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 3n7u_1_K DATA FIRST_RESID 28 DATA SEQUENCE DSKKIVGVFY KANEYATKNP NFLGCVENAL GIRDWLESQG HQYIVTDDKE DATA SEQUENCE GPDCELEKHI PDLHVLISTP FHPAYVTAER IKKAKNLKLL LTAGIGSDHI DATA SEQUENCE DLQAAAAAGL TVAEVTGSNV VSVAEDELMR ILILMRNFVP GYNQVVKGEW DATA SEQUENCE NVAGIAYRAY DLEGKTIGTV GAGRIGKLLL QRLKPFGCNL LYHDRLQMAP DATA SEQUENCE ELEKETGAKF VEDLNEMLPK CDVIVINMPL TEKTRGMFNK ELIGKLKKGV DATA SEQUENCE LIVNNARGAI MERQAVVDAV ESGHIGGYSG DVWDPQPAPK DHPWRYMPNQ DATA SEQUENCE AMTPHTSGTT IDAQLRYAAG TKDMLERYFK GEDFPTENYI VKDGELAPQY DATA SEQUENCE R 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.266 176.300 -0.056 0.000 2.045 28 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 28 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 29 S N 0.575 116.235 115.700 -0.066 0.000 2.576 29 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 29 S C 0.024 174.689 174.600 0.108 0.000 1.339 29 S CA -0.186 57.998 58.200 -0.027 0.000 1.039 29 S CB 1.669 64.813 63.200 -0.093 0.000 0.902 29 S HN 0.139 nan 8.310 nan 0.000 0.516 30 K N 1.051 121.660 120.400 0.348 0.000 2.281 30 K HA 0.449 4.769 4.320 -0.000 0.000 0.242 30 K C -0.763 176.049 176.600 0.354 0.000 0.971 30 K CA -0.689 55.725 56.287 0.211 0.000 0.834 30 K CB 1.573 34.163 32.500 0.150 0.000 1.181 30 K HN 0.709 nan 8.250 nan 0.000 0.435 31 K N 2.874 123.604 120.400 0.549 0.000 2.264 31 K HA 0.373 4.693 4.320 -0.000 0.000 0.277 31 K C -0.997 175.759 176.600 0.260 0.000 1.067 31 K CA -0.235 56.248 56.287 0.326 0.000 0.900 31 K CB 0.332 32.958 32.500 0.210 0.000 1.124 31 K HN 0.498 nan 8.250 nan 0.000 0.469 32 I N 5.003 125.710 120.570 0.228 0.000 2.362 32 I HA 0.233 4.402 4.170 -0.000 0.000 0.289 32 I C -0.693 175.559 176.117 0.225 0.000 0.994 32 I CA -1.138 60.296 61.300 0.223 0.000 1.158 32 I CB 1.900 40.042 38.000 0.238 0.000 1.315 32 I HN 0.266 nan 8.210 nan 0.000 0.451 33 V N 4.984 124.964 119.914 0.111 0.000 2.483 33 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 33 V C 0.460 176.531 176.094 -0.038 0.000 1.035 33 V CA -0.472 61.822 62.300 -0.010 0.000 0.896 33 V CB 1.758 33.539 31.823 -0.070 0.000 0.986 33 V HN 0.878 nan 8.190 nan 0.000 0.447 34 G N 2.829 111.513 108.800 -0.193 0.000 2.530 34 G HA2 0.599 4.559 3.960 -0.000 0.000 0.316 34 G HA3 0.599 4.559 3.960 -0.000 0.000 0.316 34 G C -1.274 173.136 174.900 -0.816 0.000 1.298 34 G CA -0.427 44.364 45.100 -0.516 0.000 0.948 34 G HN 0.535 nan 8.290 nan 0.000 0.486 35 V N 3.002 122.333 119.914 -0.972 0.000 2.326 35 V HA 0.545 4.665 4.120 -0.000 0.000 0.281 35 V C -0.715 174.995 176.094 -0.639 0.000 1.015 35 V CA -0.419 61.517 62.300 -0.606 0.000 0.823 35 V CB -0.260 31.403 31.823 -0.266 0.000 1.009 35 V HN 0.608 nan 8.190 nan 0.000 0.436 36 F N 2.729 122.680 119.950 0.002 0.000 2.654 36 F HA 0.658 5.185 4.527 -0.000 0.000 0.334 36 F C -0.039 175.719 175.800 -0.069 0.000 1.078 36 F CA -1.465 56.500 58.000 -0.059 0.000 0.986 36 F CB 1.371 40.248 39.000 -0.205 0.000 1.362 36 F HN 0.526 nan 8.300 nan 0.000 0.498 37 Y N 0.062 120.457 120.300 0.158 0.000 2.346 37 Y HA 0.411 4.961 4.550 -0.000 0.000 0.330 37 Y C -0.187 175.640 175.900 -0.122 0.000 1.178 37 Y CA -1.472 56.526 58.100 -0.170 0.000 1.331 37 Y CB 0.245 38.662 38.460 -0.073 0.000 1.253 37 Y HN 0.429 nan 8.280 nan 0.000 0.529 38 K N 1.860 122.253 120.400 -0.011 0.000 2.249 38 K HA 0.591 4.911 4.320 -0.000 0.000 0.280 38 K C 0.070 176.719 176.600 0.081 0.000 1.033 38 K CA 0.086 56.375 56.287 0.003 0.000 0.946 38 K CB 0.811 33.300 32.500 -0.018 0.000 1.005 38 K HN 0.970 nan 8.250 nan 0.000 0.469 39 A N 3.892 126.739 122.820 0.044 0.000 2.419 39 A HA 0.119 4.439 4.320 -0.000 0.000 0.233 39 A C 0.418 178.133 177.584 0.219 0.000 1.217 39 A CA -0.076 52.039 52.037 0.129 0.000 0.944 39 A CB -0.213 18.759 19.000 -0.046 0.000 1.025 39 A HN 1.039 nan 8.150 nan 0.000 0.524 40 N N 0.754 119.516 118.700 0.104 0.000 1.129 40 N HA -0.225 4.515 4.740 -0.000 0.000 0.117 40 N C 0.615 176.160 175.510 0.058 0.000 0.722 40 N CA 1.762 54.858 53.050 0.078 0.000 0.850 40 N CB -0.825 37.719 38.487 0.095 0.000 1.124 40 N HN 0.655 nan 8.380 nan 0.000 0.607 41 E N 0.952 121.151 120.200 -0.001 0.000 2.502 41 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 41 E C 1.362 177.939 176.600 -0.038 0.000 1.062 41 E CA 0.627 56.999 56.400 -0.045 0.000 0.867 41 E CB -0.591 29.061 29.700 -0.078 0.000 0.888 41 E HN 0.674 nan 8.360 nan 0.000 0.510 42 Y N 1.546 121.903 120.300 0.096 0.000 2.384 42 Y HA -0.088 4.462 4.550 -0.000 0.000 0.289 42 Y C 2.392 178.461 175.900 0.282 0.000 1.152 42 Y CA 1.358 59.569 58.100 0.186 0.000 1.258 42 Y CB -0.095 38.519 38.460 0.258 0.000 0.979 42 Y HN 0.234 nan 8.280 nan 0.000 0.549 43 A N -1.644 121.333 122.820 0.261 0.000 2.390 43 A HA 0.073 4.393 4.320 -0.000 0.000 0.232 43 A C 1.979 179.606 177.584 0.072 0.000 1.233 43 A CA 0.532 52.648 52.037 0.133 0.000 0.907 43 A CB -0.580 18.251 19.000 -0.282 0.000 0.967 43 A HN 0.267 nan 8.150 nan 0.000 0.512 44 T N 0.154 114.741 114.554 0.056 0.000 2.653 44 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 44 T C 1.905 176.628 174.700 0.038 0.000 1.035 44 T CA 1.975 64.092 62.100 0.027 0.000 1.154 44 T CB -0.088 68.785 68.868 0.009 0.000 0.862 44 T HN 0.488 nan 8.240 nan 0.000 0.441 45 K N 0.299 120.735 120.400 0.060 0.000 2.361 45 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 45 K C 0.336 176.973 176.600 0.063 0.000 1.032 45 K CA -0.007 56.310 56.287 0.050 0.000 1.048 45 K CB 0.253 32.777 32.500 0.039 0.000 0.842 45 K HN 0.071 nan 8.250 nan 0.000 0.526 46 N N 1.092 119.857 118.700 0.108 0.000 2.476 46 N HA 0.165 4.905 4.740 -0.000 0.000 0.257 46 N C -2.258 173.315 175.510 0.105 0.000 0.970 46 N CA -2.211 50.904 53.050 0.108 0.000 0.938 46 N CB 1.789 40.354 38.487 0.129 0.000 1.144 46 N HN -0.147 nan 8.380 nan 0.000 0.500 47 P HA 0.003 nan 4.420 nan 0.000 0.223 47 P C 0.457 177.775 177.300 0.029 0.000 1.151 47 P CA 0.857 63.974 63.100 0.029 0.000 0.787 47 P CB 0.455 32.162 31.700 0.011 0.000 0.788 48 N N -0.867 117.856 118.700 0.037 0.000 2.494 48 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 48 N C 0.394 175.948 175.510 0.074 0.000 1.076 48 N CA 0.196 53.255 53.050 0.016 0.000 0.908 48 N CB -0.534 37.943 38.487 -0.016 0.000 0.967 48 N HN 0.270 nan 8.380 nan 0.000 0.449 49 F N 1.973 121.880 119.950 -0.071 0.000 2.678 49 F HA 0.106 4.633 4.527 -0.000 0.000 0.358 49 F C 0.891 176.629 175.800 -0.104 0.000 1.256 49 F CA -0.449 57.509 58.000 -0.069 0.000 1.278 49 F CB -0.126 38.862 39.000 -0.021 0.000 1.681 49 F HN -0.064 nan 8.300 nan 0.000 0.661 50 L N 2.548 123.815 121.223 0.074 0.000 2.341 50 L HA 0.025 4.365 4.340 -0.000 0.000 0.214 50 L C 2.496 179.216 176.870 -0.250 0.000 1.115 50 L CA 0.796 55.563 54.840 -0.123 0.000 0.820 50 L CB -0.403 41.569 42.059 -0.145 0.000 0.944 50 L HN 0.547 nan 8.230 nan 0.000 0.452 51 G N -0.313 108.393 108.800 -0.156 0.000 2.848 51 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.208 51 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.208 51 G C 0.648 175.110 174.900 -0.730 0.000 1.152 51 G CA 0.230 45.179 45.100 -0.250 0.000 0.789 51 G HN 0.475 nan 8.290 nan 0.000 0.531 52 C N -2.238 116.621 119.300 -0.735 0.000 2.325 52 C HA 0.625 5.085 4.460 -0.000 0.000 0.370 52 C C 1.877 176.615 174.990 -0.419 0.000 1.217 52 C CA -0.742 57.824 59.018 -0.752 0.000 2.254 52 C CB 1.268 28.561 27.740 -0.745 0.000 2.282 52 C HN 0.024 nan 8.230 nan 0.000 0.564 53 V N 1.603 121.402 119.914 -0.192 0.000 2.324 53 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 53 V C 2.619 178.664 176.094 -0.082 0.000 1.060 53 V CA 2.671 64.960 62.300 -0.019 0.000 1.042 53 V CB -0.880 30.931 31.823 -0.019 0.000 0.650 53 V HN 0.964 nan 8.190 nan 0.000 0.450 54 E N 0.187 120.296 120.200 -0.150 0.000 2.110 54 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 54 E C 1.986 178.518 176.600 -0.113 0.000 0.988 54 E CA 1.277 57.604 56.400 -0.122 0.000 0.804 54 E CB -0.255 29.368 29.700 -0.130 0.000 0.745 54 E HN 0.558 nan 8.360 nan 0.000 0.458 55 N N -0.658 117.936 118.700 -0.177 0.000 2.388 55 N HA 0.144 4.884 4.740 -0.000 0.000 0.176 55 N C 0.073 175.526 175.510 -0.094 0.000 1.062 55 N CA 0.869 53.842 53.050 -0.128 0.000 0.895 55 N CB 0.630 39.024 38.487 -0.155 0.000 1.018 55 N HN 0.092 nan 8.380 nan 0.000 0.456 56 A N 1.144 123.859 122.820 -0.175 0.000 2.745 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.296 56 A C 0.812 178.371 177.584 -0.042 0.000 1.500 56 A CA 0.936 52.920 52.037 -0.089 0.000 0.766 56 A CB -2.308 16.806 19.000 0.190 0.000 1.030 56 A HN 0.454 nan 8.150 nan 0.000 0.489 57 L N -4.437 116.638 121.223 -0.248 0.000 5.081 57 L HA -0.292 4.048 4.340 -0.000 0.000 0.423 57 L C 1.668 178.502 176.870 -0.061 0.000 1.019 57 L CA 0.857 55.607 54.840 -0.150 0.000 1.223 57 L CB -1.951 40.057 42.059 -0.086 0.000 1.940 57 L HN 2.428 nan 8.230 nan 0.000 0.675 58 G N 0.644 109.435 108.800 -0.015 0.000 2.153 58 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 58 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 58 G C 0.517 175.449 174.900 0.053 0.000 0.994 58 G CA 0.613 45.720 45.100 0.012 0.000 0.698 58 G HN 0.898 nan 8.290 nan 0.000 0.521 59 I N -2.733 117.896 120.570 0.097 0.000 3.956 59 I HA 0.426 4.596 4.170 -0.000 0.000 0.333 59 I C 1.998 178.208 176.117 0.155 0.000 1.302 59 I CA 0.345 61.719 61.300 0.123 0.000 1.122 59 I CB -0.047 37.994 38.000 0.069 0.000 1.013 59 I HN 0.142 nan 8.210 nan 0.000 0.405 60 R N 2.011 122.643 120.500 0.221 0.000 2.088 60 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 60 R C 1.705 178.120 176.300 0.192 0.000 1.136 60 R CA 2.721 58.994 56.100 0.289 0.000 0.926 60 R CB -0.217 30.296 30.300 0.355 0.000 0.837 60 R HN 0.337 nan 8.270 nan 0.000 0.429 61 D N -0.492 120.011 120.400 0.172 0.000 2.104 61 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 61 D C 1.446 177.838 176.300 0.153 0.000 0.994 61 D CA 1.325 55.406 54.000 0.135 0.000 0.830 61 D CB -0.618 40.251 40.800 0.115 0.000 0.959 61 D HN 0.420 nan 8.370 nan 0.000 0.452 62 W N 1.597 122.909 121.300 0.019 0.000 2.318 62 W HA -0.177 4.483 4.660 -0.000 0.000 0.313 62 W C 2.071 178.608 176.519 0.030 0.000 1.221 62 W CA 1.362 58.720 57.345 0.021 0.000 1.266 62 W CB -0.536 28.939 29.460 0.025 0.000 1.150 62 W HN -0.060 nan 8.180 nan 0.000 0.496 63 L N 0.089 121.312 121.223 0.001 0.000 2.005 63 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 63 L C 2.549 179.335 176.870 -0.141 0.000 1.072 63 L CA 1.904 56.629 54.840 -0.192 0.000 0.744 63 L CB -0.928 41.085 42.059 -0.077 0.000 0.895 63 L HN -0.008 nan 8.230 nan 0.000 0.433 64 E N -0.329 119.850 120.200 -0.034 0.000 2.110 64 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 64 E C 2.247 178.781 176.600 -0.110 0.000 0.988 64 E CA 1.529 57.910 56.400 -0.032 0.000 0.804 64 E CB -0.048 29.674 29.700 0.037 0.000 0.745 64 E HN 0.431 nan 8.360 nan 0.000 0.458 65 S N 0.406 116.037 115.700 -0.115 0.000 2.447 65 S HA -0.172 4.297 4.470 -0.000 0.000 0.233 65 S C 1.681 176.143 174.600 -0.231 0.000 1.006 65 S CA 0.892 59.012 58.200 -0.133 0.000 0.957 65 S CB -0.031 63.122 63.200 -0.078 0.000 0.773 65 S HN 0.208 nan 8.310 nan 0.000 0.507 66 Q N 0.154 119.733 119.800 -0.369 0.000 2.365 66 Q HA 0.283 4.623 4.340 -0.000 0.000 0.203 66 Q C 1.199 176.795 176.000 -0.674 0.000 0.929 66 Q CA 0.268 55.758 55.803 -0.522 0.000 0.948 66 Q CB 0.005 28.322 28.738 -0.701 0.000 1.043 66 Q HN 0.815 nan 8.270 nan 0.000 0.505 67 G N 0.758 109.276 108.800 -0.469 0.000 2.159 67 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.256 67 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.256 67 G C -0.080 174.572 174.900 -0.415 0.000 0.977 67 G CA -0.166 44.693 45.100 -0.402 0.000 0.652 67 G HN 0.407 nan 8.290 nan 0.000 0.531 68 H N 0.012 118.966 119.070 -0.194 0.000 2.505 68 H HA 0.498 5.054 4.556 -0.000 0.000 0.355 68 H C 0.509 175.830 175.328 -0.012 0.000 1.179 68 H CA 0.191 56.172 56.048 -0.112 0.000 1.343 68 H CB 1.045 30.712 29.762 -0.157 0.000 1.501 68 H HN 0.475 nan 8.280 nan 0.000 0.569 69 Q N 1.553 121.471 119.800 0.195 0.000 2.278 69 Q HA 0.169 4.509 4.340 -0.000 0.000 0.257 69 Q C -1.642 174.508 176.000 0.251 0.000 0.928 69 Q CA -0.679 55.227 55.803 0.173 0.000 0.932 69 Q CB 0.651 29.469 28.738 0.134 0.000 1.221 69 Q HN 0.509 nan 8.270 nan 0.000 0.434 70 Y N 5.499 125.838 120.300 0.064 0.000 2.376 70 Y HA 0.457 5.007 4.550 -0.000 0.000 0.326 70 Y C -1.424 174.480 175.900 0.007 0.000 0.970 70 Y CA -1.411 56.724 58.100 0.059 0.000 1.248 