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 1yp3_1_A DATA FIRST_RESID 10 DATA SEQUENCE QTCLDPDASR SVLGIILGGG AGTRLYPLTK KRAKPAVPLG ANYRLIDIPV DATA SEQUENCE SNCLNSNISK IYVLTQFNSA SLNRHLSRAY XXXXXXXXXE GFVEVLAAQQ DATA SEQUENCE SPENPDWFQG TADAVRQYLW LFEEHTVLEY LILAGDHLYR MDYEKFIQAH DATA SEQUENCE RETDADITVA ALPMDEKRAT AFGLMKIDEE GRIIEFAEKP QGEQLQAMKV DATA SEQUENCE DTTILGLDDK RAKEMPFIAS MGIYVISKDV MLNLLRDKFP GANDFGSEVI DATA SEQUENCE PGATSLGMRV QAYLYDGYWE DIGTIEAFYN ANLGITKKPV PDFSFYDRSA DATA SEQUENCE PIYTQPRYLP PSKMLDADVT DSVIGEGCVI KNCKIHHSVV GLRSCISEGA DATA SEQUENCE IIEDSLLMGA DYYETDADRK LLAAKGSVPI GIGKNCHIKR AIIDKNARIG DATA SEQUENCE DNVKIINKDN VQEAARETDG YFIKSGIVTV IKDALIPSGI II 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.011 176.000 0.018 0.000 1.003 10 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 10 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 11 T N -0.409 114.158 114.554 0.022 0.000 2.855 11 T HA 0.795 5.144 4.350 -0.001 0.000 0.281 11 T C 0.006 174.721 174.700 0.024 0.000 1.007 11 T CA -0.520 61.594 62.100 0.023 0.000 1.009 11 T CB 1.735 70.620 68.868 0.028 0.000 0.983 11 T HN 0.317 nan 8.240 nan 0.000 0.455 12 C N 1.992 121.304 119.300 0.021 0.000 2.971 12 C HA 0.666 5.126 4.460 -0.001 0.000 0.310 12 C C -0.035 174.966 174.990 0.018 0.000 1.285 12 C CA -1.409 57.621 59.018 0.020 0.000 1.593 12 C CB 0.531 28.280 27.740 0.016 0.000 2.076 12 C HN 0.934 nan 8.230 nan 0.000 0.472 13 L N 2.240 123.474 121.223 0.018 0.000 2.315 13 L HA 0.342 4.682 4.340 -0.001 0.000 0.283 13 L C -0.397 176.480 176.870 0.011 0.000 1.089 13 L CA 0.843 55.691 54.840 0.015 0.000 0.833 13 L CB 0.179 42.246 42.059 0.015 0.000 1.170 13 L HN 0.682 nan 8.230 nan 0.000 0.442 14 D N 5.858 126.264 120.400 0.010 0.000 2.469 14 D HA 0.341 4.981 4.640 -0.001 0.000 0.251 14 D C -2.055 174.250 176.300 0.008 0.000 1.173 14 D CA -1.263 52.742 54.000 0.009 0.000 0.882 14 D CB 1.711 42.517 40.800 0.009 0.000 1.129 14 D HN 0.249 nan 8.370 nan 0.000 0.549 15 P HA 0.155 nan 4.420 nan 0.000 0.272 15 P C -0.198 177.106 177.300 0.006 0.000 1.230 15 P CA -0.364 62.740 63.100 0.008 0.000 0.788 15 P CB 0.883 32.588 31.700 0.009 0.000 0.949 16 D N 0.250 120.654 120.400 0.006 0.000 2.423 16 D HA -0.005 4.634 4.640 -0.001 0.000 0.238 16 D C 1.095 177.395 176.300 -0.000 0.000 1.142 16 D CA -0.132 53.871 54.000 0.005 0.000 0.884 16 D CB 0.906 41.709 40.800 0.005 0.000 1.199 16 D HN 0.402 nan 8.370 nan 0.000 0.438 17 A N 2.471 125.292 122.820 0.001 0.000 1.917 17 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 17 A C 2.321 179.891 177.584 -0.023 0.000 1.182 17 A CA 2.330 54.363 52.037 -0.005 0.000 0.633 17 A CB -0.960 18.047 19.000 0.012 0.000 0.819 17 A HN 0.680 nan 8.150 nan 0.000 0.448 18 S N 0.163 115.848 115.700 -0.024 0.000 2.372 18 S HA -0.257 4.213 4.470 -0.001 0.000 0.227 18 S C 2.038 176.615 174.600 -0.038 0.000 1.044 18 S CA 1.930 60.105 58.200 -0.041 0.000 1.050 18 S CB -0.337 62.844 63.200 -0.030 0.000 0.901 18 S HN 0.789 nan 8.310 nan 0.000 0.447 19 R N 0.139 120.631 120.500 -0.014 0.000 2.362 19 R HA 0.259 4.599 4.340 -0.001 0.000 0.227 19 R C 1.409 177.715 176.300 0.010 0.000 0.905 19 R CA 0.884 56.986 56.100 0.004 0.000 1.067 19 R CB -0.120 30.190 30.300 0.018 0.000 1.078 19 R HN 0.458 nan 8.270 nan 0.000 0.516 20 S N -0.836 114.862 115.700 -0.005 0.000 2.666 20 S HA 0.273 4.743 4.470 -0.001 0.000 0.239 20 S C 0.053 174.639 174.600 -0.024 0.000 1.031 20 S CA -0.498 57.699 58.200 -0.005 0.000 1.015 20 S CB 0.881 64.079 63.200 -0.005 0.000 0.981 20 S HN 0.016 nan 8.310 nan 0.000 0.547 21 V N 1.965 121.857 119.914 -0.037 0.000 2.735 21 V HA 0.664 4.783 4.120 -0.001 0.000 0.310 21 V C -1.217 174.831 176.094 -0.076 0.000 1.061 21 V CA -0.833 61.434 62.300 -0.054 0.000 0.913 21 V CB 1.880 33.669 31.823 -0.058 0.000 1.005 21 V HN 0.459 nan 8.190 nan 0.000 0.428 22 L N 3.497 124.691 121.223 -0.048 0.000 2.356 22 L HA 0.878 5.218 4.340 -0.001 0.000 0.277 22 L C 0.390 177.162 176.870 -0.164 0.000 0.996 22 L CA 0.194 54.966 54.840 -0.114 0.000 0.822 22 L CB 1.534 43.592 42.059 -0.001 0.000 1.256 22 L HN 0.740 nan 8.230 nan 0.000 0.413 23 G N 6.093 114.737 108.800 -0.261 0.000 2.353 23 G HA2 0.527 4.486 3.960 -0.001 0.000 0.284 23 G HA3 0.527 4.486 3.960 -0.001 0.000 0.284 23 G C -0.638 174.095 174.900 -0.278 0.000 1.172 23 G CA -0.374 44.571 45.100 -0.258 0.000 0.854 23 G HN 0.469 nan 8.290 nan 0.000 0.485 24 I N 3.996 124.398 120.570 -0.279 0.000 2.437 24 I HA 0.279 4.449 4.170 -0.001 0.000 0.279 24 I C -0.084 175.913 176.117 -0.200 0.000 1.028 24 I CA -0.597 60.522 61.300 -0.301 0.000 1.142 24 I CB 1.194 38.903 38.000 -0.485 0.000 1.266 24 I HN 0.302 nan 8.210 nan 0.000 0.461 25 I N 6.068 126.552 120.570 -0.143 0.000 2.365 25 I HA 0.221 4.391 4.170 -0.001 0.000 0.291 25 I C 0.363 176.422 176.117 -0.097 0.000 1.004 25 I CA -0.554 60.677 61.300 -0.115 0.000 1.311 25 I CB 1.398 39.335 38.000 -0.104 0.000 1.401 25 I HN 0.318 nan 8.210 nan 0.000 0.491 26 L N 6.813 127.980 121.223 -0.093 0.000 2.423 26 L HA 0.217 4.556 4.340 -0.001 0.000 0.249 26 L C 1.720 178.539 176.870 -0.086 0.000 1.276 26 L CA -0.147 54.644 54.840 -0.082 0.000 1.199 26 L CB 0.058 42.075 42.059 -0.069 0.000 1.407 26 L HN 0.888 nan 8.230 nan 0.000 0.410 27 G N 1.296 110.043 108.800 -0.087 0.000 2.624 27 G HA2 0.032 3.992 3.960 -0.001 0.000 0.221 27 G HA3 0.032 3.992 3.960 -0.001 0.000 0.221 27 G C 0.749 175.585 174.900 -0.107 0.000 1.169 27 G CA 0.831 45.871 45.100 -0.099 0.000 0.771 27 G HN 0.741 nan 8.290 nan 0.000 0.598 28 G N -3.375 105.366 108.800 -0.098 0.000 2.356 28 G HA2 0.569 4.528 3.960 -0.001 0.000 0.300 28 G HA3 0.569 4.528 3.960 -0.001 0.000 0.300 28 G C -0.739 174.120 174.900 -0.069 0.000 1.331 28 G CA -0.077 44.973 45.100 -0.084 0.000 0.905 28 G HN 1.316 nan 8.290 nan 0.000 0.587 29 G N -1.838 106.940 108.800 -0.038 0.000 2.618 29 G HA2 0.779 4.739 3.960 -0.001 0.000 0.280 29 G HA3 0.779 4.739 3.960 -0.001 0.000 0.280 29 G C 0.594 175.500 174.900 0.009 0.000 1.458 29 G CA 1.763 46.843 45.100 -0.033 0.000 1.224 29 G HN 2.434 nan 8.290 nan 0.000 0.576 30 A N 1.591 124.523 122.820 0.188 0.000 2.624 30 A HA 0.205 4.525 4.320 -0.001 0.000 0.235 30 A C 2.554 180.219 177.584 0.134 0.000 0.588 30 A CA 2.261 54.301 52.037 0.005 0.000 1.172 30 A CB -1.541 17.346 19.000 -0.189 0.000 1.370 30 A HN 2.892 nan 8.150 nan 0.000 0.695 31 G N -1.986 106.885 108.800 0.118 0.000 2.176 31 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.252 31 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.252 31 G C 1.712 176.644 174.900 0.054 0.000 1.024 31 G CA 1.818 46.972 45.100 0.090 0.000 0.755 31 G HN 2.473 nan 8.290 nan 0.000 0.507 32 T N -1.281 113.273 114.554 0.000 0.000 2.624 32 T HA -0.225 4.125 4.350 -0.001 0.000 0.268 32 T C 2.231 176.925 174.700 -0.011 0.000 1.041 32 T CA 1.770 63.846 62.100 -0.039 0.000 1.159 32 T CB -0.320 68.521 68.868 -0.045 0.000 0.863 32 T HN 0.644 nan 8.240 nan 0.000 0.434 33 R N 0.573 121.072 120.500 -0.003 0.000 2.073 33 R HA 0.115 4.455 4.340 -0.001 0.000 0.234 33 R C 1.998 178.287 176.300 -0.018 0.000 1.134 33 R CA 1.086 57.184 56.100 -0.004 0.000 0.952 33 R CB -0.617 29.682 30.300 -0.002 0.000 0.850 33 R HN 0.284 nan 8.270 nan 0.000 0.433 34 L N 0.868 122.066 121.223 -0.042 0.000 2.672 34 L HA 0.147 4.486 4.340 -0.001 0.000 0.236 34 L C -0.315 176.473 176.870 -0.135 0.000 1.186 34 L CA -0.099 54.672 54.840 -0.116 0.000 0.977 34 L CB -0.799 41.147 42.059 -0.188 0.000 1.203 34 L HN 0.013 nan 8.230 nan 0.000 0.448 35 Y N 1.625 121.785 120.300 -0.233 0.000 2.397 35 Y HA 0.211 4.761 4.550 -0.001 0.000 0.335 35 Y C -1.090 174.520 175.900 -0.485 0.000 1.213 35 Y CA -1.272 56.622 58.100 -0.343 0.000 1.391 35 Y CB 0.825 39.066 38.460 -0.365 0.000 1.293 35 Y HN 0.138 nan 8.280 nan 0.000 0.557 36 P HA -0.059 nan 4.420 nan 0.000 0.245 36 P C 1.066 177.940 177.300 -0.710 0.000 1.212 36 P CA 0.897 63.236 63.100 -1.268 0.000 0.774 36 P CB 0.233 31.419 31.700 -0.858 0.000 0.999 37 L N 0.482 121.439 121.223 -0.444 0.000 2.127 37 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 37 L C 2.429 179.146 176.870 -0.255 0.000 1.089 37 L CA 2.275 56.926 54.840 -0.316 0.000 0.757 37 L CB -1.608 40.235 42.059 -0.358 0.000 0.899 37 L HN 0.128 nan 8.230 nan 0.000 0.434 38 T N -3.123 111.295 114.554 -0.225 0.000 3.085 38 T HA -0.115 4.234 4.350 -0.001 0.000 0.263 38 T C 1.000 175.714 174.700 0.024 0.000 1.127 38 T CA -0.152 61.925 62.100 -0.038 0.000 1.103 38 T CB -0.269 68.655 68.868 0.094 0.000 0.921 38 T HN 0.128 nan 8.240 nan 0.000 0.510 39 K N 2.682 122.954 120.400 -0.212 0.000 2.320 39 K HA -0.078 4.241 4.320 -0.001 0.000 0.269 39 K C -0.028 176.587 176.600 0.025 0.000 1.182 39 K CA 0.434 56.649 56.287 -0.120 0.000 1.190 39 K CB -0.416 31.875 32.500 -0.348 0.000 0.850 39 K HN 0.330 nan 8.250 nan 0.000 0.467 40 K N 0.981 121.457 120.400 0.127 0.000 3.209 40 K HA -0.256 4.064 4.320 -0.001 0.000 0.289 40 K C -0.247 176.488 176.600 0.224 0.000 1.191 40 K CA 1.074 57.466 56.287 0.175 0.000 0.851 40 K CB -1.072 31.483 32.500 0.092 0.000 1.242 40 K HN 0.699 nan 8.250 nan 0.000 0.480 41 R N 0.476 121.122 120.500 0.243 0.000 2.483 41 R HA 0.498 4.838 4.340 -0.001 0.000 0.303 41 R C -0.770 175.504 176.300 -0.043 0.000 0.987 41 R CA 0.004 56.151 56.100 0.077 0.000 0.881 41 R CB 1.428 31.723 30.300 -0.009 0.000 1.177 41 R HN 0.162 nan 8.270 nan 0.000 0.451 42 A N 3.913 126.496 122.820 -0.394 0.000 2.546 42 A HA 0.027 4.347 4.320 -0.001 0.000 0.243 42 A C 1.175 178.537 177.584 -0.369 0.000 1.063 42 A CA 0.110 51.650 52.037 -0.828 0.000 0.757 42 A CB 0.413 18.967 19.000 -0.744 0.000 0.991 42 A HN 1.057 nan 8.150 nan 0.000 0.503 43 K N 2.448 122.674 120.400 -0.291 0.000 2.052 43 K HA -0.186 4.134 4.320 -0.001 0.000 0.215 43 K C -0.934 175.574 176.600 -0.153 0.000 1.053 43 K CA 2.394 58.583 56.287 -0.164 0.000 0.934 43 K CB -0.953 31.476 32.500 -0.119 0.000 0.717 43 K HN 0.576 nan 8.250 nan 0.000 0.450 44 P HA -0.188 nan 4.420 nan 0.000 0.219 44 P C 0.270 177.507 177.300 -0.104 0.000 1.144 44 P CA 1.768 64.799 63.100 -0.115 0.000 0.806 44 P CB 0.011 31.642 31.700 -0.114 0.000 0.771 45 A N -1.589 121.153 122.820 -0.130 0.000 2.308 45 A HA 0.131 4.451 4.320 -0.001 0.000 0.217 45 A C 0.650 178.167 177.584 -0.111 0.000 1.216 45 A CA -0.050 51.910 52.037 -0.127 0.000 0.864 45 A CB -0.520 18.411 19.000 -0.116 0.000 0.902 45 A HN -0.036 nan 8.150 nan 0.000 0.499 46 V N 2.094 121.948 119.914 -0.101 0.000 2.540 46 V HA 0.069 4.188 4.120 -0.001 0.000 0.297 46 V C -2.236 173.860 176.094 0.002 0.000 1.024 46 V CA -0.975 61.272 62.300 -0.088 0.000 1.105 46 V CB 0.188 31.908 31.823 -0.171 0.000 0.938 46 V HN 0.253 nan 8.190 nan 0.000 0.482 47 P HA 0.116 nan 4.420 nan 0.000 0.264 47 P C -0.741 176.688 177.300 0.216 0.000 1.183 47 P CA 0.122 63.264 63.100 0.071 0.000 0.763 47 P CB 0.421 32.146 31.700 0.042 0.000 0.807 48 L N 2.758 124.074 121.223 0.155 0.000 2.436 48 L HA 0.629 4.969 4.340 -0.001 0.000 0.268 48 L C 0.528 177.425 176.870 0.044 0.000 0.974 48 L CA -0.052 54.882 54.840 0.155 0.000 0.826 48 L CB 1.268 43.455 42.059 0.214 0.000 1.291 48 L HN 0.596 nan 8.230 nan 0.000 0.406 49 G N 4.281 113.057 108.800 -0.041 0.000 2.421 49 G HA2 0.080 4.039 3.960 -0.001 0.000 0.300 49 G HA3 0.080 4.039 3.960 -0.001 0.000 0.300 49 G C 1.062 175.898 174.900 -0.107 0.000 0.974 49 G CA 1.281 46.310 45.100 -0.119 0.000 1.062 49 G HN 2.269 nan 8.290 nan 0.000 0.514 50 A N -1.183 121.591 122.820 -0.078 0.000 2.070 50 A HA -0.353 3.967 4.320 -0.001 0.000 0.231 50 A C 1.569 179.052 177.584 -0.168 0.000 0.501 50 A CA 2.419 54.394 52.037 -0.103 0.000 1.119 50 A CB -1.526 17.412 19.000 -0.104 0.000 1.430 50 A HN 1.315 nan 8.150 nan 0.000 0.706 51 N N -2.238 116.279 118.700 -0.305 0.000 2.159 51 N HA 0.430 5.169 4.740 -0.001 0.000 0.217 51 N C -0.248 174.884 175.510 -0.630 0.000 1.223 51 N CA 0.207 52.940 53.050 -0.528 0.000 0.896 51 N CB 0.605 38.646 38.487 -0.744 0.000 1.064 51 N HN 0.665 nan 8.380 nan 0.000 0.518 52 Y N 0.128 120.322 120.300 -0.177 0.000 2.833 52 Y HA 0.591 5.140 4.550 -0.001 0.000 0.319 52 Y C -0.141 175.707 175.900 -0.087 0.000 1.254 52 Y CA -1.108 56.933 58.100 -0.097 0.000 1.138 52 Y CB 0.973 39.374 38.460 -0.098 0.000 1.352 52 Y HN -0.360 nan 8.280 nan 0.000 0.546 53 R N 0.106 120.683 120.500 0.127 0.000 2.673 53 R HA 0.440 4.779 4.340 -0.001 0.000 0.281 53 R C 0.394 176.736 176.300 0.070 0.000 0.991 53 R CA -0.743 55.353 56.100 -0.006 0.000 0.896 53 R CB 2.058 32.186 30.300 -0.286 0.000 1.201 53 R HN 0.614 nan 8.270 nan 0.000 0.457 54 L N 1.470 122.736 121.223 0.071 0.000 2.030 54 L HA -0.332 4.007 4.340 -0.001 0.000 0.222 54 L C 2.196 179.091 176.870 0.041 0.000 1.082 54 L CA 1.693 56.572 54.840 0.066 0.000 0.785 54 L CB -0.501 41.574 42.059 0.027 0.000 0.895 54 L HN 0.652 nan 8.230 nan 0.000 0.439 55 I N 0.268 120.846 120.570 0.014 0.000 2.479 55 I HA -0.323 3.846 4.170 -0.001 0.000 0.258 55 I C 1.981 178.155 176.117 0.094 0.000 1.165 55 I CA 1.553 62.869 61.300 0.027 0.000 1.422 55 I CB -0.597 37.419 38.000 0.027 0.000 1.087 55 I HN 0.279 nan 8.210 nan 0.000 0.441 56 D N 0.257 120.763 120.400 0.178 0.000 2.117 56 D HA -0.148 4.492 4.640 -0.001 0.000 0.198 56 D C 2.274 178.685 176.300 0.185 0.000 0.982 56 D CA 1.204 55.382 54.000 0.297 0.000 0.828 56 D CB -0.035 41.008 40.800 0.405 0.000 0.967 56 D HN 0.279 nan 8.370 nan 0.000 0.464 57 I N 2.259 122.884 120.570 0.092 0.000 2.052 57 I HA -0.215 3.955 4.170 -0.001 0.000 0.235 57 I C -0.437 175.654 176.117 -0.045 0.000 1.046 57 I CA 1.537 62.824 61.300 -0.022 0.000 1.308 57 I CB -2.700 35.224 38.000 -0.126 0.000 1.031 57 I HN 0.020 nan 8.210 nan 0.000 0.395 58 P HA -0.126 nan 4.420 nan 0.000 0.215 58 P C 2.168 179.469 177.300 0.002 0.000 1.157 58 P CA 1.703 64.801 63.100 -0.003 0.000 0.874 58 P CB -0.132 31.561 31.700 -0.013 0.000 0.790 59 V N 0.764 120.650 119.914 -0.047 0.000 2.233 59 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 59 V C 2.849 178.921 176.094 -0.036 0.000 1.050 59 V CA 2.602 64.815 62.300 -0.145 0.000 1.010 59 V CB -1.665 29.939 31.823 -0.364 0.000 0.637 59 V HN 0.167 nan 8.190 nan 0.000 0.444 60 S N 0.496 116.267 115.700 0.119 0.000 2.365 60 S HA -0.254 4.216 4.470 -0.001 0.000 0.225 60 S C 1.895 176.593 174.600 0.165 0.000 1.039 60 S CA 1.783 60.163 58.200 0.299 0.000 1.033 60 S CB -0.614 62.801 63.200 0.359 0.000 0.887 60 S HN 0.609 nan 8.310 nan 0.000 0.447 61 N N 0.750 119.490 118.700 0.067 0.000 2.137 61 N HA -0.093 4.646 4.740 -0.001 0.000 0.190 61 N C 1.787 177.371 175.510 0.123 0.000 1.017 61 N CA 1.150 54.204 53.050 0.006 0.000 0.859 61 N CB -0.703 37.755 38.487 -0.049 0.000 1.002 61 N HN 0.417 nan 8.380 nan 0.000 0.428 62 C N 0.570 119.981 119.300 0.185 0.000 2.476 62 C HA 0.086 4.545 4.460 -0.001 0.000 0.278 62 C C 2.842 177.860 174.990 0.048 0.000 1.274 62 C CA -0.077 59.036 59.018 0.158 0.000 1.713 62 C CB -1.097 26.644 27.740 0.002 0.000 2.039 62 C HN 0.402 nan 8.230 nan 0.000 0.484 63 L N 1.166 122.385 121.223 -0.007 0.000 1.970 63 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 63 L C 2.215 179.096 176.870 0.019 0.000 1.071 63 L CA 2.032 56.844 54.840 -0.046 0.000 0.751 63 