.297 0.000 2.112 164 E HA -0.084 4.266 4.350 0.000 0.000 0.190 164 E C 2.070 178.509 176.600 -0.269 0.000 0.979 164 E CA 1.703 57.965 56.400 -0.230 0.000 0.814 164 E CB -0.111 29.493 29.700 -0.161 0.000 0.762 164 E HN 0.786 nan 8.360 nan 0.000 0.460 165 T N -3.045 111.314 114.554 -0.325 0.000 3.001 165 T HA 0.187 4.537 4.350 0.000 0.000 0.251 165 T C 0.702 175.157 174.700 -0.409 0.000 1.040 165 T CA -0.082 61.847 62.100 -0.284 0.000 0.985 165 T CB 0.366 69.115 68.868 -0.199 0.000 1.011 165 T HN -0.045 nan 8.240 nan 0.000 0.509 166 R N 0.385 120.504 120.500 -0.634 0.000 3.875 166 R HA -0.097 4.243 4.340 0.000 0.000 0.321 166 R C 0.670 176.869 176.300 -0.169 0.000 1.196 166 R CA 0.850 56.549 56.100 -0.667 0.000 0.868 166 R CB -2.123 27.585 30.300 -0.986 0.000 1.333 166 R HN 0.746 nan 8.270 nan 0.000 0.522 167 G N -1.581 107.057 108.800 -0.270 0.000 2.971 167 G HA2 0.610 4.570 3.960 0.000 0.000 0.235 167 G HA3 0.610 4.570 3.960 0.000 0.000 0.235 167 G C -0.810 173.946 174.900 -0.240 0.000 1.351 167 G CA -0.358 44.679 45.100 -0.105 0.000 1.039 167 G HN 0.039 nan 8.290 nan 0.000 0.563 168 V N 1.112 120.874 119.914 -0.254 0.000 2.406 168 V HA 0.187 4.307 4.120 0.000 0.000 0.272 168 V C -0.314 175.641 176.094 -0.231 0.000 1.043 168 V CA -0.409 61.650 62.300 -0.402 0.000 0.915 168 V CB 1.341 32.870 31.823 -0.491 0.000 0.988 168 V HN 0.696 nan 8.190 nan 0.000 0.466 169 D N 3.845 124.114 120.400 -0.218 0.000 2.551 169 D HA 0.033 4.673 4.640 0.000 0.000 0.223 169 D C 0.764 177.058 176.300 -0.011 0.000 1.144 169 D CA -0.167 53.774 54.000 -0.099 0.000 1.025 169 D CB -0.012 40.732 40.800 -0.093 0.000 1.085 169 D HN 0.405 nan 8.370 nan 0.000 0.506 170 F N 2.205 122.064 119.950 -0.151 0.000 2.171 170 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 170 F C 1.908 177.669 175.800 -0.065 0.000 1.090 170 F CA 1.151 59.082 58.000 -0.115 0.000 1.293 170 F CB 0.279 39.208 39.000 -0.117 0.000 1.013 170 F HN 0.281 nan 8.300 nan 0.000 0.486 171 E N -0.091 120.066 120.200 -0.072 0.000 2.110 171 E HA -0.143 4.207 4.350 0.000 0.000 0.193 171 E C 2.542 179.055 176.600 -0.145 0.000 0.988 171 E CA 1.168 57.484 56.400 -0.140 0.000 0.804 171 E CB -1.117 28.552 29.700 -0.052 0.000 0.745 171 E HN 0.502 nan 8.360 nan 0.000 0.458 172 G N 1.248 109.998 108.800 -0.083 0.000 2.394 172 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 172 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 172 G C 1.628 176.513 174.900 -0.025 0.000 1.165 172 G CA 0.834 45.912 45.100 -0.038 0.000 0.784 172 G HN 0.194 nan 8.290 nan 0.000 0.535 173 M N 1.269 120.844 119.600 -0.041 0.000 2.065 173 M HA -0.117 4.363 4.480 0.000 0.000 0.259 173 M C 2.687 178.883 176.300 -0.173 0.000 1.069 173 M CA 2.377 57.682 55.300 0.009 0.000 1.110 173 M CB -0.186 32.439 32.600 0.043 0.000 1.328 173 M HN 0.328 nan 8.290 nan 0.000 0.405 174 K N -0.149 120.017 120.400 -0.390 0.000 2.148 174 K HA 0.006 4.326 4.320 0.000 0.000 0.204 174 K C 1.855 178.332 176.600 -0.205 0.000 1.050 174 K CA 1.305 57.370 56.287 -0.371 0.000 0.942 174 K CB -0.643 31.531 32.500 -0.543 0.000 0.724 174 K HN 0.368 nan 8.250 nan 0.000 0.446 175 A N 2.384 125.113 122.820 -0.151 0.000 1.902 175 A HA -0.191 4.129 4.320 0.000 0.000 0.217 175 A C 1.592 179.158 177.584 -0.030 0.000 1.181 175 A CA 1.931 53.921 52.037 -0.078 0.000 0.623 175 A CB -0.474 18.494 19.000 -0.053 0.000 0.818 175 A HN 0.297 nan 8.150 nan 0.000 0.443 176 D N -0.035 120.369 120.400 0.007 0.000 2.123 176 D HA -0.060 4.580 4.640 0.000 0.000 0.200 176 D C 1.872 178.216 176.300 0.073 0.000 0.976 176 D CA 0.816 54.874 54.000 0.096 0.000 0.831 176 D CB -0.348 40.571 40.800 0.197 0.000 0.974 176 D HN 0.414 nan 8.370 nan 0.000 0.469 177 L N 0.618 121.805 121.223 -0.060 0.000 2.275 177 L HA -0.067 4.273 4.340 0.000 0.000 0.215 177 L C 2.270 179.011 176.870 -0.214 0.000 1.119 177 L CA 0.544 55.249 54.840 -0.226 0.000 0.790 177 L CB -0.281 41.581 42.059 -0.329 0.000 0.919 177 L HN -0.024 nan 8.230 nan 0.000 0.443 178 A N -0.017 122.728 122.820 -0.124 0.000 2.067 178 A HA -0.059 4.261 4.320 0.000 0.000 0.219 178 A C 2.334 179.880 177.584 -0.064 0.000 1.158 178 A CA 1.382 53.362 52.037 -0.095 0.000 0.661 178 A CB -0.383 18.576 19.000 -0.068 0.000 0.801 178 A HN 0.383 nan 8.150 nan 0.000 0.452 179 A N -0.648 122.159 122.820 -0.022 0.000 2.238 179 A HA 0.571 4.891 4.320 0.000 0.000 0.208 179 A C 1.284 178.899 177.584 0.052 0.000 1.177 179 A CA 0.612 52.680 52.037 0.052 0.000 0.804 179 A CB -0.714 18.372 19.000 0.145 0.000 0.823 179 A HN 0.883 nan 8.150 nan 0.000 0.482 180 A N 0.679 123.393 122.820 -0.178 0.000 2.425 180 A HA 0.491 4.811 4.320 0.000 0.000 0.249 180 A C 0.312 177.836 177.584 -0.100 0.000 1.084 180 A CA -0.104 51.737 52.037 -0.327 0.000 0.781 180 A CB 0.295 18.827 19.000 -0.779 0.000 1.019 180 A HN 0.227 nan 8.150 nan 0.000 0.490 181 K N 1.209 121.610 120.400 0.002 0.000 2.139 181 K HA 0.287 4.607 4.320 0.000 0.000 0.243 181 K C 0.018 176.619 176.600 0.002 0.000 0.983 181 K CA -0.806 55.491 56.287 0.016 0.000 0.890 181 K CB 1.163 33.697 32.500 0.056 0.000 1.090 181 K HN 0.762 nan 8.250 nan 0.000 0.445 182 K N 0.064 120.466 120.400 0.003 0.000 2.484 182 K HA 0.056 4.376 4.320 0.000 0.000 0.280 182 K C 0.716 177.327 176.600 0.018 0.000 1.013 182 K CA 1.389 57.677 56.287 0.002 0.000 1.029 182 K CB -0.067 32.435 32.500 0.003 0.000 0.902 182 K HN 0.751 nan 8.250 nan 0.000 0.481 183 G N 3.188 111.999 108.800 0.018 0.000 2.279 183 G HA2 -0.212 3.748 3.960 0.000 0.000 0.223 183 G HA3 -0.212 3.748 3.960 0.000 0.000 0.223 183 G C -0.269 174.662 174.900 0.051 0.000 1.015 183 G CA 0.109 45.227 45.100 0.031 0.000 0.621 183 G HN 0.703 nan 8.290 nan 0.000 0.506 184 D N 0.535 120.975 120.400 0.066 0.000 2.368 184 D HA 0.516 5.156 4.640 0.000 0.000 0.240 184 D C 0.601 176.959 176.300 0.097 0.000 1.169 184 D CA 0.251 54.326 54.000 0.125 0.000 0.906 184 D CB 0.912 41.835 40.800 0.205 0.000 1.187 184 D HN 0.422 nan 8.370 nan 0.000 0.435 185 M N 0.951 120.646 119.600 0.158 0.000 2.364 185 M HA 0.408 4.888 4.480 0.000 0.000 0.334 185 M C -1.647 174.765 176.300 0.186 0.000 1.107 185 M CA -0.684 54.692 55.300 0.127 0.000 0.988 185 M CB 1.573 34.240 32.600 0.112 0.000 1.673 185 M HN -0.009 nan 8.290 nan 0.000 0.441 186 V N 6.001 125.984 119.914 0.115 0.000 2.409 186 V HA 0.402 4.522 4.120 0.000 0.000 0.291 186 V C -0.644 175.554 176.094 0.173 0.000 1.020 186 V CA -0.747 61.639 62.300 0.144 0.000 0.848 186 V CB 1.634 33.440 31.823 -0.029 0.000 0.990 186 V HN 0.804 nan 8.190 nan 0.000 0.430 187 L N 6.265 127.640 121.223 0.252 0.000 2.260 187 L HA 0.484 4.824 4.340 0.000 0.000 0.289 187 L C -1.231 175.824 176.870 0.308 0.000 1.057 187 L CA -0.407 54.546 54.840 0.188 0.000 0.811 187 L CB 0.709 42.803 42.059 0.057 0.000 1.184 187 L HN 0.409 nan 8.230 nan 0.000 0.429 188 L N 4.898 126.290 121.223 0.282 0.000 2.346 188 L HA 0.417 4.757 4.340 0.000 0.000 0.276 188 L C -0.015 177.098 176.870 0.405 0.000 1.006 188 L CA -0.488 54.597 54.840 0.409 0.000 0.817 188 L CB 1.512 43.860 42.059 0.482 0.000 1.272 188 L HN 0.505 nan 8.230 nan 0.000 0.421 189 H N 2.391 121.637 119.070 0.293 0.000 2.800 189 H HA 0.106 4.662 4.556 -0.000 0.000 0.291 189 H C 1.033 176.598 175.328 0.395 0.000 1.076 189 H CA 0.177 56.382 56.048 0.261 0.000 1.452 189 H CB 1.378 31.231 29.762 0.151 0.000 1.461 189 H HN 0.895 nan 8.280 nan 0.000 0.488 190 G N 3.211 112.263 108.800 0.420 0.000 2.469 190 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 190 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 190 G C 0.623 175.799 174.900 0.459 0.000 1.136 190 G CA 1.181 46.515 45.100 0.391 0.000 0.759 190 G HN 0.769 nan 8.290 nan 0.000 0.562 191 C N -5.247 114.292 119.300 0.399 0.000 3.275 191 C HA 0.498 4.958 4.460 0.000 0.000 0.340 191 C C 0.363 175.537 174.990 0.307 0.000 1.366 191 C CA -1.047 58.183 59.018 0.353 0.000 1.227 191 C CB 0.630 28.534 27.740 0.274 0.000 1.512 191 C HN 0.899 nan 8.230 nan 0.000 0.461 192 C N 2.233 121.667 119.300 0.223 0.000 3.268 192 C HA -0.127 4.333 4.460 0.000 0.000 0.277 192 C C 0.548 175.600 174.990 0.103 0.000 1.259 192 C CA 1.111 60.185 59.018 0.094 0.000 2.353 192 C CB -3.217 24.480 27.740 -0.070 0.000 1.482 192 C HN 1.250 nan 8.230 nan 0.000 0.513 193 H N 2.262 121.373 119.070 0.068 0.000 3.187 193 H HA 0.038 4.594 4.556 0.000 0.000 0.286 193 H C 0.573 175.865 175.328 -0.059 0.000 0.944 193 H CA 1.077 57.102 56.048 -0.037 0.000 1.429 193 H CB 0.429 30.125 29.762 -0.109 0.000 1.483 193 H HN 0.709 nan 8.280 nan 0.000 0.555 194 N N 7.183 125.695 