70 Y CB 0.683 39.201 38.460 0.096 0.000 1.117 70 Y HN 0.610 nan 8.280 nan 0.000 0.476 71 I N 6.708 127.209 120.570 -0.115 0.000 2.362 71 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 71 I C -0.925 174.953 176.117 -0.400 0.000 0.994 71 I CA -0.957 60.166 61.300 -0.294 0.000 1.158 71 I CB 1.592 39.346 38.000 -0.410 0.000 1.315 71 I HN 0.208 nan 8.210 nan 0.000 0.451 72 V N 4.842 124.527 119.914 -0.382 0.000 2.540 72 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 72 V C -0.139 175.845 176.094 -0.183 0.000 1.035 72 V CA -0.351 61.750 62.300 -0.331 0.000 0.873 72 V CB 1.954 33.576 31.823 -0.335 0.000 0.992 72 V HN 0.811 nan 8.190 nan 0.000 0.428 73 T N 1.345 115.803 114.554 -0.159 0.000 2.853 73 T HA 0.328 4.678 4.350 -0.000 0.000 0.311 73 T C -0.314 174.359 174.700 -0.044 0.000 1.307 73 T CA -0.082 61.973 62.100 -0.075 0.000 1.019 73 T CB 2.035 70.879 68.868 -0.041 0.000 1.264 73 T HN 0.883 nan 8.240 nan 0.000 0.497 74 D N 0.869 121.276 120.400 0.013 0.000 2.441 74 D HA 0.088 4.727 4.640 -0.000 0.000 0.210 74 D C 0.012 176.424 176.300 0.187 0.000 1.102 74 D CA -0.165 53.884 54.000 0.082 0.000 0.840 74 D CB 0.291 41.060 40.800 -0.051 0.000 0.990 74 D HN 0.417 nan 8.370 nan 0.000 0.505 75 D N 1.808 122.266 120.400 0.095 0.000 2.402 75 D HA 0.046 4.686 4.640 -0.000 0.000 0.235 75 D C 0.924 177.265 176.300 0.070 0.000 1.226 75 D CA -0.036 54.018 54.000 0.090 0.000 0.918 75 D CB 0.666 41.501 40.800 0.057 0.000 1.043 75 D HN 0.296 nan 8.370 nan 0.000 0.506 76 K N 1.789 122.231 120.400 0.070 0.000 2.481 76 K HA 0.196 4.516 4.320 -0.000 0.000 0.210 76 K C -0.161 176.459 176.600 0.032 0.000 1.161 76 K CA -0.398 55.903 56.287 0.023 0.000 1.023 76 K CB 0.625 33.096 32.500 -0.049 0.000 0.971 76 K HN 0.046 nan 8.250 nan 0.000 0.577 77 E N 1.724 121.952 120.200 0.046 0.000 2.191 77 E HA 0.404 4.754 4.350 -0.000 0.000 0.278 77 E C 0.323 176.946 176.600 0.040 0.000 0.972 77 E CA 0.155 56.587 56.400 0.053 0.000 0.804 77 E CB 1.603 31.337 29.700 0.057 0.000 1.110 77 E HN 0.439 nan 8.360 nan 0.000 0.394 78 G N 4.173 112.994 108.800 0.036 0.000 2.795 78 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.664 78 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.664 78 G C -1.787 173.123 174.900 0.018 0.000 1.381 78 G CA -0.376 44.738 45.100 0.023 0.000 0.853 78 G HN 0.434 nan 8.290 nan 0.000 0.545 79 P HA 0.077 nan 4.420 nan 0.000 0.223 79 P C 0.492 177.792 177.300 0.001 0.000 1.151 79 P CA 1.592 64.694 63.100 0.004 0.000 0.787 79 P CB 0.193 31.894 31.700 0.001 0.000 0.788 80 D N -0.523 119.879 120.400 0.004 0.000 2.440 80 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 80 D C 0.763 177.066 176.300 0.004 0.000 1.150 80 D CA -0.055 53.945 54.000 -0.000 0.000 0.832 80 D CB 0.109 40.909 40.800 0.001 0.000 0.992 80 D HN 0.271 nan 8.370 nan 0.000 0.502 81 C N 0.205 119.513 119.300 0.012 0.000 2.639 81 C HA 0.266 4.726 4.460 -0.000 0.000 0.360 81 C C 2.265 177.268 174.990 0.021 0.000 1.351 81 C CA -0.581 58.450 59.018 0.022 0.000 2.408 81 C CB 1.746 29.506 27.740 0.032 0.000 2.517 81 C HN 0.104 nan 8.230 nan 0.000 0.696 82 E N 0.221 120.444 120.200 0.038 0.000 2.118 82 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 82 E C 1.627 178.300 176.600 0.122 0.000 0.992 82 E CA 1.620 58.061 56.400 0.068 0.000 0.804 82 E CB -0.329 29.419 29.700 0.081 0.000 0.741 82 E HN 0.750 nan 8.360 nan 0.000 0.458 83 L N 0.935 122.208 121.223 0.085 0.000 1.994 83 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 83 L C 2.195 179.105 176.870 0.066 0.000 1.071 83 L CA 2.329 57.219 54.840 0.084 0.000 0.745 83 L CB -0.833 41.244 42.059 0.030 0.000 0.892 83 L HN 0.125 nan 8.230 nan 0.000 0.431 84 E N -0.282 119.933 120.200 0.025 0.000 2.209 84 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 84 E C 2.077 178.653 176.600 -0.040 0.000 0.993 84 E CA 1.265 57.665 56.400 0.000 0.000 0.819 84 E CB -0.081 29.618 29.700 -0.002 0.000 0.745 84 E HN 0.487 nan 8.360 nan 0.000 0.477 85 K N -0.704 119.640 120.400 -0.094 0.000 2.147 85 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 85 K C 1.473 177.865 176.600 -0.345 0.000 1.049 85 K CA 1.187 57.327 56.287 -0.245 0.000 0.936 85 K CB -0.091 32.189 32.500 -0.368 0.000 0.722 85 K HN 0.414 nan 8.250 nan 0.000 0.446 86 H N -0.343 118.718 119.070 -0.016 0.000 2.622 86 H HA 0.168 4.724 4.556 -0.000 0.000 0.269 86 H C 1.988 177.300 175.328 -0.026 0.000 0.977 86 H CA 0.081 56.117 56.048 -0.019 0.000 1.179 86 H CB 0.331 30.083 29.762 -0.018 0.000 1.458 86 H HN 0.098 nan 8.280 nan 0.000 0.531 87 I N 1.602 122.206 120.570 0.057 0.000 2.163 87 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 87 I C -0.550 175.568 176.117 0.002 0.000 1.085 87 I CA 1.251 62.566 61.300 0.025 0.000 1.347 87 I CB -1.048 36.959 38.000 0.013 0.000 1.044 87 I HN 0.137 nan 8.210 nan 0.000 0.408 88 P HA -0.162 nan 4.420 nan 0.000 0.219 88 P C 0.494 177.776 177.300 -0.030 0.000 1.146 88 P CA 1.592 64.681 63.100 -0.018 0.000 0.808 88 P CB -0.111 31.576 31.700 -0.022 0.000 0.779 89 D N -2.392 117.988 120.400 -0.033 0.000 2.500 89 D HA 0.030 4.669 4.640 -0.000 0.000 0.217 89 D C 0.523 176.720 176.300 -0.172 0.000 1.159 89 D CA -0.202 53.751 54.000 -0.079 0.000 0.828 89 D CB -1.058 39.717 40.800 -0.041 0.000 1.039 89 D HN 0.033 nan 8.370 nan 0.000 0.512 90 L N -0.860 120.304 121.223 -0.098 0.000 2.473 90 L HA 0.383 4.722 4.340 -0.000 0.000 0.268 90 L C 0.809 177.558 176.870 -0.202 0.000 1.215 90 L CA 0.249 55.027 54.840 -0.104 0.000 0.823 90 L CB 0.164 42.224 42.059 0.001 0.000 1.099 90 L HN -0.204 nan 8.230 nan 0.000 0.483 91 H N 0.326 119.446 119.070 0.084 0.000 2.439 91 H HA 0.415 4.971 4.556 -0.000 0.000 0.299 91 H C -0.353 174.997 175.328 0.036 0.000 1.033 91 H CA 0.607 56.711 56.048 0.094 0.000 1.348 91 H CB 0.674 30.535 29.762 0.165 0.000 1.449 91 H HN 0.380 nan 8.280 nan 0.000 0.544 92 V N 1.875 121.863 119.914 0.122 0.000 2.588 92 V HA 0.227 4.347 4.120 -0.000 0.000 0.304 92 V C -1.200 174.897 176.094 0.005 0.000 1.042 92 V CA -0.885 61.407 62.300 -0.014 0.000 0.877 92 V CB 2.436 34.197 31.823 -0.103 0.000 0.996 92 V HN 0.056 nan 8.190 nan 0.000 0.425 93 L N 6.388 127.597 121.223 -0.023 0.000 2.305 93 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 93 L C -0.617 176.232 176.870 -0.034 0.000 1.013 93 L CA 0.001 54.825 54.840 -0.026 0.000 0.819 93 L CB 1.205 43.246 42.059 -0.030 0.000 1.227 93 L HN 0.560 nan 8.230 nan 0.000 0.417 94 I N 4.743 125.293 120.570 -0.033 0.000 2.312 94 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 94 I C 0.291 176.343 176.117 -0.109 0.000 1.008 94 I CA -0.215 61.079 61.300 -0.010 0.000 1.226 94 I CB 1.342 39.414 38.000 0.120 0.000 1.371 94 I HN 0.775 nan 8.210 nan 0.000 0.468 95 S N 3.554 119.236 115.700 -0.031 0.000 2.767 95 S HA 0.714 5.184 4.470 -0.000 0.000 0.300 95 S C -0.303 174.286 174.600 -0.019 0.000 1.123 95 S CA -0.667 57.499 58.200 -0.057 0.000 0.992 95 S CB 2.308 65.553 63.200 0.076 0.000 1.138 95 S HN 0.544 nan 8.310 nan 0.000 0.550 96 T N 0.772 115.249 114.554 -0.128 0.000 3.105 96 T HA 0.517 4.867 4.350 -0.000 0.000 0.321 96 T C -2.552 171.859 174.700 -0.482 0.000 1.135 96 T CA -1.387 60.611 62.100 -0.171 0.000 1.053 96 T CB 1.459 70.451 68.868 0.206 0.000 1.133 96 T HN 0.337 nan 8.240 nan 0.000 0.463 97 P HA 0.005 nan 4.420 nan 0.000 0.218 97 P C 0.923 177.852 177.300 -0.619 0.000 1.148 97 P CA 0.978 63.589 63.100 -0.816 0.000 0.822 97 P CB -0.042 31.188 31.700 -0.783 0.000 0.784 98 F N -2.817 117.034 119.950 -0.165 0.000 2.365 98 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 98 F C 1.240 177.124 175.800 0.141 0.000 1.090 98 F CA 0.910 58.829 58.000 -0.136 0.000 1.408 98 F CB -1.147 37.760 39.000 -0.156 0.000 1.060 98 F HN 0.037 nan 8.300 nan 0.000 0.534 99 H N 0.434 119.570 119.070 0.110 0.000 2.562 99 H HA 0.305 4.861 4.556 -0.000 0.000 0.230 99 H C -2.939 172.310 175.328 -0.133 0.000 1.415 99 H CA -2.674 53.412 56.048 0.064 0.000 1.454 99 H CB 0.683 30.572 29.762 0.210 0.000 1.716 99 H HN -0.244 nan 8.280 nan 0.000 0.538 100 P HA 0.235 nan 4.420 nan 0.000 0.282 100 P C -0.258 176.611 177.300 -0.717 0.000 1.274 100 P CA -0.373 62.319 63.100 -0.680 0.000 0.770 100 P CB 1.161 32.371 31.700 -0.816 0.000 0.867 101 A N 4.740 127.311 122.820 -0.415 0.000 2.484 101 A HA 0.121 4.441 4.320 -0.000 0.000 0.268 101 A C -0.479 176.990 177.584 -0.192 0.000 1.114 101 A CA -0.004 51.887 52.037 -0.242 0.000 0.780 101 A CB -0.815 18.122 19.000 -0.106 0.000 1.061 101 A HN 0.438 nan 8.150 nan 0.000 0.505 102 Y N 2.457 122.770 120.300 0.021 0.000 2.585 102 Y HA 0.299 4.849 4.550 -0.000 0.000 0.354 102 Y C 0.341 176.253 175.900 0.020 0.000 1.024 102 Y CA -0.166 57.958 58.100 0.040 0.000 1.321 102 Y CB 0.717 39.188 38.460 0.018 0.000 1.151 102 Y HN 0.364 nan 8.280 nan 0.000 0.525 103 V N 4.450 124.444 119.914 0.134 0.000 2.221 103 V HA 0.122 4.242 4.120 -0.000 0.000 0.258 103 V C 0.497 176.620 176.094 0.048 0.000 1.179 103 V CA -0.699 61.635 62.300 0.055 0.000 1.022 103 V CB -0.674 31.149 31.823 -0.001 0.000 1.228 103 V HN 0.828 nan 8.190 nan 0.000 0.487 104 T N 1.069 115.656 114.554 0.056 0.000 2.816 104 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 104 T C 1.601 176.311 174.700 0.018 0.000 0.993 104 T CA 0.072 62.195 62.100 0.038 0.000 0.994 104 T CB 1.664 70.551 68.868 0.033 0.000 1.025 104 T HN 0.495 nan 8.240 nan 0.000 0.529 105 A N 0.145 122.971 122.820 0.011 0.000 1.948 105 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 105 A C 2.283 179.870 177.584 0.005 0.000 1.177 105 A CA 2.183 54.223 52.037 0.005 0.000 0.636 105 A CB -1.191 17.811 19.000 0.003 0.000 0.815 105 A HN 1.063 nan 8.150 nan 0.000 0.449 106 E N -0.486 119.717 120.200 0.006 0.000 2.106 106 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 106 E C 2.180 178.783 176.600 0.006 0.000 0.984 106 E CA 0.972 57.375 56.400 0.005 0.000 0.806 106 E CB -0.154 29.549 29.700 0.004 0.000 0.750 106 E HN 0.605 nan 8.360 nan 0.000 0.458 107 R N 0.128 120.635 120.500 0.011 0.000 2.092 107 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 107 R C 2.474 178.777 176.300 0.005 0.000 1.119 107 R CA 1.496 57.602 56.100 0.011 0.000 0.970 107 R CB -0.270 30.042 30.300 0.019 0.000 0.864 107 R HN 0.297 nan 8.270 nan 0.000 0.440 108 I N 0.928 121.500 120.570 0.004 0.000 2.226 108 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 108 I C 2.645 178.763 176.117 0.001 0.000 1.100 108 I CA 1.289 62.589 61.300 0.000 0.000 1.374 108 I CB -0.248 37.751 38.000 -0.002 0.000 1.057 108 I HN 0.126 nan 8.210 nan 0.000 0.413 109 K N 1.337 121.738 120.400 0.001 0.000 2.032 109 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 109 K C 2.064 178.665 176.600 0.000 0.000 1.048 109 K CA 1.601 57.889 56.287 0.001 0.000 0.927 109 K CB -0.043 32.458 32.500 0.001 0.000 0.712 109 K HN 0.269 nan 8.250 nan 0.000 0.441 110 K N -0.068 120.332 120.400 -0.000 0.000 2.280 110 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 110 K C 0.730 177.327 176.600 -0.005 0.000 1.047 110 K CA 0.677 56.963 56.287 -0.003 0.000 0.942 110 K CB -0.004 32.494 32.500 -0.003 0.000 0.739 110 K HN 0.094 nan 8.250 nan 0.000 0.457 111 A N 2.246 125.064 122.820 -0.003 0.000 2.915 111 A HA 0.060 4.380 4.320 -0.000 0.000 0.292 111 A C 0.737 178.317 177.584 -0.007 0.000 1.632 111 A CA -0.104 51.929 52.037 -0.007 0.000 1.337 111 A CB 0.070 19.068 19.000 -0.004 0.000 1.111 111 A HN 0.013 nan 8.150 nan 0.000 0.569 112 K N 1.002 121.395 120.400 -0.011 0.000 2.217 112 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 112 K C 0.426 177.025 176.600 -0.000 0.000 1.051 112 K CA 0.993 57.278 56.287 -0.003 0.000 0.952 112 K CB 0.053 32.551 32.500 -0.003 0.000 0.736 112 K HN 0.583 nan 8.250 nan 0.000 0.453 113 N N 0.515 119.195 118.700 -0.033 0.000 2.236 113 N HA 0.004 4.744 4.740 -0.000 0.000 0.196 113 N C -0.012 175.512 175.510 0.024 0.000 1.114 113 N CA -0.181 52.847 53.050 -0.037 0.000 0.859 113 N CB 0.094 38.421 38.487 -0.266 0.000 0.982 113 N HN 0.042 nan 8.380 nan 0.000 0.493 114 L N 1.139 122.371 121.223 0.014 0.000 2.462 114 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 114 L C 1.137 178.051 176.870 0.073 0.000 1.166 114 L CA 0.490 55.353 54.840 0.039 0.000 0.880 114 L CB 0.910 42.976 42.059 0.012 0.000 1.142 114 L HN -0.109 nan 8.230 nan 0.000 0.473 115 K N 4.732 125.194 120.400 0.102 0.000 2.362 115 K HA 0.298 4.618 4.320 -0.000 0.000 0.203 115 K C -0.605 176.023 176.600 0.046 0.000 1.198 115 K CA 0.265 56.614 56.287 0.102 0.000 0.908 115 K CB 0.039 32.656 32.500 0.195 