L CB -0.974 41.004 42.059 -0.135 0.000 0.889 63 L HN 0.489 nan 8.230 nan 0.000 0.432 64 N N -0.797 117.959 118.700 0.094 0.000 2.205 64 N HA -0.157 4.583 4.740 -0.001 0.000 0.186 64 N C 1.628 177.156 175.510 0.031 0.000 1.015 64 N CA 1.178 54.280 53.050 0.087 0.000 0.862 64 N CB -0.035 38.508 38.487 0.093 0.000 0.986 64 N HN 0.145 nan 8.380 nan 0.000 0.429 65 S N 0.305 116.024 115.700 0.031 0.000 2.607 65 S HA 0.012 4.481 4.470 -0.001 0.000 0.224 65 S C 0.484 175.119 174.600 0.059 0.000 0.969 65 S CA 0.078 58.307 58.200 0.047 0.000 0.927 65 S CB -0.205 63.085 63.200 0.151 0.000 0.772 65 S HN 0.417 nan 8.310 nan 0.000 0.533 66 N N 0.040 118.758 118.700 0.030 0.000 2.882 66 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 66 N C -0.843 174.657 175.510 -0.017 0.000 1.079 66 N CA 0.413 53.466 53.050 0.004 0.000 0.800 66 N CB -1.631 36.862 38.487 0.011 0.000 1.124 66 N HN 0.401 nan 8.380 nan 0.000 0.557 67 I N 0.947 121.504 120.570 -0.022 0.000 2.307 67 I HA 0.188 4.358 4.170 -0.001 0.000 0.289 67 I C 1.223 177.247 176.117 -0.156 0.000 1.021 67 I CA -0.118 61.136 61.300 -0.077 0.000 1.224 67 I CB 1.290 39.257 38.000 -0.055 0.000 1.376 67 I HN 0.267 nan 8.210 nan 0.000 0.470 68 S N 3.884 119.465 115.700 -0.197 0.000 2.517 68 S HA 0.175 4.645 4.470 -0.001 0.000 0.214 68 S C 0.666 174.974 174.600 -0.487 0.000 0.991 68 S CA -0.237 57.803 58.200 -0.267 0.000 0.906 68 S CB -0.020 63.073 63.200 -0.178 0.000 0.789 68 S HN 0.512 nan 8.310 nan 0.000 0.513 69 K N 1.931 121.988 120.400 -0.571 0.000 2.299 69 K HA 0.536 4.856 4.320 -0.001 0.000 0.268 69 K C -1.021 174.994 176.600 -0.975 0.000 1.075 69 K CA -0.423 55.218 56.287 -1.076 0.000 0.936 69 K CB 0.893 32.990 32.500 -0.672 0.000 1.228 69 K HN 0.484 nan 8.250 nan 0.000 0.454 70 I N 0.052 119.933 120.570 -1.147 0.000 2.619 70 I HA 0.425 4.595 4.170 -0.001 0.000 0.292 70 I C -1.610 174.163 176.117 -0.574 0.000 1.100 70 I CA -0.621 60.274 61.300 -0.675 0.000 1.043 70 I CB 1.188 38.917 38.000 -0.451 0.000 1.239 70 I HN 0.363 nan 8.210 nan 0.000 0.420 71 Y N 4.467 124.650 120.300 -0.196 0.000 2.487 71 Y HA 0.786 5.335 4.550 -0.001 0.000 0.337 71 Y C -0.471 175.349 175.900 -0.132 0.000 1.076 71 Y CA -1.039 57.015 58.100 -0.077 0.000 1.115 71 Y CB 2.445 40.890 38.460 -0.025 0.000 1.235 71 Y HN 0.402 nan 8.280 nan 0.000 0.468 72 V N 4.541 124.509 119.914 0.090 0.000 2.380 72 V HA 0.263 4.383 4.120 -0.001 0.000 0.286 72 V C -0.924 175.149 176.094 -0.036 0.000 1.015 72 V CA -0.756 61.537 62.300 -0.013 0.000 0.834 72 V CB 0.861 32.662 31.823 -0.036 0.000 1.009 72 V HN 0.446 nan 8.190 nan 0.000 0.428 73 L N 3.887 125.077 121.223 -0.055 0.000 2.326 73 L HA 0.740 5.080 4.340 -0.001 0.000 0.278 73 L C 0.453 177.286 176.870 -0.062 0.000 1.092 73 L CA 0.692 55.492 54.840 -0.067 0.000 0.810 73 L CB 1.438 43.479 42.059 -0.031 0.000 1.153 73 L HN 0.755 nan 8.230 nan 0.000 0.439 74 T N 1.507 116.029 114.554 -0.054 0.000 3.105 74 T HA 0.195 4.544 4.350 -0.001 0.000 0.321 74 T C 0.547 175.233 174.700 -0.023 0.000 1.135 74 T CA -0.478 61.572 62.100 -0.085 0.000 1.053 74 T CB 1.029 69.793 68.868 -0.173 0.000 1.133 74 T HN 0.713 nan 8.240 nan 0.000 0.463 75 Q N 2.302 122.103 119.800 0.001 0.000 2.096 75 Q HA -0.045 4.294 4.340 -0.001 0.000 0.208 75 Q C 0.364 176.474 176.000 0.184 0.000 0.993 75 Q CA 1.850 57.674 55.803 0.035 0.000 0.862 75 Q CB -0.046 28.631 28.738 -0.101 0.000 0.915 75 Q HN 0.750 nan 8.270 nan 0.000 0.416 76 F N -1.958 117.947 119.950 -0.076 0.000 2.618 76 F HA 0.614 5.140 4.527 -0.001 0.000 0.332 76 F C -0.049 175.753 175.800 0.002 0.000 1.061 76 F CA -1.604 56.386 58.000 -0.018 0.000 0.974 76 F CB 0.825 39.806 39.000 -0.033 0.000 1.310 76 F HN -0.277 nan 8.300 nan 0.000 0.491 77 N N -0.092 118.652 118.700 0.073 0.000 2.604 77 N HA 0.606 5.345 4.740 -0.001 0.000 0.297 77 N C -1.626 173.841 175.510 -0.072 0.000 1.266 77 N CA -0.309 52.710 53.050 -0.051 0.000 0.961 77 N CB 1.984 40.496 38.487 0.042 0.000 1.166 77 N HN 0.773 nan 8.380 nan 0.000 0.601 78 S N -1.352 114.315 115.700 -0.055 0.000 2.535 78 S HA 0.583 5.053 4.470 -0.001 0.000 0.272 78 S C 0.265 174.868 174.600 0.004 0.000 1.149 78 S CA -0.040 58.144 58.200 -0.027 0.000 0.888 78 S CB 0.822 63.965 63.200 -0.095 0.000 1.110 78 S HN 0.640 nan 8.310 nan 0.000 0.463 79 A N 2.996 125.832 122.820 0.026 0.000 1.902 79 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 79 A C 2.242 179.845 177.584 0.031 0.000 1.181 79 A CA 2.440 54.495 52.037 0.032 0.000 0.623 79 A CB -1.299 17.722 19.000 0.035 0.000 0.818 79 A HN 1.500 nan 8.150 nan 0.000 0.443 80 S N -0.152 115.563 115.700 0.025 0.000 2.383 80 S HA -0.063 4.407 4.470 -0.001 0.000 0.227 80 S C 1.914 176.546 174.600 0.054 0.000 1.026 80 S CA 1.077 59.297 58.200 0.035 0.000 0.981 80 S CB -0.618 62.593 63.200 0.018 0.000 0.818 80 S HN 0.406 nan 8.310 nan 0.000 0.472 81 L N 2.386 123.622 121.223 0.021 0.000 2.042 81 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 81 L C 1.958 178.879 176.870 0.084 0.000 1.076 81 L CA 1.873 56.733 54.840 0.034 0.000 0.749 81 L CB -1.246 40.792 42.059 -0.035 0.000 0.893 81 L HN 0.414 nan 8.230 nan 0.000 0.432 82 N N -0.115 118.619 118.700 0.058 0.000 2.331 82 N HA -0.186 4.554 4.740 -0.001 0.000 0.180 82 N C 1.879 177.431 175.510 0.071 0.000 1.019 82 N CA 0.793 53.881 53.050 0.063 0.000 0.881 82 N CB 0.123 38.638 38.487 0.047 0.000 0.972 82 N HN 0.382 nan 8.380 nan 0.000 0.435 83 R N -0.243 120.300 120.500 0.072 0.000 2.100 83 R HA -0.065 4.274 4.340 -0.001 0.000 0.220 83 R C 2.168 178.506 176.300 0.064 0.000 1.091 83 R CA 0.845 56.978 56.100 0.056 0.000 0.986 83 R CB -0.118 30.210 30.300 0.048 0.000 0.888 83 R HN 0.219 nan 8.270 nan 0.000 0.444 84 H N 0.060 119.139 119.070 0.016 0.000 2.256 84 H HA -0.116 4.440 4.556 -0.001 0.000 0.299 84 H C 1.583 176.944 175.328 0.056 0.000 1.071 84 H CA 2.136 58.196 56.048 0.019 0.000 1.280 84 H CB -0.193 29.595 29.762 0.044 0.000 1.370 84 H HN 0.052 nan 8.280 nan 0.000 0.490 85 L N -0.031 121.319 121.223 0.212 0.000 2.043 85 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 85 L C 2.830 179.783 176.870 0.138 0.000 1.075 85 L CA 1.919 56.922 54.840 0.271 0.000 0.752 85 L CB -1.531 40.662 42.059 0.223 0.000 0.891 85 L HN 0.307 nan 8.230 nan 0.000 0.432 86 S N -0.820 114.922 115.700 0.069 0.000 2.365 86 S HA -0.227 4.243 4.470 -0.001 0.000 0.221 86 S C 2.189 176.773 174.600 -0.026 0.000 1.037 86 S CA 1.596 59.816 58.200 0.034 0.000 1.060 86 S CB -0.027 63.190 63.200 0.029 0.000 0.974 86 S HN 0.371 nan 8.310 nan 0.000 0.427 87 R N 0.524 120.976 120.500 -0.081 0.000 2.066 87 R HA 0.024 4.364 4.340 -0.001 0.000 0.232 87 R C 2.624 178.767 176.300 -0.262 0.000 1.131 87 R CA 1.314 57.329 56.100 -0.142 0.000 0.955 87 R CB -0.592 29.622 30.300 -0.143 0.000 0.851 87 R HN 0.460 nan 8.270 nan 0.000 0.432 88 A N 0.166 122.714 122.820 -0.453 0.000 1.933 88 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 88 A C 0.304 177.358 177.584 -0.884 0.000 1.175 88 A CA 1.179 52.733 52.037 -0.804 0.000 0.628 88 A CB -0.138 18.087 19.000 -1.291 0.000 0.814 88 A HN 0.267 nan 8.150 nan 0.000 0.444 100 G N 0.703 109.531 108.800 0.047 0.000 2.798 100 G HA2 0.825 4.785 3.960 -0.001 0.000 0.286 100 G HA3 0.825 4.785 3.960 -0.001 0.000 0.286 100 G C -1.058 173.890 174.900 0.080 0.000 1.389 100 G CA -0.421 44.651 45.100 -0.046 0.000 0.894 100 G HN 0.356 nan 8.290 nan 0.000 0.488 101 F N -2.894 116.973 119.950 -0.139 0.000 2.793 101 F HA 0.607 5.134 4.527 -0.001 0.000 0.316 101 F C -1.824 173.847 175.800 -0.215 0.000 1.147 101 F CA -1.376 56.538 58.000 -0.143 0.000 0.930 101 F CB 1.243 40.160 39.000 -0.139 0.000 1.277 101 F HN 0.489 nan 8.300 nan 0.000 0.443 102 V N 2.022 121.953 119.914 0.029 0.000 2.445 102 V HA 0.452 4.571 4.120 -0.001 0.000 0.283 102 V C -0.922 175.223 176.094 0.086 0.000 1.014 102 V CA -0.497 61.753 62.300 -0.084 0.000 0.852 102 V CB 1.355 33.081 31.823 -0.162 0.000 1.021 102 V HN 0.795 nan 8.190 nan 0.000 0.435 103 E N 3.101 123.382 120.200 0.135 0.000 2.227 103 E HA 0.661 5.011 4.350 -0.001 0.000 0.268 103 E C -1.205 175.502 176.600 0.180 0.000 0.907 103 E CA -0.913 55.597 56.400 0.183 0.000 0.786 103 E CB 3.125 32.984 29.700 0.266 0.000 1.191 103 E HN 0.364 nan 8.360 nan 0.000 0.411 104 V N 3.347 123.329 119.914 0.114 0.000 2.439 104 V HA 0.228 4.348 4.120 -0.001 0.000 0.282 104 V C -0.169 175.931 176.094 0.011 0.000 1.039 104 V CA -0.474 61.857 62.300 0.053 0.000 0.913 104 V CB 0.700 32.540 31.823 0.028 0.000 0.983 104 V HN 0.504 nan 8.190 nan 0.000 0.460 105 L N 5.212 126.377 121.223 -0.097 0.000 2.356 105 L HA 0.620 4.960 4.340 -0.001 0.000 0.264 105 L C 0.447 177.233 176.870 -0.141 0.000 1.029 105 L CA -0.302 54.341 54.840 -0.328 0.000 0.897 105 L CB 1.136 42.622 42.059 -0.956 0.000 1.256 105 L HN 0.735 nan 8.230 nan 0.000 0.444 106 A N 1.710 124.560 122.820 0.050 0.000 2.322 106 A HA 0.681 5.001 4.320 -0.001 0.000 0.269 106 A C 0.931 178.685 177.584 0.282 0.000 1.094 106 A CA 0.241 52.359 52.037 0.135 0.000 0.807 106 A CB 1.210 20.283 19.000 0.121 0.000 1.047 106 A HN 0.781 nan 8.150 nan 0.000 0.487 107 A N 0.391 123.376 122.820 0.275 0.000 2.220 107 A HA 0.330 4.649 4.320 -0.001 0.000 0.211 107 A C 0.718 178.516 177.584 0.357 0.000 1.176 107 A CA 0.868 53.103 52.037 0.331 0.000 0.834 107 A CB -0.043 19.155 19.000 0.330 0.000 0.868 107 A HN 0.854 nan 8.150 nan 0.000 0.488 108 Q N 0.429 120.418 119.800 0.315 0.000 2.334 108 Q HA 0.173 4.512 4.340 -0.001 0.000 0.249 108 Q C -1.451 174.691 176.000 0.237 0.000 0.909 108 Q CA -0.549 55.445 55.803 0.319 0.000 0.823 108 Q CB 0.866 29.879 28.738 0.458 0.000 1.353 108 Q HN 0.238 nan 8.270 nan 0.000 0.433 109 Q N 1.970 121.879 119.800 0.182 0.000 3.223 109 Q HA 0.210 4.550 4.340 -0.001 0.000 0.299 109 Q C -0.865 175.219 176.000 0.140 0.000 1.385 109 Q CA 0.112 56.003 55.803 0.146 0.000 0.942 109 Q CB 0.496 29.303 28.738 0.115 0.000 1.748 109 Q HN 0.440 nan 8.270 nan 0.000 0.523 110 S N 0.505 116.310 115.700 0.175 0.000 2.546 110 S HA 0.453 4.923 4.470 -0.001 0.000 0.272 110 S C -2.346 172.389 174.600 0.224 0.000 1.140 110 S CA -1.256 57.041 58.200 0.161 0.000 0.920 110 S CB 1.477 64.761 63.200 0.140 0.000 1.083 110 S HN -0.028 nan 8.310 nan 0.000 0.476 111 P HA 0.075 nan 4.420 nan 0.000 0.239 111 P C -0.419 177.035 177.300 0.258 0.000 1.184 111 P CA 0.494 63.757 63.100 0.272 0.000 0.760 111 P CB 0.074 31.869 31.700 0.159 0.000 0.884 112 E N 0.857 121.118 120.200 0.100 0.000 2.360 112 E HA 0.069 4.418 4.350 -0.001 0.000 0.269 112 E C 0.262 176.616 176.600 -0.410 0.000 1.022 112 E CA -0.072 56.289 56.400 -0.066 0.000 0.887 112 E CB -0.100 29.590 29.700 -0.016 0.000 0.990 112 E HN 0.172 nan 8.360 nan 0.000 0.426 113 N N 4.850 123.237 118.700 -0.520 0.000 2.438 113 N HA 0.073 4.813 4.740 -0.001 0.000 0.267 113 N C -2.139 173.038 175.510 -0.556 0.000 1.222 113 N CA -0.693 51.847 53.050 -0.850 0.000 0.930 113 N CB 0.371 38.594 38.487 -0.440 0.000 1.083 113 N HN 0.170 nan 8.380 nan 0.000 0.476 114 P HA 0.077 nan 4.420 nan 0.000 0.268 114 P C -0.302 176.736 177.300 -0.435 0.000 1.204 114 P CA -0.015 62.754 63.100 -0.553 0.000 0.768 114 P CB 1.246 32.363 31.700 -0.971 0.000 0.842 115 D N 1.734 122.033 120.400 -0.168 0.000 2.340 115 D HA 0.068 4.708 4.640 -0.001 0.000 0.217 115 D C 0.178 176.536 176.300 0.097 0.000 1.081 115 D CA 0.353 54.334 54.000 -0.032 0.000 0.842 115 D CB 0.332 41.161 40.800 0.049 0.000 0.934 115 D HN 0.510 nan 8.370 nan 0.000 0.511 116 W N 0.368 121.670 121.300 0.003 0.000 2.639 116 W HA 0.494 5.153 4.660 -0.001 0.000 0.347 116 W C -0.578 175.994 176.519 0.087 0.000 1.067 116 W CA -1.529 55.847 57.345 0.052 0.000 1.218 116 W CB -0.348 29.134 29.460 0.037 0.000 1.393 116 W HN -0.303 nan 8.180 nan 0.000 0.557 117 F N 2.463 122.511 119.950 0.163 0.000 2.375 117 F HA 0.374 4.900 4.527 -0.001 0.000 0.333 117 F C -0.162 175.714 175.800 0.126 0.000 1.104 117 F CA -0.207 57.826 58.000 0.055 0.000 1.149 117 F CB 1.300 40.338 39.000 0.063 0.000 1.190 117 F HN 0.438 nan 8.300 nan 0.000 0.533 118 Q N 4.367 123.460 119.800 -1.177 0.000 2.263 118 Q HA 0.439 4.778 4.340 -0.001 0.000 0.262 118 Q C -0.758 174.530 176.000 -1.186 0.000 0.984 118 Q CA -0.739 54.587 55.803 -0.796 0.000 0.813 118 Q CB 1.739 30.295 28.738 -0.303 0.000 1.299 118 Q HN 1.001 nan 8.270 nan 0.000 0.428 119 G N 0.677 109.043 108.800 -0.724 0.000 2.557 119 G HA2 0.254 4.213 3.960 -0.001 0.000 0.292 119 G HA3 0.254 4.213 3.960 -0.001 0.000 0.292 119 G C 0.906 175.774 174.900 -0.053 0.000 1.237 119 G CA 0.296 45.277 45.100 -0.198 0.000 0.978 119 G HN 0.747 nan 8.290 nan 0.000 0.498 120 T N -2.087 112.503 114.554 0.059 0.000 2.812 120 T HA -0.004 4.345 4.350 -0.001 0.000 0.264 120 T C 2.516 177.288 174.700 0.119 0.000 1.042 120 T CA 1.652 63.793 62.100 0.068 0.000 1.140 120 T CB -0.386 68.545 68.868 0.106 0.000 0.870 120 T HN 0.642 nan 8.240 nan 0.000 0.445 121 A N 2.077 125.036 122.820 0.232 0.000 2.015 121 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 121 A C 2.172 179.871 177.584 0.193 0.000 1.163 121 A CA 1.470 53.691 52.037 0.307 0.000 0.646 121 A CB -0.638 18.533 19.000 0.284 0.000 0.806 121 A HN 0.514 nan 8.150 nan 0.000 0.448 122 D N 0.340 120.827 120.400 0.145 0.000 2.084 122 D HA -0.080 4.559 4.640 -0.001 0.000 0.196 122 D C 2.337 178.700 176.300 0.105 0.000 0.985 122 D CA 1.550 55.621 54.000 0.119 0.000 0.826 122 D CB -0.412 40.447 40.800 0.099 0.000 0.978 122 D HN 0.409 nan 8.370 nan 0.000 0.456 123 A N 1.065 123.934 122.820 0.082 0.000 1.908 123 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 123 A C 2.594 180.269 177.584 0.152 0.000 1.181 123 A CA 1.367 53.469 52.037 0.108 0.000 0.627 123 A CB -0.802 18.231 19.000 0.054 0.000 0.818 123 A HN 0.134 nan 8.150 nan 0.000 0.445 124 V N -0.247 119.737 119.914 0.116 0.000 2.270 124 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 124 V C 2.635 178.813 176.094 0.140 0.000 1.043 124 V CA 2.251 64.640 62.300 0.149 0.000 1.014 124 V CB -0.787 31.063 31.823 0.046 0.000 0.645 124 V HN 0.685 nan 8.190 nan 0.000 0.447 125 R N -0.023 120.560 120.500 0.137 0.000 2.091 125 R HA -0.247 4.093 4.340 -0.001 0.000 0.238 125 R C 2.431 178.768 176.300 0.062 0.000 1.136 125 R CA 2.040 58.211 56.100 0.117 0.000 0.959 125 R CB -0.422 29.959 30.300 0.135 0.000 0.856 125 R HN 0.605 nan 8.270 nan 0.000 0.437 126 Q N -0.795 119.032 119.800 0.044 0.000 2.248 126 Q HA -0.224 4.115 4.340 -0.001 0.000 0.208 126 Q C 0.504 176.401 176.000 -0.173 0.000 0.984 126 Q CA 1.696 57.474 55.803 -0.042 0.000 0.875 126 Q CB 0.084 28.790 28.738 -0.053 0.000 0.910 126 Q HN 0.571 nan 8.270 nan 0.000 0.433 127 Y N -1.402 118.762 120.300 -0.227 0.000 2.481 127 Y HA 0.029 4.578 4.550 -0.001 0.000 0.247 127 Y C 1.385 176.513 175.900 -1.286 0.000 1.151 127 Y CA -0.385 57.224 58.100 -0.818 0.000 1.238 127 Y CB 0.525 38.317 38.460 -1.113 0.000 1.179 127 Y HN 0.098 nan 8.280 nan 0.000 0.524 128 L N 1.255 122.197 121.223 -0.468 0.000 2.103 128 L HA -0.279 4.060 4.340 -0.001 0.000 0.215 128 L C 2.350 179.072 176.870 -0.247 0.000 1.080 128 L CA 2.059 56.757 54.840 -0.236 0.000 0.764 128 L CB -0.775 41.324 42.059 0.066 0.000 0.890 128 L HN 0.557 nan 8.230 nan 0.000 0.435 129 W N -1.555 