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 1hbn_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.524 177.584 -0.099 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 K N -0.454 119.815 120.400 -0.218 0.000 2.062 3 K HA 0.167 4.487 4.320 -0.000 0.000 0.205 3 K C -0.277 176.001 176.600 -0.537 0.000 1.051 3 K CA 1.111 57.110 56.287 -0.481 0.000 0.941 3 K CB 0.009 32.035 32.500 -0.791 0.000 0.719 3 K HN 0.451 nan 8.250 nan 0.000 0.440 4 F N 0.139 120.125 119.950 0.059 0.000 2.522 4 F HA 0.242 4.769 4.527 -0.000 0.000 0.324 4 F C 0.836 176.671 175.800 0.060 0.000 1.077 4 F CA -1.005 57.034 58.000 0.064 0.000 0.944 4 F CB 1.872 40.922 39.000 0.083 0.000 1.175 4 F HN -0.112 nan 8.300 nan 0.000 0.468 5 E N -0.076 120.278 120.200 0.255 0.000 2.442 5 E HA 0.001 4.350 4.350 -0.000 0.000 0.195 5 E C -0.722 175.969 176.600 0.151 0.000 1.030 5 E CA 0.133 56.627 56.400 0.157 0.000 0.869 5 E CB 0.013 29.785 29.700 0.119 0.000 0.857 5 E HN 0.618 nan 8.360 nan 0.000 0.505 6 D N 1.425 121.934 120.400 0.182 0.000 2.382 6 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 6 D C -0.174 176.210 176.300 0.140 0.000 1.120 6 D CA 0.533 54.624 54.000 0.152 0.000 0.890 6 D CB 0.807 41.698 40.800 0.151 0.000 1.201 6 D HN -0.169 nan 8.370 nan 0.000 0.433 7 K N 0.618 121.095 120.400 0.127 0.000 2.375 7 K HA 0.671 4.991 4.320 -0.000 0.000 0.249 7 K C -1.078 175.589 176.600 0.111 0.000 0.942 7 K CA -1.080 55.269 56.287 0.103 0.000 0.806 7 K CB 2.287 34.835 32.500 0.080 0.000 1.227 7 K HN 0.320 nan 8.250 nan 0.000 0.430 8 V N -1.861 118.095 119.914 0.068 0.000 3.040 8 V HA 0.532 4.652 4.120 -0.000 0.000 0.312 8 V C -1.150 174.956 176.094 0.020 0.000 1.115 8 V CA -1.047 61.274 62.300 0.036 0.000 0.998 8 V CB 2.120 33.897 31.823 -0.076 0.000 1.042 8 V HN 0.575 nan 8.190 nan 0.000 0.433 9 D N 2.604 123.031 120.400 0.044 0.000 2.193 9 D HA 0.646 5.285 4.640 -0.000 0.000 0.244 9 D C -0.524 175.820 176.300 0.072 0.000 1.064 9 D CA 0.079 54.107 54.000 0.047 0.000 0.845 9 D CB 1.999 42.878 40.800 0.132 0.000 1.148 9 D HN 0.578 nan 8.370 nan 0.000 0.464 10 L N 2.425 123.609 121.223 -0.065 0.000 2.317 10 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 10 L C -0.677 176.077 176.870 -0.193 0.000 1.024 10 L CA -0.837 53.980 54.840 -0.039 0.000 0.810 10 L CB 0.753 42.772 42.059 -0.066 0.000 1.240 10 L HN 0.277 nan 8.230 nan 0.000 0.427 11 Y N 0.095 120.327 120.300 -0.113 0.000 2.630 11 Y HA 0.363 4.912 4.550 -0.000 0.000 0.337 11 Y C 0.068 175.892 175.900 -0.126 0.000 1.051 11 Y CA -0.990 57.028 58.100 -0.136 0.000 1.121 11 Y CB 1.475 39.830 38.460 -0.174 0.000 1.299 11 Y HN 0.621 nan 8.280 nan 0.000 0.498 12 D N -1.399 119.002 120.400 0.003 0.000 2.549 12 D HA 0.113 4.753 4.640 -0.000 0.000 0.270 12 D C 0.160 176.446 176.300 -0.024 0.000 1.181 12 D CA -0.602 53.379 54.000 -0.031 0.000 1.070 12 D CB 0.410 41.172 40.800 -0.063 0.000 1.154 12 D HN 0.561 nan 8.370 nan 0.000 0.602 13 D N -1.363 119.040 120.400 0.005 0.000 2.352 13 D HA -0.081 4.559 4.640 -0.000 0.000 0.232 13 D C 0.603 176.971 176.300 0.113 0.000 1.055 13 D CA 0.145 54.187 54.000 0.070 0.000 0.891 13 D CB -0.016 40.827 40.800 0.072 0.000 0.897 13 D HN 0.159 nan 8.370 nan 0.000 0.529 14 R N -0.427 120.076 120.500 0.003 0.000 2.509 14 R HA 0.351 4.691 4.340 -0.000 0.000 0.300 14 R C 1.321 177.395 176.300 -0.376 0.000 0.985 14 R CA 0.334 56.437 56.100 0.006 0.000 1.092 14 R CB 0.137 30.445 30.300 0.014 0.000 1.237 14 R HN 0.277 nan 8.270 nan 0.000 0.546 15 G N 1.628 109.964 108.800 -0.773 0.000 2.143 15 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.249 15 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.249 15 G C -0.215 174.500 174.900 -0.309 0.000 0.981 15 G CA -0.264 44.102 45.100 -1.223 0.000 0.665 15 G HN 0.279 nan 8.290 nan 0.000 0.528 16 N N 0.553 119.177 118.700 -0.126 0.000 2.456 16 N HA 0.397 5.137 4.740 -0.000 0.000 0.288 16 N C 0.243 175.659 175.510 -0.156 0.000 1.059 16 N CA -0.652 52.366 53.050 -0.054 0.000 0.946 16 N CB 1.826 40.259 38.487 -0.090 0.000 1.150 16 N HN 0.188 nan 8.380 nan 0.000 0.479 17 L N 3.091 124.087 121.223 -0.379 0.000 2.513 17 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 17 L C 0.577 177.170 176.870 -0.461 0.000 1.187 17 L CA 0.475 54.791 54.840 -0.873 0.000 0.895 17 L CB 0.752 42.429 42.059 -0.636 0.000 1.147 17 L HN 0.325 nan 8.230 nan 0.000 0.483 18 V N 4.145 123.805 119.914 -0.424 0.000 2.806 18 V HA 0.196 4.316 4.120 -0.000 0.000 0.239 18 V C 0.249 176.224 176.094 -0.199 0.000 1.113 18 V CA 0.343 62.497 62.300 -0.243 0.000 1.137 18 V CB 0.226 31.938 31.823 -0.185 0.000 0.865 18 V HN 0.817 nan 8.190 nan 0.000 0.482 19 E N 0.047 120.120 120.200 -0.212 0.000 2.287 19 E HA 0.323 4.673 4.350 -0.000 0.000 0.274 19 E C -0.813 175.703 176.600 -0.140 0.000 0.896 19 E CA -0.291 56.023 56.400 -0.143 0.000 0.788 19 E CB 1.632 31.273 29.700 -0.097 0.000 1.244 19 E HN 0.351 nan 8.360 nan 0.000 0.408 20 E N 2.661 122.797 120.200 -0.107 0.000 2.319 20 E HA 0.149 4.499 4.350 -0.000 0.000 0.268 20 E C -0.514 176.068 176.600 -0.030 0.000 1.050 20 E CA -0.181 56.178 56.400 -0.069 0.000 0.878 20 E CB 0.587 30.255 29.700 -0.054 0.000 1.066 20 E HN 0.532 nan 8.360 nan 0.000 0.406 21 Q N -0.150 119.649 119.800 -0.002 0.000 2.470 21 Q HA -0.144 4.196 4.340 -0.000 0.000 0.294 21 Q C -1.074 174.935 176.000 0.015 0.000 1.356 21 Q CA 0.414 56.227 55.803 0.017 0.000 0.805 21 Q CB -1.910 26.837 28.738 0.015 0.000 1.157 21 Q HN 0.292 nan 8.270 nan 0.000 0.431 22 V N 1.350 121.271 119.914 0.012 0.000 2.432 22 V HA 0.258 4.378 4.120 -0.000 0.000 0.275 22 V C -1.737 174.380 176.094 0.037 0.000 1.043 22 V CA -1.335 60.973 62.300 0.013 0.000 0.925 22 V CB 1.254 33.075 31.823 -0.004 0.000 0.985 22 V HN 0.096 nan 8.190 nan 0.000 0.466 23 P HA 0.034 nan 4.420 nan 0.000 0.265 23 P C 0.684 178.036 177.300 0.086 0.000 1.193 23 P CA -0.184 62.960 63.100 0.073 0.000 0.765 23 P CB 0.659 32.399 31.700 0.066 0.000 0.823 24 L N 4.496 125.792 121.223 0.123 0.000 2.043 24 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 24 L C 1.697 178.651 176.870 0.140 0.000 1.075 24 L CA 2.047 56.966 54.840 0.132 0.000 0.752 24 L CB -1.089 41.071 42.059 0.169 0.000 0.891 24 L HN 0.385 nan 8.230 nan 0.000 0.432 25 E N -0.728 119.576 120.200 0.174 0.000 2.409 25 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 25 E C 2.049 178.695 176.600 0.077 0.000 1.024 25 E CA 0.635 57.129 56.400 0.156 0.000 0.861 25 E CB -0.226 29.573 29.700 0.165 0.000 0.788 25 E HN 0.655 nan 8.360 nan 0.000 0.521 26 A N 0.567 123.422 122.820 0.058 0.000 2.121 26 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 26 A C 1.850 179.443 177.584 0.014 0.000 1.154 26 A CA 0.675 52.728 52.037 0.027 0.000 0.679 26 A CB -0.142 18.871 19.000 0.021 0.000 0.795 26 A HN 0.185 nan 8.150 nan 0.000 0.458 27 L N -0.421 120.816 121.223 0.023 0.000 2.607 27 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 27 L C 1.152 178.017 176.870 -0.009 0.000 1.123 27 L CA -0.164 54.681 54.840 0.008 0.000 0.890 27 L CB 0.072 42.142 42.059 0.017 0.000 1.103 27 L HN 0.325 nan 8.230 nan 0.000 0.468 28 S N 0.478 116.169 115.700 -0.015 0.000 2.562 28 S HA 0.125 4.595 4.470 -0.000 0.000 0.281 28 S C -1.359 173.110 174.600 -0.218 0.000 1.333 28 S CA -1.142 56.992 58.200 -0.109 0.000 1.052 28 S CB 1.068 64.221 63.200 -0.079 0.000 0.884 28 S HN -0.055 nan 8.310 nan 0.000 0.506 29 P HA -0.085 nan 4.420 nan 0.000 0.218 29 P C 0.965 178.071 177.300 -0.322 0.000 1.146 29 P CA 1.170 64.058 63.100 -0.353 0.000 0.813 29 P CB 0.017 31.444 31.700 -0.454 0.000 0.778 30 L N -1.964 119.014 121.223 -0.407 0.000 2.478 30 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 30 L C 2.192 178.993 176.870 -0.113 0.000 1.140 30 L CA 0.870 55.577 54.840 -0.222 0.000 0.842 30 L CB -0.299 41.653 42.059 -0.177 0.000 0.953 30 L HN -0.051 nan 8.230 nan 0.000 0.452 31 R N -1.389 119.048 120.500 -0.105 0.000 2.310 31 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 31 R C 0.646 176.921 176.300 -0.041 0.000 0.891 31 R CA -0.004 56.066 56.100 -0.051 0.000 1.060 31 R CB -0.327 29.958 30.300 -0.026 0.000 1.188 31 R HN 0.136 nan 8.270 nan 0.000 0.607 32 N N 3.657 122.326 118.700 -0.051 0.000 2.430 32 N HA 0.056 4.796 4.740 -0.000 0.000 0.265 32 N C -1.847 173.649 175.510 -0.024 0.000 1.100 32 N CA -1.305 51.727 53.050 -0.029 0.000 0.961 32 N CB 1.850 40.320 38.487 -0.029 0.000 1.075 32 N HN -0.115 nan 8.380 nan 0.000 0.478 33 P HA 0.011 nan 4.420 nan 0.000 0.225 33 P C 0.743 178.042 177.300 -0.001 0.000 1.156 33 P CA 0.620 63.715 63.100 -0.007 0.000 0.787 33 P CB 0.232 31.931 31.700 -0.002 0.000 0.802 34 A N 0.020 122.849 122.820 0.015 0.000 1.929 34 A HA -0.075 4.244 4.320 -0.000 0.000 0.216 34 A C 2.245 179.841 177.584 0.020 0.000 1.176 34 A CA 0.923 52.979 52.037 0.032 0.000 0.628 34 A CB -1.412 17.640 19.000 0.087 0.000 0.816 34 A HN 0.077 nan 8.150 nan 0.000 0.444 35 I N -0.275 120.298 120.570 0.004 0.000 2.226 35 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 35 I C 2.523 178.628 176.117 -0.021 0.000 1.100 35 I CA 1.933 63.226 61.300 -0.012 0.000 1.374 35 I CB -0.277 37.697 38.000 -0.043 0.000 1.057 35 I HN 0.395 nan 8.210 nan 0.000 0.413 36 K N 0.701 121.084 120.400 -0.028 0.000 2.032 36 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 36 K C 2.357 178.948 176.600 -0.015 0.000 1.048 36 K CA 2.016 58.287 56.287 -0.026 0.000 0.927 36 K CB -0.175 32.310 32.500 -0.025 0.000 0.712 36 K HN 0.126 nan 8.250 nan 0.000 0.441 37 S N 0.307 116.000 115.700 -0.011 0.000 2.368 37 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 37 S C 1.903 176.520 174.600 0.029 0.000 1.030 37 S CA 1.328 59.520 58.200 -0.014 0.000 0.999 37 S CB -0.277 62.897 63.200 -0.042 0.000 0.844 37 S HN 0.370 nan 8.310 nan 0.000 0.459 38 I N 0.863 121.468 120.570 0.058 0.000 2.179 38 I HA -0.140 4.029 4.170 -0.000 0.000 0.242 38 I C 2.287 178.455 176.117 0.085 0.000 1.088 38 I CA 1.047 62.440 61.300 0.155 0.000 1.357 38 I CB -0.377 37.691 38.000 0.114 0.000 1.051 38 I HN 0.198 nan 8.210 nan 0.000 0.409 39 V N 0.255 120.170 119.914 0.003 0.000 2.307 39 V HA -0.286 3.833 4.120 -0.000 0.000 0.245 39 V C 2.388 178.447 176.094 -0.058 0.000 1.045 39 V CA 1.780 64.050 62.300 -0.049 0.000 1.024 39 V CB -0.702 31.089 31.823 -0.054 0.000 0.651 39 V HN 0.463 nan 8.190 nan 0.000 0.449 40 Q N -0.034 119.740 119.800 -0.043 0.000 2.170 40 Q HA -0.130 4.209 4.340 -0.000 0.000 0.203 40 Q C 2.358 178.305 176.000 -0.089 0.000 0.976 40 Q CA 1.572 57.322 55.803 -0.088 0.000 0.858 40 Q CB -0.485 28.218 28.738 -0.058 0.000 0.907 40 Q HN 0.733 nan 8.270 nan 0.000 0.433 41 G N 1.043 109.871 108.800 0.047 0.000 2.402 41 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 41 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 41 G C 1.410 176.459 174.900 0.249 0.000 1.162 41 G CA 0.440 45.661 45.100 0.201 0.000 0.777 41 G HN 0.219 nan 8.290 nan 0.000 0.539 42 I N 0.326 120.927 120.570 0.052 0.000 2.286 42 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 42 I C 2.756 178.822 176.117 -0.086 0.000 1.115 42 I CA 1.094 62.319 61.300 -0.125 0.000 1.392 42 I CB -0.132 37.688 38.000 -0.300 0.000 1.065 42 I HN 0.140 nan 8.210 nan 0.000 0.418 43 K N 0.772 121.076 120.400 -0.160 0.000 2.097 43 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 43 K C 1.990 178.420 176.600 -0.285 0.000 1.049 43 K CA 1.284 57.440 56.287 -0.219 0.000 0.933 43 K CB -0.127 32.191 32.500 -0.304 0.000 0.717 43 K HN 0.436 nan 8.250 nan 0.000 0.442 44 R N 0.023 120.322 120.500 -0.334 0.000 2.362 44 R HA 0.117 4.457 4.340 -0.000 0.000 0.227 44 R C -0.287 176.017 176.300 0.007 0.000 0.905 44 R CA 0.114 56.034 56.100 -0.300 0.000 1.067 44 R CB 0.403 30.454 30.300 -0.415 0.000 1.078 44 R HN -0.192 nan 8.270 nan 0.000 0.516 45 T N 1.481 116.064 114.554 0.049 0.000 2.829 45 T HA 0.480 4.830 4.350 -0.000 0.000 0.282 45 T C -0.821 173.924 174.700 0.075 0.000 0.990 45 T CA -0.397 61.701 62.100 -0.003 0.000 1.028 45 T CB 2.170 70.984 68.868 -0.089 0.000 0.951 45 T HN -0.060 nan 8.240 nan 0.000 0.460 46 V N 1.868 121.779 119.914 -0.005 0.000 2.709 46 V HA 0.767 4.886 4.120 -0.000 0.000 0.308 46 V C -0.144 175.942 176.094 -0.014 0.000 1.062 46 V CA -1.245 61.102 62.300 0.079 0.000 0.901 46 V CB 1.919 33.785 31.823 0.071 0.000 1.003 46 V HN 1.062 nan 8.190 nan 0.000 0.425 47 A N 3.771 126.643 122.820 0.087 0.000 2.290 47 A HA 0.808 5.128 4.320 -0.000 0.000 0.310 47 A C -0.621 176.929 177.584 -0.057 0.000 1.202 47 A CA -0.436 51.615 52.037 0.024 0.000 0.837 47 A CB 0.986 20.072 19.000 0.143 0.000 1.139 47 A HN 0.749 nan 8.150 nan 0.000 0.509 48 V N 3.303 123.127 119.914 -0.149 0.000 2.409 48 V HA 0.263 4.383 4.120 -0.000 0.000 0.291 48 V C -0.086 175.901 176.094 -0.179 0.000 1.020 48 V CA -0.810 61.336 62.300 -0.257 0.000 0.848 48 V CB 1.571 33.036 31.823 -0.597 0.000 0.990 48 V HN 0.883 nan 8.190 nan 0.000 0.430 49 N N 4.464 123.088 118.700 -0.127 0.000 2.767 49 N HA 0.318 5.058 4.740 -0.000 0.000 0.238 49 N C 0.808 176.275 175.510 -0.070 0.000 1.083 49 N CA -0.152 52.854 53.050 -0.073 0.000 0.964 49 N CB 0.599 39.064 38.487 -0.037 0.000 1.252 49 N HN 0.671 nan 8.380 nan 0.000 0.512 50 L N 0.967 122.148 121.223 -0.070 0.000 2.083 50 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 50 L C 2.171 179.042 176.870 0.002 0.000 1.083 50 L CA 1.095 55.919 54.840 -0.026 0.000 0.752 50 L CB -0.162 41.904 42.059 0.013 0.000 0.899 50 L HN 0.580 nan 8.230 nan 0.000 0.433 51 E N 0.412 120.611 120.200 -0.001 0.000 2.077 51 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 51 E C 2.176 178.776 176.600 0.000 0.000 0.989 51 E CA 1.262 57.664 56.400 0.004 0.000 0.800 51 E CB -0.153 29.549 29.700 0.004 0.000 0.746 51 E HN 0.460 nan 8.360 nan 0.000 0.452 52 G N 1.289 110.086 108.800 -0.005 0.000 2.418 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G C 1.601 176.500 174.900 -0.001 0.000 1.158 52 G CA 0.951 46.049 45.100 -0.003 0.000 0.771 52 G HN 0.257 nan 8.290 nan 0.000 0.545 53 I N 0.473 121.041 120.570 -0.004 0.000 2.163 53 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 53 I C 2.661 178.781 176.117 0.005 0.000 1.085 53 I CA 1.676 62.979 61.300 0.005 0.000 1.347 53 I CB -0.257 37.751 38.000 0.014 0.000 1.044 53 I HN 0.300 nan 8.210 nan 0.000 0.408 54 E N 1.092 121.294 120.200 0.004 0.000 2.085 54 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 54 E C 1.917 178.506 176.600 -0.017 0.000 0.994 54 E CA 1.553 57.946 56.400 -0.012 0.000 0.801 54 E CB 0.057 29.753 29.700 -0.006 0.000 0.743 54 E HN 0.435 nan 8.360 nan 0.000 0.453 55 N N 0.272 118.967 118.700 -0.008 0.000 2.216 55 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 55 N C 1.615 177.121 175.510 -0.005 0.000 1.017 55 N CA 1.195 54.240 53.050 -0.007 0.000 0.861 55 N CB -0.434 38.052 38.487 -0.002 0.000 0.986 55 N HN 0.245 nan 8.380 nan 0.000 0.428 56 A N 1.313 124.133 122.820 -0.001 0.000 1.908 56 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 56 A C 2.365 179.949 177.584 -0.001 0.000 1.181 56 A CA 0.996 53.035 52.037 0.003 0.000 0.627 56 A CB -0.789 18.217 19.000 0.010 0.000 0.818 56 A HN 0.211 nan 8.150 nan 0.000 0.445 57 L N -0.898 120.321 121.223 -0.007 0.000 2.046 57 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 57 L C 2.559 179.415 176.870 -0.023 0.000 1.077 57 L CA 1.701 56.531 54.840 -0.016 0.000 0.747 57 L CB -0.374 41.667 42.059 -0.030 0.000 0.896 57 L HN 0.342 nan 8.230 nan 0.000 0.432 58 K N -0.658 119.725 120.400 -0.028 0.000 2.211 58 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 58 K C 1.873 178.463 176.600 -0.017 0.000 1.050 58 K CA 1.776 58.046 56.287 -0.029 0.000 0.945 58 K CB -0.103 32.379 32.500 -0.030 0.000 0.732 58 K HN 0.461 nan 8.250 nan 0.000 0.451 59 T N -3.245 111.303 114.554 -0.010 0.000 3.040 59 T HA 