0.000 1.236 115 K HN 0.493 nan 8.250 nan 0.000 0.487 116 L N 1.905 123.119 121.223 -0.016 0.000 2.385 116 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 116 L C -1.796 175.030 176.870 -0.073 0.000 0.990 116 L CA -0.712 54.083 54.840 -0.075 0.000 0.821 116 L CB 1.776 43.669 42.059 -0.276 0.000 1.279 116 L HN 0.101 nan 8.230 nan 0.000 0.412 117 L N 6.340 127.541 121.223 -0.038 0.000 2.298 117 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 117 L C -0.985 175.857 176.870 -0.046 0.000 1.013 117 L CA -0.333 54.479 54.840 -0.047 0.000 0.824 117 L CB 1.425 43.452 42.059 -0.054 0.000 1.221 117 L HN 0.516 nan 8.230 nan 0.000 0.418 118 L N 3.008 124.198 121.223 -0.054 0.000 2.313 118 L HA 0.492 4.832 4.340 -0.000 0.000 0.283 118 L C -0.043 176.813 176.870 -0.024 0.000 1.013 118 L CA -0.441 54.361 54.840 -0.062 0.000 0.816 118 L CB 1.943 43.944 42.059 -0.096 0.000 1.236 118 L HN 0.472 nan 8.230 nan 0.000 0.419 119 T N 2.499 117.036 114.554 -0.029 0.000 2.727 119 T HA 0.355 4.705 4.350 -0.000 0.000 0.298 119 T C 0.444 175.112 174.700 -0.054 0.000 0.942 119 T CA -0.426 61.672 62.100 -0.002 0.000 0.997 119 T CB 1.122 70.007 68.868 0.028 0.000 0.917 119 T HN 0.640 nan 8.240 nan 0.000 0.487 120 A N 3.711 126.502 122.820 -0.049 0.000 2.666 120 A HA 0.653 4.973 4.320 -0.000 0.000 0.301 120 A C 1.147 178.384 177.584 -0.578 0.000 1.470 120 A CA 0.314 52.271 52.037 -0.133 0.000 1.159 120 A CB -1.064 17.987 19.000 0.085 0.000 1.116 120 A HN 1.269 nan 8.150 nan 0.000 0.548 121 G N 0.625 109.165 108.800 -0.434 0.000 2.270 121 G HA2 0.169 4.129 3.960 -0.000 0.000 0.268 121 G HA3 0.169 4.129 3.960 -0.000 0.000 0.268 121 G C -1.008 173.831 174.900 -0.101 0.000 1.312 121 G CA -0.448 44.439 45.100 -0.355 0.000 1.050 121 G HN 0.825 nan 8.290 nan 0.000 0.474 122 I N 1.083 121.624 120.570 -0.049 0.000 2.582 122 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 122 I C 0.417 176.568 176.117 0.057 0.000 1.066 122 I CA 0.117 61.437 61.300 0.033 0.000 1.053 122 I CB 2.002 40.049 38.000 0.079 0.000 1.241 122 I HN 2.183 nan 8.210 nan 0.000 0.421 123 G N 3.229 112.103 108.800 0.124 0.000 3.439 123 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 123 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 123 G C -0.224 174.796 174.900 0.200 0.000 1.075 123 G CA -0.517 44.702 45.100 0.198 0.000 0.926 123 G HN 0.579 nan 8.290 nan 0.000 0.485 124 S N 0.790 116.575 115.700 0.142 0.000 2.602 124 S HA 0.163 4.633 4.470 -0.000 0.000 0.240 124 S C 1.633 176.109 174.600 -0.206 0.000 0.992 124 S CA 0.547 58.684 58.200 -0.104 0.000 0.971 124 S CB 0.178 63.245 63.200 -0.222 0.000 0.855 124 S HN 0.893 nan 8.310 nan 0.000 0.481 125 D N 1.169 121.625 120.400 0.092 0.000 2.310 125 D HA -0.202 4.437 4.640 -0.000 0.000 0.212 125 D C 1.672 178.045 176.300 0.122 0.000 0.965 125 D CA 0.837 54.917 54.000 0.133 0.000 0.879 125 D CB -0.440 40.504 40.800 0.240 0.000 0.921 125 D HN 0.588 nan 8.370 nan 0.000 0.510 126 H N 0.456 119.572 119.070 0.076 0.000 2.521 126 H HA 0.045 4.601 4.556 -0.000 0.000 0.286 126 H C 0.451 175.831 175.328 0.086 0.000 1.034 126 H CA 0.211 56.315 56.048 0.093 0.000 1.278 126 H CB -0.565 29.118 29.762 -0.130 0.000 1.386 126 H HN 0.249 nan 8.280 nan 0.000 0.567 127 I N 2.340 122.739 120.570 -0.286 0.000 2.440 127 I HA -0.022 4.148 4.170 -0.000 0.000 0.294 127 I C 0.516 176.591 176.117 -0.070 0.000 0.995 127 I CA -0.613 60.582 61.300 -0.176 0.000 1.306 127 I CB 1.352 39.185 38.000 -0.277 0.000 1.407 127 I HN -0.071 nan 8.210 nan 0.000 0.501 128 D N 6.520 126.907 120.400 -0.023 0.000 2.429 128 D HA 0.044 4.684 4.640 -0.000 0.000 0.253 128 D C 1.047 177.326 176.300 -0.034 0.000 1.294 128 D CA 0.354 54.348 54.000 -0.010 0.000 1.063 128 D CB 0.451 41.253 40.800 0.004 0.000 1.096 128 D HN 0.451 nan 8.370 nan 0.000 0.516 129 L N 2.215 123.408 121.223 -0.050 0.000 2.012 129 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 129 L C 2.409 179.253 176.870 -0.043 0.000 1.073 129 L CA 0.855 55.649 54.840 -0.078 0.000 0.748 129 L CB -0.334 41.648 42.059 -0.128 0.000 0.891 129 L HN 0.337 nan 8.230 nan 0.000 0.431 130 Q N -0.196 119.594 119.800 -0.016 0.000 2.226 130 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 130 Q C 2.356 178.351 176.000 -0.008 0.000 0.975 130 Q CA 1.613 57.413 55.803 -0.006 0.000 0.866 130 Q CB -0.258 28.485 28.738 0.008 0.000 0.915 130 Q HN 0.561 nan 8.270 nan 0.000 0.440 131 A N 0.682 123.496 122.820 -0.010 0.000 1.970 131 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 131 A C 2.308 179.885 177.584 -0.012 0.000 1.170 131 A CA 1.316 53.348 52.037 -0.008 0.000 0.645 131 A CB -0.427 18.570 19.000 -0.005 0.000 0.816 131 A HN 0.327 nan 8.150 nan 0.000 0.447 132 A N 0.226 123.032 122.820 -0.022 0.000 1.902 132 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 132 A C 2.497 180.069 177.584 -0.020 0.000 1.181 132 A CA 2.108 54.130 52.037 -0.025 0.000 0.623 132 A CB -1.039 17.936 19.000 -0.042 0.000 0.818 132 A HN 0.999 nan 8.150 nan 0.000 0.443 133 A N -0.004 122.802 122.820 -0.022 0.000 1.865 133 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 133 A C 2.555 180.132 177.584 -0.012 0.000 1.191 133 A CA 2.463 54.489 52.037 -0.018 0.000 0.623 133 A CB -1.223 17.767 19.000 -0.017 0.000 0.826 133 A HN 1.176 nan 8.150 nan 0.000 0.444 134 A N -0.416 122.399 122.820 -0.009 0.000 1.940 134 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 134 A C 2.241 179.822 177.584 -0.004 0.000 1.176 134 A CA 1.983 54.017 52.037 -0.005 0.000 0.631 134 A CB -0.839 18.159 19.000 -0.003 0.000 0.814 134 A HN 1.221 nan 8.150 nan 0.000 0.446 135 A N -1.478 121.339 122.820 -0.004 0.000 2.276 135 A HA 0.421 4.741 4.320 -0.000 0.000 0.212 135 A C 1.668 179.253 177.584 0.001 0.000 1.230 135 A CA 1.048 53.085 52.037 -0.001 0.000 0.844 135 A CB -1.238 17.762 19.000 0.000 0.000 0.860 135 A HN 1.911 nan 8.150 nan 0.000 0.486 136 G N -0.784 108.014 108.800 -0.003 0.000 2.198 136 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 136 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 136 G C 0.105 175.006 174.900 0.002 0.000 1.025 136 G CA 0.564 45.663 45.100 -0.003 0.000 0.769 136 G HN 0.476 nan 8.290 nan 0.000 0.507 137 L N -0.309 120.914 121.223 0.001 0.000 2.439 137 L HA 0.598 4.938 4.340 -0.000 0.000 0.259 137 L C 0.732 177.608 176.870 0.010 0.000 1.129 137 L CA -0.450 54.395 54.840 0.008 0.000 0.803 137 L CB 1.170 43.229 42.059 0.001 0.000 1.161 137 L HN 0.106 nan 8.230 nan 0.000 0.462 138 T N 1.124 115.696 114.554 0.030 0.000 2.779 138 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 138 T C -0.431 174.315 174.700 0.076 0.000 0.987 138 T CA -0.379 61.760 62.100 0.065 0.000 0.966 138 T CB 1.687 70.615 68.868 0.102 0.000 0.933 138 T HN 0.198 nan 8.240 nan 0.000 0.442 139 V N 2.629 122.593 119.914 0.083 0.000 2.448 139 V HA 0.883 5.003 4.120 -0.000 0.000 0.295 139 V C -0.046 176.101 176.094 0.088 0.000 1.025 139 V CA -0.727 61.595 62.300 0.036 0.000 0.859 139 V CB 1.280 33.067 31.823 -0.060 0.000 0.988 139 V HN 1.092 nan 8.190 nan 0.000 0.431 140 A N 4.427 127.274 122.820 0.045 0.000 2.515 140 A HA 0.985 5.305 4.320 -0.000 0.000 0.296 140 A C -0.721 176.818 177.584 -0.075 0.000 1.094 140 A CA -0.619 51.416 52.037 -0.003 0.000 0.718 140 A CB 2.057 21.057 19.000 -0.000 0.000 1.307 140 A HN 0.932 nan 8.150 nan 0.000 0.408 141 E N -0.411 119.736 120.200 -0.087 0.000 2.456 141 E HA 0.595 4.945 4.350 -0.000 0.000 0.276 141 E C -1.548 175.003 176.600 -0.081 0.000 0.981 141 E CA -0.979 55.378 56.400 -0.072 0.000 0.814 141 E CB 1.652 31.340 29.700 -0.021 0.000 1.382 141 E HN 0.308 nan 8.360 nan 0.000 0.459 142 V N 1.896 121.781 119.914 -0.048 0.000 2.162 142 V HA 0.140 4.260 4.120 -0.000 0.000 0.255 142 V C 0.033 176.134 176.094 0.012 0.000 1.304 142 V CA -0.418 61.866 62.300 -0.027 0.000 1.198 142 V CB -0.367 31.471 31.823 0.025 0.000 1.333 142 V HN 0.644 nan 8.190 nan 0.000 0.493 143 T N 3.216 117.771 114.554 0.003 0.000 2.905 143 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 143 T C 1.460 176.179 174.700 0.032 0.000 1.024 143 T CA 1.413 63.531 62.100 0.029 0.000 1.151 143 T CB 0.579 69.463 68.868 0.028 0.000 0.987 143 T HN 1.208 nan 8.240 nan 0.000 0.535 144 G N 2.488 111.315 108.800 0.045 0.000 2.205 144 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.261 144 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.261 144 G C 1.352 176.283 174.900 0.053 0.000 0.980 144 G CA 1.006 46.130 45.100 0.041 0.000 0.632 144 G HN 1.008 nan 8.290 nan 0.000 0.533 145 S N 0.815 116.561 115.700 0.076 0.000 2.399 145 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 145 S C 1.514 176.190 174.600 0.126 0.000 1.022 145 S CA 1.838 60.102 58.200 0.107 0.000 0.983 145 S CB -0.250 63.057 63.200 0.178 0.000 0.803 145 S HN 1.343 nan 8.310 nan 0.000 0.480 146 N N 0.652 119.440 118.700 0.146 0.000 2.240 146 N HA 0.135 4.875 4.740 -0.000 0.000 0.240 146 N C 1.024 176.595 175.510 0.102 0.000 1.277 146 N CA 0.329 53.466 53.050 0.144 0.000 0.873 146 N CB -0.116 38.519 38.487 0.246 0.000 1.222 146 N HN 0.395 nan 8.380 nan 0.000 0.507 147 V N -2.352 117.607 119.914 0.075 0.000 2.407 147 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 147 V C 1.786 177.900 176.094 0.033 0.000 1.055 147 V CA 1.312 63.643 62.300 0.052 0.000 1.049 147 V CB -0.922 30.923 31.823 0.038 0.000 0.662 147 V HN 0.084 nan 8.190 nan 0.000 0.455 148 V N 1.276 121.205 119.914 0.025 0.000 2.358 148 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 148 V C 2.889 178.989 176.094 0.009 0.000 1.047 148 V CA 2.378 64.684 62.300 0.010 0.000 1.035 148 V CB -0.856 30.969 31.823 0.003 0.000 0.658 148 V HN 0.661 nan 8.190 nan 0.000 0.452 149 S N 0.094 115.807 115.700 0.021 0.000 2.370 149 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 149 S C 1.962 176.573 174.600 0.020 0.000 1.033 149 S CA 1.644 59.854 58.200 0.017 0.000 1.011 149 S CB -0.295 62.926 63.200 0.035 0.000 0.852 149 S HN 0.417 nan 8.310 nan 0.000 0.457 150 V N 1.773 121.710 119.914 0.039 0.000 2.488 150 V HA -0.037 4.083 4.120 -0.000 0.000 0.246 150 V C 2.651 178.744 176.094 -0.003 0.000 1.046 150 V CA 1.333 63.654 62.300 0.035 0.000 1.053 150 V CB -1.202 30.659 31.823 0.063 0.000 0.679 150 V HN 0.528 nan 8.190 nan 0.000 0.458 151 A N -0.044 122.772 122.820 -0.007 0.000 1.933 151 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 151 A C 2.153 179.712 177.584 -0.041 0.000 1.175 151 A CA 1.896 53.916 52.037 -0.028 0.000 0.628 151 A CB -0.413 18.573 19.000 -0.023 0.000 0.814 151 A HN 0.633 nan 8.150 nan 0.000 0.444 152 E N -0.564 119.617 120.200 -0.031 0.000 2.051 152 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 152 E C 1.712 178.277 176.600 -0.059 0.000 0.991 152 E CA 1.355 57.731 56.400 -0.041 0.000 0.799 152 E CB -0.230 29.450 29.700 -0.032 0.000 0.748 152 E HN 0.677 nan 8.360 nan 0.000 0.449 153 D N 0.422 120.791 120.400 -0.051 0.000 2.117 153 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 153 D C 1.720 177.967 176.300 -0.088 0.000 0.987 153 D CA 1.017 54.979 54.000 -0.063 0.000 0.829 153 D CB 0.165 40.943 40.800 -0.036 0.000 0.961 153 D HN 0.146 nan 8.370 nan 0.000 0.460 154 E N -0.178 119.970 120.200 -0.087 0.000 2.058 154 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 154 E C 2.197 178.712 176.600 -0.142 0.000 0.997 154 E CA 0.524 56.855 56.400 -0.116 0.000 0.801 154 E CB -0.130 29.509 29.700 -0.102 0.000 0.746 154 E HN 0.308 nan 8.360 nan 0.000 0.450 155 L N 0.764 121.903 121.223 -0.141 0.000 2.046 155 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 155 L C 2.536 179.294 176.870 -0.188 0.000 1.077 155 L CA 1.063 55.788 54.840 -0.191 0.000 0.747 155 L CB -0.125 41.820 42.059 -0.190 0.000 0.896 155 L HN 0.261 nan 8.230 nan 0.000 0.432 156 M N -0.563 118.949 119.600 -0.146 0.000 2.082 156 M HA -0.312 4.168 4.480 -0.000 0.000 0.258 156 M C 2.380 178.585 176.300 -0.157 0.000 1.069 156 M CA 1.972 57.185 55.300 -0.146 0.000 1.102 156 M CB -0.175 32.345 32.600 -0.134 0.000 1.336 156 M HN 0.194 nan 8.290 nan 0.000 0.404 157 R N -0.007 120.401 120.500 -0.154 0.000 2.092 157 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 157 R C 2.079 178.286 176.300 -0.154 0.000 1.119 157 R CA 1.511 57.519 56.100 -0.154 0.000 0.970 157 R CB -0.444 29.753 30.300 -0.171 0.000 0.864 157 R HN 0.459 nan 8.270 nan 0.000 0.440 158 I N 0.880 121.349 120.570 -0.168 0.000 2.163 158 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 158 I C 2.188 178.224 176.117 -0.136 0.000 1.085 158 I CA 1.489 62.691 61.300 -0.165 0.000 