119.648 121.300 -0.162 0.000 2.374 129 W HA -0.188 4.472 4.660 -0.001 0.000 0.288 129 W C 1.948 178.411 176.519 -0.094 0.000 1.218 129 W CA 0.831 58.118 57.345 -0.096 0.000 1.245 129 W CB -1.129 28.263 29.460 -0.112 0.000 1.126 129 W HN 0.239 nan 8.180 nan 0.000 0.545 130 L N 0.237 120.620 121.223 -1.400 0.000 2.162 130 L HA -0.025 4.315 4.340 -0.001 0.000 0.205 130 L C 2.479 179.126 176.870 -0.371 0.000 1.086 130 L CA 1.320 55.480 54.840 -1.134 0.000 0.778 130 L CB -0.961 40.074 42.059 -1.706 0.000 0.928 130 L HN -0.119 nan 8.230 nan 0.000 0.446 131 F N 0.445 120.206 119.950 -0.315 0.000 2.171 131 F HA -0.192 4.334 4.527 -0.001 0.000 0.300 131 F C 2.564 178.463 175.800 0.166 0.000 1.090 131 F CA 0.305 58.301 58.000 -0.006 0.000 1.293 131 F CB -0.136 38.711 39.000 -0.256 0.000 1.013 131 F HN 0.121 nan 8.300 nan 0.000 0.486 132 E N 0.965 121.330 120.200 0.276 0.000 2.130 132 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 132 E C 1.751 178.453 176.600 0.170 0.000 0.998 132 E CA 1.295 57.844 56.400 0.248 0.000 0.806 132 E CB -0.469 29.340 29.700 0.182 0.000 0.738 132 E HN 0.589 nan 8.360 nan 0.000 0.459 133 E N -0.057 120.180 120.200 0.062 0.000 2.401 133 E HA -0.108 4.241 4.350 -0.001 0.000 0.199 133 E C 0.263 176.814 176.600 -0.081 0.000 1.023 133 E CA 0.417 56.791 56.400 -0.043 0.000 0.859 133 E CB -0.056 29.552 29.700 -0.153 0.000 0.780 133 E HN 0.291 nan 8.360 nan 0.000 0.523 134 H N 0.560 119.749 119.070 0.198 0.000 2.604 134 H HA 0.122 4.678 4.556 -0.001 0.000 0.306 134 H C -0.212 175.211 175.328 0.158 0.000 1.075 134 H CA -0.066 56.101 56.048 0.199 0.000 1.357 134 H CB 1.056 30.984 29.762 0.276 0.000 1.426 134 H HN -0.132 nan 8.280 nan 0.000 0.470 135 T N 4.607 119.298 114.554 0.228 0.000 3.455 135 T HA 0.271 4.620 4.350 -0.001 0.000 0.286 135 T C 0.758 175.529 174.700 0.118 0.000 1.157 135 T CA -0.483 61.702 62.100 0.141 0.000 1.090 135 T CB -0.994 67.935 68.868 0.101 0.000 1.112 135 T HN 0.407 nan 8.240 nan 0.000 0.779 136 V N 0.826 120.800 119.914 0.099 0.000 3.102 136 V HA 0.575 4.694 4.120 -0.001 0.000 0.312 136 V C 0.749 176.818 176.094 -0.042 0.000 1.135 136 V CA -1.133 61.187 62.300 0.034 0.000 1.022 136 V CB 1.703 33.555 31.823 0.048 0.000 1.056 136 V HN 0.500 nan 8.190 nan 0.000 0.436 137 L N -0.437 120.749 121.223 -0.062 0.000 2.168 137 L HA 0.373 4.712 4.340 -0.001 0.000 0.203 137 L C 0.770 177.539 176.870 -0.169 0.000 1.078 137 L CA 0.991 55.781 54.840 -0.083 0.000 0.780 137 L CB -0.038 41.999 42.059 -0.036 0.000 0.939 137 L HN 0.785 nan 8.230 nan 0.000 0.451 138 E N -2.103 117.978 120.200 -0.198 0.000 2.423 138 E HA 0.452 4.801 4.350 -0.001 0.000 0.269 138 E C -1.574 174.874 176.600 -0.253 0.000 0.948 138 E CA -0.544 55.687 56.400 -0.282 0.000 0.802 138 E CB 1.566 31.118 29.700 -0.246 0.000 1.339 138 E HN -0.073 nan 8.360 nan 0.000 0.445 139 Y N 0.435 120.657 120.300 -0.129 0.000 2.376 139 Y HA 0.475 5.025 4.550 -0.001 0.000 0.340 139 Y C -0.849 174.950 175.900 -0.168 0.000 0.965 139 Y CA -1.425 56.581 58.100 -0.157 0.000 1.078 139 Y CB 1.667 40.043 38.460 -0.141 0.000 1.193 139 Y HN 0.251 nan 8.280 nan 0.000 0.452 140 L N 5.638 126.845 121.223 -0.028 0.000 2.264 140 L HA 0.458 4.798 4.340 -0.001 0.000 0.287 140 L C -1.223 175.582 176.870 -0.108 0.000 1.039 140 L CA -0.511 54.271 54.840 -0.097 0.000 0.829 140 L CB 0.112 42.053 42.059 -0.198 0.000 1.211 140 L HN 0.409 nan 8.230 nan 0.000 0.427 141 I N 6.832 127.396 120.570 -0.010 0.000 2.312 141 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 141 I C -0.240 175.864 176.117 -0.021 0.000 1.031 141 I CA -0.213 61.074 61.300 -0.023 0.000 1.293 141 I CB 0.662 38.700 38.000 0.064 0.000 1.403 141 I HN 0.537 nan 8.210 nan 0.000 0.484 142 L N 5.272 126.444 121.223 -0.086 0.000 2.362 142 L HA 0.629 4.969 4.340 -0.001 0.000 0.275 142 L C 0.278 177.124 176.870 -0.041 0.000 0.998 142 L CA -0.833 53.970 54.840 -0.060 0.000 0.820 142 L CB 2.142 44.154 42.059 -0.078 0.000 1.270 142 L HN 0.633 nan 8.230 nan 0.000 0.415 143 A N 1.754 124.563 122.820 -0.018 0.000 2.354 143 A HA 0.502 4.822 4.320 -0.001 0.000 0.281 143 A C 0.841 178.314 177.584 -0.185 0.000 1.174 143 A CA -0.082 51.888 52.037 -0.111 0.000 0.828 143 A CB 0.397 19.307 19.000 -0.149 0.000 1.099 143 A HN 0.892 nan 8.150 nan 0.000 0.516 144 G N 1.258 109.964 108.800 -0.156 0.000 3.581 144 G HA2 0.370 4.329 3.960 -0.001 0.000 0.255 144 G HA3 0.370 4.329 3.960 -0.001 0.000 0.255 144 G C -0.105 174.687 174.900 -0.180 0.000 1.121 144 G CA 0.067 45.089 45.100 -0.131 0.000 1.739 144 G HN 0.663 nan 8.290 nan 0.000 0.646 145 D N -0.837 119.354 120.400 -0.349 0.000 2.525 145 D HA 0.144 4.784 4.640 -0.001 0.000 0.231 145 D C 0.173 176.306 176.300 -0.277 0.000 1.216 145 D CA -0.148 53.663 54.000 -0.315 0.000 0.813 145 D CB 0.524 41.134 40.800 -0.317 0.000 1.108 145 D HN 0.550 nan 8.370 nan 0.000 0.524 146 H N -0.618 118.396 119.070 -0.093 0.000 2.621 146 H HA 0.503 5.058 4.556 -0.001 0.000 0.360 146 H C -0.518 174.682 175.328 -0.213 0.000 1.163 146 H CA -0.933 54.934 56.048 -0.302 0.000 1.194 146 H CB 2.469 31.923 29.762 -0.512 0.000 1.649 146 H HN -0.153 nan 8.280 nan 0.000 0.532 147 L N 3.670 124.726 121.223 -0.278 0.000 2.295 147 L HA 0.406 4.745 4.340 -0.001 0.000 0.285 147 L C -1.446 175.210 176.870 -0.357 0.000 1.035 147 L CA -0.465 54.108 54.840 -0.444 0.000 0.806 147 L CB 0.452 42.193 42.059 -0.530 0.000 1.214 147 L HN 0.862 nan 8.230 nan 0.000 0.426 148 Y N 2.451 122.361 120.300 -0.649 0.000 2.948 148 Y HA 0.328 4.877 4.550 -0.001 0.000 0.407 148 Y C -1.692 174.282 175.900 0.124 0.000 1.115 148 Y CA -1.266 56.745 58.100 -0.148 0.000 1.357 148 Y CB 0.604 39.074 38.460 0.018 0.000 1.560 148 Y HN 0.556 nan 8.280 nan 0.000 0.517 149 R N 3.290 123.959 120.500 0.283 0.000 2.711 149 R HA 0.867 5.206 4.340 -0.001 0.000 0.284 149 R C -1.589 174.797 176.300 0.144 0.000 0.968 149 R CA -1.100 55.034 56.100 0.057 0.000 0.924 149 R CB 1.953 32.321 30.300 0.113 0.000 1.162 149 R HN 1.006 nan 8.270 nan 0.000 0.465 150 M N 2.484 122.022 119.600 -0.102 0.000 2.426 150 M HA 0.194 4.673 4.480 -0.001 0.000 0.289 150 M C -2.177 173.844 176.300 -0.465 0.000 1.168 150 M CA -0.607 54.615 55.300 -0.129 0.000 0.933 150 M CB 2.233 34.902 32.600 0.114 0.000 1.750 150 M HN 0.587 nan 8.290 nan 0.000 0.494 151 D N 3.224 123.456 120.400 -0.280 0.000 2.412 151 D HA 0.235 4.874 4.640 -0.001 0.000 0.224 151 D C -0.242 175.966 176.300 -0.153 0.000 1.093 151 D CA -0.059 53.801 54.000 -0.234 0.000 0.850 151 D CB 0.694 41.449 40.800 -0.075 0.000 1.046 151 D HN 0.700 nan 8.370 nan 0.000 0.507 152 Y N 1.901 122.265 120.300 0.107 0.000 2.616 152 Y HA -0.048 4.501 4.550 -0.001 0.000 0.296 152 Y C 2.125 178.100 175.900 0.124 0.000 1.154 152 Y CA 0.128 58.324 58.100 0.160 0.000 1.325 152 Y CB 0.279 38.841 38.460 0.170 0.000 1.007 152 Y HN 0.435 nan 8.280 nan 0.000 0.542 153 E N 0.544 120.847 120.200 0.172 0.000 2.058 153 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 153 E C 1.945 178.590 176.600 0.076 0.000 0.997 153 E CA 1.022 57.484 56.400 0.103 0.000 0.801 153 E CB 0.000 29.739 29.700 0.064 0.000 0.746 153 E HN 0.280 nan 8.360 nan 0.000 0.450 154 K N 0.379 120.828 120.400 0.081 0.000 2.103 154 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 154 K C 1.915 178.461 176.600 -0.089 0.000 1.052 154 K CA 0.563 56.889 56.287 0.064 0.000 0.945 154 K CB -0.561 32.037 32.500 0.163 0.000 0.722 154 K HN 0.103 nan 8.250 nan 0.000 0.443 155 F N 2.389 122.091 119.950 -0.414 0.000 2.091 155 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 155 F C 1.837 177.453 175.800 -0.307 0.000 1.103 155 F CA 1.200 58.754 58.000 -0.742 0.000 1.228 155 F CB -0.193 38.618 39.000 -0.315 0.000 0.984 155 F HN -0.153 nan 8.300 nan 0.000 0.477 156 I N 0.099 120.586 120.570 -0.138 0.000 2.233 156 I HA -0.264 3.906 4.170 -0.001 0.000 0.243 156 I C 2.430 178.503 176.117 -0.074 0.000 1.093 156 I CA 1.226 62.429 61.300 -0.162 0.000 1.380 156 I CB -1.722 36.247 38.000 -0.051 0.000 1.067 156 I HN 0.276 nan 8.210 nan 0.000 0.413 157 Q N 0.818 120.598 119.800 -0.033 0.000 2.096 157 Q HA -0.253 4.087 4.340 -0.001 0.000 0.208 157 Q C 2.332 178.331 176.000 -0.002 0.000 0.993 157 Q CA 2.655 58.458 55.803 -0.001 0.000 0.862 157 Q CB -0.051 28.702 28.738 0.025 0.000 0.915 157 Q HN 0.538 nan 8.270 nan 0.000 0.416 158 A N -0.348 122.456 122.820 -0.026 0.000 1.877 158 A HA -0.266 4.053 4.320 -0.001 0.000 0.216 158 A C 1.750 179.328 177.584 -0.009 0.000 1.186 158 A CA 1.918 53.969 52.037 0.023 0.000 0.620 158 A CB -1.059 17.984 19.000 0.072 0.000 0.822 158 A HN 0.648 nan 8.150 nan 0.000 0.443 159 H N -0.256 118.708 119.070 -0.177 0.000 2.390 159 H HA -0.110 4.446 4.556 -0.001 0.000 0.298 159 H C 2.237 177.512 175.328 -0.089 0.000 1.106 159 H CA 2.274 58.223 56.048 -0.166 0.000 1.297 159 H CB -0.025 29.579 29.762 -0.262 0.000 1.375 159 H HN 0.474 nan 8.280 nan 0.000 0.509 160 R N -0.134 120.336 120.500 -0.048 0.000 2.075 160 R HA -0.026 4.313 4.340 -0.001 0.000 0.226 160 R C 2.325 178.584 176.300 -0.067 0.000 1.114 160 R CA 1.296 57.356 56.100 -0.065 0.000 0.972 160 R CB -0.020 30.277 30.300 -0.006 0.000 0.869 160 R HN 0.491 nan 8.270 nan 0.000 0.437 161 E N 0.037 120.216 120.200 -0.035 0.000 2.204 161 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 161 E C 1.453 178.036 176.600 -0.029 0.000 0.989 161 E CA 1.615 58.004 56.400 -0.018 0.000 0.824 161 E CB 0.127 29.834 29.700 0.010 0.000 0.756 161 E HN 0.404 nan 8.360 nan 0.000 0.477 162 T N -1.778 112.746 114.554 -0.050 0.000 3.107 162 T HA -0.005 4.345 4.350 -0.001 0.000 0.249 162 T C 0.513 175.154 174.700 -0.098 0.000 1.096 162 T CA 0.275 62.345 62.100 -0.051 0.000 1.012 162 T CB 0.097 68.950 68.868 -0.025 0.000 0.977 162 T HN -0.039 nan 8.240 nan 0.000 0.527 163 D N 1.391 121.706 120.400 -0.142 0.000 2.704 163 D HA -0.159 4.480 4.640 -0.001 0.000 0.232 163 D C 0.152 176.334 176.300 -0.198 0.000 1.183 163 D CA 0.644 54.547 54.000 -0.162 0.000 0.647 163 D CB -1.343 39.406 40.800 -0.085 0.000 1.013 163 D HN 0.864 nan 8.370 nan 0.000 0.415 164 A N 0.253 122.862 122.820 -0.352 0.000 2.264 164 A HA 0.472 4.791 4.320 -0.001 0.000 0.304 164 A C 1.190 178.616 177.584 -0.263 0.000 1.100 164 A CA -0.159 51.720 52.037 -0.264 0.000 0.839 164 A CB 0.815 19.704 19.000 -0.184 0.000 1.121 164 A HN 0.218 nan 8.150 nan 0.000 0.496 165 D N -0.408 119.984 120.400 -0.014 0.000 2.240 165 D HA 0.162 4.801 4.640 -0.001 0.000 0.206 165 D C -0.047 176.420 176.300 0.279 0.000 0.963 165 D CA 1.462 55.523 54.000 0.101 0.000 0.863 165 D CB 0.280 41.124 40.800 0.074 0.000 0.973 165 D HN 0.468 nan 8.370 nan 0.000 0.501 166 I N 0.351 121.085 120.570 0.274 0.000 2.644 166 I HA 0.110 4.279 4.170 -0.001 0.000 0.291 166 I C -0.924 175.361 176.117 0.280 0.000 1.180 166 I CA -0.384 61.085 61.300 0.282 0.000 1.040 166 I CB 2.659 40.754 38.000 0.158 0.000 1.255 166 I HN -0.361 nan 8.210 nan 0.000 0.422 167 T N 4.997 119.715 114.554 0.273 0.000 2.797 167 T HA 0.589 4.938 4.350 -0.001 0.000 0.279 167 T C -0.351 174.569 174.700 0.366 0.000 0.991 167 T CA -0.549 61.693 62.100 0.238 0.000 0.979 167 T CB 2.054 70.942 68.868 0.034 0.000 0.943 167 T HN 0.190 nan 8.240 nan 0.000 0.444 168 V N 2.396 122.584 119.914 0.456 0.000 2.495 168 V HA 0.684 4.804 4.120 -0.001 0.000 0.298 168 V C 0.434 176.810 176.094 0.469 0.000 1.031 168 V CA -1.246 61.376 62.300 0.535 0.000 0.871 168 V CB 1.465 33.581 31.823 0.489 0.000 0.988 168 V HN 1.114 nan 8.190 nan 0.000 0.432 169 A N 3.785 126.798 122.820 0.321 0.000 2.450 169 A HA 0.715 5.034 4.320 -0.001 0.000 0.255 169 A C 0.437 178.018 177.584 -0.004 0.000 1.096 169 A CA 0.252 52.339 52.037 0.083 0.000 0.778 169 A CB 0.285 19.113 19.000 -0.288 0.000 1.031 169 A HN 1.406 nan 8.150 nan 0.000 0.494 170 A N 2.352 125.175 122.820 0.004 0.000 2.303 170 A HA 0.616 4.936 4.320 -0.001 0.000 0.320 170 A C -0.727 176.768 177.584 -0.149 0.000 1.192 170 A CA -0.452 51.541 52.037 -0.074 0.000 0.821 170 A CB 0.687 19.668 19.000 -0.032 0.000 1.188 170 A HN 1.315 nan 8.150 nan 0.000 0.492 171 L N 5.567 126.628 121.223 -0.270 0.000 2.276 171 L HA 0.534 4.873 4.340 -0.001 0.000 0.286 171 L C -2.281 174.434 176.870 -0.258 0.000 1.024 171 L CA -1.730 52.917 54.840 -0.322 0.000 0.826 171 L CB 1.739 43.424 42.059 -0.623 0.000 1.211 171 L HN 0.453 nan 8.230 nan 0.000 0.422 172 P HA 0.330 nan 4.420 nan 0.000 0.275 172 P C -1.276 175.945 177.300 -0.133 0.000 1.228 172 P CA -0.349 62.677 63.100 -0.123 0.000 0.786 172 P CB 1.285 32.932 31.700 -0.089 0.000 0.927 173 M N -0.063 119.487 119.600 -0.082 0.000 2.732 173 M HA 0.436 4.916 4.480 -0.001 0.000 0.272 173 M C -1.374 174.970 176.300 0.073 0.000 1.203 173 M CA -1.013 54.244 55.300 -0.072 0.000 0.841 173 M CB 1.530 33.989 32.600 -0.236 0.000 1.685 173 M HN 0.062 nan 8.290 nan 0.000 0.492 174 D N 0.290 120.723 120.400 0.055 0.000 2.383 174 D HA 0.177 4.817 4.640 -0.001 0.000 0.248 174 D C 0.484 176.847 176.300 0.105 0.000 1.170 174 D CA -0.336 53.743 54.000 0.133 0.000 0.977 174 D CB 0.797 41.637 40.800 0.066 0.000 1.120 174 D HN 0.889 nan 8.370 nan 0.000 0.481 175 E N -0.243 120.053 120.200 0.160 0.000 2.065 175 E HA -0.310 4.039 4.350 -0.001 0.000 0.201 175 E C 1.402 177.923 176.600 -0.133 0.000 1.016 175 E CA 1.594 57.958 56.400 -0.060 0.000 0.818 175 E CB 0.112 29.862 29.700 0.084 0.000 0.749 175 E HN 0.244 nan 8.360 nan 0.000 0.453 176 K N 0.302 120.681 120.400 -0.034 0.000 2.020 176 K HA -0.178 4.142 4.320 -0.001 0.000 0.212 176 K C 2.158 178.749 176.600 -0.014 0.000 1.050 176 K CA 1.604 57.880 56.287 -0.018 0.000 0.929 176 K CB -0.362 32.146 32.500 0.013 0.000 0.714 176 K HN 0.036 nan 8.250 nan 0.000 0.443 177 R N -0.100 120.392 120.500 -0.014 0.000 2.189 177 R HA 0.007 4.347 4.340 -0.001 0.000 0.218 177 R C 1.998 178.302 176.300 0.006 0.000 1.074 177 R CA 0.986 57.104 56.100 0.030 0.000 0.991 177 R CB -0.147 30.132 30.300 -0.036 0.000 0.883 177 R HN 0.239 nan 8.270 nan 0.000 0.457 178 A N 0.400 123.120 122.820 -0.166 0.000 1.940 178 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 178 A C 2.058 179.597 177.584 -0.075 0.000 1.176 178 A CA 2.064 53.940 52.037 -0.268 0.000 0.631 178 A CB -1.007 17.540 19.000 -0.754 0.000 0.814 178 A HN 0.576 nan 8.150 nan 0.000 0.446 179 T N -3.116 111.399 114.554 -0.065 0.000 3.139 179 T HA 0.279 4.629 4.350 -0.001 0.000 0.267 179 T C 1.019 175.756 174.700 0.061 0.000 1.164 179 T CA 1.191 63.282 62.100 -0.015 0.000 1.075 179 T CB -0.196 68.652 68.868 -0.034 0.000 0.904 179 T HN 0.683 nan 8.240 nan 0.000 0.540 180 A N -0.409 122.517 122.820 0.176 0.000 2.564 180 A HA 0.669 4.988 4.320 -0.001 0.000 0.279 180 A C -0.218 177.297 177.584 -0.115 0.000 1.232 180 A CA -0.728 51.332 52.037 0.038 0.000 0.950 180 A CB 0.119 19.101 19.000 -0.030 0.000 1.138 180 A HN 0.399 nan 8.150 nan 0.000 0.526 181 F N -1.603 118.334 119.950 -0.022 0.000 2.691 181 F HA 0.649 5.176 4.527 -0.001 0.000 0.334 181 F C 0.856 176.665 175.800 0.015 0.000 1.107 181 F CA -1.192 56.803 58.000 -0.008 0.000 0.991 181 F CB 0.940 39.916 39.000 -0.041 0.000 1.400 181 F HN -0.032 nan 8.300 nan 0.000 0.503 182 G N 1.928 110.894 108.800 0.277 0.000 2.504 182 G HA2 0.564 4.524 3.960 -0.001 0.000 0.326 182 G HA3 