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_D 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 0.000 176.269 176.300 -0.051 0.000 2.045 28 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 28 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 29 S N 1.203 116.884 115.700 -0.033 0.000 2.565 29 S HA 0.640 5.110 4.470 -0.000 0.000 0.274 29 S C -0.151 174.451 174.600 0.004 0.000 1.309 29 S CA -0.260 57.982 58.200 0.070 0.000 1.043 29 S CB 2.414 65.624 63.200 0.016 0.000 0.939 29 S HN 0.165 nan 8.310 nan 0.000 0.504 30 K N 0.818 121.250 120.400 0.054 0.000 2.328 30 K HA 0.400 4.720 4.320 -0.000 0.000 0.246 30 K C -0.772 175.926 176.600 0.162 0.000 0.955 30 K CA -0.850 55.336 56.287 -0.168 0.000 0.817 30 K CB 1.780 34.084 32.500 -0.327 0.000 1.208 30 K HN 0.662 nan 8.250 nan 0.000 0.432 31 K N 3.539 124.213 120.400 0.457 0.000 2.284 31 K HA 0.194 4.514 4.320 -0.000 0.000 0.287 31 K C -0.636 176.112 176.600 0.247 0.000 1.081 31 K CA -0.401 56.061 56.287 0.291 0.000 0.910 31 K CB 0.381 33.010 32.500 0.216 0.000 1.088 31 K HN 0.433 nan 8.250 nan 0.000 0.478 32 I N 5.310 126.007 120.570 0.213 0.000 2.331 32 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 32 I C -0.082 176.184 176.117 0.249 0.000 0.998 32 I CA -0.883 60.553 61.300 0.227 0.000 1.267 32 I CB 1.201 39.338 38.000 0.229 0.000 1.386 32 I HN 0.278 nan 8.210 nan 0.000 0.476 33 V N 5.223 125.218 119.914 0.134 0.000 2.435 33 V HA 0.708 4.828 4.120 -0.000 0.000 0.290 33 V C 0.606 176.679 176.094 -0.035 0.000 1.030 33 V CA -0.521 61.782 62.300 0.005 0.000 0.881 33 V CB 1.762 33.558 31.823 -0.044 0.000 0.983 33 V HN 0.940 nan 8.190 nan 0.000 0.445 34 G N 2.935 111.606 108.800 -0.215 0.000 2.415 34 G HA2 0.609 4.569 3.960 -0.000 0.000 0.327 34 G HA3 0.609 4.569 3.960 -0.000 0.000 0.327 34 G C -1.201 173.258 174.900 -0.735 0.000 1.182 34 G CA -0.467 44.297 45.100 -0.560 0.000 0.924 34 G HN 0.546 nan 8.290 nan 0.000 0.470 35 V N 2.675 122.071 119.914 -0.863 0.000 2.349 35 V HA 0.534 4.654 4.120 -0.000 0.000 0.284 35 V C -0.763 174.983 176.094 -0.581 0.000 1.014 35 V CA -0.438 61.547 62.300 -0.524 0.000 0.826 35 V CB -0.019 31.662 31.823 -0.237 0.000 1.009 35 V HN 0.627 nan 8.190 nan 0.000 0.431 36 F N 2.713 122.658 119.950 -0.008 0.000 2.631 36 F HA 0.650 5.177 4.527 -0.000 0.000 0.328 36 F C -0.024 175.716 175.800 -0.099 0.000 1.067 36 F CA -1.444 56.503 58.000 -0.089 0.000 0.969 36 F CB 1.562 40.409 39.000 -0.255 0.000 1.332 36 F HN 0.549 nan 8.300 nan 0.000 0.490 37 Y N 0.170 120.551 120.300 0.135 0.000 2.397 37 Y HA 0.366 4.916 4.550 -0.000 0.000 0.335 37 Y C -0.158 175.663 175.900 -0.132 0.000 1.213 37 Y CA -1.461 56.513 58.100 -0.210 0.000 1.391 37 Y CB 0.238 38.639 38.460 -0.098 0.000 1.293 37 Y HN 0.447 nan 8.280 nan 0.000 0.557 38 K N 1.957 122.345 120.400 -0.020 0.000 2.249 38 K HA 0.588 4.908 4.320 -0.000 0.000 0.280 38 K C 0.071 176.724 176.600 0.088 0.000 1.033 38 K CA 0.124 56.409 56.287 -0.003 0.000 0.946 38 K CB 0.911 33.398 32.500 -0.022 0.000 1.005 38 K HN 0.951 nan 8.250 nan 0.000 0.469 39 A N 3.762 126.613 122.820 0.052 0.000 2.127 39 A HA 0.106 4.426 4.320 -0.000 0.000 0.204 39 A C 0.575 178.284 177.584 0.207 0.000 1.243 39 A CA 0.256 52.384 52.037 0.152 0.000 0.887 39 A CB -0.348 18.631 19.000 -0.034 0.000 0.933 39 A HN 1.024 nan 8.150 nan 0.000 0.479 40 N N 0.326 119.077 118.700 0.085 0.000 1.241 40 N HA -0.268 4.472 4.740 -0.000 0.000 0.135 40 N C 1.165 176.698 175.510 0.037 0.000 0.723 40 N CA 2.073 55.156 53.050 0.055 0.000 0.950 40 N CB -0.950 37.574 38.487 0.061 0.000 1.215 40 N HN 0.658 nan 8.380 nan 0.000 0.520 41 E N 0.932 121.119 120.200 -0.021 0.000 2.333 41 E HA -0.173 4.176 4.350 -0.000 0.000 0.198 41 E C 1.600 178.139 176.600 -0.103 0.000 1.007 41 E CA 1.478 57.813 56.400 -0.107 0.000 0.845 41 E CB -0.512 29.059 29.700 -0.215 