0.351 4.701 4.350 -0.000 0.000 0.250 59 T C 0.940 175.639 174.700 -0.001 0.000 1.058 59 T CA 0.270 62.367 62.100 -0.005 0.000 0.988 59 T CB 0.514 69.381 68.868 -0.002 0.000 0.993 59 T HN 0.132 nan 8.240 nan 0.000 0.519 60 A N 1.038 123.857 122.820 -0.001 0.000 2.860 60 A HA -0.196 4.124 4.320 -0.000 0.000 0.267 60 A C 0.359 177.948 177.584 0.008 0.000 1.421 60 A CA 1.102 53.142 52.037 0.004 0.000 0.831 60 A CB -2.573 16.430 19.000 0.005 0.000 1.041 60 A HN 0.661 nan 8.150 nan 0.000 0.623 61 K N 0.344 120.748 120.400 0.008 0.000 2.206 61 K HA 0.452 4.772 4.320 -0.000 0.000 0.268 61 K C 0.003 176.613 176.600 0.016 0.000 1.111 61 K CA 0.386 56.680 56.287 0.012 0.000 0.955 61 K CB 0.832 33.338 32.500 0.010 0.000 1.406 61 K HN 0.856 nan 8.250 nan 0.000 0.427 62 V N -1.894 118.032 119.914 0.020 0.000 2.962 62 V HA 0.860 4.980 4.120 -0.000 0.000 0.313 62 V C 0.645 176.757 176.094 0.030 0.000 1.099 62 V CA -0.362 61.953 62.300 0.026 0.000 0.971 62 V CB 1.542 33.381 31.823 0.027 0.000 1.028 62 V HN 0.758 nan 8.190 nan 0.000 0.430 63 G N 0.230 109.053 108.800 0.040 0.000 2.141 63 G HA2 0.411 4.371 3.960 -0.000 0.000 0.231 63 G HA3 0.411 4.371 3.960 -0.000 0.000 0.231 63 G C 1.251 176.175 174.900 0.041 0.000 0.984 63 G CA 0.282 45.408 45.100 0.044 0.000 0.660 63 G HN 3.074 nan 8.290 nan 0.000 0.525 64 G N -1.518 107.305 108.800 0.038 0.000 2.353 64 G HA2 0.446 4.406 3.960 -0.000 0.000 0.424 64 G HA3 0.446 4.406 3.960 -0.000 0.000 0.424 64 G C -2.911 172.005 174.900 0.027 0.000 1.320 64 G CA -0.075 45.046 45.100 0.034 0.000 0.995 64 G HN 0.666 nan 8.290 nan 0.000 0.580 65 P HA 0.393 nan 4.420 nan 0.000 0.261 65 P C 0.847 178.158 177.300 0.019 0.000 1.183 65 P CA 1.999 65.113 63.100 0.022 0.000 0.761 65 P CB 1.013 32.727 31.700 0.022 0.000 0.785 66 A N 1.527 124.358 122.820 0.018 0.000 3.153 66 A HA -0.248 4.072 4.320 -0.000 0.000 0.265 66 A C 0.726 178.318 177.584 0.014 0.000 1.212 66 A CA 1.005 53.051 52.037 0.015 0.000 1.018 66 A CB -2.470 16.538 19.000 0.013 0.000 1.130 66 A HN 0.569 nan 8.150 nan 0.000 0.873 67 C N 0.011 119.321 119.300 0.016 0.000 2.601 67 C HA 0.661 5.120 4.460 -0.000 0.000 0.409 67 C C 0.582 175.580 174.990 0.014 0.000 1.293 67 C CA 0.408 59.435 59.018 0.015 0.000 2.101 67 C CB 0.808 28.559 27.740 0.018 0.000 2.639 67 C HN 0.720 nan 8.230 nan 0.000 0.592 68 K N 2.197 122.605 120.400 0.012 0.000 2.557 68 K HA 0.554 4.874 4.320 -0.000 0.000 0.261 68 K C -1.861 174.745 176.600 0.010 0.000 0.932 68 K CA -0.481 55.813 56.287 0.010 0.000 0.829 68 K CB 1.029 33.534 32.500 0.008 0.000 1.358 68 K HN 0.709 nan 8.250 nan 0.000 0.430 69 I N 5.118 125.693 120.570 0.010 0.000 2.405 69 I HA 0.269 4.439 4.170 -0.000 0.000 0.280 69 I C 0.104 176.225 176.117 0.007 0.000 1.027 69 I CA -0.732 60.574 61.300 0.009 0.000 1.161 69 I CB 1.347 39.354 38.000 0.012 0.000 1.300 69 I HN 0.516 nan 8.210 nan 0.000 0.463 70 M N 4.528 124.131 119.600 0.005 0.000 2.248 70 M HA 0.151 4.631 4.480 -0.000 0.000 0.345 70 M C 1.378 177.680 176.300 0.003 0.000 1.243 70 M CA 1.085 56.387 55.300 0.003 0.000 1.090 70 M CB 0.309 32.910 32.600 0.002 0.000 1.683 70 M HN 0.957 nan 8.290 nan 0.000 0.450 71 G N 1.818 110.619 108.800 0.002 0.000 2.195 71 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 71 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 71 G C 0.843 175.745 174.900 0.004 0.000 0.984 71 G CA -0.303 44.798 45.100 0.001 0.000 0.633 71 G HN 0.634 nan 8.290 nan 0.000 0.525 72 R N 0.661 121.164 120.500 0.006 0.000 2.362 72 R HA 0.226 4.566 4.340 -0.000 0.000 0.227 72 R C 0.406 176.710 176.300 0.005 0.000 0.905 72 R CA 0.127 56.233 56.100 0.010 0.000 1.067 72 R CB 0.165 30.474 30.300 0.014 0.000 1.078 72 R HN 0.563 nan 8.270 nan 0.000 0.516 73 E N 0.963 121.163 120.200 -0.000 0.000 2.442 73 E HA 0.094 4.444 4.350 -0.000 0.000 0.262 73 E C -0.401 176.191 176.600 -0.013 0.000 1.004 73 E CA 0.634 57.029 56.400 -0.007 0.000 0.928 73 E CB 0.492 30.186 29.700 -0.009 0.000 0.937 73 E HN 0.015 nan 8.360 nan 0.000 0.446 74 L N 2.403 123.611 121.223 -0.025 0.000 2.439 74 L HA 0.301 4.640 4.340 -0.000 0.000 0.270 74 L C -0.911 175.915 176.870 -0.073 0.000 0.972 74 L CA -0.863 53.951 54.840 -0.043 0.000 0.836 74 L CB 1.919 43.953 42.059 -0.041 0.000 1.255 74 L HN 0.421 nan 8.230 nan 0.000 0.404 75 D N 4.777 125.124 120.400 -0.088 0.000 2.467 75 D HA 0.463 5.103 4.640 -0.000 0.000 0.220 75 D C -0.995 175.187 176.300 -0.197 0.000 1.103 75 D CA 0.013 53.948 54.000 -0.109 0.000 0.886 75 D CB 0.578 41.336 40.800 -0.070 0.000 1.025 75 D HN 0.283 nan 8.370 nan 0.000 0.514 76 L N 2.398 123.446 121.223 -0.291 0.000 2.341 76 L HA 0.330 4.669 4.340 -0.000 0.000 0.278 76 L C 0.277 176.872 176.870 -0.459 0.000 1.005 76 L CA -1.020 53.451 54.840 -0.614 0.000 0.818 76 L CB 1.981 43.525 42.059 -0.858 0.000 1.259 76 L HN 0.124 nan 8.230 nan 0.000 0.418 77 D N 2.705 122.867 120.400 -0.396 0.000 2.688 77 D HA 0.166 4.806 4.640 -0.000 0.000 0.228 77 D C 1.022 177.438 176.300 0.194 0.000 1.116 77 D CA 0.226 54.217 54.000 -0.015 0.000 1.023 77 D CB 0.188 41.055 40.800 0.112 0.000 1.100 77 D HN 0.411 nan 8.370 nan 0.000 0.487 78 I N 0.238 120.873 120.570 0.107 0.000 2.163 78 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 78 I C 2.226 178.451 176.117 0.181 0.000 1.081 78 I CA 0.502 61.949 61.300 0.244 0.000 1.353 78 I CB 0.045 38.133 38.000 0.146 0.000 1.054 78 I HN 0.146 nan 8.210 nan 0.000 0.407 79 V N 1.037 121.014 119.914 0.106 0.000 2.343 79 V HA -0.229 3.890 4.120 -0.000 0.000 0.247 79 V C 2.522 178.667 176.094 0.084 0.000 1.051 79 V CA 2.160 64.508 62.300 0.081 0.000 1.036 79 V CB -1.451 30.402 31.823 0.049 0.000 0.654 79 V HN 0.601 nan 8.190 nan 0.000 0.451 80 G N -0.166 108.689 108.800 0.092 0.000 2.471 80 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 80 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 80 G C 1.074 176.028 174.900 0.089 0.000 1.125 80 G CA 0.594 45.744 45.100 0.083 0.000 0.775 80 G HN 0.553 nan 8.290 nan 0.000 0.548 81 N N 0.282 119.057 118.700 0.124 0.000 2.338 81 N HA 0.252 4.992 4.740 -0.000 0.000 0.251 81 N C 1.832 177.380 175.510 0.064 0.000 1.199 81 N CA 0.433 53.531 53.050 0.080 0.000 0.879 81 N CB 0.982 39.503 38.487 0.057 0.000 1.159 81 N HN 0.233 nan 8.380 nan 0.000 0.514 82 A N 1.041 123.910 122.820 0.082 0.000 1.933 82 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 82 A C 2.143 179.765 177.584 0.064 0.000 1.175 82 A CA 1.468 53.560 52.037 0.092 0.000 0.628 82 A CB -0.255 18.798 19.000 0.088 0.000 0.814 82 A HN 0.318 nan 8.150 nan 0.000 0.444 83 E N -0.254 119.967 120.200 0.035 0.000 2.077 83 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 83 E C 2.179 178.774 176.600 -0.009 0.000 0.989 83 E CA 1.527 57.936 56.400 0.016 0.000 0.800 83 E CB -0.261 29.443 29.700 0.007 0.000 0.746 83 E HN 0.518 nan 8.360 nan 0.000 0.452 84 S N -0.680 115.004 115.700 -0.027 0.000 2.368 84 S HA -0.084 4.385 4.470 -0.000 0.000 0.224 84 S C 1.930 176.480 174.600 -0.083 0.000 1.029 84 S CA 1.173 59.335 58.200 -0.063 0.000 0.988 84 S CB -0.312 62.834 63.200 -0.090 0.000 0.838 84 S HN 0.364 nan 8.310 nan 0.000 0.462 85 I N 1.621 122.154 120.570 -0.062 0.000 2.179 85 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 85 I C 2.820 178.851 176.117 -0.144 0.000 1.088 85 I CA 1.184 62.438 61.300 -0.076 0.000 1.357 85 I CB -0.523 37.500 38.000 0.039 0.000 1.051 85 I HN 0.380 nan 8.210 nan 0.000 0.409 86 A N 0.680 123.479 122.820 -0.035 0.000 1.902 86 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 86 A C 2.536 180.045 177.584 -0.125 0.000 1.181 86 A CA 1.843 53.853 52.037 -0.045 0.000 0.623 86 A CB -0.862 18.210 19.000 0.121 0.000 0.818 86 A HN 0.433 nan 8.150 nan 0.000 0.443 87 A N -0.150 122.619 122.820 -0.085 0.000 1.902 87 A HA 0.157 4.476 4.320 -0.000 0.000 0.217 87 A C 2.495 180.006 177.584 -0.122 0.000 1.181 87 A CA 2.087 54.073 52.037 -0.085 0.000 0.623 87 A CB -0.978 17.985 19.000 -0.062 0.000 0.818 87 A HN 1.048 nan 8.150 nan 0.000 0.443 88 A N -0.151 122.579 122.820 -0.150 0.000 1.902 88 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 88 A C 2.504 179.957 177.584 -0.218 0.000 1.181 88 A CA 2.046 53.986 52.037 -0.162 0.000 0.623 88 A CB -0.997 17.908 19.000 -0.158 0.000 0.818 88 A HN 1.035 nan 8.150 nan 0.000 0.443 89 A N -0.148 122.457 122.820 -0.359 0.000 1.877 89 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 89 A C 2.138 179.554 177.584 -0.279 0.000 1.186 89 A CA 2.034 53.778 52.037 -0.489 0.000 0.620 89 A CB -0.497 17.771 19.000 -1.219 0.000 0.822 89 A HN 0.550 nan 8.150 nan 0.000 0.443 90 K N -0.124 120.153 120.400 -0.205 0.000 2.103 90 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 90 K C 1.848 178.399 176.600 -0.081 0.000 1.048 90 K CA 1.744 57.972 56.287 -0.099 0.000 0.930 90 K CB -0.194 32.267 32.500 -0.064 0.000 0.716 90 K HN 0.638 nan 8.250 nan 0.000 0.444 91 E N 0.050 120.195 120.200 -0.092 0.000 2.118 91 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 91 E C 2.011 178.571 176.600 -0.066 0.000 0.992 91 E CA 1.620 57.977 56.400 -0.071 0.000 0.804 91 E CB -0.045 29.611 29.700 -0.072 0.000 0.741 91 E HN 0.404 nan 8.360 nan 0.000 0.458 92 M N -0.101 119.449 119.600 -0.084 0.000 2.236 92 M HA -0.049 4.431 4.480 -0.000 0.000 0.266 92 M C 2.209 178.478 176.300 -0.052 0.000 1.070 92 M CA 1.032 56.290 55.300 -0.069 0.000 1.137 92 M CB -0.041 32.509 32.600 -0.083 0.000 1.378 92 M HN 0.097 nan 8.290 nan 0.000 0.426 93 I N 0.340 120.880 120.570 -0.050 0.000 2.202 93 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 93 I C 1.584 177.694 176.117 -0.011 0.000 1.091 93 I CA 0.659 61.948 61.300 -0.018 0.000 1.368 93 I CB -0.487 37.517 38.000 0.007 0.000 1.058 93 I HN 0.391 nan 8.210 nan 0.000 0.410 94 Q N 0.840 120.630 119.800 -0.017 0.000 2.454 94 Q HA 0.073 4.413 4.340 -0.000 0.000 0.247 94 Q C 0.686 176.677 176.000 -0.015 0.000 1.028 94 Q CA -0.133 55.664 55.803 -0.009 0.000 0.910 94 Q CB 1.372 30.102 28.738 -0.014 0.000 1.276 94 Q HN 0.041 nan 8.270 nan 0.000 0.489 95 V N 1.002 120.910 119.914 -0.009 0.000 2.436 95 V HA 0.014 4.134 4.120 -0.000 0.000 0.240 95 V C 1.062 177.148 176.094 -0.013 0.000 1.040 95 V CA 1.672 63.964 62.300 -0.014 0.000 1.052 95 V CB 0.270 32.087 31.823 -0.010 0.000 0.707 95 V HN 1.063 nan 8.190 nan 0.000 0.469 96 T N -3.291 111.258 114.554 -0.009 0.000 2.907 96 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 96 T C 0.499 175.193 174.700 -0.011 0.000 1.066 96 T CA -0.573 61.520 62.100 -0.011 0.000 1.012 96 T CB 2.246 71.109 68.868 -0.008 0.000 1.184 96 T HN 0.210 nan 8.240 nan 0.000 0.522 97 E N -0.050 120.142 120.200 -0.014 0.000 2.204 97 E HA -0.123 4.226 4.350 -0.000 0.000 0.195 97 E C 0.715 177.307 176.600 -0.012 0.000 0.990 97 E CA 0.785 57.177 56.400 -0.015 0.000 0.821 97 E CB 0.072 29.763 29.700 -0.016 0.000 0.750 97 E HN 0.587 nan 8.360 nan 0.000 0.477 98 D N 1.369 121.763 120.400 -0.010 0.000 2.358 98 D HA -0.028 4.611 4.640 -0.000 0.000 0.224 98 D C -0.147 176.149 176.300 -0.006 0.000 1.123 98 D CA 0.011 54.006 54.000 -0.009 0.000 0.833 98 D CB 0.172 40.967 40.800 -0.009 0.000 0.946 98 D HN 0.193 nan 8.370 nan 0.000 0.505 99 D N -0.525 119.873 120.400 -0.003 0.000 2.507 99 D HA -0.040 4.600 4.640 -0.000 0.000 0.280 99 D C 0.815 177.116 176.300 0.001 0.000 1.219 99 D CA -0.370 53.631 54.000 0.002 0.000 1.085 99 D CB 0.233 41.038 40.800 0.009 0.000 1.134 99 D HN -0.164 nan 8.370 nan 0.000 0.583 100 D N -1.869 118.537 120.400 0.009 0.000 2.370 100 D HA 0.023 4.663 4.640 -0.000 0.000 0.230 100 D C -0.242 176.063 176.300 0.008 0.000 1.143 100 D CA -0.342 53.659 54.000 0.002 0.000 0.834 100 D CB -1.055 39.746 40.800 0.001 0.000 0.944 100 D HN 0.185 nan 8.370 nan 0.000 0.504 101 T N 1.540 116.103 114.554 0.015 0.000 2.928 101 T HA 0.122 4.472 4.350 -0.000 0.000 0.305 101 T C 0.059 174.760 174.700 0.001 0.000 1.035 101 T CA -0.010 62.101 62.100 0.019 0.000 1.145 101 T CB 0.381 69.259 68.868 0.016 0.000 0.963 101 T HN 0.134 nan 8.240 nan 0.000 0.545 102 N N 1.948 120.648 118.700 -0.000 0.000 2.295 102 N HA 0.505 5.245 4.740 -0.000 0.000 0.293 102 N C -1.402 174.110 175.510 0.004 0.000 1.040 102 N CA -0.474 52.567 53.050 -0.015 0.000 0.840 102 N CB 2.300 40.760 38.487 -0.046 0.000 1.468 102 N HN 0.273 nan 8.380 nan 0.000 0.478 103 V N 1.418 121.340 119.914 0.012 0.000 2.447 103 V HA 0.344 4.464 4.120 -0.000 0.000 0.292 103 V C -0.336 175.776 176.094 0.030 0.000 1.021 103 V CA -0.674 61.654 62.300 0.046 0.000 0.850 103 V CB 1.901 33.771 31.823 0.078 0.000 1.005 103 V HN 0.618 nan 8.190 nan 0.000 0.426 104 E N 4.891 125.102 120.200 0.019 0.000 2.218 104 E HA 0.574 4.924 4.350 -0.000 0.000 0.263 104 E C -1.169 175.438 176.600 0.012 0.000 0.879 104 E CA -0.707 55.695 56.400 0.003 0.000 0.762 104 E CB 1.612 31.297 29.700 -0.025 0.000 1.166 104 E HN 0.628 nan 8.360 nan 0.000 0.415 105 L N 4.922 126.158 121.223 0.022 0.000 2.426 105 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 105 L C -0.150 176.724 176.870 0.007 0.000 1.169 105 L CA -0.074 54.780 54.840 0.022 0.000 0.836 105 L CB 0.315 42.393 42.059 0.033 0.000 1.112 105 L HN 0.483 nan 8.230 nan 0.000 0.465 106 L N 1.216 122.441 121.223 0.003 0.000 2.350 106 L HA 0.563 4.902 4.340 -0.000 0.000 0.260 106 L C 0.785 177.658 176.870 0.005 0.000 1.015 106 L CA -0.740 54.100 54.840 -0.000 0.000 0.821 106 L CB 1.834 43.889 42.059 -0.006 0.000 1.370 106 L HN 0.775 nan 8.230 nan 0.000 0.416 107 G N 0.576 109.379 108.800 0.006 0.000 2.305 107 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.287 107 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.287 107 G C 0.881 175.788 174.900 0.011 0.000 1.036 107 G CA 0.734 45.839 45.100 0.008 0.000 0.887 107 G HN 1.547 nan 8.290 nan 0.000 0.505 108 G N -1.533 107.274 108.800 0.012 0.000 2.203 108 G HA2 0.253 4.213 3.960 -0.000 0.000 0.263 108 G HA3 0.253 4.213 3.960 -0.000 0.000 0.263 108 G C 1.856 176.769 174.900 0.021 0.000 1.012 108 G CA 0.926 46.035 45.100 0.015 0.000 0.749 108 G HN 2.703 nan 8.290 nan 0.000 0.512 109 G N -1.265 107.549 108.800 0.022 0.000 2.179 109 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 109 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 109 G C 1.056 175.974 174.900 0.029 0.000 0.990 109 G CA 1.095 46.215 45.100 0.033 0.000 0.646 109 G HN 0.857 nan 8.290 nan 0.000 0.517 110 K N -0.583 119.828 120.400 0.018 0.000 2.217 110 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 110 K C 1.329 177.927 176.600 -0.004 0.000 1.051 110 K CA 0.753 57.046 56.287 0.010 0.000 0.952 110 K CB 0.058 32.563 32.500 0.008 0.000 0.736 110 K HN 0.265 nan 8.250 nan 0.000 0.453 111 R N -0.848 119.646 120.500 -0.009 0.000 2.854 111 R HA 0.533 4.873 4.340 -0.000 0.000 0.271 111 R C -1.634 174.645 176.300 -0.034 0.000 0.994 111 R CA -0.523 55.558 56.100 -0.031 0.000 0.945 111 R CB 2.101 32.389 30.300 -0.020 0.000 1.194 111 R HN 0.058 nan 8.270 nan 0.000 0.476 112 A N 1.869 124.645 122.820 -0.073 0.000 2.422 112 A HA 0.548 4.868 4.320 -0.000 0.000 0.302 112 A C -1.474 176.065 177.584 -0.076 0.000 1.041 112 A CA -0.717 51.288 52.037 -0.054 0.000 0.708 112 A CB 1.157 20.133 19.000 -0.041 0.000 1.257 112 A HN 0.686 nan 8.150 nan 0.000 0.414 113 L N 3.222 124.410 121.223 -0.059 0.000 2.290 113 L HA 0.687 5.026 4.340 -0.000 0.000 0.284 113 L C -1.245 175.592 176.870 -0.055 0.000 1.078 113 L CA -0.331 54.451 54.840 -0.096 0.000 0.815 113 L CB 0.878 42.869 42.059 -0.114 0.000 1.162 113 L HN 0.439 nan 8.230 nan 0.000 0.435 114 V N 5.115 124.991 119.914 -0.063 0.000 2.531 114 V HA 0.402 4.522 4.120 -0.000 0.000 0.301 114 V C -0.613 175.470 176.094 -0.019 0.000 1.034 114 V CA -0.553 61.752 62.300 0.008 0.000 0.865 114 V CB 1.754 33.627 31.823 0.084 0.000 0.995 114 V HN 0.757 nan 8.190 nan 0.000 0.424 115 Q N 3.305 123.104 119.800 -0.002 0.000 