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 1ay4_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 0.000 176.304 176.300 0.007 0.000 1.140 5 M CA 0.000 55.304 55.300 0.006 0.000 0.988 5 M CB 0.000 32.604 32.600 0.006 0.000 1.302 6 L N 1.760 122.988 121.223 0.008 0.000 2.549 6 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 6 L C 2.191 179.066 176.870 0.008 0.000 1.162 6 L CA 1.368 56.213 54.840 0.009 0.000 0.834 6 L CB -0.721 41.343 42.059 0.008 0.000 0.947 6 L HN 0.676 nan 8.230 nan 0.000 0.452 7 G N 1.030 109.834 108.800 0.007 0.000 2.511 7 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 7 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 7 G C 0.857 175.761 174.900 0.006 0.000 1.133 7 G CA 0.282 45.386 45.100 0.006 0.000 0.792 7 G HN 0.597 nan 8.290 nan 0.000 0.539 8 N N -0.153 118.551 118.700 0.007 0.000 2.575 8 N HA 0.327 5.067 4.740 -0.000 0.000 0.275 8 N C -0.473 175.043 175.510 0.010 0.000 1.202 8 N CA -0.364 52.690 53.050 0.008 0.000 0.945 8 N CB 0.580 39.071 38.487 0.006 0.000 1.247 8 N HN 0.072 nan 8.380 nan 0.000 0.510 9 L N 1.473 122.702 121.223 0.011 0.000 2.262 9 L HA 0.282 4.622 4.340 -0.000 0.000 0.288 9 L C 0.146 177.024 176.870 0.013 0.000 1.035 9 L CA -0.841 54.008 54.840 0.015 0.000 0.820 9 L CB 0.629 42.697 42.059 0.014 0.000 1.204 9 L HN 0.274 nan 8.230 nan 0.000 0.424 10 K N 4.897 125.307 120.400 0.016 0.000 2.436 10 K HA 0.288 4.608 4.320 -0.000 0.000 0.275 10 K C -2.326 174.281 176.600 0.012 0.000 0.999 10 K CA -1.390 54.905 56.287 0.014 0.000 0.980 10 K CB -0.415 32.094 32.500 0.016 0.000 0.919 10 K HN 0.337 nan 8.250 nan 0.000 0.484 11 P HA -0.006 nan 4.420 nan 0.000 0.265 11 P C -1.073 176.229 177.300 0.004 0.000 1.193 11 P CA -0.016 63.086 63.100 0.005 0.000 0.765 11 P CB 0.546 32.248 31.700 0.003 0.000 0.823 12 Q N 1.730 121.530 119.800 -0.001 0.000 2.307 12 Q HA 0.610 4.950 4.340 -0.000 0.000 0.262 12 Q C -0.587 175.405 176.000 -0.013 0.000 0.961 12 Q CA -0.569 55.230 55.803 -0.006 0.000 0.882 12 Q CB 1.308 30.039 28.738 -0.011 0.000 1.264 12 Q HN 0.541 nan 8.270 nan 0.000 0.446 13 A N 4.892 127.702 122.820 -0.016 0.000 2.511 13 A HA 0.464 4.784 4.320 -0.000 0.000 0.242 13 A C -1.762 175.805 177.584 -0.029 0.000 1.069 13 A CA -0.745 51.280 52.037 -0.021 0.000 0.763 13 A CB -0.555 18.432 19.000 -0.022 0.000 1.001 13 A HN 0.666 nan 8.150 nan 0.000 0.498 14 P HA 0.260 nan 4.420 nan 0.000 0.296 14 P C -0.788 176.488 177.300 -0.039 0.000 1.295 14 P CA -0.315 62.768 63.100 -0.028 0.000 0.754 14 P CB 0.205 31.894 31.700 -0.018 0.000 1.311 15 D N -0.696 119.681 120.400 -0.038 0.000 2.304 15 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 15 D C 1.096 177.371 176.300 -0.042 0.000 1.107 15 D CA -0.301 53.670 54.000 -0.048 0.000 0.885 15 D CB 0.677 41.453 40.800 -0.041 0.000 1.192 15 D HN 0.209 nan 8.370 nan 0.000 0.436 16 K N 1.596 121.962 120.400 -0.058 0.000 2.013 16 K HA -0.253 4.067 4.320 -0.000 0.000 0.225 16 K C 1.352 177.934 176.600 -0.030 0.000 1.056 16 K CA 1.608 57.864 56.287 -0.051 0.000 0.971 16 K CB -0.137 32.318 32.500 -0.076 0.000 0.731 16 K HN 0.416 nan 8.250 nan 0.000 0.450 17 I N 1.225 121.777 120.570 -0.030 0.000 3.111 17 I HA -0.122 4.048 4.170 -0.000 0.000 0.272 17 I C 1.967 178.083 176.117 -0.002 0.000 1.268 17 I CA 0.291 61.583 61.300 -0.013 0.000 1.467 17 I CB -0.199 37.788 38.000 -0.021 0.000 1.087 17 I HN 0.268 nan 8.210 nan 0.000 0.467 18 L N 0.989 122.207 121.223 -0.009 0.000 2.034 18 L HA -0.357 3.983 4.340 -0.000 0.000 0.217 18 L C 2.648 179.524 176.870 0.011 0.000 1.077 18 L CA 2.132 56.970 54.840 -0.002 0.000 0.769 18 L CB -0.307 41.747 42.059 -0.009 0.000 0.890 18 L HN 0.305 nan 8.230 nan 0.000 0.435 19 A N -0.556 122.273 122.820 0.015 0.000 1.877 19 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 19 A C 2.163 179.778 177.584 0.053 0.000 1.186 19 A CA 1.823 53.877 52.037 0.028 0.000 0.620 19 A CB -0.918 18.097 19.000 0.025 0.000 0.822 19 A HN 0.497 nan 8.150 nan 0.000 0.443 20 L N -0.558 120.702 121.223 0.062 0.000 2.131 20 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 20 L C 2.472 179.402 176.870 0.101 0.000 1.092 20 L CA 1.907 56.813 54.840 0.111 0.000 0.759 20 L CB -0.407 41.716 42.059 0.108 0.000 0.903 20 L HN 0.447 nan 8.230 nan 0.000 0.435 21 M N -1.501 118.129 119.600 0.051 0.000 2.175 21 M HA -0.085 4.394 4.480 -0.000 0.000 0.264 21 M C 2.115 178.459 176.300 0.073 0.000 1.063 21 M CA 1.653 56.978 55.300 0.042 0.000 1.119 21 M CB -0.926 31.681 32.600 0.011 0.000 1.377 21 M HN 0.396 nan 8.290 nan 0.000 0.415 22 G N -0.337 108.493 108.800 0.051 0.000 2.421 22 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 22 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 22 G C 1.365 176.286 174.900 0.035 0.000 1.143 22 G CA 0.610 45.732 45.100 0.036 0.000 0.784 22 G HN 0.530 nan 8.290 nan 0.000 0.541 23 E N -0.405 119.835 120.200 0.067 0.000 2.047 23 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 23 E C 2.023 178.634 176.600 0.017 0.000 0.987 23 E CA 0.648 57.103 56.400 0.092 0.000 0.799 23 E CB -0.271 29.543 29.700 0.189 0.000 0.752 23 E HN 0.339 nan 8.360 nan 0.000 0.449 24 F N 1.828 121.625 119.950 -0.255 0.000 2.069 24 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 24 F C 2.413 178.021 175.800 -0.320 0.000 1.113 24 F CA 1.652 59.275 58.000 -0.628 0.000 1.214 24 F CB -0.186 38.434 39.000 -0.634 0.000 0.978 24 F HN -0.103 nan 8.300 nan 0.000 0.474 25 R N 0.261 120.655 120.500 -0.176 0.000 2.103 25 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 25 R C 2.319 178.494 176.300 -0.209 0.000 1.142 25 R CA 1.361 57.345 56.100 -0.195 0.000 0.960 25 R CB -1.039 29.240 30.300 -0.035 0.000 0.858 25 R HN 0.448 nan 8.270 nan 0.000 0.439 26 A N 0.904 123.641 122.820 -0.139 0.000 2.015 26 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 26 A C 0.864 178.377 177.584 -0.119 0.000 1.163 26 A CA 0.375 52.354 52.037 -0.096 0.000 0.646 26 A CB -0.310 18.665 19.000 -0.041 0.000 0.806 26 A HN 0.253 nan 8.150 nan 0.000 0.448 27 D N 0.651 120.943 120.400 -0.179 0.000 2.451 27 D HA 0.026 4.666 4.640 -0.000 0.000 0.254 27 D C -1.460 174.741 176.300 -0.165 0.000 1.204 27 D CA -0.776 53.136 54.000 -0.146 0.000 0.896 27 D CB 0.959 41.654 40.800 -0.176 0.000 1.136 27 D HN 0.228 nan 8.370 nan 0.000 0.499 28 P HA 0.021 nan 4.420 nan 0.000 0.249 28 P C 0.143 177.402 177.300 -0.069 0.000 1.229 28 P CA 0.058 63.110 63.100 -0.079 0.000 0.788 28 P CB 0.430 32.100 31.700 -0.050 0.000 1.072 29 R N 1.176 121.638 120.500 -0.063 0.000 2.449 29 R HA 0.148 4.488 4.340 -0.000 0.000 0.296 29 R C 0.427 176.702 176.300 -0.043 0.000 1.047 29 R CA 0.093 56.171 56.100 -0.036 0.000 1.018 29 R CB 0.138 30.437 30.300 -0.002 0.000 0.962 29 R HN 0.300 nan 8.270 nan 0.000 0.428 30 Q N 1.052 120.837 119.800 -0.025 0.000 2.293 30 Q HA 0.236 4.576 4.340 -0.000 0.000 0.263 30 Q C 0.857 176.861 176.000 0.007 0.000 1.002 30 Q CA 0.447 56.240 55.803 -0.016 0.000 0.910 30 Q CB 1.192 29.924 28.738 -0.011 0.000 1.185 30 Q HN 0.954 nan 8.270 nan 0.000 0.401 31 G N 2.091 110.902 108.800 0.018 0.000 2.144 31 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 31 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 31 G C -0.090 174.864 174.900 0.090 0.000 0.988 31 G CA 0.022 45.152 45.100 0.050 0.000 0.659 31 G HN 0.594 nan 8.290 nan 0.000 0.522 32 K N -0.080 120.373 120.400 0.088 0.000 2.276 32 K HA 0.669 4.989 4.320 -0.000 0.000 0.259 32 K C -0.013 176.766 176.600 0.297 0.000 1.001 32 K CA -0.203 56.197 56.287 0.187 0.000 0.927 32 K CB 1.157 33.698 32.500 0.068 0.000 0.969 32 K HN 0.255 nan 8.250 nan 0.000 0.490 33 I N 0.769 121.584 120.570 0.409 0.000 2.582 33 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 33 I C -1.262 175.017 176.117 0.269 0.000 1.066 33 I CA -0.965 60.516 61.300 0.301 0.000 1.053 33 I CB 2.187 40.295 38.000 0.180 0.000 1.241 33 I HN 0.686 nan 8.210 nan 0.000 0.421 34 D N 5.691 126.061 120.400 -0.049 0.000 2.414 34 D HA 0.394 5.034 4.640 -0.000 0.000 0.232 34 D C -0.243 175.971 176.300 -0.143 0.000 1.070 34 D CA -0.222 53.572 54.000 -0.343 0.000 0.839 34 D CB 1.544 41.717 40.800 -1.044 0.000 1.079 34 D HN 0.215 nan 8.370 nan 0.000 0.521 35 L N 3.212 124.416 121.223 -0.032 0.000 2.857 35 L HA 0.400 4.740 4.340 -0.000 0.000 0.249 35 L C 1.922 178.812 176.870 0.034 0.000 1.172 35 L CA 0.155 55.006 54.840 0.018 0.000 0.980 35 L CB 0.613 42.706 42.059 0.056 0.000 1.299 35 L HN 0.607 nan 8.230 nan 0.000 0.535 36 G N -0.661 108.131 108.800 -0.014 0.000 2.939 36 G HA2 0.133 4.093 3.960 -0.000 0.000 0.210 36 G HA3 0.133 4.093 3.960 -0.000 0.000 0.210 36 G C 0.588 175.485 174.900 -0.005 0.000 1.160 36 G CA 0.371 45.466 45.100 -0.008 0.000 0.770 36 G HN 0.158 nan 8.290 nan 0.000 0.543 37 V N -1.032 118.875 119.914 -0.012 0.000 2.788 37 V HA 0.505 4.625 4.120 -0.000 0.000 0.307 37 V C 1.244 177.438 176.094 0.167 0.000 1.069 37 V CA 0.283 62.592 62.300 0.015 0.000 1.173 37 V CB 1.065 32.865 31.823 -0.038 0.000 0.925 37 V HN 0.059 nan 8.190 nan 0.000 0.492 38 G N 2.969 111.867 108.800 0.163 0.000 3.434 38 G HA2 0.482 4.442 3.960 -0.000 0.000 0.258 38 G HA3 0.482 4.442 3.960 -0.000 0.000 0.258 38 G C 0.133 175.232 174.900 0.333 0.000 1.128 38 G CA 0.521 45.836 45.100 0.359 0.000 0.792 38 G HN 1.420 nan 8.290 nan 0.000 0.539 39 V N -3.723 116.280 119.914 0.148 0.000 3.102 39 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 39 V C -0.560 175.606 176.094 0.121 0.000 1.135 39 V CA -2.108 60.230 62.300 0.064 0.000 1.022 39 V CB 1.501 33.132 31.823 -0.321 0.000 1.056 39 V HN 0.099 nan 8.190 nan 0.000 0.436 40 Y N 2.028 122.417 120.300 0.147 0.000 2.480 40 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 40 Y C 0.012 175.978 175.900 0.110 0.000 1.220 40 Y CA 0.181 58.375 58.100 0.158 0.000 1.430 40 Y CB 0.705 39.345 38.460 0.299 0.000 1.311 40 Y HN 0.705 nan 8.280 nan 0.000 0.575 41 K N 4.980 124.870 120.400 -0.851 0.000 2.482 41 K HA 0.199 4.519 4.320 -0.000 0.000 0.251 41 K C -1.057 175.001 176.600 -0.904 0.000 0.936 41 K CA -0.769 55.154 56.287 -0.607 0.000 0.791 41 K CB 1.515 33.830 32.500 -0.308 0.000 1.213 41 K HN 0.848 nan 8.250 nan 0.000 0.428 42 D N 0.548 120.664 120.400 -0.472 0.000 2.440 42 D HA 0.204 4.844 4.640 -0.000 0.000 0.269 42 D C 1.069 177.309 176.300 -0.100 0.000 1.249 42 D CA -0.348 53.530 54.000 -0.202 0.000 1.055 42 D CB 0.239 41.084 40.800 0.075 0.000 1.104 42 D HN 0.327 nan 8.370 nan 0.000 0.561 43 A N -0.693 122.127 122.820 -0.000 0.000 1.940 43 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 43 A C 1.938 179.520 177.584 -0.004 0.000 1.176 43 A CA 2.565 54.604 52.037 0.004 0.000 0.631 43 A CB -1.439 17.581 19.000 0.033 0.000 0.814 43 A HN 0.753 nan 8.150 nan 0.000 0.446 44 T N -3.988 110.581 114.554 0.026 0.000 3.219 44 T HA 0.406 4.756 4.350 -0.000 0.000 0.249 44 T C 1.198 175.825 174.700 -0.122 0.000 1.099 44 T CA 0.945 63.066 62.100 0.035 0.000 0.988 44 T CB -0.359 68.622 68.868 0.188 0.000 0.999 44 T HN 1.744 nan 8.240 nan 0.000 0.550 45 G N 0.860 109.565 108.800 -0.157 0.000 2.160 45 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.251 45 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.251 45 G C -0.190 174.485 174.900 -0.376 0.000 1.008 45 G CA 0.326 45.269 45.100 -0.261 0.000 0.724 45 G HN 0.782 nan 8.290 nan 0.000 0.514 46 H N -1.138 117.898 119.070 -0.056 0.000 2.737 46 H HA 0.705 5.261 4.556 -0.000 0.000 0.358 46 H C -0.091 175.221 175.328 -0.027 0.000 1.187 46 H CA -0.166 55.865 56.048 -0.027 0.000 1.221 46 H CB 1.721 31.487 29.762 0.006 0.000 1.799 46 H HN 0.061 nan 8.280 nan 0.000 0.568 47 T N 4.002 118.663 114.554 0.178 0.000 3.253 47 T HA 0.203 4.553 4.350 -0.000 0.000 0.391 47 T C -2.241 172.595 174.700 0.226 0.000 1.527 47 T CA -1.227 60.984 62.100 0.185 0.000 1.268 47 T CB 0.065 69.003 68.868 0.116 0.000 1.126 47 T HN 0.435 nan 8.240 nan 0.000 0.620 48 P HA 0.331 nan 4.420 nan 0.000 0.272 48 P C -0.412 177.008 177.300 0.201 0.000 1.240 48 P CA -0.512 62.693 63.100 0.175 0.000 0.791 48 P CB 1.174 32.966 31.700 0.154 0.000 0.978 49 I N 1.455 122.116 120.570 0.152 0.000 2.342 49 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 49 I C 1.191 177.401 176.117 0.155 0.000 1.010 49 I CA -0.684 60.716 61.300 0.167 0.000 1.308 49 I CB 0.540 38.634 38.000 0.158 0.000 1.400 49 I HN 0.210 nan 8.210 nan 0.000 0.488 50 M N 5.651 125.357 119.600 0.176 0.000 2.250 50 M HA 0.067 4.547 4.480 -0.000 0.000 0.337 50 M C 1.428 177.826 176.300 0.163 0.000 1.161 50 M CA 0.408 55.808 55.300 0.168 0.000 1.088 50 M CB 0.324 33.051 32.600 0.212 0.000 1.639 50 M HN 0.548 nan 8.290 nan 0.000 0.447 51 R N 1.960 122.540 120.500 0.134 0.000 2.103 51 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 51 R C 2.097 178.490 176.300 0.155 0.000 1.142 51 R CA 1.890 58.068 56.100 0.129 0.000 0.960 51 R CB -0.655 29.700 30.300 0.091 0.000 0.858 51 R HN 0.877 nan 8.270 nan 0.000 0.439 52 A N 0.635 123.550 122.820 0.159 0.000 1.969 52 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 52 A C 2.353 180.002 177.584 0.107 0.000 1.169 52 A CA 1.096 53.218 52.037 0.142 0.000 0.635 52 A CB -0.242 18.875 19.000 0.195 0.000 0.810 52 A HN 0.119 nan 8.150 nan 0.000 0.445 53 V N -0.577 119.415 119.914 0.131 0.000 2.379 53 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 53 V C 2.484 178.629 176.094 0.085 0.000 1.044 53 V CA 1.971 64.323 62.300 0.087 0.000 1.036 53 V CB -0.935 30.961 31.823 0.121 0.000 0.664 53 V HN 0.793 nan 8.190 nan 0.000 0.453 54 H N 0.652 119.753 119.070 0.052 0.000 2.353 54 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 54 H C 2.237 177.584 175.328 0.033 0.000 1.090 54 H CA 1.827 57.902 56.048 0.046 0.000 1.327 