118.700 -0.312 0.000 2.434 194 N HA 0.096 4.836 4.740 0.000 0.000 0.272 194 N C -1.981 173.313 175.510 -0.360 0.000 1.040 194 N CA -2.104 50.863 53.050 -0.139 0.000 0.956 194 N CB 1.462 39.970 38.487 0.035 0.000 1.108 194 N HN 0.407 nan 8.380 nan 0.000 0.481 195 P HA 0.072 nan 4.420 nan 0.000 0.272 195 P C 0.914 178.196 177.300 -0.031 0.000 1.276 195 P CA 0.368 63.393 63.100 -0.125 0.000 0.871 195 P CB 0.258 31.840 31.700 -0.197 0.000 1.313 196 T N -3.104 111.459 114.554 0.014 0.000 2.746 196 T HA 0.015 4.365 4.350 0.000 0.000 0.267 196 T C 1.853 176.476 174.700 -0.128 0.000 1.039 196 T CA 1.977 63.948 62.100 -0.215 0.000 1.142 196 T CB -1.410 67.210 68.868 -0.413 0.000 0.866 196 T HN 0.211 nan 8.240 nan 0.000 0.444 197 G N 1.423 110.207 108.800 -0.028 0.000 2.225 197 G HA2 -0.057 3.903 3.960 0.000 0.000 0.254 197 G HA3 -0.057 3.903 3.960 0.000 0.000 0.254 197 G C 0.305 174.992 174.900 -0.354 0.000 0.988 197 G CA 0.064 45.096 45.100 -0.113 0.000 0.625 197 G HN 1.366 nan 8.290 nan 0.000 0.527 198 A N 0.552 123.139 122.820 -0.389 0.000 2.362 198 A HA 0.652 4.972 4.320 0.000 0.000 0.276 198 A C 0.254 177.850 177.584 0.020 0.000 1.153 198 A CA -0.073 51.826 52.037 -0.231 0.000 0.813 198 A CB 0.257 19.205 19.000 -0.086 0.000 1.081 198 A HN 0.394 nan 8.150 nan 0.000 0.507 199 N N 1.641 120.364 118.700 0.038 0.000 2.328 199 N HA 0.480 5.220 4.740 0.000 0.000 0.299 199 N C -0.895 174.612 175.510 -0.004 0.000 1.179 199 N CA -0.565 52.550 53.050 0.107 0.000 0.793 199 N CB 1.588 40.173 38.487 0.163 0.000 1.366 199 N HN 0.551 nan 8.380 nan 0.000 0.493 200 L N 0.827 122.014 121.223 -0.059 0.000 2.418 200 L HA 0.288 4.628 4.340 0.000 0.000 0.265 200 L C 1.373 178.176 176.870 -0.111 0.000 1.143 200 L CA -0.396 54.280 54.840 -0.272 0.000 0.809 200 L CB 0.628 42.277 42.059 -0.683 0.000 1.124 200 L HN 0.631 nan 8.230 nan 0.000 0.456 201 T N -1.340 113.126 114.554 -0.147 0.000 2.902 201 T HA 0.219 4.569 4.350 0.000 0.000 0.280 201 T C 0.898 175.681 174.700 0.139 0.000 0.992 201 T CA -0.812 61.293 62.100 0.008 0.000 1.015 201 T CB 1.316 70.151 68.868 -0.055 0.000 1.044 201 T HN 0.386 nan 8.240 nan 0.000 0.520 202 L N 0.618 121.961 121.223 0.199 0.000 2.127 202 L HA -0.046 4.294 4.340 0.000 0.000 0.211 202 L C 2.160 179.133 176.870 0.173 0.000 1.089 202 L CA 1.813 56.798 54.840 0.241 0.000 0.757 202 L CB -0.967 41.168 42.059 0.127 0.000 0.899 202 L HN 0.741 nan 8.230 nan 0.000 0.434 203 D N -1.283 119.157 120.400 0.068 0.000 2.144 203 D HA -0.171 4.469 4.640 0.000 0.000 0.200 203 D C 2.101 178.401 176.300 0.000 0.000 0.978 203 D CA 0.944 54.963 54.000 0.033 0.000 0.833 203 D CB 0.150 40.946 40.800 -0.006 0.000 0.961 203 D HN 0.525 nan 8.370 nan 0.000 0.470 204 Q N -0.757 118.956 119.800 -0.146 0.000 2.083 204 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 204 Q C 2.149 178.139 176.000 -0.018 0.000 0.969 204 Q CA 0.863 56.426 55.803 -0.401 0.000 0.838 204 Q CB -0.101 28.004 28.738 -1.055 0.000 0.900 204 Q HN 0.394 nan 8.270 nan 0.000 0.436 205 W N 0.748 122.039 121.300 -0.016 0.000 2.338 205 W HA -0.218 4.442 4.660 -0.000 0.000 0.304 205 W C 2.502 179.063 176.519 0.071 0.000 1.212 205 W CA 1.011 58.393 57.345 0.061 0.000 1.264 205 W CB -0.127 29.360 29.460 0.046 0.000 1.142 205 W HN 0.179 nan 8.180 nan 0.000 0.512 206 A N 0.184 123.183 122.820 0.298 0.000 1.933 206 A HA -0.243 4.077 4.320 0.000 0.000 0.218 206 A C 1.717 179.405 177.584 0.172 0.000 1.175 206 A CA 1.942 54.092 52.037 0.188 0.000 0.628 206 A CB -0.721 18.354 19.000 0.125 0.000 0.814 206 A HN 0.404 nan 8.150 nan 0.000 0.444 207 E N -0.416 119.904 120.200 0.200 0.000 2.072 207 E HA -0.119 4.231 4.350 0.000 0.000 0.191 207 E C 1.865 178.575 176.600 0.183 0.000 0.985 207 E CA 0.902 57.424 56.400 0.203 0.000 0.801 207 E CB -0.195 29.695 29.700 0.316 0.000 0.750 207 E HN 0.507 nan 8.360 nan 0.000 0.452 208 I N 1.413 122.131 120.570 0.247 0.000 2.208 208 I HA -0.264 3.906 4.170 0.000 0.000 0.245 208 I C 2.519 178.715 176.117 0.133 0.000 1.097 208 I CA 1.206 62.604 61.300 0.165 0.000 1.363 208 I CB -1.440 36.683 38.000 0.205 0.000 1.051 208 I HN 0.033 nan 8.210 nan 0.000 0.413 209 A N 0.518 123.445 122.820 0.179 0.000 1.908 209 A HA -0.211 4.109 4.320 0.000 0.000 0.218 209 A C 2.564 180.190 177.584 0.070 0.000 1.181 209 A CA 2.333 54.446 52.037 0.126 0.000 0.627 209 A CB -0.821 18.253 19.000 0.124 0.000 0.818 209 A HN 0.464 nan 8.150 nan 0.000 0.445 210 S N -0.272 115.468 115.700 0.067 0.000 2.402 210 S HA -0.077 4.393 4.470 0.000 0.000 0.229 210 S C 1.764 176.371 174.600 0.011 0.000 1.021 210 S CA 1.408 59.630 58.200 0.037 0.000 0.974 210 S CB -0.455 62.769 63.200 0.041 0.000 0.800 210 S HN 0.553 nan 8.310 nan 0.000 0.484 211 I N 1.221 121.791 120.570 0.001 0.000 2.233 211 I HA -0.135 4.035 4.170 0.000 0.000 0.243 211 I C 2.090 178.178 176.117 -0.048 0.000 1.093 211 I CA 1.002 62.278 61.300 -0.041 0.000 1.380 211 I CB -0.362 37.591 38.000 -0.079 0.000 1.067 211 I HN 0.208 nan 8.210 nan 0.000 0.413 212 L N 0.285 121.489 121.223 -0.031 0.000 2.042 212 L HA -0.226 4.114 4.340 0.000 0.000 0.210 212 L C 2.723 179.580 176.870 -0.021 0.000 1.076 212 L CA 1.261 56.081 54.840 -0.033 0.000 0.749 212 L CB -0.610 41.451 42.059 0.002 0.000 0.893 212 L HN 0.305 nan 8.230 nan 0.000 0.432 213 E N 0.728 120.926 120.200 -0.004 0.000 2.077 213 E HA -0.267 4.083 4.350 0.000 0.000 0.193 213 E C 2.127 178.720 176.600 -0.011 0.000 0.989 213 E CA 1.393 57.792 56.400 -0.002 0.000 0.800 213 E CB 0.036 29.740 29.700 0.008 0.000 0.746 213 E HN 0.354 nan 8.360 nan 0.000 0.452 214 K N -0.045 120.345 120.400 -0.017 0.000 2.057 214 K HA -0.116 4.204 4.320 0.000 0.000 0.207 214 K C 2.113 178.695 176.600 -0.030 0.000 1.049 214 K CA 1.925 58.200 56.287 -0.021 0.000 0.931 214 K CB -0.161 32.324 32.500 -0.025 0.000 0.714 214 K HN 0.209 nan 8.250 nan 0.000 0.440 215 T N -3.349 111.178 114.554 -0.046 0.000 3.014 215 T HA 0.105 4.455 4.350 0.000 0.000 0.263 215 T C 1.377 176.052 174.700 -0.043 0.000 1.078 215 T CA 0.825 62.891 62.100 -0.057 0.000 1.135 215 T CB -0.080 68.727 68.868 -0.102 0.000 0.895 215 T HN 0.398 nan 8.240 nan 0.000 0.480 216 G N 1.484 110.263 108.800 -0.035 0.000 2.137 216 G HA2 0.016 3.976 3.960 0.000 0.000 0.237 216 G HA3 0.016 3.976 3.960 0.000 0.000 0.237 216 G C 0.187 175.073 174.900 -0.024 0.000 1.002 216 G CA -0.031 45.056 45.100 -0.022 0.000 0.702 216 G HN 1.157 nan 8.290 nan 0.000 0.515 217 A N -0.555 122.238 122.820 -0.045 0.000 2.340 217 A HA 0.749 5.069 4.320 0.000 0.000 0.268 217 A C 0.261 177.834 177.584 -0.019 0.000 1.100 217 A CA -0.165 51.843 52.037 -0.049 0.000 0.803 217 A CB 0.966 19.892 19.000 -0.123 0.000 1.043 217 A HN 1.477 nan 8.150 nan 0.000 0.488 218 L N 4.502 125.728 121.223 0.004 0.000 2.261 218 L HA 0.449 4.789 4.340 0.000 0.000 0.289 218 L C -2.173 174.718 176.870 0.034 0.000 1.059 218 L CA -1.997 52.855 54.840 0.021 0.000 0.816 218 L CB 0.999 43.075 42.059 0.028 0.000 1.191 218 L HN 0.418 nan 8.230 nan 0.000 0.431 219 P HA 0.129 nan 4.420 nan 0.000 0.282 219 P C -1.118 176.224 177.300 0.070 0.000 1.262 219 P CA -0.460 62.680 63.100 0.067 0.000 0.773 219 P CB 1.440 33.190 31.700 0.084 0.000 0.879 220 L N 5.649 126.921 121.223 0.082 0.000 2.277 220 L HA 0.424 4.764 4.340 0.000 0.000 0.284 220 L C -0.516 176.403 176.870 0.080 0.000 1.028 220 L CA -0.576 54.303 54.840 0.065 0.000 0.835 220 L CB 0.237 42.324 42.059 0.047 0.000 1.215 220 L HN 0.240 nan 8.230 nan 0.000 0.425 221 I N 4.329 124.945 120.570 0.076 0.000 2.315 221 I HA 0.234 4.404 4.170 0.000 0.000 0.291 221 I C -0.293 175.858 176.117 0.057 0.000 1.006 221 I CA -0.438 60.920 61.300 0.097 0.000 1.265 221 I CB 1.232 39.281 38.000 0.082 0.000 1.387 221 I HN 0.536 nan 8.210 nan 0.000 0.475 222 D N 7.504 127.931 120.400 0.045 0.000 2.411 222 D HA 0.199 4.839 4.640 0.000 0.000 0.225 222 D C -0.933 175.381 176.300 0.024 0.000 1.156 222 D CA -0.384 53.612 54.000 -0.007 0.000 0.874 222 D CB 1.124 41.861 40.800 -0.105 0.000 1.034 222 D HN 0.204 nan 8.370 nan 0.000 0.502 223 L N 4.152 125.385 121.223 0.016 0.000 2.360 223 L HA 0.487 4.827 4.340 0.000 0.000 0.265 223 L C 0.640 177.491 176.870 -0.032 0.000 1.066 223 L CA -0.226 54.635 54.840 0.036 0.000 0.929 223 L CB 0.831 42.915 42.059 0.042 0.000 1.306 223 L HN 0.440 nan 8.230 nan 0.000 0.434 224 A N 3.523 126.280 122.820 -0.106 0.000 2.343 224 A HA 0.231 4.551 4.320 0.000 0.000 0.223 224 A C 0.244 177.504 177.584 -0.540 0.000 1.214 224 A CA 0.276 52.089 52.037 -0.373 0.000 0.900 224 A CB 0.017 18.634 19.000 -0.640 0.000 0.942 224 A