0.000 0.766 41 E HN 0.788 nan 8.360 nan 0.000 0.507 42 Y N 1.135 121.501 120.300 0.109 0.000 2.457 42 Y HA 0.146 4.696 4.550 -0.000 0.000 0.292 42 Y C 2.768 178.852 175.900 0.308 0.000 1.125 42 Y CA 0.674 58.901 58.100 0.211 0.000 1.254 42 Y CB -0.288 38.348 38.460 0.293 0.000 1.012 42 Y HN 0.159 nan 8.280 nan 0.000 0.555 43 A N -0.673 122.289 122.820 0.238 0.000 1.948 43 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 43 A C 2.280 179.959 177.584 0.157 0.000 1.177 43 A CA 2.368 54.422 52.037 0.027 0.000 0.636 43 A CB -1.135 17.786 19.000 -0.131 0.000 0.815 43 A HN 0.358 nan 8.150 nan 0.000 0.449 44 T N -1.328 113.299 114.554 0.121 0.000 3.113 44 T HA 0.037 4.387 4.350 -0.000 0.000 0.256 44 T C 1.561 176.328 174.700 0.112 0.000 1.131 44 T CA 1.020 63.173 62.100 0.089 0.000 1.074 44 T CB -0.327 68.564 68.868 0.038 0.000 0.944 44 T HN 0.547 nan 8.240 nan 0.000 0.516 45 K N 1.149 121.649 120.400 0.166 0.000 2.439 45 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 45 K C 0.610 177.262 176.600 0.086 0.000 1.041 45 K CA 0.348 56.705 56.287 0.116 0.000 0.970 45 K CB 0.171 32.751 32.500 0.134 0.000 0.773 45 K HN 0.145 nan 8.250 nan 0.000 0.479 46 N N -0.545 118.230 118.700 0.125 0.000 2.425 46 N HA 0.108 4.848 4.740 -0.000 0.000 0.289 46 N C -2.487 173.082 175.510 0.098 0.000 1.074 46 N CA -1.576 51.515 53.050 0.069 0.000 0.905 46 N CB 1.893 40.377 38.487 -0.004 0.000 1.586 46 N HN -0.273 nan 8.380 nan 0.000 0.490 47 P HA -0.013 nan 4.420 nan 0.000 0.222 47 P C 0.099 177.418 177.300 0.031 0.000 1.147 47 P CA 1.019 64.139 63.100 0.035 0.000 0.790 47 P CB 0.467 32.174 31.700 0.012 0.000 0.780 48 N N -0.935 117.784 118.700 0.031 0.000 2.273 48 N HA 0.074 4.814 4.740 -0.000 0.000 0.231 48 N C -0.169 175.380 175.510 0.064 0.000 1.134 48 N CA -0.283 52.773 53.050 0.009 0.000 0.856 48 N CB -0.382 38.085 38.487 -0.033 0.000 1.068 48 N HN 0.248 nan 8.380 nan 0.000 0.510 49 F N 2.028 121.932 119.950 -0.077 0.000 2.659 49 F HA 0.157 4.684 4.527 -0.000 0.000 0.360 49 F C 0.853 176.583 175.800 -0.117 0.000 1.218 49 F CA -0.380 57.574 58.000 -0.077 0.000 1.317 49 F CB -0.018 38.967 39.000 -0.025 0.000 1.697 49 F HN -0.017 nan 8.300 nan 0.000 0.637 50 L N 2.465 123.715 121.223 0.044 0.000 2.418 50 L HA 0.015 4.355 4.340 -0.000 0.000 0.218 50 L C 2.445 179.144 176.870 -0.285 0.000 1.125 50 L CA 0.747 55.498 54.840 -0.148 0.000 0.835 50 L CB -0.410 41.544 42.059 -0.175 0.000 0.953 50 L HN 0.562 nan 8.230 nan 0.000 0.454 51 G N -0.227 108.459 108.800 -0.190 0.000 2.650 51 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.214 51 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.214 51 G C 0.763 175.198 174.900 -0.774 0.000 1.136 51 G CA 0.264 45.182 45.100 -0.303 0.000 0.789 51 G HN 0.482 nan 8.290 nan 0.000 0.536 52 C N -1.849 116.975 119.300 -0.794 0.000 2.347 52 C HA 0.606 5.066 4.460 -0.000 0.000 0.366 52 C C 1.961 176.672 174.990 -0.465 0.000 1.241 52 C CA -0.689 57.830 59.018 -0.831 0.000 2.360 52 C CB 1.123 28.332 27.740 -0.885 0.000 2.290 52 C HN 0.045 nan 8.230 nan 0.000 0.587 53 V N 1.561 121.340 119.914 -0.224 0.000 2.324 53 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 53 V C 2.650 178.690 176.094 -0.091 0.000 1.060 53 V CA 2.676 64.956 62.300 -0.033 0.000 1.042 53 V CB -0.989 30.809 31.823 -0.042 0.000 0.650 53 V HN 0.951 nan 8.190 nan 0.000 0.450 54 E N 0.416 120.521 120.200 -0.159 0.000 2.077 54 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 54 E C 1.992 178.524 176.600 -0.113 0.000 0.989 54 E CA 1.475 57.799 56.400 -0.127 0.000 0.800 54 E CB -0.276 29.343 29.700 -0.134 0.000 0.746 54 E HN 0.574 nan 8.360 nan 0.000 0.452 55 N N -0.567 118.028 118.700 -0.176 0.000 2.388 55 N HA 0.141 4.881 4.740 -0.000 0.000 0.176 55 N C 0.036 175.488 175.510 -0.097 0.000 1.062 55 N CA 0.857 53.827 53.050 -0.133 0.000 0.895 55 