2.339 115 Q HA 0.522 4.862 4.340 -0.000 0.000 0.268 115 Q C -0.904 175.138 176.000 0.071 0.000 1.027 115 Q CA -0.606 55.202 55.803 0.007 0.000 0.759 115 Q CB 2.569 31.282 28.738 -0.043 0.000 1.244 115 Q HN 0.593 nan 8.270 nan 0.000 0.464 116 V N 4.721 124.724 119.914 0.148 0.000 2.715 116 V HA 0.153 4.272 4.120 -0.000 0.000 0.299 116 V C -1.775 174.483 176.094 0.273 0.000 1.054 116 V CA -1.235 61.200 62.300 0.225 0.000 1.077 116 V CB 0.448 32.483 31.823 0.353 0.000 0.972 116 V HN 0.634 nan 8.190 nan 0.000 0.484 117 P HA 0.112 nan 4.420 nan 0.000 0.268 117 P C 0.607 178.074 177.300 0.278 0.000 1.205 117 P CA 0.064 63.259 63.100 0.159 0.000 0.771 117 P CB 0.788 32.536 31.700 0.080 0.000 0.858 118 S N 2.545 118.377 115.700 0.220 0.000 2.383 118 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 118 S C 2.033 176.776 174.600 0.239 0.000 1.030 118 S CA 1.732 60.091 58.200 0.265 0.000 1.002 118 S CB -0.815 62.458 63.200 0.121 0.000 0.829 118 S HN 0.669 nan 8.310 nan 0.000 0.467 119 A N 1.762 124.657 122.820 0.124 0.000 1.978 119 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 119 A C 2.130 179.721 177.584 0.012 0.000 1.170 119 A CA 1.321 53.395 52.037 0.061 0.000 0.636 119 A CB -0.446 18.571 19.000 0.029 0.000 0.810 119 A HN 0.446 nan 8.150 nan 0.000 0.448 120 R N -1.673 118.800 120.500 -0.046 0.000 2.096 120 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 120 R C 1.559 177.629 176.300 -0.382 0.000 1.127 120 R CA 1.599 57.544 56.100 -0.259 0.000 0.968 120 R CB -0.399 29.659 30.300 -0.403 0.000 0.861 120 R HN 0.613 nan 8.270 nan 0.000 0.440 121 F N 0.674 120.642 119.950 0.030 0.000 2.456 121 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 121 F C 1.682 177.502 175.800 0.032 0.000 1.104 121 F CA 0.605 58.628 58.000 0.039 0.000 1.435 121 F CB -0.027 39.006 39.000 0.055 0.000 1.078 121 F HN -0.100 nan 8.300 nan 0.000 0.546 122 D N -0.532 119.953 120.400 0.143 0.000 2.312 122 D HA -0.067 4.573 4.640 -0.000 0.000 0.211 122 D C 1.667 177.994 176.300 0.045 0.000 0.964 122 D CA 0.853 54.907 54.000 0.090 0.000 0.877 122 D CB 0.206 41.046 40.800 0.067 0.000 0.924 122 D HN 0.183 nan 8.370 nan 0.000 0.515 123 V N -0.262 119.658 119.914 0.010 0.000 3.070 123 V HA 0.494 4.614 4.120 -0.000 0.000 0.345 123 V C -0.362 175.716 176.094 -0.026 0.000 1.403 123 V CA -0.175 62.120 62.300 -0.009 0.000 1.155 123 V CB 0.121 31.932 31.823 -0.021 0.000 1.140 123 V HN 0.051 nan 8.190 nan 0.000 0.505 124 A N -0.330 122.480 122.820 -0.016 0.000 2.337 124 A HA 0.861 5.181 4.320 -0.000 0.000 0.331 124 A C 1.131 178.735 177.584 0.032 0.000 1.137 124 A CA 0.209 52.233 52.037 -0.021 0.000 0.807 124 A CB 1.833 20.789 19.000 -0.073 0.000 1.250 124 A HN 0.671 nan 8.150 nan 0.000 0.468 125 A N 0.894 123.724 122.820 0.017 0.000 1.929 125 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 125 A C 1.031 178.652 177.584 0.062 0.000 1.176 125 A CA 2.103 54.159 52.037 0.033 0.000 0.628 125 A CB -0.336 18.670 19.000 0.009 0.000 0.816 125 A HN 0.987 nan 8.150 nan 0.000 0.444 126 E N -3.119 117.113 120.200 0.054 0.000 3.176 126 E HA 0.453 4.803 4.350 -0.000 0.000 0.127 126 E C 0.261 176.978 176.600 0.194 0.000 0.963 126 E CA 0.015 56.461 56.400 0.077 0.000 0.818 126 E CB -0.165 29.471 29.700 -0.106 0.000 2.051 126 E HN 0.352 nan 8.360 nan 0.000 0.408 127 Y N -2.033 118.386 120.300 0.199 0.000 2.563 127 Y HA 0.575 5.125 4.550 -0.000 0.000 0.250 127 Y C 1.229 177.312 175.900 0.305 0.000 1.126 127 Y CA -0.241 58.045 58.100 0.310 0.000 1.231 127 Y CB 0.278 38.829 38.460 0.152 0.000 1.288 127 Y HN 0.199 nan 8.280 nan 0.000 0.537 128 S N 0.995 116.625 115.700 -0.117 0.000 2.507 128 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 128 S C 2.182 176.826 174.600 0.072 0.000 0.988 128 S CA 0.881 59.079 58.200 -0.003 0.000 0.944 128 S CB -0.275 62.852 63.200 -0.122 0.000 0.762 128 S HN 0.677 nan 8.310 nan 0.000 0.526 129 A N 1.715 124.561 122.820 0.045 0.000 1.978 129 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 129 A C 2.306 179.940 177.584 0.084 0.000 1.170 129 A CA 1.626 53.629 52.037 -0.056 0.000 0.636 129 A CB -0.932 17.848 19.000 -0.367 0.000 0.810 129 A HN 0.529 nan 8.150 nan 0.000 0.448 130 A N 0.483 123.509 122.820 0.344 0.000 1.835 130 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 130 A C 0.466 178.157 177.584 0.178 0.000 1.199 130 A CA 1.749 54.005 52.037 0.365 0.000 0.615 130 A CB -1.563 17.693 19.000 0.426 0.000 0.838 130 A HN 0.499 nan 8.150 nan 0.000 0.444 131 P HA -0.096 nan 4.420 nan 0.000 0.217 131 P C 1.569 178.822 177.300 -0.079 0.000 1.151 131 P CA 0.967 64.070 63.100 0.006 0.000 0.828 131 P CB -0.168 31.526 31.700 -0.009 0.000 0.788 132 L N -0.940 120.247 121.223 -0.061 0.000 2.109 132 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 132 L C 2.701 179.551 176.870 -0.034 0.000 1.086 132 L CA 0.972 55.759 54.840 -0.088 0.000 0.760 132 L CB -0.909 41.116 42.059 -0.057 0.000 0.910 132 L HN -0.188 nan 8.230 nan 0.000 0.437 133 V N -0.566 119.343 119.914 -0.007 0.000 2.358 133 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 133 V C 2.551 178.673 176.094 0.047 0.000 1.047 133 V CA 2.261 64.564 62.300 0.005 0.000 1.035 133 V CB -0.687 31.129 31.823 -0.011 0.000 0.658 133 V HN 0.459 nan 8.190 nan 0.000 0.452 134 T N 0.480 115.082 114.554 0.081 0.000 2.708 134 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 134 T C 2.070 176.889 174.700 0.200 0.000 1.037 134 T CA 1.695 63.897 62.100 0.169 0.000 1.146 134 T CB -0.423 68.529 68.868 0.140 0.000 0.865 134 T HN 0.567 nan 8.240 nan 0.000 0.435 135 A N 0.778 123.636 122.820 0.063 0.000 1.877 135 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 135 A C 2.536 180.168 177.584 0.080 0.000 1.186 135 A CA 2.229 54.289 52.037 0.039 0.000 0.620 135 A CB -1.286 17.660 19.000 -0.090 0.000 0.822 135 A HN 0.459 nan 8.150 nan 0.000 0.443 136 T N -0.787 113.791 114.554 0.041 0.000 2.904 136 T HA 0.094 4.444 4.350 -0.000 0.000 0.267 136 T C 1.936 176.654 174.700 0.030 0.000 1.059 136 T CA 1.629 63.749 62.100 0.033 0.000 1.137 136 T CB -0.428 68.447 68.868 0.012 0.000 0.879 136 T HN 0.513 nan 8.240 nan 0.000 0.467 137 A N 0.140 122.978 122.820 0.029 0.000 1.902 137 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 137 A C 1.950 179.467 177.584 -0.111 0.000 1.181 137 A CA 1.314 53.317 52.037 -0.056 0.000 0.623 137 A CB -1.009 17.944 19.000 -0.079 0.000 0.818 137 A HN 0.573 nan 8.150 nan 0.000 0.443 138 F N -0.346 119.600 119.950 -0.007 0.000 2.186 138 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 138 F C 2.442 178.250 175.800 0.014 0.000 1.090 138 F CA 1.391 59.393 58.000 0.004 0.000 1.307 138 F CB -0.342 38.660 39.000 0.004 0.000 1.019 138 F HN 0.023 nan 8.300 nan 0.000 0.489 139 V N -0.133 119.877 119.914 0.160 0.000 2.255 139 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 139 V C 2.229 178.359 176.094 0.060 0.000 1.051 139 V CA 2.066 64.426 62.300 0.100 0.000 1.018 139 V CB -0.742 31.123 31.823 0.070 0.000 0.641 139 V HN 0.360 nan 8.190 nan 0.000 0.445 140 Q N -0.471 119.342 119.800 0.021 0.000 2.124 140 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 140 Q C 2.398 178.381 176.000 -0.030 0.000 0.977 140 Q CA 1.661 57.459 55.803 -0.008 0.000 0.850 140 Q CB -0.391 28.329 28.738 -0.029 0.000 0.901 140 Q HN 0.685 nan 8.270 nan 0.000 0.429 141 A N 0.890 123.670 122.820 -0.066 0.000 1.902 141 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 141 A C 2.028 179.590 177.584 -0.037 0.000 1.181 141 A CA 1.065 53.040 52.037 -0.104 0.000 0.623 141 A CB -0.558 18.307 19.000 -0.226 0.000 0.818 141 A HN 0.282 nan 8.150 nan 0.000 0.443 142 I N -0.367 120.240 120.570 0.061 0.000 2.179 142 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 142 I C 2.301 178.531 176.117 0.189 0.000 1.088 142 I CA 1.385 62.795 61.300 0.182 0.000 1.357 142 I CB -0.353 37.791 38.000 0.240 0.000 1.051 142 I HN 0.290 nan 8.210 nan 0.000 0.409 143 I N 1.001 121.640 120.570 0.116 0.000 2.151 143 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 143 I C 2.112 178.262 176.117 0.054 0.000 1.080 143 I CA 1.471 62.828 61.300 0.095 0.000 1.339 143 I CB -0.542 37.487 38.000 0.049 0.000 1.039 143 I HN 0.325 nan 8.210 nan 0.000 0.409 144 N N 0.322 119.019 118.700 -0.005 0.000 2.270 144 N HA -0.187 4.553 4.740 -0.000 0.000 0.181 144 N C 1.771 177.216 175.510 -0.108 0.000 1.016 144 N CA 0.934 53.955 53.050 -0.048 0.000 0.870 144 N CB -0.285 38.163 38.487 -0.064 0.000 0.979 144 N HN 0.346 nan 8.380 nan 0.000 0.431 145 E N 0.083 120.163 120.200 -0.200 0.000 2.077 145 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 145 E C 0.612 176.878 176.600 -0.557 0.000 0.989 145 E CA 1.224 57.337 56.400 -0.478 0.000 0.800 145 E CB -0.138 29.096 29.700 -0.776 0.000 0.746 145 E HN 0.397 nan 8.360 nan 0.000 0.452 146 F N -0.272 119.679 119.950 0.003 0.000 2.678 146 F HA 0.238 4.764 4.527 -0.001 0.000 0.305 146 F C 0.279 176.083 175.800 0.006 0.000 1.090 146 F CA 0.007 58.012 58.000 0.007 0.000 1.272 146 F CB 0.430 39.437 39.000 0.013 0.000 1.060 146 F HN -0.146 nan 8.300 nan 0.000 0.576 147 D N 1.593 122.055 120.400 0.102 0.000 2.697 147 D HA -0.177 4.462 4.640 -0.000 0.000 0.238 147 D C -0.335 176.020 176.300 0.093 0.000 1.152 147 D CA 0.151 54.193 54.000 0.070 0.000 0.666 147 D CB -0.933 39.896 40.800 0.048 0.000 1.037 147 D HN -0.019 nan 8.370 nan 0.000 0.423 148 V N 1.115 121.097 119.914 0.113 0.000 2.673 148 V HA 0.127 4.247 4.120 -0.000 0.000 0.303 148 V C 1.439 177.563 176.094 0.049 0.000 1.046 148 V CA 0.302 62.657 62.300 0.091 0.000 1.126 148 V CB 1.132 33.013 31.823 0.096 0.000 0.934 148 V HN 0.537 nan 8.190 nan 0.000 0.487 149 S N 5.217 120.949 115.700 0.054 0.000 2.600 149 S HA 0.155 4.625 4.470 -0.000 0.000 0.265 149 S C 1.213 175.772 174.600 -0.069 0.000 1.325 149 S CA 0.071 58.284 58.200 0.021 0.000 1.002 149 S CB 0.552 63.834 63.200 0.136 0.000 0.921 149 S HN 0.792 nan 8.310 nan 0.000 0.554 150 M N 1.150 120.608 119.600 -0.237 0.000 2.144 150 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 150 M C 1.173 177.268 176.300 -0.341 0.000 1.067 150 M CA 1.806 56.892 55.300 -0.356 0.000 1.095 150 M CB -0.433 31.827 32.600 -0.566 0.000 1.365 150 M HN 0.890 nan 8.290 nan 0.000 0.406 151 Y N -0.274 120.034 120.300 0.013 0.000 2.373 151 Y HA -0.144 4.406 4.550 0.000 0.000 0.293 151 Y C 1.707 177.614 175.900 0.012 0.000 1.129 151 Y CA 0.701 58.808 58.100 0.011 0.000 1.226 151 Y CB -0.146 38.319 38.460 0.009 0.000 1.000 151 Y HN 0.310 nan 8.280 nan 0.000 0.549 152 D N -1.102 119.370 120.400 0.119 0.000 2.417 152 D HA 0.150 4.790 4.640 -0.000 0.000 0.207 152 D C 2.012 178.340 176.300 0.046 0.000 1.075 152 D CA 0.633 54.682 54.000 0.081 0.000 0.851 152 D CB -0.042 40.805 40.800 0.079 0.000 0.976 152 D HN 0.232 nan 8.370 nan 0.000 0.505 153 A N 1.762 124.598 122.820 0.026 0.000 1.972 153 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 153 A C 1.861 179.461 177.584 0.026 0.000 1.169 153 A CA 1.739 53.789 52.037 0.022 0.000 0.635 153 A CB -0.942 18.060 19.000 0.003 0.000 0.810 153 A HN 0.416 nan 8.150 nan 0.000 0.446 154 N N -0.746 117.968 118.700 0.024 0.000 2.272 154 N HA -0.195 4.545 4.740 -0.000 0.000 0.185 154 N C 1.431 176.960 175.510 0.032 0.000 1.014 154 N CA 1.829 54.895 53.050 0.027 0.000 0.870 154 N CB -0.380 38.122 38.487 0.026 0.000 0.975 154 N HN 0.318 nan 8.380 nan 0.000 0.433 155 M N 0.318 119.938 119.600 0.033 0.000 2.175 155 M HA 0.013 4.492 4.480 -0.000 0.000 0.264 155 M C 1.891 178.210 176.300 0.032 0.000 1.063 155 M CA 0.677 55.995 55.300 0.030 0.000 1.119 155 M CB -0.716 31.899 32.600 0.025 0.000 1.377 155 M HN 0.136 nan 8.290 nan 0.000 0.415 156 V N 0.584 120.520 119.914 0.036 0.000 2.343 156 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 156 V C 2.499 178.622 176.094 0.048 0.000 1.051 156 V CA 1.875 64.202 62.300 0.045 0.000 1.036 156 V CB -0.926 30.933 31.823 0.060 0.000 0.654 156 V HN 0.353 nan 8.190 nan 0.000 0.451 157 K N 1.579 122.006 120.400 0.046 0.000 2.032 157 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 157 K C 2.049 178.680 176.600 0.050 0.000 1.048 157 K CA 2.065 58.381 56.287 0.048 0.000 0.927 157 K CB -0.919 31.609 32.500 0.046 0.000 0.712 157 K HN 0.369 nan 8.250 nan 0.000 0.441 158 A N 0.433 123.281 122.820 0.047 0.000 1.933 158 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 158 A C 2.365 179.976 177.584 0.045 0.000 1.175 158 A CA 2.031 54.097 52.037 0.050 0.000 0.628 158 A CB -1.001 18.023 19.000 0.041 0.000 0.814 158 A HN 0.456 nan 8.150 nan 0.000 0.444 159 A N -0.764 122.078 122.820 0.036 0.000 1.969 159 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 159 A C 2.168 179.767 177.584 0.026 0.000 1.169 159 A CA 1.701 53.755 52.037 0.029 0.000 0.635 159 A CB -0.570 18.444 19.000 0.024 0.000 0.810 159 A HN 0.350 nan 8.150 nan 0.000 0.445 160 V N -1.428 118.503 119.914 0.028 0.000 2.379 160 V HA -0.041 4.079 4.120 -0.000 0.000 0.243 160 V C 2.054 178.143 176.094 -0.008 0.000 1.035 160 V CA 1.726 64.031 62.300 0.009 0.000 1.035 160 V CB -0.247 31.590 31.823 0.024 0.000 0.673 160 V HN 0.481 nan 8.190 nan 0.000 0.457 161 L N -0.689 120.541 121.223 0.011 0.000 2.766 161 L HA 0.586 4.925 4.340 -0.000 0.000 0.242 161 L C 0.960 177.897 176.870 0.113 0.000 1.136 161 L CA 1.154 55.994 54.840 -0.000 0.000 0.933 161 L CB 0.060 42.097 42.059 -0.036 0.000 1.241 161 L HN 0.454 nan 8.230 nan 0.000 0.522 162 G N 0.393 109.254 108.800 0.101 0.000 2.525 162 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.248 162 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.248 162 G C 0.764 175.743 174.900 0.132 0.000 1.238 162 G CA 0.253 45.423 45.100 0.117 0.000 0.926 162 G HN 0.237 nan 8.290 nan 0.000 0.574 163 R N -0.464 120.117 120.500 0.136 0.000 2.310 163 R HA 0.157 4.497 4.340 -0.000 0.000 0.202 163 R C 0.755 177.125 176.300 0.118 0.000 0.933 163 R CA 0.019 56.179 56.100 0.100 0.000 1.054 163 R CB -0.304 30.037 30.300 0.069 0.000 0.985 163 R HN 0.495 nan 8.270 nan 0.000 0.489 164 Y N 2.323 122.684 120.300 0.101 0.000 2.632 164 Y HA 0.057 4.607 4.550 -0.000 0.000 0.329 164 Y C -1.722 174.228 175.900 0.084 0.000 1.174 164 Y CA -1.620 56.551 58.100 0.118 0.000 1.469 164 Y CB 1.107 39.724 38.460 0.262 0.000 1.242 164 Y HN 0.044 nan 8.280 nan 0.000 0.540 165 P HA 0.009 nan 4.420 nan 0.000 0.282 165 P C 0.502 177.577 177.300 -0.375 0.000 1.373 165 P CA 0.204 62.696 63.100 -1.013 0.000 1.001 165 P CB 0.755 31.890 31.700 -0.941 0.000 1.489 166 Q N 2.345 122.035 119.800 -0.184 0.000 2.050 166 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 166 Q C 0.821 176.790 176.000 -0.053 0.000 0.980 166 Q CA 1.407 57.155 55.803 -0.092 0.000 0.840 166 Q CB -0.921 27.789 28.738 -0.048 0.000 0.898 166 Q HN 0.260 nan 8.270 nan 0.000 0.424 167 S N -1.057 114.636 115.700 -0.011 0.000 2.584 167 S HA 0.248 4.718 4.470 -0.000 0.000 0.273 167 S C 1.171 175.814 174.600 0.071 0.000 1.311 167 S CA -0.341 57.877 58.200 0.030 0.000 1.034 167 S CB 1.609 64.846 63.200 0.061 0.000 0.939 167 S HN 0.103 nan 8.310 nan 0.000 0.513 168 V N 1.553 121.502 119.914 0.058 0.000 2.358 168 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 168 V C 1.361 177.506 176.094 0.086 0.000 1.047 168 V CA 1.562 63.915 62.300 0.088 0.000 1.035 168 V CB -0.983 30.851 31.823 0.017 0.000 0.658 168 V HN 0.846 nan 8.190 nan 0.000 0.452 169 E N -1.282 118.915 120.200 -0.004 0.000 2.312 169 E HA 0.215 4.565 4.350 -0.000 0.000 0.259 169 E C -0.885 175.703 176.600 -0.020 0.000 1.122 169 E CA -0.562 55.745 56.400 -0.155 0.000 0.922 169 E CB 0.359 29.998 29.700 -0.102 0.000 1.109 169 E HN 0.464 nan 8.360 nan 0.000 0.442 170 Y N 1.127 121.456 120.300 0.048 0.000 2.724 170 Y HA 0.100 4.650 4.550 -0.000 0.000 0.354 170 Y C 0.489 176.426 175.900 0.061 0.000 1.270 170 Y CA -0.597 57.537 