HN 0.603 nan 8.150 nan 0.000 0.507 225 Y N -0.066 120.248 120.300 0.023 0.000 2.666 225 Y HA 0.300 4.850 4.550 -0.000 0.000 0.264 225 Y C 0.495 176.534 175.900 0.232 0.000 1.054 225 Y CA -0.755 57.388 58.100 0.073 0.000 1.121 225 Y CB 0.036 38.479 38.460 -0.027 0.000 1.190 225 Y HN 0.340 nan 8.280 nan 0.000 0.587 226 Q N 1.031 121.001 119.800 0.284 0.000 2.255 226 Q HA 0.339 4.679 4.340 0.000 0.000 0.280 226 Q C 1.096 177.222 176.000 0.210 0.000 1.068 226 Q CA 1.466 57.401 55.803 0.220 0.000 0.911 226 Q CB 0.274 29.106 28.738 0.157 0.000 1.157 226 Q HN 0.832 nan 8.270 nan 0.000 0.380 227 G N 3.378 112.253 108.800 0.124 0.000 2.201 227 G HA2 -0.249 3.711 3.960 0.000 0.000 0.212 227 G HA3 -0.249 3.711 3.960 0.000 0.000 0.212 227 G C 0.134 174.948 174.900 -0.144 0.000 0.994 227 G CA -0.006 45.052 45.100 -0.070 0.000 0.644 227 G HN 0.654 nan 8.290 nan 0.000 0.508 228 F N 1.565 121.516 119.950 0.001 0.000 2.749 228 F HA 0.401 4.928 4.527 -0.000 0.000 0.300 228 F C 2.280 178.072 175.800 -0.015 0.000 1.103 228 F CA 1.151 59.144 58.000 -0.012 0.000 1.342 228 F CB 0.479 39.508 39.000 0.048 0.000 1.098 228 F HN 0.315 nan 8.300 nan 0.000 0.586 229 G N -0.545 108.353 108.800 0.162 0.000 2.600 229 G HA2 -0.031 3.929 3.960 0.000 0.000 0.225 229 G HA3 -0.031 3.929 3.960 0.000 0.000 0.225 229 G C 0.894 175.828 174.900 0.056 0.000 1.623 229 G CA 0.312 45.479 45.100 0.112 0.000 0.903 229 G HN 0.115 nan 8.290 nan 0.000 0.574 230 D N 0.414 120.841 120.400 0.046 0.000 2.433 230 D HA 0.364 5.004 4.640 0.000 0.000 0.211 230 D C 1.068 177.357 176.300 -0.018 0.000 1.114 230 D CA 0.884 54.894 54.000 0.016 0.000 0.837 230 D CB 1.855 42.675 40.800 0.034 0.000 0.984 230 D HN 0.571 nan 8.370 nan 0.000 0.505 234 E N 1.251 121.441 120.200 -0.017 0.000 2.085 234 E HA -0.204 4.146 4.350 0.000 0.000 0.194 234 E C 1.680 178.275 176.600 -0.007 0.000 0.994 234 E CA 1.691 58.085 56.400 -0.010 0.000 0.801 234 E CB 0.190 29.881 29.700 -0.015 0.000 0.743 234 E HN 0.486 nan 8.360 nan 0.000 0.453 235 E N 0.988 121.186 120.200 -0.004 0.000 2.077 235 E HA -0.153 4.197 4.350 0.000 0.000 0.193 235 E C 1.671 178.289 176.600 0.029 0.000 0.989 235 E CA 1.266 57.673 56.400 0.011 0.000 0.800 235 E CB -0.131 29.577 29.700 0.014 0.000 0.746 235 E HN 0.186 nan 8.360 nan 0.000 0.452 236 D N -0.373 120.051 120.400 0.041 0.000 2.310 236 D HA -0.042 4.598 4.640 0.000 0.000 0.212 236 D C 1.307 177.636 176.300 0.048 0.000 0.965 236 D CA 1.099 55.145 54.000 0.076 0.000 0.879 236 D CB -0.017 40.846 40.800 0.104 0.000 0.921 236 D HN 0.215 nan 8.370 nan 0.000 0.510 237 A N 0.224 123.048 122.820 0.008 0.000 2.267 237 A HA 0.417 4.737 4.320 0.000 0.000 0.213 237 A C 2.134 179.659 177.584 -0.099 0.000 1.192 237 A CA 0.811 52.828 52.037 -0.034 0.000 0.851 237 A CB -0.028 18.962 19.000 -0.017 0.000 0.881 237 A HN 0.133 nan 8.150 nan 0.000 0.494 238 A N 0.376 123.145 122.820 -0.085 0.000 1.869 238 A HA -0.050 4.270 4.320 0.000 0.000 0.218 238 A C 2.403 179.827 177.584 -0.266 0.000 1.203 238 A CA 2.225 54.191 52.037 -0.118 0.000 0.638 238 A CB -1.517 17.450 19.000 -0.055 0.000 0.831 238 A HN 0.814 nan 8.150 nan 0.000 0.450 239 G N -1.679 106.843 108.800 -0.462 0.000 2.442 239 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 239 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 239 G C 1.552 175.860 174.900 -0.988 0.000 1.141 239 G CA 1.736 46.126 45.100 -1.184 0.000 0.763 239 G HN 0.471 nan 8.290 nan 0.000 0.554 240 T N 0.531 114.726 114.554 -0.598 0.000 2.788 240 T HA -0.071 4.279 4.350 0.000 0.000 0.268 240 T C 2.506 177.060 174.700 -0.244 0.000 1.044 240 T CA 1.176 63.057 62.100 -0.364 0.000 1.139 240 T CB -0.117 68.640 68.868 -0.184 0.000 0.867 240 T HN 0.307 nan 8.240 nan 0.000 0.454 241 R N 0.368 120.746 120.500 -0.204 0.000 2.090 241 R HA 0.159 4.499 4.340 0.000 0.000 0.228 241 R C 2.486 178.714 176.300 -0.121 0.000 1.110 241 R CA 0.701 56.724 56.100 -0.129 0.000 0.973 241 R CB -0.512 29.731 30.300 -0.095 0.000 0.869 241 R HN 0.308 nan 8.270 nan 0.000 0.440 242 L N 1.146 122.273 121.223 -0.159 0.000 2.017 242 L HA -0.153 4.187 4.340 0.000 0.000 0.208 242 L C 2.336 179.161 176.870 -0.076 0.000 1.073 242 L CA 1.418 56.197 54.840 -0.102 0.000 0.745 242 L CB -0.211 41.788 42.059 -0.099 0.000 0.894 242 L HN 0.225 nan 8.230 nan 0.000 0.432 243 I N -0.534 119.964 120.570 -0.119 0.000 2.315 243 I HA -0.243 3.927 4.170 0.000 0.000 0.248 243 I C 2.407 178.500 176.117 -0.039 0.000 1.117 243 I CA 1.401 62.670 61.300 -0.052 0.000 1.404 243 I CB -0.188 37.782 38.000 -0.050 0.000 1.071 243 I HN 0.339 nan 8.210 nan 0.000 0.419 244 A N 0.726 123.509 122.820 -0.062 0.000 1.972 244 A HA -0.215 4.105 4.320 0.000 0.000 0.219 244 A C 2.442 180.009 177.584 -0.028 0.000 1.169 244 A CA 2.130 54.142 52.037 -0.041 0.000 0.635 244 A CB -0.822 18.148 19.000 -0.050 0.000 0.810 244 A HN 0.671 nan 8.150 nan 0.000 0.446 245 S N -0.988 114.694 115.700 -0.030 0.000 2.425 245 S HA -0.003 4.467 4.470 0.000 0.000 0.225 245 S C 1.965 176.560 174.600 -0.008 0.000 1.024 245 S CA 0.437 58.626 58.200 -0.018 0.000 0.951 245 S CB -0.204 62.985 63.200 -0.020 0.000 0.796 245 S HN 0.521 nan 8.310 nan 0.000 0.498 246 R N 0.926 121.423 120.500 -0.004 0.000 2.062 246 R HA 0.274 4.614 4.340 0.000 0.000 0.226 246 R C 0.386 176.691 176.300 0.008 0.000 1.125 246 R CA 0.531 56.635 56.100 0.008 0.000 0.966 246 R CB -0.605 29.707 30.300 0.020 0.000 0.861 246 R HN 0.388 nan 8.270 nan 0.000 0.433 247 I N 4.061 124.636 120.570 0.008 0.000 2.342 247 I HA 0.115 4.285 4.170 0.000 0.000 0.291 247 I C -1.276 174.843 176.117 0.003 0.000 1.010 247 I CA -2.759 58.547 61.300 0.009 0.000 1.308 247 I CB 0.873 38.882 38.000 0.016 0.000 1.400 247 I HN -0.056 nan 8.210 nan 0.000 0.488 248 P HA -0.071 nan 4.420 nan 0.000 0.223 248 P C 0.257 177.559 177.300 0.002 0.000 1.151 248 P CA 0.932 64.032 63.100 0.001 0.000 0.787 248 P CB 0.859 32.560 31.700 0.001 0.000 0.788 249 E N 0.109 120.312 120.200 0.005 0.000 2.220 249 E HA 0.448 4.798 4.350 0.000 0.000 0.256 249 E C -1.564 175.043 176.600 0.011 0.000 0.881 249 E CA -0.626 55.779 56.400 0.007 0.000 0.766 249 E CB 1.635 31.340 29.700 0.008 0.000 1.187 249 E HN -0.247 nan 8.360 nan 0.000 0.419 250 V N 4.343 124.263 119.914 0.010 0.000 2.841 250 V HA 0.469 4.589 4.120 0.000 0.000 0.310 250 V C -1.040 175.063 176.094 0.015 0.000 1.090 250 V CA -0.926 61.383 62.300 0.014 0.000 0.930 250 V CB 1.858 33.684 31.823 0.005 0.000 1.014 250 V HN 0.564 nan 8.190 nan 0.000 0.425 251 L N 4.526 125.763 121.223 0.024 0.000 2.341 251 L HA 0.673 5.013 4.340 0.000 0.000 0.278 251 L C -0.623 176.263 176.870 0.026 0.000 1.005 251 L CA -0.046 54.809 54.840 0.026 0.000 0.818 251 L CB 1.640 43.719 42.059 0.033 0.000 1.259 251 L HN 0.490 nan 8.230 nan 0.000 0.418 252 I N 2.853 123.436 120.570 0.020 0.000 2.499 252 I HA 0.614 4.784 4.170 0.000 0.000 0.288 252 I C -0.405 175.724 176.117 0.021 0.000 1.048 252 I CA -0.729 60.581 61.300 0.018 0.000 1.062 252 I CB 2.084 40.086 38.000 0.003 0.000 1.238 252 I HN 0.648 nan 8.210 nan 0.000 0.426 253 A N 5.323 128.157 122.820 0.024 0.000 2.273 253 A HA 0.852 5.172 4.320 0.000 0.000 0.320 253 A C -0.103 177.488 177.584 0.011 0.000 1.358 253 A CA -0.397 51.657 52.037 0.027 0.000 0.910 253 A CB 0.635 19.658 19.000 0.039 0.000 1.159 253 A HN 0.776 nan 8.150 nan 0.000 0.526 254 A N 1.904 124.731 122.820 0.011 0.000 2.306 254 A HA 0.816 5.136 4.320 0.000 0.000 0.330 254 A C 0.278 177.859 177.584 -0.004 0.000 1.146 254 A CA -0.372 51.665 52.037 0.000 0.000 0.827 254 A CB 1.096 20.098 19.000 0.003 0.000 1.178 254 A HN 1.060 nan 8.150 nan 0.000 0.490 255 S N -0.610 115.070 115.700 -0.033 0.000 2.513 255 S HA 0.450 4.920 4.470 0.000 0.000 0.299 255 S C -0.029 174.571 174.600 0.001 0.000 1.087 255 S CA -0.542 57.626 58.200 -0.052 0.000 1.012 255 S CB 1.078 64.180 63.200 -0.163 0.000 1.044 255 S HN 0.764 nan 8.310 nan 0.000 0.485 256 C N 2.472 121.782 119.300 0.016 0.000 3.183 256 C HA 0.260 4.720 4.460 0.000 0.000 0.285 256 C C 2.362 177.375 174.990 0.038 0.000 1.313 256 C CA -0.258 58.821 59.018 0.103 0.000 1.711 256 C CB -1.238 26.483 27.740 -0.032 0.000 2.135 256 C HN 0.873 nan 8.230 nan 0.000 0.651 257 S N 2.305 117.947 115.700 -0.096 0.000 2.353 257 S HA -0.194 4.276 4.470 0.000 0.000 0.222 257 S C 1.840 176.082 174.600 -0.598 0.000 1.035 257 S CA 1.700 59.739 58.200 -0.268 0.000 1.025 257 S CB -0.062 63.035 63.200 -0.171 0.000 0.902 257 S HN 0.627 nan 8.310 nan 0.000 0.440 258 K N 2.114 122.268 120.400 -0.409 0.000 2.029 258 K HA 0.072 4.392 4.320 0.000 0.000 