54 H CB 0.156 29.948 29.762 0.050 0.000 1.383 54 H HN 0.391 nan 8.280 nan 0.000 0.508 55 A N 0.982 123.839 122.820 0.063 0.000 1.969 55 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 55 A C 2.660 180.217 177.584 -0.046 0.000 1.169 55 A CA 1.457 53.499 52.037 0.008 0.000 0.635 55 A CB -0.840 18.200 19.000 0.067 0.000 0.810 55 A HN 0.562 nan 8.150 nan 0.000 0.445 56 A N -0.214 122.580 122.820 -0.042 0.000 1.898 56 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 56 A C 1.913 179.436 177.584 -0.101 0.000 1.181 56 A CA 1.509 53.502 52.037 -0.073 0.000 0.620 56 A CB -0.484 18.458 19.000 -0.096 0.000 0.819 56 A HN 0.603 nan 8.150 nan 0.000 0.442 57 E N -0.754 119.376 120.200 -0.116 0.000 2.110 57 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 57 E C 2.227 178.773 176.600 -0.089 0.000 0.988 57 E CA 1.244 57.588 56.400 -0.093 0.000 0.804 57 E CB -0.123 29.544 29.700 -0.055 0.000 0.745 57 E HN 0.782 nan 8.360 nan 0.000 0.458 58 Q N 0.671 120.381 119.800 -0.151 0.000 2.079 58 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 58 Q C 2.205 178.170 176.000 -0.058 0.000 0.974 58 Q CA 1.040 56.770 55.803 -0.121 0.000 0.840 58 Q CB 0.151 28.801 28.738 -0.147 0.000 0.898 58 Q HN 0.127 nan 8.270 nan 0.000 0.430 59 R N -0.231 120.237 120.500 -0.052 0.000 2.073 59 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 59 R C 2.340 178.628 176.300 -0.019 0.000 1.134 59 R CA 1.744 57.826 56.100 -0.030 0.000 0.952 59 R CB -0.317 29.965 30.300 -0.031 0.000 0.850 59 R HN 0.385 nan 8.270 nan 0.000 0.433 60 M N 0.479 120.065 119.600 -0.022 0.000 2.108 60 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 60 M C 2.378 178.695 176.300 0.027 0.000 1.066 60 M CA 1.501 56.807 55.300 0.010 0.000 1.107 60 M CB -0.320 32.285 32.600 0.010 0.000 1.356 60 M HN 0.166 nan 8.290 nan 0.000 0.406 61 L N 0.034 121.266 121.223 0.015 0.000 2.079 61 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 61 L C 2.053 178.924 176.870 0.002 0.000 1.081 61 L CA 1.613 56.460 54.840 0.011 0.000 0.752 61 L CB -0.254 41.803 42.059 -0.003 0.000 0.896 61 L HN 0.391 nan 8.230 nan 0.000 0.433 62 E N -1.654 118.545 120.200 -0.003 0.000 2.318 62 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 62 E C 1.797 178.395 176.600 -0.002 0.000 0.998 62 E CA 1.327 57.724 56.400 -0.004 0.000 0.859 62 E CB 0.194 29.890 29.700 -0.006 0.000 0.812 62 E HN 0.563 nan 8.360 nan 0.000 0.492 63 T N -1.632 112.924 114.554 0.002 0.000 3.023 63 T HA 0.076 4.426 4.350 -0.000 0.000 0.249 63 T C 0.959 175.663 174.700 0.006 0.000 1.050 63 T CA -0.267 61.835 62.100 0.004 0.000 1.088 63 T CB 0.271 69.143 68.868 0.007 0.000 0.946 63 T HN -0.179 nan 8.240 nan 0.000 0.480 67 T N 0.413 114.902 114.554 -0.109 0.000 2.865 67 T HA 0.661 5.010 4.350 -0.000 0.000 0.294 67 T C -1.416 173.152 174.700 -0.221 0.000 1.119 67 T CA -0.640 61.372 62.100 -0.147 0.000 1.007 67 T CB 2.048 70.832 68.868 -0.141 0.000 1.225 67 T HN 0.157 nan 8.240 nan 0.000 0.515 68 K N 1.747 121.997 120.400 -0.250 0.000 2.734 68 K HA 0.215 4.535 4.320 -0.000 0.000 0.200 68 K C 0.012 176.387 176.600 -0.374 0.000 1.120 68 K CA -0.315 55.774 56.287 -0.330 0.000 1.067 68 K CB 0.805 33.149 32.500 -0.261 0.000 0.771 68 K HN 0.670 nan 8.250 nan 0.000 0.481 69 T N 0.345 114.695 114.554 -0.340 0.000 2.701 69 T HA 0.068 4.418 4.350 -0.000 0.000 0.303 69 T C 0.381 174.817 174.700 -0.440 0.000 1.030 69 T CA -0.021 61.852 62.100 -0.378 0.000 1.010 69 T CB 0.280 69.008 68.868 -0.234 0.000 1.007 69 T HN -0.012 nan 8.240 nan 0.000 0.532 70 Y N 0.496 120.564 120.300 -0.387 0.000 2.610 70 Y HA 0.398 4.948 4.550 -0.000 0.000 0.332 70 Y C 0.916 176.483 175.900 -0.555 0.000 1.201 70 Y CA -0.139 57.536 58.100 -0.707 0.000 1.465 70 Y CB -0.210 37.661 38.460 -0.982 0.000 1.283 70 Y HN 0.854 nan 8.280 nan 0.000 0.563 71 A N 2.495 125.095 122.820 -0.367 0.000 3.888 71 A HA 0.757 5.077 4.320 -0.000 0.000 0.158 71 A C 0.598 178.239 177.584 0.094 0.000 1.485 71 A CA -0.140 51.838 52.037 -0.098 0.000 1.261 71 A CB -0.597 18.396 19.000 -0.011 0.000 1.670 71 A HN 0.805 nan 8.150 nan 0.000 0.661 72 G N -0.794 108.138 108.800 0.220 0.000 2.370 72 G HA2 0.433 4.393 3.960 -0.000 0.000 0.272 72 G HA3 0.433 4.393 3.960 -0.000 0.000 0.272 72 G C 0.436 175.591 174.900 0.424 0.000 1.208 72 G CA -0.191 45.090 45.100 0.302 0.000 0.856 72 G HN 0.675 nan 8.290 nan 0.000 0.500 73 L N 2.546 123.984 121.223 0.358 0.000 2.191 73 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 73 L C 2.334 179.270 176.870 0.109 0.000 1.103 73 L CA 1.963 56.864 54.840 0.102 0.000 0.769 73 L CB 0.106 42.087 42.059 -0.130 0.000 0.908 73 L HN 0.430 nan 8.230 nan 0.000 0.438 74 S N -0.437 115.343 115.700 0.133 0.000 2.540 74 S HA 0.583 5.053 4.470 -0.000 0.000 0.218 74 S C 0.551 175.246 174.600 0.159 0.000 0.977 74 S CA 0.283 58.559 58.200 0.126 0.000 0.918 74 S CB 0.021 63.282 63.200 0.101 0.000 0.806 74 S HN 0.790 nan 8.310 nan 0.000 0.496 75 G N 1.449 110.356 108.800 0.178 0.000 2.462 75 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.685 75 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.685 75 G C -1.632 173.370 174.900 0.171 0.000 1.295 75 G CA -1.063 44.136 45.100 0.165 0.000 0.941 75 G HN 0.059 nan 8.290 nan 0.000 0.554 76 E N 0.637 120.929 120.200 0.154 0.000 2.283 76 E HA 0.389 4.739 4.350 -0.000 0.000 0.278 76 E C -1.440 175.252 176.600 0.153 0.000 1.027 76 E CA -1.947 54.543 56.400 0.149 0.000 0.843 76 E CB 1.242 31.014 29.700 0.119 0.000 1.062 76 E HN 0.137 nan 8.360 nan 0.000 0.401 77 P HA -0.209 nan 4.420 nan 0.000 0.216 77 P C 1.228 178.565 177.300 0.062 0.000 1.150 77 P CA 1.395 64.543 63.100 0.079 0.000 0.843 77 P CB 0.401 32.138 31.700 0.062 0.000 0.787 78 E N -1.491 118.748 120.200 0.065 0.000 2.077 78 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 78 E C 1.814 178.439 176.600 0.041 0.000 0.989 78 E CA 0.942 57.366 56.400 0.039 0.000 0.800 78 E CB -0.539 29.180 29.700 0.031 0.000 0.746 78 E HN 0.144 nan 8.360 nan 0.000 0.452 79 F N 1.488 121.387 119.950 -0.086 0.000 2.146 79 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 79 F C 2.227 177.981 175.800 -0.077 0.000 1.096 79 F CA 1.574 59.503 58.000 -0.118 0.000 1.275 79 F CB -0.189 38.721 39.000 -0.149 0.000 1.008 79 F HN 0.017 nan 8.300 nan 0.000 0.480 80 Q N 0.079 119.860 119.800 -0.033 0.000 2.061 80 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 80 Q C 2.169 178.075 176.000 -0.157 0.000 0.984 80 Q CA 2.034 57.769 55.803 -0.113 0.000 0.846 80 Q CB -0.297 28.458 28.738 0.027 0.000 0.902 80 Q HN 0.246 nan 8.270 nan 0.000 0.421 81 K N 0.828 121.172 120.400 -0.094 0.000 2.001 81 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 81 K C 1.896 178.427 176.600 -0.114 0.000 1.048 81 K CA 1.443 57.683 56.287 -0.078 0.000 0.932 81 K CB -0.488 31.988 32.500 -0.039 0.000 0.715 81 K HN 0.182 nan 8.250 nan 0.000 0.437 82 A N 0.444 123.178 122.820 -0.144 0.000 1.933 82 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 82 A C 2.158 179.622 177.584 -0.200 0.000 1.175 82 A CA 1.779 53.728 52.037 -0.148 0.000 0.628 82 A CB -0.486 18.427 19.000 -0.144 0.000 0.814 82 A HN 0.312 nan 8.150 nan 0.000 0.444 83 M N -0.676 118.705 119.600 -0.365 0.000 2.132 83 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 83 M C 2.342 178.527 176.300 -0.191 0.000 1.065 83 M CA 1.486 56.569 55.300 -0.362 0.000 1.122 83 M CB -1.760 30.449 32.600 -0.651 0.000 1.365 83 M HN 0.483 nan 8.290 nan 0.000 0.411 84 G N -0.083 108.617 108.800 -0.167 0.000 2.422 84 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 84 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 84 G C 1.496 176.357 174.900 -0.064 0.000 1.146 84 G CA 0.722 45.765 45.100 -0.095 0.000 0.769 84 G HN 0.519 nan 8.290 nan 0.000 0.547 85 E N -0.262 119.900 120.200 -0.062 0.000 2.107 85 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 85 E C 2.370 178.960 176.600 -0.016 0.000 0.982 85 E CA 0.073 56.453 56.400 -0.034 0.000 0.809 85 E CB -0.162 29.522 29.700 -0.028 0.000 0.756 85 E HN 0.275 nan 8.360 nan 0.000 0.459 86 L N 1.045 122.260 121.223 -0.013 0.000 2.083 86 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 86 L C 1.981 178.865 176.870 0.024 0.000 1.083 86 L CA 1.506 56.366 54.840 0.034 0.000 0.752 86 L CB -0.141 41.958 42.059 0.066 0.000 0.899 86 L HN 0.196 nan 8.230 nan 0.000 0.433 87 I N -0.631 119.935 120.570 -0.006 0.000 2.385 87 I HA -0.228 3.941 4.170 -0.000 0.000 0.244 87 I C 1.898 178.000 176.117 -0.026 0.000 1.089 87 I CA 0.754 62.047 61.300 -0.012 0.000 1.410 87 I CB 0.012 37.999 38.000 -0.023 0.000 1.117 87 I HN 0.121 nan 8.210 nan 0.000 0.429 88 L N 0.556 121.760 121.223 -0.031 0.000 2.628 88 L HA 0.327 4.667 4.340 -0.000 0.000 0.229 88 L C 1.350 178.202 176.870 -0.029 0.000 1.137 88 L CA -0.082 54.737 54.840 -0.035 0.000 0.909 88 L CB -0.725 41.314 42.059 -0.034 0.000 1.137 88 L HN 0.415 nan 8.230 nan 0.000 0.470 89 G N 0.934 109.721 108.800 -0.022 0.000 2.602 89 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.306 89 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.306 89 G C 0.493 175.382 174.900 -0.017 0.000 1.301 89 G CA 0.456 45.545 45.100 -0.017 0.000 0.974 89 G HN 0.350 nan 8.290 nan 0.000 0.547 90 D N 1.661 122.052 120.400 -0.015 0.000 2.348 90 D HA 0.084 4.724 4.640 -0.000 0.000 0.216 90 D C 1.702 177.994 176.300 -0.015 0.000 0.970 90 D CA 1.184 55.176 54.000 -0.013 0.000 0.889 90 D CB -0.329 40.464 40.800 -0.011 0.000 0.912 90 D HN 0.635 nan 8.370 nan 0.000 0.524 96 K N 1.956 122.349 120.400 -0.012 0.000 2.111 96 K HA 0.308 4.628 4.320 -0.000 0.000 0.249 96 K C 1.469 178.065 176.600 -0.006 0.000 1.157 96 K CA 0.653 56.935 56.287 -0.008 0.000 1.048 96 K CB 0.367 32.863 32.500 -0.006 0.000 1.498 96 K HN 0.659 nan 8.250 nan 0.000 0.344 97 S N 1.003 116.699 115.700 -0.007 0.000 2.420 97 S HA -0.265 4.205 4.470 -0.000 0.000 0.237 97 S C 1.220 175.820 174.600 -0.001 0.000 1.023 97 S CA 1.297 59.494 58.200 -0.005 0.000 0.991 97 S CB -0.227 62.970 63.200 -0.005 0.000 0.792 97 S HN 0.573 nan 8.310 nan 0.000 0.488 98 E N 1.769 121.969 120.200 -0.000 0.000 2.204 98 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 98 E C 1.820 178.422 176.600 0.003 0.000 0.989 98 E CA 1.486 57.887 56.400 0.002 0.000 0.824 98 E CB -0.637 29.064 29.700 0.002 0.000 0.756 98 E HN 0.894 nan 8.360 nan 0.000 0.477 99 T N -2.247 112.308 114.554 0.002 0.000 3.132 99 T HA 0.154 4.504 4.350 -0.000 0.000 0.274 99 T C 0.359 175.061 174.700 0.004 0.000 1.011 99 T CA -0.164 61.938 62.100 0.003 0.000 0.899 99 T CB -0.106 68.763 68.868 0.002 0.000 1.089 99 T HN 0.128 nan 8.240 nan 0.000 0.543 100 T N 0.037 114.593 114.554 0.003 0.000 2.779 100 T HA 0.790 5.140 4.350 -0.000 0.000 0.280 100 T C -0.238 174.467 174.700 0.009 0.000 0.987 100 T CA -0.755 61.347 62.100 0.004 0.000 0.966 100 T CB 1.615 70.481 68.868 -0.003 0.000 0.933 100 T HN 0.350 nan 8.240 nan 0.000 0.442 101 A N 3.446 126.275 122.820 0.015 0.000 2.301 101 A HA 0.724 5.044 4.320 -0.000 0.000 0.312 101 A C 0.336 177.936 177.584 0.026 0.000 1.182 101 A CA -0.693 51.358 52.037 0.023 0.000 0.826 101 A CB 0.537 19.553 19.000 0.027 0.000 1.134 101 A HN 0.920 nan 8.150 nan 0.000 0.501 102 T N 1.841 116.415 114.554 0.033 0.000 2.887 102 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 102 T C -1.112 173.632 174.700 0.073 0.000 1.021 102 T CA -0.306 61.818 62.100 0.040 0.000 1.000 102 T CB 1.339 70.218 68.868 0.019 0.000 1.034 102 T HN 0.610 nan 8.240 nan 0.000 0.467 103 L N 2.357 123.637 121.223 0.094 0.000 2.476 103 L HA 0.757 5.097 4.340 -0.000 0.000 0.269 103 L C -0.496 176.483 176.870 0.181 0.000 0.965 103 L CA -0.498 54.419 54.840 0.128 0.000 0.845 103 L CB 1.315 43.437 42.059 0.106 0.000 1.259 103 L HN 0.851 nan 8.230 nan 0.000 0.403 104 A N 2.889 125.842 122.820 0.222 0.000 2.401 104 A HA 0.696 5.016 4.320 -0.000 0.000 0.259 104 A C 0.167 177.849 177.584 0.163 0.000 1.103 104 A CA 0.469 52.651 52.037 0.242 0.000 0.789 104 A CB 0.027 19.090 19.000 0.104 0.000 1.035 104 A HN 0.805 nan 8.150 nan 0.000 0.491 105 T N -1.692 112.943 114.554 0.135 0.000 2.864 105 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 105 T C -0.501 174.221 174.700 0.036 0.000 1.082 105 T CA -0.692 61.490 62.100 0.136 0.000 1.009 105 T CB 1.027 69.989 68.868 0.156 0.000 1.234 105 T HN 0.541 nan 8.240 nan 0.000 0.526 106 V N 2.231 122.156 119.914 0.019 0.000 2.287 106 V HA 0.559 4.679 4.120 -0.000 0.000 0.246 106 V C 1.368 177.474 176.094 0.019 0.000 1.165 106 V CA 0.732 62.997 62.300 -0.058 0.000 1.088 106 V CB -1.064 30.676 31.823 -0.138 0.000 1.242 106 V HN 1.494 nan 8.190 nan 0.000 0.497 107 G N 4.205 113.014 108.800 0.015 0.000 2.796 107 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.226 107 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.226 107 G C 0.807 175.743 174.900 0.060 0.000 1.381 107 G CA -0.178 44.944 45.100 0.036 0.000 0.867 107 G HN 0.974 nan 8.290 nan 0.000 0.552 108 G N -1.665 107.160 108.800 0.041 0.000 2.421 108 G HA2 0.122 4.082 3.960 -0.000 0.000 0.217 108 G HA3 0.122 4.082 3.960 -0.000 0.000 0.217 108 G C 1.839 176.798 174.900 0.100 0.000 1.143 108 G CA 2.249 47.369 45.100 0.034 0.000 0.784 108 G HN 1.211 nan 8.290 nan 0.000 0.541 109 T N 1.035 115.683 114.554 0.157 0.000 2.746 109 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 109 T C 2.488 177.298 174.700 0.182 0.000 1.039 109 T CA 1.426 63.676 62.100 0.249 0.000 1.142 109 T CB -0.458 68.576 68.868 0.277 0.000 0.866 109 T HN 0.338 nan 8.240 nan 0.000 0.444 110 G N 0.992 109.880 108.800 0.147 0.000 2.408 110 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.217 110 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.217 110 