N CB 0.459 38.840 38.487 -0.176 0.000 1.018 55 N HN 0.105 nan 8.380 nan 0.000 0.456 56 A N 1.365 124.089 122.820 -0.161 0.000 2.511 56 A HA -0.209 4.111 4.320 -0.000 0.000 0.297 56 A C 0.814 178.396 177.584 -0.003 0.000 1.476 56 A CA 0.910 52.913 52.037 -0.058 0.000 0.757 56 A CB -2.305 16.796 19.000 0.169 0.000 1.072 56 A HN 0.491 nan 8.150 nan 0.000 0.413 57 L N -4.044 117.043 121.223 -0.228 0.000 4.884 57 L HA -0.319 4.021 4.340 -0.000 0.000 0.430 57 L C 1.746 178.575 176.870 -0.068 0.000 1.087 57 L CA 0.874 55.627 54.840 -0.144 0.000 1.033 57 L CB -1.999 40.017 42.059 -0.072 0.000 2.030 57 L HN 2.409 nan 8.230 nan 0.000 0.762 58 G N 0.432 109.218 108.800 -0.022 0.000 2.179 58 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 58 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 58 G C 0.546 175.472 174.900 0.043 0.000 0.977 58 G CA 0.654 45.751 45.100 -0.004 0.000 0.641 58 G HN 0.875 nan 8.290 nan 0.000 0.533 59 I N -2.162 118.465 120.570 0.096 0.000 3.956 59 I HA 0.436 4.606 4.170 -0.000 0.000 0.333 59 I C 2.035 178.267 176.117 0.193 0.000 1.302 59 I CA 0.563 61.935 61.300 0.120 0.000 1.122 59 I CB -0.069 37.953 38.000 0.036 0.000 1.013 59 I HN 0.135 nan 8.210 nan 0.000 0.405 60 R N 1.967 122.623 120.500 0.260 0.000 2.097 60 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 60 R C 1.650 178.077 176.300 0.212 0.000 1.135 60 R CA 2.738 59.030 56.100 0.321 0.000 0.934 60 R CB -0.240 30.268 30.300 0.346 0.000 0.846 60 R HN 0.342 nan 8.270 nan 0.000 0.431 61 D N -0.648 119.861 120.400 0.182 0.000 2.117 61 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 61 D C 1.404 177.798 176.300 0.157 0.000 0.987 61 D CA 1.181 55.264 54.000 0.139 0.000 0.829 61 D CB -0.509 40.360 40.800 0.115 0.000 0.961 61 D HN 0.406 nan 8.370 nan 0.000 0.460 62 W N 1.417 122.728 121.300 0.018 0.000 2.338 62 W HA -0.138 4.522 4.660 -0.000 0.000 0.304 62 W C 2.014 178.547 176.519 0.023 0.000 1.212 62 W CA 1.248 58.604 57.345 0.018 0.000 1.264 62 W CB -0.414 29.061 29.460 0.026 0.000 1.142 62 W HN -0.066 nan 8.180 nan 0.000 0.512 63 L N 0.065 121.367 121.223 0.131 0.000 2.027 63 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 63 L C 2.456 179.261 176.870 -0.109 0.000 1.074 63 L CA 1.818 56.646 54.840 -0.020 0.000 0.745 63 L CB -0.884 41.204 42.059 0.048 0.000 0.898 63 L HN -0.018 nan 8.230 nan 0.000 0.433 64 E N -0.302 119.883 120.200 -0.024 0.000 2.204 64 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 64 E C 2.246 178.763 176.600 -0.138 0.000 0.989 64 E CA 1.276 57.648 56.400 -0.046 0.000 0.824 64 E CB -0.013 29.704 29.700 0.028 0.000 0.756 64 E HN 0.490 nan 8.360 nan 0.000 0.477 65 S N 0.782 116.391 115.700 -0.152 0.000 2.419 65 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 65 S C 1.725 176.145 174.600 -0.300 0.000 1.016 65 S CA 0.986 59.076 58.200 -0.184 0.000 0.974 65 S CB -0.155 62.959 63.200 -0.144 0.000 0.786 65 S HN 0.246 nan 8.310 nan 0.000 0.492 66 Q N 0.397 119.914 119.800 -0.471 0.000 2.403 66 Q HA 0.352 4.692 4.340 -0.000 0.000 0.203 66 Q C 1.300 176.849 176.000 -0.752 0.000 0.932 66 Q CA 0.273 55.681 55.803 -0.657 0.000 0.945 66 Q CB 0.205 28.394 28.738 -0.915 0.000 1.045 66 Q HN 0.791 nan 8.270 nan 0.000 0.511 67 G N 0.550 109.037 108.800 -0.520 0.000 2.176 67 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.232 67 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.232 67 G C -0.118 174.621 174.900 -0.269 0.000 0.986 67 G CA -0.391 44.494 45.100 -0.358 0.000 0.643 67 G HN 0.343 nan 8.290 nan 0.000 0.522 68 H N 0.296 119.278 119.070 -0.148 0.000 2.547 68 H HA 0.548 5.104 4.556 -0.000 0.000 0.362 68 H C 0.533 175.863 175.328 0.004 0.000 1.181 68 H CA 0.152 56.151 56.048 -0.081 0.000 1.376 68 H CB 0.938 30.638 29.762 -0.103 0.000 1.488 68 H HN 0.492 nan 8.280 nan 0.000 0.583 69 Q N 1.089 121.009 119.800 0.200 