0.564 4.524 3.960 -0.001 0.000 0.326 182 G C -0.938 174.098 174.900 0.227 0.000 1.073 182 G CA -0.427 44.810 45.100 0.228 0.000 1.030 182 G HN 0.419 nan 8.290 nan 0.000 0.448 183 L N 2.239 123.559 121.223 0.162 0.000 2.395 183 L HA 0.491 4.830 4.340 -0.001 0.000 0.269 183 L C 0.571 177.445 176.870 0.006 0.000 1.133 183 L CA -0.287 54.605 54.840 0.088 0.000 0.812 183 L CB 1.319 43.426 42.059 0.081 0.000 1.125 183 L HN 0.309 nan 8.230 nan 0.000 0.452 184 M N 2.565 122.096 119.600 -0.114 0.000 2.644 184 M HA 0.477 4.956 4.480 -0.001 0.000 0.316 184 M C -0.575 175.583 176.300 -0.237 0.000 1.200 184 M CA -0.612 54.453 55.300 -0.392 0.000 0.944 184 M CB 2.268 34.602 32.600 -0.442 0.000 1.691 184 M HN 0.382 nan 8.290 nan 0.000 0.471 185 K N 2.485 122.714 120.400 -0.285 0.000 2.463 185 K HA 0.605 4.924 4.320 -0.001 0.000 0.255 185 K C -1.739 174.768 176.600 -0.155 0.000 0.942 185 K CA -0.589 55.605 56.287 -0.156 0.000 0.814 185 K CB 1.216 33.654 32.500 -0.104 0.000 1.122 185 K HN 0.628 nan 8.250 nan 0.000 0.425 186 I N 0.433 120.937 120.570 -0.110 0.000 2.750 186 I HA 0.504 4.674 4.170 -0.001 0.000 0.308 186 I C 0.068 176.151 176.117 -0.056 0.000 1.016 186 I CA -0.694 60.559 61.300 -0.080 0.000 1.098 186 I CB 1.034 38.996 38.000 -0.064 0.000 1.279 186 I HN 0.611 nan 8.210 nan 0.000 0.454 187 D N 1.765 122.142 120.400 -0.038 0.000 2.453 187 D HA 0.147 4.787 4.640 -0.001 0.000 0.282 187 D C 0.673 176.956 176.300 -0.028 0.000 1.222 187 D CA -0.021 53.962 54.000 -0.029 0.000 1.079 187 D CB 0.213 41.003 40.800 -0.018 0.000 1.128 187 D HN 0.625 nan 8.370 nan 0.000 0.568 188 E N -1.393 118.794 120.200 -0.023 0.000 2.418 188 E HA -0.035 4.314 4.350 -0.001 0.000 0.197 188 E C 0.619 177.209 176.600 -0.017 0.000 1.026 188 E CA 0.613 57.000 56.400 -0.023 0.000 0.862 188 E CB 0.091 29.779 29.700 -0.020 0.000 0.799 188 E HN 0.310 nan 8.360 nan 0.000 0.518 189 E N -1.277 118.916 120.200 -0.012 0.000 2.501 189 E HA 0.200 4.550 4.350 -0.001 0.000 0.200 189 E C 0.885 177.486 176.600 0.001 0.000 1.016 189 E CA 0.400 56.797 56.400 -0.004 0.000 0.921 189 E CB 0.729 30.428 29.700 -0.001 0.000 1.034 189 E HN 0.253 nan 8.360 nan 0.000 0.468 190 G N 2.338 111.135 108.800 -0.005 0.000 2.179 190 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.260 190 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.260 190 G C 0.543 175.451 174.900 0.014 0.000 0.977 190 G CA 0.425 45.526 45.100 0.003 0.000 0.641 190 G HN 0.304 nan 8.290 nan 0.000 0.533 191 R N 0.594 121.099 120.500 0.009 0.000 2.442 191 R HA 0.514 4.854 4.340 -0.001 0.000 0.291 191 R C 0.683 176.981 176.300 -0.004 0.000 1.069 191 R CA -0.547 55.563 56.100 0.016 0.000 1.022 191 R CB 0.092 30.401 30.300 0.015 0.000 0.976 191 R HN 0.296 nan 8.270 nan 0.000 0.443 192 I N 6.590 127.163 120.570 0.004 0.000 2.529 192 I HA 0.011 4.180 4.170 -0.001 0.000 0.284 192 I C 1.249 177.346 176.117 -0.033 0.000 1.082 192 I CA 0.045 61.307 61.300 -0.063 0.000 1.406 192 I CB 1.078 39.038 38.000 -0.066 0.000 1.405 192 I HN 0.697 nan 8.210 nan 0.000 0.548 193 I N 2.703 123.224 120.570 -0.081 0.000 4.219 193 I HA 0.444 4.614 4.170 -0.001 0.000 0.329 193 I C -0.225 175.888 176.117 -0.006 0.000 1.427 193 I CA 0.154 61.447 61.300 -0.012 0.000 1.151 193 I CB 0.168 38.164 38.000 -0.006 0.000 1.369 193 I HN 0.809 nan 8.210 nan 0.000 0.521 194 E N 1.023 121.163 120.200 -0.100 0.000 2.745 194 E HA 0.432 4.781 4.350 -0.001 0.000 0.306 194 E C -2.156 174.336 176.600 -0.179 0.000 1.090 194 E CA -0.467 55.923 56.400 -0.015 0.000 0.893 194 E CB 1.425 31.123 29.700 -0.004 0.000 1.205 194 E HN 0.022 nan 8.360 nan 0.000 0.438 195 F N 1.450 121.412 119.950 0.020 0.000 2.613 195 F HA 0.925 5.452 4.527 -0.001 0.000 0.342 195 F C 0.079 175.895 175.800 0.028 0.000 1.066 195 F CA -0.169 57.847 58.000 0.025 0.000 1.002 195 F CB 2.399 41.407 39.000 0.013 0.000 1.319 195 F HN 0.526 nan 8.300 nan 0.000 0.495 196 A N 1.213 124.178 122.820 0.241 0.000 2.500 196 A HA 0.503 4.823 4.320 -0.001 0.000 0.288 196 A C -1.524 176.141 177.584 0.134 0.000 1.045 196 A CA -0.618 51.505 52.037 0.142 0.000 0.830 196 A CB 0.945 20.002 19.000 0.094 0.000 1.337 196 A HN 0.608 nan 8.150 nan 0.000 0.400 197 E N 2.152 122.413 120.200 0.103 0.000 2.129 197 E HA 0.406 4.755 4.350 -0.001 0.000 0.283 197 E C -0.079 176.556 176.600 0.059 0.000 1.080 197 E CA 0.221 56.670 56.400 0.082 0.000 0.867 197 E CB -0.180 29.552 29.700 0.053 0.000 1.056 197 E HN 0.459 nan 8.360 nan 0.000 0.404 198 K N 3.555 123.995 120.400 0.066 0.000 3.311 198 K HA -0.165 4.154 4.320 -0.001 0.000 0.270 198 K C -2.194 174.419 176.600 0.023 0.000 0.927 198 K CA 0.573 56.887 56.287 0.045 0.000 0.706 198 K CB -1.294 31.220 32.500 0.022 0.000 1.418 198 K HN 0.542 nan 8.250 nan 0.000 0.459 199 P HA -0.049 nan 4.420 nan 0.000 0.269 199 P C -0.245 177.040 177.300 -0.024 0.000 1.209 199 P CA 0.409 63.512 63.100 0.004 0.000 0.776 199 P CB 0.884 32.593 31.700 0.016 0.000 0.876 200 Q N 0.146 119.940 119.800 -0.012 0.000 3.022 200 Q HA 0.502 4.841 4.340 -0.001 0.000 0.313 200 Q C 0.887 176.886 176.000 -0.003 0.000 1.018 200 Q CA -0.635 55.158 55.803 -0.017 0.000 0.799 200 Q CB 1.341 30.073 28.738 -0.009 0.000 1.498 200 Q HN 0.619 nan 8.270 nan 0.000 0.494 201 G N 0.999 109.799 108.800 0.000 0.000 2.684 201 G HA2 -0.421 3.538 3.960 -0.001 0.000 0.342 201 G HA3 -0.421 3.538 3.960 -0.001 0.000 0.342 201 G C 0.588 175.501 174.900 0.021 0.000 1.316 201 G CA 1.210 46.316 45.100 0.011 0.000 0.994 201 G HN 0.757 nan 8.290 nan 0.000 0.541 202 E N -0.345 119.869 120.200 0.024 0.000 2.107 202 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 202 E C 2.487 179.110 176.600 0.038 0.000 0.982 202 E CA 1.236 57.654 56.400 0.031 0.000 0.809 202 E CB -0.134 29.581 29.700 0.025 0.000 0.756 202 E HN 0.468 nan 8.360 nan 0.000 0.459 203 Q N 1.336 121.155 119.800 0.032 0.000 2.135 203 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 203 Q C 2.045 178.075 176.000 0.049 0.000 0.981 203 Q CA 1.204 57.029 55.803 0.037 0.000 0.856 203 Q CB -0.270 28.486 28.738 0.030 0.000 0.902 203 Q HN 0.294 nan 8.270 nan 0.000 0.425 204 L N -0.011 121.234 121.223 0.036 0.000 2.027 204 L HA -0.165 4.175 4.340 -0.001 0.000 0.206 204 L C 2.084 179.048 176.870 0.155 0.000 1.074 204 L CA 1.838 56.697 54.840 0.032 0.000 0.745 204 L CB -0.732 41.291 42.059 -0.060 0.000 0.898 204 L HN 0.217 nan 8.230 nan 0.000 0.433 205 Q N 0.206 120.086 119.800 0.133 0.000 2.112 205 Q HA -0.193 4.147 4.340 -0.001 0.000 0.206 205 Q C 2.170 178.251 176.000 0.135 0.000 0.987 205 Q CA 1.803 57.703 55.803 0.161 0.000 0.858 205 Q CB -0.904 27.888 28.738 0.091 0.000 0.905 205 Q HN 0.687 nan 8.270 nan 0.000 0.420 206 A N -0.178 122.700 122.820 0.097 0.000 2.248 206 A HA -0.043 4.276 4.320 -0.001 0.000 0.210 206 A C 1.633 179.260 177.584 0.071 0.000 1.174 206 A CA 0.707 52.782 52.037 0.064 0.000 0.750 206 A CB -0.108 18.920 19.000 0.047 0.000 0.780 206 A HN 0.161 nan 8.150 nan 0.000 0.478 207 M N -0.625 119.062 119.600 0.144 0.000 2.371 207 M HA 0.186 4.666 4.480 -0.001 0.000 0.246 207 M C 0.145 176.506 176.300 0.101 0.000 1.103 207 M CA 0.177 55.567 55.300 0.150 0.000 1.010 207 M CB -0.615 32.112 32.600 0.211 0.000 1.457 207 M HN 0.174 nan 8.290 nan 0.000 0.486 208 K N 1.849 122.243 120.400 -0.009 0.000 2.472 208 K HA 0.200 4.520 4.320 -0.001 0.000 0.280 208 K C -0.002 176.444 176.600 -0.258 0.000 1.028 208 K CA -0.019 56.029 56.287 -0.397 0.000 1.045 208 K CB 0.556 32.853 32.500 -0.338 0.000 0.902 208 K HN 0.099 nan 8.250 nan 0.000 0.478 209 V N -0.991 118.742 119.914 -0.302 0.000 3.164 209 V HA 0.412 4.531 4.120 -0.001 0.000 0.313 209 V C -0.602 175.381 176.094 -0.185 0.000 1.188 209 V CA -0.996 61.192 62.300 -0.186 0.000 1.058 209 V CB 1.929 33.669 31.823 -0.138 0.000 1.110 209 V HN 0.593 nan 8.190 nan 0.000 0.453 210 D N 0.826 121.148 120.400 -0.130 0.000 2.518 210 D HA 0.278 4.917 4.640 -0.001 0.000 0.230 210 D C 1.404 177.644 176.300 -0.100 0.000 1.138 210 D CA 0.311 54.244 54.000 -0.111 0.000 0.964 210 D CB 0.551 41.300 40.800 -0.085 0.000 1.011 210 D HN 0.837 nan 8.370 nan 0.000 0.517 211 T N -0.431 114.056 114.554 -0.112 0.000 2.946 211 T HA -0.199 4.151 4.350 -0.001 0.000 0.270 211 T C 1.760 176.411 174.700 -0.082 0.000 1.129 211 T CA 1.224 63.266 62.100 -0.097 0.000 1.103 211 T CB -0.326 68.481 68.868 -0.100 0.000 0.839 211 T HN 0.242 nan 8.240 nan 0.000 0.544 212 T N 2.168 116.677 114.554 -0.075 0.000 2.746 212 T HA 0.010 4.360 4.350 -0.001 0.000 0.267 212 T C 1.841 176.507 174.700 -0.058 0.000 1.039 212 T CA 1.239 63.301 62.100 -0.063 0.000 1.142 212 T CB -0.495 68.339 68.868 -0.056 0.000 0.866 212 T HN 0.461 nan 8.240 nan 0.000 0.444 213 I N 1.023 121.559 120.570 -0.057 0.000 2.248 213 I HA -0.148 4.021 4.170 -0.001 0.000 0.248 213 I C 1.605 177.693 176.117 -0.049 0.000 1.107 213 I CA 0.940 62.212 61.300 -0.047 0.000 1.373 213 I CB -0.322 37.651 38.000 -0.046 0.000 1.055 213 I HN 0.200 nan 8.210 nan 0.000 0.418 214 L N 0.397 121.582 121.223 -0.062 0.000 2.627 214 L HA 0.186 4.525 4.340 -0.001 0.000 0.233 214 L C 1.586 178.400 176.870 -0.094 0.000 1.144 214 L CA 1.075 55.870 54.840 -0.076 0.000 0.892 214 L CB -1.528 40.478 42.059 -0.089 0.000 1.039 214 L HN 0.550 nan 8.230 nan 0.000 0.442 215 G N 0.063 108.817 108.800 -0.076 0.000 2.132 215 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.234 215 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.234 215 G C 0.068 174.921 174.900 -0.079 0.000 0.989 215 G CA 0.162 45.218 45.100 -0.074 0.000 0.676 215 G HN 0.278 nan 8.290 nan 0.000 0.522 216 L N 0.929 122.104 121.223 -0.080 0.000 2.453 216 L HA 0.638 4.978 4.340 -0.001 0.000 0.261 216 L C 0.759 177.591 176.870 -0.062 0.000 1.179 216 L CA -0.480 54.314 54.840 -0.077 0.000 0.813 216 L CB 0.767 42.778 42.059 -0.080 0.000 1.110 216 L HN 0.237 nan 8.230 nan 0.000 0.466 217 D N 0.855 121.222 120.400 -0.056 0.000 2.472 217 D HA -0.058 4.581 4.640 -0.001 0.000 0.237 217 D C 0.464 176.737 176.300 -0.045 0.000 1.141 217 D CA 0.344 54.317 54.000 -0.046 0.000 0.875 217 D CB 0.894 41.670 40.800 -0.040 0.000 1.192 217 D HN 0.598 nan 8.370 nan 0.000 0.450 218 D N 1.571 121.947 120.400 -0.040 0.000 2.178 218 D HA -0.127 4.512 4.640 -0.001 0.000 0.202 218 D C 1.462 177.739 176.300 -0.038 0.000 0.974 218 D CA 1.036 55.012 54.000 -0.040 0.000 0.841 218 D CB 0.243 41.023 40.800 -0.034 0.000 0.953 218 D HN 0.257 nan 8.370 nan 0.000 0.478 219 K N 0.740 121.120 120.400 -0.033 0.000 2.067 219 K HA 0.111 4.430 4.320 -0.001 0.000 0.203 219 K C 1.481 178.062 176.600 -0.031 0.000 1.048 219 K CA 0.790 57.059 56.287 -0.029 0.000 0.954 219 K CB 0.107 32.593 32.500 -0.022 0.000 0.737 219 K HN -0.090 nan 8.250 nan 0.000 0.444 220 R N 0.033 120.513 120.500 -0.033 0.000 2.357 220 R HA 0.030 4.370 4.340 -0.001 0.000 0.202 220 R C 1.523 177.796 176.300 -0.045 0.000 1.047 220 R CA 0.626 56.706 56.100 -0.033 0.000 1.034 220 R CB -0.081 30.199 30.300 -0.034 0.000 0.875 220 R HN 0.224 nan 8.270 nan 0.000 0.473 221 A N 0.800 123.589 122.820 -0.052 0.000 1.973 221 A HA -0.037 4.283 4.320 -0.001 0.000 0.210 221 A C 1.962 179.499 177.584 -0.077 0.000 1.200 221 A CA 0.381 52.376 52.037 -0.070 0.000 0.707 221 A CB -0.000 18.957 19.000 -0.070 0.000 0.862 221 A HN 0.121 nan 8.150 nan 0.000 0.461 222 K N 0.717 121.081 120.400 -0.060 0.000 2.097 222 K HA -0.180 4.139 4.320 -0.001 0.000 0.205 222 K C 1.860 178.430 176.600 -0.051 0.000 1.050 222 K CA 1.669 57.921 56.287 -0.059 0.000 0.938 222 K CB -0.106 32.369 32.500 -0.041 0.000 0.718 222 K HN 0.735 nan 8.250 nan 0.000 0.442 223 E N -0.306 119.874 120.200 -0.034 0.000 2.230 223 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 223 E C 0.364 176.963 176.600 -0.001 0.000 0.987 223 E CA 0.521 56.914 56.400 -0.011 0.000 0.841 223 E CB 0.069 29.767 29.700 -0.004 0.000 0.783 223 E HN 0.263 nan 8.360 nan 0.000 0.481 224 M N 1.954 121.536 119.600 -0.030 0.000 2.634 224 M HA 0.267 4.746 4.480 -0.001 0.000 0.211 224 M C -2.280 173.958 176.300 -0.104 0.000 1.019 224 M CA -1.572 53.716 55.300 -0.021 0.000 0.834 224 M CB 1.889 34.473 32.600 -0.027 0.000 1.376 224 M HN -0.141 nan 8.290 nan 0.000 0.465 225 P HA 0.134 nan 4.420 nan 0.000 0.256 225 P C -0.705 176.191 177.300 -0.674 0.000 1.384 225 P CA 0.394 63.215 63.100 -0.465 0.000 0.879 225 P CB -0.186 31.168 31.700 -0.576 0.000 1.403 226 F N 1.360 121.255 119.950 -0.091 0.000 2.520 226 F HA 0.493 5.019 4.527 -0.001 0.000 0.322 226 F C 0.752 176.467 175.800 -0.143 0.000 1.103 226 F CA -1.424 56.511 58.000 -0.108 0.000 0.926 226 F CB 1.868 40.803 39.000 -0.108 0.000 1.154 226 F HN -0.270 nan 8.300 nan 0.000 0.453 227 I N 0.915 121.508 120.570 0.039 0.000 2.509 227 I HA 0.944 5.114 4.170 -0.001 0.000 0.293 227 I C -0.889 175.188 176.117 -0.066 0.000 1.020 227 I CA -0.967 60.297 61.300 -0.060 0.000 1.088 227 I CB 1.850 39.806 38.000 -0.073 0.000 1.267 227 I HN 0.606 nan 8.210 nan 0.000 0.430 228 A N 3.696 126.430 122.820 -0.144 0.000 2.356 228 A HA 0.713 5.032 4.320 -0.001 0.000 0.323 228 A C -0.164 177.381 177.584 -0.065 0.000 1.119 228 A CA -0.625 51.359 52.037 -0.088 0.000 0.790 228 A CB 1.744 20.630 19.000 -0.190 0.000 1.273 228 A HN 0.803 nan 8.150 nan 0.000 0.452 229 S N 0.642 116.393 115.700 0.085 0.000 2.579 229 S HA 0.436 4.905 4.470 -0.001 0.000 0.275 229 S C 0.549 175.119 174.600 -0.049 0.000 1.345 229 S CA 0.361 58.633 58.200 0.121 0.000 1.031 229 S CB -0.056 63.346 63.200 0.337 0.000 0.892 229 S HN 0.891 nan 8.310 nan 0.000 0.529 230 M N 2.224 121.697 119.600 -0.212 0.000 3.262 230 M HA 0.413 4.892 4.480 -0.001 0.000 0.450 230 M C 0.739 176.889 176.300 -0.250 0.000 1.524 230 M CA -0.115 54.924 55.300 -0.434 0.000 0.770 230 M CB -0.017 31.953 32.600 -1.051 0.000 1.459 230 M HN 0.879 nan 8.290 nan 0.000 0.517 231 G N 1.951 110.635 108.800 -0.194 0.000 2.166 231 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 231 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 231 G C -0.116 174.401 174.900 -0.639 0.000 0.986 231 G CA 0.507 45.476 45.100 -0.218 0.000 0.683 231 G HN 0.651 nan 8.290 nan 0.000 0.527 232 I N 0.321 120.380 120.570 -0.852 0.000 2.355 232 I HA 0.582 4.751 4.170 -0.001 0.000 0.288 232 I C -0.268 175.548 176.117 -0.502 0.000 0.999 232 I CA -1.038 59.937 61.300 -0.541 0.000 1.163 232 I CB 1.040 38.828 38.000 -0.354 0.000 1.316 232 I HN 0.102 nan 8.210 nan 0.000 0.454 233 Y N 4.272 124.747 120.300 0.292 0.000 2.562 233 Y HA 0.621 5.171 4.550 -0.001 0.000 0.345 233 Y C -0.535 175.457 175.900 0.154 0.000 1.045 233 Y CA -1.229 57.059 58.100 0.313 0.000 1.028 233 Y CB 1.845 40.465 38.460 0.266 0.000 1.297 233 Y HN 0.060 nan 8.280 nan 0.000 0.463 234 V N 4.166 124.130 119.914 0.084 0.000 2.487 234 V HA 0.526 4.646 4.120 -0.001 0.000 0.298 234 V C -0.499 175.402 176.094 -0.321 0.000 1.028 234 V CA -0.695 61.420 62.300 -0.309 0.000 0.860 234 V CB 1.696 33.027 31.823 -0.820 0.000 0.991 234 V HN 0.617 nan 8.190 nan 0.000 0.427 235 I N 2.735 123.169 120.570 -0.226 0.000 2.533 235 I HA 0.362 4.531 4.170 -0.001 0.000 0.290 235 I C 0.160 176.197 176.117 -0.133 0.000 1.056 235 I CA -0.375 60.880 61.300 -0.076 0.000 1.057 235 I CB 2.568 40.663 38.000 0.158 0.000 1.240 235 I HN 0.524 nan 8.210 nan 0.000 