0.205 258 K C 1.842 178.546 176.600 0.172 0.000 1.042 258 K CA 1.138 57.240 56.287 -0.307 0.000 0.949 258 K CB -0.470 31.820 32.500 -0.350 0.000 0.740 258 K HN 0.390 nan 8.250 nan 0.000 0.442 259 N N 0.318 119.234 118.700 0.360 0.000 2.443 259 N HA -0.155 4.585 4.740 0.000 0.000 0.184 259 N C 0.909 176.551 175.510 0.220 0.000 1.037 259 N CA 1.341 54.656 53.050 0.443 0.000 0.896 259 N CB -0.320 38.388 38.487 0.369 0.000 0.959 259 N HN 0.185 nan 8.380 nan 0.000 0.442 260 F N -0.859 119.212 119.950 0.202 0.000 2.706 260 F HA 0.401 4.928 4.527 0.000 0.000 0.308 260 F C 1.645 177.474 175.800 0.049 0.000 1.095 260 F CA 0.145 58.224 58.000 0.131 0.000 1.244 260 F CB 0.354 39.298 39.000 -0.094 0.000 1.063 260 F HN 0.170 nan 8.300 nan 0.000 0.582 261 G N 2.210 111.052 108.800 0.069 0.000 2.249 261 G HA2 -0.317 3.643 3.960 0.000 0.000 0.273 261 G HA3 -0.317 3.643 3.960 0.000 0.000 0.273 261 G C 0.546 175.453 174.900 0.012 0.000 1.036 261 G CA 0.593 45.676 45.100 -0.028 0.000 0.824 261 G HN 0.602 nan 8.290 nan 0.000 0.504 262 I N -3.456 117.070 120.570 -0.072 0.000 3.517 262 I HA 0.435 4.605 4.170 0.000 0.000 0.346 262 I C 1.631 177.765 176.117 0.027 0.000 1.510 262 I CA -1.217 60.101 61.300 0.030 0.000 1.090 262 I CB -0.416 37.591 38.000 0.011 0.000 1.506 262 I HN 0.039 nan 8.210 nan 0.000 0.477 263 Y N 2.646 123.003 120.300 0.094 0.000 2.029 263 Y HA -0.360 4.190 4.550 0.000 0.000 0.269 263 Y C 2.896 178.824 175.900 0.048 0.000 1.201 263 Y CA 2.681 60.823 58.100 0.069 0.000 1.115 263 Y CB -0.671 37.838 38.460 0.081 0.000 0.945 263 Y HN 0.451 nan 8.280 nan 0.000 0.497 264 R N 0.323 120.961 120.500 0.230 0.000 2.189 264 R HA -0.083 4.257 4.340 0.000 0.000 0.218 264 R C 1.391 177.734 176.300 0.072 0.000 1.074 264 R CA 1.359 57.535 56.100 0.126 0.000 0.991 264 R CB -0.399 29.964 30.300 0.105 0.000 0.883 264 R HN 0.282 nan 8.270 nan 0.000 0.457 265 E N 1.353 121.593 120.200 0.066 0.000 2.204 265 E HA -0.071 4.279 4.350 0.000 0.000 0.194 265 E C -0.101 176.494 176.600 -0.009 0.000 0.989 265 E CA 0.373 56.793 56.400 0.034 0.000 0.824 265 E CB -0.044 29.678 29.700 0.037 0.000 0.756 265 E HN 0.202 nan 8.360 nan 0.000 0.477 266 R N 0.323 120.819 120.500 -0.006 0.000 2.958 266 R HA -0.088 4.252 4.340 0.000 0.000 0.277 266 R C -0.870 175.389 176.300 -0.068 0.000 0.940 266 R CA 0.467 56.551 56.100 -0.027 0.000 0.664 266 R CB -3.167 27.109 30.300 -0.039 0.000 1.551 266 R HN 0.039 nan 8.270 nan 0.000 0.455 267 T N -0.195 114.318 114.554 -0.069 0.000 2.841 267 T HA 0.832 5.182 4.350 0.000 0.000 0.285 267 T C 0.501 175.195 174.700 -0.010 0.000 0.991 267 T CA -0.016 62.026 62.100 -0.097 0.000 0.966 267 T CB 2.474 71.236 68.868 -0.176 0.000 0.962 267 T HN 0.656 nan 8.240 nan 0.000 0.438 268 G N 0.389 109.224 108.800 0.058 0.000 2.550 268 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 268 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 268 G C -1.266 173.750 174.900 0.194 0.000 1.402 268 G CA -0.334 44.835 45.100 0.115 0.000 0.784 268 G HN 1.268 nan 8.290 nan 0.000 0.482 269 C N -0.823 118.559 119.300 0.136 0.000 3.170 269 C HA 0.849 5.309 4.460 0.000 0.000 0.319 269 C C -0.878 174.154 174.990 0.069 0.000 1.260 269 C CA -1.024 58.074 59.018 0.134 0.000 1.374 269 C CB 0.927 28.733 27.740 0.109 0.000 1.739 269 C HN 0.992 nan 8.230 nan 0.000 0.479 270 L N 2.561 123.827 121.223 0.072 0.000 2.305 270 L HA 0.718 5.058 4.340 0.000 0.000 0.284 270 L C -1.431 175.460 176.870 0.034 0.000 1.013 270 L CA -0.530 54.342 54.840 0.052 0.000 0.819 270 L CB 1.388 43.486 42.059 0.064 0.000 1.227 270 L HN 0.779 nan 8.230 nan 0.000 0.417 271 L N 4.848 126.082 121.223 0.017 0.000 2.307 271 L HA 0.595 4.935 4.340 0.000 0.000 0.284 271 L C 0.028 176.904 176.870 0.011 0.000 1.023 271 L CA 0.026 54.869 54.840 0.005 0.000 0.810 271 L CB 1.766 43.817 42.059 -0.013 0.000 1.231 271 L HN 0.643 nan 8.230 nan 0.000 0.423 272 A N 4.436 127.262 122.820 0.011 0.000 2.293 272 A HA 0.713 5.033 4.320 0.000 0.000 0.312 272 A C -0.974 176.614 177.584 0.006 0.000 1.309 272 A CA -0.475 51.569 52.037 0.013 0.000 0.839 272 A CB 0.133 19.144 19.000 0.018 0.000 1.155 272 A HN 0.480 nan 8.150 nan 0.000 0.501 273 L N 2.478 123.703 121.223 0.003 0.000 2.281 273 L HA 0.382 4.722 4.340 0.000 0.000 0.285 273 L C -0.027 176.844 176.870 0.002 0.000 1.074 273 L CA 0.354 55.194 54.840 -0.001 0.000 0.817 273 L CB 0.612 42.668 42.059 -0.005 0.000 1.168 273 L HN 0.713 nan 8.230 nan 0.000 0.434 274 C N 1.297 120.597 119.300 0.001 0.000 2.470 274 C HA 0.643 5.103 4.460 0.000 0.000 0.341 274 C C 1.669 176.659 174.990 -0.000 0.000 1.190 274 C CA -0.607 58.411 59.018 0.001 0.000 1.904 274 C CB 1.403 29.144 27.740 0.002 0.000 2.354 274 C HN 0.954 nan 8.230 nan 0.000 0.509 275 A N 0.507 123.327 122.820 0.000 0.000 2.067 275 A HA 0.119 4.439 4.320 0.000 0.000 0.219 275 A C 0.366 177.949 177.584 -0.001 0.000 1.158 275 A CA 1.727 53.764 52.037 -0.001 0.000 0.661 275 A CB -0.535 18.465 19.000 -0.000 0.000 0.801 275 A HN 1.032 nan 8.150 nan 0.000 0.452 276 D N -5.479 114.920 120.400 -0.002 0.000 2.653 276 D HA 0.529 5.169 4.640 0.000 0.000 0.258 276 D C 0.378 176.677 176.300 -0.002 0.000 1.252 276 D CA -0.123 53.876 54.000 -0.002 0.000 0.777 276 D CB 0.806 41.605 40.800 -0.002 0.000 1.339 276 D HN -0.012 nan 8.370 nan 0.000 0.422 277 A N 0.425 123.244 122.820 -0.002 0.000 1.972 277 A HA 0.142 4.462 4.320 0.000 0.000 0.219 277 A C 2.182 179.765 177.584 -0.002 0.000 1.169 277 A CA 2.112 54.148 52.037 -0.001 0.000 0.635 277 A CB -1.240 17.759 19.000 -0.001 0.000 0.810 277 A HN 0.745 nan 8.150 nan 0.000 0.446 278 A N -0.740 122.078 122.820 -0.003 0.000 1.902 278 A HA -0.083 4.237 4.320 0.000 0.000 0.217 278 A C 2.282 179.863 177.584 -0.006 0.000 1.181 278 A CA 2.238 54.273 52.037 -0.005 0.000 0.623 278 A CB -1.211 17.785 19.000 -0.006 0.000 0.818 278 A HN 0.443 nan 8.150 nan 0.000 0.443 279 T N -0.792 113.759 114.554 -0.005 0.000 2.867 279 T HA -0.099 4.251 4.350 0.000 0.000 0.268 279 T C 2.031 176.730 174.700 -0.002 0.000 1.057 279 T CA 1.095 63.192 62.100 -0.005 0.000 1.136 279 T CB -0.217 68.649 68.868 -0.003 0.000 0.874 279 T HN 0.448 nan 8.240 nan 0.000 0.466 280 R N 1.087 121.587 120.500 -0.001 0.000 2.073 280 R HA -0.113 4.227 4.340 0.000 0.000 0.234 280 R C 2.155 178.456 176.300 0.003 0.000 1.134 280 R CA 1.324 57.425 56.100 0.002 0.000 0.952 280 R CB -0.118 30.184 30.300 0.002 0.000 0.850 280 R HN 0.321 nan 8.270 nan 0.000 0.433 281 E N 0.772 120.972 120.200 0.000 0.000 2.110 281 E HA -0.187 4.163 4.350 0.000 0.000 0.193 281 E C 1.973 178.571 176.600 -0.004 0.000 0.988 281 E CA 0.644 57.044 56.400 0.000 0.000 0.804 281 E CB -0.326 29.373 29.700 -0.002 0.000 0.745 281 E HN 0.203 nan 8.360 nan 0.000 0.458 282 L N 0.807 122.025 121.223 -0.009 0.000 2.056 282 L HA -0.045 4.295 4.340 0.000 0.000 0.207 282 L C 2.189 179.052 176.870 -0.013 0.000 1.078 282 L CA 1.787 56.617 54.840 -0.017 0.000 0.749 282 L CB -0.836 41.212 42.059 -0.019 0.000 0.901 282 L HN 0.055 nan 8.230 nan 0.000 0.433 283 A N -1.416 121.403 122.820 -0.002 0.000 1.872 283 A HA -0.233 4.087 4.320 0.000 0.000 0.214 283 A C 2.240 179.834 177.584 0.016 0.000 1.187 283 A CA 1.485 53.526 52.037 0.007 0.000 0.614 283 A CB -0.614 18.392 19.000 0.010 0.000 0.826 283 A HN 0.482 nan 8.150 nan 0.000 0.442 284 Q N 0.094 119.903 119.800 0.015 0.000 2.124 284 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 284 Q C 1.898 177.914 176.000 0.027 0.000 0.977 284 Q CA 2.174 57.991 55.803 0.023 0.000 0.850 284 Q CB -0.974 27.776 28.738 0.020 0.000 0.901 284 Q HN 0.507 nan 8.270 nan 0.000 0.429 285 G N -0.405 108.404 108.800 0.016 0.000 2.408 285 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 285 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 285 G C 1.429 176.351 174.900 0.037 0.000 1.150 285 G CA 0.828 45.938 45.100 0.016 0.000 0.776 285 G HN 0.511 nan 8.290 nan 0.000 0.542 286 A N 0.376 123.211 122.820 0.024 0.000 1.929 286 A HA 0.182 4.502 4.320 0.000 0.000 0.216 286 A C 2.423 180.089 177.584 0.136 0.000 1.176 286 A CA 1.461 53.530 52.037 0.053 0.000 0.628 286 A CB -0.278 18.724 19.000 0.004 0.000 0.816 286 A HN 0.366 nan 8.150 nan 0.000 0.444 287 M N -0.427 119.221 119.600 0.080 0.000 2.086 287 M HA -0.136 4.344 4.480 0.000 0.000 0.261 287 M C 2.543 178.873 176.300 0.051 0.000 1.067 287 M CA 1.499 56.838 55.300 0.066 0.000 1.116 287 M CB -0.387 32.243 32.600 0.050 0.000 1.348 287 M HN 0.463 nan 8.290 nan 0.000 0.407 288 A N 0.100 122.951 122.820 0.051 0.000 1.908 288 A HA -0.218 4.102 4.320 0.000 