G C 1.826 176.817 174.900 0.152 0.000 1.150 110 G CA 0.826 46.020 45.100 0.157 0.000 0.776 110 G HN 0.576 nan 8.290 nan 0.000 0.542 111 A N 0.606 123.506 122.820 0.133 0.000 1.902 111 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 111 A C 2.431 180.087 177.584 0.120 0.000 1.181 111 A CA 1.218 53.327 52.037 0.119 0.000 0.623 111 A CB -0.390 18.669 19.000 0.099 0.000 0.818 111 A HN 0.353 nan 8.150 nan 0.000 0.443 112 L N -1.165 120.143 121.223 0.141 0.000 2.017 112 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 112 L C 2.773 179.731 176.870 0.147 0.000 1.073 112 L CA 1.769 56.704 54.840 0.159 0.000 0.745 112 L CB -0.449 41.757 42.059 0.244 0.000 0.894 112 L HN 0.395 nan 8.230 nan 0.000 0.432 113 R N 0.088 120.679 120.500 0.151 0.000 2.081 113 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 113 R C 2.306 178.672 176.300 0.111 0.000 1.131 113 R CA 1.480 57.661 56.100 0.135 0.000 0.960 113 R CB -0.385 29.996 30.300 0.135 0.000 0.856 113 R HN 0.295 nan 8.270 nan 0.000 0.436 114 Q N -0.061 119.803 119.800 0.106 0.000 2.124 114 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 114 Q C 2.085 178.133 176.000 0.081 0.000 0.977 114 Q CA 1.684 57.538 55.803 0.084 0.000 0.850 114 Q CB -0.470 28.320 28.738 0.087 0.000 0.901 114 Q HN 0.470 nan 8.270 nan 0.000 0.429 115 A N 0.782 123.653 122.820 0.086 0.000 1.902 115 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 115 A C 2.087 179.715 177.584 0.074 0.000 1.181 115 A CA 1.177 53.260 52.037 0.077 0.000 0.623 115 A CB -0.479 18.568 19.000 0.078 0.000 0.818 115 A HN 0.254 nan 8.150 nan 0.000 0.443 116 L N 0.016 121.288 121.223 0.082 0.000 2.141 116 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 116 L C 2.429 179.340 176.870 0.068 0.000 1.094 116 L CA 1.609 56.495 54.840 0.077 0.000 0.763 116 L CB -0.854 41.258 42.059 0.088 0.000 0.908 116 L HN 0.383 nan 8.230 nan 0.000 0.437 117 E N -0.896 119.346 120.200 0.071 0.000 2.072 117 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 117 E C 2.196 178.833 176.600 0.062 0.000 0.982 117 E CA 0.716 57.154 56.400 0.064 0.000 0.803 117 E CB -0.337 29.402 29.700 0.064 0.000 0.755 117 E HN 0.285 nan 8.360 nan 0.000 0.453 118 L N 1.249 122.510 121.223 0.064 0.000 1.994 118 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 118 L C 2.278 179.176 176.870 0.046 0.000 1.071 118 L CA 2.261 57.135 54.840 0.057 0.000 0.745 118 L CB -0.809 41.284 42.059 0.057 0.000 0.892 118 L HN 0.041 nan 8.230 nan 0.000 0.431 119 A N -0.482 122.367 122.820 0.049 0.000 1.908 119 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 119 A C 2.559 180.167 177.584 0.040 0.000 1.181 119 A CA 1.906 53.970 52.037 0.045 0.000 0.627 119 A CB -0.749 18.284 19.000 0.054 0.000 0.818 119 A HN 0.518 nan 8.150 nan 0.000 0.445 120 R N -1.072 119.452 120.500 0.041 0.000 2.120 120 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 120 R C 2.095 178.410 176.300 0.025 0.000 1.123 120 R CA 1.601 57.721 56.100 0.033 0.000 0.975 120 R CB -0.277 30.043 30.300 0.033 0.000 0.866 120 R HN 0.591 nan 8.270 nan 0.000 0.446 121 M N -0.599 119.018 119.600 0.028 0.000 2.132 121 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 121 M C 2.308 178.612 176.300 0.005 0.000 1.065 121 M CA 1.773 57.083 55.300 0.016 0.000 1.122 121 M CB -0.051 32.560 32.600 0.020 0.000 1.365 121 M HN 0.264 nan 8.290 nan 0.000 0.411 122 A N -0.217 122.610 122.820 0.011 0.000 2.014 122 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 122 A C 0.815 178.405 177.584 0.011 0.000 1.163 122 A CA 1.232 53.273 52.037 0.008 0.000 0.652 122 A CB -0.238 18.770 19.000 0.013 0.000 0.808 122 A HN 0.515 nan 8.150 nan 0.000 0.449 123 N N -1.159 117.551 118.700 0.017 0.000 2.653 123 N HA 0.217 4.957 4.740 -0.000 0.000 0.261 123 N C -2.504 173.018 175.510 0.020 0.000 1.216 123 N CA -1.619 51.443 53.050 0.019 0.000 0.784 123 N CB 1.450 39.953 38.487 0.028 0.000 1.327 123 N HN -0.105 nan 8.380 nan 0.000 0.539 124 P HA -0.008 nan 4.420 nan 0.000 0.228 124 P C -0.426 176.881 177.300 0.012 0.000 1.151 124 P CA 0.962 64.069 63.100 0.011 0.000 0.770 124 P CB 0.449 32.152 31.700 0.004 0.000 0.786 125 D N -0.078 120.333 120.400 0.017 0.000 2.388 125 D HA 0.111 4.750 4.640 -0.000 0.000 0.221 125 D C 1.133 177.451 176.300 0.030 0.000 1.133 125 D CA -0.139 53.873 54.000 0.019 0.000 0.831 125 D CB 0.157 40.969 40.800 0.019 0.000 0.962 125 D HN 0.236 nan 8.370 nan 0.000 0.502 134 F N 2.764 122.786 119.950 0.120 0.000 2.449 134 F HA 0.799 5.326 4.527 -0.000 0.000 0.342 134 F C 0.166 176.100 175.800 0.223 0.000 1.127 134 F CA -0.763 57.357 58.000 0.199 0.000 0.975 134 F CB 2.097 41.264 39.000 0.278 0.000 1.146 134 F HN 0.445 nan 8.300 nan 0.000 0.444 135 V N 0.119 120.149 119.914 0.194 0.000 2.815 135 V HA 0.784 4.903 4.120 -0.000 0.000 0.314 135 V C -0.007 175.818 176.094 -0.448 0.000 1.064 135 V CA -1.133 61.172 62.300 0.008 0.000 0.952 135 V CB 1.298 33.129 31.823 0.013 0.000 1.020 135 V HN 0.745 nan 8.190 nan 0.000 0.439 136 S N 0.933 116.262 115.700 -0.618 0.000 2.593 136 S HA 0.337 4.807 4.470 -0.000 0.000 0.269 136 S C -0.301 174.096 174.600 -0.339 0.000 1.334 136 S CA -0.114 57.522 58.200 -0.941 0.000 1.015 136 S CB 0.904 63.753 63.200 -0.585 0.000 0.912 136 S HN 1.055 nan 8.310 nan 0.000 0.541 137 D N 1.936 122.215 120.400 -0.201 0.000 2.460 137 D HA 0.509 5.149 4.640 -0.000 0.000 0.232 137 D C -2.240 174.124 176.300 0.106 0.000 1.079 137 D CA -1.888 52.104 54.000 -0.013 0.000 0.864 137 D CB 1.237 42.048 40.800 0.019 0.000 1.048 137 D HN 0.351 nan 8.370 nan 0.000 0.523 138 P HA 0.404 nan 4.420 nan 0.000 0.301 138 P C -0.566 176.798 177.300 0.106 0.000 1.309 138 P CA -0.457 62.678 63.100 0.059 0.000 0.782 138 P CB 2.019 33.735 31.700 0.026 0.000 1.282 139 T N -2.129 112.489 114.554 0.107 0.000 2.731 139 T HA 0.335 4.685 4.350 -0.000 0.000 0.300 139 T C -1.849 172.972 174.700 0.202 0.000 1.283 139 T CA -0.452 61.770 62.100 0.204 0.000 1.005 139 T CB 0.195 69.284 68.868 0.368 0.000 1.420 139 T HN 0.338 nan 8.240 nan 0.000 0.503 140 W N 3.741 125.040 121.300 -0.002 0.000 2.397 140 W HA 0.293 4.953 4.660 -0.000 0.000 0.327 140 W C -2.091 174.323 176.519 -0.176 0.000 1.421 140 W CA -1.535 55.681 57.345 -0.214 0.000 1.288 140 W CB 0.278 29.418 29.460 -0.534 0.000 1.312 140 W HN 0.572 nan 8.180 nan 0.000 0.559 141 P HA -0.291 nan 4.420 nan 0.000 0.216 141 P C 1.135 178.180 177.300 -0.426 0.000 1.154 141 P CA 2.405 65.328 63.100 -0.295 0.000 0.865 141 P CB 0.287 31.814 31.700 -0.287 0.000 0.789 142 N N -1.853 116.292 118.700 -0.925 0.000 2.192 142 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 142 N C 1.539 176.825 175.510 -0.373 0.000 1.013 142 N CA 1.124 53.638 53.050 -0.895 0.000 0.863 142 N CB -0.770 36.601 38.487 -1.860 0.000 0.990 142 N HN 0.431 nan 8.380 nan 0.000 0.430 143 H N -0.838 118.126 119.070 -0.177 0.000 2.265 143 H HA -0.090 4.466 4.556 -0.000 0.000 0.295 143 H C 1.861 177.191 175.328 0.003 0.000 1.084 143 H CA 1.471 57.548 56.048 0.048 0.000 1.261 143 H CB -0.037 29.812 29.762 0.145 0.000 1.360 143 H HN -0.006 nan 8.280 nan 0.000 0.487 144 V N 0.225 120.210 119.914 0.118 0.000 2.427 144 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 144 V C 2.308 178.415 176.094 0.023 0.000 1.051 144 V CA 1.847 64.178 62.300 0.053 0.000 1.048 144 V CB -0.375 31.462 31.823 0.024 0.000 0.666 144 V HN 0.407 nan 8.190 nan 0.000 0.456 145 S N 0.238 115.920 115.700 -0.029 0.000 2.359 145 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 145 S C 1.905 176.529 174.600 0.040 0.000 1.035 145 S CA 1.803 59.986 58.200 -0.029 0.000 1.018 145 S CB -0.374 62.757 63.200 -0.115 0.000 0.876 145 S HN 0.516 nan 8.310 nan 0.000 0.448 146 I N 1.218 121.810 120.570 0.037 0.000 2.179 146 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 146 I C 2.454 178.672 176.117 0.168 0.000 1.088 146 I CA 1.372 62.741 61.300 0.115 0.000 1.357 146 I CB -0.369 37.696 38.000 0.107 0.000 1.051 146 I HN 0.278 nan 8.210 nan 0.000 0.409 147 M N 0.155 119.824 119.600 0.115 0.000 2.159 147 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 147 M C 1.979 178.322 176.300 0.071 0.000 1.063 147 M CA 1.631 56.983 55.300 0.087 0.000 1.110 147 M CB -0.492 32.145 32.600 0.063 0.000 1.374 147 M HN 0.215 nan 8.290 nan 0.000 0.411 148 N N 0.228 118.973 118.700 0.075 0.000 2.120 148 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 148 N C 1.512 177.076 175.510 0.090 0.000 1.024 148 N CA 1.212 54.298 53.050 0.061 0.000 0.852 148 N CB -0.476 38.043 38.487 0.053 0.000 1.003 148 N HN 0.277 nan 8.380 nan 0.000 0.424 149 F N 1.308 121.253 119.950 -0.008 0.000 2.171 149 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 149 F C 2.082 177.882 175.800 0.001 0.000 1.090 149 F CA 1.216 59.212 58.000 -0.006 0.000 1.293 149 F CB -0.184 38.812 39.000 -0.006 0.000 1.013 149 F HN -0.034 nan 8.300 nan 0.000 0.486 150 M N -0.456 119.120 119.600 -0.040 0.000 2.492 150 M HA 0.149 4.629 4.480 -0.000 0.000 0.262 150 M C 1.455 177.683 176.300 -0.121 0.000 1.090 150 M CA 1.067 56.289 55.300 -0.131 0.000 1.110 150 M CB -0.439 32.167 32.600 0.010 0.000 1.407 150 M HN 0.336 nan 8.290 nan 0.000 0.470 151 G N 1.803 110.558 108.800 -0.076 0.000 2.171 151 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.238 151 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.238 151 G C -0.078 174.802 174.900 -0.033 0.000 1.039 151 G CA -0.244 44.821 45.100 -0.060 0.000 0.759 151 G HN 0.356 nan 8.290 nan 0.000 0.501 155 V N 2.746 122.605 119.914 -0.093 0.000 2.487 155 V HA 0.554 4.674 4.120 -0.000 0.000 0.298 155 V C -0.485 175.494 176.094 -0.192 0.000 1.028 155 V CA -0.487 61.741 62.300 -0.121 0.000 0.860 155 V CB 1.924 33.713 31.823 -0.057 0.000 0.991 155 V HN 0.485 nan 8.190 nan 0.000 0.427 156 Q N 1.668 121.261 119.800 -0.345 0.000 2.351 156 Q HA 0.656 4.996 4.340 -0.000 0.000 0.273 156 Q C -0.558 175.320 176.000 -0.203 0.000 1.077 156 Q CA -0.481 55.065 55.803 -0.428 0.000 0.843 156 Q CB 2.556 30.614 28.738 -1.134 0.000 1.367 156 Q HN 0.724 nan 8.270 nan 0.000 0.449 157 T N 1.609 116.134 114.554 -0.049 0.000 2.887 157 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 157 T C -1.208 173.633 174.700 0.235 0.000 1.021 157 T CA -0.512 61.617 62.100 0.048 0.000 1.000 157 T CB 0.596 69.467 68.868 0.004 0.000 1.034 157 T HN 0.437 nan 8.240 nan 0.000 0.467 158 Y N -0.241 120.176 120.300 0.195 0.000 2.406 158 Y HA 0.730 5.280 4.550 -0.000 0.000 0.340 158 Y C -0.138 175.859 175.900 0.162 0.000 0.975 158 Y CA -1.604 56.608 58.100 0.188 0.000 1.056 158 Y CB 0.771 39.357 38.460 0.209 0.000 1.210 158 Y HN 0.414 nan 8.280 nan 0.000 0.448 159 R N 2.186 122.859 120.500 0.288 0.000 2.640 159 R HA 0.058 4.398 4.340 -0.000 0.000 0.270 159 R C -0.772 175.723 176.300 0.326 0.000 1.024 159 R CA 0.825 57.050 56.100 0.209 0.000 1.085 159 R CB 0.262 30.635 30.300 0.122 0.000 0.963 159 R HN 0.968 nan 8.270 nan 0.000 0.426 160 Y N 1.701 122.058 120.300 0.094 0.000 3.260 160 Y HA 0.187 4.737 4.550 -0.000 0.000 0.202 160 Y C -0.568 175.377 175.900 0.074 0.000 0.962 160 Y CA -0.377 57.775 58.100 0.086 0.000 1.582 160 Y CB 0.325 38.782 38.460 -0.005 0.000 1.478 160 Y HN 0.475 nan 8.280 nan 0.000 0.384 161 F N 3.660 123.642 119.950 0.053 0.000 2.438 161 F HA 0.246 4.773 4.527 -0.000 0.000 0.356 161 F C 0.057 175.817 175.800 -0.065 0.000 1.099 161 F CA -0.770 57.203 58.000 -0.045 0.000 1.185 161 F CB 0.376 39.396 39.000 0.034 0.000 1.115 161 F HN 0.083 nan 8.300 nan 0.000 0.526 162 D N 5.326 125.372 120.400 -0.591 0.000 2.380 162 D HA 0.234 4.874 4.640 -0.000 0.000 0.230 162 D C 0.776 176.643 176.300 -0.722 0.000 1.154 162 D CA 0.132 53.844 54.000 -0.480 0.000 0.859 162 D CB 1.636 42.207 40.800 -0.382 0.000 1.045 162 D HN 0.776 nan 8.370 nan 0.000 0.495 163 A N 4.162 126.746 122.820 -0.394 0.000 1.978 163 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 163 A C 1.890 179.306 177.584 -0.280 0.000 1.170 163 A CA 1.271 53.148 52.037 -0.267 0.000 0.636 163 A CB -0.197 18.776 19.000 -0.045 0.000 0.810 163 A HN 0.727 nan 8.150 nan 0.000 0.448 164 E N -0.652 119.394 120.200 -0.257 0.000 2.086 164 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 164 E C 1.927 178.361 176.600 -0.277 0.000 0.975 164 E CA 1.532 57.803 56.400 -0.215 0.000 0.813 164 E CB 0.002 29.613 29.700 -0.149 0.000 0.768 164 E HN 0.712 nan 8.360 nan 0.000 0.457 165 T N -2.450 111.906 114.554 -0.328 0.000 3.044 165 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 165 T C 0.766 175.180 174.700 -0.477 0.000 1.081 165 T CA 0.156 62.069 62.100 -0.312 0.000 1.040 165 T CB 0.133 68.868 68.868 -0.221 0.000 0.962 165 T HN 0.086 nan 8.240 nan 0.000 0.506 166 R N 0.170 120.238 120.500 -0.719 0.000 4.000 166 R HA -0.098 4.241 4.340 -0.000 0.000 0.362 166 R C 0.668 176.688 176.300 -0.466 0.000 1.183 166 R CA 0.906 56.464 56.100 -0.903 0.000 1.011 166 R CB -2.127 27.445 30.300 -1.212 0.000 1.501 166 R HN 0.745 nan 8.270 nan 0.000 0.553 167 G N -1.516 107.027 108.800 -0.429 0.000 2.795 167 G HA2 0.601 4.561 3.960 -0.000 0.000 0.267 167 G HA3 0.601 4.561 3.960 -0.000 0.000 0.267 167 G C -0.716 174.007 174.900 -0.295 0.000 1.362 167 G CA -0.360 44.632 45.100 -0.180 0.000 1.048 167 G HN 0.045 nan 8.290 nan 0.000 0.547 168 V N 0.936 120.698 119.914 -0.254 0.000 2.461 168 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 168 V C -0.141 175.812 176.094 -0.235 0.000 1.047 168 V CA -0.344 61.727 62.300 -0.383 0.000 0.955 168 V CB 1.467 33.002 31.823 -0.479 0.000 0.988 168 V HN 0.692 nan 8.190 nan 0.000 0.471 169 D N 3.645 123.914 120.400 -0.218 0.000 2.558 169 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 169 D C 0.771 177.054 176.300 -0.029 0.000 1.143 169 