0.423 236 S N 5.024 120.723 115.700 -0.000 0.000 2.549 236 S HA 0.060 4.529 4.470 -0.001 0.000 0.283 236 S C 1.140 175.654 174.600 -0.145 0.000 1.320 236 S CA -0.338 57.848 58.200 -0.022 0.000 1.058 236 S CB 1.248 64.504 63.200 0.093 0.000 0.882 236 S HN 0.637 nan 8.310 nan 0.000 0.498 237 K N 2.454 122.662 120.400 -0.320 0.000 2.015 237 K HA -0.278 4.042 4.320 -0.001 0.000 0.220 237 K C 1.157 177.710 176.600 -0.078 0.000 1.055 237 K CA 2.583 58.612 56.287 -0.430 0.000 0.951 237 K CB -0.428 31.880 32.500 -0.320 0.000 0.725 237 K HN 0.683 nan 8.250 nan 0.000 0.449 238 D N 0.083 120.472 120.400 -0.018 0.000 2.116 238 D HA -0.194 4.445 4.640 -0.001 0.000 0.193 238 D C 1.909 178.255 176.300 0.076 0.000 0.998 238 D CA 1.615 55.642 54.000 0.045 0.000 0.836 238 D CB -0.323 40.496 40.800 0.033 0.000 0.951 238 D HN 0.059 nan 8.370 nan 0.000 0.449 239 V N 0.533 120.489 119.914 0.069 0.000 2.252 239 V HA -0.334 3.785 4.120 -0.001 0.000 0.249 239 V C 2.315 178.495 176.094 0.142 0.000 1.056 239 V CA 2.009 64.367 62.300 0.096 0.000 1.022 239 V CB -0.571 31.309 31.823 0.095 0.000 0.641 239 V HN 0.193 nan 8.190 nan 0.000 0.445 240 M N 0.056 119.771 119.600 0.192 0.000 2.082 240 M HA -0.200 4.280 4.480 -0.001 0.000 0.258 240 M C 1.946 178.412 176.300 0.276 0.000 1.071 240 M CA 2.142 57.624 55.300 0.304 0.000 1.103 240 M CB -0.818 32.088 32.600 0.510 0.000 1.307 240 M HN 0.290 nan 8.290 nan 0.000 0.409 241 L N 0.493 121.872 121.223 0.260 0.000 2.012 241 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 241 L C 2.069 179.034 176.870 0.159 0.000 1.073 241 L CA 2.573 57.540 54.840 0.212 0.000 0.748 241 L CB -1.398 40.773 42.059 0.187 0.000 0.891 241 L HN 0.627 nan 8.230 nan 0.000 0.431 242 N N -0.577 118.203 118.700 0.134 0.000 2.043 242 N HA -0.216 4.523 4.740 -0.001 0.000 0.193 242 N C 1.844 177.425 175.510 0.119 0.000 1.037 242 N CA 2.255 55.367 53.050 0.103 0.000 0.851 242 N CB -0.402 38.136 38.487 0.085 0.000 1.027 242 N HN 0.460 nan 8.380 nan 0.000 0.422 243 L N -0.045 121.270 121.223 0.154 0.000 2.012 243 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 243 L C 2.191 179.199 176.870 0.229 0.000 1.073 243 L CA 0.989 55.955 54.840 0.210 0.000 0.748 243 L CB -0.450 41.702 42.059 0.154 0.000 0.891 243 L HN 0.290 nan 8.230 nan 0.000 0.431 244 L N -1.070 120.275 121.223 0.203 0.000 2.341 244 L HA -0.075 4.264 4.340 -0.001 0.000 0.214 244 L C 2.722 179.683 176.870 0.152 0.000 1.115 244 L CA 0.556 55.515 54.840 0.198 0.000 0.820 244 L CB -0.334 41.859 42.059 0.224 0.000 0.944 244 L HN 0.287 nan 8.230 nan 0.000 0.452 245 R N 0.089 120.666 120.500 0.127 0.000 2.074 245 R HA -0.058 4.281 4.340 -0.001 0.000 0.218 245 R C 1.446 177.778 176.300 0.053 0.000 1.137 245 R CA 1.175 57.329 56.100 0.090 0.000 0.998 245 R CB 0.197 30.551 30.300 0.089 0.000 0.895 245 R HN 0.251 nan 8.270 nan 0.000 0.442 246 D N 0.729 121.152 120.400 0.037 0.000 2.232 246 D HA -0.051 4.589 4.640 -0.001 0.000 0.220 246 D C 1.860 178.112 176.300 -0.080 0.000 0.982 246 D CA 0.590 54.583 54.000 -0.012 0.000 0.892 246 D CB -0.154 40.639 40.800 -0.011 0.000 1.040 246 D HN 0.004 nan 8.370 nan 0.000 0.463 247 K N 0.518 120.851 120.400 -0.112 0.000 1.991 247 K HA -0.073 4.247 4.320 -0.001 0.000 0.212 247 K C 0.871 177.066 176.600 -0.676 0.000 1.049 247 K CA 0.936 56.986 56.287 -0.395 0.000 0.932 247 K CB -0.546 31.790 32.500 -0.275 0.000 0.717 247 K HN 0.230 nan 8.250 nan 0.000 0.441 248 F N 0.920 120.870 119.950 -0.001 0.000 2.577 248 F HA 0.232 4.758 4.527 -0.001 0.000 0.342 248 F C -1.725 174.086 175.800 0.018 0.000 1.479 248 F CA -1.880 56.118 58.000 -0.004 0.000 1.110 248 F CB 1.113 40.093 39.000 -0.033 0.000 1.306 248 F HN -0.020 nan 8.300 nan 0.000 0.554 249 P HA -0.077 nan 4.420 nan 0.000 0.226 249 P C 1.210 178.573 177.300 0.104 0.000 1.146 249 P CA 1.135 64.294 63.100 0.099 0.000 0.773 249 P CB 0.367 32.098 31.700 0.051 0.000 0.772 250 G N -1.040 107.830 108.800 0.117 0.000 3.519 250 G HA2 0.410 4.370 3.960 -0.001 0.000 0.269 250 G HA3 0.410 4.370 3.960 -0.001 0.000 0.269 250 G C 0.385 175.361 174.900 0.126 0.000 1.028 250 G CA 0.101 45.265 45.100 0.107 0.000 0.809 250 G HN 0.404 nan 8.290 nan 0.000 0.521 251 A N 0.633 123.544 122.820 0.151 0.000 2.409 251 A HA 0.478 4.797 4.320 -0.001 0.000 0.262 251 A C 1.043 178.704 177.584 0.129 0.000 1.113 251 A CA -0.446 51.661 52.037 0.117 0.000 0.790 251 A CB 0.510 19.551 19.000 0.068 0.000 1.046 251 A HN 0.198 nan 8.150 nan 0.000 0.496 252 N N 1.060 119.846 118.700 0.142 0.000 2.349 252 N HA -0.016 4.723 4.740 -0.001 0.000 0.180 252 N C -0.653 174.985 175.510 0.213 0.000 1.024 252 N CA 0.690 53.875 53.050 0.224 0.000 0.869 252 N CB 0.006 38.695 38.487 0.336 0.000 1.022 252 N HN 0.656 nan 8.380 nan 0.000 0.433 253 D N 0.587 121.082 120.400 0.158 0.000 2.249 253 D HA 0.089 4.728 4.640 -0.001 0.000 0.246 253 D C 0.724 177.072 176.300 0.080 0.000 1.114 253 D CA -0.454 53.630 54.000 0.139 0.000 0.854 253 D CB 1.148 42.007 40.800 0.099 0.000 1.132 253 D HN -0.089 nan 8.370 nan 0.000 0.461 254 F N 2.258 122.191 119.950 -0.030 0.000 1.999 254 F HA 0.008 4.535 4.527 -0.001 0.000 0.293 254 F C 2.321 177.990 175.800 -0.219 0.000 1.173 254 F CA 1.870 59.806 58.000 -0.106 0.000 1.162 254 F CB -0.412 38.542 39.000 -0.075 0.000 0.981 254 F HN 0.442 nan 8.300 nan 0.000 0.479 255 G N -1.762 107.017 108.800 -0.034 0.000 2.776 255 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.209 255 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.209 255 G C 1.531 176.299 174.900 -0.221 0.000 1.145 255 G CA 0.837 45.786 45.100 -0.252 0.000 0.791 255 G HN 0.449 nan 8.290 nan 0.000 0.530 256 S N -0.842 114.772 115.700 -0.144 0.000 2.486 256 S HA 0.153 4.623 4.470 -0.001 0.000 0.220 256 S C 1.877 176.343 174.600 -0.224 0.000 1.011 256 S CA 0.999 59.122 58.200 -0.129 0.000 0.921 256 S CB 0.208 63.394 63.200 -0.024 0.000 0.785 256 S HN 0.548 nan 8.310 nan 0.000 0.517 257 E N -0.412 119.610 120.200 -0.297 0.000 3.100 257 E HA 0.155 4.504 4.350 -0.001 0.000 0.191 257 E C 1.810 178.029 176.600 -0.635 0.000 1.097 257 E CA 0.532 56.711 56.400 -0.368 0.000 1.339 257 E CB -0.151 29.404 29.700 -0.242 0.000 1.330 257 E HN 0.152 nan 8.360 nan 0.000 0.511 258 V N 2.560 122.061 119.914 -0.688 0.000 2.439 258 V HA -0.269 3.851 4.120 -0.001 0.000 0.253 258 V C 2.155 177.736 176.094 -0.855 0.000 1.074 258 V CA 1.352 63.111 62.300 -0.903 0.000 1.076 258 V CB -0.480 30.823 31.823 -0.867 0.000 0.664 258 V HN 0.288 nan 8.190 nan 0.000 0.461 259 I N -0.297 119.790 120.570 -0.805 0.000 2.206 259 I HA -0.031 4.138 4.170 -0.001 0.000 0.239 259 I C 0.166 175.880 176.117 -0.671 0.000 1.078 259 I CA 1.335 62.216 61.300 -0.698 0.000 1.367 259 I CB -2.565 35.004 38.000 -0.718 0.000 1.078 259 I HN 0.307 nan 8.210 nan 0.000 0.413 260 P HA -0.125 nan 4.420 nan 0.000 0.216 260 P C 1.680 178.800 177.300 -0.299 0.000 1.150 260 P CA 1.755 64.470 63.100 -0.642 0.000 0.843 260 P CB -0.187 31.195 31.700 -0.530 0.000 0.787 261 G N -0.143 108.375 108.800 -0.469 0.000 2.418 261 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 261 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 261 G C 1.627 176.484 174.900 -0.071 0.000 1.158 261 G CA 0.915 45.768 45.100 -0.413 0.000 0.771 261 G HN 0.310 nan 8.290 nan 0.000 0.545 262 A N 0.574 123.284 122.820 -0.184 0.000 1.858 262 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 262 A C 2.537 180.156 177.584 0.059 0.000 1.190 262 A CA 2.604 54.648 52.037 0.012 0.000 0.617 262 A CB -1.229 17.733 19.000 -0.063 0.000 0.827 262 A HN 0.295 nan 8.150 nan 0.000 0.443 263 T N 1.080 115.662 114.554 0.046 0.000 2.653 263 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 263 T C 2.144 176.909 174.700 0.109 0.000 1.035 263 T CA 2.396 64.571 62.100 0.125 0.000 1.154 263 T CB -0.689 68.337 68.868 0.264 0.000 0.862 263 T HN 0.817 nan 8.240 nan 0.000 0.441 264 S N 1.322 117.084 115.700 0.102 0.000 2.547 264 S HA 0.093 4.563 4.470 -0.001 0.000 0.235 264 S C 1.687 176.346 174.600 0.098 0.000 0.980 264 S CA 0.458 58.718 58.200 0.100 0.000 0.941 264 S CB -0.606 62.656 63.200 0.104 0.000 0.763 264 S HN 0.480 nan 8.310 nan 0.000 0.532 265 L N 0.582 121.871 121.223 0.109 0.000 2.607 265 L HA 0.348 4.688 4.340 -0.001 0.000 0.228 265 L C 1.741 178.650 176.870 0.064 0.000 1.123 265 L CA 0.385 55.279 54.840 0.090 0.000 0.890 265 L CB -0.769 41.357 42.059 0.112 0.000 1.103 265 L HN 0.576 nan 8.230 nan 0.000 0.468 266 G N 0.389 109.227 108.800 0.064 0.000 2.141 266 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.242 266 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.242 266 G C 0.295 175.224 174.900 0.048 0.000 0.982 266 G CA -0.094 45.036 45.100 0.050 0.000 0.662 266 G HN 0.239 nan 8.290 nan 0.000 0.527 267 M N -0.277 119.359 119.600 0.059 0.000 2.241 267 M HA 0.281 4.760 4.480 -0.001 0.000 0.335 267 M C 1.070 177.403 176.300 0.054 0.000 1.122 267 M CA -0.295 55.038 55.300 0.055 0.000 1.164 267 M CB 0.664 33.302 32.600 0.065 0.000 1.459 267 M HN 0.168 nan 8.290 nan 0.000 0.461 268 R N 1.803 122.328 120.500 0.041 0.000 2.272 268 R HA 0.311 4.650 4.340 -0.001 0.000 0.334 268 R C -1.627 174.707 176.300 0.058 0.000 1.117 268 R CA -0.149 55.971 56.100 0.035 0.000 0.966 268 R CB 0.045 30.347 30.300 0.003 0.000 1.049 268 R HN 0.504 nan 8.270 nan 0.000 0.477 269 V N 5.089 125.053 119.914 0.084 0.000 2.293 269 V HA 0.171 4.290 4.120 -0.001 0.000 0.275 269 V C -0.183 175.985 176.094 0.124 0.000 1.021 269 V CA -0.663 61.714 62.300 0.128 0.000 0.815 269 V CB 1.146 33.073 31.823 0.173 0.000 1.025 269 V HN 0.664 nan 8.190 nan 0.000 0.448 270 Q N 2.929 122.805 119.800 0.126 0.000 2.222 270 Q HA 0.775 5.115 4.340 -0.001 0.000 0.252 270 Q C -0.151 175.960 176.000 0.185 0.000 0.926 270 Q CA -0.109 55.767 55.803 0.122 0.000 0.899 270 Q CB 1.887 30.679 28.738 0.090 0.000 1.250 270 Q HN 0.879 nan 8.270 nan 0.000 0.441 271 A N 2.754 125.672 122.820 0.163 0.000 2.305 271 A HA 0.526 4.846 4.320 -0.001 0.000 0.322 271 A C -1.781 175.967 177.584 0.273 0.000 1.187 271 A CA -0.366 51.792 52.037 0.202 0.000 0.825 271 A CB 0.478 19.536 19.000 0.095 0.000 1.164 271 A HN 0.722 nan 8.150 nan 0.000 0.498 272 Y N 2.922 123.360 120.300 0.230 0.000 2.338 272 Y HA 0.475 5.025 4.550 -0.001 0.000 0.328 272 Y C -0.391 175.602 175.900 0.154 0.000 0.965 272 Y CA -1.106 57.145 58.100 0.253 0.000 1.208 272 Y CB 1.285 40.063 38.460 0.530 0.000 1.132 272 Y HN 0.719 nan 8.280 nan 0.000 0.469 273 L N 7.831 128.865 121.223 -0.314 0.000 2.559 273 L HA 0.105 4.445 4.340 -0.001 0.000 0.274 273 L C -1.271 175.432 176.870 -0.279 0.000 1.205 273 L CA 0.404 55.087 54.840 -0.261 0.000 0.907 273 L CB -0.215 41.682 42.059 -0.269 0.000 1.153 273 L HN 0.671 nan 8.230 nan 0.000 0.490 274 Y N 4.563 124.733 120.300 -0.217 0.000 2.342 274 Y HA 0.502 5.051 4.550 -0.001 0.000 0.334 274 Y C -0.881 174.934 175.900 -0.142 0.000 1.067 274 Y CA -0.766 57.236 58.100 -0.163 0.000 1.128 274 Y CB 1.309 39.637 38.460 -0.221 0.000 1.200 274 Y HN 0.799 nan 8.280 nan 0.000 0.464 275 D N 3.673 123.603 120.400 -0.784 0.000 2.620 275 D HA 0.654 5.293 4.640 -0.001 0.000 0.252 275 D C -0.536 175.435 176.300 -0.548 0.000 1.207 275 D CA 0.437 54.151 54.000 -0.477 0.000 0.884 275 D CB 1.286 41.926 40.800 -0.268 0.000 1.262 275 D HN 1.037 nan 8.370 nan 0.000 0.552 276 G N 1.798 110.480 108.800 -0.198 0.000 2.368 276 G HA2 0.117 4.076 3.960 -0.001 0.000 0.302 276 G HA3 0.117 4.076 3.960 -0.001 0.000 0.302 276 G C -1.628 173.477 174.900 0.342 0.000 1.329 276 G CA -1.131 43.991 45.100 0.037 0.000 0.935 276 G HN 0.385 nan 8.290 nan 0.000 0.590 277 Y N -0.556 119.903 120.300 0.265 0.000 2.712 277 Y HA 0.446 4.995 4.550 -0.001 0.000 0.333 277 Y C -0.044 176.114 175.900 0.430 0.000 1.225 277 Y CA 0.645 58.921 58.100 0.293 0.000 1.499 277 Y CB 0.635 39.251 38.460 0.260 0.000 1.288 277 Y HN 0.764 nan 8.280 nan 0.000 0.575 278 W N 7.562 128.428 121.300 -0.723 0.000 3.651 278 W HA 0.391 5.050 4.660 -0.001 0.000 0.322 278 W C -1.969 174.154 176.519 -0.660 0.000 1.132 278 W CA -0.508 56.488 57.345 -0.581 0.000 1.277 278 W CB 0.960 30.157 29.460 -0.438 0.000 1.249 278 W HN 0.474 nan 8.180 nan 0.000 0.448 279 E N 3.453 122.984 120.200 -1.114 0.000 2.314 279 E HA 0.146 4.495 4.350 -0.001 0.000 0.272 279 E C -1.560 174.442 176.600 -0.997 0.000 0.884 279 E CA -0.809 55.116 56.400 -0.792 0.000 0.753 279 E CB 2.409 31.854 29.700 -0.425 0.000 1.213 279 E HN 0.342 nan 8.360 nan 0.000 0.432 280 D N 2.393 122.379 120.400 -0.690 0.000 2.295 280 D HA 0.196 4.835 4.640 -0.001 0.000 0.248 280 D C 0.497 176.722 176.300 -0.126 0.000 1.154 280 D CA -0.310 53.467 54.000 -0.372 0.000 0.857 280 D CB 0.435 41.156 40.800 -0.132 0.000 1.117 280 D HN 0.480 nan 8.370 nan 0.000 0.468 281 I N 0.984 121.529 120.570 -0.040 0.000 3.531 281 I HA 0.465 4.634 4.170 -0.001 0.000 0.341 281 I C 0.930 177.131 176.117 0.140 0.000 1.550 281 I CA -0.723 60.620 61.300 0.073 0.000 1.087 281 I CB 0.749 38.808 38.000 0.098 0.000 1.408 281 I HN 0.313 nan 8.210 nan 0.000 0.484 282 G N 0.737 109.576 108.800 0.064 0.000 2.985 282 G HA2 0.106 4.065 3.960 -0.001 0.000 0.209 282 G HA3 0.106 4.065 3.960 -0.001 0.000 0.209 282 G C 0.444 175.354 174.900 0.016 0.000 1.165 282 G CA 0.154 45.266 45.100 0.020 0.000 0.776 282 G HN 0.396 nan 8.290 nan 0.000 0.541 283 T N 1.306 115.897 114.554 0.061 0.000 2.875 283 T HA 0.277 4.627 4.350 -0.001 0.000 0.284 283 T C 1.465 176.232 174.700 0.111 0.000 0.995 283 T CA -0.689 61.448 62.100 0.062 0.000 1.060 283 T CB 1.665 70.571 68.868 0.063 0.000 0.967 283 T HN -0.195 nan 8.240 nan 0.000 0.476 284 I N 1.923 122.538 120.570 0.075 0.000 2.163 284 I HA -0.140 4.029 4.170 -0.001 0.000 0.243 284 I C 2.393 178.632 176.117 0.204 0.000 1.085 284 I CA 1.695 63.063 61.300 0.114 0.000 1.347 284 I CB -0.733 37.299 38.000 0.053 0.000 1.044 284 I HN 0.825 nan 8.210 nan 0.000 0.408 285 E N 0.785 121.072 120.200 0.145 0.000 2.028 285 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 285 E C 2.322 179.057 176.600 0.224 0.000 0.988 285 E CA 1.425 57.926 56.400 0.168 0.000 0.799 285 E CB -0.006 29.758 29.700 0.106 0.000 0.755 285 E HN 0.402 nan 8.360 nan 0.000 0.447 286 A N 0.603 123.524 122.820 0.169 0.000 1.908 286 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 286 A C 2.059 179.743 177.584 0.167 0.000 1.181 286 A CA 1.548 53.668 52.037 0.139 0.000 0.627 286 A CB -1.002 18.054 19.000 0.093 0.000 0.818 286 A HN 0.526 nan 8.150 nan 0.000 0.445 287 F N -0.919 119.069 119.950 0.064 0.000 2.102 287 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 287 F C 2.128 177.986 175.800 0.096 0.000 1.105 287 F CA 1.946 59.980 58.000 0.057 0.000 1.239 287 F CB -0.663 38.366 39.000 0.048 0.000 0.991 287 F HN 0.388 nan 8.300 nan 0.000 0.474 288 Y N 1.762 122.138 120.300 0.128 0.000 2.030 288 Y HA -0.359 4.191 4.550 -0.001 0.000 0.274 288 Y C 2.445 178.309 175.900 -0.059 0.000 1.153 288 Y CA 2.371 60.483 58.100 0.020 0.000 1.115 288 Y CB -1.152 37.351 38.460 0.072 0.000 0.969 288 Y HN 0.077 nan 8.280 nan 0.000 0.488 289 N N 0.559 119.276 118.700 0.027 0.000 2.011 289 N HA -0.275 4.464 4.740 -0.001 0.000 0.199 289 N C 2.028 177.467 175.510 -0.118 0.000 1.047 289 N CA 2.016 55.025 53.050 -0.070 0.000 0.863 289 N CB -1.251 37.285 38.487 0.081 0.000 1.056 289 N HN 0.551 nan 8.380 nan 0.000 0.427 290 A N 1.414 124.190 122.820 -0.072 0.000 1.986 290 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 290 A C 2.082 179.582 177.584 -0.139 0.000 1.171 290 A CA 1.477 53.474 52.037 -0.066 0.000 0.640 290 A CB -0.500 18.461 19.000 -0.066 0.000 0.811 290 A HN 0.345 nan 8.150 nan 0.000 0.451 291 N N -0.206 118.328 118.700 -0.276 0.000 2.135 291 N HA -0.009 4.730 4.740 -0.001 0.000 0.186 291 N C 1.603 176.975 175.510 -0.230 0.000 1.027 291 N CA 1.250 54.131 53.050 -0.282 0.000 0.849 291 N CB -0.236 37.988 38.487 -0.439 0.000 1.002 291 N HN 0.474 nan 8.380 nan 0.000 0.425 292 L N 0.579 121.595 121.223 -0.345 0.000 2.465 292 L HA 0.019 4.359 4.340 -0.001 0.000 0.224 292 L C 2.112 178.929 176.870 -0.089 0.000 1.145 292 L CA 0.302 54.959 54.840 -0.305 0.000 0.834 292 L CB -0.526 41.208 42.059 -0.543 0.000 0.944 292 L HN 0.173 nan 8.230 nan 0.000 0.451 293 G N -0.228 108.525 108.800 -0.078 0.000 2.708 293 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.210 293 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.210 293 G C 1.403 176.298 174.900 -0.009 0.000 1.141 293 G CA -0.075 45.017 45.100 -0.013 0.000 0.788 293 G HN 0.185 nan 8.290 nan 0.000 0.531 294 I N 1.756 122.325 120.570 -0.001 0.000 3.251 294 I HA 0.009 4.178 4.170 -0.001 0.000 0.277 294 I C 2.046 178.171 176.117 0.014 0.000 1.268 294 I CA 1.221 62.535 61.300 0.024 0.000 1.449 294 I CB -0.391 37.662 38.000 0.089 0.000 1.083 294 I HN 0.228 nan 8.210 nan 0.000 0.464 295 T N -2.680 111.886 114.554 0.020 0.000 3.248 295 T HA 0.115 4.465 4.350 -0.001 0.000 0.271 295 T C 0.714 175.416 174.700 0.003 0.000 1.005 295 T CA -0.439 61.677 62.100 0.026 0.000 0.902 295 T CB -0.284 68.626 68.868 0.070 0.000 1.102 295 T HN 0.079 nan 8.240 nan 0.000 0.548 296 K N 2.339 122.734 120.400 -0.010 0.000 2.361 296 K HA 0.080 4.399 4.320 -0.001 0.000 0.283 296 K C 1.061 177.640 176.600 -0.035 0.000 1.078 296 K CA -0.100 56.169 56.287 -0.030 0.000 1.041 296 K CB 0.286 32.774 32.500 -0.019 0.000 0.932 296 K HN 0.250 nan 8.250 nan 0.000 0.462 297 K N 3.051 123.421 120.400 -0.049 0.000 2.128 297 K HA -0.256 4.064 4.320 -0.001 0.000 0.220 297 K C -0.705 175.881 176.600 -0.024 0.000 1.049 297 K CA 2.405 58.670 56.287 -0.036 0.000 0.948 297 K CB -0.963 31.514 32.500 -0.039 0.000 0.742 297 K HN 0.644 nan 8.250 nan 0.000 0.465 298 P HA -0.040 nan 4.420 nan 0.000 0.209 298 P C 0.211 177.498 177.300 -0.022 0.000 1.203 298 P CA 1.426 64.515 63.100 -0.018 0.000 0.916 298 P CB 0.043 31.735 31.700 -0.014 0.000 0.763 299 V N -5.006 114.892 119.914 -0.026 0.000 2.924 299 V HA 0.454 4.574 4.120 -0.001 0.000 0.300 299 V C -3.145 172.920 176.094 -0.048 0.000 1.227 299 V CA -2.448 59.830 62.300 -0.037 0.000 0.954 299 V CB 1.551 33.350 31.823 -0.040 0.000 1.055 299 V HN 0.012 nan 8.190 nan 0.000 0.429 300 P HA 0.247 nan 4.420 nan 0.000 0.271 300 P C -0.111 177.100 177.300 -0.149 0.000 1.220 300 P CA 0.324 63.369 63.100 -0.092 0.000 0.768 300 P CB 1.217 32.866 31.700 -0.085 0.000 0.848 301 D N 1.327 121.630 120.400 -0.161 0.000 2.221 301 D HA -0.089 4.550 4.640 -0.001 0.000 0.204 301 D C 0.189 176.247 176.300 -0.403 0.000 0.982 301 D CA 1.479 55.366 54.000 -0.188 0.000 0.857 301 D CB -0.259 40.518 40.800 -0.038 0.000 0.934 301 D HN 0.377 nan 8.370 nan 0.000 0.475 302 F N 0.257 119.752 119.950 -0.759 0.000 2.507 302 F HA 0.423 4.950 4.527 -0.001 0.000 0.325 302 F C -0.875 174.663 175.800 -0.437 0.000 1.116 302 F CA -1.117 56.438 58.000 -0.742 0.000 0.930 302 F CB 1.460 39.793 39.000 -1.112 0.000 1.146 302 F HN -0.263 nan 8.300 nan 0.000 0.447 303 S N 4.827 119.760 115.700 -1.279 0.000 2.561 303 S HA 0.399 4.869 4.470 -0.001 0.000 0.303 303 S C 0.310 174.270 174.600 -1.066 0.000 1.110 303 S CA -0.614 57.113 58.200 -0.787 0.000 1.034 303 S CB 0.765 63.738 63.200 -0.379 0.000 1.010 303 S HN 0.588 nan 8.310 nan 0.000 0.482 304 F N 1.062 120.678 119.950 -0.557 0.000 2.126 304 F HA 0.023 4.549 4.527 -0.001 0.000 0.299 304 F C 1.270 176.894 175.800 -0.293 0.000 1.096 304 F CA 1.002 58.772 58.000 -0.384 0.000 1.255 304 F CB -0.323 38.485 39.000 -0.321 0.000 0.997 304 F HN 0.694 nan 8.300 nan 0.000 0.479 305 Y N 1.382 121.651 120.300 -0.052 0.000 2.397 305 Y HA 0.246 4.795 4.550 -0.001 0.000 0.335 305 Y C -0.097 175.709 175.900 -0.157 0.000 1.213 305 Y CA -0.494 57.561 58.100 -0.074 0.000 1.391 305 Y CB 0.354 38.793 38.460 -0.036 0.000 1.293 305 Y HN -0.012 nan 8.280 nan 0.000 0.557 306 D N 4.575 124.196 120.400 -1.299 0.000 2.726 306 D HA 0.096 4.735 4.640 -0.001 0.000 0.203 306 D C 0.226 176.028 176.300 -0.830 0.000 1.297 306 D CA -0.488 53.053 54.000 -0.766 0.000 0.863 306 D CB 1.020 41.555 40.800 -0.442 0.000 1.669 306 D HN 0.814 nan 8.370 nan 0.000 0.561 307 R N 1.309 121.554 120.500 -0.426 0.000 2.139 307 R HA -0.110 4.230 4.340 -0.001 0.000 0.243 307 R C 1.146 177.359 176.300 -0.145 0.000 1.145 307 R CA 1.700 57.708 56.100 -0.154 0.000 0.976 307 R CB -0.258 30.053 30.300 0.019 0.000 0.866 307 R HN 0.101 nan 8.270 nan 0.000 0.449 308 S N 0.501 116.106 115.700 -0.158 0.000 2.384 308 S HA 0.238 4.708 4.470 -0.001 0.000 0.217 308 S C 1.013 175.544 174.600 -0.114 0.000 1.041 308 S CA 0.465 58.605 58.200 -0.101 0.000 0.948 308 S CB 0.447 63.601 63.200 -0.078 0.000 0.872 308 S HN 0.493 nan 8.310 nan 0.000 0.512 309 A N 3.074 125.791 122.820 -0.172 0.000 3.064 309 A HA 0.534 4.854 4.320 -0.001 0.000 0.339 309 A C -2.758 174.655 177.584 -0.285 0.000 1.078 309 A CA -1.561 50.380 52.037 -0.159 0.000 0.869 309 A CB 0.310 19.246 19.000 -0.107 0.000 1.067 309 A HN 0.226 nan 8.150 nan 0.000 0.480 310 P HA 0.295 nan 4.420 nan 0.000 0.276 310 P C -0.396 176.601 177.300 -0.506 0.000 1.261 310 P CA -0.293 62.483 63.100 -0.540 0.000 0.800 310 P CB 1.072 32.392 31.700 -0.634 0.000 1.066 311 I N 1.437 121.851 120.570 -0.261 0.000 2.352 311 I HA 0.189 4.359 4.170 -0.001 0.000 0.290 311 I C 0.603 176.726 176.117 0.009 0.000 1.036 311 I CA -0.589 60.678 61.300 -0.054 0.000 1.336 311 I CB -0.822 37.224 38.000 0.077 0.000 1.407 311 I HN 0.306 nan 8.210 nan 0.000 0.497 312 Y N 4.607 125.060 120.300 0.254 0.000 2.326 312 Y HA 0.517 5.067 4.550 -0.001 0.000 0.324 312 Y C 1.095 177.174 175.900 0.300 0.000 1.291 312 Y CA -0.072 58.170 58.100 0.237 0.000 1.348 312 Y CB 1.029 39.604 38.460 0.190 0.000 1.294 312 Y HN 0.570 nan 8.280 nan 0.000 0.525 313 T N -0.557 114.160 114.554 0.271 0.000 2.665 313 T HA 0.121 4.471 4.350 -0.001 0.000 0.303 313 T C -1.771 172.847 174.700 -0.137 0.000 1.334 313 T CA -0.904 61.286 62.100 0.150 0.000 1.011 313 T CB 1.440 70.365 68.868 0.095 0.000 1.573 313 T HN 0.584 nan 8.240 nan 0.000 0.492 314 Q N 1.864 121.541 119.800 -0.206 0.000 2.293 314 Q HA 0.300 4.639 4.340 -0.001 0.000 0.263 314 Q C -2.334 173.505 176.000 -0.268 0.000 1.002 314 Q CA -1.659 53.948 55.803 -0.326 0.000 0.910 314 Q CB 0.926 29.459 28.738 -0.341 0.000 1.185 314 Q HN 0.305 nan 8.270 nan 0.000 0.401 315 P HA 0.035 nan 4.420 nan 0.000 0.264 315 P C -0.388 176.540 177.300 -0.620 0.000 1.229 315 P CA 0.409 63.248 63.100 -0.434 0.000 0.780 315 P CB 0.316 31.750 31.700 -0.443 0.000 0.808 316 R N 2.382 122.593 120.500 -0.482 0.000 2.308 316 R HA 0.145 4.485 4.340 -0.001 0.000 0.202 316 R C 0.217 176.369 176.300 -0.246 0.000 0.898 316 R CA -0.137 55.744 56.100 -0.364 0.000 1.046 316 R CB -0.099 30.091 30.300 -0.183 0.000 1.026 316 R HN 0.517 nan 8.270 nan 0.000 0.512 317 Y N 0.455 120.746 120.300 -0.016 0.000 4.177 317 Y HA -0.260 4.289 4.550 -0.001 0.000 0.227 317 Y C 0.022 175.935 175.900 0.020 0.000 1.154 317 Y CA -0.570 57.529 58.100 -0.001 0.000 1.887 317 Y CB -2.035 36.427 38.460 0.003 0.000 1.594 317 Y HN 0.098 nan 8.280 nan 0.000 0.668 318 L N 2.682 123.977 121.223 0.120 0.000 2.452 318 L HA 0.272 4.611 4.340 -0.001 0.000 0.267 318 L C -1.212 175.723 176.870 0.110 0.000 1.188 318 L CA -1.693 53.225 54.840 0.130 0.000 0.821 318 L CB 0.276 42.388 42.059 0.088 0.000 1.102 318 L HN -0.073 nan 8.230 nan 0.000 0.470 319 P HA 0.320 nan 4.420 nan 0.000 0.281 319 P C -2.713 174.610 177.300 0.037 0.000 1.264 319 P CA -1.853 61.280 63.100 0.055 0.000 0.824 319 P CB 0.267 31.984 31.700 0.029 0.000 1.092 320 P HA -0.010 nan 4.420 nan 0.000 0.264 320 P C -0.053 177.249 177.300 0.003 0.000 1.183 320 P CA 0.439 63.541 63.100 0.005 0.000 0.763 320 P CB 0.066 31.764 31.700 -0.004 0.000 0.807 321 S N 2.875 118.577 115.700 0.004 0.000 2.549 321 S HA 0.066 4.536 4.470 -0.001 0.000 0.286 321 S C 0.435 175.031 174.600 -0.006 0.000 1.314 321 S CA -0.126 58.077 58.200 0.005 0.000 1.062 321 S CB 0.059 63.261 63.200 0.003 0.000 0.865 321 S HN 0.296 nan 8.310 nan 0.000 0.498 322 K N 2.523 122.917 120.400 -0.011 0.000 2.159 322 K HA 0.551 4.870 4.320 -0.001 0.000 0.266 322 K C -0.642 175.952 176.600 -0.010 0.000 0.975 322 K CA -0.214 56.064 56.287 -0.016 0.000 0.865 322 K CB 1.235 33.718 32.500 -0.028 0.000 1.087 322 K HN 0.516 nan 8.250 nan 0.000 0.446 323 M N 3.951 123.546 119.600 -0.009 0.000 2.204 323 M HA 0.183 4.662 4.480 -0.001 0.000 0.293 323 M C 0.023 176.320 176.300 -0.005 0.000 0.994 323 M CA -0.625 54.672 55.300 -0.004 0.000 0.925 323 M CB 1.843 34.443 32.600 -0.001 0.000 1.577 323 M HN 0.499 nan 8.290 nan 0.000 0.439 324 L N 1.851 123.072 121.223 -0.004 0.000 2.034 324 L HA 0.179 4.519 4.340 -0.001 0.000 0.203 324 L C 0.509 177.378 176.870 -0.002 0.000 1.074 324 L CA 2.203 57.041 54.840 -0.005 0.000 0.748 324 L CB 0.243 42.299 42.059 -0.005 0.000 0.905 324 L HN 0.769 nan 8.230 nan 0.000 0.439 325 D N -0.130 120.270 120.400 0.001 0.000 2.714 325 D HA 0.375 5.015 4.640 -0.001 0.000 0.264 325 D C -1.098 175.206 176.300 0.007 0.000 1.231 325 D CA 0.072 54.073 54.000 0.003 0.000 0.802 325 D CB 0.639 41.441 40.800 0.002 0.000 1.319 325 D HN 0.266 nan 8.370 nan 0.000 0.528 326 A N 1.544 124.369 122.820 0.009 0.000 2.320 326 A HA 0.688 5.007 4.320 -0.001 0.000 0.334 326 A C -0.647 176.948 177.584 0.018 0.000 1.147 326 A CA -0.604 51.442 52.037 0.015 0.000 0.820 326 A CB 1.072 20.081 19.000 0.014 0.000 1.218 326 A HN 0.266 nan 8.150 nan 0.000 0.482 327 D N 1.703 122.119 120.400 0.026 0.000 2.421 327 D HA 0.404 5.043 4.640 -0.001 0.000 0.254 327 D C -0.999 175.330 176.300 0.050 0.000 1.238 327 D CA -0.004 54.015 54.000 0.032 0.000 0.919 327 D CB 1.580 42.396 40.800 0.028 0.000 1.152 327 D HN 0.155 nan 8.370 nan 0.000 0.552 328 V N 1.831 121.773 119.914 0.047 0.000 2.427 328 V HA 0.605 4.725 4.120 -0.001 0.000 0.286 328 V C 0.446 176.586 176.094 0.077 0.000 1.034 328 V CA -0.474 61.861 62.300 0.058 0.000 0.893 328 V CB 1.599 33.442 31.823 0.034 0.000 0.982 328 V HN 0.635 nan 8.190 nan 0.000 0.452 329 T N -0.188 114.439 114.554 0.123 0.000 2.881 329 T HA 0.488 4.838 4.350 -0.001 0.000 0.291 329 T C -0.666 174.087 174.700 0.087 0.000 0.990 329 T CA -0.661 61.528 62.100 0.149 0.000 0.976 329 T CB 1.347 70.389 68.868 0.290 0.000 0.970 329 T HN 0.647 nan 8.240 nan 0.000 0.438 330 D N 1.000 121.424 120.400 0.041 0.000 2.697 330 D HA -0.128 4.512 4.640 -0.001 0.000 0.238 330 D C -0.218 176.093 176.300 0.019 0.000 1.152 330 D CA 1.055 55.058 54.000 0.004 0.000 0.666 330 D CB -1.534 39.228 40.800 -0.062 0.000 1.037 330 D HN 0.636 nan 8.370 nan 0.000 0.423 331 S N -1.401 114.307 115.700 0.013 0.000 2.627 331 S HA 0.821 5.290 4.470 -0.001 0.000 0.283 331 S C -0.207 174.389 174.600 -0.006 0.000 1.127 331 S CA -0.681 57.518 58.200 -0.002 0.000 0.863 331 S CB 2.970 66.168 63.200 -0.004 0.000 1.121 331 S HN 0.362 nan 8.310 nan 0.000 0.479 332 V N -0.414 119.488 119.914 -0.019 0.000 2.656 332 V HA 0.713 4.833 4.120 -0.001 0.000 0.307 332 V C -1.263 174.815 176.094 -0.027 0.000 1.051 332 V CA -0.733 61.555 62.300 -0.019 0.000 0.893 332 V CB 1.367 33.181 31.823 -0.015 0.000 0.999 332 V HN 0.707 nan 8.190 nan 0.000 0.426 333 I N 4.395 124.950 120.570 -0.026 0.000 2.362 333 I HA 0.619 4.788 4.170 -0.001 0.000 0.289 333 I C 1.129 177.221 176.117 -0.042 0.000 0.994 333 I CA 0.101 61.384 61.300 -0.029 0.000 1.158 333 I CB 1.065 39.054 38.000 -0.018 0.000 1.315 333 I HN 0.952 nan 8.210 nan 0.000 0.451 334 G N 6.025 114.793 108.800 -0.053 0.000 2.525 334 G HA2 0.208 4.167 3.960 -0.001 0.000 0.276 334 G HA3 0.208 4.167 3.960 -0.001 0.000 0.276 334 G C 0.002 174.866 174.900 -0.060 0.000 1.388 334 G CA -0.441 44.612 45.100 -0.078 0.000 1.050 334 G HN 0.720 nan 8.290 nan 0.000 0.520 335 E N -1.125 119.030 120.200 -0.074 0.000 2.343 335 E HA 0.420 4.770 4.350 -0.001 0.000 0.269 335 E C 0.704 177.310 176.600 0.010 0.000 1.047 335 E CA -0.260 56.116 56.400 -0.040 0.000 0.874 335 E CB 0.817 30.479 29.700 -0.064 0.000 1.033 335 E HN 1.172 nan 8.360 nan 0.000 0.409 336 G N 2.132 110.964 108.800 0.053 0.000 2.341 336 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.292 336 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.292 336 G C 0.066 175.068 174.900 0.170 0.000 1.021 336 G CA 0.163 45.348 45.100 0.141 0.000 0.905 336 G HN 0.608 nan 8.290 nan 0.000 0.508 337 C N -0.832 118.516 119.300 0.080 0.000 2.534 337 C HA 0.610 5.069 4.460 -0.001 0.000 0.385 337 C C 0.957 175.974 174.990 0.046 0.000 1.264 337 C CA -0.652 58.408 59.018 0.070 0.000 2.342 337 C CB 1.507 29.263 27.740 0.026 0.000 2.564 337 C HN 0.443 nan 8.230 nan 0.000 0.603 338 V N 4.524 124.462 119.914 0.041 0.000 2.325 338 V HA 0.327 4.446 4.120 -0.001 0.000 0.280 338 V C -0.304 175.794 176.094 0.007 0.000 1.016 338 V CA -0.086 62.216 62.300 0.004 0.000 0.818 338 V CB 0.510 32.320 31.823 -0.022 0.000 1.019 338 V HN 0.619 nan 8.190 nan 0.000 0.434 339 I N 5.408 125.980 120.570 0.003 0.000 2.336 339 I HA 0.523 4.692 4.170 -0.001 0.000 0.292 339 I C 0.462 176.580 176.117 0.002 0.000 0.991 339 I CA -0.561 60.742 61.300 0.005 0.000 1.227 339 I CB 1.549 39.553 38.000 0.007 0.000 1.366 339 I HN 0.465 nan 8.210 nan 0.000 0.466 340 K N 4.201 124.603 120.400 0.004 0.000 2.772 340 K HA 0.209 4.528 4.320 -0.001 0.000 0.312 340 K C 0.239 176.843 176.600 0.006 0.000 0.981 340 K CA -0.658 55.630 56.287 0.003 0.000 1.289 340 K CB 0.081 32.583 32.500 0.003 0.000 1.516 340 K HN 0.505 nan 8.250 nan 0.000 0.674 341 N N 0.410 119.114 118.700 0.006 0.000 2.411 341 N HA 0.162 4.901 4.740 -0.001 0.000 0.259 341 N C -0.738 174.780 175.510 0.013 0.000 1.103 341 N CA -0.281 52.773 53.050 0.008 0.000 0.954 341 N CB 0.216 38.706 38.487 0.005 0.000 1.085 341 N HN 0.533 nan 8.380 nan 0.000 0.485 342 C N 1.102 120.412 119.300 0.017 0.000 3.216 342 C HA 0.480 4.939 4.460 -0.001 0.000 0.346 342 C C -1.583 173.426 174.990 0.033 0.000 1.384 342 C CA -1.234 57.799 59.018 0.026 0.000 1.208 342 C CB 0.873 28.630 27.740 0.029 0.000 1.483 342 C HN 0.600 nan 8.230 nan 0.000 0.453 343 K N 0.961 121.389 120.400 0.046 0.000 2.425 343 K HA 0.781 5.101 4.320 -0.001 0.000 0.259 343 K C -1.107 175.544 176.600 0.085 0.000 0.978 343 K CA -0.186 56.137 56.287 0.060 0.000 0.883 343 K CB 0.880 33.414 32.500 0.056 0.000 1.110 343 K HN 0.643 nan 8.250 nan 0.000 0.436 344 I N 3.538 124.160 120.570 0.086 0.000 2.354 344 I HA 0.229 4.398 4.170 -0.001 0.000 0.286 344 I C -0.700 175.504 176.117 0.146 0.000 1.007 344 I CA -0.892 60.462 61.300 0.091 0.000 1.167 344 I CB 1.030 39.060 38.000 