0.000 0.218 288 A C 2.018 179.601 177.584 -0.002 0.000 1.181 288 A CA 1.600 53.644 52.037 0.013 0.000 0.627 288 A CB -1.107 17.904 19.000 0.018 0.000 0.818 288 A HN 0.574 nan 8.150 nan 0.000 0.445 289 F N 0.121 120.017 119.950 -0.090 0.000 2.126 289 F HA -0.169 4.358 4.527 0.000 0.000 0.299 289 F C 1.772 177.497 175.800 -0.125 0.000 1.096 289 F CA 1.724 59.663 58.000 -0.101 0.000 1.255 289 F CB -0.324 38.633 39.000 -0.071 0.000 0.997 289 F HN 0.155 nan 8.300 nan 0.000 0.479 290 L N 1.140 122.307 121.223 -0.093 0.000 2.012 290 L HA -0.258 4.082 4.340 0.000 0.000 0.210 290 L C 2.194 178.832 176.870 -0.386 0.000 1.073 290 L CA 1.737 56.437 54.840 -0.234 0.000 0.748 290 L CB -1.445 40.595 42.059 -0.032 0.000 0.891 290 L HN 0.158 nan 8.230 nan 0.000 0.431 291 N N -0.672 117.824 118.700 -0.340 0.000 2.084 291 N HA -0.214 4.526 4.740 0.000 0.000 0.190 291 N C 2.001 177.164 175.510 -0.579 0.000 1.030 291 N CA 1.056 53.788 53.050 -0.530 0.000 0.849 291 N CB -0.251 38.088 38.487 -0.246 0.000 1.012 291 N HN 0.108 nan 8.380 nan 0.000 0.423 292 R N 1.081 121.318 120.500 -0.438 0.000 2.105 292 R HA -0.019 4.321 4.340 0.000 0.000 0.239 292 R C 1.433 177.486 176.300 -0.413 0.000 1.135 292 R CA 1.392 57.245 56.100 -0.412 0.000 0.967 292 R CB -0.326 29.758 30.300 -0.359 0.000 0.861 292 R HN 0.256 nan 8.270 nan 0.000 0.442 293 Q N -1.072 118.408 119.800 -0.533 0.000 2.432 293 Q HA 0.064 4.404 4.340 0.000 0.000 0.205 293 Q C 1.227 177.027 176.000 -0.334 0.000 0.945 293 Q CA 1.416 56.938 55.803 -0.468 0.000 0.924 293 Q CB 0.489 28.822 28.738 -0.675 0.000 1.016 293 Q HN 0.374 nan 8.270 nan 0.000 0.503 294 T N -0.539 113.768 114.554 -0.411 0.000 3.044 294 T HA 0.017 4.367 4.350 0.000 0.000 0.237 294 T C 0.651 175.242 174.700 -0.183 0.000 1.001 294 T CA 0.883 62.784 62.100 -0.332 0.000 1.160 294 T CB 0.083 68.653 68.868 -0.498 0.000 0.889 294 T HN 0.420 nan 8.240 nan 0.000 0.442 295 Y N -0.692 119.569 120.300 -0.065 0.000 2.926 295 Y HA 0.664 5.214 4.550 -0.000 0.000 0.279 295 Y C 0.562 176.443 175.900 -0.032 0.000 1.035 295 Y CA -0.520 57.562 58.100 -0.029 0.000 1.268 295 Y CB -0.351 38.109 38.460 0.001 0.000 1.392 295 Y HN 0.153 nan 8.280 nan 0.000 0.585 296 S N 0.268 115.922 115.700 -0.075 0.000 3.820 296 S HA -0.270 4.200 4.470 0.000 0.000 0.628 296 S C -0.127 174.460 174.600 -0.022 0.000 2.302 296 S CA 0.645 58.754 58.200 -0.151 0.000 3.868 296 S CB -1.626 61.535 63.200 -0.066 0.000 0.241 296 S HN 0.447 nan 8.310 nan 0.000 0.946 297 F N 4.805 124.826 119.950 0.118 0.000 2.602 297 F HA 0.332 4.859 4.527 0.000 0.000 0.367 297 F C -1.046 174.889 175.800 0.226 0.000 1.126 297 F CA -0.193 57.899 58.000 0.154 0.000 1.321 297 F CB -0.035 39.051 39.000 0.143 0.000 1.094 297 F HN 0.331 nan 8.300 nan 0.000 0.594 298 P HA 0.172 nan 4.420 nan 0.000 0.279 298 P C -2.604 174.758 177.300 0.103 0.000 1.252 298 P CA -1.707 61.501 63.100 0.179 0.000 0.811 298 P CB 0.293 32.094 31.700 0.169 0.000 1.035 299 P HA 0.010 nan 4.420 nan 0.000 0.263 299 P C 0.339 177.651 177.300 0.021 0.000 1.195 299 P CA 0.096 63.200 63.100 0.007 0.000 0.762 299 P CB 0.444 32.106 31.700 -0.064 0.000 0.799 300 F N 3.560 123.469 119.950 -0.070 0.000 2.118 300 F HA -0.121 4.406 4.527 0.000 0.000 0.293 300 F C 2.630 178.360 175.800 -0.117 0.000 1.102 300 F CA 1.356 59.296 58.000 -0.100 0.000 1.247 300 F CB -0.638 38.328 39.000 -0.057 0.000 1.017 300 F HN 0.404 nan 8.300 nan 0.000 0.475 301 H N -0.168 118.926 119.070 0.041 0.000 2.255 301 H HA -0.207 4.349 4.556 0.000 0.000 0.290 301 H C 2.447 177.624 175.328 -0.252 0.000 1.087 301 H CA 2.459 58.461 56.048 -0.077 0.000 1.213 301 H CB -1.018 28.741 29.762 -0.005 0.000 1.349 301 H HN 0.366 nan 8.280 nan 0.000 0.487 302 G N -0.646 108.041 108.800 -0.189 0.000 2.418 302 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 302 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 302 G C 1.880 176.498 174.900 -0.470 0.000 1.158 302 G CA 1.061 45.989 45.100 -0.286 0.000 0.771 302 G HN 0.649 nan 8.290 nan 0.000 0.545 303 A N 0.625 123.063 122.820 -0.637 0.000 1.898 303 A HA 0.021 4.341 4.320 0.000 0.000 0.216 303 A C 2.222 179.386 177.584 -0.699 0.000 1.181 303 A CA 2.289 53.725 52.037 -1.001 0.000 0.620 303 A CB -0.343 17.738 19.000 -1.532 0.000 0.819 303 A HN 0.325 nan 8.150 nan 0.000 0.442 304 K N 0.351 120.276 120.400 -0.791 0.000 2.097 304 K HA 0.018 4.338 4.320 0.000 0.000 0.205 304 K C 1.556 177.876 176.600 -0.467 0.000 1.050 304 K CA 1.331 57.188 56.287 -0.716 0.000 0.938 304 K CB -0.560 31.301 32.500 -1.066 0.000 0.718 304 K HN 0.538 nan 8.250 nan 0.000 0.442 305 I N -0.338 119.937 120.570 -0.492 0.000 2.142 305 I HA -0.276 3.894 4.170 0.000 0.000 0.240 305 I C 1.995 177.892 176.117 -0.366 0.000 1.078 305 I CA 0.997 62.065 61.300 -0.388 0.000 1.343 305 I CB -0.288 37.488 38.000 -0.374 0.000 1.046 305 I HN -0.080 nan 8.210 nan 0.000 0.405 306 V N 1.157 120.782 119.914 -0.482 0.000 2.233 306 V HA -0.316 3.804 4.120 0.000 0.000 0.247 306 V C 2.673 178.550 176.094 -0.362 0.000 1.050 306 V CA 2.431 64.333 62.300 -0.663 0.000 1.010 306 V CB -1.013 30.387 31.823 -0.706 0.000 0.637 306 V HN 0.603 nan 8.190 nan 0.000 0.444 307 S N -0.721 114.876 115.700 -0.172 0.000 2.383 307 S HA -0.270 4.200 4.470 0.000 0.000 0.229 307 S C 1.932 176.463 174.600 -0.114 0.000 1.030 307 S CA 2.096 60.236 58.200 -0.099 0.000 1.002 307 S CB -0.987 62.201 63.200 -0.020 0.000 0.829 307 S HN 0.575 nan 8.310 nan 0.000 0.467 308 T N 2.126 116.595 114.554 -0.141 0.000 2.746 308 T HA -0.016 4.334 4.350 0.000 0.000 0.267 308 T C 1.900 176.556 174.700 -0.073 0.000 1.039 308 T CA 1.449 63.488 62.100 -0.100 0.000 1.142 308 T CB -0.534 68.264 68.868 -0.116 0.000 0.866 308 T HN 0.311 nan 8.240 nan 0.000 0.444 309 V N 1.263 121.117 119.914 -0.100 0.000 2.307 309 V HA -0.090 4.030 4.120 0.000 0.000 0.245 309 V C 2.415 178.500 176.094 -0.014 0.000 1.045 309 V CA 1.221 63.496 62.300 -0.042 0.000 1.024 309 V CB -0.564 31.227 31.823 -0.053 0.000 0.651 309 V HN 0.318 nan 8.190 nan 0.000 0.449 310 L N 0.822 122.008 121.223 -0.062 0.000 2.141 310 L HA -0.106 4.234 4.340 0.000 0.000 0.209 310 L C 2.661 179.531 176.870 -0.000 0.000 1.094 310 L CA 2.561 57.389 54.840 -0.020 0.000 0.763 310 L CB -1.266 40.754 42.059 -0.064 0.000 0.908 310 L HN 0.659 nan 8.230 nan 0.000 0.437 311 T N -6.292 108.251 114.554 -0.019 0.000 3.035 311 T HA 0.013 4.363 4.350 0.000 0.000 0.259 311 T C 0.972 175.676 174.700 0.005 0.000 1.078 311 T CA 0.263 62.358 62.100 -0.008 0.000 1.132 311 T CB -0.448 68.410 68.868 -0.018 0.000 0.900 311 T HN 0.135 nan 8.240 nan 0.000 0.480 312 T N 4.077 118.636 114.554 0.008 0.000 2.875 312 T HA 0.299 4.649 4.350 0.000 0.000 0.307 312 T C -1.833 172.889 174.700 0.036 0.000 1.013 312 T CA -1.122 60.989 62.100 0.018 0.000 0.970 312 T CB 1.248 70.125 68.868 0.014 0.000 0.986 312 T HN 0.083 nan 8.240 nan 0.000 0.536 313 P HA -0.233 nan 4.420 nan 0.000 0.219 313 P C 1.294 178.624 177.300 0.049 0.000 1.161 313 P CA 1.378 64.503 63.100 0.041 0.000 0.909 313 P CB 0.228 31.945 31.700 0.028 0.000 0.793 314 E N -1.200 119.025 120.200 0.041 0.000 2.085 314 E HA -0.165 4.185 4.350 0.000 0.000 0.194 314 E C 1.888 178.526 176.600 0.063 0.000 0.994 314 E CA 1.047 57.474 56.400 0.044 0.000 0.801 314 E CB -1.098 28.623 29.700 0.036 0.000 0.743 314 E HN 0.133 nan 8.360 nan 0.000 0.453 315 L N 0.561 121.827 121.223 0.071 0.000 2.005 315 L HA -0.055 4.285 4.340 0.000 0.000 0.207 315 L C 2.433 179.398 176.870 0.158 0.000 1.072 315 L CA 1.602 56.501 54.840 0.099 0.000 0.744 315 L CB -0.849 41.255 42.059 0.074 0.000 0.895 315 L HN 0.041 nan 8.230 nan 0.000 0.433 316 R N -0.299 120.292 120.500 0.152 0.000 2.112 316 R HA -0.270 4.070 4.340 0.000 0.000 0.242 316 R C 2.170 178.610 176.300 0.233 0.000 1.137 316 R CA 1.944 58.185 56.100 0.236 0.000 0.944 316 R CB -0.360 30.038 30.300 0.165 0.000 0.857 316 R HN 0.369 nan 8.270 nan 0.000 0.435 317 A N 0.618 123.512 122.820 0.123 0.000 1.883 317 A HA -0.250 4.070 4.320 0.000 0.000 0.217 317 A C 1.873 179.480 177.584 0.039 0.000 1.186 317 A CA 2.084 54.157 52.037 0.060 0.000 0.624 317 A CB -0.823 18.198 19.000 0.035 0.000 0.822 317 A HN 0.585 nan 8.150 nan 0.000 0.444 318 D N -1.948 118.495 120.400 0.072 0.000 2.144 318 D HA -0.185 4.455 4.640 0.000 0.000 0.199 318 D C 1.604 177.937 176.300 0.055 0.000 0.984 318 D CA 1.485 55.517 54.000 0.053 0.000 0.834 318 D CB -0.286 40.558 40.800 0.074 0.000 0.955 318 D HN 0.622 nan 8.370 nan 0.000 0.465 319 W N 0.833 122.103 121.300 -0.050 0.000 2.354 319 W HA -0.133 4.527 4.660 0.000 