58.100 0.057 0.000 1.902 170 Y CB -0.366 38.086 38.460 -0.014 0.000 1.981 170 Y HN 0.225 nan 8.280 nan 0.000 0.428 171 M N 2.441 122.152 119.600 0.184 0.000 2.292 171 M HA 0.280 4.760 4.480 -0.000 0.000 0.342 171 M C 1.053 177.414 176.300 0.102 0.000 1.538 171 M CA 1.046 56.412 55.300 0.110 0.000 1.163 171 M CB -0.022 32.627 32.600 0.080 0.000 1.823 171 M HN 0.847 nan 8.290 nan 0.000 0.462 172 G N 3.041 111.892 108.800 0.084 0.000 2.157 172 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.239 172 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.239 172 G C 0.134 175.076 174.900 0.069 0.000 0.982 172 G CA 0.056 45.197 45.100 0.068 0.000 0.650 172 G HN 1.138 nan 8.290 nan 0.000 0.527 173 A N -0.187 122.689 122.820 0.092 0.000 2.448 173 A HA 0.572 4.892 4.320 -0.000 0.000 0.239 173 A C 0.943 178.549 177.584 0.037 0.000 1.080 173 A CA 0.533 52.611 52.037 0.068 0.000 0.779 173 A CB 0.207 19.260 19.000 0.089 0.000 1.026 173 A HN 0.340 nan 8.150 nan 0.000 0.499 174 N N 0.205 118.909 118.700 0.007 0.000 2.389 174 N HA 0.239 4.979 4.740 -0.000 0.000 0.260 174 N C -0.538 174.947 175.510 -0.042 0.000 1.191 174 N CA 0.207 53.250 53.050 -0.011 0.000 0.885 174 N CB 0.151 38.629 38.487 -0.015 0.000 1.162 174 N HN 0.742 nan 8.380 nan 0.000 0.512 175 I N -2.795 117.755 120.570 -0.034 0.000 2.892 175 I HA 0.927 5.097 4.170 -0.000 0.000 0.306 175 I C -0.964 175.162 176.117 0.014 0.000 1.078 175 I CA -1.132 60.142 61.300 -0.042 0.000 1.032 175 I CB 2.358 40.309 38.000 -0.081 0.000 1.229 175 I HN -0.209 nan 8.210 nan 0.000 0.435 176 A N 2.309 125.152 122.820 0.038 0.000 2.572 176 A HA 0.885 5.205 4.320 -0.000 0.000 0.295 176 A C -0.558 177.092 177.584 0.110 0.000 1.072 176 A CA -0.283 51.787 52.037 0.055 0.000 0.691 176 A CB 1.744 20.748 19.000 0.006 0.000 1.291 176 A HN 0.974 nan 8.150 nan 0.000 0.404 177 T N -1.324 113.269 114.554 0.066 0.000 2.901 177 T HA 0.562 4.911 4.350 -0.000 0.000 0.293 177 T C 0.944 175.515 174.700 -0.214 0.000 1.084 177 T CA -0.625 61.514 62.100 0.064 0.000 1.008 177 T CB 1.279 70.233 68.868 0.144 0.000 1.170 177 T HN 0.443 nan 8.240 nan 0.000 0.509 178 M N -0.073 119.272 119.600 -0.426 0.000 2.200 178 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 178 M C 0.187 176.394 176.300 -0.156 0.000 1.066 178 M CA 0.974 56.012 55.300 -0.435 0.000 1.127 178 M CB -0.224 32.004 32.600 -0.620 0.000 1.379 178 M HN 0.395 nan 8.290 nan 0.000 0.420 179 L N 0.626 121.759 121.223 -0.149 0.000 2.466 179 L HA 0.125 4.465 4.340 -0.000 0.000 0.257 179 L C 0.123 176.988 176.870 -0.009 0.000 1.189 179 L CA 0.566 55.316 54.840 -0.149 0.000 0.813 179 L CB 0.196 42.040 42.059 -0.358 0.000 1.118 179 L HN -0.009 nan 8.230 nan 0.000 0.471 180 D N -0.484 119.929 120.400 0.023 0.000 2.467 180 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 180 D C -0.375 176.027 176.300 0.170 0.000 1.038 180 D CA -0.554 53.489 54.000 0.071 0.000 1.038 180 D CB 1.325 42.131 40.800 0.010 0.000 1.278 180 D HN 0.350 nan 8.370 nan 0.000 0.564 181 I N -1.273 119.331 120.570 0.057 0.000 2.836 181 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 181 I C -1.557 174.602 176.117 0.070 0.000 1.174 181 I CA -1.174 60.134 61.300 0.013 0.000 1.405 181 I CB 0.488 38.368 38.000 -0.200 0.000 1.385 181 I HN 0.178 nan 8.210 nan 0.000 0.594 182 P HA -0.122 nan 4.420 nan 0.000 0.223 182 P C 1.126 178.435 177.300 0.014 0.000 1.151 182 P CA 1.258 64.383 63.100 0.043 0.000 0.787 182 P CB 0.104 31.748 31.700 -0.093 0.000 0.788 183 Q N 0.250 120.035 119.800 -0.024 0.000 2.291 183 Q HA -0.074 4.265 4.340 -0.000 0.000 0.206 183 Q C 1.825 177.805 176.000 -0.034 0.000 0.976 183 Q CA 1.289 57.075 55.803 -0.029 0.000 0.875 183 Q CB -0.573 28.142 28.738 -0.037 0.000 0.927 183 Q HN 0.331 nan 8.270 nan 0.000 0.450 184 K N -0.379 120.003 120.400 -0.031 0.000 2.444 184 K HA 0.057 4.377 4.320 -0.000 0.000 0.193 184 K C -0.482 176.088 176.600 -0.049 0.000 1.024 184 K CA -0.228 56.029 56.287 -0.050 0.000 1.077 184 K CB 0.232 32.699 32.500 -0.056 0.000 0.833 184 K HN 0.065 nan 8.250 nan 0.000 0.517 185 L N 2.008 123.220 121.223 -0.018 0.000 2.499 185 L HA -0.073 4.267 4.340 -0.000 0.000 0.273 185 L C 1.527 178.314 176.870 -0.138 0.000 1.195 185 L CA 0.809 55.635 54.840 -0.023 0.000 0.882 185 L CB 0.421 42.508 42.059 0.047 0.000 1.133 185 L HN 0.087 nan 8.230 nan 0.000 0.483 186 E N 1.938 121.963 120.200 -0.293 0.000 2.268 186 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 186 E C 0.670 176.979 176.600 -0.485 0.000 0.995 186 E CA 0.817 56.954 56.400 -0.438 0.000 0.836 186 E CB 0.339 29.664 29.700 -0.625 0.000 0.763 186 E HN 0.781 nan 8.360 nan 0.000 0.491 187 G N 0.915 109.401 108.800 -0.523 0.000 2.677 187 G HA2 0.416 4.376 3.960 -0.000 0.000 0.291 187 G HA3 0.416 4.376 3.960 -0.000 0.000 0.291 187 G C -3.065 171.861 174.900 0.044 0.000 1.435 187 G CA -1.180 43.786 45.100 -0.223 0.000 0.826 187 G HN -0.239 nan 8.290 nan 0.000 0.491 188 P HA 0.309 nan 4.420 nan 0.000 0.266 188 P C 1.039 178.457 177.300 0.197 0.000 1.195 188 P CA 1.720 64.891 63.100 0.119 0.000 0.768 188 P CB 1.036 32.782 31.700 0.078 0.000 0.838 189 G N 1.160 110.058 108.800 0.164 0.000 2.176 189 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.253 189 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.253 189 G C 0.555 175.507 174.900 0.086 0.000 0.979 189 G CA -0.175 44.995 45.100 0.117 0.000 0.641 189 G HN 0.479 nan 8.290 nan 0.000 0.530 190 Y N 0.656 120.958 120.300 0.005 0.000 2.466 190 Y HA 0.477 5.026 4.550 -0.000 0.000 0.272 190 Y C 2.692 178.576 175.900 -0.027 0.000 1.169 190 Y CA 1.129 59.219 58.100 -0.017 0.000 1.285 190 Y CB 0.051 38.497 38.460 -0.023 0.000 1.078 190 Y HN 0.409 nan 8.280 nan 0.000 0.523 191 A N -0.076 122.800 122.820 0.093 0.000 1.933 191 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 191 A C 1.993 179.511 177.584 -0.109 0.000 1.175 191 A CA 1.406 53.450 52.037 0.012 0.000 0.628 191 A CB -0.830 18.178 19.000 0.013 0.000 0.814 191 A HN 0.480 nan 8.150 nan 0.000 0.444 192 L N -1.102 120.051 121.223 -0.117 0.000 2.551 192 L HA -0.044 4.296 4.340 -0.000 0.000 0.228 192 L C 2.409 179.205 176.870 -0.125 0.000 1.153 192 L CA 0.456 55.209 54.840 -0.144 0.000 0.851 192 L CB -0.276 41.706 42.059 -0.127 0.000 0.959 192 L HN 0.350 nan 8.230 nan 0.000 0.451 193 R N -0.663 119.777 120.500 -0.101 0.000 2.246 193 R HA 0.016 4.355 4.340 -0.000 0.000 0.199 193 R C 0.749 177.028 176.300 -0.034 0.000 0.984 193 R CA 0.094 56.146 56.100 -0.080 0.000 1.015 193 R CB -0.135 30.107 30.300 -0.098 0.000 0.930 193 R HN 0.113 nan 8.270 nan 0.000 0.475 194 N N 1.497 120.180 118.700 -0.029 0.000 3.250 194 N HA 0.153 4.893 4.740 -0.000 0.000 0.307 194 N C -1.186 174.281 175.510 -0.071 0.000 1.355 194 N CA 0.090 53.122 53.050 -0.031 0.000 1.192 194 N CB -0.054 38.428 38.487 -0.009 0.000 1.478 194 N HN 0.109 nan 8.380 nan 0.000 0.543 195 I N 1.341 121.859 120.570 -0.088 0.000 2.439 195 I HA 0.230 4.399 4.170 -0.000 0.000 0.283 195 I C 0.216 176.249 176.117 -0.140 0.000 1.023 195 I CA -0.786 60.453 61.300 -0.102 0.000 1.100 195 I CB 1.514 39.443 38.000 -0.118 0.000 1.238 195 I HN 0.058 nan 8.210 nan 0.000 0.445 196 M N 5.045 124.483 119.600 -0.271 0.000 2.250 196 M HA 0.014 4.494 4.480 -0.000 0.000 0.337 196 M C 0.985 177.147 176.300 -0.229 0.000 1.161 196 M CA 0.465 55.555 55.300 -0.350 0.000 1.088 196 M CB 1.120 33.263 32.600 -0.761 0.000 1.639 196 M HN 0.501 nan 8.290 nan 0.000 0.447 197 V N 3.831 123.666 119.914 -0.132 0.000 2.324 197 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 197 V C 1.836 177.902 176.094 -0.047 0.000 1.060 197 V CA 2.108 64.368 62.300 -0.066 0.000 1.042 197 V CB -0.906 30.904 31.823 -0.022 0.000 0.650 197 V HN 0.865 nan 8.190 nan 0.000 0.450 198 N N -0.656 118.004 118.700 -0.067 0.000 2.205 198 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 198 N C 1.694 177.251 175.510 0.077 0.000 1.015 198 N CA 1.329 54.379 53.050 0.000 0.000 0.862 198 N CB -0.445 38.048 38.487 0.009 0.000 0.986 198 N HN 0.575 nan 8.380 nan 0.000 0.429 199 H N -0.141 118.887 119.070 -0.070 0.000 2.389 199 H HA 0.067 4.623 4.556 -0.000 0.000 0.299 199 H C 2.177 177.438 175.328 -0.112 0.000 1.081 199 H CA 0.509 56.484 56.048 -0.121 0.000 1.345 199 H CB -0.526 29.116 29.762 -0.201 0.000 1.393 199 H HN -0.016 nan 8.280 nan 0.000 0.520 200 V N 0.259 120.192 119.914 0.032 0.000 2.358 200 V HA -0.176 3.943 4.120 -0.000 0.000 0.246 200 V C 2.630 178.738 176.094 0.023 0.000 1.047 200 V CA 1.273 63.571 62.300 -0.003 0.000 1.035 200 V CB -0.578 31.230 31.823 -0.025 0.000 0.658 200 V HN 0.200 nan 8.190 nan 0.000 0.452 201 V N 0.260 120.192 119.914 0.030 0.000 2.427 201 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 201 V C 2.679 178.802 176.094 0.050 0.000 1.051 201 V CA 1.812 64.135 62.300 0.038 0.000 1.048 201 V CB -1.065 30.781 31.823 0.037 0.000 0.666 201 V HN 0.550 nan 8.190 nan 0.000 0.456 202 A N 0.240 123.094 122.820 0.057 0.000 1.877 202 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 202 A C 2.418 180.044 177.584 0.071 0.000 1.186 202 A CA 2.136 54.209 52.037 0.060 0.000 0.620 202 A CB -0.818 18.218 19.000 0.059 0.000 0.822 202 A HN 0.571 nan 8.150 nan 0.000 0.443 203 A N -0.573 122.290 122.820 0.073 0.000 2.015 203 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 203 A C 2.173 179.832 177.584 0.125 0.000 1.163 203 A CA 2.191 54.304 52.037 0.126 0.000 0.646 203 A CB -1.003 18.073 19.000 0.125 0.000 0.806 203 A HN 0.806 nan 8.150 nan 0.000 0.448 204 T N -3.242 111.367 114.554 0.091 0.000 3.122 204 T HA 0.426 4.776 4.350 -0.000 0.000 0.250 204 T C 0.542 175.283 174.700 0.069 0.000 1.067 204 T CA 0.272 62.422 62.100 0.084 0.000 0.966 204 T CB -0.574 68.336 68.868 0.070 0.000 1.002 204 T HN 0.624 nan 8.240 nan 0.000 0.542 205 L N 0.654 121.916 121.223 0.065 0.000 3.717 205 L HA -0.274 4.066 4.340 -0.000 0.000 0.414 205 L C 0.605 177.501 176.870 0.045 0.000 1.228 205 L CA 0.656 55.528 54.840 0.053 0.000 0.918 205 L CB -2.160 39.930 42.059 0.052 0.000 1.865 205 L HN 0.490 nan 8.230 nan 0.000 0.922 206 K N -1.909 118.517 120.400 0.043 0.000 3.341 206 K HA -0.216 4.104 4.320 -0.000 0.000 0.305 206 K C 0.504 177.125 176.600 0.034 0.000 1.270 206 K CA 1.181 57.490 56.287 0.036 0.000 0.897 206 K CB -1.089 31.430 32.500 0.032 0.000 1.264 206 K HN 0.570 nan 8.250 nan 0.000 0.468 207 N N 1.689 120.413 118.700 0.039 0.000 2.405 207 N HA 0.046 4.786 4.740 -0.000 0.000 0.260 207 N C 0.642 176.174 175.510 0.036 0.000 1.152 207 N CA 0.718 53.792 53.050 0.039 0.000 0.948 207 N CB 0.946 39.461 38.487 0.046 0.000 1.111 207 N HN 0.076 nan 8.380 nan 0.000 0.485 208 T N 4.263 118.834 114.554 0.029 0.000 2.684 208 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 208 T C 1.898 176.612 174.700 0.024 0.000 1.036 208 T CA 1.174 63.286 62.100 0.021 0.000 1.148 208 T CB -0.009 68.865 68.868 0.009 0.000 0.863 208 T HN 0.483 nan 8.240 nan 0.000 0.436 209 L N 0.658 121.903 121.223 0.036 0.000 2.156 209 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 209 L C 2.982 179.875 176.870 0.040 0.000 1.095 209 L CA 0.827 55.692 54.840 0.043 0.000 0.770 209 L CB -0.424 41.679 42.059 0.074 0.000 0.914 209 L HN 0.191 nan 8.230 nan 0.000 0.439 210 Q N -0.256 119.571 119.800 0.045 0.000 2.123 210 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 210 Q C 2.458 178.483 176.000 0.042 0.000 0.966 210 Q CA 1.518 57.350 55.803 0.050 0.000 0.845 210 Q CB -0.324 28.451 28.738 0.062 0.000 0.907 210 Q HN 0.511 nan 8.270 nan 0.000 0.439 211 A N 1.453 124.294 122.820 0.034 0.000 1.877 211 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 211 A C 2.380 179.969 177.584 0.009 0.000 1.186 211 A CA 2.061 54.112 52.037 0.023 0.000 0.620 211 A CB -0.792 18.222 19.000 0.023 0.000 0.822 211 A HN 0.362 nan 8.150 nan 0.000 0.443 212 A N -0.177 122.648 122.820 0.007 0.000 1.908 212 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 212 A C 2.521 180.100 177.584 -0.009 0.000 1.181 212 A CA 2.363 54.396 52.037 -0.006 0.000 0.627 212 A CB -1.068 17.929 19.000 -0.006 0.000 0.818 212 A HN 1.103 nan 8.150 nan 0.000 0.445 213 A N -0.659 122.165 122.820 0.005 0.000 1.877 213 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 213 A C 2.136 179.721 177.584 0.002 0.000 1.186 213 A CA 1.746 53.787 52.037 0.006 0.000 0.620 213 A CB -0.655 18.359 19.000 0.023 0.000 0.822 213 A HN 0.660 nan 8.150 nan 0.000 0.443 214 L N -0.082 121.148 121.223 0.011 0.000 2.017 214 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 214 L C 2.633 179.485 176.870 -0.031 0.000 1.073 214 L CA 2.618 57.460 54.840 0.002 0.000 0.745 214 L CB -0.891 41.175 42.059 0.013 0.000 0.894 214 L HN 0.366 nan 8.230 nan 0.000 0.432 215 S N -1.756 113.924 115.700 -0.034 0.000 2.368 215 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 215 S C 1.903 176.463 174.600 -0.066 0.000 1.030 215 S CA 1.923 60.090 58.200 -0.054 0.000 0.999 215 S CB -0.435 62.736 63.200 -0.049 0.000 0.844 215 S HN 0.668 nan 8.310 nan 0.000 0.459 216 T N 2.244 116.762 114.554 -0.059 0.000 2.777 216 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 216 T C 1.722 176.383 174.700 -0.065 0.000 1.040 216 T CA 1.460 63.513 62.100 -0.077 0.000 1.141 216 T CB -0.361 68.466 68.868 -0.069 0.000 0.868 216 T HN 0.393 nan 8.240 nan 0.000 0.444 217 I N 0.713 121.258 120.570 -0.043 0.000 2.179 217 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 217 I C 2.249 178.336 176.117 -0.049 0.000 1.088 217 I CA 1.259 62.538 61.300 -0.035 0.000 1.357 217 I CB -0.383 37.605 38.000 -0.019 0.000 1.051 217 I HN 0.190 nan 8.210 nan 0.000 0.409 218 L N -0.083 121.101 121.223 -0.065 0.000 2.017 218 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 218 L C 2.687 179.504 176.870 -0.088 0.000 1.073 218 L CA 1.269 56.058 54.840 -0.084 0.000 0.745 218 L CB -0.655 41.342 42.059 -0.103 0.000 0.894 218 L HN 0.227 nan 8.230 nan 0.000 0.432 219 E N -0.104 120.038 120.200 -0.095 0.000 2.051 219 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 219 E C 2.281 178.821 176.600 -0.100 0.000 0.991 219 E CA 1.059 57.390 56.400 -0.116 0.000 0.799 219 E CB -0.134 29.489 29.700 -0.130 0.000 0.748 219 E HN 0.480 nan 8.360 nan 0.000 0.449 220 Q N -0.081 119.680 119.800 -0.065 0.000 2.172 220 Q HA -0.042 4.297 4.340 -0.000 0.000 0.200 220 Q C 2.179 178.255 176.000 0.126 0.000 0.964 220 Q CA 1.025 56.836 55.803 0.014 0.000 0.855 220 Q CB -0.468 28.296 28.738 0.044 0.000 0.918 220 Q HN 0.251 nan 8.270 nan 0.000 0.444 221 T N 1.446 116.035 114.554 0.058 0.000 2.746 221 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 221 T C 1.888 176.627 174.700 0.064 0.000 1.039 221 T CA 1.354 63.492 62.100 0.064 0.000 1.142 221 T CB -0.208 68.644 68.868 -0.027 0.000 0.866 221 T HN 0.403 nan 8.240 nan 0.000 0.444 222 A N 2.003 124.803 122.820 -0.033 0.000 1.940 222 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 222 A C 2.272 179.785 177.584 -0.118 0.000 1.176 222 A CA 1.427 53.406 52.037 -0.097 0.000 0.631 222 A CB -0.592 18.297 19.000 -0.186 0.000 0.814 222 A HN 0.317 nan 8.150 nan 0.000 0.446 223 M N -1.483 118.033 119.600 -0.139 0.000 2.213 223 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 223 M C 1.913 178.026 176.300 -0.312 0.000 1.062 223 M CA 1.193 56.314 55.300 -0.298 0.000 1.105 223 M CB -1.552 30.741 32.600 -0.512 0.000 1.385 223 M HN 0.455 nan 8.290 nan 0.000 0.417 224 F N 0.728 120.581 119.950 -0.161 0.000 2.113 224 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 224 F C 2.591 178.353 175.800 -0.063 0.000 1.103 224 F CA 1.599 59.545 58.000 -0.090 0.000 1.248 224 F CB -0.708 38.262 39.000 -0.049 0.000 0.999 224 F HN 0.271 nan 8.300 nan 0.000 0.475 225 E N 0.091 120.356 120.200 0.108 0.000 2.110 225 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 225 E C 2.054 178.664 176.600 0.018 0.000 