D CA -0.281 53.656 54.000 -0.106 0.000 1.010 169 D CB -0.053 40.693 40.800 -0.090 0.000 1.068 169 D HN 0.408 nan 8.370 nan 0.000 0.511 170 F N 2.128 121.977 119.950 -0.168 0.000 2.126 170 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 170 F C 1.886 177.635 175.800 -0.086 0.000 1.096 170 F CA 1.251 59.169 58.000 -0.137 0.000 1.255 170 F CB 0.268 39.187 39.000 -0.134 0.000 0.997 170 F HN 0.268 nan 8.300 nan 0.000 0.479 171 E N -0.039 120.090 120.200 -0.118 0.000 2.110 171 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 171 E C 2.548 179.041 176.600 -0.177 0.000 0.988 171 E CA 1.171 57.462 56.400 -0.182 0.000 0.804 171 E CB -1.135 28.517 29.700 -0.080 0.000 0.745 171 E HN 0.503 nan 8.360 nan 0.000 0.458 172 G N 1.141 109.878 108.800 -0.106 0.000 2.402 172 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 172 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 172 G C 1.658 176.530 174.900 -0.047 0.000 1.162 172 G CA 0.885 45.953 45.100 -0.054 0.000 0.777 172 G HN 0.229 nan 8.290 nan 0.000 0.539 173 M N 0.403 119.963 119.600 -0.067 0.000 2.080 173 M HA -0.044 4.436 4.480 -0.000 0.000 0.260 173 M C 2.514 178.681 176.300 -0.222 0.000 1.068 173 M CA 1.739 57.016 55.300 -0.038 0.000 1.109 173 M CB -0.161 32.440 32.600 0.002 0.000 1.342 173 M HN 0.080 nan 8.290 nan 0.000 0.405 174 K N 0.308 120.454 120.400 -0.424 0.000 2.057 174 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 174 K C 2.084 178.546 176.600 -0.231 0.000 1.049 174 K CA 1.518 57.556 56.287 -0.415 0.000 0.931 174 K CB -0.445 31.723 32.500 -0.554 0.000 0.714 174 K HN 0.503 nan 8.250 nan 0.000 0.440 175 A N 2.146 124.864 122.820 -0.170 0.000 1.902 175 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 175 A C 1.651 179.206 177.584 -0.049 0.000 1.181 175 A CA 1.934 53.916 52.037 -0.093 0.000 0.623 175 A CB -0.353 18.609 19.000 -0.064 0.000 0.818 175 A HN 0.191 nan 8.150 nan 0.000 0.443 176 D N -0.094 120.298 120.400 -0.014 0.000 2.149 176 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 176 D C 1.853 178.162 176.300 0.015 0.000 0.972 176 D CA 0.767 54.809 54.000 0.070 0.000 0.835 176 D CB -0.295 40.616 40.800 0.184 0.000 0.966 176 D HN 0.434 nan 8.370 nan 0.000 0.476 177 L N 0.653 121.800 121.223 -0.127 0.000 2.291 177 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 177 L C 2.271 178.983 176.870 -0.263 0.000 1.120 177 L CA 0.405 55.063 54.840 -0.302 0.000 0.799 177 L CB -0.257 41.574 42.059 -0.380 0.000 0.925 177 L HN -0.044 nan 8.230 nan 0.000 0.446 178 A N 0.072 122.795 122.820 -0.162 0.000 2.121 178 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 178 A C 2.314 179.844 177.584 -0.089 0.000 1.154 178 A CA 1.369 53.334 52.037 -0.120 0.000 0.679 178 A CB -0.360 18.586 19.000 -0.089 0.000 0.795 178 A HN 0.376 nan 8.150 nan 0.000 0.458 179 A N -0.681 122.098 122.820 -0.068 0.000 2.218 179 A HA 0.590 4.910 4.320 -0.000 0.000 0.209 179 A C 1.288 178.871 177.584 -0.002 0.000 1.168 179 A CA 0.585 52.628 52.037 0.010 0.000 0.804 179 A CB -0.618 18.448 19.000 0.111 0.000 0.834 179 A HN 0.892 nan 8.150 nan 0.000 0.482 180 A N 1.122 123.803 122.820 -0.232 0.000 2.488 180 A HA 0.465 4.785 4.320 -0.000 0.000 0.249 180 A C 0.370 177.902 177.584 -0.086 0.000 1.083 180 A CA -0.159 51.685 52.037 -0.323 0.000 0.768 180 A CB 0.223 18.811 19.000 -0.685 0.000 1.017 180 A HN 0.264 nan 8.150 nan 0.000 0.496 181 K N 1.523 121.941 120.400 0.030 0.000 2.209 181 K HA 0.277 4.597 4.320 -0.000 0.000 0.238 181 K C 0.122 176.734 176.600 0.021 0.000 1.028 181 K CA -0.687 55.620 56.287 0.033 0.000 0.935 181 K CB 0.528 33.068 32.500 0.067 0.000 1.162 181 K HN 0.710 nan 8.250 nan 0.000 0.485 182 K N 0.171 120.582 120.400 0.020 0.000 2.379 182 K HA 0.139 4.458 4.320 -0.000 0.000 0.284 182 K C 0.554 177.173 176.600 0.033 0.000 1.044 182 K CA 1.028 57.325 56.287 0.017 0.000 0.974 182 K CB -0.038 32.470 32.500 0.013 0.000 0.962 182 K HN 0.757 nan 8.250 nan 0.000 0.474 183 G N 3.170 111.991 108.800 0.035 0.000 2.194 183 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 183 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 183 G C -0.216 174.728 174.900 0.073 0.000 0.987 183 G CA -0.039 45.089 45.100 0.047 0.000 0.635 183 G HN 0.671 nan 8.290 nan 0.000 0.520 184 D N 0.206 120.663 120.400 0.094 0.000 2.344 184 D HA 0.544 5.184 4.640 -0.000 0.000 0.244 184 D C 0.613 177.001 176.300 0.147 0.000 1.134 184 D CA 0.071 54.174 54.000 0.172 0.000 0.930 184 D CB 1.057 42.025 40.800 0.280 0.000 1.175 184 D HN 0.369 nan 8.370 nan 0.000 0.437 185 M N 1.323 121.052 119.600 0.214 0.000 2.294 185 M HA 0.400 4.880 4.480 -0.000 0.000 0.335 185 M C -1.693 174.754 176.300 0.245 0.000 1.079 185 M CA -0.684 54.720 55.300 0.173 0.000 0.982 185 M CB 1.439 34.123 32.600 0.141 0.000 1.651 185 M HN -0.029 nan 8.290 nan 0.000 0.437 186 V N 6.251 126.258 119.914 0.155 0.000 2.409 186 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 186 V C -0.644 175.565 176.094 0.192 0.000 1.020 186 V CA -0.731 61.676 62.300 0.177 0.000 0.848 186 V CB 1.652 33.472 31.823 -0.005 0.000 0.990 186 V HN 0.820 nan 8.190 nan 0.000 0.430 187 L N 6.399 127.778 121.223 0.261 0.000 2.257 187 L HA 0.526 4.866 4.340 -0.000 0.000 0.290 187 L C -1.206 175.837 176.870 0.288 0.000 1.044 187 L CA -0.376 54.569 54.840 0.176 0.000 0.810 187 L CB 0.745 42.813 42.059 0.014 0.000 1.193 187 L HN 0.405 nan 8.230 nan 0.000 0.425 188 L N 4.588 125.975 121.223 0.274 0.000 2.342 188 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 188 L C -0.051 177.061 176.870 0.404 0.000 1.008 188 L CA -0.536 54.537 54.840 0.389 0.000 0.818 188 L CB 1.583 43.889 42.059 0.411 0.000 1.296 188 L HN 0.525 nan 8.230 nan 0.000 0.427 189 H N 1.342 120.592 119.070 0.300 0.000 2.620 189 H HA 0.147 4.703 4.556 -0.000 0.000 0.313 189 H C 0.891 176.476 175.328 0.430 0.000 1.075 189 H CA 0.116 56.334 56.048 0.283 0.000 1.397 189 H CB 1.737 31.627 29.762 0.214 0.000 1.446 189 H HN 0.875 nan 8.280 nan 0.000 0.493 190 G N 2.802 111.860 108.800 0.430 0.000 2.442 190 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 190 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 190 G C 0.547 175.721 174.900 0.456 0.000 1.141 190 G CA 1.171 46.492 45.100 0.368 0.000 0.763 190 G HN 0.780 nan 8.290 nan 0.000 0.554 191 C N -5.237 114.307 119.300 0.406 0.000 3.259 191 C HA 0.485 4.945 4.460 -0.000 0.000 0.344 191 C C 0.325 175.489 174.990 0.291 0.000 1.401 191 C CA -1.071 58.161 59.018 0.357 0.000 1.219 191 C CB 0.547 28.445 27.740 0.262 0.000 1.521 191 C HN 0.876 nan 8.230 nan 0.000 0.455 192 C N 2.175 121.597 119.300 0.204 0.000 3.112 192 C HA -0.124 4.336 4.460 -0.000 0.000 0.265 192 C C 0.589 175.612 174.990 0.055 0.000 1.283 192 C CA 1.121 60.177 59.018 0.063 0.000 2.378 192 C CB -3.230 24.455 27.740 -0.091 0.000 1.500 192 C HN 1.184 nan 8.230 nan 0.000 0.483 193 H N 2.047 121.123 119.070 0.011 0.000 3.125 193 H HA 0.073 4.629 4.556 -0.000 0.000 0.310 193 H C 0.491 175.755 175.328 -0.107 0.000 0.980 193 H CA 1.176 57.145 56.048 -0.131 0.000 1.422 193 H CB 0.492 30.136 29.762 -0.198 0.000 1.432 193 H HN 0.728 nan 8.280 nan 0.000 0.577 194 N N 6.943 125.442 118.700 -0.334 0.000 2.408 194 N HA 0.157 4.897 4.740 -0.000 0.000 0.280 194 N C -2.052 173.295 175.510 -0.272 0.000 1.002 194 N CA -2.290 50.703 53.050 -0.094 0.000 0.907 194 N CB 1.692 40.238 38.487 0.098 0.000 1.161 194 N HN 0.351 nan 8.380 nan 0.000 0.488 195 P HA 0.050 nan 4.420 nan 0.000 0.251 195 P C 0.810 178.056 177.300 -0.090 0.000 1.223 195 P CA 0.510 63.529 63.100 -0.134 0.000 0.796 195 P CB 0.260 31.851 31.700 -0.182 0.000 1.068 196 T N -3.643 110.874 114.554 -0.062 0.000 2.812 196 T HA 0.099 4.449 4.350 -0.000 0.000 0.264 196 T C 1.834 176.392 174.700 -0.237 0.000 1.042 196 T CA 1.608 63.539 62.100 -0.283 0.000 1.140 196 T CB -1.359 67.233 68.868 -0.460 0.000 0.870 196 T HN 0.199 nan 8.240 nan 0.000 0.445 197 G N 1.465 110.203 108.800 -0.103 0.000 2.176 197 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.253 197 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.253 197 G C 0.249 174.957 174.900 -0.319 0.000 0.979 197 G CA 0.055 45.045 45.100 -0.183 0.000 0.641 197 G HN 1.298 nan 8.290 nan 0.000 0.530 198 A N 0.338 123.009 122.820 -0.249 0.000 2.320 198 A HA 0.687 5.006 4.320 -0.000 0.000 0.287 198 A C 0.227 177.874 177.584 0.104 0.000 1.181 198 A CA -0.212 51.796 52.037 -0.047 0.000 0.831 198 A CB 0.373 19.441 19.000 0.113 0.000 1.102 198 A HN 0.362 nan 8.150 nan 0.000 0.513 199 N N 1.461 120.217 118.700 0.094 0.000 2.312 199 N HA 0.474 5.214 4.740 -0.000 0.000 0.296 199 N C -0.970 174.545 175.510 0.008 0.000 1.193 199 N CA -0.571 52.555 53.050 0.126 0.000 0.773 199 N CB 1.558 40.153 38.487 0.179 0.000 1.435 199 N HN 0.552 nan 8.380 nan 0.000 0.484 200 L N 0.979 122.172 121.223 -0.050 0.000 2.395 200 L HA 0.268 4.608 4.340 -0.000 0.000 0.269 200 L C 1.292 178.111 176.870 -0.084 0.000 1.133 200 L CA -0.422 54.253 54.840 -0.275 0.000 0.812 200 L CB 0.627 42.220 42.059 -0.777 0.000 1.125 200 L HN 0.623 nan 8.230 nan 0.000 0.452 201 T N -0.987 113.488 114.554 -0.132 0.000 2.874 201 T HA 0.167 4.517 4.350 -0.000 0.000 0.281 201 T C 0.931 175.725 174.700 0.155 0.000 0.994 201 T CA -0.822 61.287 62.100 0.014 0.000 1.015 201 T CB 1.343 70.175 68.868 -0.060 0.000 1.028 201 T HN 0.414 nan 8.240 nan 0.000 0.523 202 L N 0.612 121.964 121.223 0.215 0.000 2.127 202 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 202 L C 2.040 179.021 176.870 0.185 0.000 1.089 202 L CA 1.818 56.816 54.840 0.264 0.000 0.757 202 L CB -1.101 41.032 42.059 0.123 0.000 0.899 202 L HN 0.738 nan 8.230 nan 0.000 0.434 203 D N -1.177 119.263 120.400 0.067 0.000 2.178 203 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 203 D C 2.065 178.348 176.300 -0.028 0.000 0.974 203 D CA 1.006 55.019 54.000 0.022 0.000 0.841 203 D CB 0.143 40.933 40.800 -0.016 0.000 0.953 203 D HN 0.551 nan 8.370 nan 0.000 0.478 204 Q N -0.780 118.909 119.800 -0.184 0.000 2.172 204 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 204 Q C 2.056 177.975 176.000 -0.134 0.000 0.964 204 Q CA 0.818 56.325 55.803 -0.494 0.000 0.855 204 Q CB -0.049 28.068 28.738 -1.035 0.000 0.918 204 Q HN 0.403 nan 8.270 nan 0.000 0.444 205 W N 0.628 121.899 121.300 -0.048 0.000 2.358 205 W HA -0.159 4.501 4.660 -0.000 0.000 0.303 205 W C 2.500 179.048 176.519 0.049 0.000 1.208 205 W CA 1.019 58.385 57.345 0.034 0.000 1.274 205 W CB -0.173 29.305 29.460 0.029 0.000 1.138 205 W HN 0.148 nan 8.180 nan 0.000 0.515 206 A N 0.274 123.255 122.820 0.268 0.000 1.902 206 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 206 A C 1.747 179.422 177.584 0.152 0.000 1.181 206 A CA 1.911 54.050 52.037 0.170 0.000 0.623 206 A CB -0.736 18.332 19.000 0.114 0.000 0.818 206 A HN 0.390 nan 8.150 nan 0.000 0.443 207 E N -0.475 119.830 120.200 0.174 0.000 2.072 207 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 207 E C 1.859 178.561 176.600 0.170 0.000 0.985 207 E CA 0.924 57.440 56.400 0.193 0.000 0.801 207 E CB -0.203 29.698 29.700 0.337 0.000 0.750 207 E HN 0.498 nan 8.360 nan 0.000 0.452 208 I N 1.323 122.022 120.570 0.216 0.000 2.208 208 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 208 I C 2.486 178.671 176.117 0.113 0.000 1.097 208 I CA 1.204 62.590 61.300 0.142 0.000 1.363 208 I CB -1.440 36.656 38.000 0.160 0.000 1.051 208 I HN 0.026 nan 8.210 nan 0.000 0.413 209 A N 0.225 123.136 122.820 0.151 0.000 1.908 209 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 209 A C 2.587 180.209 177.584 0.062 0.000 1.181 209 A CA 2.222 54.326 52.037 0.111 0.000 0.627 209 A CB -0.820 18.249 19.000 0.114 0.000 0.818 209 A HN 0.438 nan 8.150 nan 0.000 0.445 210 S N -0.072 115.663 115.700 0.059 0.000 2.359 210 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 210 S C 1.804 176.408 174.600 0.006 0.000 1.035 210 S CA 1.625 59.844 58.200 0.032 0.000 1.018 210 S CB -0.543 62.677 63.200 0.034 0.000 0.876 210 S HN 0.555 nan 8.310 nan 0.000 0.448 211 I N 1.331 121.897 120.570 -0.007 0.000 2.226 211 I HA -0.177 3.992 4.170 -0.000 0.000 0.245 211 I C 2.050 178.136 176.117 -0.051 0.000 1.100 211 I CA 1.073 62.345 61.300 -0.047 0.000 1.374 211 I CB -0.425 37.522 38.000 -0.088 0.000 1.057 211 I HN 0.222 nan 8.210 nan 0.000 0.413 212 L N 0.229 121.433 121.223 -0.031 0.000 2.056 212 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 212 L C 2.528 179.389 176.870 -0.015 0.000 1.078 212 L CA 1.392 56.214 54.840 -0.029 0.000 0.749 212 L CB -0.604 41.456 42.059 0.002 0.000 0.901 212 L HN 0.261 nan 8.230 nan 0.000 0.433 213 E N 0.241 120.441 120.200 -0.001 0.000 2.051 213 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 213 E C 2.147 178.743 176.600 -0.007 0.000 0.991 213 E CA 1.102 57.504 56.400 0.002 0.000 0.799 213 E CB -0.077 29.628 29.700 0.009 0.000 0.748 213 E HN 0.325 nan 8.360 nan 0.000 0.449 214 K N 0.696 121.088 120.400 -0.013 0.000 2.063 214 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 214 K C 2.266 178.851 176.600 -0.025 0.000 1.048 214 K CA 1.953 58.229 56.287 -0.018 0.000 0.928 214 K CB -0.093 32.393 32.500 -0.024 0.000 0.713 214 K HN 0.216 nan 8.250 nan 0.000 0.442 215 T N -3.659 110.872 114.554 -0.038 0.000 3.009 215 T HA 0.133 4.483 4.350 -0.000 0.000 0.258 215 T C 1.343 176.026 174.700 -0.029 0.000 1.063 215 T CA 0.789 62.862 62.100 -0.044 0.000 1.139 215 T CB 0.010 68.828 68.868 -0.083 0.000 0.890 215 T HN 0.395 nan 8.240 nan 0.000 0.471 216 G N 1.467 110.253 108.800 -0.023 0.000 2.149 216 G HA2 0.062 4.022 3.960 -0.000 0.000 0.235 216 G HA3 0.062 4.022 3.960 -0.000 0.000 0.235 216 G C 0.135 175.031 174.900 -0.007 0.000 1.018 216 G CA -0.072 45.022 45.100 -0.009 