0.051 0.000 1.320 344 I HN 0.587 nan 8.210 nan 0.000 0.458 345 H N 5.790 124.893 119.070 0.055 0.000 2.547 345 H HA 0.253 4.809 4.556 -0.001 0.000 0.342 345 H C 0.236 175.637 175.328 0.122 0.000 1.048 345 H CA -0.380 55.718 56.048 0.083 0.000 1.204 345 H CB 0.634 30.451 29.762 0.091 0.000 1.493 345 H HN 0.617 nan 8.280 nan 0.000 0.511 346 H N 3.340 122.048 119.070 -0.603 0.000 2.506 346 H HA -0.168 4.387 4.556 -0.001 0.000 0.323 346 H C -1.025 174.159 175.328 -0.241 0.000 1.076 346 H CA 0.856 56.610 56.048 -0.490 0.000 1.108 346 H CB -0.843 28.486 29.762 -0.722 0.000 1.569 346 H HN 0.554 nan 8.280 nan 0.000 0.399 347 S N 0.036 115.622 115.700 -0.191 0.000 2.697 347 S HA 0.647 5.116 4.470 -0.001 0.000 0.289 347 S C -0.448 174.072 174.600 -0.132 0.000 1.149 347 S CA -0.376 57.706 58.200 -0.195 0.000 0.850 347 S CB 2.897 66.034 63.200 -0.104 0.000 1.151 347 S HN 0.221 nan 8.310 nan 0.000 0.491 348 V N 1.742 121.583 119.914 -0.121 0.000 2.487 348 V HA 0.527 4.646 4.120 -0.001 0.000 0.298 348 V C -0.926 175.131 176.094 -0.062 0.000 1.028 348 V CA -0.599 61.648 62.300 -0.089 0.000 0.860 348 V CB 1.551 33.309 31.823 -0.107 0.000 0.991 348 V HN 0.619 nan 8.190 nan 0.000 0.427 349 V N 4.529 124.413 119.914 -0.050 0.000 2.304 349 V HA 0.566 4.685 4.120 -0.001 0.000 0.278 349 V C 0.945 177.010 176.094 -0.048 0.000 1.018 349 V CA -0.263 62.014 62.300 -0.040 0.000 0.814 349 V CB 1.306 33.114 31.823 -0.026 0.000 1.021 349 V HN 0.979 nan 8.190 nan 0.000 0.440 350 G N 4.197 112.966 108.800 -0.052 0.000 2.667 350 G HA2 0.405 4.365 3.960 -0.001 0.000 0.250 350 G HA3 0.405 4.365 3.960 -0.001 0.000 0.250 350 G C 0.213 175.069 174.900 -0.073 0.000 1.212 350 G CA -0.743 44.315 45.100 -0.069 0.000 0.874 350 G HN 0.995 nan 8.290 nan 0.000 0.561 351 L N -1.220 119.944 121.223 -0.098 0.000 2.593 351 L HA 0.197 4.537 4.340 -0.001 0.000 0.287 351 L C 0.885 177.688 176.870 -0.111 0.000 1.243 351 L CA -0.061 54.719 54.840 -0.100 0.000 0.890 351 L CB 0.030 42.009 42.059 -0.132 0.000 1.134 351 L HN 0.879 nan 8.230 nan 0.000 0.502 352 R N 0.555 121.017 120.500 -0.064 0.000 3.951 352 R HA -0.142 4.198 4.340 -0.001 0.000 0.352 352 R C 0.058 176.369 176.300 0.019 0.000 1.178 352 R CA 0.730 56.801 56.100 -0.049 0.000 0.949 352 R CB -2.294 27.731 30.300 -0.457 0.000 1.452 352 R HN 0.847 nan 8.270 nan 0.000 0.540 353 S N 0.281 115.984 115.700 0.006 0.000 2.549 353 S HA 0.170 4.639 4.470 -0.001 0.000 0.286 353 S C 0.433 175.053 174.600 0.033 0.000 1.314 353 S CA -0.163 58.037 58.200 0.000 0.000 1.062 353 S CB 1.028 64.221 63.200 -0.012 0.000 0.865 353 S HN 0.295 nan 8.310 nan 0.000 0.498 354 C N 5.274 124.586 119.300 0.021 0.000 2.291 354 C HA 0.475 4.934 4.460 -0.001 0.000 0.322 354 C C -0.171 174.827 174.990 0.013 0.000 1.205 354 C CA -0.930 58.104 59.018 0.026 0.000 1.495 354 C CB -0.897 26.862 27.740 0.033 0.000 2.127 354 C HN 0.644 nan 8.230 nan 0.000 0.452 355 I N 3.533 124.111 120.570 0.013 0.000 2.339 355 I HA 0.331 4.501 4.170 -0.001 0.000 0.290 355 I C 0.651 176.776 176.117 0.013 0.000 0.994 355 I CA 0.297 61.605 61.300 0.013 0.000 1.191 355 I CB 1.217 39.225 38.000 0.014 0.000 1.343 355 I HN 0.541 nan 8.210 nan 0.000 0.458 356 S N 4.658 120.366 115.700 0.014 0.000 2.669 356 S HA 0.238 4.707 4.470 -0.001 0.000 0.270 356 S C 0.185 174.793 174.600 0.014 0.000 1.225 356 S CA -0.749 57.459 58.200 0.013 0.000 0.991 356 S CB 0.836 64.043 63.200 0.012 0.000 0.987 356 S HN 0.434 nan 8.310 nan 0.000 0.552 357 E N 0.873 121.079 120.200 0.011 0.000 2.652 357 E HA 0.128 4.477 4.350 -0.001 0.000 0.255 357 E C 1.206 177.814 176.600 0.012 0.000 0.952 357 E CA 1.086 57.492 56.400 0.010 0.000 0.947 357 E CB -0.006 29.698 29.700 0.007 0.000 0.912 357 E HN 1.031 nan 8.360 nan 0.000 0.489 358 G N 2.164 110.972 108.800 0.013 0.000 2.179 358 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.260 358 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.260 358 G C 0.552 175.467 174.900 0.025 0.000 0.977 358 G CA 0.297 45.406 45.100 0.014 0.000 0.641 358 G HN 0.830 nan 8.290 nan 0.000 0.533 359 A N -0.382 122.457 122.820 0.032 0.000 2.406 359 A HA 0.684 5.003 4.320 -0.001 0.000 0.243 359 A C 0.337 177.962 177.584 0.069 0.000 1.082 359 A CA 0.547 52.613 52.037 0.049 0.000 0.786 359 A CB 0.371 19.394 19.000 0.040 0.000 1.029 359 A HN 0.954 nan 8.150 nan 0.000 0.495 360 I N 2.206 122.846 120.570 0.117 0.000 2.529 360 I HA 0.208 4.377 4.170 -0.001 0.000 0.284 360 I C -1.206 175.021 176.117 0.183 0.000 1.088 360 I CA -0.389 61.015 61.300 0.173 0.000 1.062 360 I CB 1.583 39.728 38.000 0.242 0.000 1.218 360 I HN 0.368 nan 8.210 nan 0.000 0.442 361 I N 5.955 126.595 120.570 0.117 0.000 2.330 361 I HA 0.412 4.581 4.170 -0.001 0.000 0.289 361 I C 0.001 176.171 176.117 0.087 0.000 1.001 361 I CA -0.470 60.866 61.300 0.059 0.000 1.193 361 I CB 1.269 39.287 38.000 0.031 0.000 1.345 361 I HN 0.551 nan 8.210 nan 0.000 0.461 362 E N 5.487 125.712 120.200 0.041 0.000 2.210 362 E HA 0.235 4.585 4.350 -0.001 0.000 0.266 362 E C -0.882 175.737 176.600 0.032 0.000 0.883 362 E CA -0.662 55.802 56.400 0.107 0.000 0.761 362 E CB 1.744 31.546 29.700 0.169 0.000 1.156 362 E HN 0.486 nan 8.360 nan 0.000 0.412 363 D N 1.575 121.969 120.400 -0.009 0.000 2.692 363 D HA -0.158 4.482 4.640 -0.001 0.000 0.233 363 D C -0.648 175.638 176.300 -0.024 0.000 1.172 363 D CA 1.009 54.946 54.000 -0.106 0.000 0.636 363 D CB -0.987 39.868 40.800 0.092 0.000 1.028 363 D HN 0.172 nan 8.370 nan 0.000 0.419 364 S N -0.352 115.300 115.700 -0.081 0.000 2.671 364 S HA 0.700 5.170 4.470 -0.001 0.000 0.299 364 S C -0.481 174.091 174.600 -0.048 0.000 1.116 364 S CA -0.912 57.294 58.200 0.009 0.000 0.912 364 S CB 2.657 65.857 63.200 0.001 0.000 1.130 364 S HN 0.250 nan 8.310 nan 0.000 0.501 365 L N 2.290 123.528 121.223 0.026 0.000 2.345 365 L HA 0.561 4.901 4.340 -0.001 0.000 0.274 365 L C -1.675 175.206 176.870 0.019 0.000 0.999 365 L CA -0.287 54.549 54.840 -0.006 0.000 0.849 365 L CB 0.382 42.456 42.059 0.025 0.000 1.220 365 L HN 0.568 nan 8.230 nan 0.000 0.422 366 L N 6.408 127.625 121.223 -0.009 0.000 2.262 366 L HA 0.332 4.671 4.340 -0.001 0.000 0.288 366 L C 1.189 178.052 176.870 -0.012 0.000 1.035 366 L CA -0.207 54.629 54.840 -0.007 0.000 0.820 366 L CB 1.480 43.529 42.059 -0.018 0.000 1.204 366 L HN 0.771 nan 8.230 nan 0.000 0.424 367 M N 1.925 121.526 119.600 0.001 0.000 2.557 367 M HA 0.060 4.540 4.480 -0.001 0.000 0.259 367 M C 1.312 177.587 176.300 -0.042 0.000 1.086 367 M CA 0.773 56.069 55.300 -0.007 0.000 1.096 367 M CB -0.309 32.300 32.600 0.015 0.000 1.424 367 M HN 0.941 nan 8.290 nan 0.000 0.488 368 G N 0.752 109.522 108.800 -0.049 0.000 2.512 368 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.240 368 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.240 368 G C -0.714 174.119 174.900 -0.112 0.000 1.246 368 G CA -0.383 44.672 45.100 -0.076 0.000 0.919 368 G HN 0.732 nan 8.290 nan 0.000 0.577 369 A N -1.693 121.028 122.820 -0.166 0.000 2.485 369 A HA 0.790 5.109 4.320 -0.001 0.000 0.292 369 A C 0.309 177.734 177.584 -0.264 0.000 1.147 369 A CA 0.660 52.545 52.037 -0.252 0.000 0.750 369 A CB 1.313 20.104 19.000 -0.348 0.000 1.331 369 A HN 0.602 nan 8.150 nan 0.000 0.419 370 D N -1.150 119.078 120.400 -0.286 0.000 2.367 370 D HA 0.222 4.862 4.640 -0.001 0.000 0.207 370 D C -0.622 175.644 176.300 -0.057 0.000 1.034 370 D CA 1.420 55.350 54.000 -0.117 0.000 0.861 370 D CB 0.323 41.151 40.800 0.046 0.000 0.943 370 D HN 0.531 nan 8.370 nan 0.000 0.515 371 Y N -2.314 117.871 120.300 -0.193 0.000 2.677 371 Y HA 0.460 5.009 4.550 -0.001 0.000 0.334 371 Y C -1.715 174.064 175.900 -0.202 0.000 1.196 371 Y CA -1.701 56.272 58.100 -0.213 0.000 1.059 371 Y CB 0.183 38.597 38.460 -0.076 0.000 1.315 371 Y HN -0.296 nan 8.280 nan 0.000 0.455 372 Y N 1.033 121.431 120.300 0.163 0.000 2.352 372 Y HA 0.440 4.990 4.550 -0.001 0.000 0.326 372 Y C 0.070 176.098 175.900 0.213 0.000 1.166 372 Y CA -0.833 57.315 58.100 0.079 0.000 1.182 372 Y CB 1.489 39.984 38.460 0.059 0.000 1.216 372 Y HN 0.494 nan 8.280 nan 0.000 0.474 373 E N 1.893 122.274 120.200 0.301 0.000 2.227 373 E HA 0.201 4.551 4.350 -0.001 0.000 0.282 373 E C -0.372 176.327 176.600 0.165 0.000 1.015 373 E CA -0.566 55.986 56.400 0.253 0.000 0.823 373 E CB 1.074 30.882 29.700 0.181 0.000 1.081 373 E HN 0.629 nan 8.360 nan 0.000 0.396 374 T N 0.151 114.785 114.554 0.132 0.000 2.732 374 T HA 0.032 4.381 4.350 -0.001 0.000 0.287 374 T C 0.824 175.556 174.700 0.053 0.000 0.993 374 T CA -0.728 61.419 62.100 0.078 0.000 0.966 374 T CB 0.595 69.501 68.868 0.063 0.000 1.047 374 T HN 0.346 nan 8.240 nan 0.000 0.527 375 D N 0.336 120.755 120.400 0.032 0.000 2.178 375 D HA -0.058 4.582 4.640 -0.001 0.000 0.202 375 D C 2.320 178.635 176.300 0.025 0.000 0.974 375 D CA 1.233 55.246 54.000 0.023 0.000 0.841 375 D CB -0.434 40.373 40.800 0.012 0.000 0.953 375 D HN 0.633 nan 8.370 nan 0.000 0.478 376 A N 1.859 124.696 122.820 0.027 0.000 1.865 376 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 376 A C 1.779 179.380 177.584 0.030 0.000 1.191 376 A CA 2.026 54.077 52.037 0.025 0.000 0.623 376 A CB -0.648 18.366 19.000 0.023 0.000 0.826 376 A HN 0.075 nan 8.150 nan 0.000 0.444 377 D N -1.262 119.162 120.400 0.041 0.000 2.264 377 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 377 D C 1.990 178.317 176.300 0.046 0.000 0.966 377 D CA 1.215 55.244 54.000 0.048 0.000 0.864 377 D CB -0.093 40.751 40.800 0.073 0.000 0.933 377 D HN 0.382 nan 8.370 nan 0.000 0.499 378 R N 1.327 121.852 120.500 0.042 0.000 2.056 378 R HA 0.012 4.352 4.340 -0.001 0.000 0.227 378 R C 1.855 178.171 176.300 0.026 0.000 1.149 378 R CA 1.424 57.545 56.100 0.035 0.000 0.937 378 R CB -0.329 29.988 30.300 0.030 0.000 0.835 378 R HN -0.016 nan 8.270 nan 0.000 0.430 379 K N 0.107 120.520 120.400 0.021 0.000 2.211 379 K HA -0.141 4.178 4.320 -0.001 0.000 0.204 379 K C 2.029 178.640 176.600 0.018 0.000 1.047 379 K CA 1.481 57.779 56.287 0.017 0.000 0.935 379 K CB -0.199 32.309 32.500 0.014 0.000 0.728 379 K HN 0.292 nan 8.250 nan 0.000 0.452 380 L N 0.506 121.741 121.223 0.021 0.000 2.007 380 L HA -0.090 4.250 4.340 -0.001 0.000 0.205 380 L C 1.799 178.682 176.870 0.022 0.000 1.073 380 L CA 1.136 55.988 54.840 0.020 0.000 0.744 380 L CB -0.162 41.910 42.059 0.022 0.000 0.898 380 L HN 0.151 nan 8.230 nan 0.000 0.435 381 L N 0.173 121.412 121.223 0.027 0.000 2.633 381 L HA -0.086 4.254 4.340 -0.001 0.000 0.235 381 L C 2.333 179.217 176.870 0.024 0.000 1.163 381 L CA 0.551 55.408 54.840 0.028 0.000 0.859 381 L CB -0.667 41.413 42.059 0.036 0.000 0.973 381 L HN 0.401 nan 8.230 nan 0.000 0.451 382 A N -0.500 122.332 122.820 0.021 0.000 2.014 382 A HA 0.286 4.605 4.320 -0.001 0.000 0.210 382 A C 2.423 180.016 177.584 0.015 0.000 1.188 382 A CA 0.826 52.873 52.037 0.017 0.000 0.731 382 A CB -0.122 18.888 19.000 0.016 0.000 0.858 382 A HN 0.279 nan 8.150 nan 0.000 0.464 383 A N 0.117 122.946 122.820 0.015 0.000 1.970 383 A HA 0.027 4.347 4.320 -0.001 0.000 0.216 383 A C 1.947 179.539 177.584 0.013 0.000 1.170 383 A CA 1.984 54.028 52.037 0.013 0.000 0.645 383 A CB -0.178 18.829 19.000 0.012 0.000 0.816 383 A HN 0.359 nan 8.150 nan 0.000 0.447 384 K N -0.390 120.019 120.400 0.015 0.000 2.361 384 K HA 0.294 4.614 4.320 -0.001 0.000 0.194 384 K C 0.609 177.218 176.600 0.016 0.000 1.032 384 K CA 0.777 57.073 56.287 0.015 0.000 1.048 384 K CB -0.420 32.089 32.500 0.016 0.000 0.842 384 K HN 0.958 nan 8.250 nan 0.000 0.526 385 G N 0.160 108.970 108.800 0.017 0.000 3.379 385 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.653 385 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.653 385 G C 0.003 174.915 174.900 0.020 0.000 0.872 385 G CA 0.074 45.184 45.100 0.017 0.000 0.754 385 G HN 0.238 nan 8.290 nan 0.000 0.467 386 S N -0.458 115.256 115.700 0.022 0.000 2.456 386 S HA 0.366 4.835 4.470 -0.001 0.000 0.282 386 S C 0.316 174.932 174.600 0.027 0.000 1.057 386 S CA 0.589 58.805 58.200 0.026 0.000 1.321 386 S CB 0.816 64.034 63.200 0.029 0.000 1.117 386 S HN 2.250 nan 8.310 nan 0.000 0.584 387 V N 3.181 123.110 119.914 0.026 0.000 3.344 387 V HA -0.081 4.039 4.120 -0.001 0.000 0.473 387 V C -2.675 173.435 176.094 0.028 0.000 0.682 387 V CA -0.401 61.914 62.300 0.024 0.000 2.007 387 V CB -1.140 30.696 31.823 0.023 0.000 2.460 387 V HN 0.325 nan 8.190 nan 0.000 0.499 388 P HA 0.425 nan 4.420 nan 0.000 0.274 388 P C 0.202 177.514 177.300 0.020 0.000 1.246 388 P CA -0.423 62.696 63.100 0.032 0.000 0.795 388 P CB 0.899 32.619 31.700 0.033 0.000 1.006 389 I N 0.533 121.110 120.570 0.011 0.000 2.598 389 I HA 0.359 4.528 4.170 -0.001 0.000 0.284 389 I C 1.375 177.481 176.117 -0.019 0.000 1.140 389 I CA 1.077 62.364 61.300 -0.023 0.000 1.420 389 I CB -0.671 37.275 38.000 -0.090 0.000 1.387 389 I HN 0.698 nan 8.210 nan 0.000 0.553 390 G N 6.774 115.563 108.800 -0.018 0.000 2.325 390 G HA2 0.073 4.033 3.960 -0.001 0.000 0.285 390 G HA3 0.073 4.033 3.960 -0.001 0.000 0.285 390 G C -1.235 173.663 174.900 -0.004 0.000 1.303 390 G CA -1.005 44.089 45.100 -0.011 0.000 0.970 390 G HN 0.302 nan 8.290 nan 0.000 0.490 391 I N 2.428 122.999 120.570 0.001 0.000 2.307 391 I HA 0.463 4.632 4.170 -0.001 0.000 0.289 391 I C 1.514 177.638 176.117 0.010 0.000 1.021 391 I CA -0.082 61.220 61.300 0.005 0.000 1.224 391 I CB -0.052 37.952 38.000 0.006 0.000 1.376 391 I HN 0.893 nan 8.210 nan 0.000 0.470 392 G N 6.234 115.040 108.800 0.011 0.000 2.732 392 G HA2 0.049 4.008 3.960 -0.001 0.000 0.244 392 G HA3 0.049 4.008 3.960 -0.001 0.000 0.244 392 G C 0.218 175.128 174.900 0.016 0.000 1.226 392 G CA -0.559 44.549 45.100 0.013 0.000 0.860 392 G HN 0.617 nan 8.290 nan 0.000 0.583 393 K N 0.287 120.696 120.400 0.015 0.000 2.518 393 K HA -0.052 4.267 4.320 -0.001 0.000 0.276 393 K C 0.462 177.073 176.600 0.019 0.000 0.974 393 K CA 0.470 56.766 56.287 0.015 0.000 0.986 393 K CB 0.119 32.626 32.500 0.012 0.000 0.901 393 K HN 0.531 nan 8.250 nan 0.000 0.497 394 N N 0.014 118.726 118.700 0.020 0.000 2.708 394 N HA -0.209 4.531 4.740 -0.001 0.000 0.251 394 N C -0.735 174.797 175.510 0.037 0.000 1.017 394 N CA 0.501 53.565 53.050 0.022 0.000 0.742 394 N CB -1.208 37.286 38.487 0.012 0.000 0.943 394 N HN 0.432 nan 8.380 nan 0.000 0.539 395 C N -1.087 118.243 119.300 0.050 0.000 2.517 395 C HA 0.548 5.008 4.460 -0.001 0.000 0.357 395 C C 0.769 175.845 174.990 0.144 0.000 1.485 395 C CA -0.249 58.810 59.018 0.069 0.000 2.148 395 C CB 0.886 28.652 27.740 0.042 0.000 2.019 395 C HN 0.659 nan 8.230 nan 0.000 0.576 396 H N 0.407 119.476 119.070 -0.002 0.000 3.287 396 H HA 0.480 5.035 4.556 -0.001 0.000 0.330 396 H C -1.430 173.898 175.328 -0.001 0.000 1.064 396 H CA -0.492 55.558 56.048 0.004 0.000 1.544 396 H CB -0.047 29.717 29.762 0.004 0.000 1.918 396 H HN 0.356 nan 8.280 nan 0.000 0.477 397 I N 4.718 125.122 120.570 -0.276 0.000 2.354 397 I HA 0.326 4.495 4.170 -0.001 0.000 0.286 397 I C -0.070 175.851 176.117 -0.326 0.000 1.007 397 I CA -0.554 60.595 61.300 -0.251 0.000 1.167 397 I CB 1.008 38.944 38.000 -0.107 0.000 1.320 397 I HN 0.523 nan 8.210 nan 0.000 0.458 398 K N 5.959 126.158 120.400 -0.334 0.000 2.413 398 K HA 0.435 4.755 4.320 -0.001 0.000 