0.988 225 E CA 1.233 57.666 56.400 0.056 0.000 0.804 225 E CB -0.156 29.563 29.700 0.032 0.000 0.745 225 E HN 0.376 nan 8.360 nan 0.000 0.458 226 M N -1.233 118.344 119.600 -0.038 0.000 2.562 226 M HA 0.067 4.547 4.480 -0.000 0.000 0.257 226 M C 1.398 177.681 176.300 -0.029 0.000 1.099 226 M CA 0.916 56.192 55.300 -0.040 0.000 1.099 226 M CB 0.649 33.176 32.600 -0.121 0.000 1.427 226 M HN 0.364 nan 8.290 nan 0.000 0.489 227 G N 0.186 108.957 108.800 -0.048 0.000 2.179 227 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 227 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 227 G C 0.431 175.279 174.900 -0.086 0.000 0.977 227 G CA 0.507 45.581 45.100 -0.043 0.000 0.641 227 G HN 0.388 nan 8.290 nan 0.000 0.533 228 D N 0.468 120.771 120.400 -0.163 0.000 2.178 228 D HA 0.188 4.827 4.640 -0.000 0.000 0.202 228 D C 2.306 178.456 176.300 -0.251 0.000 0.974 228 D CA 1.471 55.368 54.000 -0.172 0.000 0.841 228 D CB -0.262 40.401 40.800 -0.229 0.000 0.953 228 D HN 0.809 nan 8.370 nan 0.000 0.478 229 A N 0.448 122.938 122.820 -0.550 0.000 2.579 229 A HA 0.340 4.660 4.320 -0.000 0.000 0.273 229 A C 0.109 177.479 177.584 -0.358 0.000 1.363 229 A CA -0.238 51.404 52.037 -0.658 0.000 0.953 229 A CB 0.030 18.059 19.000 -1.618 0.000 1.034 229 A HN -0.046 nan 8.150 nan 0.000 0.536 230 V N -0.363 119.488 119.914 -0.105 0.000 2.483 230 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 230 V C 1.219 177.356 176.094 0.071 0.000 1.035 230 V CA 0.436 62.745 62.300 0.015 0.000 0.896 230 V CB 0.657 32.494 31.823 0.024 0.000 0.986 230 V HN 1.097 nan 8.190 nan 0.000 0.447 231 G N 4.556 113.409 108.800 0.090 0.000 2.565 231 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.295 231 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.295 231 G C 1.192 176.129 174.900 0.062 0.000 1.165 231 G CA 0.487 45.631 45.100 0.073 0.000 0.977 231 G HN 1.539 nan 8.290 nan 0.000 0.546 232 A N -0.891 121.905 122.820 -0.039 0.000 1.978 232 A HA 0.298 4.618 4.320 -0.000 0.000 0.220 232 A C 2.080 179.503 177.584 -0.268 0.000 1.170 232 A CA 2.458 54.367 52.037 -0.212 0.000 0.636 232 A CB -0.389 18.354 19.000 -0.428 0.000 0.810 232 A HN 0.888 nan 8.150 nan 0.000 0.448 233 F N -1.002 119.016 119.950 0.114 0.000 2.695 233 F HA 0.189 4.716 4.527 -0.000 0.000 0.303 233 F C 1.867 177.775 175.800 0.180 0.000 1.091 233 F CA 0.326 58.416 58.000 0.151 0.000 1.300 233 F CB 0.150 39.272 39.000 0.204 0.000 1.071 233 F HN 0.314 nan 8.300 nan 0.000 0.578 234 E N 1.402 121.748 120.200 0.243 0.000 2.058 234 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 234 E C 2.447 179.137 176.600 0.149 0.000 0.997 234 E CA 1.369 57.895 56.400 0.210 0.000 0.801 234 E CB 0.009 29.904 29.700 0.325 0.000 0.746 234 E HN 0.352 nan 8.360 nan 0.000 0.450 235 R N 0.142 120.590 120.500 -0.086 0.000 2.096 235 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 235 R C 2.471 178.718 176.300 -0.089 0.000 1.127 235 R CA 1.592 57.443 56.100 -0.416 0.000 0.968 235 R CB -0.250 29.557 30.300 -0.822 0.000 0.861 235 R HN 0.282 nan 8.270 nan 0.000 0.440 236 M N -0.095 119.530 119.600 0.041 0.000 2.108 236 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 236 M C 1.802 178.148 176.300 0.077 0.000 1.066 236 M CA 1.743 57.087 55.300 0.073 0.000 1.107 236 M CB -0.187 32.503 32.600 0.151 0.000 1.356 236 M HN 0.334 nan 8.290 nan 0.000 0.406 237 H N -0.023 119.150 119.070 0.173 0.000 2.357 237 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 237 H C 2.158 177.562 175.328 0.126 0.000 1.082 237 H CA 1.796 57.917 56.048 0.122 0.000 1.342 237 H CB -0.405 29.351 29.762 -0.010 0.000 1.389 237 H HN 0.421 nan 8.280 nan 0.000 0.511 238 L N 0.370 121.747 121.223 0.257 0.000 2.017 238 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 238 L C 2.693 179.658 176.870 0.158 0.000 1.073 238 L CA 0.828 55.796 54.840 0.214 0.000 0.745 238 L CB -0.468 41.710 42.059 0.197 0.000 0.894 238 L HN 0.155 nan 8.230 nan 0.000 0.432 239 L N -0.537 120.774 121.223 0.147 0.000 2.083 239 L HA -0.135 4.204 4.340 -0.000 0.000 0.209 239 L C 2.649 179.684 176.870 0.275 0.000 1.083 239 L CA 1.300 56.278 54.840 0.229 0.000 0.752 239 L CB -1.043 41.122 42.059 0.176 0.000 0.899 239 L HN 0.321 nan 8.230 nan 0.000 0.433 240 G N 0.070 109.005 108.800 0.226 0.000 2.402 240 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 240 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 240 G C 1.556 176.488 174.900 0.053 0.000 1.162 240 G CA 0.665 45.899 45.100 0.223 0.000 0.777 240 G HN 0.217 nan 8.290 nan 0.000 0.539 241 L N 1.544 122.780 121.223 0.023 0.000 2.012 241 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 241 L C 3.000 179.877 176.870 0.012 0.000 1.073 241 L CA 2.381 57.223 54.840 0.003 0.000 0.748 241 L CB -0.886 41.199 42.059 0.044 0.000 0.891 241 L HN 0.236 nan 8.230 nan 0.000 0.431 242 A N -1.537 121.303 122.820 0.034 0.000 1.855 242 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 242 A C 2.154 179.649 177.584 -0.149 0.000 1.191 242 A CA 1.988 53.982 52.037 -0.072 0.000 0.613 242 A CB -1.126 17.812 19.000 -0.104 0.000 0.829 242 A HN 0.563 nan 8.150 nan 0.000 0.442 243 Y N -0.911 119.393 120.300 0.006 0.000 2.365 243 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 243 Y C 2.681 178.554 175.900 -0.044 0.000 1.119 243 Y CA 1.588 59.670 58.100 -0.030 0.000 1.203 243 Y CB -0.038 38.400 38.460 -0.036 0.000 1.026 243 Y HN 0.440 nan 8.280 nan 0.000 0.549 244 Q N -0.850 119.013 119.800 0.104 0.000 2.204 244 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 244 Q C 2.071 178.067 176.000 -0.006 0.000 0.946 244 Q CA 1.189 57.013 55.803 0.036 0.000 0.859 244 Q CB -0.063 28.702 28.738 0.044 0.000 0.946 244 Q HN 0.476 nan 8.270 nan 0.000 0.474 245 G N -0.567 108.223 108.800 -0.017 0.000 2.784 245 G HA2 0.097 4.057 3.960 -0.000 0.000 0.208 245 G HA3 0.097 4.057 3.960 -0.000 0.000 0.208 245 G C 1.000 175.888 174.900 -0.019 0.000 1.120 245 G CA -0.169 44.916 45.100 -0.025 0.000 0.774 245 G HN 0.182 nan 8.290 nan 0.000 0.528 246 M N 0.457 120.038 119.600 -0.032 0.000 2.405 246 M HA 0.257 4.737 4.480 -0.000 0.000 0.292 246 M C 0.742 177.016 176.300 -0.043 0.000 1.111 246 M CA -0.271 55.008 55.300 -0.034 0.000 0.979 246 M CB 0.434 33.007 32.600 -0.045 0.000 1.426 246 M HN 0.129 nan 8.290 nan 0.000 0.509 247 N N 2.097 120.768 118.700 -0.048 0.000 2.727 247 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 247 N C -0.397 175.039 175.510 -0.123 0.000 1.048 247 N CA 0.695 53.711 53.050 -0.057 0.000 0.714 247 N CB -0.564 37.922 38.487 -0.002 0.000 0.959 247 N HN 0.525 nan 8.380 nan 0.000 0.544 248 A N 0.547 123.217 122.820 -0.250 0.000 2.498 248 A HA 0.339 4.658 4.320 -0.000 0.000 0.239 248 A C 1.067 178.460 177.584 -0.318 0.000 1.068 248 A CA 0.683 52.492 52.037 -0.381 0.000 0.766 248 A CB 0.176 18.646 19.000 -0.882 0.000 1.003 248 A HN 0.562 nan 8.150 nan 0.000 0.497 249 D N 0.044 120.384 120.400 -0.100 0.000 3.077 249 D HA -0.211 4.429 4.640 -0.000 0.000 0.217 249 D C 0.474 176.558 176.300 -0.359 0.000 1.162 249 D CA 1.878 55.858 54.000 -0.033 0.000 0.943 249 D CB -1.398 39.451 40.800 0.081 0.000 1.122 249 D HN 0.887 nan 8.370 nan 0.000 0.413 250 N N -1.662 116.629 118.700 -0.681 0.000 2.741 250 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 250 N C 0.812 176.161 175.510 -0.269 0.000 1.115 250 N CA 0.982 53.593 53.050 -0.732 0.000 0.724 250 N CB -1.034 36.715 38.487 -1.231 0.000 1.090 250 N HN 0.409 nan 8.380 nan 0.000 0.558 251 L N -0.607 120.513 121.223 -0.171 0.000 2.044 251 L HA 0.094 4.434 4.340 -0.000 0.000 0.205 251 L C 1.969 178.800 176.870 -0.064 0.000 1.075 251 L CA 1.617 56.390 54.840 -0.111 0.000 0.747 251 L CB -0.756 41.223 42.059 -0.133 0.000 0.903 251 L HN 0.124 nan 8.230 nan 0.000 0.435 252 V N -0.281 119.607 119.914 -0.043 0.000 2.252 252 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 252 V C 2.387 178.482 176.094 0.003 0.000 1.056 252 V CA 2.469 64.754 62.300 -0.025 0.000 1.022 252 V CB -0.907 30.907 31.823 -0.014 0.000 0.641 252 V HN 0.529 nan 8.190 nan 0.000 0.445 253 F N 1.018 120.896 119.950 -0.119 0.000 2.102 253 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 253 F C 2.266 178.012 175.800 -0.091 0.000 1.105 253 F CA 2.105 60.045 58.000 -0.101 0.000 1.239 253 F CB -0.190 38.734 39.000 -0.126 0.000 0.991 253 F HN 0.203 nan 8.300 nan 0.000 0.474 254 D N 0.334 120.819 120.400 0.142 0.000 2.178 254 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 254 D C 2.395 178.690 176.300 -0.009 0.000 0.974 254 D CA 1.102 55.144 54.000 0.070 0.000 0.841 254 D CB -0.369 40.451 40.800 0.033 0.000 0.953 254 D HN 0.323 nan 8.370 nan 0.000 0.478 255 L N 0.150 121.356 121.223 -0.028 0.000 2.046 255 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 255 L C 2.482 179.316 176.870 -0.060 0.000 1.077 255 L CA 0.582 55.402 54.840 -0.033 0.000 0.747 255 L CB -0.312 41.730 42.059 -0.028 0.000 0.896 255 L HN -0.055 nan 8.230 nan 0.000 0.432 256 V N 0.033 119.882 119.914 -0.109 0.000 2.343 256 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 256 V C 2.551 178.546 176.094 -0.165 0.000 1.051 256 V CA 1.944 64.153 62.300 -0.153 0.000 1.036 256 V CB -0.535 31.152 31.823 -0.227 0.000 0.654 256 V HN 0.440 nan 8.190 nan 0.000 0.451 257 K N 0.412 120.692 120.400 -0.200 0.000 2.057 257 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 257 K C 2.070 178.629 176.600 -0.068 0.000 1.049 257 K CA 1.614 57.812 56.287 -0.149 0.000 0.931 257 K CB -0.309 32.134 32.500 -0.096 0.000 0.714 257 K HN 0.438 nan 8.250 nan 0.000 0.440 258 A N 0.674 123.469 122.820 -0.043 0.000 2.066 258 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 258 A C 1.329 178.902 177.584 -0.019 0.000 1.157 258 A CA 1.099 53.125 52.037 -0.018 0.000 0.670 258 A CB -0.096 18.901 19.000 -0.004 0.000 0.804 258 A HN 0.385 nan 8.150 nan 0.000 0.453 259 N N -1.176 117.506 118.700 -0.030 0.000 2.171 259 N HA 0.040 4.780 4.740 -0.000 0.000 0.212 259 N C 1.498 176.992 175.510 -0.028 0.000 1.184 259 N CA 0.746 53.785 53.050 -0.019 0.000 0.888 259 N CB 0.578 39.060 38.487 -0.008 0.000 1.038 259 N HN 0.411 nan 8.380 nan 0.000 0.517 260 G N 1.392 110.164 108.800 -0.046 0.000 2.421 260 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 260 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 260 G C 1.756 176.636 174.900 -0.033 0.000 1.143 260 G CA 0.575 45.645 45.100 -0.050 0.000 0.784 260 G HN 0.069 nan 8.290 nan 0.000 0.541 261 K N 0.523 120.908 120.400 -0.026 0.000 2.103 261 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 261 K C 1.591 178.185 176.600 -0.011 0.000 1.052 261 K CA 0.988 57.264 56.287 -0.017 0.000 0.945 261 K CB 0.059 32.551 32.500 -0.013 0.000 0.722 261 K HN 0.443 nan 8.250 nan 0.000 0.443 262 E N -0.731 119.464 120.200 -0.008 0.000 2.712 262 E HA 0.146 4.496 4.350 -0.000 0.000 0.221 262 E C 0.535 177.135 176.600 -0.000 0.000 0.943 262 E CA -0.210 56.188 56.400 -0.003 0.000 1.259 262 E CB 1.055 30.754 29.700 -0.001 0.000 1.167 262 E HN 0.127 nan 8.360 nan 0.000 0.569 263 G N 1.315 110.114 108.800 -0.001 0.000 2.580 263 G HA2 0.426 4.386 3.960 -0.000 0.000 0.278 263 G HA3 0.426 4.386 3.960 -0.000 0.000 0.278 263 G C 0.147 175.053 174.900 0.011 0.000 1.212 263 G CA 0.170 45.274 45.100 0.006 0.000 0.939 263 G HN 0.058 nan 8.290 nan 0.000 0.513 264 T N -3.964 110.603 114.554 0.021 0.000 2.838 264 T HA 0.380 4.729 4.350 -0.000 0.000 0.292 264 T C 1.162 175.894 174.700 0.053 0.000 1.113 264 T CA -0.139 61.979 62.100 0.031 0.000 1.008 264 T CB 1.274 70.157 68.868 0.026 0.000 1.259 264 T HN 0.272 nan 8.240 nan 0.000 0.520 265 V N 1.178 121.136 119.914 0.073 0.000 2.324 265 V HA -0.050 4.069 4.120 -0.000 0.000 0.250 265 V C 2.894 179.059 176.094 0.119 0.000 1.060 265 V CA 2.628 65.003 62.300 0.125 0.000 1.042 265 V CB -1.466 30.449 31.823 0.155 0.000 0.650 265 V HN 1.102 nan 8.190 nan 0.000 0.450 266 G N -0.011 108.834 108.800 0.075 0.000 2.422 266 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 266 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 266 G C 1.831 176.759 174.900 0.046 0.000 1.140 266 G CA 1.241 46.373 45.100 0.052 0.000 0.775 266 G HN 0.660 nan 8.290 nan 0.000 0.545 267 S N 0.144 115.870 115.700 0.045 0.000 2.428 267 S HA -0.026 4.444 4.470 -0.000 0.000 0.230 267 S C 2.248 176.876 174.600 0.047 0.000 1.014 267 S CA 1.135 59.357 58.200 0.037 0.000 0.957 267 S CB -0.214 63.001 63.200 0.026 0.000 0.784 267 S HN 0.087 nan 8.310 nan 0.000 0.499 268 V N 2.292 122.248 119.914 0.070 0.000 2.307 268 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 268 V C 2.466 178.633 176.094 0.122 0.000 1.045 268 V CA 1.794 64.150 62.300 0.094 0.000 1.024 268 V CB -0.780 31.111 31.823 0.114 0.000 0.651 268 V HN 0.482 nan 8.190 nan 0.000 0.449 269 I N 0.605 121.246 120.570 0.118 0.000 2.151 269 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 269 I C 2.699 178.834 176.117 0.029 0.000 1.080 269 I CA 1.720 63.042 61.300 0.037 0.000 1.339 269 I CB -0.633 37.319 38.000 -0.081 0.000 1.039 269 I HN 0.308 nan 8.210 nan 0.000 0.409 270 A N 0.364 123.200 122.820 0.026 0.000 1.908 270 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 270 A C 1.954 179.553 177.584 0.023 0.000 1.181 270 A CA 2.229 54.276 52.037 0.016 0.000 0.627 270 A CB -0.613 18.398 19.000 0.018 0.000 0.818 270 A HN 0.360 nan 8.150 nan 0.000 0.445 271 D N -0.401 120.020 120.400 0.036 0.000 2.144 271 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 271 D C 1.888 178.221 176.300 0.054 0.000 0.978 271 D CA 0.647 54.670 54.000 0.038 0.000 0.833 271 D CB -0.289 40.531 40.800 0.034 0.000 0.961 271 D HN 0.301 nan 8.370 nan 0.000 0.470 272 L N 0.881 122.149 121.223 0.074 0.000 2.017 272 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 272 L C 2.126 179.076 176.870 0.134 0.000 1.073 272 L CA 1.229 56.133 54.840 0.106 0.000 0.745 272 L CB -0.655 41.482 42.059 0.130 0.000 0.894 272 L HN -0.075 nan 8.230 nan 0.000 0.432 273 V N 0.561 120.528 119.914 0.089 0.000 2.332 273 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 273 V C 2.571 178.647 176.094 -0.030 0.000 1.055 273 V CA 1.944 64.255 62.300 0.018 0.000 1.038 273 V CB -0.571 31.193 31.823 -0.098 0.000 0.651 273 V HN 0.474 nan 8.190 nan 0.000 0.450 274 E N -0.164 120.033 120.200 -0.005 0.000 2.085 274 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 274 E C 2.407 179.033 176.600 0.044 0.000 0.994 274 E CA 1.442 57.845 56.400 0.005 0.000 0.801 274 E CB -0.186 29.524 29.700 0.016 0.000 0.743 274 E HN 0.355 nan 8.360 nan 0.000 0.453 275 R N 1.129 121.680 120.500 0.086 0.000 2.092 275 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 275 R C 1.957 178.387 176.300 0.216 0.000 1.119 275 R CA 1.597 57.781 56.100 0.139 0.000 0.970 275 R CB -0.606 29.773 30.300 0.132 0.000 0.864 275 R HN 0.128 nan 8.270 nan 0.000 0.440 276 A N 0.403 123.360 122.820 0.228 0.000 1.933 276 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 276 A C 2.240 179.821 177.584 -0.004 0.000 1.175 276 A CA 1.369 53.483 52.037 0.129 0.000 0.628 276 A CB -0.545 18.592 19.000 0.228 0.000 0.814 276 A HN 0.356 nan 8.150 nan 0.000 0.444 277 L N -0.694 120.519 121.223 -0.016 0.000 2.027 277 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 277 L C 2.713 179.591 176.870 0.013 0.000 1.074 277 L CA 1.811 56.637 54.840 -0.024 0.000 0.745 277 L CB -0.475 41.566 42.059 -0.030 0.000 0.898 277 L HN 0.615 nan 8.230 nan 0.000 0.433 278 E N 0.281 120.504 120.200 0.038 0.000 2.118 278 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 278 E C 1.080 177.713 176.600 0.054 0.000 0.992 278 E CA 1.736 58.165 56.400 0.049 0.000 0.804 278 E CB 0.050 29.788 29.700 0.063 0.000 0.741 278 E HN 0.454 nan 8.360 nan 0.000 0.458 279 D N -1.026 119.415 120.400 0.067 0.000 2.349 279 D HA 0.085 4.724 4.640 -0.000 0.000 0.215 279 D C 