0.000 0.315 319 W C 2.119 178.542 176.519 -0.160 0.000 1.206 319 W CA 1.577 58.862 57.345 -0.100 0.000 1.290 319 W CB -0.527 28.880 29.460 -0.088 0.000 1.152 319 W HN -0.054 nan 8.180 nan 0.000 0.489 320 M N 0.489 119.801 119.600 -0.480 0.000 2.159 320 M HA -0.163 4.317 4.480 0.000 0.000 0.263 320 M C 2.301 178.315 176.300 -0.478 0.000 1.063 320 M CA 1.971 56.849 55.300 -0.703 0.000 1.110 320 M CB -0.938 31.445 32.600 -0.363 0.000 1.374 320 M HN 0.175 nan 8.290 nan 0.000 0.411 321 A N -0.028 122.624 122.820 -0.280 0.000 1.930 321 A HA -0.195 4.125 4.320 0.000 0.000 0.217 321 A C 1.993 179.436 177.584 -0.235 0.000 1.175 321 A CA 1.869 53.782 52.037 -0.206 0.000 0.627 321 A CB -0.658 18.272 19.000 -0.116 0.000 0.815 321 A HN 0.552 nan 8.150 nan 0.000 0.443 322 E N -0.406 119.641 120.200 -0.255 0.000 2.072 322 E HA -0.087 4.263 4.350 0.000 0.000 0.190 322 E C 1.961 178.340 176.600 -0.369 0.000 0.982 322 E CA 0.610 56.868 56.400 -0.237 0.000 0.803 322 E CB -0.151 29.461 29.700 -0.145 0.000 0.755 322 E HN 0.572 nan 8.360 nan 0.000 0.453 323 L N 1.279 122.154 121.223 -0.579 0.000 2.017 323 L HA -0.200 4.140 4.340 0.000 0.000 0.208 323 L C 2.781 179.327 176.870 -0.540 0.000 1.073 323 L CA 1.546 55.967 54.840 -0.697 0.000 0.745 323 L CB -0.517 40.953 42.059 -0.982 0.000 0.894 323 L HN 0.340 nan 8.230 nan 0.000 0.432 324 E N 0.628 120.562 120.200 -0.442 0.000 2.049 324 E HA -0.294 4.056 4.350 0.000 0.000 0.198 324 E C 1.958 178.412 176.600 -0.242 0.000 1.007 324 E CA 1.908 58.123 56.400 -0.309 0.000 0.809 324 E CB -0.038 29.514 29.700 -0.247 0.000 0.749 324 E HN 0.489 nan 8.360 nan 0.000 0.450 325 A N 0.834 123.524 122.820 -0.216 0.000 1.902 325 A HA -0.129 4.191 4.320 0.000 0.000 0.217 325 A C 2.655 180.146 177.584 -0.155 0.000 1.181 325 A CA 1.761 53.708 52.037 -0.150 0.000 0.623 325 A CB -0.759 18.171 19.000 -0.116 0.000 0.818 325 A HN 0.219 nan 8.150 nan 0.000 0.443 326 V N -0.134 119.632 119.914 -0.246 0.000 2.343 326 V HA -0.253 3.867 4.120 0.000 0.000 0.247 326 V C 2.648 178.600 176.094 -0.236 0.000 1.051 326 V CA 2.270 64.397 62.300 -0.290 0.000 1.036 326 V CB -0.781 30.693 31.823 -0.581 0.000 0.654 326 V HN 0.602 nan 8.190 nan 0.000 0.451 327 R N -0.014 120.307 120.500 -0.299 0.000 2.070 327 R HA -0.153 4.188 4.340 0.000 0.000 0.233 327 R C 2.575 178.817 176.300 -0.096 0.000 1.137 327 R CA 1.937 57.914 56.100 -0.204 0.000 0.945 327 R CB -0.375 29.782 30.300 -0.239 0.000 0.845 327 R HN 0.510 nan 8.270 nan 0.000 0.430 328 S N -0.355 115.284 115.700 -0.101 0.000 2.383 328 S HA -0.119 4.351 4.470 0.000 0.000 0.229 328 S C 1.843 176.425 174.600 -0.030 0.000 1.030 328 S CA 1.237 59.401 58.200 -0.060 0.000 1.002 328 S CB -0.426 62.734 63.200 -0.067 0.000 0.829 328 S HN 0.655 nan 8.310 nan 0.000 0.467 329 G N 1.646 110.432 108.800 -0.022 0.000 2.433 329 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 329 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 329 G C 1.380 176.301 174.900 0.035 0.000 1.186 329 G CA 0.883 45.992 45.100 0.015 0.000 0.779 329 G HN 0.416 nan 8.290 nan 0.000 0.543 330 M N -0.346 119.287 119.600 0.055 0.000 2.213 330 M HA 0.019 4.499 4.480 0.000 0.000 0.263 330 M C 2.458 178.781 176.300 0.039 0.000 1.062 330 M CA 0.817 56.159 55.300 0.070 0.000 1.105 330 M CB -0.320 32.346 32.600 0.110 0.000 1.385 330 M HN 0.267 nan 8.290 nan 0.000 0.417 331 L N 1.357 122.593 121.223 0.022 0.000 2.027 331 L HA -0.186 4.154 4.340 0.000 0.000 0.206 331 L C 2.627 179.501 176.870 0.007 0.000 1.074 331 L CA 1.922 56.771 54.840 0.016 0.000 0.745 331 L CB -0.599 41.463 42.059 0.005 0.000 0.898 331 L HN 0.280 nan 8.230 nan 0.000 0.433 332 R N -1.182 119.319 120.500 0.001 0.000 2.148 332 R HA -0.135 4.205 4.340 0.000 0.000 0.227 332 R C 2.045 178.341 176.300 -0.006 0.000 1.103 332 R CA 1.427 57.524 56.100 -0.005 0.000 0.983 332 R CB -0.976 29.320 30.300 -0.007 0.000 0.874 332 R HN 0.314 nan 8.270 nan 0.000 0.451 333 L N 1.414 122.638 121.223 0.002 0.000 2.141 333 L HA -0.007 4.333 4.340 0.000 0.000 0.209 333 L C 2.364 179.227 176.870 -0.012 0.000 1.094 333 L CA 1.584 56.422 54.840 -0.002 0.000 0.763 333 L CB -0.386 41.679 42.059 0.011 0.000 0.908 333 L HN 0.151 nan 8.230 nan 0.000 0.437 334 R N -0.746 119.751 120.500 -0.004 0.000 2.075 334 R HA -0.131 4.209 4.340 0.000 0.000 0.232 334 R C 2.071 178.349 176.300 -0.036 0.000 1.126 334 R CA 1.465 57.556 56.100 -0.015 0.000 0.963 334 R CB -0.216 30.088 30.300 0.008 0.000 0.858 334 R HN 0.489 nan 8.270 nan 0.000 0.435 335 E N 0.548 120.732 120.200 -0.026 0.000 2.077 335 E HA -0.219 4.131 4.350 0.000 0.000 0.193 335 E C 2.127 178.703 176.600 -0.040 0.000 0.989 335 E CA 1.028 57.409 56.400 -0.031 0.000 0.800 335 E CB 0.013 29.701 29.700 -0.020 0.000 0.746 335 E HN 0.382 nan 8.360 nan 0.000 0.452 336 Q N 0.364 120.142 119.800 -0.036 0.000 2.030 336 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 336 Q C 2.368 178.333 176.000 -0.058 0.000 0.986 336 Q CA 1.164 56.943 55.803 -0.040 0.000 0.843 336 Q CB -0.193 28.526 28.738 -0.033 0.000 0.904 336 Q HN 0.181 nan 8.270 nan 0.000 0.420 337 L N 0.653 121.835 121.223 -0.068 0.000 2.017 337 L HA -0.146 4.194 4.340 0.000 0.000 0.208 337 L C 2.176 178.970 176.870 -0.127 0.000 1.073 337 L CA 2.222 57.002 54.840 -0.100 0.000 0.745 337 L CB -0.908 41.091 42.059 -0.099 0.000 0.894 337 L HN 0.151 nan 8.230 nan 0.000 0.432 338 A N -0.709 122.041 122.820 -0.116 0.000 1.940 338 A HA -0.089 4.231 4.320 0.000 0.000 0.219 338 A C 2.313 179.848 177.584 -0.082 0.000 1.176 338 A CA 1.626 53.591 52.037 -0.119 0.000 0.631 338 A CB -1.515 17.419 19.000 -0.109 0.000 0.814 338 A HN 0.552 nan 8.150 nan 0.000 0.446 339 G N -0.693 108.067 108.800 -0.066 0.000 2.394 339 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 339 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 339 G C 1.437 176.304 174.900 -0.056 0.000 1.165 339 G CA 1.164 46.235 45.100 -0.049 0.000 0.784 339 G HN 0.559 nan 8.290 nan 0.000 0.535 340 E N 0.399 120.554 120.200 -0.075 0.000 2.058 340 E HA -0.059 4.291 4.350 0.000 0.000 0.194 340 E C 2.481 179.017 176.600 -0.107 0.000 0.997 340 E CA 0.811 57.160 56.400 -0.084 0.000 0.801 340 E CB -0.403 29.239 29.700 -0.097 0.000 0.746 340 E HN 0.420 nan 8.360 nan 0.000 0.450 341 L N -0.209 120.923 121.223 -0.152 0.000 2.083 341 L HA -0.144 4.196 4.340 0.000 0.000 0.209 341 L C 2.637 179.474 176.870 -0.056 0.000 1.083 341 L CA 1.083 55.801 54.840 -0.203 0.000 0.752 341 L CB -0.265 41.572 42.059 -0.370 0.000 0.899 341 L HN 0.071 nan 8.230 nan 0.000 0.433 342 R N 0.464 120.950 120.500 -0.023 0.000 2.070 342 R HA -0.168 4.172 4.340 0.000 0.000 0.233 342 R C 1.879 178.182 176.300 0.005 0.000 1.137 342 R CA 1.767 57.875 56.100 0.013 0.000 0.945 342 R CB -0.428 29.871 30.300 -0.001 0.000 0.845 342 R HN 0.260 nan 8.270 nan 0.000 0.430 343 D N -0.202 120.188 120.400 -0.016 0.000 2.144 343 D HA -0.138 4.502 4.640 0.000 0.000 0.199 343 D C 1.832 178.124 176.300 -0.012 0.000 0.984 343 D CA 1.071 55.063 54.000 -0.014 0.000 0.834 343 D CB -0.063 40.724 40.800 -0.022 0.000 0.955 343 D HN 0.246 nan 8.370 nan 0.000 0.465 344 L N 0.492 121.699 121.223 -0.027 0.000 2.131 344 L HA -0.084 4.256 4.340 0.000 0.000 0.206 344 L C 2.338 179.210 176.870 0.004 0.000 1.087 344 L CA 1.100 55.924 54.840 -0.027 0.000 0.767 344 L CB -0.136 41.882 42.059 -0.069 0.000 0.917 344 L HN 0.064 nan 8.230 nan 0.000 0.441 345 S N -1.261 114.460 115.700 0.035 0.000 2.470 345 S HA 0.111 4.581 4.470 0.000 0.000 0.222 345 S C 1.557 176.196 174.600 0.064 0.000 1.024 345 S CA 0.424 58.676 58.200 0.087 0.000 0.931 345 S CB 0.389 63.714 63.200 0.208 0.000 0.791 345 S HN 0.449 nan 8.310 nan 0.000 0.513 346 G N 1.199 110.026 108.800 0.045 0.000 2.160 346 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 346 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 346 G C 0.066 174.986 174.900 0.034 0.000 1.022 346 G CA 0.422 45.541 45.100 0.031 0.000 0.741 346 G HN 1.652 nan 8.290 nan 0.000 0.508 347 S N -2.210 113.519 115.700 0.049 0.000 2.625 347 S HA 0.621 5.091 4.470 0.000 0.000 0.271 347 S C -0.572 174.057 174.600 0.048 0.000 1.161 347 S CA -0.180 58.044 58.200 0.039 0.000 0.820 347 S CB 1.709 64.928 63.200 0.032 0.000 1.137 347 S HN -0.082 nan 8.310 nan 0.000 0.470 348 D N 0.059 120.473 120.400 0.023 0.000 2.395 348 D HA 0.275 4.915 4.640 0.000 0.000 0.226 348 D C 1.468 177.768 176.300 0.002 0.000 1.146 348 D CA -0.160 53.851 54.000 0.019 0.000 0.830 348 D CB 0.050 40.853 40.800 0.006 0.000 0.958 348 D HN 0.516 nan 8.370 nan 0.000 0.501 349 R N -0.085 