0.000 0.728 216 G HN 1.153 nan 8.290 nan 0.000 0.508 217 A N -0.501 122.305 122.820 -0.023 0.000 2.316 217 A HA 0.792 5.112 4.320 -0.000 0.000 0.284 217 A C 0.248 177.835 177.584 0.004 0.000 1.115 217 A CA -0.355 51.671 52.037 -0.018 0.000 0.812 217 A CB 1.088 20.040 19.000 -0.079 0.000 1.064 217 A HN 1.510 nan 8.150 nan 0.000 0.489 218 L N 4.695 125.935 121.223 0.028 0.000 2.278 218 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 218 L C -2.129 174.773 176.870 0.054 0.000 1.072 218 L CA -1.625 53.239 54.840 0.040 0.000 0.819 218 L CB 0.826 42.914 42.059 0.047 0.000 1.176 218 L HN 0.425 nan 8.230 nan 0.000 0.435 219 P HA 0.182 nan 4.420 nan 0.000 0.285 219 P C -1.296 176.055 177.300 0.085 0.000 1.259 219 P CA -0.534 62.615 63.100 0.081 0.000 0.794 219 P CB 1.639 33.395 31.700 0.092 0.000 0.940 220 L N 5.153 126.435 121.223 0.098 0.000 2.318 220 L HA 0.450 4.790 4.340 -0.000 0.000 0.277 220 L C -0.671 176.256 176.870 0.097 0.000 1.008 220 L CA -0.611 54.279 54.840 0.083 0.000 0.846 220 L CB 0.446 42.547 42.059 0.071 0.000 1.220 220 L HN 0.218 nan 8.230 nan 0.000 0.423 221 I N 4.345 124.970 120.570 0.092 0.000 2.304 221 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 221 I C -0.297 175.863 176.117 0.072 0.000 1.018 221 I CA -0.361 61.005 61.300 0.110 0.000 1.260 221 I CB 1.101 39.160 38.000 0.098 0.000 1.390 221 I HN 0.539 nan 8.210 nan 0.000 0.475 222 D N 7.735 128.169 120.400 0.055 0.000 2.411 222 D HA 0.215 4.855 4.640 -0.000 0.000 0.225 222 D C -1.010 175.302 176.300 0.020 0.000 1.156 222 D CA -0.367 53.633 54.000 0.001 0.000 0.874 222 D CB 1.048 41.800 40.800 -0.079 0.000 1.034 222 D HN 0.248 nan 8.370 nan 0.000 0.502 223 L N 3.988 125.226 121.223 0.025 0.000 2.335 223 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 223 L C 0.492 177.360 176.870 -0.002 0.000 1.037 223 L CA -0.215 54.656 54.840 0.051 0.000 0.895 223 L CB 1.002 43.092 42.059 0.052 0.000 1.266 223 L HN 0.426 nan 8.230 nan 0.000 0.439 224 A N 3.694 126.489 122.820 -0.041 0.000 2.288 224 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 224 A C 0.429 177.784 177.584 -0.382 0.000 1.199 224 A CA 0.302 52.187 52.037 -0.253 0.000 0.891 224 A CB 0.040 18.755 19.000 -0.475 0.000 0.923 224 A HN 0.653 nan 8.150 nan 0.000 0.500 225 Y N 0.198 120.505 120.300 0.011 0.000 2.716 225 Y HA 0.288 4.838 4.550 -0.000 0.000 0.260 225 Y C 0.658 176.695 175.900 0.228 0.000 1.141 225 Y CA -0.661 57.477 58.100 0.063 0.000 1.168 225 Y CB 0.137 38.559 38.460 -0.064 0.000 1.189 225 Y HN 0.364 nan 8.280 nan 0.000 0.549 226 Q N 1.115 121.071 119.800 0.259 0.000 2.239 226 Q HA 0.264 4.604 4.340 -0.000 0.000 0.286 226 Q C 1.080 177.177 176.000 0.161 0.000 1.102 226 Q CA 1.496 57.410 55.803 0.186 0.000 0.936 226 Q CB 0.096 28.909 28.738 0.124 0.000 1.127 226 Q HN 0.815 nan 8.270 nan 0.000 0.380 227 G N 3.484 112.336 108.800 0.086 0.000 2.201 227 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.212 227 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.212 227 G C 0.096 174.894 174.900 -0.171 0.000 0.994 227 G CA 0.005 45.041 45.100 -0.106 0.000 0.644 227 G HN 0.651 nan 8.290 nan 0.000 0.508 228 F N 1.435 121.377 119.950 -0.012 0.000 2.721 228 F HA 0.409 4.936 4.527 -0.000 0.000 0.301 228 F C 2.261 178.050 175.800 -0.018 0.000 1.096 228 F CA 0.958 58.949 58.000 -0.016 0.000 1.308 228 F CB 0.538 39.573 39.000 0.059 0.000 1.086 228 F HN 0.304 nan 8.300 nan 0.000 0.587 229 G N -0.273 108.622 108.800 0.160 0.000 2.549 229 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.219 229 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.219 229 G C 0.983 175.916 174.900 0.055 0.000 1.677 229 G CA 0.448 45.613 45.100 0.109 0.000 0.929 229 G HN 0.102 nan 8.290 nan 0.000 0.549 230 D N 0.027 120.452 120.400 0.040 0.000 2.423 230 D HA 0.329 4.969 4.640 -0.000 0.000 0.208 230 D C 1.090 177.374 176.300 -0.027 0.000 1.068 230 D CA 1.002 55.008 54.000 0.012 0.000 0.860 230 D CB 1.825 42.641 40.800 0.027 0.000 0.992 230 D HN 0.514 nan 8.370 nan 0.000 0.504 234 E N 0.359 120.528 120.200 -0.053 0.000 2.076 234 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 234 E C 1.651 178.232 176.600 -0.032 0.000 0.979 234 E CA 1.433 57.811 56.400 -0.037 0.000 0.807 234 E CB 0.248 29.925 29.700 -0.038 0.000 0.761 234 E HN 0.428 nan 8.360 nan 0.000 0.454 235 E N 0.658 120.841 120.200 -0.028 0.000 2.058 235 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 235 E C 1.492 178.092 176.600 0.000 0.000 0.997 235 E CA 1.493 57.886 56.400 -0.012 0.000 0.801 235 E CB -0.198 29.500 29.700 -0.003 0.000 0.746 235 E HN 0.238 nan 8.360 nan 0.000 0.450 236 D N -0.447 119.961 120.400 0.014 0.000 2.309 236 D HA -0.074 4.566 4.640 -0.000 0.000 0.212 236 D C 1.152 177.458 176.300 0.010 0.000 0.968 236 D CA 1.125 55.153 54.000 0.047 0.000 0.882 236 D CB -0.015 40.833 40.800 0.080 0.000 0.918 236 D HN 0.220 nan 8.370 nan 0.000 0.503 237 A N 0.053 122.855 122.820 -0.031 0.000 2.348 237 A HA 0.453 4.773 4.320 -0.000 0.000 0.224 237 A C 2.111 179.607 177.584 -0.146 0.000 1.227 237 A CA 0.680 52.673 52.037 -0.074 0.000 0.885 237 A CB 0.121 19.095 19.000 -0.044 0.000 0.933 237 A HN 0.130 nan 8.150 nan 0.000 0.506 238 A N 0.240 122.976 122.820 -0.140 0.000 1.883 238 A HA 0.046 4.365 4.320 -0.000 0.000 0.217 238 A C 2.323 179.698 177.584 -0.348 0.000 1.186 238 A CA 2.028 53.962 52.037 -0.173 0.000 0.624 238 A CB -1.282 17.657 19.000 -0.102 0.000 0.822 238 A HN 0.710 nan 8.150 nan 0.000 0.444 239 G N -1.222 107.202 108.800 -0.627 0.000 2.446 239 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 239 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 239 G C 1.591 175.832 174.900 -1.098 0.000 1.168 239 G CA 1.692 45.893 45.100 -1.500 0.000 0.771 239 G HN 0.437 nan 8.290 nan 0.000 0.551 240 T N 0.655 114.791 114.554 -0.697 0.000 2.746 240 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 240 T C 2.496 177.053 174.700 -0.239 0.000 1.039 240 T CA 1.229 63.103 62.100 -0.376 0.000 1.142 240 T CB -0.152 68.594 68.868 -0.203 0.000 0.866 240 T HN 0.276 nan 8.240 nan 0.000 0.444 241 R N 0.381 120.754 120.500 -0.212 0.000 2.096 241 R HA 0.070 4.410 4.340 -0.000 0.000 0.235 241 R C 2.479 178.711 176.300 -0.114 0.000 1.127 241 R CA 0.889 56.910 56.100 -0.131 0.000 0.968 241 R CB -0.531 29.705 30.300 -0.106 0.000 0.861 241 R HN 0.328 nan 8.270 nan 0.000 0.440 242 L N 0.741 121.873 121.223 -0.152 0.000 2.005 242 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 242 L C 2.096 178.939 176.870 -0.045 0.000 1.072 242 L CA 1.252 56.042 54.840 -0.083 0.000 0.744 242 L CB -0.165 41.850 42.059 -0.073 0.000 0.895 242 L HN 0.104 nan 8.230 nan 0.000 0.433 243 I N 0.588 121.119 120.570 -0.065 0.000 2.151 243 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 243 I C 2.855 178.968 176.117 -0.007 0.000 1.080 243 I CA 1.687 62.988 61.300 0.002 0.000 1.339 243 I CB -1.791 36.215 38.000 0.011 0.000 1.039 243 I HN 0.375 nan 8.210 nan 0.000 0.409 244 A N 0.893 123.692 122.820 -0.035 0.000 1.940 244 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 244 A C 2.493 180.067 177.584 -0.015 0.000 1.176 244 A CA 2.492 54.514 52.037 -0.024 0.000 0.631 244 A CB -0.733 18.243 19.000 -0.039 0.000 0.814 244 A HN 0.603 nan 8.150 nan 0.000 0.446 245 S N -0.734 114.955 115.700 -0.019 0.000 2.425 245 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 245 S C 1.840 176.440 174.600 -0.000 0.000 1.024 245 S CA 0.612 58.806 58.200 -0.011 0.000 0.951 245 S CB -0.199 62.992 63.200 -0.015 0.000 0.796 245 S HN 0.628 nan 8.310 nan 0.000 0.498 246 R N 0.500 121.004 120.500 0.007 0.000 2.189 246 R HA 0.349 4.688 4.340 -0.000 0.000 0.203 246 R C 0.018 176.328 176.300 0.018 0.000 1.012 246 R CA 0.211 56.321 56.100 0.016 0.000 1.015 246 R CB -0.145 30.171 30.300 0.027 0.000 0.938 246 R HN 0.392 nan 8.270 nan 0.000 0.472 247 I N 4.062 124.643 120.570 0.019 0.000 2.336 247 I HA 0.175 4.344 4.170 -0.000 0.000 0.292 247 I C -1.361 174.764 176.117 0.014 0.000 0.991 247 I CA -2.800 58.512 61.300 0.020 0.000 1.227 247 I CB 1.263 39.281 38.000 0.029 0.000 1.366 247 I HN -0.179 nan 8.210 nan 0.000 0.466 248 P HA -0.060 nan 4.420 nan 0.000 0.221 248 P C 0.256 177.563 177.300 0.011 0.000 1.150 248 P CA 0.977 64.082 63.100 0.010 0.000 0.800 248 P CB 0.945 32.650 31.700 0.009 0.000 0.787 249 E N 0.159 120.368 120.200 0.015 0.000 2.220 249 E HA 0.437 4.787 4.350 -0.000 0.000 0.256 249 E C -1.507 175.107 176.600 0.023 0.000 0.881 249 E CA -0.612 55.799 56.400 0.018 0.000 0.766 249 E CB 1.748 31.459 29.700 0.018 0.000 1.187 249 E HN -0.240 nan 8.360 nan 0.000 0.419 250 V N 4.131 124.059 119.914 0.023 0.000 2.876 250 V HA 0.485 4.605 4.120 -0.000 0.000 0.312 250 V C -0.924 175.188 176.094 0.031 0.000 1.085 250 V CA -0.959 61.358 62.300 0.029 0.000 0.945 250 V CB 1.873 33.709 31.823 0.021 0.000 1.017 250 V HN 0.565 nan 8.190 nan 0.000 0.428 251 L N 4.179 125.426 121.223 0.040 0.000 2.341 251 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 251 L C -0.626 176.270 176.870 0.043 0.000 1.005 251 L CA -0.063 54.802 54.840 0.043 0.000 0.818 251 L CB 1.584 43.674 42.059 0.051 0.000 1.259 251 L HN 0.489 nan 8.230 nan 0.000 0.418 252 I N 3.280 123.872 120.570 0.037 0.000 2.468 252 I HA 0.539 4.709 4.170 -0.000 0.000 0.285 252 I C -0.302 175.837 176.117 0.037 0.000 1.039 252 I CA -0.671 60.648 61.300 0.033 0.000 1.074 252 I CB 1.955 39.964 38.000 0.015 0.000 1.228 252 I HN 0.657 nan 8.210 nan 0.000 0.436 253 A N 5.601 128.446 122.820 0.043 0.000 2.341 253 A HA 0.832 5.152 4.320 -0.000 0.000 0.326 253 A C 0.030 177.630 177.584 0.027 0.000 1.402 253 A CA -0.346 51.719 52.037 0.047 0.000 0.957 253 A CB 0.420 19.457 19.000 0.063 0.000 1.151 253 A HN 0.764 nan 8.150 nan 0.000 0.533 254 A N 1.909 124.745 122.820 0.026 0.000 2.306 254 A HA 0.833 5.152 4.320 -0.000 0.000 0.330 254 A C 0.230 177.823 177.584 0.015 0.000 1.146 254 A CA -0.304 51.742 52.037 0.015 0.000 0.827 254 A CB 1.150 20.159 19.000 0.016 0.000 1.178 254 A HN 1.269 nan 8.150 nan 0.000 0.490 255 S N -0.414 115.279 115.700 -0.012 0.000 2.526 255 S HA 0.427 4.897 4.470 -0.000 0.000 0.293 255 S C -0.027 174.583 174.600 0.016 0.000 1.092 255 S CA -0.521 57.663 58.200 -0.026 0.000 0.980 255 S CB 1.091 64.217 63.200 -0.123 0.000 1.048 255 S HN 0.792 nan 8.310 nan 0.000 0.483 256 C N 2.817 122.140 119.300 0.039 0.000 3.038 256 C HA 0.264 4.724 4.460 -0.000 0.000 0.279 256 C C 2.477 177.495 174.990 0.047 0.000 1.276 256 C CA -0.199 58.902 59.018 0.138 0.000 1.697 256 C CB -1.428 26.328 27.740 0.026 0.000 2.032 256 C HN 0.888 nan 8.230 nan 0.000 0.636 257 S N 2.267 117.909 115.700 -0.097 0.000 2.359 257 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 257 S C 1.893 176.133 174.600 -0.599 0.000 1.038 257 S CA 1.828 59.858 58.200 -0.283 0.000 1.051 257 S CB -0.080 63.007 63.200 -0.188 0.000 0.944 257 S HN 0.656 nan 8.310 nan 0.000 0.433 258 K N 1.807 121.952 120.400 -0.426 0.000 2.044 258 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 258 K C 1.802 178.501 176.600 0.165 0.000 1.045 258 K CA 1.185 57.280 56.287 -0.319 0.000 0.951 258 K CB -0.348 31.871 32.500 -0.468 0.000 0.738 258 K HN 0.415 nan 8.250 nan 0.000 0.443 259 N N 0.141 119.025 118.700 0.307 0.000 2.453 259 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 259 N C 0.857 176.453 175.510 0.144 0.000 1.041 259 N CA 1.253 54.500 53.050 0.329 0.000 0.900 259 N CB -0.272 38.372 38.487 0.263 0.000 0.961 259 N HN 0.156 nan 8.380 nan 0.000 0.443 260 F N -0.822 119.214 119.950 0.144 0.000 2.724 260 F HA 0.413 4.940 4.527 -0.000 0.000 0.306 260 F C 1.591 177.396 175.800 0.007 0.000 1.100 260 F CA 0.132 58.161 58.000 0.050 0.000 1.255 260 F CB 0.359 39.264 39.000 -0.158 0.000 1.072 260 F HN 0.162 nan 8.300 nan 0.000 0.589 261 G N 2.312 111.147 108.800 0.058 0.000 2.246 261 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 261 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 261 G C 0.446 175.345 174.900 -0.002 0.000 1.055 261 G CA 0.537 45.616 45.100 -0.035 0.000 0.851 261 G HN 0.606 nan 8.290 nan 0.000 0.500 262 I N -3.574 116.936 120.570 -0.101 0.000 3.266 262 I HA 0.446 4.616 4.170 -0.000 0.000 0.346 262 I C 1.518 177.645 176.117 0.017 0.000 1.458 262 I CA -1.274 60.034 61.300 0.014 0.000 0.997 262 I CB -0.314 37.681 38.000 -0.008 0.000 1.733 262 I HN 0.026 nan 8.210 nan 0.000 0.507 263 Y N 2.624 122.975 120.300 0.086 0.000 2.030 263 Y HA -0.326 4.224 4.550 -0.000 0.000 0.272 263 Y C 2.824 178.754 175.900 0.049 0.000 1.185 263 Y CA 2.583 60.722 58.100 0.066 0.000 1.120 263 Y CB -0.588 37.918 38.460 0.077 0.000 0.955 263 Y HN 0.471 nan 8.280 nan 0.000 0.495 264 R N 0.336 120.978 120.500 0.237 0.000 2.307 264 R HA -0.030 4.309 4.340 -0.000 0.000 0.199 264 R C 1.095 177.445 176.300 0.082 0.000 1.000 264 R CA 1.080 57.260 56.100 0.134 0.000 1.023 264 R CB -0.261 30.107 30.300 0.113 0.000 0.908 264 R HN 0.256 nan 8.270 nan 0.000 0.473 265 E N 1.398 121.643 120.200 0.075 0.000 2.427 265 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 265 E C -0.197 176.401 176.600 -0.004 0.000 1.028 265 E CA 0.105 56.530 56.400 0.043 0.000 0.864 265 E CB 0.075 29.800 29.700 0.042 0.000 0.813 265 E HN 0.175 nan 8.360 nan 0.000 0.514 266 R N 0.551 121.053 120.500 0.003 0.000 3.079 266 R HA -0.107 4.233 4.340 -0.000 0.000 0.254 266 R C -0.754 175.510 176.300 -0.060 0.000 0.900 266 R CA 0.497 56.587 56.100 -0.016 0.000 0.641 266 R CB -3.286 26.999 30.300 -0.025 0.000 1.307 266 R HN -0.015 nan 8.270 nan 0.000 0.477 267 T N 0.073 114.589 114.554 -0.064 0.000 2.809 267 T HA 0.707 5.057 4.350 -0.000 0.000 0.296 267 T C 0.678 175.378 174.700 0.001 0.000 1.015 267 T CA 0.066 62.108 62.100 -0.096 