1.018 177.316 176.300 -0.003 0.000 1.016 279 D CA 0.953 54.990 54.000 0.062 0.000 0.870 279 D CB 0.472 41.358 40.800 0.145 0.000 0.917 279 D HN 0.414 nan 8.370 nan 0.000 0.524 280 G N 0.300 109.085 108.800 -0.023 0.000 2.143 280 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 280 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 280 G C 1.214 176.064 174.900 -0.083 0.000 0.991 280 G CA 0.481 45.559 45.100 -0.037 0.000 0.689 280 G HN 0.317 nan 8.290 nan 0.000 0.522 281 V N 0.477 120.296 119.914 -0.158 0.000 2.591 281 V HA 0.192 4.312 4.120 -0.000 0.000 0.249 281 V C 1.650 177.663 176.094 -0.135 0.000 1.053 281 V CA 2.028 64.200 62.300 -0.212 0.000 1.068 281 V CB -0.394 31.140 31.823 -0.481 0.000 0.689 281 V HN 0.796 nan 8.190 nan 0.000 0.462 282 I N -1.142 119.349 120.570 -0.132 0.000 3.002 282 I HA 0.726 4.896 4.170 -0.000 0.000 0.310 282 I C -0.820 175.272 176.117 -0.043 0.000 1.087 282 I CA -1.008 60.204 61.300 -0.147 0.000 1.017 282 I CB 2.400 40.206 38.000 -0.323 0.000 1.226 282 I HN 0.132 nan 8.210 nan 0.000 0.443 283 K N 2.132 122.545 120.400 0.021 0.000 2.556 283 K HA 0.571 4.891 4.320 -0.000 0.000 0.274 283 K C -1.654 174.974 176.600 0.047 0.000 0.966 283 K CA -0.969 55.352 56.287 0.058 0.000 0.865 283 K CB 2.071 34.568 32.500 -0.004 0.000 1.444 283 K HN 0.431 nan 8.250 nan 0.000 0.433 284 V N 2.155 122.034 119.914 -0.059 0.000 2.529 284 V HA -0.039 4.080 4.120 -0.000 0.000 0.292 284 V C 1.342 177.326 176.094 -0.184 0.000 1.028 284 V CA 0.392 62.516 62.300 -0.292 0.000 1.074 284 V CB 0.686 32.319 31.823 -0.316 0.000 0.958 284 V HN 1.015 nan 8.190 nan 0.000 0.481 285 E N 3.973 124.055 120.200 -0.196 0.000 2.201 285 E HA 0.123 4.472 4.350 -0.000 0.000 0.193 285 E C 0.762 177.297 176.600 -0.108 0.000 0.957 285 E CA 0.314 56.641 56.400 -0.122 0.000 0.858 285 E CB 0.501 30.141 29.700 -0.100 0.000 0.816 285 E HN 0.674 nan 8.360 nan 0.000 0.475 286 K N 0.160 120.480 120.400 -0.133 0.000 2.568 286 K HA 0.166 4.486 4.320 -0.000 0.000 0.273 286 K C -1.672 174.864 176.600 -0.106 0.000 0.951 286 K CA -0.660 55.572 56.287 -0.091 0.000 0.854 286 K CB 1.759 34.227 32.500 -0.054 0.000 1.424 286 K HN -0.184 nan 8.250 nan 0.000 0.427 287 E N 3.920 124.077 120.200 -0.071 0.000 2.133 287 E HA 0.287 4.637 4.350 -0.000 0.000 0.274 287 E C -0.207 176.393 176.600 0.001 0.000 0.930 287 E CA -0.426 55.944 56.400 -0.050 0.000 0.770 287 E CB 1.514 31.183 29.700 -0.053 0.000 1.104 287 E HN 0.481 nan 8.360 nan 0.000 0.403 288 L N 0.616 121.873 121.223 0.057 0.000 2.970 288 L HA 0.349 4.689 4.340 -0.000 0.000 0.214 288 L C 0.720 177.625 176.870 0.058 0.000 1.317 288 L CA -0.670 54.209 54.840 0.065 0.000 1.187 288 L CB 0.250 42.367 42.059 0.098 0.000 2.155 288 L HN 0.287 nan 8.230 nan 0.000 0.554 289 T N 0.793 115.378 114.554 0.050 0.000 2.738 289 T HA 0.066 4.416 4.350 -0.000 0.000 0.294 289 T C -0.584 174.160 174.700 0.074 0.000 0.914 289 T CA -0.131 61.993 62.100 0.040 0.000 1.052 289 T CB -0.319 68.559 68.868 0.017 0.000 0.897 289 T HN 0.530 nan 8.240 nan 0.000 0.522 290 D N 1.976 122.415 120.400 0.064 0.000 2.689 290 D HA -0.213 4.427 4.640 -0.000 0.000 0.237 290 D C -0.550 175.836 176.300 0.143 0.000 1.148 290 D CA 1.062 55.104 54.000 0.071 0.000 0.656 290 D CB -1.212 39.623 40.800 0.057 0.000 1.050 290 D HN 0.739 nan 8.370 nan 0.000 0.426 291 Y N -0.420 119.866 120.300 -0.023 0.000 2.390 291 Y HA 0.283 4.833 4.550 -0.000 0.000 0.324 291 Y C -1.056 174.803 175.900 -0.069 0.000 1.151 291 Y CA -0.922 57.166 58.100 -0.021 0.000 1.053 291 Y CB 1.189 39.647 38.460 -0.004 0.000 1.277 291 Y HN -0.245 nan 8.280 nan 0.000 0.432 292 K N 5.459 125.550 120.400 -0.516 0.000 2.234 292 K HA 0.567 4.887 4.320 -0.000 0.000 0.277 292 K C -1.157 175.035 176.600 -0.680 0.000 1.038 292 K CA -0.866 55.095 56.287 -0.542 0.000 0.888 292 K CB 1.751 33.871 32.500 -0.632 0.000 1.091 292 K HN 0.380 nan 8.250 nan 0.000 0.467 293 V N 4.742 124.424 119.914 -0.386 0.000 2.385 293 V HA 0.164 4.284 4.120 -0.000 0.000 0.269 293 V C -0.496 175.357 176.094 -0.402 0.000 1.043 293 V CA -0.714 61.453 62.300 -0.221 0.000 0.906 293 V CB -0.324 31.485 31.823 -0.025 0.000 0.995 293 V HN 0.541 nan 8.190 nan 0.000 0.467 294 Y N 2.771 122.964 120.300 -0.179 0.000 2.301 294 Y HA 0.682 5.232 4.550 -0.000 0.000 0.325 294 Y C 0.940 176.700 175.900 -0.233 0.000 1.203 294 Y CA 0.182 58.144 58.100 -0.229 0.000 1.255 294 Y CB 1.589 39.855 38.460 -0.324 0.000 1.232 294 Y HN 0.737 nan 8.280 nan 0.000 0.501 295 G N -0.087 108.668 108.800 -0.075 0.000 2.730 295 G HA2 0.580 4.540 3.960 -0.000 0.000 0.289 295 G HA3 0.580 4.540 3.960 -0.000 0.000 0.289 295 G C -1.397 173.420 174.900 -0.137 0.000 1.341 295 G CA -0.774 44.259 45.100 -0.113 0.000 0.932 295 G HN 0.538 nan 8.290 nan 0.000 0.481 296 T N -1.260 113.223 114.554 -0.118 0.000 2.894 296 T HA 0.412 4.762 4.350 -0.000 0.000 0.309 296 T C -0.860 173.818 174.700 -0.038 0.000 1.208 296 T CA -0.592 61.454 62.100 -0.091 0.000 1.016 296 T CB 1.862 70.661 68.868 -0.115 0.000 1.192 296 T HN 0.310 nan 8.240 nan 0.000 0.491 297 D N 1.951 122.336 120.400 -0.024 0.000 2.340 297 D HA 0.157 4.797 4.640 -0.000 0.000 0.217 297 D C -0.275 176.031 176.300 0.011 0.000 1.081 297 D CA 0.152 54.149 54.000 -0.005 0.000 0.842 297 D CB 0.572 41.368 40.800 -0.007 0.000 0.934 297 D HN 0.472 nan 8.370 nan 0.000 0.511 298 D N 0.759 121.171 120.400 0.019 0.000 2.586 298 D HA 0.109 4.749 4.640 -0.000 0.000 0.254 298 D C 1.244 177.590 176.300 0.077 0.000 1.248 298 D CA -0.303 53.718 54.000 0.035 0.000 0.843 298 D CB 0.285 41.090 40.800 0.008 0.000 1.332 298 D HN -0.094 nan 8.370 nan 0.000 0.523 299 L N 1.243 122.539 121.223 0.123 0.000 2.079 299 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 299 L C 2.496 179.453 176.870 0.144 0.000 1.081 299 L CA 1.685 56.650 54.840 0.208 0.000 0.752 299 L CB -0.218 42.034 42.059 0.321 0.000 0.896 299 L HN 0.369 nan 8.230 nan 0.000 0.433 300 A N -0.703 122.177 122.820 0.101 0.000 1.933 300 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 300 A C 2.218 179.789 177.584 -0.023 0.000 1.175 300 A CA 2.039 54.096 52.037 0.033 0.000 0.628 300 A CB -0.427 18.596 19.000 0.038 0.000 0.814 300 A HN 0.376 nan 8.150 nan 0.000 0.444 301 M N -1.059 118.534 119.600 -0.013 0.000 2.156 301 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 301 M C 1.914 178.158 176.300 -0.093 0.000 1.067 301 M CA 1.357 56.612 55.300 -0.074 0.000 1.131 301 M CB -0.552 31.989 32.600 -0.099 0.000 1.368 301 M HN 0.697 nan 8.290 nan 0.000 0.416 302 W N 0.683 121.866 121.300 -0.195 0.000 2.335 302 W HA -0.307 4.353 4.660 -0.000 0.000 0.311 302 W C 1.723 178.155 176.519 -0.145 0.000 1.213 302 W CA 1.925 59.158 57.345 -0.186 0.000 1.274 302 W CB -0.787 28.581 29.460 -0.152 0.000 1.148 302 W HN 0.422 nan 8.180 nan 0.000 0.498 303 N N 1.009 119.452 118.700 -0.429 0.000 2.166 303 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 303 N C 1.969 177.208 175.510 -0.451 0.000 1.019 303 N CA 2.690 55.362 53.050 -0.629 0.000 0.856 303 N CB -0.683 37.474 38.487 -0.551 0.000 0.993 303 N HN 0.137 nan 8.380 nan 0.000 0.426 304 A N -0.828 121.849 122.820 -0.239 0.000 1.898 304 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 304 A C 1.876 179.368 177.584 -0.153 0.000 1.181 304 A CA 0.977 52.950 52.037 -0.107 0.000 0.620 304 A CB -0.990 17.958 19.000 -0.086 0.000 0.819 304 A HN 0.421 nan 8.150 nan 0.000 0.442 305 Y N 0.048 120.080 120.300 -0.446 0.000 2.145 305 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 305 Y C 2.973 178.650 175.900 -0.372 0.000 1.145 305 Y CA 0.723 58.602 58.100 -0.369 0.000 1.148 305 Y CB -0.870 37.428 38.460 -0.269 0.000 0.981 305 Y HN 0.324 nan 8.280 nan 0.000 0.507 306 A N -0.196 122.318 122.820 -0.509 0.000 1.940 306 A HA -0.151 4.168 4.320 -0.000 0.000 0.219 306 A C 2.456 179.910 177.584 -0.217 0.000 1.176 306 A CA 1.963 53.702 52.037 -0.496 0.000 0.631 306 A CB -1.223 17.203 19.000 -0.957 0.000 0.814 306 A HN 0.408 nan 8.150 nan 0.000 0.446 307 A N -0.280 122.402 122.820 -0.229 0.000 1.930 307 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 307 A C 2.479 179.997 177.584 -0.110 0.000 1.175 307 A CA 1.864 53.831 52.037 -0.117 0.000 0.627 307 A CB -0.918 18.111 19.000 0.049 0.000 0.815 307 A HN 1.018 nan 8.150 nan 0.000 0.443 308 A N -0.281 122.489 122.820 -0.084 0.000 1.877 308 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 308 A C 2.429 179.936 177.584 -0.129 0.000 1.186 308 A CA 1.956 53.948 52.037 -0.074 0.000 0.620 308 A CB -1.448 17.518 19.000 -0.056 0.000 0.822 308 A HN 0.732 nan 8.150 nan 0.000 0.443 309 G N -0.131 108.594 108.800 -0.125 0.000 2.440 309 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.218 309 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.218 309 G C 1.497 176.107 174.900 -0.483 0.000 1.154 309 G CA 1.291 46.334 45.100 -0.096 0.000 0.767 309 G HN 0.521 nan 8.290 nan 0.000 0.552 310 L N 0.119 120.820 121.223 -0.870 0.000 2.012 310 L HA -0.004 4.335 4.340 -0.000 0.000 0.210 310 L C 2.690 179.272 176.870 -0.481 0.000 1.073 310 L CA 2.558 56.728 54.840 -1.116 0.000 0.748 310 L CB -0.476 41.152 42.059 -0.718 0.000 0.891 310 L HN 0.285 nan 8.230 nan 0.000 0.431 311 M N -0.175 119.259 119.600 -0.277 0.000 2.080 311 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 311 M C 2.206 178.427 176.300 -0.132 0.000 1.068 311 M CA 2.228 57.437 55.300 -0.151 0.000 1.109 311 M CB -0.814 31.730 32.600 -0.094 0.000 1.342 311 M HN 0.305 nan 8.290 nan 0.000 0.405 312 A N -0.344 122.395 122.820 -0.135 0.000 1.933 312 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 312 A C 2.369 179.904 177.584 -0.082 0.000 1.175 312 A CA 2.034 54.013 52.037 -0.096 0.000 0.628 312 A CB -1.433 17.522 19.000 -0.075 0.000 0.814 312 A HN 0.672 nan 8.150 nan 0.000 0.444 313 A N -1.015 121.739 122.820 -0.109 0.000 1.933 313 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 313 A C 2.299 179.864 177.584 -0.032 0.000 1.175 313 A CA 2.270 54.284 52.037 -0.038 0.000 0.628 313 A CB -1.217 17.784 19.000 0.002 0.000 0.814 313 A HN 0.426 nan 8.150 nan 0.000 0.444 314 T N 0.146 114.658 114.554 -0.070 0.000 2.674 314 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 314 T C 1.962 176.649 174.700 -0.021 0.000 1.039 314 T CA 1.902 63.984 62.100 -0.031 0.000 1.150 314 T CB -0.330 68.516 68.868 -0.037 0.000 0.864 314 T HN 0.461 nan 8.240 nan 0.000 0.427 315 M N 0.468 120.045 119.600 -0.039 0.000 2.117 315 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 315 M C 2.443 178.723 176.300 -0.034 0.000 1.065 315 M CA 1.256 56.533 55.300 -0.038 0.000 1.114 315 M CB -0.547 32.018 32.600 -0.059 0.000 1.361 315 M HN 0.088 nan 8.290 nan 0.000 0.408 316 V N 0.501 120.396 119.914 -0.032 0.000 2.307 316 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 316 V C 2.078 178.169 176.094 -0.004 0.000 1.045 316 V CA 1.989 64.276 62.300 -0.021 0.000 1.024 316 V CB -0.778 31.037 31.823 -0.014 0.000 0.651 316 V HN 0.485 nan 8.190 nan 0.000 0.449 317 N N -0.055 118.650 118.700 0.008 0.000 2.148 317 N HA -0.132 4.607 4.740 -0.000 0.000 0.186 317 N C 1.872 177.392 175.510 0.017 0.000 1.031 317 N CA 1.390 54.452 53.050 0.019 0.000 0.848 317 N CB -0.162 38.347 38.487 0.037 0.000 1.005 317 N HN 0.317 nan 8.380 nan 0.000 0.427 318 Q N -0.428 119.383 119.800 0.017 0.000 2.230 318 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 318 Q C 1.890 177.897 176.000 0.011 0.000 0.963 318 Q CA 1.245 57.060 55.803 0.020 0.000 0.866 318 Q CB -0.770 27.985 28.738 0.028 0.000 0.931 318 Q HN 0.472 nan 8.270 nan 0.000 0.452 319 G N 0.112 108.913 108.800 0.001 0.000 2.418 319 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 319 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 319 G C 1.455 176.353 174.900 -0.005 0.000 1.158 319 G CA 0.861 45.958 45.100 -0.006 0.000 0.771 319 G HN 0.454 nan 8.290 nan 0.000 0.545 320 A N 1.058 123.876 122.820 -0.003 0.000 1.933 320 A HA 0.308 4.628 4.320 -0.000 0.000 0.218 320 A C 2.719 180.305 177.584 0.003 0.000 1.175 320 A CA 2.169 54.205 52.037 -0.002 0.000 0.628 320 A CB -0.619 18.381 19.000 -0.000 0.000 0.814 320 A HN 0.782 nan 8.150 nan 0.000 0.444 321 A N -1.840 120.985 122.820 0.008 0.000 2.119 321 A HA 0.126 4.445 4.320 -0.000 0.000 0.216 321 A C 1.145 178.736 177.584 0.011 0.000 1.152 321 A CA 0.593 52.636 52.037 0.011 0.000 0.708 321 A CB -0.188 18.822 19.000 0.017 0.000 0.805 321 A HN 0.363 nan 8.150 nan 0.000 0.460 322 R N -1.858 118.648 120.500 0.010 0.000 3.405 322 R HA -0.212 4.128 4.340 -0.000 0.000 0.258 322 R C -0.106 176.204 176.300 0.016 0.000 1.030 322 R CA 0.949 57.055 56.100 0.011 0.000 0.691 322 R CB -2.784 27.520 30.300 0.008 0.000 1.093 322 R HN 1.166 nan 8.270 nan 0.000 0.448 323 A N -1.234 121.598 122.820 0.021 0.000 2.429 323 A HA 0.733 5.053 4.320 -0.000 0.000 0.289 323 A C 0.677 178.282 177.584 0.035 0.000 1.043 323 A CA 0.086 52.139 52.037 0.026 0.000 0.722 323 A CB 1.625 20.639 19.000 0.024 0.000 1.243 323 A HN 0.212 nan 8.150 nan 0.000 0.415 324 A N 1.665 124.511 122.820 0.044 0.000 2.119 324 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 324 A C 1.874 179.494 177.584 0.061 0.000 1.152 324 A CA 1.383 53.456 52.037 0.059 0.000 0.708 324 A CB -0.421 18.625 19.000 0.077 0.000 0.805 324 A HN 1.009 nan 8.150 nan 0.000 0.460 325 Q N -0.588 119.238 119.800 0.044 0.000 2.135 325 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 325 Q C 1.705 177.725 176.000 0.034 0.000 0.981 325 Q CA 1.664 57.479 55.803 0.020 0.000 0.856 325 Q CB -0.917 27.820 28.738 -0.002 0.000 0.902 325 Q HN 0.392 nan 8.270 nan 0.000 0.425 326 G N 1.110 109.941 108.800 0.052 0.000 2.708 326 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.210 326 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.210 326 G C 1.323 176.240 174.900 0.029 0.000 1.141 326 G CA 0.419 45.548 45.100 0.048 0.000 0.788 326 G HN 0.275 nan 8.290 nan 0.000 0.531 327 V N 1.815 121.749 119.914 0.032 0.000 2.469 327 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 327 V C 3.111 179.218 176.094 0.023 0.000 1.064 327 V CA 2.980 65.319 62.300 0.065 0.000 1.066 327 V CB -0.392 31.517 31.823 0.142 0.000 0.667 327 V HN 0.569 nan 8.190 nan 0.000 0.461 328 S N -1.139 114.437 115.700 -0.208 0.000 2.382 328 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 328 S C 2.187 176.715 174.600 -0.120 0.000 1.027 328 S CA 1.930 59.894 58.200 -0.393 0.000 0.991 328 S CB -0.798 61.812 63.200 -0.983 0.000 0.823 328 S HN 0.621 nan 8.310 nan 0.000 0.469 329 S N 1.330 117.007 115.700 -0.038 0.000 2.355 329 S HA -0.104 4.365 4.470 -0.000 0.000 0.222 329 S C 1.977 176.670 174.600 0.156 0.000 1.031 329 S CA 1.842 60.104 58.200 0.104 0.000 0.993 329 S CB -1.213 62.061 63.200 0.123 0.000 0.859 329 S HN 0.731 nan 8.310 nan 0.000 0.453 330 T N 2.872 117.493 114.554 0.110 0.000 2.708 330 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 330 T C 1.741 176.506 174.700 0.108 0.000 1.037 330 T CA 1.474 63.649 62.100 0.126 0.000 1.146 330 T CB -0.468 68.447 68.868 0.079 0.000 0.865 330 T HN 0.316 nan 8.240 nan 0.000 0.435 331 L N 0.220 121.482 121.223 0.065 0.000 2.131 331 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 331 L C 2.385 179.265 176.870 0.017 0.000 1.092 331 L CA 0.875 55.748 54.840 0.057 0.000 0.759 331 L CB -0.437 41.681 42.059 0.098 0.000 0.903 331 L HN 0.255 nan 8.230 nan 0.000 0.435 332 L N -1.591 119.582 121.223 -0.085 0.000 2.022 332 L HA -0.192 4.148 4.340 -0.000 0.000 0.204 332 L C 2.332 178.983 176.870 -0.364 0.000 1.076 332 L CA 1.360 56.015 54.840 -0.308 0.000 0.749 332 L CB -0.189 41.529 42.059 -0.567 0.000 0.903 332 L HN 0.109 nan 8.230 nan 0.000 0.439 333 Y N -2.219 118.133 120.300 0.087 0.000 2.475 333 Y HA -0.213 4.336 4.550 -0.000 0.000 0.289 333 Y C 2.210 178.176 175.900 0.110 0.000 1.121 333 Y CA 0.995 