0.000 2.230 69 Q HA 0.219 4.559 4.340 -0.000 0.000 0.253 69 Q C -1.553 174.598 176.000 0.252 0.000 0.919 69 Q CA -0.700 55.207 55.803 0.174 0.000 0.908 69 Q CB 0.792 29.611 28.738 0.135 0.000 1.245 69 Q HN 0.546 nan 8.270 nan 0.000 0.437 70 Y N 5.511 125.850 120.300 0.065 0.000 2.363 70 Y HA 0.359 4.909 4.550 -0.000 0.000 0.325 70 Y C -1.419 174.478 175.900 -0.005 0.000 0.984 70 Y CA -1.453 56.681 58.100 0.056 0.000 1.248 70 Y CB 0.809 39.331 38.460 0.103 0.000 1.116 70 Y HN 0.532 nan 8.280 nan 0.000 0.470 71 I N 7.764 128.281 120.570 -0.088 0.000 2.307 71 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 71 I C -0.547 175.350 176.117 -0.366 0.000 1.021 71 I CA -0.743 60.393 61.300 -0.273 0.000 1.224 71 I CB 0.939 38.662 38.000 -0.461 0.000 1.376 71 I HN 0.217 nan 8.210 nan 0.000 0.470 72 V N 5.470 125.154 119.914 -0.383 0.000 2.495 72 V HA 0.700 4.820 4.120 -0.000 0.000 0.298 72 V C 0.145 176.109 176.094 -0.217 0.000 1.031 72 V CA -0.342 61.733 62.300 -0.375 0.000 0.871 72 V CB 2.038 33.611 31.823 -0.416 0.000 0.988 72 V HN 0.862 nan 8.190 nan 0.000 0.432 73 T N 1.219 115.659 114.554 -0.190 0.000 2.853 73 T HA 0.314 4.664 4.350 -0.000 0.000 0.311 73 T C -0.348 174.320 174.700 -0.053 0.000 1.307 73 T CA -0.157 61.888 62.100 -0.093 0.000 1.019 73 T CB 2.004 70.841 68.868 -0.051 0.000 1.264 73 T HN 0.880 nan 8.240 nan 0.000 0.497 74 D N 1.022 121.425 120.400 0.005 0.000 2.369 74 D HA 0.110 4.750 4.640 -0.000 0.000 0.211 74 D C 0.020 176.441 176.300 0.201 0.000 1.077 74 D CA -0.125 53.927 54.000 0.087 0.000 0.842 74 D CB 0.295 41.056 40.800 -0.065 0.000 0.947 74 D HN 0.419 nan 8.370 nan 0.000 0.509 75 D N 1.393 121.853 120.400 0.099 0.000 2.479 75 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 75 D C 0.822 177.162 176.300 0.066 0.000 1.131 75 D CA -0.276 53.778 54.000 0.089 0.000 0.916 75 D CB 0.628 41.462 40.800 0.058 0.000 1.022 75 D HN 0.238 nan 8.370 nan 0.000 0.515 76 K N 1.457 121.895 120.400 0.063 0.000 2.438 76 K HA 0.241 4.561 4.320 -0.000 0.000 0.206 76 K C 0.071 176.688 176.600 0.028 0.000 1.081 76 K CA -0.416 55.881 56.287 0.017 0.000 1.053 76 K CB 0.680 33.144 32.500 -0.060 0.000 0.908 76 K HN -0.021 nan 8.250 nan 0.000 0.556 77 E N 1.311 121.537 120.200 0.044 0.000 2.175 77 E HA 0.508 4.858 4.350 -0.000 0.000 0.278 77 E C -0.111 176.514 176.600 0.042 0.000 0.969 77 E CA 0.664 57.096 56.400 0.053 0.000 0.796 77 E CB 1.584 31.319 29.700 0.058 0.000 1.104 77 E HN 0.444 nan 8.360 nan 0.000 0.395 78 G N 4.549 113.372 108.800 0.039 0.000 2.756 78 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.678 78 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.678 78 G C -1.752 173.160 174.900 0.019 0.000 1.349 78 G CA -0.420 44.695 45.100 0.025 0.000 0.847 78 G HN 0.512 nan 8.290 nan 0.000 0.548 79 P HA 0.070 nan 4.420 nan 0.000 0.226 79 P C 0.478 177.778 177.300 0.000 0.000 1.153 79 P CA 1.611 64.714 63.100 0.004 0.000 0.777 79 P CB 0.166 31.867 31.700 0.001 0.000 0.794 80 D N -0.726 119.676 120.400 0.004 0.000 2.431 80 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 80 D C 0.924 177.227 176.300 0.005 0.000 1.130 80 D CA -0.021 53.979 54.000 0.001 0.000 0.834 80 D CB -0.218 40.584 40.800 0.003 0.000 0.985 80 D HN 0.275 nan 8.370 nan 0.000 0.504 81 C N 0.328 119.636 119.300 0.013 0.000 2.639 81 C HA 0.290 4.750 4.460 -0.000 0.000 0.360 81 C C 2.275 177.279 174.990 0.023 0.000 1.351 81 C CA -0.585 58.447 59.018 0.023 0.000 2.408 81 C CB 1.772 29.532 27.740 0.033 0.000 2.517 81 C HN 0.083 nan 8.230 nan 0.000 0.696 82 E N 0.262 120.488 120.200 0.042 0.000 2.077 82 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 82 E C 1.678 178.351 176.600 0.123 0.000 0.989 82 E CA 1.661 58.106 56.400 0.075 0.000 0.800 82 E CB -0.356 29.399 29.700 0.091 0.000 0.746 82 E HN 0.744 nan 8.360 nan 0.000 0.452 83 L N 1.094 