120.398 120.500 -0.027 0.000 2.127 349 R HA -0.099 4.241 4.340 0.000 0.000 0.238 349 R C 0.484 176.635 176.300 -0.248 0.000 1.134 349 R CA 1.184 57.183 56.100 -0.169 0.000 0.975 349 R CB -0.071 30.047 30.300 -0.304 0.000 0.865 349 R HN 0.142 nan 8.270 nan 0.000 0.447 350 F N -0.692 119.225 119.950 -0.055 0.000 2.668 350 F HA 0.317 4.844 4.527 0.000 0.000 0.297 350 F C 1.751 177.250 175.800 -0.502 0.000 1.124 350 F CA 0.013 57.816 58.000 -0.329 0.000 1.353 350 F CB 0.653 39.464 39.000 -0.315 0.000 0.992 350 F HN 0.094 nan 8.300 nan 0.000 0.524 351 G N 0.633 109.369 108.800 -0.107 0.000 2.470 351 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 351 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 351 G C 1.590 176.409 174.900 -0.135 0.000 1.121 351 G CA 0.808 45.850 45.100 -0.096 0.000 0.766 351 G HN 0.514 nan 8.290 nan 0.000 0.553 352 F N 1.000 120.904 119.950 -0.076 0.000 2.202 352 F HA -0.040 4.487 4.527 -0.000 0.000 0.301 352 F C 2.191 177.791 175.800 -0.333 0.000 1.082 352 F CA 0.642 58.531 58.000 -0.186 0.000 1.313 352 F CB -0.944 37.914 39.000 -0.235 0.000 1.024 352 F HN -0.013 nan 8.300 nan 0.000 0.495 353 V N 1.354 120.760 119.914 -0.847 0.000 2.380 353 V HA -0.319 3.801 4.120 0.000 0.000 0.251 353 V C 2.880 178.880 176.094 -0.157 0.000 1.063 353 V CA 2.006 64.013 62.300 -0.489 0.000 1.055 353 V CB -1.519 30.022 31.823 -0.471 0.000 0.657 353 V HN 0.603 nan 8.190 nan 0.000 0.455 354 A N -0.774 121.969 122.820 -0.129 0.000 2.067 354 A HA -0.091 4.229 4.320 0.000 0.000 0.217 354 A C 2.117 179.723 177.584 0.036 0.000 1.156 354 A CA 1.108 53.126 52.037 -0.032 0.000 0.683 354 A CB -0.244 18.732 19.000 -0.040 0.000 0.808 354 A HN 0.645 nan 8.150 nan 0.000 0.455 355 E N -0.653 119.588 120.200 0.068 0.000 2.190 355 E HA 0.003 4.353 4.350 0.000 0.000 0.191 355 E C -0.035 176.717 176.600 0.253 0.000 0.978 355 E CA -0.130 56.355 56.400 0.142 0.000 0.839 355 E CB -0.165 29.631 29.700 0.160 0.000 0.787 355 E HN 0.745 nan 8.360 nan 0.000 0.473 356 H N 1.069 120.228 119.070 0.148 0.000 2.871 356 H HA 0.127 4.683 4.556 -0.000 0.000 0.355 356 H C 0.188 175.586 175.328 0.116 0.000 1.092 356 H CA -0.220 55.926 56.048 0.163 0.000 1.420 356 H CB 0.569 30.466 29.762 0.225 0.000 1.400 356 H HN -0.168 nan 8.280 nan 0.000 0.604 357 R N 1.359 121.977 120.500 0.198 0.000 2.670 357 R HA 0.514 4.854 4.340 0.000 0.000 0.289 357 R C 0.065 176.415 176.300 0.085 0.000 0.965 357 R CA -0.310 55.868 56.100 0.131 0.000 0.899 357 R CB 2.001 32.372 30.300 0.120 0.000 1.173 357 R HN 1.040 nan 8.270 nan 0.000 0.456 358 G N 0.683 109.514 108.800 0.051 0.000 2.343 358 G HA2 -0.172 3.788 3.960 0.000 0.000 0.562 358 G HA3 -0.172 3.788 3.960 0.000 0.000 0.562 358 G C 0.051 174.884 174.900 -0.112 0.000 1.269 358 G CA -0.085 44.973 45.100 -0.070 0.000 1.011 358 G HN 0.523 nan 8.290 nan 0.000 0.498 359 M N -0.904 118.476 119.600 -0.368 0.000 2.476 359 M HA 0.433 4.913 4.480 0.000 0.000 0.262 359 M C 0.028 176.000 176.300 -0.547 0.000 1.111 359 M CA 0.844 55.860 55.300 -0.474 0.000 1.127 359 M CB 0.059 32.190 32.600 -0.782 0.000 1.376 359 M HN 0.334 nan 8.290 nan 0.000 0.465 360 F N -1.033 118.868 119.950 -0.081 0.000 2.541 360 F HA 0.593 5.120 4.527 -0.000 0.000 0.331 360 F C 0.025 175.860 175.800 0.058 0.000 1.057 360 F CA -0.953 57.040 58.000 -0.011 0.000 0.975 360 F CB 1.765 40.742 39.000 -0.039 0.000 1.246 360 F HN -0.289 nan 8.300 nan 0.000 0.484 361 S N 0.396 116.299 115.700 0.338 0.000 2.548 361 S HA 0.438 4.908 4.470 0.000 0.000 0.278 361 S C -1.278 173.500 174.600 0.295 0.000 1.150 361 S CA -0.759 57.664 58.200 0.372 0.000 0.907 361 S CB 1.235 64.686 63.200 0.417 0.000 1.108 361 S HN 0.605 nan 8.310 nan 0.000 0.459 362 R N 3.626 124.284 120.500 0.263 0.000 2.229 362 R HA 0.411 4.751 4.340 0.000 0.000 0.328 362 R C 0.898 177.393 176.300 0.324 0.000 1.009 362 R CA -0.360 55.823 56.100 0.139 0.000 0.864 362 R CB 0.644 30.802 30.300 -0.236 0.000 1.085 362 R HN 0.654 nan 8.270 nan 0.000 0.453 363 L N 1.941 123.346 121.223 0.302 0.000 2.217 363 L HA 0.004 4.344 4.340 0.000 0.000 0.211 363 L C 1.326 178.376 176.870 0.301 0.000 1.107 363 L CA 1.270 56.351 54.840 0.400 0.000 0.783 363 L CB -0.055 42.185 42.059 0.302 0.000 0.919 363 L HN 1.075 nan 8.230 nan 0.000 0.442 364 G N -0.359 108.575 108.800 0.224 0.000 2.131 364 G HA2 -0.210 3.750 3.960 0.000 0.000 0.223 364 G HA3 -0.210 3.750 3.960 0.000 0.000 0.223 364 G C 0.253 175.234 174.900 0.136 0.000 0.990 364 G CA -0.046 45.161 45.100 0.178 0.000 0.671 364 G HN 0.514 nan 8.290 nan 0.000 0.521 365 A N 0.275 123.179 122.820 0.140 0.000 2.340 365 A HA 0.837 5.157 4.320 0.000 0.000 0.268 365 A C 0.964 178.597 177.584 0.081 0.000 1.100 365 A CA 0.908 53.011 52.037 0.109 0.000 0.803 365 A CB 0.474 19.538 19.000 0.106 0.000 1.043 365 A HN 1.770 nan 8.150 nan 0.000 0.488 366 T N -0.381 114.212 114.554 0.065 0.000 2.847 366 T HA 0.439 4.789 4.350 0.000 0.000 0.279 366 T C -1.980 172.745 174.700 0.042 0.000 0.984 366 T CA -1.396 60.734 62.100 0.050 0.000 0.988 366 T CB 0.774 69.667 68.868 0.041 0.000 1.040 366 T HN 0.277 nan 8.240 nan 0.000 0.528 367 P HA -0.065 nan 4.420 nan 0.000 0.216 367 P C 1.289 178.604 177.300 0.024 0.000 1.150 367 P CA 1.058 64.173 63.100 0.026 0.000 0.843 367 P CB 0.058 31.771 31.700 0.021 0.000 0.787 368 E N -0.596 119.620 120.200 0.027 0.000 2.051 368 E HA -0.204 4.146 4.350 0.000 0.000 0.192 368 E C 2.180 178.800 176.600 0.033 0.000 0.991 368 E CA 1.291 57.706 56.400 0.026 0.000 0.799 368 E CB -0.678 29.038 29.700 0.027 0.000 0.748 368 E HN 0.363 nan 8.360 nan 0.000 0.449 369 Q N -0.130 119.695 119.800 0.042 0.000 2.050 369 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 369 Q C 2.304 178.332 176.000 0.046 0.000 0.980 369 Q CA 1.466 57.300 55.803 0.052 0.000 0.840 369 Q CB -0.137 28.638 28.738 0.062 0.000 0.898 369 Q HN 0.164 nan 8.270 nan 0.000 0.424 370 V N 2.332 122.268 119.914 0.037 0.000 2.332 370 V HA -0.297 3.823 4.120 0.000 0.000 0.248 370 V C 2.287 178.381 176.094 0.001 0.000 1.055 370 V CA 2.289 64.603 62.300 0.024 0.000 1.038 370 V CB -0.614 31.223 31.823 0.024 0.000 0.651 370 V HN 0.476 nan 8.190 nan 0.000 0.450 371 K N -0.161 120.240 120.400 0.001 0.000 2.296 371 K HA -0.086 4.234 4.320 0.000 0.000 0.200 371 K C 2.217 178.814 176.600 -0.005 0.000 1.048 371 K CA 0.899 57.174 56.287 -0.020 0.000 0.966 371 K CB -0.219 32.274 32.500 -0.012 0.000 0.754 371 K HN 0.252 nan 8.250 nan 0.000 0.466 372 R N 0.898 121.415 120.500 0.029 0.000 2.090 372 R HA 0.086 4.426 4.340 0.000 0.000 0.228 372 R C 2.248 178.617 176.300 0.114 0.000 1.110 372 R CA 1.046 57.181 56.100 0.057 0.000 0.973 372 R CB -0.214 30.131 30.300 0.074 0.000 0.869 372 R HN 0.253 nan 8.270 nan 0.000 0.440 373 I N 0.738 121.379 120.570 0.118 0.000 2.202 373 I HA -0.293 3.877 4.170 0.000 0.000 0.242 373 I C 2.706 178.912 176.117 0.147 0.000 1.091 373 I CA 1.138 62.554 61.300 0.192 0.000 1.368 373 I CB -0.288 37.750 38.000 0.063 0.000 1.058 373 I HN 0.124 nan 8.210 nan 0.000 0.410 374 K N 1.655 122.043 120.400 -0.021 0.000 1.985 374 K HA -0.240 4.080 4.320 0.000 0.000 0.210 374 K C 1.971 178.502 176.600 -0.114 0.000 1.047 374 K CA 2.312 58.484 56.287 -0.192 0.000 0.932 374 K CB -0.227 32.037 32.500 -0.393 0.000 0.716 374 K HN 0.530 nan 8.250 nan 0.000 0.439 375 E N -0.175 119.982 120.200 -0.072 0.000 2.204 375 E HA -0.168 4.182 4.350 0.000 0.000 0.194 375 E C 1.369 177.933 176.600 -0.059 0.000 0.989 375 E CA 1.178 57.548 56.400 -0.049 0.000 0.824 375 E CB -0.001 29.678 29.700 -0.035 0.000 0.756 375 E HN 0.449 nan 8.360 nan 0.000 0.477 376 E N -0.672 119.491 120.200 -0.063 0.000 2.307 376 E HA 0.073 4.423 4.350 0.000 0.000 0.195 376 E C 0.886 177.200 176.600 -0.476 0.000 0.975 376 E CA 0.352 56.602 56.400 -0.251 0.000 0.878 376 E CB 0.204 29.739 29.700 -0.274 0.000 0.845 376 E HN 0.288 nan 8.360 nan 0.000 0.488 377 F N -0.738 119.207 119.950 -0.008 0.000 2.728 377 F HA 0.311 4.838 4.527 0.000 0.000 0.314 377 F C 1.456 177.277 175.800 0.035 0.000 1.094 377 F CA 0.310 58.315 58.000 0.009 0.000 1.217 377 F CB 1.413 40.416 39.000 0.005 0.000 1.056 377 F HN 0.050 nan 8.300 nan 0.000 0.577 378 G N 1.568 110.464 108.800 0.161 0.000 2.168 378 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 378 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 378 G C 0.224 175.310 174.900 0.310 0.000 0.977 378 G CA 0.058 45.282 45.100 0.208 0.000 0.659 378 G HN 0.316 nan 8.290 nan 0.000 0.533 379 I N 0.843 121.540 120.570 0.212 0.000 2.312 379 I HA 0.398 4.568 4.170 0.000 0.000 0.291 379 I C 