1.347 158 I CB -0.286 37.597 38.000 -0.194 0.000 1.044 158 I HN 0.151 nan 8.210 nan 0.000 0.408 159 L N 0.181 121.319 121.223 -0.142 0.000 2.027 159 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 159 L C 2.545 179.384 176.870 -0.051 0.000 1.074 159 L CA 1.423 56.207 54.840 -0.093 0.000 0.745 159 L CB -0.426 41.578 42.059 -0.091 0.000 0.898 159 L HN 0.199 nan 8.230 nan 0.000 0.433 160 I N -0.281 120.247 120.570 -0.070 0.000 2.151 160 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 160 I C 2.432 178.564 176.117 0.025 0.000 1.080 160 I CA 1.569 62.865 61.300 -0.007 0.000 1.339 160 I CB -0.221 37.752 38.000 -0.046 0.000 1.039 160 I HN 0.243 nan 8.210 nan 0.000 0.409 161 L N -0.925 120.279 121.223 -0.031 0.000 2.023 161 L HA -0.221 4.119 4.340 -0.000 0.000 0.205 161 L C 2.595 179.451 176.870 -0.023 0.000 1.073 161 L CA 1.063 55.880 54.840 -0.037 0.000 0.745 161 L CB -0.441 41.568 42.059 -0.084 0.000 0.900 161 L HN 0.278 nan 8.230 nan 0.000 0.435 162 M N 0.173 119.756 119.600 -0.028 0.000 2.117 162 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 162 M C 2.029 178.350 176.300 0.034 0.000 1.065 162 M CA 1.866 57.166 55.300 -0.000 0.000 1.114 162 M CB -0.269 32.324 32.600 -0.011 0.000 1.361 162 M HN 0.011 nan 8.290 nan 0.000 0.408 163 R N -0.631 119.886 120.500 0.029 0.000 2.334 163 R HA 0.232 4.571 4.340 -0.000 0.000 0.216 163 R C -0.179 176.141 176.300 0.034 0.000 0.905 163 R CA 0.344 56.465 56.100 0.035 0.000 1.064 163 R CB -0.500 29.828 30.300 0.048 0.000 1.046 163 R HN 0.460 nan 8.270 nan 0.000 0.508 164 N N 0.231 118.950 118.700 0.032 0.000 2.740 164 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 164 N C 0.262 175.804 175.510 0.054 0.000 1.062 164 N CA 0.349 53.410 53.050 0.018 0.000 0.704 164 N CB -1.333 37.126 38.487 -0.047 0.000 0.968 164 N HN 0.323 nan 8.380 nan 0.000 0.547 165 F N 0.096 120.030 119.950 -0.026 0.000 2.171 165 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 165 F C 1.831 177.647 175.800 0.026 0.000 1.090 165 F CA 1.419 59.414 58.000 -0.007 0.000 1.293 165 F CB -0.027 38.961 39.000 -0.019 0.000 1.013 165 F HN 0.065 nan 8.300 nan 0.000 0.486 166 V N 2.373 122.285 119.914 -0.003 0.000 2.295 166 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 166 V C -0.360 175.672 176.094 -0.104 0.000 1.049 166 V CA 2.379 64.641 62.300 -0.064 0.000 1.024 166 V CB -1.947 29.921 31.823 0.075 0.000 0.648 166 V HN 0.285 nan 8.190 nan 0.000 0.447 167 P HA -0.077 nan 4.420 nan 0.000 0.223 167 P C 1.641 178.864 177.300 -0.128 0.000 1.151 167 P CA 1.807 64.867 63.100 -0.067 0.000 0.787 167 P CB -0.205 31.475 31.700 -0.034 0.000 0.788 168 G N -0.872 107.808 108.800 -0.200 0.000 2.403 168 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 168 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 168 G C 1.587 176.327 174.900 -0.267 0.000 1.154 168 G CA 0.280 45.236 45.100 -0.240 0.000 0.784 168 G HN 0.203 nan 8.290 nan 0.000 0.538 169 Y N 2.041 122.019 120.300 -0.538 0.000 2.200 169 Y HA -0.086 4.463 4.550 -0.000 0.000 0.290 169 Y C 2.598 178.370 175.900 -0.213 0.000 1.137 169 Y CA 1.768 59.600 58.100 -0.446 0.000 1.163 169 Y CB -0.141 37.934 38.460 -0.641 0.000 0.988 169 Y HN 0.108 nan 8.280 nan 0.000 0.518 170 N N 0.426 119.037 118.700 -0.147 0.000 2.166 170 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 170 N C 1.751 177.163 175.510 -0.163 0.000 1.019 170 N CA 1.700 54.665 53.050 -0.141 0.000 0.856 170 N CB -0.441 38.035 38.487 -0.019 0.000 0.993 170 N HN 0.591 nan 8.380 nan 0.000 0.426 171 Q N 0.323 120.036 119.800 -0.146 0.000 2.084 171 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 171 Q C 2.116 178.045 176.000 -0.118 0.000 0.978 171 Q CA 1.039 56.773 55.803 -0.115 0.000 0.844 171 Q CB -0.083 28.580 28.738 -0.126 0.000 0.898 171 Q HN 0.146 nan 8.270 nan 0.000 0.426 172 V N 0.890 120.698 119.914 -0.176 0.000 2.287 172 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 172 V C 2.408 178.399 176.094 -0.171 0.000 1.053 172 V CA 2.020 64.233 62.300 -0.145 0.000 1.027 172 V CB -0.744 30.978 31.823 -0.168 0.000 0.646 172 V HN 0.425 nan 8.190 nan 0.000 0.447 173 V N -1.930 117.802 119.914 -0.303 0.000 2.667 173 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 173 V C 2.025 178.047 176.094 -0.119 0.000 1.065 173 V CA 1.591 63.746 62.300 -0.241 0.000 1.083 173 V CB -0.825 30.786 31.823 -0.352 0.000 0.692 173 V HN 0.489 nan 8.190 nan 0.000 0.468 174 K N 1.022 121.362 120.400 -0.101 0.000 2.525 174 K HA 0.278 4.598 4.320 -0.000 0.000 0.192 174 K C 1.495 178.082 176.600 -0.021 0.000 1.029 174 K CA 0.671 56.930 56.287 -0.047 0.000 1.029 174 K CB -0.028 32.450 32.500 -0.036 0.000 0.814 174 K HN 0.811 nan 8.250 nan 0.000 0.503 175 G N 2.093 110.882 108.800 -0.017 0.000 2.136 175 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 175 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 175 G C -0.312 174.618 174.900 0.050 0.000 0.989 175 G CA 0.072 45.181 45.100 0.015 0.000 0.682 175 G HN 0.390 nan 8.290 nan 0.000 0.522 176 E N -1.133 119.097 120.200 0.049 0.000 2.314 176 E HA 0.564 4.914 4.350 -0.000 0.000 0.262 176 E C -0.393 176.318 176.600 0.186 0.000 1.093 176 E CA -0.815 55.634 56.400 0.082 0.000 0.908 176 E CB 1.172 30.887 29.700 0.026 0.000 1.091 176 E HN 0.291 nan 8.360 nan 0.000 0.425 177 W N 2.869 124.154 121.300 -0.024 0.000 2.835 177 W HA 0.262 4.922 4.660 -0.000 0.000 0.326 177 W C -1.723 174.789 176.519 -0.012 0.000 1.024 177 W CA -0.360 56.974 57.345 -0.019 0.000 1.267 177 W CB 0.818 30.269 29.460 -0.016 0.000 1.267 177 W HN 0.615 nan 8.180 nan 0.000 0.412 178 N N 5.158 123.719 118.700 -0.232 0.000 2.751 178 N HA 0.093 4.833 4.740 -0.000 0.000 0.238 178 N C 0.302 175.669 175.510 -0.239 0.000 1.351 178 N CA -0.180 52.793 53.050 -0.129 0.000 0.751 178 N CB 1.167 39.633 38.487 -0.036 0.000 1.342 178 N HN 0.075 nan 8.380 nan 0.000 0.540 179 V N 1.917 121.644 119.914 -0.313 0.000 2.324 179 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 179 V C 2.593 178.624 176.094 -0.104 0.000 1.060 179 V CA 2.569 64.714 62.300 -0.258 0.000 1.042 179 V CB -0.695 31.023 31.823 -0.174 0.000 0.650 179 V HN 0.734 nan 8.190 nan 0.000 0.450 180 A N 0.531 123.327 122.820 -0.040 0.000 1.948 180 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 180 A C 2.407 180.050 177.584 0.098 0.000 1.177 180 A CA 2.031 54.081 52.037 0.020 0.000 0.636 180 A CB -1.223 17.781 19.000 0.007 0.000 0.815 180 A HN 0.577 nan 8.150 nan 0.000 0.449 181 G N -0.629 108.204 108.800 0.054 0.000 2.448 181 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.219 181 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.219 181 G C 1.376 176.395 174.900 0.198 0.000 1.127 181 G CA 1.248 46.428 45.100 0.134 0.000 0.766 181 G HN 0.508 nan 8.290 nan 0.000 0.552 182 I N 0.597 121.192 120.570 0.042 0.000 2.729 182 I HA 0.183 4.353 4.170 -0.000 0.000 0.256 182 I C 3.009 179.068 176.117 -0.096 0.000 1.115 182 I CA 0.809 62.079 61.300 -0.050 0.000 1.446 182 I CB -0.092 37.846 38.000 -0.104 0.000 1.176 182 I HN 0.106 nan 8.210 nan 0.000 0.446 183 A N 0.760 123.549 122.820 -0.052 0.000 2.076 183 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 183 A C 2.212 179.741 177.584 -0.091 0.000 1.160 183 A CA 1.710 53.698 52.037 -0.082 0.000 0.653 183 A CB -1.135 17.835 19.000 -0.050 0.000 0.801 183 A HN 0.702 nan 8.150 nan 0.000 0.455 184 Y N 0.180 120.422 120.300 -0.096 0.000 2.516 184 Y HA 0.065 4.615 4.550 -0.000 0.000 0.291 184 Y C 1.767 177.616 175.900 -0.084 0.000 1.131 184 Y CA 0.964 59.015 58.100 -0.083 0.000 1.281 184 Y CB -0.112 38.321 38.460 -0.044 0.000 1.013 184 Y HN 0.388 nan 8.280 nan 0.000 0.554 185 R N 0.247 120.267 120.500 -0.800 0.000 2.531 185 R HA 0.596 4.936 4.340 -0.000 0.000 0.316 185 R C 0.191 176.307 176.300 -0.308 0.000 0.955 185 R CA 0.194 55.910 56.100 -0.640 0.000 1.120 185 R CB 0.094 29.804 30.300 -0.983 0.000 1.361 185 R HN 0.128 nan 8.270 nan 0.000 0.534 186 A N 1.169 123.783 122.820 -0.344 0.000 2.327 186 A HA 0.615 4.935 4.320 -0.000 0.000 0.283 186 A C -1.333 176.046 177.584 -0.341 0.000 1.127 186 A CA -0.242 51.670 52.037 -0.208 0.000 0.810 186 A CB 0.269 19.179 19.000 -0.150 0.000 1.066 186 A HN 0.274 nan 8.150 nan 0.000 0.492 187 Y N 0.052 120.316 120.300 -0.061 0.000 2.576 187 Y HA 0.350 4.900 4.550 -0.000 0.000 0.346 187 Y C -0.224 175.664 175.900 -0.019 0.000 1.018 187 Y CA -0.781 57.295 58.100 -0.039 0.000 1.050 187 Y CB 1.732 40.165 38.460 -0.044 0.000 1.280 187 Y HN 0.642 nan 8.280 nan 0.000 0.474 188 D N 1.139 121.633 120.400 0.157 0.000 2.362 188 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 188 D C 0.749 177.116 176.300 0.112 0.000 1.132 188 D CA -0.106 53.962 54.000 0.113 0.000 0.907 188 D CB 1.348 42.204 40.800 0.093 0.000 1.195 188 D HN 0.441 nan 8.370 nan 0.000 0.429 189 L N 1.274 122.556 121.223 0.097 0.000 2.156 189 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 189 L C 0.840 177.760 176.870 0.084 0.000 1.095 189 L CA 1.163 56.042 54.840 0.065 0.000 0.770 189 L CB -0.450 41.629 42.059 0.033 0.000 0.914 189 L HN 0.483 nan 8.230 nan 0.000 0.439 190 E N -0.483 119.791 120.200 0.123 0.000 2.765 190 E HA 0.113 4.463 4.350 -0.000 0.000 0.256 190 E C 1.125 177.764 176.600 0.066 0.000 0.935 190 E CA 0.819 57.281 56.400 0.103 0.000 0.954 190 E CB -0.167 29.584 29.700 0.085 0.000 0.908 190 E HN 0.540 nan 8.360 nan 0.000 0.500 191 G N 3.882 112.713 108.800 0.052 0.000 2.225 191 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 191 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 191 G C 0.030 174.935 174.900 0.009 0.000 0.988 191 G CA 0.313 45.431 45.100 0.030 0.000 0.625 191 G HN 0.484 nan 8.290 nan 0.000 0.527 192 K N 0.981 121.382 120.400 0.002 0.000 2.107 192 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 192 K C 0.156 176.741 176.600 -0.025 0.000 1.012 192 K CA -0.073 56.197 56.287 -0.030 0.000 0.920 192 K CB 0.496 32.967 32.500 -0.049 0.000 1.033 192 K HN 0.116 nan 8.250 nan 0.000 0.478 193 T N 2.280 116.811 114.554 -0.039 0.000 2.728 193 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 193 T C 0.382 175.060 174.700 -0.036 0.000 0.940 193 T CA -0.416 61.666 62.100 -0.029 0.000 1.013 193 T CB 0.019 68.869 68.868 -0.030 0.000 0.912 193 T HN 0.267 nan 8.240 nan 0.000 0.484 194 I N 2.581 123.137 120.570 -0.023 0.000 2.406 194 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 194 I C 0.646 176.762 176.117 -0.002 0.000 0.999 194 I CA -0.848 60.434 61.300 -0.031 0.000 1.124 194 I CB 1.914 39.886 38.000 -0.047 0.000 1.289 194 I HN 0.663 nan 8.210 nan 0.000 0.441 195 G N 2.700 111.499 108.800 -0.002 0.000 2.544 195 G HA2 0.464 4.423 3.960 -0.000 0.000 0.313 195 G HA3 0.464 4.423 3.960 -0.000 0.000 0.313 195 G C -0.820 174.106 174.900 0.043 0.000 1.316 195 G CA -0.363 44.759 45.100 0.037 0.000 0.944 195 G HN 0.439 nan 8.290 nan 0.000 0.489 196 T N 1.181 115.787 114.554 0.085 0.000 2.767 196 T HA 0.364 4.714 4.350 -0.000 0.000 0.288 196 T C 0.108 174.893 174.700 0.142 0.000 0.963 196 T CA -0.341 61.806 62.100 0.079 0.000 1.019 196 T CB 0.707 69.608 68.868 0.055 0.000 0.923 196 T HN 0.278 nan 8.240 nan 0.000 0.468 197 V N 5.469 125.458 119.914 0.124 0.000 2.338 197 V HA 0.644 4.764 4.120 -0.000 0.000 0.255 197 V C 0.920 177.109 176.094 0.158 0.000 1.082 197 V CA 0.240 62.660 62.300 0.200 0.000 0.951 197 V CB -0.404 31.562 31.823 0.239 0.000 1.102 197 V HN 1.281 nan 8.190 nan 0.000 0.489 198 G N 3.878 112.773 108.800 0.158 0.000 3.226 198 G HA2 0.399 4.359 3.960 -0.000 0.000 0.685 198 G HA3 0.399 4.359 3.960 -0.000 0.000 0.685 198 G C -0.459 174.495 174.900 0.091 0.000 1.207 198 G CA -0.326 44.831 45.100 0.096 0.000 0.877 198 G HN 1.468 nan 8.290 nan 0.000 0.585 199 A N 1.540 124.406 122.820 0.076 0.000 3.355 199 A HA 0.848 5.168 4.320 -0.000 0.000 0.290 199 A C 0.996 178.562 177.584 -0.029 0.000 0.973 199 A CA 0.968 53.006 52.037 0.001 0.000 0.933 199 A CB 0.081 19.038 19.000 -0.073 0.000 1.138 199 A HN 2.150 nan 8.150 nan 0.000 0.490 200 G N -0.048 108.742 108.800 -0.016 0.000 2.714 200 G HA2 0.344 4.304 3.960 -0.000 0.000 0.197 200 G HA3 0.344 4.304 3.960 -0.000 0.000 0.197 200 G C 0.897 175.782 174.900 -0.024 0.000 1.449 200 G CA -0.396 44.694 45.100 -0.017 0.000 1.065 200 G HN 0.485 nan 8.290 nan 0.000 0.575 201 R N -0.978 119.516 120.500 -0.009 0.000 2.094 201 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 201 R C 2.581 178.875 176.300 -0.011 0.000 1.137 201 R CA 1.724 57.820 56.100 -0.007 0.000 0.943 201 R CB -0.513 29.793 30.300 0.010 0.000 0.850 201 