0.000 0.954 267 T CB 2.122 70.883 68.868 -0.179 0.000 0.950 267 T HN 0.560 nan 8.240 nan 0.000 0.450 268 G N 0.290 109.124 108.800 0.056 0.000 2.949 268 G HA2 0.667 4.627 3.960 -0.000 0.000 0.285 268 G HA3 0.667 4.627 3.960 -0.000 0.000 0.285 268 G C -1.621 173.407 174.900 0.212 0.000 1.395 268 G CA -0.623 44.546 45.100 0.114 0.000 0.901 268 G HN 0.833 nan 8.290 nan 0.000 0.519 269 C N -0.017 119.373 119.300 0.151 0.000 2.891 269 C HA 0.711 5.171 4.460 -0.000 0.000 0.342 269 C C -1.105 173.935 174.990 0.084 0.000 1.126 269 C CA -0.689 58.413 59.018 0.140 0.000 1.322 269 C CB 0.581 28.344 27.740 0.038 0.000 1.763 269 C HN 0.763 nan 8.230 nan 0.000 0.491 270 L N 5.785 127.060 121.223 0.087 0.000 2.319 270 L HA 0.698 5.038 4.340 -0.000 0.000 0.281 270 L C -1.568 175.331 176.870 0.048 0.000 1.005 270 L CA -0.486 54.395 54.840 0.068 0.000 0.828 270 L CB 1.204 43.312 42.059 0.082 0.000 1.227 270 L HN 0.612 nan 8.230 nan 0.000 0.415 271 L N 4.891 126.133 121.223 0.031 0.000 2.313 271 L HA 0.615 4.955 4.340 -0.000 0.000 0.283 271 L C 0.107 176.991 176.870 0.023 0.000 1.013 271 L CA -0.057 54.793 54.840 0.017 0.000 0.816 271 L CB 1.742 43.800 42.059 -0.003 0.000 1.236 271 L HN 0.639 nan 8.230 nan 0.000 0.419 272 A N 4.273 127.107 122.820 0.023 0.000 2.293 272 A HA 0.720 5.040 4.320 -0.000 0.000 0.312 272 A C -0.966 176.628 177.584 0.017 0.000 1.309 272 A CA -0.472 51.580 52.037 0.024 0.000 0.839 272 A CB 0.161 19.179 19.000 0.029 0.000 1.155 272 A HN 0.466 nan 8.150 nan 0.000 0.501 273 L N 2.472 123.703 121.223 0.014 0.000 2.281 273 L HA 0.410 4.750 4.340 -0.000 0.000 0.285 273 L C -0.029 176.847 176.870 0.011 0.000 1.074 273 L CA 0.226 55.071 54.840 0.009 0.000 0.817 273 L CB 0.525 42.587 42.059 0.005 0.000 1.168 273 L HN 0.729 nan 8.230 nan 0.000 0.434 274 C N 1.149 120.455 119.300 0.009 0.000 2.595 274 C HA 0.685 5.144 4.460 -0.000 0.000 0.338 274 C C 1.693 176.687 174.990 0.007 0.000 1.219 274 C CA -0.526 58.498 59.018 0.009 0.000 1.811 274 C CB 1.394 29.139 27.740 0.009 0.000 2.313 274 C HN 0.960 nan 8.230 nan 0.000 0.499 275 A N 0.637 123.461 122.820 0.007 0.000 1.930 275 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 275 A C 0.399 177.985 177.584 0.004 0.000 1.175 275 A CA 1.948 53.988 52.037 0.005 0.000 0.627 275 A CB -0.486 18.518 19.000 0.005 0.000 0.815 275 A HN 1.008 nan 8.150 nan 0.000 0.443 276 D N -4.810 115.592 120.400 0.004 0.000 2.570 276 D HA 0.603 5.243 4.640 -0.000 0.000 0.244 276 D C 0.463 176.765 176.300 0.003 0.000 1.178 276 D CA -0.103 53.899 54.000 0.003 0.000 0.881 276 D CB 1.083 41.884 40.800 0.002 0.000 1.453 276 D HN 0.023 nan 8.370 nan 0.000 0.447 277 A N 0.667 123.489 122.820 0.003 0.000 1.908 277 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 277 A C 2.171 179.756 177.584 0.003 0.000 1.181 277 A CA 2.449 54.488 52.037 0.003 0.000 0.627 277 A CB -1.380 17.622 19.000 0.003 0.000 0.818 277 A HN 0.759 nan 8.150 nan 0.000 0.445 278 A N -0.906 121.915 122.820 0.001 0.000 1.883 278 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 278 A C 2.287 179.870 177.584 -0.001 0.000 1.186 278 A CA 2.428 54.465 52.037 -0.000 0.000 0.624 278 A CB -1.326 17.674 19.000 -0.002 0.000 0.822 278 A HN 0.464 nan 8.150 nan 0.000 0.444 279 T N -1.009 113.545 114.554 0.000 0.000 2.951 279 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 279 T C 1.987 176.689 174.700 0.004 0.000 1.073 279 T CA 1.033 63.133 62.100 0.001 0.000 1.134 279 T CB -0.191 68.678 68.868 0.003 0.000 0.884 279 T HN 0.487 nan 8.240 nan 0.000 0.479 280 R N 1.097 121.601 120.500 0.005 0.000 2.081 280 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 280 R C 2.183 178.489 176.300 0.009 0.000 1.131 280 R CA 1.186 57.291 56.100 0.009 0.000 0.960 280 R CB -0.079 30.226 30.300 0.008 0.000 0.856 280 R HN 0.316 nan 8.270 nan 0.000 0.436 281 E N 0.898 121.102 120.200 0.006 0.000 2.038 281 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 281 E C 2.178 178.779 176.600 0.002 0.000 1.000 281 E CA 1.159 57.562 56.400 0.006 0.000 0.803 281 E CB -0.375 29.327 29.700 0.002 0.000 0.750 281 E HN 0.374 nan 8.360 nan 0.000 0.448 282 L N 0.450 121.670 121.223 -0.004 0.000 2.013 282 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 282 L C 2.596 179.463 176.870 -0.006 0.000 1.073 282 L CA 1.427 56.259 54.840 -0.012 0.000 0.753 282 L CB -0.592 41.458 42.059 -0.015 0.000 0.890 282 L HN 0.094 nan 8.230 nan 0.000 0.432 283 A N -0.577 122.246 122.820 0.005 0.000 1.873 283 A HA -0.278 4.042 4.320 -0.000 0.000 0.215 283 A C 2.189 179.789 177.584 0.026 0.000 1.186 283 A CA 1.798 53.844 52.037 0.015 0.000 0.616 283 A CB -0.564 18.448 19.000 0.019 0.000 0.823 283 A HN 0.402 nan 8.150 nan 0.000 0.442 284 Q N -0.039 119.776 119.800 0.025 0.000 2.096 284 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 284 Q C 1.909 177.933 176.000 0.040 0.000 0.982 284 Q CA 2.238 58.062 55.803 0.034 0.000 0.850 284 Q CB -0.939 27.818 28.738 0.031 0.000 0.901 284 Q HN 0.512 nan 8.270 nan 0.000 0.422 285 G N -0.362 108.454 108.800 0.027 0.000 2.402 285 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 285 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 285 G C 1.454 176.386 174.900 0.053 0.000 1.162 285 G CA 0.820 45.938 45.100 0.030 0.000 0.777 285 G HN 0.517 nan 8.290 nan 0.000 0.539 286 A N 0.440 123.278 122.820 0.031 0.000 1.930 286 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 286 A C 2.443 180.114 177.584 0.145 0.000 1.175 286 A CA 1.599 53.669 52.037 0.056 0.000 0.627 286 A CB -0.301 18.703 19.000 0.008 0.000 0.815 286 A HN 0.383 nan 8.150 nan 0.000 0.443 287 M N -0.586 119.069 119.600 0.093 0.000 2.099 287 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 287 M C 2.572 178.916 176.300 0.072 0.000 1.067 287 M CA 1.437 56.786 55.300 0.082 0.000 1.124 287 M CB -0.401 32.238 32.600 0.066 0.000 1.353 287 M HN 0.459 nan 8.290 nan 0.000 0.410 288 A N 0.167 123.031 122.820 0.073 0.000 1.902 288 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 288 A C 2.023 179.620 177.584 0.022 0.000 1.181 288 A CA 1.516 53.576 52.037 0.039 0.000 0.623 288 A CB -1.122 17.904 19.000 0.042 0.000 0.818 288 A HN 0.549 nan 8.150 nan 0.000 0.443 289 F N 0.098 120.006 119.950 -0.069 0.000 2.126 289 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 289 F C 1.761 177.497 175.800 -0.107 0.000 1.096 289 F CA 1.679 59.629 58.000 -0.084 0.000 1.255 289 F CB -0.228 38.737 39.000 -0.058 0.000 0.997 289 F HN 0.159 nan 8.300 nan 0.000 0.479 290 L N 0.788 121.993 121.223 -0.030 0.000 2.083 290 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 290 L C 2.132 178.806 176.870 -0.326 0.000 1.083 290 L CA 1.562 56.307 54.840 -0.158 0.000 0.752 290 L CB -1.402 40.657 42.059 0.000 0.000 0.899 290 L HN 0.129 nan 8.230 nan 0.000 0.433 291 N N -0.659 117.873 118.700 -0.280 0.000 2.106 291 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 291 N C 1.993 177.197 175.510 -0.510 0.000 1.029 291 N CA 1.048 53.839 53.050 -0.431 0.000 0.848 291 N CB -0.228 38.180 38.487 -0.132 0.000 1.007 291 N HN 0.211 nan 8.380 nan 0.000 0.423 292 R N 0.570 120.832 120.500 -0.397 0.000 2.103 292 R HA -0.106 4.233 4.340 -0.000 0.000 0.242 292 R C 0.985 177.036 176.300 -0.414 0.000 1.142 292 R CA 1.313 57.172 56.100 -0.401 0.000 0.960 292 R CB 0.059 30.142 30.300 -0.362 0.000 0.858 292 R HN 0.244 nan 8.270 nan 0.000 0.439 293 Q N -0.785 118.699 119.800 -0.528 0.000 2.444 293 Q HA 0.016 4.356 4.340 -0.000 0.000 0.206 293 Q C 1.194 176.990 176.000 -0.339 0.000 0.948 293 Q CA 0.962 56.490 55.803 -0.457 0.000 0.946 293 Q CB 0.797 29.164 28.738 -0.619 0.000 1.027 293 Q HN 0.380 nan 8.270 nan 0.000 0.513 294 T N -0.697 113.603 114.554 -0.424 0.000 3.071 294 T HA 0.030 4.380 4.350 -0.000 0.000 0.239 294 T C 0.462 175.013 174.700 -0.247 0.000 0.997 294 T CA 0.728 62.598 62.100 -0.384 0.000 1.134 294 T CB 0.152 68.675 68.868 -0.575 0.000 0.928 294 T HN 0.410 nan 8.240 nan 0.000 0.453 295 Y N -0.623 119.636 120.300 -0.068 0.000 3.024 295 Y HA 0.661 5.210 4.550 -0.000 0.000 0.283 295 Y C 0.519 176.393 175.900 -0.043 0.000 1.040 295 Y CA -0.640 57.440 58.100 -0.033 0.000 1.283 295 Y CB -0.454 38.006 38.460 0.001 0.000 1.367 295 Y HN 0.132 nan 8.280 nan 0.000 0.589 296 S N 0.319 116.005 115.700 -0.025 0.000 3.973 296 S HA -0.272 4.198 4.470 -0.000 0.000 0.627 296 S C -0.081 174.505 174.600 -0.023 0.000 2.126 296 S CA 0.859 58.971 58.200 -0.146 0.000 4.069 296 S CB -1.619 61.531 63.200 -0.083 0.000 0.220 296 S HN 0.444 nan 8.310 nan 0.000 0.739 297 F N 4.920 124.956 119.950 0.145 0.000 2.553 297 F HA 0.401 4.928 4.527 -0.000 0.000 0.356 297 F C -1.073 174.844 175.800 0.196 0.000 1.142 297 F CA -0.429 57.671 58.000 0.167 0.000 1.322 297 F CB 0.010 39.102 39.000 0.152 0.000 1.126 297 F HN 0.343 nan 8.300 nan 0.000 0.599 298 P HA 0.191 nan 4.420 nan 0.000 0.282 298 P C -2.641 174.686 177.300 0.046 0.000 1.259 298 P CA -1.716 61.435 63.100 0.085 0.000 0.826 298 P CB 0.319 32.093 31.700 0.122 0.000 1.064 299 P HA 0.057 nan 4.420 nan 0.000 0.267 299 P C 0.255 177.555 177.300 0.000 0.000 1.209 299 P CA 0.017 63.103 63.100 -0.023 0.000 0.763 299 P CB 0.448 32.099 31.700 -0.082 0.000 0.816 300 F N 3.340 123.237 119.950 -0.089 0.000 2.270 300 F HA -0.098 4.429 4.527 -0.000 0.000 0.295 300 F C 2.509 178.233 175.800 -0.126 0.000 1.087 300 F CA 1.206 59.136 58.000 -0.117 0.000 1.365 300 F CB -0.467 38.489 39.000 -0.074 0.000 1.056 300 F HN 0.383 nan 8.300 nan 0.000 0.506 301 H N -0.102 118.983 119.070 0.024 0.000 2.265 301 H HA -0.145 4.411 4.556 -0.000 0.000 0.293 301 H C 2.468 177.638 175.328 -0.265 0.000 1.089 301 H CA 2.325 58.323 56.048 -0.084 0.000 1.244 301 H CB -0.940 28.817 29.762 -0.008 0.000 1.355 301 H HN 0.339 nan 8.280 nan 0.000 0.485 302 G N -0.577 108.073 108.800 -0.249 0.000 2.402 302 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 302 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 302 G C 1.904 176.496 174.900 -0.513 0.000 1.162 302 G CA 0.942 45.838 45.100 -0.341 0.000 0.777 302 G HN 0.625 nan 8.290 nan 0.000 0.539 303 A N 0.603 123.025 122.820 -0.662 0.000 1.933 303 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 303 A C 2.208 179.355 177.584 -0.728 0.000 1.175 303 A CA 2.333 53.764 52.037 -1.010 0.000 0.628 303 A CB -0.313 17.808 19.000 -1.464 0.000 0.814 303 A HN 0.342 nan 8.150 nan 0.000 0.444 304 K N 0.139 120.042 120.400 -0.829 0.000 2.155 304 K HA 0.104 4.424 4.320 -0.000 0.000 0.203 304 K C 1.526 177.828 176.600 -0.497 0.000 1.052 304 K CA 1.089 56.922 56.287 -0.756 0.000 0.948 304 K CB -0.473 31.329 32.500 -1.164 0.000 0.728 304 K HN 0.525 nan 8.250 nan 0.000 0.448 305 I N -0.386 119.872 120.570 -0.521 0.000 2.202 305 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 305 I C 1.940 177.808 176.117 -0.415 0.000 1.091 305 I CA 0.807 61.857 61.300 -0.417 0.000 1.368 305 I CB -0.214 37.541 38.000 -0.409 0.000 1.058 305 I HN -0.096 nan 8.210 nan 0.000 0.410 306 V N 1.074 120.660 119.914 -0.547 0.000 2.255 306 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 306 V C 2.687 178.546 176.094 -0.392 0.000 1.051 306 V CA 2.439 64.290 62.300 -0.748 0.000 1.018 306 V CB -0.910 30.442 31.823 -0.784 0.000 0.641 306 V HN 0.622 nan 8.190 nan 0.000 0.445 307 S N -0.826 114.756 115.700 -0.195 0.000 2.399 307 S HA -0.225 4.245 4.470 -0.000 0.000 0.231 307 S C 1.873 176.398 174.600 -0.124 0.000 1.022 307 S CA 1.952 60.087 58.200 -0.108 0.000 0.983 307 S CB -0.758 62.426 63.200 -0.027 0.000 0.803 307 S HN 0.596 nan 8.310 nan 0.000 0.480 308 T N 2.094 116.551 114.554 -0.163 0.000 2.777 308 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 308 T C 1.909 176.556 174.700 -0.087 0.000 1.040 308 T CA 1.313 63.343 62.100 -0.117 0.000 1.141 308 T CB -0.511 68.278 68.868 -0.132 0.000 0.868 308 T HN 0.293 nan 8.240 nan 0.000 0.444 309 V N 1.509 121.351 119.914 -0.119 0.000 2.261 309 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 309 V C 2.454 178.539 176.094 -0.015 0.000 1.047 309 V CA 1.306 63.571 62.300 -0.058 0.000 1.015 309 V CB -0.605 31.166 31.823 -0.088 0.000 0.642 309 V HN 0.312 nan 8.190 nan 0.000 0.446 310 L N 0.832 122.022 121.223 -0.056 0.000 2.131 310 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 310 L C 2.592 179.468 176.870 0.011 0.000 1.092 310 L CA 2.617 57.456 54.840 -0.002 0.000 0.759 310 L CB -1.393 40.643 42.059 -0.039 0.000 0.903 310 L HN 0.673 nan 8.230 nan 0.000 0.435 311 T N -6.240 108.305 114.554 -0.014 0.000 3.081 311 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 311 T C 0.789 175.491 174.700 0.004 0.000 1.100 311 T CA 0.040 62.136 62.100 -0.006 0.000 1.038 311 T CB -0.347 68.510 68.868 -0.017 0.000 0.962 311 T HN 0.124 nan 8.240 nan 0.000 0.516 312 T N 3.936 118.495 114.554 0.008 0.000 2.753 312 T HA 0.350 4.700 4.350 -0.000 0.000 0.297 312 T C -1.911 172.809 174.700 0.033 0.000 0.981 312 T CA -1.245 60.864 62.100 0.015 0.000 0.956 312 T CB 1.595 70.468 68.868 0.008 0.000 0.936 312 T HN -0.038 nan 8.240 nan 0.000 0.463 313 P HA -0.225 nan 4.420 nan 0.000 0.218 313 P C 1.241 178.568 177.300 0.044 0.000 1.165 313 P CA 1.397 64.519 63.100 0.035 0.000 0.922 313 P CB 0.246 31.960 31.700 0.024 0.000 0.794 314 E N -1.274 118.949 120.200 0.038 0.000 2.106 314 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 314 E C 1.898 178.535 176.600 0.061 0.000 0.984 314 E CA 0.881 57.306 56.400 0.042 0.000 0.806 314 E CB -1.118 28.602 29.700 0.033 0.000 0.750 314 E HN 0.105 nan 8.360 nan 0.000 0.458 315 L N 0.737 122.001 121.223 0.067 0.000 1.988 315 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 315 L C 2.448 179.414 176.870 0.160 0.000 1.071 315 L CA 1.688 56.585 54.840 0.095 0.000 