0.165 176.357 176.117 0.126 0.000 1.031 379 I CA -0.965 60.464 61.300 0.215 0.000 1.293 379 I CB 0.499 38.574 38.000 0.125 0.000 1.403 379 I HN -0.009 nan 8.210 nan 0.000 0.484 380 Y N 7.228 127.609 120.300 0.134 0.000 2.334 380 Y HA 0.650 5.200 4.550 0.000 0.000 0.328 380 Y C 0.422 176.344 175.900 0.036 0.000 1.130 380 Y CA -0.656 57.505 58.100 0.101 0.000 1.163 380 Y CB 1.507 40.050 38.460 0.138 0.000 1.207 380 Y HN 0.505 nan 8.280 nan 0.000 0.471 381 M N -0.574 119.112 119.600 0.143 0.000 2.773 381 M HA 0.642 5.122 4.480 0.000 0.000 0.270 381 M C -1.872 174.474 176.300 0.076 0.000 1.238 381 M CA -1.186 54.170 55.300 0.094 0.000 0.832 381 M CB 1.219 33.862 32.600 0.072 0.000 1.672 381 M HN 0.131 nan 8.290 nan 0.000 0.480 382 V N 2.074 122.020 119.914 0.054 0.000 2.740 382 V HA 0.179 4.299 4.120 0.000 0.000 0.303 382 V C 1.632 177.740 176.094 0.023 0.000 1.054 382 V CA 1.111 63.427 62.300 0.027 0.000 1.106 382 V CB 0.916 32.731 31.823 -0.012 0.000 0.957 382 V HN 1.100 nan 8.190 nan 0.000 0.486 383 G N 2.886 111.696 108.800 0.018 0.000 2.532 383 G HA2 -0.231 3.729 3.960 0.000 0.000 0.222 383 G HA3 -0.231 3.729 3.960 0.000 0.000 0.222 383 G C 0.815 175.723 174.900 0.014 0.000 1.102 383 G CA 0.941 46.050 45.100 0.016 0.000 0.742 383 G HN 0.966 nan 8.290 nan 0.000 0.577 384 D N -0.568 119.833 120.400 0.003 0.000 2.395 384 D HA 0.060 4.700 4.640 0.000 0.000 0.226 384 D C 1.207 177.517 176.300 0.016 0.000 1.146 384 D CA 0.633 54.634 54.000 0.002 0.000 0.830 384 D CB -0.627 40.157 40.800 -0.027 0.000 0.958 384 D HN 0.482 nan 8.370 nan 0.000 0.501 385 S N -0.904 114.817 115.700 0.035 0.000 3.672 385 S HA -0.312 4.158 4.470 0.000 0.000 0.319 385 S C 0.244 174.888 174.600 0.072 0.000 1.151 385 S CA 0.345 58.584 58.200 0.064 0.000 0.911 385 S CB -2.483 60.773 63.200 0.093 0.000 0.939 385 S HN 0.673 nan 8.310 nan 0.000 0.524 386 R N 1.444 121.969 120.500 0.041 0.000 2.221 386 R HA 0.671 5.011 4.340 0.000 0.000 0.327 386 R C 0.601 176.970 176.300 0.116 0.000 1.033 386 R CA -0.387 55.745 56.100 0.053 0.000 0.887 386 R CB 0.294 30.563 30.300 -0.050 0.000 1.057 386 R HN 0.708 nan 8.270 nan 0.000 0.455 387 I N 0.750 121.429 120.570 0.183 0.000 2.863 387 I HA 0.469 4.639 4.170 0.000 0.000 0.311 387 I C -0.635 175.652 176.117 0.284 0.000 1.026 387 I CA -1.190 60.224 61.300 0.189 0.000 1.077 387 I CB 1.909 39.988 38.000 0.131 0.000 1.262 387 I HN 0.409 nan 8.210 nan 0.000 0.461 388 N N 3.871 122.688 118.700 0.196 0.000 2.444 388 N HA 0.307 5.047 4.740 0.000 0.000 0.262 388 N C 0.595 176.110 175.510 0.007 0.000 0.974 388 N CA -0.578 52.521 53.050 0.083 0.000 0.933 388 N CB 1.381 39.907 38.487 0.065 0.000 1.137 388 N HN 0.683 nan 8.380 nan 0.000 0.498 389 I N 2.467 123.026 120.570 -0.019 0.000 2.286 389 I HA -0.200 3.970 4.170 0.000 0.000 0.248 389 I C 2.105 178.215 176.117 -0.012 0.000 1.115 389 I CA 0.906 62.206 61.300 0.000 0.000 1.392 389 I CB -1.537 36.473 38.000 0.017 0.000 1.065 389 I HN 0.598 nan 8.210 nan 0.000 0.418 390 A N 0.874 123.677 122.820 -0.028 0.000 2.076 390 A HA -0.076 4.244 4.320 0.000 0.000 0.220 390 A C 2.286 179.798 177.584 -0.119 0.000 1.160 390 A CA 1.610 53.610 52.037 -0.061 0.000 0.653 390 A CB -1.158 17.781 19.000 -0.101 0.000 0.801 390 A HN 0.462 nan 8.150 nan 0.000 0.455 391 G N -0.996 107.752 108.800 -0.087 0.000 3.026 391 G HA2 0.380 4.340 3.960 0.000 0.000 0.208 391 G HA3 0.380 4.340 3.960 0.000 0.000 0.208 391 G C 0.381 175.248 174.900 -0.056 0.000 1.169 391 G CA -0.166 44.884 45.100 -0.084 0.000 0.788 391 G HN 0.390 nan 8.290 nan 0.000 0.533 392 L N 0.234 121.431 121.223 -0.044 0.000 2.358 392 L HA 0.593 4.933 4.340 0.000 0.000 0.268 392 L C -0.017 176.834 176.870 -0.032 0.000 1.032 392 L CA -1.074 53.748 54.840 -0.031 0.000 0.805 392 L CB 1.907 43.952 42.059 -0.023 0.000 1.253 392 L HN 0.314 nan 8.230 nan 0.000 0.452 393 N N -2.186 116.498 118.700 -0.026 0.000 3.339 393 N HA 0.127 4.867 4.740 0.000 0.000 0.275 393 N C -0.427 175.071 175.510 -0.020 0.000 1.514 393 N CA -0.698 52.338 53.050 -0.023 0.000 0.879 393 N CB 0.350 38.821 38.487 -0.027 0.000 1.557 393 N HN 0.312 nan 8.380 nan 0.000 0.524 394 D N -0.542 119.848 120.400 -0.017 0.000 2.221 394 D HA -0.053 4.587 4.640 0.000 0.000 0.204 394 D C 0.795 177.087 176.300 -0.013 0.000 0.982 394 D CA 1.411 55.401 54.000 -0.016 0.000 0.857 394 D CB -0.294 40.499 40.800 -0.012 0.000 0.934 394 D HN 0.575 nan 8.370 nan 0.000 0.475 395 N N -0.929 117.765 118.700 -0.010 0.000 2.173 395 N HA -0.060 4.680 4.740 0.000 0.000 0.184 395 N C 1.607 177.116 175.510 -0.002 0.000 1.025 395 N CA 1.329 54.377 53.050 -0.003 0.000 0.852 395 N CB 0.097 38.584 38.487 0.001 0.000 0.998 395 N HN 0.012 nan 8.380 nan 0.000 0.427 396 T N 1.178 115.729 114.554 -0.005 0.000 2.770 396 T HA 0.007 4.357 4.350 0.000 0.000 0.263 396 T C 1.959 176.646 174.700 -0.022 0.000 1.039 396 T CA 0.632 62.730 62.100 -0.004 0.000 1.142 396 T CB -0.276 68.590 68.868 -0.004 0.000 0.868 396 T HN 0.142 nan 8.240 nan 0.000 0.435 397 I N 1.610 122.161 120.570 -0.032 0.000 2.145 397 I HA -0.187 3.983 4.170 0.000 0.000 0.244 397 I C -0.711 175.367 176.117 -0.066 0.000 1.075 397 I CA 1.586 62.855 61.300 -0.052 0.000 1.332 397 I CB -1.220 36.750 38.000 -0.050 0.000 1.033 397 I HN 0.218 nan 8.210 nan 0.000 0.410 398 P HA -0.150 nan 4.420 nan 0.000 0.215 398 P C 1.832 179.096 177.300 -0.061 0.000 1.157 398 P CA 1.558 64.628 63.100 -0.051 0.000 0.863 398 P CB 0.001 31.685 31.700 -0.027 0.000 0.787 399 I N -1.078 119.469 120.570 -0.037 0.000 2.142 399 I HA -0.216 3.954 4.170 0.000 0.000 0.240 399 I C 2.429 178.472 176.117 -0.123 0.000 1.078 399 I CA 1.255 62.536 61.300 -0.031 0.000 1.343 399 I CB -0.829 37.189 38.000 0.030 0.000 1.046 399 I HN -0.049 nan 8.210 nan 0.000 0.405 400 L N 1.052 122.209 121.223 -0.110 0.000 2.083 400 L HA -0.203 4.137 4.340 0.000 0.000 0.209 400 L C 2.716 179.451 176.870 -0.224 0.000 1.083 400 L CA 2.038 56.787 54.840 -0.152 0.000 0.752 400 L CB -0.622 41.382 42.059 -0.092 0.000 0.899 400 L HN 0.267 nan 8.230 nan 0.000 0.433 401 A N 0.013 122.710 122.820 -0.206 0.000 1.877 401 A HA -0.252 4.068 4.320 0.000 0.000 0.216 401 A C 2.446 179.864 177.584 -0.277 0.000 1.186 401 A CA 1.612 53.496 52.037 -0.254 0.000 0.620 401 A CB -0.619 18.262 19.000 -0.198 0.000 0.822 401 A HN 0.444 nan 8.150 nan 0.000 0.443 402 R N -0.379 119.975 120.500 -0.244 0.000 2.073 402 R HA -0.112 4.228 4.340 0.000 0.000 0.234 402 R C 2.377 178.403 176.300 -0.457 0.000 1.134 402 R CA 1.483 57.434 56.100 -0.249 0.000 0.952 402 R CB -0.492 29.724 30.300 -0.140 0.000 0.850 402 R HN 0.428 nan 8.270 nan 0.000 0.433 403 A N 1.450 123.793 122.820 -0.796 0.000 1.903 403 A HA -0.211 4.109 4.320 0.000 0.000 0.219 403 A C 2.206 179.475 177.584 -0.525 0.000 1.191 403 A CA 1.816 53.115 52.037 -1.230 0.000 0.638 403 A CB -0.673 17.706 19.000 -1.035 0.000 0.823 403 A HN 0.402 nan 8.150 nan 0.000 0.451 404 I N -0.174 120.184 120.570 -0.353 0.000 2.163 404 I HA -0.256 3.914 4.170 0.000 0.000 0.243 404 I C 2.205 178.247 176.117 -0.125 0.000 1.085 404 I CA 1.121 62.294 61.300 -0.212 0.000 1.347 404 I CB -0.333 37.472 38.000 -0.326 0.000 1.044 404 I HN 0.276 nan 8.210 nan 0.000 0.408 405 I N 0.419 120.886 120.570 -0.172 0.000 2.315 405 I HA -0.228 3.942 4.170 0.000 0.000 0.248 405 I C 2.525 178.641 176.117 -0.002 0.000 1.117 405 I CA 1.416 62.685 61.300 -0.052 0.000 1.404 405 I CB -1.281 36.675 38.000 -0.073 0.000 1.071 405 I HN 0.251 nan 8.210 nan 0.000 0.419 406 E N 1.270 121.448 120.200 -0.037 0.000 2.077 406 E HA -0.132 4.218 4.350 0.000 0.000 0.193 406 E C 1.966 178.626 176.600 0.100 0.000 0.989 406 E CA 1.014 57.454 56.400 0.067 0.000 0.800 406 E CB -0.062 29.749 29.700 0.186 0.000 0.746 406 E HN 0.264 nan 8.360 nan 0.000 0.452 407 V N -0.178 119.782 119.914 0.076 0.000 3.573 407 V HA 0.149 4.269 4.120 0.000 0.000 0.270 407 V C 1.192 177.334 176.094 0.080 0.000 1.221 407 V CA 0.616 62.972 62.300 0.093 0.000 1.163 407 V CB -0.788 31.088 31.823 0.089 0.000 0.847 407 V HN 0.472 nan 8.190 nan 0.000 0.468 408 G N 0.957 109.806 108.800 0.081 0.000 2.314 408 G HA2 -0.204 3.756 3.960 0.000 0.000 0.292 408 G HA3 -0.204 3.756 3.960 0.000 0.000 0.292 408 G C 0.068 175.036 174.900 0.113 0.000 1.059 408 G CA 0.345 45.501 45.100 0.093 0.000 0.982 408 G HN 0.363 nan 8.290 nan 0.000 0.505 409 V N 0.000 120.009 119.914 0.159 0.000 2.409 409 V HA 0.000 4.120 4.120 0.000 0.000 0.244 409 V CA 0.000 62.418 62.300 0.196 0.000 1.235 409 V CB 0.000 31.966 31.823 0.239 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556