R HN 0.471 nan 8.270 nan 0.000 0.433 202 I N -0.260 120.308 120.570 -0.003 0.000 2.202 202 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 202 I C 2.606 178.709 176.117 -0.023 0.000 1.091 202 I CA 1.464 62.760 61.300 -0.006 0.000 1.368 202 I CB -0.814 37.189 38.000 0.005 0.000 1.058 202 I HN 0.350 nan 8.210 nan 0.000 0.410 203 G N 1.135 109.919 108.800 -0.026 0.000 2.446 203 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 203 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 203 G C 1.743 176.603 174.900 -0.066 0.000 1.168 203 G CA 0.802 45.879 45.100 -0.038 0.000 0.771 203 G HN 0.329 nan 8.290 nan 0.000 0.551 204 K N -0.166 120.188 120.400 -0.078 0.000 2.026 204 K HA 0.070 4.390 4.320 -0.000 0.000 0.208 204 K C 2.535 179.097 176.600 -0.064 0.000 1.048 204 K CA 0.864 57.094 56.287 -0.096 0.000 0.929 204 K CB -0.316 32.130 32.500 -0.090 0.000 0.713 204 K HN 0.259 nan 8.250 nan 0.000 0.439 205 L N 0.765 121.962 121.223 -0.043 0.000 2.083 205 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 205 L C 2.391 179.243 176.870 -0.030 0.000 1.083 205 L CA 0.446 55.268 54.840 -0.029 0.000 0.752 205 L CB -0.402 41.647 42.059 -0.018 0.000 0.899 205 L HN 0.176 nan 8.230 nan 0.000 0.433 206 L N 0.010 121.209 121.223 -0.039 0.000 1.994 206 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 206 L C 2.344 179.186 176.870 -0.046 0.000 1.071 206 L CA 1.786 56.597 54.840 -0.049 0.000 0.745 206 L CB -0.493 41.531 42.059 -0.057 0.000 0.892 206 L HN 0.082 nan 8.230 nan 0.000 0.431 207 L N -0.850 120.345 121.223 -0.047 0.000 2.079 207 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 207 L C 2.639 179.500 176.870 -0.016 0.000 1.081 207 L CA 1.512 56.330 54.840 -0.037 0.000 0.752 207 L CB -0.676 41.345 42.059 -0.063 0.000 0.896 207 L HN 0.441 nan 8.230 nan 0.000 0.433 208 Q N -0.398 119.391 119.800 -0.019 0.000 2.119 208 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 208 Q C 2.334 178.351 176.000 0.029 0.000 0.972 208 Q CA 1.232 57.035 55.803 0.000 0.000 0.847 208 Q CB -0.013 28.719 28.738 -0.009 0.000 0.903 208 Q HN 0.433 nan 8.270 nan 0.000 0.433 209 R N -0.048 120.469 120.500 0.028 0.000 2.153 209 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 209 R C 1.981 178.362 176.300 0.135 0.000 1.072 209 R CA 0.554 56.697 56.100 0.072 0.000 0.990 209 R CB 0.064 30.385 30.300 0.034 0.000 0.889 209 R HN 0.191 nan 8.270 nan 0.000 0.452 210 L N 0.473 121.726 121.223 0.050 0.000 2.217 210 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 210 L C 2.249 179.234 176.870 0.191 0.000 1.107 210 L CA 0.740 55.611 54.840 0.052 0.000 0.783 210 L CB -0.227 41.802 42.059 -0.050 0.000 0.919 210 L HN 0.026 nan 8.230 nan 0.000 0.442 211 K N 1.459 121.936 120.400 0.128 0.000 2.032 211 K HA -0.188 4.131 4.320 -0.000 0.000 0.218 211 K C -0.665 176.008 176.600 0.121 0.000 1.054 211 K CA 1.991 58.338 56.287 0.101 0.000 0.941 211 K CB -1.472 31.062 32.500 0.058 0.000 0.720 211 K HN 0.148 nan 8.250 nan 0.000 0.449 212 P HA -0.050 nan 4.420 nan 0.000 0.234 212 P C 0.533 177.809 177.300 -0.039 0.000 1.167 212 P CA 0.815 63.918 63.100 0.004 0.000 0.763 212 P CB -0.083 31.563 31.700 -0.090 0.000 0.835 213 F N 0.447 120.392 119.950 -0.009 0.000 2.699 213 F HA 0.219 4.746 4.527 -0.000 0.000 0.298 213 F C 1.723 177.521 175.800 -0.004 0.000 1.154 213 F CA 0.992 58.988 58.000 -0.008 0.000 1.457 213 F CB -1.030 37.963 39.000 -0.012 0.000 1.106 213 F HN 0.011 nan 8.300 nan 0.000 0.585 214 G N 0.636 109.517 108.800 0.135 0.000 2.333 214 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.296 214 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.296 214 G C -0.143 174.806 174.900 0.081 0.000 1.059 214 G CA -0.065 45.083 45.100 0.080 0.000 1.050 214 G HN 0.362 nan 8.290 nan 0.000 0.508 215 C N -0.495 118.856 119.300 0.085 0.000 2.354 215 C HA 0.703 5.163 4.460 -0.000 0.000 0.381 215 C C 0.791 175.804 174.990 0.039 0.000 1.240 215 C CA -0.856 58.196 59.018 0.055 0.000 2.089 215 C CB 1.604 29.370 27.740 0.042 0.000 2.234 215 C HN 0.738 nan 8.230 nan 0.000 0.544 216 N N 1.245 119.959 118.700 0.024 0.000 2.558 216 N HA 0.390 5.130 4.740 -0.000 0.000 0.233 216 N C -1.157 174.370 175.510 0.028 0.000 1.038 216 N CA 0.012 53.076 53.050 0.024 0.000 0.934 216 N CB -0.150 38.344 38.487 0.013 0.000 1.175 216 N HN 0.520 nan 8.380 nan 0.000 0.512 217 L N 3.866 125.117 121.223 0.046 0.000 2.276 217 L HA 0.436 4.776 4.340 -0.000 0.000 0.286 217 L C -0.134 176.795 176.870 0.099 0.000 1.061 217 L CA -0.555 54.322 54.840 0.063 0.000 0.807 217 L CB 0.757 42.855 42.059 0.065 0.000 1.177 217 L HN 0.294 nan 8.230 nan 0.000 0.429 218 L N 4.166 125.450 121.223 0.102 0.000 2.354 218 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 218 L C -0.948 176.055 176.870 0.222 0.000 1.005 218 L CA -0.972 53.940 54.840 0.120 0.000 0.819 218 L CB 1.956 44.039 42.059 0.040 0.000 1.311 218 L HN 0.468 nan 8.230 nan 0.000 0.423 219 Y N -0.345 120.000 120.300 0.075 0.000 2.524 219 Y HA 0.660 5.210 4.550 -0.000 0.000 0.347 219 Y C -1.073 174.906 175.900 0.131 0.000 1.005 219 Y CA -1.264 56.898 58.100 0.104 0.000 1.025 219 Y CB 1.206 39.734 38.460 0.114 0.000 1.275 219 Y HN 0.558 nan 8.280 nan 0.000 0.460 220 H N 2.168 121.277 119.070 0.066 0.000 2.495 220 H HA 0.665 5.221 4.556 -0.000 0.000 0.348 220 H C -1.728 173.721 175.328 0.201 0.000 1.113 220 H CA -0.463 55.565 56.048 -0.035 0.000 1.195 220 H CB 1.661 31.390 29.762 -0.055 0.000 1.521 220 H HN 0.896 nan 8.280 nan 0.000 0.509 221 D N 2.640 122.786 120.400 -0.425 0.000 2.623 221 D HA 0.147 4.787 4.640 -0.000 0.000 0.241 221 D C 0.458 176.630 176.300 -0.213 0.000 1.241 221 D CA -0.558 53.296 54.000 -0.243 0.000 0.788 221 D CB 1.766 42.653 40.800 0.146 0.000 1.413 221 D HN 0.733 nan 8.370 nan 0.000 0.429 222 R N 0.497 120.927 120.500 -0.117 0.000 2.159 222 R HA 0.037 4.377 4.340 -0.000 0.000 0.237 222 R C 0.362 176.697 176.300 0.057 0.000 1.131 222 R CA 0.849 56.957 56.100 0.013 0.000 0.982 222 R CB 0.035 30.347 30.300 0.020 0.000 0.868 222 R HN 0.253 nan 8.270 nan 0.000 0.453 223 L N 1.097 122.344 121.223 0.039 0.000 2.325 223 L HA 0.284 4.624 4.340 -0.000 0.000 0.281 223 L C -0.174 176.659 176.870 -0.061 0.000 1.004 223 L CA -0.623 54.209 54.840 -0.012 0.000 0.823 223 L CB 1.859 43.912 42.059 -0.009 0.000 1.236 223 L HN 0.005 nan 8.230 nan 0.000 0.415 224 Q N 2.905 122.526 119.800 -0.298 0.000 2.327 224 Q HA 0.363 4.703 4.340 -0.000 0.000 0.254 224 Q C -0.390 175.511 176.000 -0.164 0.000 0.952 224 Q CA -0.369 55.134 55.803 -0.500 0.000 0.884 224 Q CB 1.165 29.379 28.738 -0.873 0.000 1.224 224 Q HN 0.537 nan 8.270 nan 0.000 0.422 225 M N 1.881 121.455 119.600 -0.044 0.000 2.198 225 M HA 0.223 4.703 4.480 -0.000 0.000 0.315 225 M C 0.248 176.506 176.300 -0.070 0.000 1.134 225 M CA -0.316 54.931 55.300 -0.087 0.000 1.171 225 M CB 0.554 33.046 32.600 -0.180 0.000 1.413 225 M HN 0.747 nan 8.290 nan 0.000 0.467 226 A N 2.288 125.071 122.820 -0.062 0.000 2.531 226 A HA 0.154 4.474 4.320 -0.000 0.000 0.236 226 A C -1.774 175.793 177.584 -0.028 0.000 1.062 226 A CA -1.054 50.956 52.037 -0.044 0.000 0.760 226 A CB -0.654 18.324 19.000 -0.036 0.000 0.995 226 A HN 0.600 nan 8.150 nan 0.000 0.501 227 P HA -0.173 nan 4.420 nan 0.000 0.216 227 P C 0.897 178.198 177.300 0.002 0.000 1.153 227 P CA 1.696 64.795 63.100 -0.001 0.000 0.858 227 P CB 0.143 31.842 31.700 -0.002 0.000 0.789 228 E N -0.761 119.435 120.200 -0.006 0.000 2.085 228 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 228 E C 1.878 178.472 176.600 -0.009 0.000 0.994 228 E CA 0.887 57.284 56.400 -0.006 0.000 0.801 228 E CB -1.253 28.442 29.700 -0.009 0.000 0.743 228 E HN 0.149 nan 8.360 nan 0.000 0.453 229 L N 1.027 122.237 121.223 -0.021 0.000 2.109 229 L HA -0.069 4.270 4.340 -0.000 0.000 0.207 229 L C 1.803 178.654 176.870 -0.032 0.000 1.086 229 L CA 1.666 56.484 54.840 -0.036 0.000 0.760 229 L CB -0.229 41.793 42.059 -0.061 0.000 0.910 229 L HN 0.061 nan 8.230 nan 0.000 0.437 230 E N -0.495 119.698 120.200 -0.012 0.000 2.058 230 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 230 E C 2.070 178.695 176.600 0.042 0.000 0.997 230 E CA 1.470 57.893 56.400 0.038 0.000 0.801 230 E CB -0.077 29.682 29.700 0.098 0.000 0.746 230 E HN 0.210 nan 8.360 nan 0.000 0.450 231 K N 1.411 121.828 120.400 0.029 0.000 2.026 231 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 231 K C 1.744 178.355 176.600 0.018 0.000 1.048 231 K CA 1.639 57.941 56.287 0.026 0.000 0.929 231 K CB -0.121 32.390 32.500 0.019 0.000 0.713 231 K HN 0.096 nan 8.250 nan 0.000 0.439 232 E N -0.842 119.363 120.200 0.008 0.000 2.110 232 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 232 E C 1.658 178.264 176.600 0.009 0.000 0.988 232 E CA 1.750 58.153 56.400 0.005 0.000 0.804 232 E CB -0.149 29.549 29.700 -0.003 0.000 0.745 232 E HN 0.623 nan 8.360 nan 0.000 0.458 233 T N -3.417 111.141 114.554 0.007 0.000 3.067 233 T HA 0.195 4.545 4.350 -0.000 0.000 0.257 233 T C 1.666 176.385 174.700 0.031 0.000 1.105 233 T CA 0.437 62.544 62.100 0.011 0.000 1.104 233 T CB 0.423 69.283 68.868 -0.013 0.000 0.925 233 T HN 0.283 nan 8.240 nan 0.000 0.498 234 G N 1.532 110.356 108.800 0.040 0.000 2.155 234 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.257 234 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.257 234 G C 0.256 175.205 174.900 0.082 0.000 0.983 234 G CA 0.024 45.157 45.100 0.055 0.000 0.676 234 G HN 1.216 nan 8.290 nan 0.000 0.528 235 A N -0.138 122.742 122.820 0.100 0.000 2.363 235 A HA 0.662 4.982 4.320 -0.000 0.000 0.270 235 A C 0.471 178.233 177.584 0.297 0.000 1.121 235 A CA 0.565 52.712 52.037 0.183 0.000 0.800 235 A CB 0.628 19.720 19.000 0.153 0.000 1.052 235 A HN 0.718 nan 8.150 nan 0.000 0.493 236 K N 2.717 123.287 120.400 0.282 0.000 2.274 236 K HA 0.427 4.747 4.320 -0.000 0.000 0.262 236 K C -1.246 175.392 176.600 0.064 0.000 0.961 236 K CA -0.552 55.853 56.287 0.197 0.000 0.833 236 K CB 0.757 33.312 32.500 0.093 0.000 1.102 236 K HN 0.523 nan 8.250 nan 0.000 0.436 237 F N 4.951 124.755 119.950 -0.244 0.000 2.504 237 F HA 0.205 4.732 4.527 -0.000 0.000 0.369 237 F C -0.837 174.746 175.800 -0.361 0.000 1.082 237 F CA -0.098 57.471 58.000 -0.717 0.000 1.216 237 F CB 0.720 39.459 39.000 -0.436 0.000 1.108 237 F HN 0.156 nan 8.300 nan 0.000 0.554 238 V N 7.764 127.149 119.914 -0.881 0.000 2.304 238 V HA 0.134 4.254 4.120 -0.000 0.000 0.278 238 V C 0.808 176.358 176.094 -0.906 0.000 1.018 238 V CA -0.563 61.323 62.300 -0.689 0.000 0.814 238 V CB 0.966 32.599 31.823 -0.318 0.000 1.021 238 V HN 0.924 nan 8.190 nan 0.000 0.440 239 E N 3.055 122.661 120.200 -0.991 0.000 2.077 239 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 239 E C 0.752 177.251 176.600 -0.168 0.000 0.989 239 E CA 1.174 57.183 56.400 -0.652 0.000 0.800 239 E CB 0.291 29.831 29.700 -0.266 0.000 0.746 239 E HN 0.806 nan 8.360 nan 0.000 0.452 240 D N 0.106 120.387 120.400 -0.198 0.000 2.396 240 D HA -0.016 4.624 4.640 -0.000 0.000 0.225 240 D C 0.791 176.903 176.300 -0.312 0.000 1.121 240 D CA -0.313 53.579 54.000 -0.180 0.000 0.853 240 D CB 1.227 41.949 40.800 -0.130 0.000 1.043 240 D HN 0.095 nan 8.370 nan 0.000 0.500 241 L N 4.909 125.784 121.223 -0.580 0.000 2.051 241 L HA -0.205 4.135 4.340 -0.000 0.000 0.214 241 L C 1.368 178.044 176.870 -0.323 0.000 1.076 241 L CA 1.810 56.231 54.840 -0.700 0.000 0.758 241 L CB -0.735 40.835 42.059 -0.816 0.000 0.890 241 L HN 0.438 nan 8.230 nan 0.000 0.433 242 N N -0.296 118.259 118.700 -0.241 0.000 2.289 242 N HA -0.213 4.527 4.740 -0.000 0.000 0.184 242 N C 1.784 177.221 175.510 -0.122 0.000 1.016 242 N CA 1.313 54.269 53.050 -0.157 0.000 0.872 242 N CB -0.172 38.239 38.487 -0.128 0.000 0.973 242 N HN 0.621 nan 8.380 nan 0.000 0.433 243 E N 0.223 120.342 120.200 -0.133 0.000 2.152 243 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 243 E C 1.908 178.448 176.600 -0.100 0.000 0.983 243 E CA 0.464 56.800 56.400 -0.107 0.000 0.818 243 E CB 0.051 29.684 29.700 -0.113 0.000 0.758 243 E HN 0.266 nan 8.360 nan 0.000 0.467 244 M N 0.432 119.958 119.600 -0.123 0.000 2.123 244 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 244 M C 2.125 178.395 176.300 -0.051 0.000 1.069 244 M CA 1.098 56.345 55.300 -0.089 0.000 1.133 244 M CB -0.002 32.542 32.600 -0.095 0.000 1.356 244 M HN 0.172 nan 8.290 nan 0.000 0.415 245 L N 0.596 121.791 121.223 -0.047 0.000 2.010 245 L HA -0.221 4.119 4.340 -0.000 0.000 0.219 245 L C -0.561 176.309 176.870 -0.001 0.000 1.077 245 L CA 1.728 56.566 54.840 -0.003 