122.371 121.223 0.089 0.000 2.012 83 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 83 L C 2.158 179.067 176.870 0.065 0.000 1.073 83 L CA 2.309 57.203 54.840 0.089 0.000 0.748 83 L CB -0.905 41.174 42.059 0.033 0.000 0.891 83 L HN 0.139 nan 8.230 nan 0.000 0.431 84 E N -0.105 120.108 120.200 0.023 0.000 2.160 84 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 84 E C 2.114 178.681 176.600 -0.056 0.000 0.991 84 E CA 1.462 57.858 56.400 -0.007 0.000 0.810 84 E CB -0.119 29.578 29.700 -0.005 0.000 0.742 84 E HN 0.525 nan 8.360 nan 0.000 0.466 85 K N -0.806 119.520 120.400 -0.123 0.000 2.147 85 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 85 K C 1.754 178.115 176.600 -0.399 0.000 1.049 85 K CA 1.320 57.431 56.287 -0.294 0.000 0.936 85 K CB -0.150 32.062 32.500 -0.481 0.000 0.722 85 K HN 0.384 nan 8.250 nan 0.000 0.446 86 H N -0.155 118.908 119.070 -0.011 0.000 2.595 86 H HA 0.149 4.705 4.556 -0.000 0.000 0.265 86 H C 2.055 177.370 175.328 -0.021 0.000 0.953 86 H CA 0.226 56.266 56.048 -0.013 0.000 1.197 86 H CB 0.193 29.949 29.762 -0.011 0.000 1.438 86 H HN 0.102 nan 8.280 nan 0.000 0.531 87 I N 1.529 122.125 120.570 0.044 0.000 2.194 87 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 87 I C -0.570 175.544 176.117 -0.005 0.000 1.093 87 I CA 1.334 62.645 61.300 0.018 0.000 1.355 87 I CB -0.960 37.045 38.000 0.009 0.000 1.046 87 I HN 0.169 nan 8.210 nan 0.000 0.413 88 P HA -0.149 nan 4.420 nan 0.000 0.218 88 P C 0.400 177.675 177.300 -0.041 0.000 1.148 88 P CA 1.578 64.662 63.100 -0.027 0.000 0.822 88 P CB -0.117 31.565 31.700 -0.030 0.000 0.784 89 D N -2.588 117.787 120.400 -0.041 0.000 2.500 89 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 89 D C 0.404 176.592 176.300 -0.188 0.000 1.159 89 D CA -0.311 53.633 54.000 -0.094 0.000 0.828 89 D CB -1.109 39.665 40.800 -0.043 0.000 1.039 89 D HN 0.045 nan 8.370 nan 0.000 0.512 90 L N -1.256 119.905 121.223 -0.104 0.000 2.452 90 L HA 0.442 4.782 4.340 -0.000 0.000 0.267 90 L C 0.668 177.411 176.870 -0.212 0.000 1.188 90 L CA 0.144 54.931 54.840 -0.088 0.000 0.821 90 L CB 0.318 42.389 42.059 0.020 0.000 1.102 90 L HN -0.202 nan 8.230 nan 0.000 0.470 91 H N 0.423 119.536 119.070 0.072 0.000 2.557 91 H HA 0.448 5.004 4.556 -0.000 0.000 0.281 91 H C -0.412 174.953 175.328 0.061 0.000 0.990 91 H CA 0.470 56.567 56.048 0.082 0.000 1.278 91 H CB 0.710 30.538 29.762 0.111 0.000 1.451 91 H HN 0.372 nan 8.280 nan 0.000 0.516 92 V N 1.633 121.639 119.914 0.153 0.000 2.686 92 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 92 V C -1.387 174.732 176.094 0.042 0.000 1.065 92 V CA -0.933 61.400 62.300 0.055 0.000 0.894 92 V CB 2.684 34.523 31.823 0.026 0.000 1.004 92 V HN 0.031 nan 8.190 nan 0.000 0.424 93 L N 6.298 127.524 121.223 0.005 0.000 2.316 93 L HA 0.653 4.993 4.340 -0.000 0.000 0.280 93 L C -0.613 176.248 176.870 -0.016 0.000 1.006 93 L CA 0.029 54.865 54.840 -0.006 0.000 0.836 93 L CB 1.114 43.165 42.059 -0.014 0.000 1.221 93 L HN 0.565 nan 8.230 nan 0.000 0.418 94 I N 4.694 125.257 120.570 -0.010 0.000 2.312 94 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 94 I C 0.474 176.541 176.117 -0.083 0.000 1.031 94 I CA -0.152 61.156 61.300 0.013 0.000 1.293 94 I CB 1.069 39.159 38.000 0.150 0.000 1.403 94 I HN 0.789 nan 8.210 nan 0.000 0.484 95 S N 3.773 119.469 115.700 -0.006 0.000 2.759 95 S HA 0.730 5.200 4.470 -0.000 0.000 0.310 95 S C -0.345 174.271 174.600 0.027 0.000 1.123 95 S CA -0.679 57.499 58.200 -0.037 0.000 0.959 95 S CB 2.406 65.653 63.200 0.079 0.000 1.172 95 S HN 0.564 nan 8.310 nan 0.000 0.539 96 T N 0.666 115.175 114.554 -0.075 0.000 3.105 96 T HA 0.524 4.874 4.350 -0.000 0.000 0.321 96 T C -2.598 171.858 174.700 -0.407 0.000 1.135 96 T CA -1.305 60.740 62.100 -0.091 0.000 1.053 96 T CB 1.499 70.553 68.868 0.309 0.000 1.133 96 T HN 0.331 