59.145 58.100 0.083 0.000 1.257 333 Y CB -0.374 38.119 38.460 0.054 0.000 1.026 333 Y HN 0.231 nan 8.280 nan 0.000 0.555 334 Y N 1.483 121.839 120.300 0.093 0.000 2.114 334 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 334 Y C 2.069 177.994 175.900 0.042 0.000 1.165 334 Y CA 1.940 60.077 58.100 0.061 0.000 1.148 334 Y CB -0.409 38.065 38.460 0.024 0.000 0.972 334 Y HN 0.078 nan 8.280 nan 0.000 0.504 335 N N 0.166 118.958 118.700 0.153 0.000 2.171 335 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 335 N C 1.718 177.228 175.510 -0.000 0.000 1.021 335 N CA 1.474 54.552 53.050 0.047 0.000 0.854 335 N CB -0.645 37.883 38.487 0.068 0.000 0.994 335 N HN 0.603 nan 8.380 nan 0.000 0.426 336 D N 1.312 121.732 120.400 0.035 0.000 2.097 336 D HA -0.115 4.524 4.640 -0.000 0.000 0.195 336 D C 2.114 178.545 176.300 0.219 0.000 0.989 336 D CA 0.683 54.763 54.000 0.133 0.000 0.827 336 D CB 0.142 41.029 40.800 0.144 0.000 0.966 336 D HN 0.167 nan 8.370 nan 0.000 0.456 337 L N 0.688 122.008 121.223 0.162 0.000 2.056 337 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 337 L C 2.817 179.722 176.870 0.059 0.000 1.078 337 L CA 0.553 55.479 54.840 0.143 0.000 0.749 337 L CB -0.262 41.844 42.059 0.079 0.000 0.901 337 L HN 0.102 nan 8.230 nan 0.000 0.433 338 I N -0.387 120.127 120.570 -0.092 0.000 2.493 338 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 338 I C 2.322 178.441 176.117 0.004 0.000 1.160 338 I CA 1.170 62.410 61.300 -0.100 0.000 1.445 338 I CB 0.093 37.925 38.000 -0.278 0.000 1.086 338 I HN 0.314 nan 8.210 nan 0.000 0.433 339 E N 0.123 120.300 120.200 -0.038 0.000 2.072 339 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 339 E C 1.948 178.416 176.600 -0.220 0.000 0.985 339 E CA 1.323 57.630 56.400 -0.154 0.000 0.801 339 E CB -0.110 29.397 29.700 -0.323 0.000 0.750 339 E HN 0.487 nan 8.360 nan 0.000 0.452 340 F N 0.709 120.716 119.950 0.094 0.000 2.456 340 F HA -0.048 4.478 4.527 -0.000 0.000 0.298 340 F C 2.337 178.263 175.800 0.211 0.000 1.104 340 F CA 0.510 58.591 58.000 0.136 0.000 1.435 340 F CB 0.213 39.266 39.000 0.088 0.000 1.078 340 F HN -0.046 nan 8.300 nan 0.000 0.546 341 E N 0.319 120.665 120.200 0.244 0.000 2.208 341 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 341 E C 1.952 178.611 176.600 0.097 0.000 0.988 341 E CA 1.894 58.388 56.400 0.156 0.000 0.828 341 E CB -0.132 29.605 29.700 0.062 0.000 0.763 341 E HN 0.364 nan 8.360 nan 0.000 0.478 342 T N -5.812 108.799 114.554 0.095 0.000 2.964 342 T HA 0.317 4.667 4.350 -0.000 0.000 0.250 342 T C 1.578 176.342 174.700 0.107 0.000 0.982 342 T CA 0.415 62.559 62.100 0.074 0.000 0.959 342 T CB 0.343 69.129 68.868 -0.136 0.000 1.141 342 T HN 0.258 nan 8.240 nan 0.000 0.494 343 G N 1.617 110.473 108.800 0.093 0.000 2.148 343 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.254 343 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.254 343 G C -0.135 174.740 174.900 -0.041 0.000 0.981 343 G CA 0.491 45.618 45.100 0.044 0.000 0.670 343 G HN 0.665 nan 8.290 nan 0.000 0.528 344 L N 1.083 122.255 121.223 -0.085 0.000 2.322 344 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 344 L C -1.749 175.159 176.870 0.064 0.000 1.012 344 L CA -2.630 52.150 54.840 -0.100 0.000 0.815 344 L CB 1.937 43.724 42.059 -0.453 0.000 1.295 344 L HN -0.117 nan 8.230 nan 0.000 0.438 345 P HA 0.083 nan 4.420 nan 0.000 0.271 345 P C -0.649 176.770 177.300 0.198 0.000 1.218 345 P CA -0.357 62.850 63.100 0.179 0.000 0.780 345 P CB 0.940 32.830 31.700 0.316 0.000 0.901 346 S N 1.120 116.853 115.700 0.055 0.000 2.652 346 S HA 0.251 4.721 4.470 -0.000 0.000 0.267 346 S C 0.351 174.830 174.600 -0.201 0.000 1.201 346 S CA -0.770 57.412 58.200 -0.029 0.000 0.996 346 S CB -0.203 62.985 63.200 -0.020 0.000 1.054 346 S HN 0.248 nan 8.310 nan 0.000 0.561 347 V N 2.045 121.820 119.914 -0.232 0.000 2.599 347 V HA 0.130 4.250 4.120 -0.000 0.000 0.300 347 V C 0.717 176.533 176.094 -0.464 0.000 1.034 347 V CA 1.021 63.068 62.300 -0.421 0.000 1.115 347 V CB -0.297 31.349 31.823 -0.296 0.000 0.934 347 V HN 1.083 nan 8.190 nan 0.000 0.485 348 D N 3.741 123.680 120.400 -0.768 0.000 2.945 348 D HA -0.277 4.363 4.640 -0.000 0.000 0.225 348 D C 0.218 176.387 176.300 -0.218 0.000 1.158 348 D CA 0.964 54.614 54.000 -0.583 0.000 0.805 348 D CB -1.267 39.302 40.800 -0.386 0.000 1.098 348 D HN 0.693 nan 8.370 nan 0.000 0.426 349 F N -2.396 117.454 119.950 -0.166 0.000 3.091 349 F HA -0.228 4.299 4.527 -0.000 0.000 0.288 349 F C 1.742 177.506 175.800 -0.060 0.000 0.907 349 F CA 1.282 59.233 58.000 -0.082 0.000 1.028 349 F CB -1.472 37.486 39.000 -0.069 0.000 1.022 349 F HN 0.387 nan 8.300 nan 0.000 0.665 350 G N -0.972 107.855 108.800 0.044 0.000 2.213 350 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.236 350 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.236 350 G C 1.053 175.966 174.900 0.022 0.000 0.991 350 G CA 0.266 45.384 45.100 0.030 0.000 0.629 350 G HN 0.459 nan 8.290 nan 0.000 0.517 351 K N 0.236 120.651 120.400 0.024 0.000 2.217 351 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 351 K C 2.446 179.078 176.600 0.054 0.000 1.051 351 K CA 1.251 57.568 56.287 0.050 0.000 0.952 351 K CB 0.001 32.544 32.500 0.073 0.000 0.736 351 K HN 0.340 nan 8.250 nan 0.000 0.453 352 V N 1.669 121.595 119.914 0.020 0.000 2.307 352 V HA -0.239 3.880 4.120 -0.000 0.000 0.245 352 V C 2.304 178.418 176.094 0.035 0.000 1.045 352 V CA 1.782 64.105 62.300 0.039 0.000 1.024 352 V CB -0.401 31.434 31.823 0.019 0.000 0.651 352 V HN 0.378 nan 8.190 nan 0.000 0.449 353 E N 0.366 120.572 120.200 0.009 0.000 2.058 353 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 353 E C 2.264 178.859 176.600 -0.010 0.000 0.997 353 E CA 1.577 57.967 56.400 -0.016 0.000 0.801 353 E CB -0.465 29.218 29.700 -0.028 0.000 0.746 353 E HN 0.589 nan 8.360 nan 0.000 0.450 354 G N -0.352 108.452 108.800 0.007 0.000 2.421 354 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 354 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 354 G C 1.619 176.537 174.900 0.029 0.000 1.171 354 G CA 1.275 46.376 45.100 0.000 0.000 0.775 354 G HN 0.269 nan 8.290 nan 0.000 0.543 355 T N 1.777 116.380 114.554 0.082 0.000 2.699 355 T HA -0.089 4.260 4.350 -0.000 0.000 0.268 355 T C 2.772 177.576 174.700 0.172 0.000 1.036 355 T CA 1.703 63.898 62.100 0.159 0.000 1.147 355 T CB -0.391 68.576 68.868 0.165 0.000 0.862 355 T HN 0.383 nan 8.240 nan 0.000 0.446 356 A N 0.757 123.657 122.820 0.132 0.000 1.930 356 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 356 A C 2.584 180.211 177.584 0.072 0.000 1.175 356 A CA 1.148 53.267 52.037 0.137 0.000 0.627 356 A CB -0.905 18.120 19.000 0.041 0.000 0.815 356 A HN 0.361 nan 8.150 nan 0.000 0.443 357 V N -0.131 119.804 119.914 0.034 0.000 2.261 357 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 357 V C 2.823 178.989 176.094 0.120 0.000 1.047 357 V CA 2.166 64.479 62.300 0.022 0.000 1.015 357 V CB -1.395 30.419 31.823 -0.015 0.000 0.642 357 V HN 0.596 nan 8.190 nan 0.000 0.446 358 G N -1.536 107.375 108.800 0.186 0.000 2.408 358 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 358 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 358 G C 1.648 176.834 174.900 0.476 0.000 1.150 358 G CA 0.831 46.150 45.100 0.366 0.000 0.776 358 G HN 0.521 nan 8.290 nan 0.000 0.542 359 F N 1.699 121.719 119.950 0.117 0.000 2.134 359 F HA -0.105 4.421 4.527 -0.000 0.000 0.299 359 F C 2.883 178.703 175.800 0.033 0.000 1.097 359 F CA 1.345 59.296 58.000 -0.081 0.000 1.264 359 F CB 0.125 38.978 39.000 -0.245 0.000 1.001 359 F HN 0.165 nan 8.300 nan 0.000 0.479 360 S N 0.916 116.573 115.700 -0.071 0.000 2.359 360 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 360 S C 1.645 176.354 174.600 0.181 0.000 1.035 360 S CA 1.593 59.755 58.200 -0.065 0.000 1.018 360 S CB -0.854 62.292 63.200 -0.091 0.000 0.876 360 S HN 0.563 nan 8.310 nan 0.000 0.448 361 F N 1.683 121.649 119.950 0.026 0.000 2.095 361 F HA -0.045 4.481 4.527 -0.000 0.000 0.298 361 F C 1.413 177.231 175.800 0.030 0.000 1.104 361 F CA 1.134 59.117 58.000 -0.029 0.000 1.232 361 F CB -0.685 38.214 39.000 -0.169 0.000 0.987 361 F HN 0.178 nan 8.300 nan 0.000 0.475 362 F N 0.149 120.079 119.950 -0.034 0.000 2.769 362 F HA 0.067 4.594 4.527 -0.000 0.000 0.304 362 F C 1.752 177.658 175.800 0.176 0.000 1.158 362 F CA 0.477 58.450 58.000 -0.046 0.000 1.398 362 F CB -0.320 38.770 39.000 0.149 0.000 1.094 362 F HN 0.133 nan 8.300 nan 0.000 0.553 363 S N -2.669 113.180 115.700 0.249 0.000 2.701 363 S HA 0.145 4.615 4.470 -0.000 0.000 0.242 363 S C 0.111 174.597 174.600 -0.191 0.000 1.025 363 S CA -0.233 58.025 58.200 0.095 0.000 1.016 363 S CB -0.365 62.840 63.200 0.008 0.000 0.977 363 S HN 0.386 nan 8.310 nan 0.000 0.546 364 H N 1.481 120.553 119.070 0.004 0.000 2.985 364 H HA 0.475 5.031 4.556 -0.000 0.000 0.246 364 H C 0.146 175.468 175.328 -0.009 0.000 1.181 364 H CA 0.092 56.142 56.048 0.004 0.000 0.972 364 H CB 0.756 30.526 29.762 0.013 0.000 2.016 364 H HN 0.473 nan 8.280 nan 0.000 0.672 365 S N -0.295 115.410 115.700 0.008 0.000 2.720 365 S HA 0.312 4.782 4.470 -0.000 0.000 0.287 365 S C 0.912 175.433 174.600 -0.132 0.000 1.168 365 S CA -0.832 57.335 58.200 -0.056 0.000 0.832 365 S CB 0.910 64.023 63.200 -0.144 0.000 1.166 365 S HN 0.260 nan 8.310 nan 0.000 0.493 366 I N -1.922 118.474 120.570 -0.291 0.000 3.251 366 I HA 0.193 4.363 4.170 -0.000 0.000 0.277 366 I C 1.110 177.042 176.117 -0.308 0.000 1.268 366 I CA 0.497 61.589 61.300 -0.347 0.000 1.449 366 I CB -0.467 37.249 38.000 -0.474 0.000 1.083 366 I HN 0.632 nan 8.210 nan 0.000 0.464 367 Y N 2.368 122.643 120.300 -0.041 0.000 2.490 367 Y HA 0.464 5.014 4.550 -0.000 0.000 0.285 367 Y C 1.547 177.586 175.900 0.232 0.000 1.117 367 Y CA 0.531 58.682 58.100 0.085 0.000 1.262 367 Y CB 0.259 38.754 38.460 0.058 0.000 1.043 367 Y HN 0.389 nan 8.280 nan 0.000 0.553 368 G N -2.001 107.019 108.800 0.367 0.000 2.367 368 G HA2 0.395 4.355 3.960 -0.000 0.000 0.272 368 G HA3 0.395 4.355 3.960 -0.000 0.000 0.272 368 G C 0.047 175.106 174.900 0.265 0.000 1.271 368 G CA -0.188 45.076 45.100 0.273 0.000 0.893 368 G HN 0.581 nan 8.290 nan 0.000 0.485 369 G N -1.124 107.739 108.800 0.106 0.000 2.556 369 G HA2 0.472 4.432 3.960 -0.000 0.000 0.283 369 G HA3 0.472 4.432 3.960 -0.000 0.000 0.283 369 G C 1.419 176.254 174.900 -0.107 0.000 1.177 369 G CA 1.664 46.801 45.100 0.062 0.000 0.978 369 G HN 3.017 nan 8.290 nan 0.000 0.554 370 G N -2.422 106.403 108.800 0.041 0.000 2.356 370 G HA2 0.640 4.600 3.960 -0.000 0.000 0.266 370 G HA3 0.640 4.600 3.960 -0.000 0.000 0.266 370 G C 0.441 175.441 174.900 0.166 0.000 1.312 370 G CA 0.751 45.830 45.100 -0.035 0.000 0.922 370 G HN 2.285 nan 8.290 nan 0.000 0.480 371 G N -0.302 108.578 108.800 0.134 0.000 2.651 371 G HA2 0.507 4.467 3.960 -0.000 0.000 0.260 371 G HA3 0.507 4.467 3.960 -0.000 0.000 0.260 371 G C -0.980 174.158 174.900 0.397 0.000 1.216 371 G CA -0.138 45.094 45.100 0.220 0.000 0.913 371 G HN 0.419 nan 8.290 nan 0.000 0.535 372 P HA -0.072 nan 4.420 nan 0.000 0.218 372 P C 1.938 179.449 177.300 0.353 0.000 1.148 372 P CA 1.651 65.058 63.100 0.511 0.000 0.822 372 P CB 0.112 32.029 31.700 0.362 0.000 0.784 373 G N 0.016 108.935 108.800 0.198 0.000 2.534 373 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.217 373 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.217 373 G C 1.137 176.040 174.900 0.006 0.000 1.128 373 G CA 0.475 45.630 45.100 0.092 0.000 0.784 373 G HN 0.349 nan 8.290 nan 0.000 0.542 374 I N -3.012 117.528 120.570 -0.050 0.000 3.728 374 I HA 0.441 4.611 4.170 -0.000 0.000 0.307 374 I C 0.364 176.281 176.117 -0.333 0.000 1.276 374 I CA -1.631 59.531 61.300 -0.230 0.000 1.285 374 I CB -0.618 37.199 38.000 -0.306 0.000 1.038 374 I HN -0.129 nan 8.210 nan 0.000 0.445 375 F N 2.839 122.693 119.950 -0.161 0.000 2.390 375 F HA 0.481 5.008 4.527 -0.000 0.000 0.307 375 F C 0.679 176.379 175.800 -0.166 0.000 1.227 375 F CA -0.039 57.810 58.000 -0.252 0.000 1.179 375 F CB 0.315 39.035 39.000 -0.467 0.000 1.280 375 F HN 0.338 nan 8.300 nan 0.000 0.548 376 N N -2.269 116.475 118.700 0.074 0.000 3.545 376 N HA 0.291 5.031 4.740 -0.000 0.000 0.227 376 N C -0.041 175.486 175.510 0.029 0.000 1.380 376 N CA -0.470 52.584 53.050 0.008 0.000 0.892 376 N CB 0.592 39.064 38.487 -0.024 0.000 1.441 376 N HN 0.537 nan 8.380 nan 0.000 0.497 377 G N -0.696 108.099 108.800 -0.009 0.000 2.559 377 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 377 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 377 G C 0.803 175.763 174.900 0.099 0.000 1.126 377 G CA 0.900 45.998 45.100 -0.003 0.000 0.778 377 G HN 0.698 nan 8.290 nan 0.000 0.543 378 N N -0.695 118.079 118.700 0.124 0.000 2.353 378 N HA -0.026 4.714 4.740 -0.000 0.000 0.185 378 N C 0.511 176.057 175.510 0.061 0.000 1.098 378 N CA -0.346 52.809 53.050 0.175 0.000 0.872 378 N CB -0.117 38.441 38.487 0.119 0.000 0.970 378 N HN 0.237 nan 8.380 nan 0.000 0.467 379 H N 0.553 119.614 119.070 -0.014 0.000 2.732 379 H HA -0.005 4.551 4.556 -0.000 0.000 0.351 379 H C 1.255 176.561 175.328 -0.036 0.000 1.090 379 H CA 0.034 56.063 56.048 -0.033 0.000 1.431 379 H CB 0.908 30.689 29.762 0.031 0.000 1.447 379 H HN 0.096 nan 8.280 nan 0.000 0.582 380 I N 5.205 125.787 120.570 0.020 0.000 2.423 380 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 380 I C 1.950 178.222 176.117 0.257 0.000 1.151 380 I CA 1.067 62.408 61.300 0.067 0.000 1.421 380 I CB -0.231 37.755 38.000 -0.022 0.000 1.079 380 I HN 0.471 nan 8.210 nan 0.000 0.431 381 V N 0.043 120.221 119.914 0.441 0.000 2.453 381 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 381 V C 1.885 178.167 176.094 0.314 0.000 1.048 381 V CA 2.006 64.522 62.300 0.360 0.000 1.049 381 V CB -1.191 30.793 31.823 0.268 0.000 0.672 381 V HN 0.674 nan 8.190 nan 0.000 0.457 382 T N -1.623 113.017 114.554 0.145 0.000 3.182 382 T HA 0.148 4.498 4.350 -0.000 0.000 0.277 382 T C 1.347 176.017 174.700 -0.049 0.000 1.013 382 T CA -0.233 61.865 62.100 -0.002 0.000 0.900 382 T CB -0.109 68.624 68.868 -0.225 0.000 1.098 382 T HN 0.615 nan 8.240 nan 0.000 0.543 383 R N 0.108 120.484 120.500 -0.207 0.000 2.276 383 R HA 0.158 4.497 4.340 -0.000 0.000 0.196 383 R C 1.502 177.670 176.300 -0.220 0.000 0.961 383 R CA 0.265 56.260 56.100 -0.175 0.000 1.024 383 R CB -0.619 29.627 30.300 -0.090 0.000 0.940 383 R HN 0.414 nan 8.270 nan 0.000 0.480 384 H N 0.827 119.958 119.070 0.101 0.000 2.363 384 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 384 H C 0.677 176.056 175.328 0.084 0.000 1.074 384 H CA 1.006 57.111 56.048 0.094 0.000 1.354 384 H CB -0.090 29.721 29.762 0.082 0.000 1.397 384 H HN 0.153 nan 8.280 nan 0.000 0.516 385 S N 1.622 117.421 115.700 0.167 0.000 2.549 385 S HA 0.046 4.516 4.470 -0.000 0.000 0.279 385 S C 0.529 175.210 174.600 0.136 0.000 1.321 385 S CA -0.636 57.656 58.200 0.154 0.000 1.054 385 S CB 0.494 63.786 63.200 0.154 0.000 0.899 385 S HN 0.075 nan 8.310 nan 0.000 0.497 386 K N 3.634 124.158 120.400 0.208 0.000 2.518 386 K HA 0.282 4.602 4.320 -0.000 0.000 0.244 386 K C 1.083 177.757 176.600 0.125 0.000 1.232 386 K CA 0.445 56.839 56.287 0.178 0.000 1.189 386 K CB -0.310 32.341 32.500 0.253 0.000 1.737 386 K HN 1.023 nan 8.250 nan 0.000 0.333 387 G N 0.464 109.249 108.800 -0.025 0.000 2.179 387 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 387 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 387 G C 0.447 175.147 174.900 -0.334 0.000 0.990 387 G CA -0.423 44.543 45.100 -0.223 0.000 0.646 387 G HN 0.419 nan 8.290 nan 0.000 0.517 388 F N 0.681 120.609 119.950 -0.037 0.000 2.695 388 F HA 0.607 5.134 4.527 -0.000 0.000 0.303 388 F C 2.239 178.002 175.800 -0.063 0.000 1.091 388 F CA 1.035 58.999 58.000 -0.061 