0.000 0.773 245 L CB -2.571 39.493 42.059 0.008 0.000 0.892 245 L HN 0.290 nan 8.230 nan 0.000 0.436 246 P HA -0.141 nan 4.420 nan 0.000 0.226 246 P C 0.909 178.197 177.300 -0.021 0.000 1.153 246 P CA 1.253 64.348 63.100 -0.008 0.000 0.777 246 P CB -0.067 31.626 31.700 -0.012 0.000 0.794 247 K N -0.909 119.474 120.400 -0.027 0.000 2.365 247 K HA 0.063 4.383 4.320 -0.000 0.000 0.197 247 K C 0.621 177.199 176.600 -0.036 0.000 1.042 247 K CA 0.256 56.525 56.287 -0.032 0.000 0.987 247 K CB -0.324 32.157 32.500 -0.032 0.000 0.779 247 K HN 0.193 nan 8.250 nan 0.000 0.484 248 C N 2.798 122.078 119.300 -0.033 0.000 2.325 248 C HA 0.187 4.647 4.460 -0.000 0.000 0.347 248 C C 1.580 176.533 174.990 -0.060 0.000 1.263 248 C CA -0.927 58.068 59.018 -0.039 0.000 1.806 248 C CB 0.456 28.181 27.740 -0.026 0.000 2.405 248 C HN 0.418 nan 8.230 nan 0.000 0.537 249 D N 1.231 121.586 120.400 -0.075 0.000 2.178 249 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 249 D C 0.464 176.705 176.300 -0.098 0.000 0.974 249 D CA 1.422 55.361 54.000 -0.101 0.000 0.841 249 D CB 0.274 41.004 40.800 -0.116 0.000 0.953 249 D HN 0.376 nan 8.370 nan 0.000 0.478 250 V N 1.814 121.676 119.914 -0.085 0.000 2.638 250 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 250 V C -0.344 175.701 176.094 -0.082 0.000 1.052 250 V CA -0.750 61.493 62.300 -0.095 0.000 0.885 250 V CB 2.990 34.752 31.823 -0.103 0.000 0.999 250 V HN -0.085 nan 8.190 nan 0.000 0.424 251 I N 4.778 125.288 120.570 -0.099 0.000 2.465 251 I HA 0.526 4.696 4.170 -0.000 0.000 0.291 251 I C -0.450 175.580 176.117 -0.144 0.000 1.014 251 I CA -0.549 60.695 61.300 -0.094 0.000 1.093 251 I CB 2.166 40.112 38.000 -0.090 0.000 1.267 251 I HN 0.313 nan 8.210 nan 0.000 0.431 252 V N 6.453 126.297 119.914 -0.116 0.000 2.409 252 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 252 V C 0.177 176.202 176.094 -0.114 0.000 1.020 252 V CA -0.789 61.429 62.300 -0.136 0.000 0.848 252 V CB 2.094 33.854 31.823 -0.104 0.000 0.990 252 V HN 0.333 nan 8.190 nan 0.000 0.430 253 I N 4.402 124.877 120.570 -0.157 0.000 2.396 253 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 253 I C 0.486 176.573 176.117 -0.050 0.000 1.056 253 I CA 0.291 61.526 61.300 -0.108 0.000 1.365 253 I CB 0.683 38.590 38.000 -0.155 0.000 1.407 253 I HN 0.646 nan 8.210 nan 0.000 0.509 254 N N 6.211 124.910 118.700 -0.002 0.000 2.547 254 N HA 0.311 5.051 4.740 -0.000 0.000 0.285 254 N C -0.597 174.921 175.510 0.014 0.000 1.600 254 N CA -0.069 52.983 53.050 0.003 0.000 0.872 254 N CB 0.827 39.315 38.487 0.002 0.000 1.412 254 N HN 0.531 nan 8.380 nan 0.000 0.489 255 M N 0.199 119.810 119.600 0.018 0.000 2.724 255 M HA 0.565 5.045 4.480 -0.000 0.000 0.310 255 M C -2.264 174.011 176.300 -0.042 0.000 1.217 255 M CA -1.713 53.583 55.300 -0.007 0.000 0.894 255 M CB 1.595 34.211 32.600 0.026 0.000 1.719 255 M HN -0.169 nan 8.290 nan 0.000 0.479 256 P HA 0.205 nan 4.420 nan 0.000 0.274 256 P C -1.240 175.997 177.300 -0.106 0.000 1.256 256 P CA -0.663 62.322 63.100 -0.191 0.000 0.795 256 P CB 0.405 31.726 31.700 -0.631 0.000 1.038 257 L N 1.678 122.898 121.223 -0.005 0.000 2.342 257 L HA 0.381 4.721 4.340 -0.000 0.000 0.285 257 L C 0.056 176.988 176.870 0.103 0.000 1.095 257 L CA 0.589 55.473 54.840 0.073 0.000 0.843 257 L CB -0.919 41.219 42.059 0.132 0.000 1.201 257 L HN 0.538 nan 8.230 nan 0.000 0.445 258 T N -0.281 114.312 114.554 0.064 0.000 2.926 258 T HA 0.328 4.678 4.350 -0.000 0.000 0.289 258 T C 0.763 175.521 174.700 0.096 0.000 1.054 258 T CA -0.346 61.818 62.100 0.106 0.000 1.015 258 T CB 1.093 69.979 68.868 0.030 0.000 1.167 258 T HN 0.637 nan 8.240 nan 0.000 0.526 259 E N 0.367 120.627 120.200 0.099 0.000 2.130 259 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 259 E C 1.695 178.327 176.600 0.054 0.000 0.998 259 E CA 1.406 57.848 56.400 0.070 0.000 0.806 259 E CB -0.031 29.707 29.700 0.063 0.000 0.738 259 E HN 0.625 nan 8.360 nan 0.000 0.459 260 K N -0.642 119.788 120.400 0.050 0.000 2.116 260 K HA -0.062 4.257 4.320 -0.000 0.000 0.203 260 K C 2.296 178.920 176.600 0.041 0.000 1.052 260 K CA 1.550 57.859 56.287 0.038 0.000 0.952 260 K CB -0.014 32.507 32.500 0.035 0.000 0.729 260 K HN 0.229 nan 8.250 nan 0.000 0.446 261 T N -1.228 113.357 114.554 0.052 0.000 3.067 261 T HA -0.017 4.333 4.350 -0.000 0.000 0.257 261 T C 0.941 175.697 174.700 0.092 0.000 1.105 261 T CA -0.173 61.970 62.100 0.073 0.000 1.104 261 T CB -0.034 68.880 68.868 0.077 0.000 0.925 261 T HN 0.016 nan 8.240 nan 0.000 0.498 262 R N 1.331 121.879 120.500 0.081 0.000 2.480 262 R HA 0.313 4.653 4.340 -0.000 0.000 0.303 262 R C 1.351 177.699 176.300 0.079 0.000 0.985 262 R CA 1.018 57.169 56.100 0.085 0.000 1.051 262 R CB -0.606 29.737 30.300 0.071 0.000 0.935 262 R HN 0.520 nan 8.270 nan 0.000 0.410 263 G N 4.747 113.608 108.800 0.101 0.000 2.233 263 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.270 263 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.270 263 G C 0.684 175.633 174.900 0.081 0.000 1.011 263 G CA 0.827 45.986 45.100 0.097 0.000 0.762 263 G HN 0.813 nan 8.290 nan 0.000 0.511 264 M N -2.472 117.181 119.600 0.089 0.000 2.319 264 M HA 0.373 4.853 4.480 -0.000 0.000 0.265 264 M C 0.944 177.157 176.300 -0.145 0.000 1.068 264 M CA 1.006 56.289 55.300 -0.028 0.000 1.118 264 M CB 0.048 32.611 32.600 -0.061 0.000 1.395 264 M HN 0.035 nan 8.290 nan 0.000 0.435 265 F N 3.881 123.855 119.950 0.040 0.000 2.567 265 F HA 0.249 4.776 4.527 -0.000 0.000 0.352 265 F C 0.384 176.207 175.800 0.038 0.000 1.229 265 F CA -0.955 57.068 58.000 0.038 0.000 1.228 265 F CB -0.588 38.442 39.000 0.050 0.000 1.568 265 F HN 0.363 nan 8.300 nan 0.000 0.634 266 N N 0.737 119.481 118.700 0.074 0.000 2.643 266 N HA 0.212 4.952 4.740 -0.000 0.000 0.305 266 N C 1.179 176.715 175.510 0.043 0.000 1.283 266 N CA -0.817 52.267 53.050 0.058 0.000 0.946 266 N CB 0.398 38.894 38.487 0.015 0.000 1.149 266 N HN 0.218 nan 8.380 nan 0.000 0.600 267 K N -0.287 120.127 120.400 0.023 0.000 2.034 267 K HA -0.267 4.053 4.320 -0.000 0.000 0.214 267 K C 1.529 178.116 176.600 -0.021 0.000 1.051 267 K CA 1.885 58.173 56.287 0.002 0.000 0.931 267 K CB -0.149 32.346 32.500 -0.008 0.000 0.715 267 K HN 0.691 nan 8.250 nan 0.000 0.446 268 E N 0.058 120.239 120.200 -0.032 0.000 2.106 268 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 268 E C 2.098 178.663 176.600 -0.059 0.000 0.984 268 E CA 0.765 57.135 56.400 -0.050 0.000 0.806 268 E CB 0.035 29.704 29.700 -0.052 0.000 0.750 268 E HN 0.230 nan 8.360 nan 0.000 0.458 269 L N 0.936 122.115 121.223 -0.074 0.000 2.109 269 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 269 L C 2.118 178.989 176.870 0.002 0.000 1.086 269 L CA 1.201 55.971 54.840 -0.116 0.000 0.760 269 L CB -0.230 41.641 42.059 -0.312 0.000 0.910 269 L HN 0.184 nan 8.230 nan 0.000 0.437 270 I N -0.719 119.901 120.570 0.084 0.000 2.264 270 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 270 I C 2.376 178.554 176.117 0.102 0.000 1.111 270 I CA 1.347 62.746 61.300 0.165 0.000 1.382 270 I CB -0.967 37.124 38.000 0.152 0.000 1.060 270 I HN 0.407 nan 8.210 nan 0.000 0.418 271 G N 0.733 109.512 108.800 -0.034 0.000 2.479 271 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 271 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 271 G C 1.661 176.538 174.900 -0.039 0.000 1.115 271 G CA 0.550 45.551 45.100 -0.165 0.000 0.757 271 G HN 0.378 nan 8.290 nan 0.000 0.560 272 K N -0.447 119.966 120.400 0.022 0.000 2.418 272 K HA 0.230 4.550 4.320 -0.000 0.000 0.195 272 K C 0.678 177.332 176.600 0.091 0.000 1.035 272 K CA -0.283 56.024 56.287 0.033 0.000 1.003 272 K CB 0.068 32.560 32.500 -0.014 0.000 0.793 272 K HN 0.266 nan 8.250 nan 0.000 0.494 273 L N 1.769 123.096 121.223 0.174 0.000 2.464 273 L HA 0.095 4.435 4.340 -0.000 0.000 0.264 273 L C 0.624 177.572 176.870 0.130 0.000 1.199 273 L CA -0.431 54.500 54.840 0.152 0.000 0.818 273 L CB 0.244 42.400 42.059 0.161 0.000 1.102 273 L HN 0.049 nan 8.230 nan 0.000 0.473 274 K N 2.341 122.740 120.400 -0.003 0.000 2.414 274 K HA 0.007 4.327 4.320 -0.000 0.000 0.272 274 K C -0.001 176.435 176.600 -0.272 0.000 0.993 274 K CA -0.234 56.009 56.287 -0.074 0.000 0.964 274 K CB 0.548 33.001 32.500 -0.078 0.000 0.925 274 K HN 0.436 nan 8.250 nan 0.000 0.487 275 K N 2.271 122.503 120.400 -0.279 0.000 2.412 275 K HA 0.006 4.326 4.320 -0.000 0.000 0.281 275 K C 0.422 176.844 176.600 -0.296 0.000 1.027 275 K CA 1.096 57.105 56.287 -0.463 0.000 0.989 275 K CB 0.144 32.553 32.500 -0.150 0.000 0.935 275 K HN 0.879 nan 8.250 nan 0.000 0.475 276 G N 2.250 110.868 108.800 -0.304 0.000 2.159 276 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 276 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 276 G C 0.096 174.898 174.900 -0.162 0.000 0.977 276 G CA 0.147 45.142 45.100 -0.174 0.000 0.652 276 G HN 0.637 nan 8.290 nan 0.000 0.531 277 V N 1.161 120.960 119.914 -0.192 0.000 2.720 277 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 277 V C 0.917 176.946 176.094 -0.108 0.000 1.071 277 V CA 0.391 62.610 62.300 -0.134 0.000 1.199 277 V CB 0.572 32.331 31.823 -0.107 0.000 0.900 277 V HN 0.362 nan 8.190 nan 0.000 0.494 278 L N 7.905 129.063 121.223 -0.108 0.000 2.264 278 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 278 L C -0.186 176.599 176.870 -0.141 0.000 1.044 278 L CA -0.229 54.543 54.840 -0.113 0.000 0.807 278 L CB 1.163 43.154 42.059 -0.112 0.000 1.192 278 L HN 0.499 nan 8.230 nan 0.000 0.425 279 I N 3.798 124.267 120.570 -0.168 0.000 2.378 279 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 279 I C -0.379 175.480 176.117 -0.431 0.000 0.992 279 I CA -0.766 60.385 61.300 -0.248 0.000 1.154 279 I CB 2.201 40.102 38.000 -0.165 0.000 1.315 279 I HN 0.226 nan 8.210 nan 0.000 0.448 280 V N 5.482 125.165 119.914 -0.385 0.000 2.435 280 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 280 V C -0.262 175.578 176.094 -0.424 0.000 1.030 280 V CA -0.494 61.550 62.300 -0.426 0.000 0.881 280 V CB 1.685 33.339 31.823 -0.281 0.000 0.983 280 V HN 0.720 nan 8.190 nan 0.000 0.445 281 N N 3.617 122.017 118.700 -0.500 0.000 2.675 281 N HA 0.298 5.038 4.740 -0.000 0.000 0.254 281 N C -0.274 175.095 175.510 -0.235 0.000 1.224 281 N CA -0.308 52.543 53.050 -0.333 0.000 0.777 281 N CB 0.739 39.049 38.487 -0.295 0.000 1.256 281 N HN 0.479 nan 8.380 nan 0.000 0.531 282 N N 0.953 119.558 118.700 -0.157 0.000 2.251 282 N HA 0.275 5.015 4.740 -0.000 0.000 0.217 282 N C 0.853 176.337 175.510 -0.043 0.000 1.124 282 N CA 0.054 53.051 53.050 -0.088 0.000 0.843 282 N CB 0.824 39.282 38.487 -0.048 0.000 1.024 282 N HN 0.584 nan 8.380 nan 0.000 0.501 283 A N 0.400 123.193 122.820 -0.046 0.000 2.172 283 A HA 0.320 4.640 4.320 -0.000 0.000 0.215 283 A C 0.590 178.175 177.584 0.002 0.000 1.610 283 A CA 0.860 52.892 52.037 -0.008 0.000 0.606 283 A CB 0.385 19.383 19.000 -0.004 0.000 1.182 283 A HN 0.031 nan 8.150 nan 0.000 0.499 284 R N -2.049 118.466 120.500 0.025 0.000 2.651 284 R HA 0.395 4.735 4.340 -0.000 0.000 0.278 284 R C 0.892 177.254 176.300 0.103 0.000 1.010 284 R CA 0.103 56.235 56.100 0.054 0.000 0.896 284 R CB 1.142 31.494 30.300 0.087 0.000 1.211 284 R HN 0.482 nan 8.270 nan 0.000 0.456 285 G N 0.888 109.765 108.800 0.128 0.000 2.402 285 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 285 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 285 G C 1.038 176.073 174.900 0.225 0.000 1.162 285 G CA 0.965 46.203 45.100 0.229 0.000 0.777 285 G HN 0.603 nan 8.290 nan 0.000 0.539 286 A N 0.341 123.248 122.820 0.145 0.000 2.216 286 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 286 A C 2.193 179.867 177.584 0.150 0.000 1.160 286 A CA 0.498 52.610 52.037 0.124 0.000 0.725 286 A CB -0.341 18.716 19.000 0.095 0.000 0.784 286 A HN 0.415 nan 8.150 nan 0.000 0.472 287 I N -0.160 120.511 120.570 0.169 0.000 2.454 287 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 287 I C 0.556 176.831 176.117 0.263 0.000 1.156 287 I CA 0.465 61.881 61.300 0.194 0.000 1.433 287 I CB -0.233 37.870 38.000 0.171 0.000 1.082 287 I HN 0.296 nan 8.210 nan 0.000 0.432 288 M N 0.777 120.537 119.600 0.267 0.000 2.277 288 M HA 0.271 4.751 4.480 -0.000 0.000 0.350 288 M C 0.025 176.477 176.300 0.253 0.000 1.180 288 M CA -0.132 55.344 55.300 0.294 0.000 1.103 288 M CB 0.527 33.300 32.600 0.289 0.000 1.577 288 M HN -0.007 nan 8.290 nan 0.000 0.459 289 E N 1.778 122.103 120.200 0.208 0.000 2.344 289 E HA 0.066 4.416 4.350 -0.000 0.000 0.270 289 E C 0.931 177.649 176.600 0.197 0.000 