nan 8.240 nan 0.000 0.463 97 P HA 0.043 nan 4.420 nan 0.000 0.220 97 P C 0.894 177.816 177.300 -0.629 0.000 1.148 97 P CA 0.909 63.548 63.100 -0.767 0.000 0.803 97 P CB -0.035 31.218 31.700 -0.744 0.000 0.782 98 F N -2.906 116.929 119.950 -0.192 0.000 2.558 98 F HA 0.044 4.570 4.527 -0.000 0.000 0.298 98 F C 1.216 177.087 175.800 0.117 0.000 1.119 98 F CA 0.824 58.706 58.000 -0.198 0.000 1.451 98 F CB -0.965 37.937 39.000 -0.163 0.000 1.091 98 F HN 0.020 nan 8.300 nan 0.000 0.563 99 H N 0.519 119.653 119.070 0.108 0.000 2.562 99 H HA 0.288 4.844 4.556 -0.000 0.000 0.230 99 H C -2.917 172.330 175.328 -0.134 0.000 1.415 99 H CA -2.551 53.535 56.048 0.064 0.000 1.454 99 H CB 0.715 30.608 29.762 0.218 0.000 1.716 99 H HN -0.239 nan 8.280 nan 0.000 0.538 100 P HA 0.241 nan 4.420 nan 0.000 0.287 100 P C -0.237 176.617 177.300 -0.743 0.000 1.307 100 P CA -0.351 62.337 63.100 -0.688 0.000 0.777 100 P CB 1.172 32.396 31.700 -0.794 0.000 0.883 101 A N 4.832 127.397 122.820 -0.425 0.000 2.491 101 A HA 0.125 4.445 4.320 -0.000 0.000 0.261 101 A C -0.487 176.984 177.584 -0.190 0.000 1.101 101 A CA 0.021 51.905 52.037 -0.256 0.000 0.772 101 A CB -0.713 18.222 19.000 -0.108 0.000 1.043 101 A HN 0.451 nan 8.150 nan 0.000 0.501 102 Y N 2.505 122.825 120.300 0.034 0.000 2.600 102 Y HA 0.300 4.850 4.550 -0.000 0.000 0.351 102 Y C 0.353 176.270 175.900 0.027 0.000 1.042 102 Y CA -0.329 57.802 58.100 0.051 0.000 1.333 102 Y CB 0.715 39.191 38.460 0.026 0.000 1.172 102 Y HN 0.350 nan 8.280 nan 0.000 0.517 103 V N 4.494 124.492 119.914 0.139 0.000 2.223 103 V HA 0.069 4.189 4.120 -0.000 0.000 0.249 103 V C 0.644 176.771 176.094 0.055 0.000 1.233 103 V CA -0.601 61.737 62.300 0.063 0.000 1.131 103 V CB -0.942 30.888 31.823 0.012 0.000 1.298 103 V HN 0.841 nan 8.190 nan 0.000 0.498 104 T N 1.341 115.934 114.554 0.064 0.000 2.766 104 T HA 0.426 4.776 4.350 -0.000 0.000 0.295 104 T C 1.615 176.328 174.700 0.021 0.000 1.024 104 T CA 0.105 62.230 62.100 0.042 0.000 1.018 104 T CB 1.414 70.304 68.868 0.036 0.000 1.002 104 T HN 0.505 nan 8.240 nan 0.000 0.532 105 A N 0.025 122.852 122.820 0.013 0.000 1.892 105 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 105 A C 2.335 179.922 177.584 0.006 0.000 1.188 105 A CA 2.084 54.125 52.037 0.006 0.000 0.631 105 A CB -1.222 17.780 19.000 0.004 0.000 0.822 105 A HN 1.040 nan 8.150 nan 0.000 0.447 106 E N -0.485 119.720 120.200 0.007 0.000 2.077 106 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 106 E C 2.297 178.901 176.600 0.007 0.000 0.989 106 E CA 1.091 57.494 56.400 0.005 0.000 0.800 106 E CB -0.101 29.602 29.700 0.005 0.000 0.746 106 E HN 0.611 nan 8.360 nan 0.000 0.452 107 R N 0.196 120.704 120.500 0.012 0.000 2.083 107 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 107 R C 2.539 178.843 176.300 0.007 0.000 1.137 107 R CA 1.779 57.886 56.100 0.012 0.000 0.951 107 R CB -0.417 29.895 30.300 0.021 0.000 0.851 107 R HN 0.277 nan 8.270 nan 0.000 0.434 108 I N 0.947 121.520 120.570 0.006 0.000 2.194 108 I HA -0.349 3.821 4.170 -0.000 0.000 0.246 108 I C 2.624 178.742 176.117 0.001 0.000 1.093 108 I CA 1.414 62.715 61.300 0.002 0.000 1.355 108 I CB -0.295 37.705 38.000 0.000 0.000 1.046 108 I HN 0.185 nan 8.210 nan 0.000 0.413 109 K N 1.305 121.706 120.400 0.002 0.000 2.147 109 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 109 K C 1.988 178.587 176.600 -0.001 0.000 1.049 109 K CA 1.458 57.745 56.287 0.001 0.000 0.936 109 K CB 0.058 32.559 32.500 0.001 0.000 0.722 109 K HN 0.262 nan 8.250 nan 0.000 0.446 110 K N -0.226 120.173 120.400 -0.002 0.000 2.296 110 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 110 K C 0.496 177.091 176.600 -0.008 0.000 1.048 110 K CA 0.466 56.749 56.287 -0.005 0.000 0.966 110 K CB 0.320 32.816 32.500 -0.006 0.000 0.754 110 K HN 0.058 nan 8.250 nan 0.000 0.466 111 