0.257 398 K C -0.004 176.543 176.600 -0.087 0.000 0.946 398 K CA -0.773 55.390 56.287 -0.207 0.000 0.823 398 K CB 1.277 33.643 32.500 -0.224 0.000 1.109 398 K HN 0.449 nan 8.250 nan 0.000 0.427 399 R N 1.579 122.072 120.500 -0.011 0.000 3.261 399 R HA -0.213 4.127 4.340 -0.001 0.000 0.257 399 R C -1.870 174.382 176.300 -0.080 0.000 1.014 399 R CA 0.953 57.050 56.100 -0.004 0.000 0.681 399 R CB -1.725 28.550 30.300 -0.042 0.000 1.155 399 R HN 0.690 nan 8.270 nan 0.000 0.424 400 A N 0.758 123.578 122.820 -0.001 0.000 2.530 400 A HA 0.874 5.193 4.320 -0.001 0.000 0.288 400 A C -0.732 176.902 177.584 0.083 0.000 1.172 400 A CA -0.772 51.258 52.037 -0.012 0.000 0.733 400 A CB 1.432 20.406 19.000 -0.044 0.000 1.320 400 A HN 0.227 nan 8.150 nan 0.000 0.419 401 I N 1.246 121.857 120.570 0.068 0.000 2.466 401 I HA 0.335 4.504 4.170 -0.001 0.000 0.289 401 I C -1.248 174.906 176.117 0.060 0.000 1.026 401 I CA -0.483 60.884 61.300 0.112 0.000 1.078 401 I CB 1.780 39.876 38.000 0.160 0.000 1.249 401 I HN 0.328 nan 8.210 nan 0.000 0.429 402 I N 4.796 125.393 120.570 0.045 0.000 2.405 402 I HA 0.270 4.440 4.170 -0.001 0.000 0.280 402 I C 0.144 176.271 176.117 0.017 0.000 1.027 402 I CA -0.357 60.955 61.300 0.021 0.000 1.161 402 I CB 0.713 38.715 38.000 0.003 0.000 1.300 402 I HN 0.518 nan 8.210 nan 0.000 0.463 403 D N 5.635 126.042 120.400 0.012 0.000 2.362 403 D HA 0.033 4.672 4.640 -0.001 0.000 0.238 403 D C 0.348 176.637 176.300 -0.019 0.000 1.212 403 D CA -0.059 53.939 54.000 -0.004 0.000 0.902 403 D CB 1.108 41.894 40.800 -0.024 0.000 1.180 403 D HN 0.163 nan 8.370 nan 0.000 0.445 404 K N 1.539 121.921 120.400 -0.031 0.000 2.591 404 K HA -0.126 4.194 4.320 -0.001 0.000 0.280 404 K C 0.332 176.899 176.600 -0.055 0.000 0.964 404 K CA 0.458 56.714 56.287 -0.052 0.000 1.014 404 K CB -0.341 32.127 32.500 -0.053 0.000 0.877 404 K HN 0.567 nan 8.250 nan 0.000 0.502 405 N N -1.198 117.443 118.700 -0.097 0.000 2.708 405 N HA -0.251 4.488 4.740 -0.001 0.000 0.249 405 N C -0.649 174.833 175.510 -0.048 0.000 1.097 405 N CA 0.369 53.355 53.050 -0.106 0.000 0.710 405 N CB -0.883 37.556 38.487 -0.081 0.000 1.032 405 N HN 0.698 nan 8.380 nan 0.000 0.551 406 A N 1.116 123.914 122.820 -0.037 0.000 2.404 406 A HA 0.270 4.589 4.320 -0.001 0.000 0.273 406 A C 0.596 178.175 177.584 -0.009 0.000 1.144 406 A CA -0.057 51.973 52.037 -0.011 0.000 0.806 406 A CB 0.352 19.348 19.000 -0.007 0.000 1.080 406 A HN 0.286 nan 8.150 nan 0.000 0.509 407 R N 3.190 123.694 120.500 0.006 0.000 2.287 407 R HA 0.279 4.619 4.340 -0.001 0.000 0.327 407 R C -0.756 175.551 176.300 0.013 0.000 1.109 407 R CA -0.266 55.841 56.100 0.011 0.000 1.013 407 R CB 0.424 30.737 30.300 0.023 0.000 1.126 407 R HN 0.577 nan 8.270 nan 0.000 0.503 408 I N 2.693 123.267 120.570 0.007 0.000 2.304 408 I HA 0.192 4.362 4.170 -0.001 0.000 0.291 408 I C 1.341 177.464 176.117 0.009 0.000 1.018 408 I CA -0.294 61.009 61.300 0.006 0.000 1.260 408 I CB 0.817 38.816 38.000 -0.001 0.000 1.390 408 I HN 0.589 nan 8.210 nan 0.000 0.475 409 G N 5.483 114.290 108.800 0.011 0.000 2.744 409 G HA2 0.093 4.052 3.960 -0.001 0.000 0.257 409 G HA3 0.093 4.052 3.960 -0.001 0.000 0.257 409 G C -0.268 174.640 174.900 0.012 0.000 1.244 409 G CA -0.291 44.817 45.100 0.013 0.000 0.916 409 G HN 0.564 nan 8.290 nan 0.000 0.564 410 D N -0.248 120.160 120.400 0.013 0.000 2.283 410 D HA 0.220 4.859 4.640 -0.001 0.000 0.248 410 D C 0.742 177.051 176.300 0.014 0.000 1.072 410 D CA -0.191 53.817 54.000 0.014 0.000 0.929 410 D CB 0.644 41.451 40.800 0.013 0.000 1.182 410 D HN 0.377 nan 8.370 nan 0.000 0.433 411 N N -0.972 117.738 118.700 0.017 0.000 2.753 411 N HA -0.157 4.583 4.740 -0.001 0.000 0.251 411 N C -0.654 174.868 175.510 0.020 0.000 1.097 411 N CA 0.305 53.366 53.050 0.018 0.000 0.786 411 N CB -1.435 37.060 38.487 0.013 0.000 1.137 411 N HN 0.149 nan 8.380 nan 0.000 0.566 412 V N 1.122 121.047 119.914 0.018 0.000 2.715 412 V HA 0.095 4.215 4.120 -0.001 0.000 0.299 412 V C 0.951 177.059 176.094 0.024 0.000 1.054 412 V CA 0.326 62.632 62.300 0.010 0.000 1.077 412 V CB 1.301 33.121 31.823 -0.005 0.000 0.972 412 V HN 0.038 nan 8.190 nan 0.000 0.484 413 K N 5.396 125.805 120.400 0.015 0.000 2.592 413 K HA 0.480 4.800 4.320 -0.001 0.000 0.212 413 K C -0.955 175.634 176.600 -0.018 0.000 1.013 413 K CA -0.294 56.018 56.287 0.042 0.000 1.034 413 K CB 1.232 33.774 32.500 0.070 0.000 1.292 413 K HN 0.537 nan 8.250 nan 0.000 0.521 414 I N 5.005 125.535 120.570 -0.067 0.000 2.260 414 I HA 0.062 4.232 4.170 -0.001 0.000 0.297 414 I C 0.616 176.659 176.117 -0.122 0.000 1.143 414 I CA -0.083 61.144 61.300 -0.123 0.000 1.271 414 I CB -0.060 37.853 38.000 -0.145 0.000 1.461 414 I HN 0.543 nan 8.210 nan 0.000 0.530 415 I N 1.087 121.611 120.570 -0.077 0.000 4.390 415 I HA 0.222 4.391 4.170 -0.001 0.000 0.334 415 I C 0.617 176.717 176.117 -0.027 0.000 1.379 415 I CA -0.629 60.642 61.300 -0.048 0.000 1.197 415 I CB -0.627 37.391 38.000 0.030 0.000 1.396 415 I HN 0.568 nan 8.210 nan 0.000 0.511 416 N N 3.253 121.928 118.700 -0.042 0.000 2.666 416 N HA -0.291 4.449 4.740 -0.001 0.000 0.274 416 N C 1.254 176.765 175.510 0.001 0.000 1.043 416 N CA 0.760 53.797 53.050 -0.021 0.000 0.782 416 N CB 0.307 38.783 38.487 -0.019 0.000 0.912 416 N HN 0.750 nan 8.380 nan 0.000 0.556 417 K N 0.009 120.413 120.400 0.006 0.000 2.020 417 K HA -0.215 4.105 4.320 -0.001 0.000 0.212 417 K C 0.766 177.376 176.600 0.016 0.000 1.050 417 K CA 2.022 58.319 56.287 0.015 0.000 0.929 417 K CB -0.217 32.293 32.500 0.016 0.000 0.714 417 K HN 0.277 nan 8.250 nan 0.000 0.443 418 D N 0.788 121.198 120.400 0.016 0.000 2.350 418 D HA -0.098 4.542 4.640 -0.001 0.000 0.216 418 D C -0.329 175.981 176.300 0.017 0.000 0.968 418 D CA 0.773 54.783 54.000 0.017 0.000 0.894 418 D CB -0.453 40.358 40.800 0.018 0.000 0.909 418 D HN 0.405 nan 8.370 nan 0.000 0.520 419 N N -0.441 118.268 118.700 0.016 0.000 2.648 419 N HA -0.182 4.557 4.740 -0.001 0.000 0.265 419 N C -1.451 174.070 175.510 0.017 0.000 1.100 419 N CA 0.034 53.093 53.050 0.015 0.000 0.715 419 N CB -0.717 37.779 38.487 0.016 0.000 0.881 419 N HN -0.111 nan 8.380 nan 0.000 0.548 420 V N 2.725 122.651 119.914 0.021 0.000 2.383 420 V HA 0.178 4.297 4.120 -0.001 0.000 0.275 420 V C 1.368 177.477 176.094 0.026 0.000 1.036 420 V CA -0.552 61.763 62.300 0.024 0.000 0.889 420 V CB 1.677 33.519 31.823 0.032 0.000 0.985 420 V HN 0.417 nan 8.190 nan 0.000 0.459 421 Q N 2.403 122.217 119.800 0.023 0.000 1.965 421 Q HA -0.001 4.339 4.340 -0.001 0.000 0.200 421 Q C 0.452 176.474 176.000 0.038 0.000 0.981 421 Q CA 1.262 57.080 55.803 0.025 0.000 0.834 421 Q CB 0.151 28.903 28.738 0.023 0.000 0.900 421 Q HN 0.707 nan 8.270 nan 0.000 0.426 422 E N -0.071 120.150 120.200 0.036 0.000 2.166 422 E HA 0.642 4.992 4.350 -0.001 0.000 0.275 422 E C -1.059 175.556 176.600 0.026 0.000 0.941 422 E CA -0.514 55.914 56.400 0.046 0.000 0.784 422 E CB 1.896 31.620 29.700 0.040 0.000 1.115 422 E HN 0.182 nan 8.360 nan 0.000 0.399 423 A N 1.356 124.188 122.820 0.020 0.000 2.512 423 A HA 0.631 4.950 4.320 -0.001 0.000 0.294 423 A C -1.310 176.138 177.584 -0.227 0.000 1.054 423 A CA -0.440 51.560 52.037 -0.062 0.000 0.756 423 A CB 1.423 20.417 19.000 -0.010 0.000 1.293 423 A HN 0.512 nan 8.150 nan 0.000 0.395 424 A N 2.724 125.305 122.820 -0.398 0.000 2.536 424 A HA 0.650 4.969 4.320 -0.001 0.000 0.329 424 A C 0.077 177.210 177.584 -0.752 0.000 1.321 424 A CA -0.459 51.034 52.037 -0.907 0.000 0.804 424 A CB 0.115 18.722 19.000 -0.654 0.000 1.126 424 A HN 0.668 nan 8.150 nan 0.000 0.480 425 R N 1.623 121.622 120.500 -0.835 0.000 3.135 425 R HA 0.142 4.482 4.340 -0.001 0.000 0.343 425 R C 0.497 176.453 176.300 -0.573 0.000 1.227 425 R CA -0.229 55.489 56.100 -0.637 0.000 1.227 425 R CB 0.375 30.264 30.300 -0.685 0.000 1.436 425 R HN 0.897 nan 8.270 nan 0.000 0.595 426 E N 0.386 120.320 120.200 -0.444 0.000 2.301 426 E HA -0.219 4.130 4.350 -0.001 0.000 0.202 426 E C 0.644 177.214 176.600 -0.050 0.000 1.017 426 E CA 1.577 57.927 56.400 -0.082 0.000 0.831 426 E CB 0.331 30.135 29.700 0.174 0.000 0.742 426 E HN 0.267 nan 8.360 nan 0.000 0.491 427 T N 0.619 115.112 114.554 -0.101 0.000 2.851 427 T HA -0.095 4.255 4.350 -0.001 0.000 0.262 427 T C 0.926 175.607 174.700 -0.032 0.000 1.043 427 T CA 1.177 63.249 62.100 -0.047 0.000 1.140 427 T CB -0.131 68.707 68.868 -0.049 0.000 0.872 427 T HN 0.175 nan 8.240 nan 0.000 0.446 428 D N 0.804 121.158 120.400 -0.078 0.000 2.378 428 D HA 0.183 4.823 4.640 -0.001 0.000 0.227 428 D C 1.399 177.772 176.300 0.122 0.000 1.012 428 D CA 0.631 54.642 54.000 0.018 0.000 0.905 428 D CB -0.397 40.422 40.800 0.032 0.000 0.895 428 D HN 0.519 nan 8.370 nan 0.000 0.532 429 G N 0.522 109.358 108.800 0.060 0.000 2.207 429 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.216 429 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.216 429 G C -0.209 174.857 174.900 0.275 0.000 1.053 429 G CA 0.079 45.267 45.100 0.146 0.000 0.764 429 G HN 0.469 nan 8.290 nan 0.000 0.495 430 Y N -3.649 116.699 120.300 0.080 0.000 2.810 430 Y HA 0.744 5.294 4.550 -0.001 0.000 0.355 430 Y C -1.342 174.665 175.900 0.179 0.000 1.211 430 Y CA -2.475 55.698 58.100 0.122 0.000 1.112 430 Y CB 0.372 38.867 38.460 0.059 0.000 1.383 430 Y HN 0.282 nan 8.280 nan 0.000 0.458 431 F N 1.143 121.179 119.950 0.145 0.000 2.679 431 F HA 0.864 5.390 4.527 -0.001 0.000 0.341 431 F C -0.801 175.121 175.800 0.203 0.000 1.095 431 F CA -1.424 56.617 58.000 0.067 0.000 1.004 431 F CB 2.122 41.151 39.000 0.049 0.000 1.388 431 F HN 0.500 nan 8.300 nan 0.000 0.505 432 I N 1.731 122.505 120.570 0.340 0.000 2.649 432 I HA 0.344 4.513 4.170 -0.001 0.000 0.289 432 I C -1.446 174.775 176.117 0.174 0.000 1.222 432 I CA -0.758 60.672 61.300 0.215 0.000 1.046 432 I CB 2.328 40.429 38.000 0.169 0.000 1.272 432 I HN 0.285 nan 8.210 nan 0.000 0.425 433 K N 3.099 123.564 120.400 0.108 0.000 2.501 433 K HA 0.535 4.855 4.320 -0.001 0.000 0.252 433 K C -0.145 176.468 176.600 0.022 0.000 0.934 433 K CA -0.388 55.947 56.287 0.080 0.000 0.797 433 K CB 1.859 34.412 32.500 0.089 0.000 1.270 433 K HN 0.484 nan 8.250 nan 0.000 0.431 434 S N 2.487 118.201 115.700 0.024 0.000 3.486 434 S HA -0.184 4.285 4.470 -0.001 0.000 0.371 434 S C 0.945 175.527 174.600 -0.029 0.000 1.001 434 S CA 1.467 59.670 58.200 0.005 0.000 1.164 434 S CB -1.862 61.344 63.200 0.010 0.000 0.911 434 S HN 1.355 nan 8.310 nan 0.000 0.472 435 G N -0.412 108.378 108.800 -0.017 0.000 2.189 435 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.267 435 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.267 435 G C 0.067 174.916 174.900 -0.084 0.000 0.975 435 G CA 0.389 45.468 45.100 -0.035 0.000 0.644 435 G HN 0.765 nan 8.290 nan 0.000 0.537 436 I N 1.362 121.863 120.570 -0.114 0.000 2.312 436 I HA 0.348 4.518 4.170 -0.001 0.000 0.291 436 I C 0.563 176.650 176.117 -0.051 0.000 1.031 436 I CA -0.859 60.331 61.300 -0.185 0.000 1.293 436 I CB 1.659 39.468 38.000 -0.319 0.000 1.403 436 I HN -0.149 nan 8.210 nan 0.000 0.484 437 V N 5.572 125.457 119.914 -0.049 0.000 2.372 437 V HA 0.076 4.195 4.120 -0.001 0.000 0.261 437 V C 0.659 176.771 176.094 0.031 0.000 1.055 437 V CA -0.005 62.300 62.300 0.008 0.000 0.930 437 V CB 0.931 32.704 31.823 -0.083 0.000 1.031 437 V HN 0.783 nan 8.190 nan 0.000 0.479 438 T N 5.855 120.481 114.554 0.120 0.000 2.853 438 T HA 0.397 4.746 4.350 -0.001 0.000 0.317 438 T C -0.331 174.459 174.700 0.150 0.000 1.059 438 T CA -0.420 61.742 62.100 0.103 0.000 0.954 438 T CB 0.597 69.510 68.868 0.074 0.000 0.994 438 T HN 0.298 nan 8.240 nan 0.000 0.479 439 V N 7.564 127.536 119.914 0.096 0.000 2.585 439 V HA 0.209 4.329 4.120 -0.001 0.000 0.296 439 V C 0.977 177.122 176.094 0.085 0.000 1.035 439 V CA -0.217 62.151 62.300 0.113 0.000 1.084 439 V CB 0.178 32.025 31.823 0.040 0.000 0.953 439 V HN 0.785 nan 8.190 nan 0.000 0.483 440 I N 5.087 125.720 120.570 0.105 0.000 2.634 440 I HA 0.147 4.317 4.170 -0.001 0.000 0.284 440 I C 0.863 176.989 176.117 0.015 0.000 1.124 440 I CA -0.102 61.219 61.300 0.035 0.000 1.417 440 I CB 0.301 38.326 38.000 0.042 0.000 1.396 440 I HN 0.615 nan 8.210 nan 0.000 0.571 441 K N 5.858 126.247 120.400 -0.018 0.000 2.550 441 K HA -0.136 4.183 4.320 -0.001 0.000 0.280 441 K C 0.169 176.774 176.600 0.008 0.000 0.987 441 K CA 0.469 56.749 56.287 -0.012 0.000 1.048 441 K CB 0.318 32.802 32.500 -0.026 0.000 0.879 441 K HN 0.750 nan 8.250 nan 0.000 0.491 442 D N -0.274 120.133 120.400 0.012 0.000 2.554 442 D HA -0.224 4.416 4.640 -0.001 0.000 0.178 442 D C -0.016 176.304 176.300 0.034 0.000 1.054 442 D CA 1.584 55.601 54.000 0.028 0.000 1.052 442 D CB -1.275 39.549 40.800 0.039 0.000 1.112 442 D HN 0.775 nan 8.370 nan 0.000 0.448 443 A N 0.481 123.323 122.820 0.035 0.000 2.547 443 A HA 0.384 4.704 4.320 -0.001 0.000 0.233 443 A C 0.378 177.988 177.584 0.044 0.000 1.067 443 A CA 0.505 52.572 52.037 0.049 0.000 0.763 443 A CB 0.331 19.373 19.000 0.069 0.000 1.007 443 A HN 0.388 nan 8.150 nan 0.000 0.506 444 L N 2.649 123.902 121.223 0.050 0.000 2.406 444 L HA 0.527 4.867 4.340 -0.001 0.000 0.272 444 L C -1.304 175.595 176.870 0.047 0.000 0.980 444 L CA -0.767 54.098 54.840 0.042 0.000 0.831 444 L CB 1.215 43.297 42.059 0.039 0.000 1.253 444 L HN 0.564 nan 8.230 nan 0.000 0.406 445 I N 5.924 126.517 120.570 0.037 0.000 2.337 445 I HA 0.372 4.542 4.170 -0.001 0.000 0.285 445 I C -2.152 173.979 176.117 0.024 0.000 1.041 445 I CA -2.316 59.003 61.300 0.033 0.000 1.199 445 I CB 0.688 38.695 38.000 0.011 0.000 1.370 445 I HN 0.387 nan 8.210 nan 0.000 0.470 446 P HA 0.002 nan 4.420 nan 0.000 0.266 446 P C 0.160 177.471 177.300 0.018 0.000 1.186 446 P CA 0.387 63.501 63.100 0.023 0.000 0.767 446 P CB 0.453 32.168 31.700 0.026 0.000 0.820 447 S N 1.724 117.434 115.700 0.016 0.000 2.558 447 S HA 0.249 4.719 4.470 -0.001 0.000 0.291 447 S C 1.702 176.310 174.600 0.013 0.000 1.306 447 S CA 1.118 59.326 58.200 0.014 0.000 1.056 447 S CB -0.533 62.675 63.200 0.013 0.000 0.836 447 S HN 0.934 nan 8.310 nan 0.000 0.504 448 G N 1.757 110.564 108.800 0.011 0.000 2.304 448 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.252 448 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.252 448 G C 0.271 175.177 174.900 0.009 0.000 1.014 448 G CA -0.050 45.056 45.100 0.011 0.000 0.619 448 G HN 0.596 nan 8.290 nan 0.000 0.525 449 I N 1.516 122.092 120.570 0.009 0.000 2.948 449 I HA 0.120 4.290 4.170 -0.001 0.000 0.303 449 I C 1.033 177.145 176.117 -0.007 0.000 1.224 449 I CA 0.483 61.787 61.300 0.006 0.000 1.442 449 I CB 0.152 38.156 38.000 0.007 0.000 1.328 449 I HN 0.171 nan 8.210 nan 0.000 0.578 450 I N 7.307 127.872 120.570 -0.008 0.000 2.439 450 I HA 0.393 4.562 4.170 -0.001 0.000 0.285 450 I C 0.134 176.226 176.117 -0.042 0.000 1.021 450 I CA -0.333 60.956 61.300 -0.019 0.000 1.091 450 I CB 1.510 39.509 38.000 -0.001 0.000 1.242 450 I HN 0.377 nan 8.210 nan 0.000 0.439 451 I N 0.000 120.511 120.570 -0.098 0.000 2.984 451 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 451 I CA 0.000 61.199 61.300 -0.168 0.000 1.566 451 I CB 0.000 37.745 38.000 -0.426 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494