1.021 289 E CA -0.118 56.370 56.400 0.147 0.000 0.887 289 E CB 1.503 31.262 29.700 0.100 0.000 0.997 289 E HN 0.512 nan 8.360 nan 0.000 0.429 290 R N 2.798 123.368 120.500 0.116 0.000 2.083 290 R HA -0.257 4.083 4.340 -0.000 0.000 0.237 290 R C 1.904 178.338 176.300 0.223 0.000 1.137 290 R CA 1.890 58.049 56.100 0.099 0.000 0.951 290 R CB 0.059 30.209 30.300 -0.250 0.000 0.851 290 R HN 0.435 nan 8.270 nan 0.000 0.434 291 Q N 0.107 119.964 119.800 0.096 0.000 2.123 291 Q HA 0.035 4.375 4.340 -0.000 0.000 0.199 291 Q C 1.778 177.833 176.000 0.092 0.000 0.966 291 Q CA 1.825 57.678 55.803 0.082 0.000 0.845 291 Q CB -0.177 28.580 28.738 0.032 0.000 0.907 291 Q HN 0.439 nan 8.270 nan 0.000 0.439 292 A N -0.584 122.289 122.820 0.089 0.000 1.933 292 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 292 A C 2.208 179.826 177.584 0.056 0.000 1.175 292 A CA 1.559 53.636 52.037 0.068 0.000 0.628 292 A CB -0.721 18.323 19.000 0.073 0.000 0.814 292 A HN 0.257 nan 8.150 nan 0.000 0.444 293 V N -0.412 119.541 119.914 0.065 0.000 2.270 293 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 293 V C 2.584 178.635 176.094 -0.072 0.000 1.043 293 V CA 1.972 64.216 62.300 -0.093 0.000 1.014 293 V CB -0.878 30.712 31.823 -0.389 0.000 0.645 293 V HN 0.372 nan 8.190 nan 0.000 0.447 294 V N 0.416 120.371 119.914 0.069 0.000 2.252 294 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 294 V C 2.337 178.458 176.094 0.046 0.000 1.056 294 V CA 2.427 64.776 62.300 0.081 0.000 1.022 294 V CB -0.841 31.077 31.823 0.158 0.000 0.641 294 V HN 0.557 nan 8.190 nan 0.000 0.445 295 D N 0.496 120.924 120.400 0.048 0.000 2.106 295 D HA -0.179 4.461 4.640 -0.000 0.000 0.191 295 D C 2.165 178.485 176.300 0.033 0.000 0.997 295 D CA 1.967 55.989 54.000 0.037 0.000 0.834 295 D CB -0.489 40.329 40.800 0.030 0.000 0.956 295 D HN 0.473 nan 8.370 nan 0.000 0.448 296 A N 0.340 123.179 122.820 0.032 0.000 2.014 296 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 296 A C 2.472 180.087 177.584 0.053 0.000 1.163 296 A CA 0.762 52.833 52.037 0.058 0.000 0.652 296 A CB -0.412 18.634 19.000 0.077 0.000 0.808 296 A HN 0.148 nan 8.150 nan 0.000 0.449 297 V N -0.136 119.782 119.914 0.006 0.000 2.453 297 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 297 V C 2.343 178.451 176.094 0.024 0.000 1.048 297 V CA 2.126 64.423 62.300 -0.005 0.000 1.049 297 V CB -0.630 31.159 31.823 -0.057 0.000 0.672 297 V HN 0.626 nan 8.190 nan 0.000 0.457 298 E N 0.483 120.702 120.200 0.033 0.000 2.150 298 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 298 E C 2.240 178.867 176.600 0.044 0.000 0.985 298 E CA 1.458 57.883 56.400 0.042 0.000 0.814 298 E CB -0.142 29.585 29.700 0.045 0.000 0.752 298 E HN 0.711 nan 8.360 nan 0.000 0.466 299 S N -1.067 114.663 115.700 0.049 0.000 2.562 299 S HA 0.094 4.564 4.470 -0.000 0.000 0.221 299 S C 1.670 176.310 174.600 0.067 0.000 0.975 299 S CA 0.584 58.817 58.200 0.056 0.000 0.918 299 S CB 0.412 63.648 63.200 0.060 0.000 0.772 299 S HN 0.379 nan 8.310 nan 0.000 0.531 300 G N 0.734 109.570 108.800 0.060 0.000 2.205 300 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.261 300 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.261 300 G C 0.567 175.494 174.900 0.045 0.000 0.980 300 G CA 0.731 45.859 45.100 0.047 0.000 0.632 300 G HN 0.683 nan 8.290 nan 0.000 0.533 301 H N 0.238 119.310 119.070 0.003 0.000 2.387 301 H HA 0.246 4.802 4.556 -0.000 0.000 0.299 301 H C 1.408 176.733 175.328 -0.005 0.000 1.090 301 H CA 1.580 57.628 56.048 0.000 0.000 1.332 301 H CB -0.020 29.744 29.762 0.003 0.000 1.386 301 H HN 0.482 nan 8.280 nan 0.000 0.516 302 I N 0.743 121.326 120.570 0.021 0.000 2.325 302 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 302 I C 1.499 177.590 176.117 -0.042 0.000 1.019 302 I CA 0.038 61.319 61.300 -0.033 0.000 1.302 302 I CB 1.877 39.875 38.000 -0.002 0.000 1.401 302 I HN 0.331 nan 8.210 nan 0.000 0.485 303 G N 4.580 113.339 108.800 -0.069 0.000 2.464 303 G HA2 0.269 4.229 3.960 -0.000 0.000 0.217 303 G HA3 0.269 4.229 3.960 -0.000 0.000 0.217 303 G C 0.609 175.488 174.900 -0.035 0.000 1.138 303 G CA 0.546 45.616 45.100 -0.050 0.000 0.793 303 G HN 0.757 nan 8.290 nan 0.000 0.539 304 G N -1.775 107.002 108.800 -0.039 0.000 2.733 304 G HA2 0.453 4.413 3.960 -0.000 0.000 0.297 304 G HA3 0.453 4.413 3.960 -0.000 0.000 0.297 304 G C -2.329 172.553 174.900 -0.029 0.000 1.452 304 G CA -0.662 44.419 45.100 -0.032 0.000 0.940 304 G HN 0.175 nan 8.290 nan 0.000 0.547 305 Y N 1.031 121.216 120.300 -0.192 0.000 2.421 305 Y HA 0.765 5.315 4.550 -0.000 0.000 0.339 305 Y C -0.570 175.164 175.900 -0.275 0.000 0.996 305 Y CA -0.809 57.123 58.100 -0.280 0.000 1.046 305 Y CB 2.576 40.792 38.460 -0.406 0.000 1.226 305 Y HN 0.769 nan 8.280 nan 0.000 0.445 306 S N 3.803 119.025 115.700 -0.796 0.000 2.572 306 S HA 0.891 5.360 4.470 -0.000 0.000 0.274 306 S C -0.888 173.315 174.600 -0.662 0.000 1.150 306 S CA 0.219 58.105 58.200 -0.525 0.000 0.944 306 S CB 1.068 64.085 63.200 -0.305 0.000 1.071 306 S HN 1.387 nan 8.310 nan 0.000 0.479 307 G N 2.075 110.605 108.800 -0.451 0.000 2.506 307 G HA2 0.434 4.394 3.960 -0.000 0.000 0.292 307 G HA3 0.434 4.394 3.960 -0.000 0.000 0.292 307 G C -0.941 173.850 174.900 -0.181 0.000 1.425 307 G CA -0.235 44.660 45.100 -0.341 0.000 0.788 307 G HN 0.613 nan 8.290 nan 0.000 0.490 308 D N -1.609 118.738 120.400 -0.088 0.000 2.433 308 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 308 D C 0.898 177.269 176.300 0.118 0.000 1.114 308 D CA 0.438 54.491 54.000 0.087 0.000 0.837 308 D CB 0.503 41.394 40.800 0.151 0.000 0.984 308 D HN 0.742 nan 8.370 nan 0.000 0.505 309 V N -2.495 117.361 119.914 -0.095 0.000 2.628 309 V HA 0.842 4.962 4.120 -0.000 0.000 0.306 309 V C -1.320 174.754 176.094 -0.035 0.000 1.045 309 V CA -0.892 61.365 62.300 -0.072 0.000 0.905 309 V CB 1.303 33.004 31.823 -0.204 0.000 0.997 309 V HN 0.011 nan 8.190 nan 0.000 0.436 310 W N 0.903 122.201 121.300 -0.003 0.000 3.029 310 W HA 0.736 5.396 4.660 -0.000 0.000 0.339 310 W C -1.065 175.425 176.519 -0.048 0.000 1.198 310 W CA -0.475 56.830 57.345 -0.067 0.000 1.148 310 W CB 1.537 30.880 29.460 -0.194 0.000 1.451 310 W HN 0.692 nan 8.180 nan 0.000 0.564 311 D N 1.788 122.276 120.400 0.146 0.000 2.549 311 D HA 0.463 5.103 4.640 -0.000 0.000 0.251 311 D C -2.349 174.034 176.300 0.139 0.000 1.153 311 D CA -1.920 52.149 54.000 0.115 0.000 0.861 311 D CB 2.017 42.832 40.800 0.025 0.000 1.207 311 D HN -0.084 nan 8.370 nan 0.000 0.543 312 P HA 0.329 nan 4.420 nan 0.000 0.297 312 P C -0.997 176.418 177.300 0.191 0.000 1.307 312 P CA -0.580 62.599 63.100 0.131 0.000 0.773 312 P CB 1.119 32.834 31.700 0.025 0.000 1.265 313 Q N -0.524 119.433 119.800 0.261 0.000 2.337 313 Q HA 0.428 4.768 4.340 -0.000 0.000 0.270 313 Q C -2.439 173.617 176.000 0.094 0.000 1.043 313 Q CA -2.054 53.837 55.803 0.146 0.000 0.794 313 Q CB 1.619 30.453 28.738 0.161 0.000 1.281 313 Q HN 0.284 nan 8.270 nan 0.000 0.446 314 P HA -0.082 nan 4.420 nan 0.000 0.265 314 P C -1.091 176.170 177.300 -0.065 0.000 1.187 314 P CA 0.286 63.387 63.100 0.002 0.000 0.766 314 P CB 0.469 32.193 31.700 0.040 0.000 0.820 315 A N 5.322 127.984 122.820 -0.263 0.000 2.454 315 A HA 0.406 4.726 4.320 -0.000 0.000 0.260 315 A C -1.946 175.532 177.584 -0.177 0.000 1.106 315 A CA -0.997 50.856 52.037 -0.306 0.000 0.780 315 A CB -1.020 17.404 19.000 -0.961 0.000 1.044 315 A HN 0.396 nan 8.150 nan 0.000 0.498 316 P HA 0.111 nan 4.420 nan 0.000 0.272 316 P C 0.885 178.199 177.300 0.023 0.000 1.230 316 P CA -0.470 62.637 63.100 0.012 0.000 0.788 316 P CB 0.583 32.311 31.700 0.047 0.000 0.949 317 K N 1.406 121.832 120.400 0.043 0.000 2.127 317 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 317 K C 0.877 177.610 176.600 0.221 0.000 1.047 317 K CA 2.088 58.435 56.287 0.101 0.000 0.927 317 K CB -0.247 32.307 32.500 0.091 0.000 0.716 317 K HN 0.578 nan 8.250 nan 0.000 0.450 318 D N -1.043 119.475 120.400 0.196 0.000 2.342 318 D HA -0.094 4.546 4.640 -0.000 0.000 0.221 318 D C 0.148 176.614 176.300 0.277 0.000 1.101 318 D CA -0.184 53.978 54.000 0.271 0.000 0.837 318 D CB -0.561 40.320 40.800 0.134 0.000 0.938 318 D HN 0.165 nan 8.370 nan 0.000 0.508 319 H N 2.446 121.594 119.070 0.129 0.000 3.004 319 H HA 0.024 4.580 4.556 -0.000 0.000 0.316 319 H C -1.419 174.013 175.328 0.172 0.000 1.014 319 H CA -0.800 55.308 56.048 0.101 0.000 1.454 319 H CB 1.548 31.362 29.762 0.086 0.000 1.472 319 H HN -0.023 nan 8.280 nan 0.000 0.571 320 P HA -0.116 nan 4.420 nan 0.000 0.223 320 P C 1.208 178.788 177.300 0.466 0.000 1.151 320 P CA 0.707 63.990 63.100 0.305 0.000 0.787 320 P CB 0.027 31.817 31.700 0.150 0.000 0.788 321 W N 1.382 122.915 121.300 0.389 0.000 2.465 321 W HA 0.040 4.700 4.660 -0.000 0.000 0.268 321 W C 2.269 178.849 176.519 0.101 0.000 1.242 321 W CA 0.401 57.838 57.345 0.153 0.000 1.248 321 W CB -1.279 28.150 29.460 -0.051 0.000 1.118 321 W HN 0.058 nan 8.180 nan 0.000 0.587 322 R N -1.212 119.463 120.500 0.292 0.000 2.152 322 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 322 R C 1.092 177.233 176.300 -0.265 0.000 1.117 322 R CA 1.494 57.501 56.100 -0.155 0.000 0.981 322 R CB -0.580 29.242 30.300 -0.796 0.000 0.870 322 R HN 0.282 nan 8.270 nan 0.000 0.451 323 Y N -0.127 120.323 120.300 0.250 0.000 2.527 323 Y HA 0.252 4.802 4.550 -0.000 0.000 0.247 323 Y C 0.759 176.740 175.900 0.136 0.000 1.138 323 Y CA -1.023 57.178 58.100 0.168 0.000 1.228 323 Y CB 0.382 38.930 38.460 0.145 0.000 1.252 323 Y HN -0.030 nan 8.280 nan 0.000 0.531 324 M N 0.817 120.555 119.600 0.230 0.000 2.241 324 M HA 0.450 4.930 4.480 -0.000 0.000 0.335 324 M C -2.727 173.637 176.300 0.108 0.000 1.122 324 M CA -1.830 53.560 55.300 0.151 0.000 1.164 324 M CB 0.159 32.821 32.600 0.103 0.000 1.459 324 M HN -0.223 nan 8.290 nan 0.000 0.461 325 P HA 0.052 nan 4.420 nan 0.000 0.264 325 P C -0.622 176.706 177.300 0.046 0.000 1.183 325 P CA 0.497 63.637 63.100 0.066 0.000 0.763 325 P CB 0.242 31.976 31.700 0.056 0.000 0.807 326 N N -1.245 117.483 118.700 0.047 0.000 2.909 326 N HA -0.179 4.561 4.740 -0.000 0.000 0.242 326 N C -0.117 175.408 175.510 0.024 0.000 0.975 326 N CA 0.972 54.040 53.050 0.031 0.000 0.921 326 N CB -1.620 36.877 38.487 0.017 0.000 1.112 326 N HN 0.632 nan 8.380 nan 0.000 0.581 327 Q N 0.232 120.053 119.800 0.035 0.000 2.337 327 Q HA 0.557 4.897 4.340 -0.000 0.000 0.270 327 Q C 0.270 176.287 176.000 0.029 0.000 1.002 327 Q CA 0.582 56.402 55.803 0.028 0.000 0.888 327 Q CB 0.842 29.605 28.738 0.041 0.000 1.222 327 Q HN 0.273 nan 8.270 nan 0.000 0.400 328 A N 4.727 127.543 122.820 -0.007 0.000 3.113 328 A HA 0.363 4.683 4.320 -0.000 0.000 0.307 328 A C -0.531 177.039 177.584 -0.023 0.000 1.025 328 A CA -0.769 51.267 52.037 -0.001 0.000 1.012 328 A CB 0.081 19.072 19.000 -0.016 0.000 1.085 328 A HN 0.695 nan 8.150 nan 0.000 0.519 329 M N 1.282 120.893 119.600 0.019 0.000 2.228 329 M HA 0.349 4.829 4.480 -0.000 0.000 0.326 329 M C 0.780 177.167 176.300 0.144 0.000 1.122 329 M CA 0.472 55.801 55.300 0.047 0.000 1.161 329 M CB 0.581 33.247 32.600 0.110 0.000 1.437 329 M HN 0.634 nan 8.290 nan 0.000 0.465 330 T N -0.664 114.011 114.554 0.201 0.000 2.887 330 T HA 0.792 5.142 4.350 -0.000 0.000 0.292 330 T C -2.823 172.136 174.700 0.432 0.000 1.087 330 T CA -1.798 60.442 62.100 0.232 0.000 1.009 330 T CB 1.861 70.795 68.868 0.110 0.000 1.203 330 T HN 0.284 nan 8.240 nan 0.000 0.518 331 P HA 0.208 nan 4.420 nan 0.000 0.277 331 P C -0.585 176.898 177.300 0.306 0.000 1.276 331 P CA -0.516 62.712 63.100 0.212 0.000 0.788 331 P CB 0.036 31.725 31.700 -0.018 0.000 1.114 332 H N 0.084 119.270 119.070 0.194 0.000 3.291 332 H HA 0.127 4.683 4.556 -0.000 0.000 0.256 332 H C 0.268 175.703 175.328 0.179 0.000 1.315 332 H CA 0.023 56.225 56.048 0.257 0.000 1.521 332 H CB -0.219 29.736 29.762 0.321 0.000 1.621 332 H HN 0.340 nan 8.280 nan 0.000 0.498 333 T N -1.097 113.621 114.554 0.273 0.000 2.969 333 T HA -0.060 4.290 4.350 -0.000 0.000 0.258 333 T C 2.026 176.714 174.700 -0.020 0.000 0.962 333 T CA 0.234 62.329 62.100 -0.008 0.000 0.903 333 T CB 0.030 68.869 68.868 -0.048 0.000 1.177 333 T HN 0.469 nan 8.240 nan 0.000 0.511 334 S N 1.785 117.569 115.700 0.140 0.000 2.383 334 S HA 0.126 4.596 4.470 -0.000 0.000 0.227 334 S C 2.181 176.834 174.600 0.089 0.000 1.026 334 S CA 0.929 59.182 58.200 0.088 0.000 0.981 334 S CB -1.113 62.148 63.200 0.102 0.000 0.818 334 S HN 0.594 nan 8.310 nan 0.000 0.472 335 G N -0.302 108.624 108.800 0.210 0.000 3.088 