A N 2.138 124.954 122.820 -0.007 0.000 2.990 111 A HA 0.069 4.389 4.320 -0.000 0.000 0.282 111 A C 0.687 178.262 177.584 -0.015 0.000 1.688 111 A CA -0.167 51.862 52.037 -0.013 0.000 1.391 111 A CB 0.002 18.997 19.000 -0.008 0.000 1.112 111 A HN 0.023 nan 8.150 nan 0.000 0.588 112 K N 0.984 121.372 120.400 -0.020 0.000 2.152 112 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 112 K C 0.551 177.139 176.600 -0.020 0.000 1.048 112 K CA 1.296 57.573 56.287 -0.015 0.000 0.933 112 K CB -0.028 32.464 32.500 -0.014 0.000 0.721 112 K HN 0.603 nan 8.250 nan 0.000 0.447 113 N N 0.601 119.263 118.700 -0.063 0.000 2.299 113 N HA -0.008 4.732 4.740 -0.000 0.000 0.187 113 N C 0.313 175.805 175.510 -0.029 0.000 1.099 113 N CA -0.172 52.825 53.050 -0.088 0.000 0.867 113 N CB -0.006 38.270 38.487 -0.352 0.000 0.974 113 N HN 0.072 nan 8.380 nan 0.000 0.477 114 L N 1.519 122.731 121.223 -0.018 0.000 2.499 114 L HA 0.046 4.386 4.340 -0.000 0.000 0.273 114 L C 0.952 177.859 176.870 0.062 0.000 1.195 114 L CA 0.806 55.658 54.840 0.020 0.000 0.882 114 L CB 0.609 42.672 42.059 0.006 0.000 1.133 114 L HN -0.107 nan 8.230 nan 0.000 0.483 115 K N 4.421 124.879 120.400 0.097 0.000 2.474 115 K HA 0.300 4.620 4.320 -0.000 0.000 0.202 115 K C -0.858 175.781 176.600 0.065 0.000 1.248 115 K CA -0.075 56.280 56.287 0.113 0.000 0.946 115 K CB 0.680 33.309 32.500 0.215 0.000 1.102 115 K HN 0.480 nan 8.250 nan 0.000 0.541 116 L N 1.470 122.693 121.223 0.000 0.000 2.438 116 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 116 L C -1.678 175.152 176.870 -0.067 0.000 0.972 116 L CA -0.534 54.255 54.840 -0.085 0.000 0.831 116 L CB 1.571 43.403 42.059 -0.379 0.000 1.273 116 L HN -0.084 nan 8.230 nan 0.000 0.405 117 L N 6.289 127.488 121.223 -0.040 0.000 2.295 117 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 117 L C -0.830 176.010 176.870 -0.051 0.000 1.018 117 L CA -0.304 54.510 54.840 -0.043 0.000 0.841 117 L CB 1.289 43.319 42.059 -0.047 0.000 1.218 117 L HN 0.497 nan 8.230 nan 0.000 0.424 118 L N 3.014 124.200 121.223 -0.062 0.000 2.295 118 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 118 L C 0.029 176.886 176.870 -0.021 0.000 1.035 118 L CA -0.396 54.399 54.840 -0.075 0.000 0.806 118 L CB 1.850 43.837 42.059 -0.119 0.000 1.214 118 L HN 0.487 nan 8.230 nan 0.000 0.426 119 T N 2.589 117.128 114.554 -0.025 0.000 2.738 119 T HA 0.352 4.702 4.350 -0.000 0.000 0.298 119 T C 0.396 175.073 174.700 -0.038 0.000 0.962 119 T CA -0.426 61.679 62.100 0.008 0.000 0.972 119 T CB 1.134 70.020 68.868 0.031 0.000 0.928 119 T HN 0.643 nan 8.240 nan 0.000 0.474 120 A N 3.628 126.436 122.820 -0.020 0.000 2.805 120 A HA 0.684 5.004 4.320 -0.000 0.000 0.301 120 A C 1.098 178.364 177.584 -0.528 0.000 1.557 120 A CA 0.237 52.219 52.037 -0.092 0.000 1.254 120 A CB -0.970 18.119 19.000 0.149 0.000 1.114 120 A HN 1.223 nan 8.150 nan 0.000 0.553 121 G N 0.524 109.075 108.800 -0.415 0.000 2.291 121 G HA2 0.235 4.195 3.960 -0.000 0.000 0.249 121 G HA3 0.235 4.195 3.960 -0.000 0.000 0.249 121 G C -1.149 173.688 174.900 -0.104 0.000 1.340 121 G CA -0.507 44.379 45.100 -0.356 0.000 1.017 121 G HN 0.741 nan 8.290 nan 0.000 0.470 122 I N 1.094 121.632 120.570 -0.053 0.000 2.533 122 I HA 0.635 4.805 4.170 -0.000 0.000 0.290 122 I C 0.352 176.498 176.117 0.047 0.000 1.056 122 I CA 0.104 61.419 61.300 0.026 0.000 1.057 122 I CB 1.993 40.034 38.000 0.068 0.000 1.240 122 I HN 2.037 nan 8.210 nan 0.000 0.423 123 G N 3.181 112.050 108.800 0.114 0.000 3.353 123 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.682 123 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.682 123 G C -0.305 174.717 174.900 0.203 0.000 1.192 123 G CA -0.663 44.551 45.100 0.190 0.000 1.111 123 G HN 0.553 nan 8.290 nan 0.000 0.493 124 S N 0.746 116.534 115.700 0.148 0.000 2.601 124 S HA 0.167 4.637 