0.000 1.300 388 F CB 0.412 39.358 39.000 -0.091 0.000 1.071 388 F HN 0.332 nan 8.300 nan 0.000 0.578 389 A N -0.153 122.710 122.820 0.071 0.000 1.988 389 A HA 0.169 4.489 4.320 -0.000 0.000 0.201 389 A C 1.985 179.545 177.584 -0.040 0.000 1.410 389 A CA 0.238 52.288 52.037 0.023 0.000 0.832 389 A CB -0.378 18.636 19.000 0.022 0.000 0.981 389 A HN 0.079 nan 8.150 nan 0.000 0.492 390 I N 0.829 121.355 120.570 -0.074 0.000 2.335 390 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 390 I C -0.799 175.275 176.117 -0.072 0.000 1.129 390 I CA 1.470 62.709 61.300 -0.102 0.000 1.402 390 I CB -1.922 36.016 38.000 -0.103 0.000 1.069 390 I HN 0.159 nan 8.210 nan 0.000 0.424 391 P HA -0.062 nan 4.420 nan 0.000 0.218 391 P C 1.984 179.265 177.300 -0.032 0.000 1.149 391 P CA 1.200 64.270 63.100 -0.050 0.000 0.817 391 P CB -0.050 31.614 31.700 -0.060 0.000 0.785 392 C N -1.455 117.829 119.300 -0.027 0.000 2.440 392 C HA -0.061 4.398 4.460 -0.000 0.000 0.278 392 C C 2.707 177.706 174.990 0.016 0.000 1.295 392 C CA 0.569 59.580 59.018 -0.012 0.000 1.738 392 C CB -1.511 26.220 27.740 -0.014 0.000 1.987 392 C HN 0.114 nan 8.230 nan 0.000 0.492 393 V N 1.749 121.670 119.914 0.013 0.000 2.343 393 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 393 V C 2.769 178.882 176.094 0.032 0.000 1.051 393 V CA 2.244 64.568 62.300 0.040 0.000 1.036 393 V CB -1.372 30.422 31.823 -0.048 0.000 0.654 393 V HN 0.590 nan 8.190 nan 0.000 0.451 394 A N 0.169 122.990 122.820 0.001 0.000 1.902 394 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 394 A C 2.460 180.053 177.584 0.015 0.000 1.181 394 A CA 2.209 54.249 52.037 0.006 0.000 0.623 394 A CB -0.865 18.128 19.000 -0.010 0.000 0.818 394 A HN 0.581 nan 8.150 nan 0.000 0.443 395 A N -0.096 122.729 122.820 0.009 0.000 1.883 395 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 395 A C 2.536 180.131 177.584 0.019 0.000 1.186 395 A CA 2.395 54.437 52.037 0.009 0.000 0.624 395 A CB -1.113 17.885 19.000 -0.004 0.000 0.822 395 A HN 1.119 nan 8.150 nan 0.000 0.444 396 A N -1.219 121.620 122.820 0.031 0.000 1.902 396 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 396 A C 2.178 179.791 177.584 0.048 0.000 1.181 396 A CA 2.000 54.063 52.037 0.043 0.000 0.623 396 A CB -0.464 18.578 19.000 0.068 0.000 0.818 396 A HN 0.421 nan 8.150 nan 0.000 0.443 397 M N -0.448 119.185 119.600 0.056 0.000 2.229 397 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 397 M C 2.473 178.798 176.300 0.041 0.000 1.063 397 M CA 1.364 56.698 55.300 0.055 0.000 1.114 397 M CB -1.446 31.191 32.600 0.061 0.000 1.387 397 M HN 0.498 nan 8.290 nan 0.000 0.420 398 A N -0.019 122.821 122.820 0.033 0.000 1.940 398 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 398 A C 2.177 179.775 177.584 0.024 0.000 1.176 398 A CA 1.304 53.358 52.037 0.029 0.000 0.631 398 A CB -0.831 18.184 19.000 0.025 0.000 0.814 398 A HN 0.491 nan 8.150 nan 0.000 0.446 399 L N -0.178 121.058 121.223 0.022 0.000 2.554 399 L HA 0.027 4.367 4.340 -0.000 0.000 0.226 399 L C 0.698 177.580 176.870 0.019 0.000 1.137 399 L CA -0.081 54.769 54.840 0.016 0.000 0.863 399 L CB -0.126 41.940 42.059 0.011 0.000 0.985 399 L HN 0.378 nan 8.230 nan 0.000 0.451 400 D N 0.697 121.112 120.400 0.026 0.000 2.417 400 D HA 0.057 4.697 4.640 -0.000 0.000 0.250 400 D C 0.630 176.942 176.300 0.020 0.000 1.166 400 D CA 0.220 54.236 54.000 0.026 0.000 0.881 400 D CB 1.891 42.712 40.800 0.035 0.000 1.164 400 D HN 0.132 nan 8.370 nan 0.000 0.467 401 A N 2.656 125.485 122.820 0.016 0.000 2.275 401 A HA 0.381 4.701 4.320 -0.000 0.000 0.212 401 A C 1.201 178.790 177.584 0.009 0.000 1.201 401 A CA 0.577 52.621 52.037 0.011 0.000 0.843 401 A CB 0.291 19.296 19.000 0.009 0.000 0.873 401 A HN 0.762 nan 8.150 nan 0.000 0.492 402 G N -1.080 107.725 108.800 0.010 0.000 2.223 402 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.200 402 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.200 402 G C 0.541 175.441 174.900 0.001 0.000 1.061 402 G CA 0.635 45.737 45.100 0.003 0.000 0.790 402 G HN 0.889 nan 8.290 nan 0.000 0.498 403 T N -2.703 111.855 114.554 0.008 0.000 3.081 403 T HA 0.303 4.653 4.350 -0.000 0.000 0.250 403 T C 0.678 175.382 174.700 0.006 0.000 1.100 403 T CA 0.371 62.475 62.100 0.007 0.000 1.038 403 T CB 0.441 69.317 68.868 0.013 0.000 0.962 403 T HN 0.214 nan 8.240 nan 0.000 0.516 404 Q N 0.727 120.532 119.800 0.009 0.000 2.257 404 Q HA 0.410 4.750 4.340 -0.000 0.000 0.255 404 Q C 0.772 176.755 176.000 -0.028 0.000 0.920 404 Q CA -0.549 55.266 55.803 0.019 0.000 0.927 404 Q CB 1.817 30.586 28.738 0.052 0.000 1.229 404 Q HN 0.210 nan 8.270 nan 0.000 0.433 405 M N 0.901 120.465 119.600 -0.060 0.000 2.123 405 M HA -0.001 4.479 4.480 -0.000 0.000 0.263 405 M C 0.552 176.598 176.300 -0.423 0.000 1.069 405 M CA 1.334 56.481 55.300 -0.255 0.000 1.133 405 M CB -0.255 32.162 32.600 -0.305 0.000 1.356 405 M HN 0.444 nan 8.290 nan 0.000 0.415 406 F N 1.602 121.552 119.950 -0.000 0.000 2.560 406 F HA 0.168 4.694 4.527 -0.000 0.000 0.338 406 F C 1.151 176.952 175.800 0.003 0.000 1.201 406 F CA -0.795 57.202 58.000 -0.004 0.000 1.291 406 F CB -0.346 38.643 39.000 -0.017 0.000 1.627 406 F HN 0.011 nan 8.300 nan 0.000 0.588 407 S N 0.125 115.859 115.700 0.057 0.000 2.655 407 S HA 0.338 4.808 4.470 -0.000 0.000 0.265 407 S C -1.791 172.848 174.600 0.066 0.000 1.240 407 S CA -1.186 57.046 58.200 0.053 0.000 0.986 407 S CB 1.104 64.312 63.200 0.014 0.000 0.985 407 S HN 0.086 nan 8.310 nan 0.000 0.562 408 P HA -0.005 nan 4.420 nan 0.000 0.218 408 P C 0.863 178.199 177.300 0.059 0.000 1.149 408 P CA 1.056 64.197 63.100 0.069 0.000 0.817 408 P CB -0.080 31.657 31.700 0.062 0.000 0.785 409 E N -0.147 120.075 120.200 0.037 0.000 2.153 409 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 409 E C 2.106 178.720 176.600 0.024 0.000 0.988 409 E CA 1.528 57.943 56.400 0.025 0.000 0.811 409 E CB -1.011 28.696 29.700 0.010 0.000 0.746 409 E HN 0.189 nan 8.360 nan 0.000 0.466 410 A N 0.251 123.084 122.820 0.021 0.000 1.930 410 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 410 A C 2.319 179.948 177.584 0.076 0.000 1.176 410 A CA 1.799 53.849 52.037 0.022 0.000 0.632 410 A CB -0.580 18.399 19.000 -0.034 0.000 0.819 410 A HN 0.375 nan 8.150 nan 0.000 0.445 411 T N -5.167 109.450 114.554 0.105 0.000 3.014 411 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 411 T C 0.934 175.728 174.700 0.157 0.000 1.060 411 T CA 1.009 63.189 62.100 0.133 0.000 1.040 411 T CB 0.241 69.183 68.868 0.123 0.000 0.971 411 T HN 0.156 nan 8.240 nan 0.000 0.497 412 S N 0.208 115.984 115.700 0.127 0.000 3.031 412 S HA 0.421 4.891 4.470 -0.000 0.000 0.253 412 S C 1.734 176.355 174.600 0.036 0.000 0.996 412 S CA -0.215 58.054 58.200 0.116 0.000 1.098 412 S CB 0.521 63.861 63.200 0.233 0.000 1.042 412 S HN 0.580 nan 8.310 nan 0.000 0.593 413 G N 2.033 110.856 108.800 0.037 0.000 2.418 413 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 413 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 413 G C 1.323 176.236 174.900 0.022 0.000 1.158 413 G CA 0.835 45.952 45.100 0.029 0.000 0.771 413 G HN 0.458 nan 8.290 nan 0.000 0.545 414 L N 0.784 122.013 121.223 0.012 0.000 2.056 414 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 414 L C 2.543 179.439 176.870 0.043 0.000 1.078 414 L CA 1.191 56.042 54.840 0.019 0.000 0.749 414 L CB -0.339 41.725 42.059 0.008 0.000 0.901 414 L HN 0.086 nan 8.230 nan 0.000 0.433 415 I N 0.062 120.613 120.570 -0.032 0.000 2.208 415 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 415 I C 2.501 178.673 176.117 0.092 0.000 1.097 415 I CA 1.489 62.758 61.300 -0.050 0.000 1.363 415 I CB -1.278 36.441 38.000 -0.468 0.000 1.051 415 I HN 0.455 nan 8.210 nan 0.000 0.413 416 K N 1.055 121.483 120.400 0.047 0.000 2.009 416 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 416 K C 2.130 178.787 176.600 0.095 0.000 1.049 416 K CA 2.058 58.390 56.287 0.075 0.000 0.929 416 K CB -0.142 32.390 32.500 0.053 0.000 0.714 416 K HN 0.301 nan 8.250 nan 0.000 0.440 417 E N -0.230 120.015 120.200 0.075 0.000 2.110 417 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 417 E C 1.785 178.423 176.600 0.063 0.000 0.988 417 E CA 1.219 57.653 56.400 0.057 0.000 0.804 417 E CB 0.260 29.982 29.700 0.037 0.000 0.745 417 E HN 0.179 nan 8.360 nan 0.000 0.458 418 V N -0.273 119.700 119.914 0.099 0.000 2.436 418 V HA -0.095 4.025 4.120 -0.000 0.000 0.240 418 V C 1.751 177.868 176.094 0.039 0.000 1.040 418 V CA 1.131 63.455 62.300 0.039 0.000 1.052 418 V CB -0.405 31.429 31.823 0.017 0.000 0.707 418 V HN 0.242 nan 8.190 nan 0.000 0.469 419 F N 1.424 121.410 119.950 0.059 0.000 2.325 419 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 419 F C 2.681 178.583 175.800 0.171 0.000 1.090 419 F CA 1.280 59.383 58.000 0.171 0.000 1.392 419 F CB -0.630 38.444 39.000 0.123 0.000 1.053 419 F HN 0.250 nan 8.300 nan 0.000 0.521 420 S N -0.781 115.064 115.700 0.242 0.000 2.507 420 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 420 S C 1.735 176.381 174.600 0.076 0.000 0.988 420 S CA 0.529 58.822 58.200 0.155 0.000 0.944 420 S CB -0.347 62.920 63.200 0.111 0.000 0.762 420 S HN 0.314 nan 8.310 nan 0.000 0.526 421 Q N 1.051 120.870 119.800 0.031 0.000 2.291 421 Q HA 0.155 4.495 4.340 -0.000 0.000 0.205 421 Q C 0.414 176.353 176.000 -0.100 0.000 0.970 421 Q CA 0.451 56.234 55.803 -0.034 0.000 0.876 421 Q CB -0.585 28.118 28.738 -0.059 0.000 0.935 421 Q HN 0.512 nan 8.270 nan 0.000 0.455 422 V N 3.308 123.123 119.914 -0.165 0.000 2.405 422 V HA -0.007 4.113 4.120 -0.000 0.000 0.264 422 V C 0.923 176.836 176.094 -0.301 0.000 1.048 422 V CA -0.193 61.871 62.300 -0.394 0.000 0.966 422 V CB 0.970 32.233 31.823 -0.934 0.000 1.015 422 V HN 0.110 nan 8.190 nan 0.000 0.477 423 D N 3.880 124.129 120.400 -0.253 0.000 2.133 423 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 423 D C 1.755 177.968 176.300 -0.146 0.000 0.997 423 D CA 1.526 55.453 54.000 -0.121 0.000 0.840 423 D CB 0.188 40.943 40.800 -0.075 0.000 0.947 423 D HN 0.752 nan 8.370 nan 0.000 0.452 424 E N -0.245 119.689 120.200 -0.444 0.000 2.418 424 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 424 E C 1.546 178.201 176.600 0.091 0.000 1.026 424 E CA 0.325 56.522 56.400 -0.339 0.000 0.862 424 E CB -0.226 29.183 29.700 -0.484 0.000 0.799 424 E HN 0.286 nan 8.360 nan 0.000 0.518 425 F N 0.202 120.136 119.950 -0.026 0.000 2.387 425 F HA 0.227 4.754 4.527 -0.000 0.000 0.294 425 F C 2.209 178.043 175.800 0.056 0.000 1.093 425 F CA 0.394 58.413 58.000 0.032 0.000 1.420 425 F CB -0.485 38.561 39.000 0.077 0.000 1.086 425 F HN -0.016 nan 8.300 nan 0.000 0.531 426 R N 0.629 121.266 120.500 0.228 0.000 2.093 426 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 426 R C 0.048 176.437 176.300 0.149 0.000 1.101 426 R CA 1.144 57.344 56.100 0.166 0.000 0.979 426 R CB 0.054 30.425 30.300 0.119 0.000 0.877 426 R HN 0.193 nan 8.270 nan 0.000 0.441 427 E N 0.251 120.562 120.200 0.185 0.000 3.896 427 E HA 0.144 4.494 4.350 -0.000 0.000 0.217 427 E C -2.147 174.605 176.600 0.253 0.000 1.150 427 E CA -1.519 54.990 56.400 0.182 0.000 1.338 427 E CB 1.735 31.535 29.700 0.168 0.000 1.242 427 E HN 0.319 nan 8.360 nan 0.000 0.435 428 P HA -0.161 nan 4.420 nan 0.000 0.219 428 P C 1.515 178.910 177.300 0.158 0.000 1.150 428 P CA 0.501 63.733 63.100 0.221 0.000 0.814 428 P CB 0.476 32.265 31.700 0.148 0.000 0.787 429 L N 1.045 122.320 121.223 0.087 0.000 2.012 429 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 429 L C 2.694 179.561 176.870 -0.005 0.000 1.073 429 L CA 2.067 56.929 54.840 0.037 0.000 0.748 429 L CB -1.281 40.792 42.059 0.023 0.000 0.891 429 L HN -0.157 nan 8.230 nan 0.000 0.431 430 K N -1.564 118.800 120.400 -0.060 0.000 2.044 430 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 430 K C 2.136 178.570 176.600 -0.277 0.000 1.049 430 K CA 2.344 58.500 56.287 -0.218 0.000 0.927 430 K CB -0.504 31.784 32.500 -0.352 0.000 0.713 430 K HN 0.424 nan 8.250 nan 0.000 0.443 431 Y N 0.277 120.573 120.300 -0.007 0.000 2.220 431 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 431 Y C 2.311 178.204 175.900 -0.012 0.000 1.129 431 Y CA 0.919 59.012 58.100 -0.010 0.000 1.161 431 Y CB -0.132 38.324 38.460 -0.006 0.000 0.997 431 Y HN -0.134 nan 8.280 nan 0.000 0.522 432 V N -1.036 118.950 119.914 0.121 0.000 2.358 432 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 432 V C 2.169 178.272 176.094 0.016 0.000 1.047 432 V CA 1.486 63.822 62.300 0.059 0.000 1.035 432 V CB -0.799 31.051 31.823 0.046 0.000 0.658 432 V HN 0.232 nan 8.190 nan 0.000 0.452 433 V N -0.089 119.819 119.914 -0.010 0.000 2.295 433 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 433 V C 2.446 178.516 176.094 -0.041 0.000 1.049 433 V CA 2.110 64.388 62.300 -0.035 0.000 1.024 433 V CB -0.647 31.142 31.823 -0.057 0.000 0.648 433 V HN 0.607 nan 8.190 nan 0.000 0.447 434 E N 0.169 120.339 120.200 -0.050 0.000 2.077 434 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 434 E C 2.320 178.914 176.600 -0.011 0.000 0.989 434 E CA 1.358 57.732 56.400 -0.044 0.000 0.800 434 E CB -0.311 29.350 29.700 -0.065 0.000 0.746 434 E HN 0.606 nan 8.360 nan 0.000 0.452 435 A N 1.393 124.222 122.820 0.015 0.000 1.930 435 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 435 A C 2.373 179.959 177.584 0.004 0.000 1.175 435 A CA 1.501 53.549 52.037 0.018 0.000 0.627 435 A CB -0.504 18.515 19.000 0.032 0.000 0.815 435 A HN 0.288 nan 8.150 nan 0.000 0.443 436 A N 0.089 122.908 122.820 -0.002 0.000 1.877 436 A HA 0.119 4.438 4.320 -0.000 0.000 0.216 436 A C 2.523 180.102 177.584 -0.009 0.000 1.186 436 A CA 2.200 54.234 52.037 -0.005 0.000 0.620 436 A CB -1.095 17.900 19.000 -0.009 0.000 0.822 436 A HN 1.071 nan 8.150 nan 0.000 0.443 437 A N -0.191 122.618 122.820 -0.019 0.000 1.908 437 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 437 A C 2.004 179.578 177.584 -0.016 0.000 1.181 437 A CA 2.103 54.126 52.037 -0.024 0.000 0.627 437 A CB -0.595 18.383 19.000 -0.037 0.000 0.818 437 A HN 0.684 nan 8.150 nan 0.000 0.445 438 E N 0.280 120.473 120.200 -0.012 0.000 2.153 438 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 438 E C 1.581 178.179 176.600 -0.004 0.000 0.988 438 E CA 1.508 57.904 56.400 -0.007 0.000 0.811 438 E CB -0.325 29.373 29.700 -0.002 0.000 0.746 438 E HN 0.792 nan 8.360 nan 0.000 0.466 439 I N -1.757 118.812 120.570 -0.002 0.000 3.928 439 I HA 0.155 4.325 4.170 -0.000 0.000 0.335 439 I C 1.793 177.911 176.117 0.003 0.000 1.325 439 I CA -0.154 61.147 61.300 0.000 0.000 1.107 439 I CB -0.011 37.990 38.000 0.001 0.000 1.014 439 I HN -0.041 nan 8.210 nan 0.000 0.400 440 K N 1.973 122.374 120.400 0.002 0.000 2.103 440 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 440 K C 0.912 177.517 176.600 0.008 0.000 1.048 440 K CA 2.373 58.663 56.287 0.006 0.000 0.930 440 K CB -0.688 31.813 32.500 0.002 0.000 0.716 440 K HN 0.518 nan 8.250 nan 0.000 0.444 441 N N 0.634 119.337 118.700 0.004 0.000 2.461 441 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 441 N C 0.410 175.923 175.510 0.005 0.000 1.134 441 N CA 0.268 53.321 53.050 0.005 0.000 0.878 441 N CB 0.363 38.852 38.487 0.002 0.000 0.972 441 N HN 0.421 nan 8.380 nan 0.000 0.456 442 E N 0.099 120.302 120.200 0.005 0.000 2.472 442 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 442 E C 0.330 176.933 176.600 0.005 0.000 1.033 442 E CA 0.028 56.430 56.400 0.004 0.000 0.886 442 E CB 0.702 30.403 29.700 0.002 0.000 0.944 442 E HN 0.242 nan 8.360 nan 0.000 0.492 443 I N 0.000 120.576 120.570 0.010 0.000 2.984 443 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 443 I CA 0.000 61.308 61.300 0.013 0.000 1.566 443 I CB 0.000 38.016 38.000 0.027 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494