335 G HA2 0.217 4.177 3.960 -0.000 0.000 0.212 335 G HA3 0.217 4.177 3.960 -0.000 0.000 0.212 335 G C 0.690 175.614 174.900 0.039 0.000 1.173 335 G CA 0.586 45.857 45.100 0.284 0.000 0.779 335 G HN 0.524 nan 8.290 nan 0.000 0.540 336 T N 1.166 115.493 114.554 -0.378 0.000 3.415 336 T HA 0.272 4.622 4.350 -0.000 0.000 0.282 336 T C 0.954 175.499 174.700 -0.258 0.000 1.007 336 T CA 0.068 61.880 62.100 -0.480 0.000 0.958 336 T CB -0.578 67.563 68.868 -1.212 0.000 1.171 336 T HN 0.306 nan 8.240 nan 0.000 0.500 337 T N 0.159 114.610 114.554 -0.172 0.000 2.903 337 T HA 0.200 4.550 4.350 -0.000 0.000 0.314 337 T C 1.906 176.500 174.700 -0.176 0.000 1.078 337 T CA -0.797 61.205 62.100 -0.163 0.000 1.114 337 T CB 0.438 69.237 68.868 -0.116 0.000 0.987 337 T HN 0.050 nan 8.240 nan 0.000 0.548 338 I N 1.323 121.776 120.570 -0.194 0.000 2.145 338 I HA -0.208 3.962 4.170 -0.000 0.000 0.244 338 I C 2.199 178.222 176.117 -0.157 0.000 1.075 338 I CA 1.706 62.898 61.300 -0.179 0.000 1.332 338 I CB -1.243 36.652 38.000 -0.176 0.000 1.033 338 I HN 0.742 nan 8.210 nan 0.000 0.410 339 D N 0.954 121.276 120.400 -0.130 0.000 2.123 339 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 339 D C 2.235 178.458 176.300 -0.129 0.000 0.992 339 D CA 1.623 55.556 54.000 -0.111 0.000 0.833 339 D CB -0.013 40.740 40.800 -0.079 0.000 0.954 339 D HN 0.367 nan 8.370 nan 0.000 0.455 340 A N 1.142 123.887 122.820 -0.126 0.000 1.902 340 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 340 A C 2.178 179.537 177.584 -0.375 0.000 1.181 340 A CA 1.347 53.317 52.037 -0.111 0.000 0.623 340 A CB -0.644 18.362 19.000 0.010 0.000 0.818 340 A HN 0.205 nan 8.150 nan 0.000 0.443 341 Q N -0.382 119.089 119.800 -0.548 0.000 2.096 341 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 341 Q C 2.066 177.674 176.000 -0.653 0.000 0.982 341 Q CA 1.515 56.735 55.803 -0.972 0.000 0.850 341 Q CB -0.411 28.044 28.738 -0.473 0.000 0.901 341 Q HN 0.678 nan 8.270 nan 0.000 0.422 342 L N 0.155 121.170 121.223 -0.347 0.000 2.042 342 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 342 L C 2.569 179.318 176.870 -0.202 0.000 1.076 342 L CA 1.397 56.102 54.840 -0.225 0.000 0.749 342 L CB -0.320 41.651 42.059 -0.147 0.000 0.893 342 L HN 0.177 nan 8.230 nan 0.000 0.432 343 R N -0.740 119.649 120.500 -0.185 0.000 2.066 343 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 343 R C 2.404 178.683 176.300 -0.035 0.000 1.131 343 R CA 1.889 57.934 56.100 -0.092 0.000 0.955 343 R CB -0.544 29.731 30.300 -0.041 0.000 0.851 343 R HN 0.470 nan 8.270 nan 0.000 0.432 344 Y N -0.716 119.574 120.300 -0.016 0.000 2.373 344 Y HA 0.212 4.762 4.550 -0.000 0.000 0.293 344 Y C 2.065 177.940 175.900 -0.041 0.000 1.129 344 Y CA 0.060 58.153 58.100 -0.012 0.000 1.226 344 Y CB -0.753 37.735 38.460 0.045 0.000 1.000 344 Y HN -0.063 nan 8.280 nan 0.000 0.549 345 A N 1.778 124.589 122.820 -0.015 0.000 1.855 345 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 345 A C 2.575 180.119 177.584 -0.068 0.000 1.191 345 A CA 2.196 54.216 52.037 -0.028 0.000 0.613 345 A CB -1.468 17.453 19.000 -0.132 0.000 0.829 345 A HN 0.634 nan 8.150 nan 0.000 0.442 346 A N -0.492 122.269 122.820 -0.099 0.000 1.917 346 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 346 A C 2.419 179.935 177.584 -0.113 0.000 1.182 346 A CA 2.151 54.117 52.037 -0.119 0.000 0.633 346 A CB -1.455 17.481 19.000 -0.107 0.000 0.819 346 A HN 0.805 nan 8.150 nan 0.000 0.448 347 G N -1.548 107.209 108.800 -0.072 0.000 2.422 347 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 347 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 347 G C 1.532 176.351 174.900 -0.136 0.000 1.140 347 G CA 1.587 46.633 45.100 -0.090 0.000 0.775 347 G HN 0.446 nan 8.290 nan 0.000 0.545 348 T N 0.345 114.848 114.554 -0.084 0.000 2.737 348 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 348 T C 2.227 176.838 174.700 -0.148 0.000 1.038 348 T CA 1.506 63.544 62.100 -0.102 0.000 1.144 348 T CB -0.126 68.747 68.868 0.007 0.000 0.866 348 T HN 0.418 nan 8.240 nan 0.000 0.434 349 K N 0.978 121.277 120.400 -0.169 0.000 2.057 349 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 349 K C 2.059 178.489 176.600 -0.283 0.000 1.049 349 K CA 1.901 58.017 56.287 -0.286 0.000 0.931 349 K CB -0.261 31.970 32.500 -0.448 0.000 0.714 349 K HN 0.276 nan 8.250 nan 0.000 0.440 350 D N 0.098 120.362 120.400 -0.226 0.000 2.104 350 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 350 D C 1.959 178.167 176.300 -0.153 0.000 0.994 350 D CA 1.665 55.569 54.000 -0.160 0.000 0.830 350 D CB 0.094 40.812 40.800 -0.136 0.000 0.959 350 D HN 0.242 nan 8.370 nan 0.000 0.452 351 M N -0.415 119.004 119.600 -0.302 0.000 2.229 351 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 351 M C 2.132 178.309 176.300 -0.205 0.000 1.063 351 M CA 0.766 55.736 55.300 -0.549 0.000 1.114 351 M CB -0.081 31.832 32.600 -1.145 0.000 1.387 351 M HN 0.176 nan 8.290 nan 0.000 0.420 352 L N -0.185 120.943 121.223 -0.158 0.000 2.017 352 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 352 L C 2.465 179.249 176.870 -0.142 0.000 1.073 352 L CA 1.488 56.229 54.840 -0.166 0.000 0.745 352 L CB -0.584 41.503 42.059 0.046 0.000 0.894 352 L HN 0.355 nan 8.230 nan 0.000 0.432 353 E N 0.342 120.675 120.200 0.221 0.000 2.038 353 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 353 E C 2.345 179.094 176.600 0.249 0.000 1.000 353 E CA 1.297 57.934 56.400 0.395 0.000 0.803 353 E CB 0.055 29.939 29.700 0.306 0.000 0.750 353 E HN 0.303 nan 8.360 nan 0.000 0.448 354 R N -0.653 119.970 120.500 0.205 0.000 2.091 354 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 354 R C 2.472 178.925 176.300 0.255 0.000 1.136 354 R CA 1.688 57.940 56.100 0.254 0.000 0.959 354 R CB -0.682 29.841 30.300 0.372 0.000 0.856 354 R HN 0.372 nan 8.270 nan 0.000 0.437 355 Y N 0.902 121.284 120.300 0.138 0.000 2.128 355 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 355 Y C 1.822 177.707 175.900 -0.025 0.000 1.154 355 Y CA 1.567 59.667 58.100 0.001 0.000 1.149 355 Y CB -0.541 37.864 38.460 -0.090 0.000 0.976 355 Y HN -0.053 nan 8.280 nan 0.000 0.505 356 F N 0.420 120.378 119.950 0.013 0.000 2.216 356 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 356 F C 2.016 177.763 175.800 -0.089 0.000 1.085 356 F CA 1.273 59.194 58.000 -0.131 0.000 1.326 356 F CB -0.204 38.809 39.000 0.022 0.000 1.027 356 F HN -0.043 nan 8.300 nan 0.000 0.497 357 K N 0.036 120.528 120.400 0.154 0.000 2.444 357 K HA 0.183 4.503 4.320 -0.000 0.000 0.193 357 K C 1.356 177.980 176.600 0.039 0.000 1.024 357 K CA 0.543 56.889 56.287 0.097 0.000 1.077 357 K CB 0.130 32.705 32.500 0.124 0.000 0.833 357 K HN 0.302 nan 8.250 nan 0.000 0.517 358 G N 2.042 110.840 108.800 -0.004 0.000 2.155 358 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 358 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 358 G C -0.415 174.486 174.900 0.001 0.000 0.983 358 G CA 0.193 45.280 45.100 -0.022 0.000 0.676 358 G HN 0.415 nan 8.290 nan 0.000 0.528 359 E N 0.851 121.074 120.200 0.038 0.000 2.301 359 E HA 0.393 4.743 4.350 -0.000 0.000 0.275 359 E C -0.433 176.186 176.600 0.032 0.000 1.030 359 E CA -0.868 55.563 56.400 0.052 0.000 0.852 359 E CB 0.770 30.526 29.700 0.093 0.000 1.060 359 E HN 0.221 nan 8.360 nan 0.000 0.401 360 D N 1.534 121.951 120.400 0.028 0.000 2.399 360 D HA 0.067 4.707 4.640 -0.000 0.000 0.241 360 D C -0.228 176.172 176.300 0.167 0.000 1.133 360 D CA 0.261 54.281 54.000 0.033 0.000 0.890 360 D CB 0.353 41.202 40.800 0.082 0.000 1.201 360 D HN 0.137 nan 8.370 nan 0.000 0.432 361 F N 0.875 120.914 119.950 0.149 0.000 2.399 361 F HA 0.287 4.814 4.527 -0.000 0.000 0.313 361 F C -1.405 174.384 175.800 -0.019 0.000 1.202 361 F CA -2.662 55.288 58.000 -0.084 0.000 1.192 361 F CB -1.111 37.600 39.000 -0.481 0.000 1.256 361 F HN 0.054 nan 8.300 nan 0.000 0.558 362 P HA 0.046 nan 4.420 nan 0.000 0.264 362 P C 0.677 178.057 177.300 0.133 0.000 1.183 362 P CA 0.384 63.548 63.100 0.108 0.000 0.763 362 P CB 0.236 31.963 31.700 0.045 0.000 0.807 363 T N 1.585 116.254 114.554 0.192 0.000 2.699 363 T HA -0.198 4.151 4.350 -0.000 0.000 0.268 363 T C 1.246 176.083 174.700 0.228 0.000 1.036 363 T CA 1.662 63.931 62.100 0.281 0.000 1.147 363 T CB -0.495 68.482 68.868 0.182 0.000 0.862 363 T HN 0.512 nan 8.240 nan 0.000 0.446 364 E N 1.215 121.490 120.200 0.125 0.000 2.267 364 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 364 E C 2.007 178.648 176.600 0.070 0.000 0.998 364 E CA 0.642 57.099 56.400 0.095 0.000 0.830 364 E CB -0.267 29.471 29.700 0.063 0.000 0.751 364 E HN 0.388 nan 8.360 nan 0.000 0.491 365 N N -0.497 118.209 118.700 0.010 0.000 2.331 365 N HA -0.073 4.667 4.740 -0.000 0.000 0.180 365 N C -0.387 175.090 175.510 -0.055 0.000 1.019 365 N CA 0.509 53.515 53.050 -0.074 0.000 0.881 365 N CB -0.043 38.325 38.487 -0.198 0.000 0.972 365 N HN 0.245 nan 8.380 nan 0.000 0.435 366 Y N 0.340 120.712 120.300 0.120 0.000 2.377 366 Y HA 0.060 4.610 4.550 -0.000 0.000 0.330 366 Y C 1.481 177.403 175.900 0.037 0.000 1.108 366 Y CA -0.352 57.804 58.100 0.094 0.000 1.308 366 Y CB 0.787 39.290 38.460 0.072 0.000 1.216 366 Y HN -0.092 nan 8.280 nan 0.000 0.518 367 I N 2.137 122.793 120.570 0.143 0.000 3.300 367 I HA 0.078 4.248 4.170 -0.000 0.000 0.279 367 I C 0.086 176.179 176.117 -0.040 0.000 1.172 367 I CA 0.588 61.871 61.300 -0.028 0.000 1.431 367 I CB 0.061 37.929 38.000 -0.221 0.000 1.240 367 I HN 0.220 nan 8.210 nan 0.000 0.453 368 V N 1.938 121.862 119.914 0.017 0.000 2.577 368 V HA 0.507 4.627 4.120 -0.000 0.000 0.303 368 V C -0.358 175.751 176.094 0.024 0.000 1.042 368 V CA -0.767 61.531 62.300 -0.003 0.000 0.872 368 V CB 2.811 34.610 31.823 -0.041 0.000 0.998 368 V HN 0.188 nan 8.190 nan 0.000 0.423 369 K N 2.481 122.856 120.400 -0.042 0.000 2.557 369 K HA 0.374 4.694 4.320 -0.000 0.000 0.261 369 K C -1.112 175.420 176.600 -0.114 0.000 0.932 369 K CA -0.561 55.650 56.287 -0.128 0.000 0.829 369 K CB 1.795 34.084 32.500 -0.352 0.000 1.358 369 K HN 0.657 nan 8.250 nan 0.000 0.430 370 D N 2.119 122.455 120.400 -0.108 0.000 2.772 370 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 370 D C 0.588 176.858 176.300 -0.050 0.000 1.143 370 D CA 1.917 55.869 54.000 -0.079 0.000 0.700 370 D CB -1.275 39.471 40.800 -0.091 0.000 1.076 370 D HN 1.075 nan 8.370 nan 0.000 0.430 371 G N -0.344 108.432 108.800 -0.040 0.000 2.168 371 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.263 371 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.263 371 G C 0.057 174.945 174.900 -0.020 0.000 0.977 371 G CA 0.772 45.857 45.100 -0.026 0.000 0.659 371 G HN 0.516 nan 8.290 nan 0.000 0.533 372 E N -0.811 119.375 120.200 -0.025 0.000 2.238 372 E HA 0.627 4.977 4.350 -0.000 0.000 0.267 372 E C -0.386 176.211 176.600 -0.005 0.000 0.887 372 E CA -1.051 55.342 56.400 -0.011 0.000 0.769 372 E CB 1.463 31.156 29.700 -0.011 0.000 1.187 372 E HN 0.064 nan 8.360 nan 0.000 0.416 373 L N 1.954 123.185 121.223 0.013 0.000 2.418 373 L HA 0.372 4.712 4.340 -0.000 0.000 0.265 373 L C 0.325 177.236 176.870 0.067 0.000 1.143 373 L CA 0.122 54.977 54.840 0.024 0.000 0.809 373 L CB 0.847 42.936 42.059 0.051 0.000 1.124 373 L HN 0.615 nan 8.230 nan 0.000 0.456 374 A N 3.989 126.867 122.820 0.096 0.000 2.483 374 A HA 0.336 4.656 4.320 -0.000 0.000 0.238 374 A C -1.547 176.141 177.584 0.172 0.000 1.070 374 A CA -0.677 51.448 52.037 0.146 0.000 0.770 374 A CB -0.467 18.648 19.000 0.192 0.000 1.008 374 A HN 0.730 nan 8.150 nan 0.000 0.497 375 P HA -0.228 nan 4.420 nan 0.000 0.216 375 P C 1.453 178.810 177.300 0.095 0.000 1.150 375 P CA 1.656 64.813 63.100 0.094 0.000 0.843 375 P CB 0.030 31.769 31.700 0.066 0.000 0.787 376 Q N -1.378 118.484 119.800 0.103 0.000 2.364 376 Q HA -0.160 4.180 4.340 -0.000 0.000 0.207 376 Q C 1.061 177.013 176.000 -0.081 0.000 0.970 376 Q CA 1.539 57.351 55.803 0.014 0.000 0.888 376 Q CB -1.050 27.681 28.738 -0.012 0.000 0.951 376 Q HN 0.326 nan 8.270 nan 0.000 0.469 377 Y N 0.838 121.162 120.300 0.040 0.000 2.482 377 Y HA 0.259 4.809 4.550 -0.000 0.000 0.270 377 Y C 1.184 177.105 175.900 0.035 0.000 1.152 377 Y CA -0.243 57.880 58.100 0.039 0.000 1.292 377 Y CB 0.465 38.946 38.460 0.035 0.000 1.070 377 Y HN 0.009 nan 8.280 nan 0.000 0.528 378 R N 0.000 120.584 120.500 0.141 0.000 2.786 378 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 378 R CA 0.000 56.156 56.100 0.094 0.000 0.921 378 R CB 0.000 30.345 30.300 0.075 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535