0.744 315 L CB -0.940 41.157 42.059 0.062 0.000 0.893 315 L HN 0.079 nan 8.230 nan 0.000 0.433 316 R N -0.344 120.251 120.500 0.159 0.000 2.103 316 R HA -0.230 4.109 4.340 -0.000 0.000 0.242 316 R C 2.122 178.557 176.300 0.224 0.000 1.142 316 R CA 1.722 57.977 56.100 0.258 0.000 0.960 316 R CB -0.240 30.173 30.300 0.188 0.000 0.858 316 R HN 0.353 nan 8.270 nan 0.000 0.439 317 A N 0.850 123.741 122.820 0.118 0.000 1.858 317 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 317 A C 1.884 179.493 177.584 0.041 0.000 1.190 317 A CA 1.992 54.062 52.037 0.056 0.000 0.617 317 A CB -0.861 18.159 19.000 0.035 0.000 0.827 317 A HN 0.573 nan 8.150 nan 0.000 0.443 318 D N -1.946 118.499 120.400 0.074 0.000 2.144 318 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 318 D C 1.612 177.959 176.300 0.078 0.000 0.984 318 D CA 1.531 55.568 54.000 0.062 0.000 0.834 318 D CB -0.271 40.576 40.800 0.079 0.000 0.955 318 D HN 0.614 nan 8.370 nan 0.000 0.465 319 W N 0.849 122.123 121.300 -0.043 0.000 2.354 319 W HA -0.124 4.536 4.660 -0.000 0.000 0.315 319 W C 2.103 178.535 176.519 -0.145 0.000 1.206 319 W CA 1.523 58.816 57.345 -0.087 0.000 1.290 319 W CB -0.576 28.840 29.460 -0.073 0.000 1.152 319 W HN -0.052 nan 8.180 nan 0.000 0.489 320 M N 0.544 119.889 119.600 -0.425 0.000 2.149 320 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 320 M C 2.298 178.326 176.300 -0.453 0.000 1.064 320 M CA 2.037 56.937 55.300 -0.668 0.000 1.102 320 M CB -0.986 31.386 32.600 -0.381 0.000 1.369 320 M HN 0.182 nan 8.290 nan 0.000 0.408 321 A N -0.064 122.601 122.820 -0.258 0.000 1.902 321 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 321 A C 1.993 179.451 177.584 -0.209 0.000 1.181 321 A CA 1.920 53.844 52.037 -0.188 0.000 0.623 321 A CB -0.680 18.259 19.000 -0.101 0.000 0.818 321 A HN 0.555 nan 8.150 nan 0.000 0.443 322 E N -0.485 119.586 120.200 -0.215 0.000 2.107 322 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 322 E C 1.966 178.379 176.600 -0.313 0.000 0.982 322 E CA 0.534 56.819 56.400 -0.191 0.000 0.809 322 E CB -0.139 29.505 29.700 -0.094 0.000 0.756 322 E HN 0.595 nan 8.360 nan 0.000 0.459 323 L N 0.974 121.895 121.223 -0.504 0.000 2.017 323 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 323 L C 2.546 179.107 176.870 -0.515 0.000 1.073 323 L CA 1.198 55.654 54.840 -0.640 0.000 0.745 323 L CB -0.252 41.248 42.059 -0.932 0.000 0.894 323 L HN 0.201 nan 8.230 nan 0.000 0.432 324 E N 0.001 119.946 120.200 -0.424 0.000 2.070 324 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 324 E C 2.134 178.596 176.600 -0.229 0.000 1.004 324 E CA 1.502 57.721 56.400 -0.301 0.000 0.805 324 E CB -0.223 29.332 29.700 -0.242 0.000 0.744 324 E HN 0.520 nan 8.360 nan 0.000 0.451 325 A N 0.621 123.320 122.820 -0.201 0.000 1.940 325 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 325 A C 2.630 180.134 177.584 -0.134 0.000 1.176 325 A CA 1.660 53.617 52.037 -0.133 0.000 0.631 325 A CB -0.650 18.291 19.000 -0.099 0.000 0.814 325 A HN 0.159 nan 8.150 nan 0.000 0.446 326 V N -0.132 119.647 119.914 -0.225 0.000 2.270 326 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 326 V C 2.649 178.620 176.094 -0.206 0.000 1.043 326 V CA 2.252 64.389 62.300 -0.272 0.000 1.014 326 V CB -0.768 30.716 31.823 -0.564 0.000 0.645 326 V HN 0.664 nan 8.190 nan 0.000 0.447 327 R N 0.059 120.393 120.500 -0.276 0.000 2.080 327 R HA -0.179 4.160 4.340 -0.000 0.000 0.236 327 R C 2.512 178.764 176.300 -0.081 0.000 1.137 327 R CA 2.156 58.149 56.100 -0.178 0.000 0.943 327 R CB -0.420 29.743 30.300 -0.228 0.000 0.846 327 R HN 0.508 nan 8.270 nan 0.000 0.431 328 S N -0.353 115.293 115.700 -0.091 0.000 2.370 328 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 328 S C 1.861 176.450 174.600 -0.019 0.000 1.033 328 S CA 1.218 59.387 58.200 -0.051 0.000 1.011 328 S CB -0.465 62.699 63.200 -0.060 0.000 0.852 328 S HN 0.682 nan 8.310 nan 0.000 0.457 329 G N 1.457 110.250 108.800 -0.011 0.000 2.446 329 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 329 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 329 G C 1.389 176.320 174.900 0.053 0.000 1.168 329 G CA 0.852 45.969 45.100 0.029 0.000 0.771 329 G HN 0.398 nan 8.290 nan 0.000 0.551 330 M N -0.475 119.167 119.600 0.070 0.000 2.159 330 M HA 0.009 4.489 4.480 -0.000 0.000 0.263 330 M C 2.437 178.772 176.300 0.058 0.000 1.063 330 M CA 0.823 56.177 55.300 0.090 0.000 1.110 330 M CB -0.232 32.442 32.600 0.123 0.000 1.374 330 M HN 0.271 nan 8.290 nan 0.000 0.411 331 L N 1.094 122.339 121.223 0.038 0.000 2.056 331 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 331 L C 2.588 179.470 176.870 0.021 0.000 1.078 331 L CA 1.846 56.704 54.840 0.029 0.000 0.749 331 L CB -0.634 41.434 42.059 0.016 0.000 0.901 331 L HN 0.282 nan 8.230 nan 0.000 0.433 332 R N -0.829 119.681 120.500 0.016 0.000 2.115 332 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 332 R C 2.079 178.386 176.300 0.012 0.000 1.111 332 R CA 1.644 57.750 56.100 0.010 0.000 0.976 332 R CB -0.910 29.395 30.300 0.008 0.000 0.870 332 R HN 0.400 nan 8.270 nan 0.000 0.445 333 L N 0.614 121.850 121.223 0.022 0.000 2.027 333 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 333 L C 2.881 179.758 176.870 0.012 0.000 1.074 333 L CA 1.495 56.348 54.840 0.021 0.000 0.745 333 L CB -0.422 41.660 42.059 0.037 0.000 0.898 333 L HN 0.214 nan 8.230 nan 0.000 0.433 334 R N -0.035 120.477 120.500 0.020 0.000 2.091 334 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 334 R C 2.212 178.504 176.300 -0.014 0.000 1.136 334 R CA 1.537 57.644 56.100 0.011 0.000 0.959 334 R CB -0.227 30.093 30.300 0.033 0.000 0.856 334 R HN 0.303 nan 8.270 nan 0.000 0.437 335 E N 0.606 120.801 120.200 -0.007 0.000 2.051 335 E HA -0.197 4.152 4.350 -0.000 0.000 0.192 335 E C 2.088 178.673 176.600 -0.024 0.000 0.991 335 E CA 1.380 57.771 56.400 -0.016 0.000 0.799 335 E CB 0.043 29.738 29.700 -0.008 0.000 0.748 335 E HN 0.311 nan 8.360 nan 0.000 0.449 336 Q N -0.272 119.517 119.800 -0.019 0.000 2.050 336 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 336 Q C 2.249 178.225 176.000 -0.040 0.000 0.980 336 Q CA 1.275 57.063 55.803 -0.024 0.000 0.840 336 Q CB -0.232 28.497 28.738 -0.015 0.000 0.898 336 Q HN 0.218 nan 8.270 nan 0.000 0.424 337 L N 0.774 121.970 121.223 -0.045 0.000 1.989 337 L HA -0.164 4.175 4.340 -0.000 0.000 0.211 337 L C 2.191 179.002 176.870 -0.098 0.000 1.071 337 L CA 2.272 57.069 54.840 -0.072 0.000 0.749 337 L CB -0.928 41.091 42.059 -0.066 0.000 0.890 337 L HN 0.146 nan 8.230 nan 0.000 0.431 338 A N -0.495 122.270 122.820 -0.092 0.000 1.908 338 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 338 A C 2.343 179.886 177.584 -0.068 0.000 1.181 338 A CA 1.720 53.697 52.037 -0.099 0.000 0.627 338 A CB -1.661 17.282 19.000 -0.096 0.000 0.818 338 A HN 0.575 nan 8.150 nan 0.000 0.445 339 G N -0.603 108.165 108.800 -0.053 0.000 2.418 339 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 339 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 339 G C 1.463 176.336 174.900 -0.045 0.000 1.158 339 G CA 1.314 46.391 45.100 -0.039 0.000 0.771 339 G HN 0.571 nan 8.290 nan 0.000 0.545 340 E N 0.282 120.446 120.200 -0.059 0.000 2.077 340 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 340 E C 2.492 179.035 176.600 -0.095 0.000 0.989 340 E CA 0.647 57.005 56.400 -0.070 0.000 0.800 340 E CB -0.384 29.269 29.700 -0.078 0.000 0.746 340 E HN 0.437 nan 8.360 nan 0.000 0.452 341 L N -0.069 121.077 121.223 -0.128 0.000 2.093 341 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 341 L C 2.794 179.633 176.870 -0.052 0.000 1.085 341 L CA 1.225 55.955 54.840 -0.183 0.000 0.755 341 L CB -0.321 41.566 42.059 -0.286 0.000 0.904 341 L HN 0.135 nan 8.230 nan 0.000 0.435 342 R N 0.173 120.664 120.500 -0.015 0.000 2.066 342 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 342 R C 1.828 178.133 176.300 0.008 0.000 1.131 342 R CA 1.826 57.938 56.100 0.019 0.000 0.955 342 R CB -0.100 30.203 30.300 0.005 0.000 0.851 342 R HN 0.299 nan 8.270 nan 0.000 0.432 343 D N 0.640 121.033 120.400 -0.012 0.000 2.149 343 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 343 D C 1.949 178.243 176.300 -0.010 0.000 0.990 343 D CA 1.148 55.142 54.000 -0.011 0.000 0.839 343 D CB -0.125 40.664 40.800 -0.018 0.000 0.948 343 D HN 0.296 nan 8.370 nan 0.000 0.460 344 L N 0.575 121.784 121.223 -0.024 0.000 2.095 344 L HA -0.060 4.280 4.340 -0.000 0.000 0.204 344 L C 2.397 179.268 176.870 0.002 0.000 1.080 344 L CA 1.120 55.945 54.840 -0.024 0.000 0.759 344 L CB -0.351 41.671 42.059 -0.062 0.000 0.914 344 L HN 0.047 nan 8.230 nan 0.000 0.439 345 S N -0.557 115.159 115.700 0.028 0.000 2.496 345 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 345 S C 1.636 176.276 174.600 0.066 0.000 0.996 345 S CA 0.448 58.699 58.200 0.085 0.000 0.927 345 S CB 0.034 63.362 63.200 0.213 0.000 0.774 345 S HN 0.504 nan 8.310 nan 0.000 0.524 346 G N 1.056 109.883 108.800 0.044 0.000 2.179 346 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 346 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 346 G C 0.149 175.070 174.900 0.034 0.000 1.010 346 G CA 0.751 45.870 45.100 0.031 0.000 0.736 346 G HN 1.635 nan 8.290 nan 0.000 0.513 347 S N -2.282 113.448 115.700 0.050 0.000 2.790 347 S HA 0.675 5.145 4.470 -0.000 0.000 0.292 347 S C -0.548 174.079 174.600 0.045 0.000 1.197 347 S CA 0.167 58.391 58.200 0.039 0.000 0.851 347 S CB 1.488 64.708 63.200 0.034 0.000 1.217 347 S HN -0.024 nan 8.310 nan 0.000 0.526 348 D N -0.556 119.854 120.400 0.017 0.000 2.571 348 D HA 0.398 5.038 4.640 -0.000 0.000 0.239 348 D C 1.394 177.675 176.300 -0.032 0.000 1.267 348 D CA -0.297 53.706 54.000 0.006 0.000 0.823 348 D CB 0.288 41.085 40.800 -0.005 0.000 1.056 348 D HN 0.360 nan 8.370 nan 0.000 0.494 349 R N -0.224 120.225 120.500 -0.086 0.000 2.127 349 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 349 R C 0.569 176.671 176.300 -0.329 0.000 1.134 349 R CA 1.001 56.951 56.100 -0.250 0.000 0.975 349 R CB -0.086 29.938 30.300 -0.459 0.000 0.865 349 R HN 0.239 nan 8.270 nan 0.000 0.447 350 F N -0.783 119.120 119.950 -0.077 0.000 2.664 350 F HA 0.199 4.726 4.527 -0.000 0.000 0.301 350 F C 1.971 177.402 175.800 -0.616 0.000 1.126 350 F CA -0.039 57.698 58.000 -0.438 0.000 1.373 350 F CB 0.061 38.851 39.000 -0.351 0.000 1.042 350 F HN 0.044 nan 8.300 nan 0.000 0.535 351 G N 0.726 109.413 108.800 -0.188 0.000 2.470 351 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 351 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 351 G C 1.567 176.364 174.900 -0.172 0.000 1.121 351 G CA 0.832 45.849 45.100 -0.139 0.000 0.766 351 G HN 0.517 nan 8.290 nan 0.000 0.553 352 F N 0.781 120.674 119.950 -0.094 0.000 2.307 352 F HA 0.005 4.532 4.527 -0.000 0.000 0.301 352 F C 2.134 177.738 175.800 -0.327 0.000 1.076 352 F CA 0.467 58.345 58.000 -0.204 0.000 1.383 352 F CB -0.848 37.993 39.000 -0.265 0.000 1.055 352 F HN -0.006 nan 8.300 nan 0.000 0.526 353 V N 1.279 120.777 119.914 -0.694 0.000 2.343 353 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 353 V C 2.843 178.872 176.094 -0.108 0.000 1.051 353 V CA 1.880 63.963 62.300 -0.363 0.000 1.036 353 V CB -1.371 30.233 31.823 -0.365 0.000 0.654 353 V HN 0.568 nan 8.190 nan 0.000 0.451 354 A N -0.786 121.971 122.820 -0.104 0.000 2.167 354 A HA -0.082 4.237 4.320 -0.000 0.000 0.214 354 A C 2.046 179.648 177.584 0.031 0.000 1.151 354 A CA 1.102 53.126 52.037 -0.023 0.000 0.735 354 A CB -0.268 18.712 19.000 -0.034 0.000 0.802 354 A HN 0.645 nan 8.150 nan 0.000 0.467 355 E N -1.027 119.202 120.200 0.049 0.000 2.364 355 E HA 0.060 4.410 4.350 -0.000 0.000 0.196 355 E C -0.013 176.728 176.600 0.234 0.000 0.990 355 E CA -0.215 56.255 56.400 0.116 0.000 0.886 355 E CB -0.004 29.764 29.700 0.112 0.000 0.866 355 E HN 0.758 nan 8.360 nan 0.000 0.493 356 H N 0.824 119.986 119.070 0.154 0.000 2.790 356 H HA 0.192 4.748 4.556 -0.000 0.000 0.358 356 H C 0.114 175.514 175.328 0.119 0.000 1.103 356 H CA -0.357 55.793 56.048 0.170 0.000 1.426 356 H CB 0.639 30.538 29.762 0.229 0.000 1.424 356 H HN -0.204 nan 8.280 nan 0.000 0.599 357 R N 1.169 121.792 120.500 0.204 0.000 2.686 357 R HA 0.500 4.840 4.340 -0.000 0.000 0.286 357 R C 0.010 176.350 176.300 0.068 0.000 0.969 357 R CA -0.256 55.921 56.100 0.128 0.000 0.898 357 R CB 1.912 32.283 30.300 0.120 0.000 1.183 357 R HN 1.045 nan 8.270 nan 0.000 0.456 358 G N 0.765 109.586 108.800 0.034 0.000 2.331 358 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.479 358 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.479 358 G C 0.052 174.867 174.900 -0.141 0.000 1.262 358 G CA -0.083 44.958 45.100 -0.099 0.000 1.029 358 G HN 0.500 nan 8.290 nan 0.000 0.487 359 M N -0.858 118.484 119.600 -0.430 0.000 2.486 359 M HA 0.409 4.889 4.480 -0.000 0.000 0.264 359 M C 0.077 176.096 176.300 -0.468 0.000 1.125 359 M CA 0.775 55.778 55.300 -0.495 0.000 1.144 359 M CB 0.102 32.183 32.600 -0.866 0.000 1.353 359 M HN 0.328 nan 8.290 nan 0.000 0.466 360 F N -1.017 118.878 119.950 -0.091 0.000 2.509 360 F HA 0.558 5.085 4.527 -0.000 0.000 0.334 360 F C 0.058 175.875 175.800 0.028 0.000 1.060 360 F CA -1.160 56.821 58.000 -0.032 0.000 0.997 360 F CB 1.570 40.527 39.000 -0.073 0.000 1.271 360 F HN -0.316 nan 8.300 nan 0.000 0.488 361 S N 0.488 116.373 115.700 0.308 0.000 2.562 361 S HA 0.411 4.881 4.470 -0.000 0.000 0.274 361 S C -1.232 173.521 174.600 0.254 0.000 1.160 361 S CA -0.814 57.586 58.200 0.333 0.000 0.933 361 S CB 1.332 64.796 63.200 0.439 0.000 1.100 361 S HN 0.433 nan 8.310 nan 0.000 0.468 362 R N 2.958 123.577 120.500 0.198 0.000 2.221 362 R HA 0.308 4.648 4.340 -0.000 0.000 0.327 362 R C 0.203 176.699 176.300 0.327 0.000 1.033 362 R CA -0.529 55.625 56.100 0.089 0.000 0.887 362 R CB 0.965 31.064 30.300 -0.334 0.000 1.057 362 R HN 0.476 nan 8.270 nan 0.000 0.455 363 L N 1.702 123.101 121.223 0.292 0.000 2.313 363 L HA 0.107 4.447 4.340 -0.000 0.000 0.214 363 L C 1.488 178.537 176.870 0.300 0.000 1.119 363 L CA 1.541 56.615 54.840 0.389 0.000 0.809 363 L CB -0.339 41.906 42.059 0.309 0.000 0.933 363 L HN 1.048 nan 8.230 nan 0.000 0.449 364 G N -1.456 107.482 108.800 0.230 0.000 2.141 364 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 364 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 364 G C 0.499 175.482 174.900 0.138 0.000 0.982 364 G CA 0.159 45.369 45.100 0.184 0.000 0.662 364 G HN 0.675 nan 8.290 nan 0.000 0.527 365 A N 0.442 123.345 122.820 0.139 0.000 2.340 365 A HA 0.793 5.113 4.320 -0.000 0.000 0.268 365 A C 1.034 178.665 177.584 0.078 0.000 1.100 365 A CA 0.919 53.020 52.037 0.108 0.000 0.803 365 A CB 0.350 19.411 19.000 0.101 0.000 1.043 365 A HN 1.762 nan 8.150 nan 0.000 0.488 366 T N 0.048 114.640 114.554 0.063 0.000 2.828 366 T HA 0.364 4.713 4.350 -0.000 0.000 0.290 366 T C -1.928 172.795 174.700 0.039 0.000 1.019 366 T CA -1.153 60.976 62.100 0.048 0.000 1.031 366 T CB 0.540 69.432 68.868 0.040 0.000 1.001 366 T HN 0.315 nan 8.240 nan 0.000 0.531 367 P HA -0.095 nan 4.420 nan 0.000 0.216 367 P C 1.469 178.780 177.300 0.020 0.000 1.153 367 P CA 1.117 64.230 63.100 0.022 0.000 0.858 367 P CB 0.072 31.783 31.700 0.018 0.000 0.789 368 E N -0.369 119.844 120.200 0.023 0.000 2.110 368 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 368 E C 1.987 178.604 176.600 0.028 0.000 0.988 368 E CA 1.104 57.517 56.400 0.022 0.000 0.804 368 E CB -0.200 29.514 29.700 0.024 0.000 0.745 368 E HN 0.299 nan 8.360 nan 0.000 0.458 369 Q N -0.356 119.465 119.800 0.035 0.000 2.123 369 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 369 Q C 2.297 178.318 176.000 0.036 0.000 0.966 369 Q CA 1.147 56.976 55.803 0.043 0.000 0.845 369 Q CB 0.268 29.038 28.738 0.053 0.000 0.907 369 Q HN 0.200 nan 8.270 nan 0.000 0.439 370 V N 2.093 122.023 119.914 0.027 0.000 2.295 370 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 370 V C 2.276 178.363 176.094 -0.011 0.000 1.049 370 V CA 2.315 64.622 62.300 0.012 0.000 1.024 370 V CB -0.550 31.280 31.823 0.012 0.000 0.648 370 V HN 0.446 nan 8.190 nan 0.000 0.447 371 K N 0.646 121.041 120.400 -0.009 0.000 2.217 371 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 371 K C 2.141 178.734 176.600 -0.012 0.000 1.051 371 K CA 1.568 57.840 56.287 -0.026 0.000 0.952 371 K CB -0.303 32.190 32.500 -0.012 0.000 0.736 371 K HN 0.234 nan 8.250 nan 0.000 0.453 372 R N 1.076 121.588 120.500 0.019 0.000 2.092 372 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 372 R C 2.013 178.370 176.300 0.095 0.000 1.119 372 R CA 1.419 57.549 56.100 0.049 0.000 0.970 372 R CB -0.304 30.035 30.300 0.064 0.000 0.864 372 R HN 0.327 nan 8.270 nan 0.000 0.440 373 I N 0.585 121.207 120.570 0.088 0.000 2.226 373 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 373 I C 2.496 178.676 176.117 0.105 0.000 1.100 373 I CA 1.331 62.715 61.300 0.140 0.000 1.374 373 I CB -0.382 37.641 38.000 0.038 0.000 1.057 373 I HN 0.257 nan 8.210 nan 0.000 0.413 374 K N 1.527 121.896 120.400 -0.052 0.000 2.002 374 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 374 K C 1.913 178.447 176.600 -0.110 0.000 1.048 374 K CA 1.754 57.910 56.287 -0.218 0.000 0.930 374 K CB -0.101 32.144 32.500 -0.426 0.000 0.714 374 K HN 0.317 nan 8.250 nan 0.000 0.438 375 E N 0.279 120.440 120.200 -0.065 0.000 2.085 375 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 375 E C 1.993 178.559 176.600 -0.058 0.000 0.994 375 E CA 1.650 58.024 56.400 -0.042 0.000 0.801 375 E CB 0.059 29.742 29.700 -0.028 0.000 0.743 375 E HN 0.474 nan 8.360 nan 0.000 0.453 376 E N -0.675 119.489 120.200 -0.060 0.000 2.166 376 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 376 E C 1.154 177.475 176.600 -0.465 0.000 0.967 376 E CA 0.520 56.765 56.400 -0.258 0.000 0.840 376 E CB 0.201 29.723 29.700 -0.297 0.000 0.795 376 E HN 0.200 nan 8.360 nan 0.000 0.470 377 F N -0.484 119.459 119.950 -0.011 0.000 2.682 377 F HA 0.324 4.851 4.527 -0.000 0.000 0.308 377 F C 1.314 177.132 175.800 0.030 0.000 1.093 377 F CA 0.204 58.207 58.000 0.006 0.000 1.244 377 F CB 1.173 40.174 39.000 0.002 0.000 1.052 377 F HN 0.013 nan 8.300 nan 0.000 0.573 378 G N 1.843 110.727 108.800 0.139 0.000 2.225 378 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 378 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 378 G C 0.110 175.181 174.900 0.284 0.000 1.024 378 G CA 0.128 45.338 45.100 0.183 0.000 0.784 378 G HN 0.367 nan 8.290 nan 0.000 0.507 379 I N -0.190 120.483 120.570 0.172 0.000 2.359 379 I HA 0.491 4.661 4.170 -0.000 0.000 0.294 379 I C -0.083 176.073 176.117 0.065 0.000 0.987 379 I CA -1.137 60.284 61.300 0.203 0.000 1.225 379 I CB 1.069 39.144 38.000 0.126 0.000 1.366 379 I HN -0.017 nan 8.210 nan 0.000 0.466 380 Y N 6.657 127.029 120.300 0.121 0.000 2.387 380 Y HA 0.701 5.251 4.550 -0.000 0.000 0.336 380 Y C 0.282 176.192 175.900 0.017 0.000 1.067 380 Y CA -0.785 57.364 58.100 0.082 0.000 1.114 380 Y CB 1.788 40.313 38.460 0.108 0.000 1.208 380 Y HN 0.483 nan 8.280 nan 0.000 0.458 381 M N -0.354 119.317 119.600 0.119 0.000 2.773 381 M HA 0.678 5.158 4.480 -0.000 0.000 0.270 381 M C -1.817 174.510 176.300 0.045 0.000 1.238 381 M CA -1.208 54.131 55.300 0.066 0.000 0.832 381 M CB 1.292 33.922 32.600 0.050 0.000 1.672 381 M HN 0.153 nan 8.290 nan 0.000 0.480 382 V N 1.860 121.780 119.914 0.011 0.000 2.872 382 V HA 0.178 4.298 4.120 -0.000 0.000 0.307 382 V C 1.638 177.731 176.094 -0.003 0.000 1.072 382 V CA 1.046 63.340 62.300 -0.010 0.000 1.148 382 V CB 0.909 32.696 31.823 -0.060 0.000 0.954 382 V HN 1.106 nan 8.190 nan 0.000 0.490 383 G N 2.377 111.176 108.800 -0.002 0.000 2.516 383 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.221 383 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.221 383 G C 0.801 175.702 174.900 0.000 0.000 1.107 383 G CA 0.894 45.995 45.100 0.001 0.000 0.747 383 G HN 0.972 nan 8.290 nan 0.000 0.567 384 D N -0.701 119.691 120.400 -0.012 0.000 2.340 384 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 384 D C 1.317 177.619 176.300 0.003 0.000 1.081 384 D CA 0.762 54.755 54.000 -0.011 0.000 0.842 384 D CB -0.492 40.285 40.800 -0.038 0.000 0.934 384 D HN 0.493 nan 8.370 nan 0.000 0.511 385 S N -1.212 114.497 115.700 0.015 0.000 3.593 385 S HA -0.296 4.174 4.470 -0.000 0.000 0.301 385 S C 0.264 174.892 174.600 0.047 0.000 1.209 385 S CA 0.273 58.499 58.200 0.043 0.000 0.878 385 S CB -2.584 60.662 63.200 0.077 0.000 1.000 385 S HN 0.662 nan 8.310 nan 0.000 0.578 386 R N 1.609 122.111 120.500 0.003 0.000 2.267 386 R HA 0.637 4.977 4.340 -0.000 0.000 0.319 386 R C 0.630 176.958 176.300 0.046 0.000 1.067 386 R CA -0.127 55.970 56.100 -0.005 0.000 0.936 386 R CB 0.208 30.434 30.300 -0.123 0.000 1.006 386 R HN 0.716 nan 8.270 nan 0.000 0.452 387 I N 0.849 121.495 120.570 0.127 0.000 2.750 387 I HA 0.451 4.621 4.170 -0.000 0.000 0.308 387 I C -0.737 175.539 176.117 0.265 0.000 1.016 387 I CA -1.167 60.224 61.300 0.152 0.000 1.098 387 I CB 2.002 40.079 38.000 0.128 0.000 1.279 387 I HN 0.424 nan 8.210 nan 0.000 0.454 388 N N 4.425 123.268 118.700 0.238 0.000 2.437 388 N HA 0.291 5.031 4.740 -0.000 0.000 0.259 388 N C 0.603 176.183 175.510 0.116 0.000 0.983 388 N CA -0.534 52.668 53.050 0.254 0.000 0.937 388 N CB 1.366 39.994 38.487 0.236 0.000 1.122 388 N HN 0.689 nan 8.380 nan 0.000 0.499 389 I N 2.543 123.164 120.570 0.086 0.000 2.361 389 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 389 I C 2.023 178.174 176.117 0.056 0.000 1.133 389 I CA 0.839 62.181 61.300 0.069 0.000 1.413 389 I CB -1.432 36.611 38.000 0.071 0.000 1.073 389 I HN 0.598 nan 8.210 nan 0.000 0.424 390 A N 0.604 123.457 122.820 0.054 0.000 2.121 390 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 390 A C 2.364 179.920 177.584 -0.047 0.000 1.154 390 A CA 1.401 53.456 52.037 0.031 0.000 0.679 390 A CB -1.015 18.008 19.000 0.037 0.000 0.795 390 A HN 0.439 nan 8.150 nan 0.000 0.458 391 G N -1.057 107.731 108.800 -0.020 0.000 2.712 391 G HA2 0.317 4.277 3.960 -0.000 0.000 0.212 391 G HA3 0.317 4.277 3.960 -0.000 0.000 0.212 391 G C 0.518 175.408 174.900 -0.016 0.000 1.142 391 G CA 0.065 45.144 45.100 -0.035 0.000 0.789 391 G HN 0.303 nan 8.290 nan 0.000 0.535 392 L N 0.776 122.001 121.223 0.003 0.000 2.490 392 L HA 0.496 4.836 4.340 -0.000 0.000 0.245 392 L C 0.316 177.189 176.870 0.004 0.000 1.185 392 L CA -0.452 54.393 54.840 0.008 0.000 0.813 392 L CB 0.824 42.891 42.059 0.014 0.000 1.233 392 L HN 0.551 nan 8.230 nan 0.000 0.489 393 N N -3.138 115.566 118.700 0.006 0.000 3.717 393 N HA 0.080 4.820 4.740 -0.000 0.000 0.239 393 N C -0.295 175.218 175.510 0.005 0.000 1.388 393 N CA -0.126 52.928 53.050 0.006 0.000 0.828 393 N CB -0.062 38.427 38.487 0.004 0.000 1.468 393 N HN 0.394 nan 8.380 nan 0.000 0.445 394 D N -0.643 119.761 120.400 0.006 0.000 2.239 394 D HA -0.199 4.441 4.640 -0.000 0.000 0.202 394 D C 0.526 176.829 176.300 0.004 0.000 0.993 394 D CA 1.907 55.910 54.000 0.004 0.000 0.874 394 D CB -0.417 40.386 40.800 0.006 0.000 0.922 394 D HN 0.633 nan 8.370 nan 0.000 0.464 395 N N -0.935 117.769 118.700 0.008 0.000 2.368 395 N HA -0.000 4.740 4.740 -0.000 0.000 0.178 395 N C 1.404 176.923 175.510 0.014 0.000 1.021 395 N CA 1.107 54.165 53.050 0.012 0.000 0.875 395 N CB 0.094 38.590 38.487 0.016 0.000 1.020 395 N HN 0.029 nan 8.380 nan 0.000 0.433 396 T N 1.457 116.019 114.554 0.014 0.000 2.821 396 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 396 T C 1.945 176.645 174.700 0.001 0.000 1.046 396 T CA 0.614 62.724 62.100 0.018 0.000 1.139 396 T CB -0.195 68.685 68.868 0.020 0.000 0.871 396 T HN 0.140 nan 8.240 nan 0.000 0.454 397 I N 1.520 122.084 120.570 -0.009 0.000 2.113 397 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 397 I C -0.691 175.399 176.117 -0.045 0.000 1.064 397 I CA 1.639 62.922 61.300 -0.028 0.000 1.320 397 I CB -1.268 36.716 38.000 -0.026 0.000 1.028 397 I HN 0.209 nan 8.210 nan 0.000 0.406 398 P HA -0.155 nan 4.420 nan 0.000 0.215 398 P C 1.754 179.025 177.300 -0.048 0.000 1.153 398 P CA 1.592 64.669 63.100 -0.038 0.000 0.853 398 P CB -0.028 31.662 31.700 -0.016 0.000 0.788 399 I N -1.586 118.970 120.570 -0.024 0.000 2.252 399 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 399 I C 2.431 178.485 176.117 -0.104 0.000 1.102 399 I CA 1.030 62.320 61.300 -0.016 0.000 1.385 399 I CB -0.680 37.351 38.000 0.051 0.000 1.064 399 I HN -0.071 nan 8.210 nan 0.000 0.414 400 L N 0.935 122.103 121.223 -0.091 0.000 2.046 400 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 400 L C 2.788 179.532 176.870 -0.209 0.000 1.077 400 L CA 1.836 56.598 54.840 -0.130 0.000 0.747 400 L CB -0.412 41.602 42.059 -0.075 0.000 0.896 400 L HN 0.288 nan 8.230 nan 0.000 0.432 401 A N 0.215 122.921 122.820 -0.190 0.000 1.858 401 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 401 A C 2.401 179.823 177.584 -0.270 0.000 1.190 401 A CA 1.852 53.746 52.037 -0.239 0.000 0.617 401 A CB -0.702 18.189 19.000 -0.183 0.000 0.827 401 A HN 0.485 nan 8.150 nan 0.000 0.443 402 R N -0.276 120.086 120.500 -0.230 0.000 2.091 402 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 402 R C 2.255 178.272 176.300 -0.472 0.000 1.136 402 R CA 1.606 57.563 56.100 -0.238 0.000 0.959 402 R CB -0.472 29.756 30.300 -0.119 0.000 0.856 402 R HN 0.423 nan 8.270 nan 0.000 0.437 403 A N 1.398 123.761 122.820 -0.762 0.000 1.883 403 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 403 A C 2.212 179.438 177.584 -0.598 0.000 1.186 403 A CA 1.601 52.871 52.037 -1.279 0.000 0.624 403 A CB -0.592 17.794 19.000 -1.023 0.000 0.822 403 A HN 0.387 nan 8.150 nan 0.000 0.444 404 I N -0.320 120.020 120.570 -0.384 0.000 2.118 404 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 404 I C 2.385 178.392 176.117 -0.183 0.000 1.070 404 I CA 1.743 62.894 61.300 -0.249 0.000 1.327 404 I CB -0.328 37.471 38.000 -0.335 0.000 1.034 404 I HN 0.338 nan 8.210 nan 0.000 0.405 405 I N 0.110 120.547 120.570 -0.221 0.000 2.252 405 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 405 I C 2.516 178.609 176.117 -0.040 0.000 1.102 405 I CA 1.203 62.440 61.300 -0.104 0.000 1.385 405 I CB -0.300 37.632 38.000 -0.114 0.000 1.064 405 I HN 0.207 nan 8.210 nan 0.000 0.414 406 E N 0.757 120.912 120.200 -0.074 0.000 2.153 406 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 406 E C 1.866 178.512 176.600 0.076 0.000 0.988 406 E CA 0.980 57.402 56.400 0.037 0.000 0.811 406 E CB 0.048 29.837 29.700 0.147 0.000 0.746 406 E HN 0.248 nan 8.360 nan 0.000 0.466 407 V N -0.398 119.539 119.914 0.038 0.000 3.573 407 V HA 0.142 4.261 4.120 -0.000 0.000 0.270 407 V C 1.143 177.275 176.094 0.064 0.000 1.221 407 V CA 0.654 62.997 62.300 0.071 0.000 1.163 407 V CB -0.562 31.297 31.823 0.060 0.000 0.847 407 V HN 0.467 nan 8.190 nan 0.000 0.468 408 G N 0.782 109.620 108.800 0.062 0.000 2.326 408 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.286 408 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.286 408 G C -0.052 174.911 174.900 0.104 0.000 1.096 408 G CA 0.291 45.439 45.100 0.079 0.000 1.003 408 G HN 0.339 nan 8.290 nan 0.000 0.503 409 V N 0.000 120.002 119.914 0.147 0.000 2.409 409 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 409 V CA 0.000 62.428 62.300 0.214 0.000 1.235 409 V CB 0.000 31.967 31.823 0.239 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556