4.470 -0.000 0.000 0.244 124 S C 1.529 176.021 174.600 -0.181 0.000 1.001 124 S CA 0.433 58.579 58.200 -0.091 0.000 0.984 124 S CB 0.225 63.309 63.200 -0.194 0.000 0.842 124 S HN 0.900 nan 8.310 nan 0.000 0.474 125 D N 1.168 121.627 120.400 0.097 0.000 2.378 125 D HA -0.196 4.444 4.640 -0.000 0.000 0.222 125 D C 1.574 177.945 176.300 0.118 0.000 0.980 125 D CA 0.792 54.871 54.000 0.132 0.000 0.907 125 D CB -0.377 40.566 40.800 0.238 0.000 0.899 125 D HN 0.601 nan 8.370 nan 0.000 0.527 126 H N 0.052 119.177 119.070 0.092 0.000 2.555 126 H HA 0.076 4.632 4.556 -0.000 0.000 0.269 126 H C 0.399 175.794 175.328 0.112 0.000 0.988 126 H CA -0.083 56.045 56.048 0.133 0.000 1.178 126 H CB -0.175 29.552 29.762 -0.058 0.000 1.373 126 H HN 0.168 nan 8.280 nan 0.000 0.588 127 I N 2.535 122.936 120.570 -0.281 0.000 2.440 127 I HA 0.023 4.193 4.170 -0.000 0.000 0.294 127 I C 0.627 176.712 176.117 -0.053 0.000 0.995 127 I CA -1.122 60.079 61.300 -0.165 0.000 1.306 127 I CB 1.089 38.944 38.000 -0.242 0.000 1.407 127 I HN 0.026 nan 8.210 nan 0.000 0.501 128 D N 5.999 126.392 120.400 -0.013 0.000 2.398 128 D HA 0.058 4.698 4.640 -0.000 0.000 0.250 128 D C 1.116 177.399 176.300 -0.029 0.000 1.287 128 D CA 0.129 54.127 54.000 -0.004 0.000 0.992 128 D CB 0.460 41.264 40.800 0.007 0.000 1.071 128 D HN 0.416 nan 8.370 nan 0.000 0.514 129 L N 2.692 123.892 121.223 -0.040 0.000 2.141 129 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 129 L C 2.459 179.308 176.870 -0.036 0.000 1.094 129 L CA 0.777 55.580 54.840 -0.062 0.000 0.763 129 L CB -0.184 41.816 42.059 -0.099 0.000 0.908 129 L HN 0.409 nan 8.230 nan 0.000 0.437 130 Q N -0.119 119.672 119.800 -0.014 0.000 2.046 130 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 130 Q C 2.493 178.488 176.000 -0.007 0.000 0.975 130 Q CA 1.619 57.419 55.803 -0.006 0.000 0.836 130 Q CB -0.234 28.506 28.738 0.004 0.000 0.896 130 Q HN 0.566 nan 8.270 nan 0.000 0.428 131 A N 1.051 123.867 122.820 -0.007 0.000 1.972 131 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 131 A C 2.265 179.843 177.584 -0.010 0.000 1.169 131 A CA 1.519 53.552 52.037 -0.006 0.000 0.635 131 A CB -0.600 18.398 19.000 -0.003 0.000 0.810 131 A HN 0.391 nan 8.150 nan 0.000 0.446 132 A N -0.099 122.710 122.820 -0.019 0.000 1.898 132 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 132 A C 2.500 180.075 177.584 -0.015 0.000 1.181 132 A CA 1.917 53.941 52.037 -0.020 0.000 0.620 132 A CB -0.981 17.997 19.000 -0.036 0.000 0.819 132 A HN 0.992 nan 8.150 nan 0.000 0.442 133 A N -0.016 122.793 122.820 -0.019 0.000 1.877 133 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 133 A C 2.499 180.078 177.584 -0.009 0.000 1.186 133 A CA 2.113 54.142 52.037 -0.015 0.000 0.620 133 A CB -1.059 17.931 19.000 -0.016 0.000 0.822 133 A HN 1.093 nan 8.150 nan 0.000 0.443 134 A N -0.419 122.397 122.820 -0.006 0.000 1.972 134 A HA 0.196 4.516 4.320 -0.000 0.000 0.219 134 A C 2.290 179.873 177.584 -0.002 0.000 1.169 134 A CA 1.878 53.913 52.037 -0.003 0.000 0.635 134 A CB -0.716 18.282 19.000 -0.002 0.000 0.810 134 A HN 1.092 nan 8.150 nan 0.000 0.446 135 A N -1.944 120.875 122.820 -0.001 0.000 2.208 135 A HA 0.411 4.731 4.320 -0.000 0.000 0.209 135 A C 1.771 179.359 177.584 0.006 0.000 1.161 135 A CA 1.194 53.232 52.037 0.003 0.000 0.782 135 A CB -0.804 18.198 19.000 0.004 0.000 0.816 135 A HN 1.879 nan 8.150 nan 0.000 0.477 136 G N -1.010 107.791 108.800 0.003 0.000 2.137 136 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.237 136 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.237 136 G C -0.018 174.890 174.900 0.013 0.000 1.002 136 G CA 0.237 45.340 45.100 0.005 0.000 0.702 136 G HN 0.458 nan 8.290 nan 0.000 0.515 137 L N 1.064 122.294 121.223 0.012 0.000 2.350 137 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 137 L C 0.859 177.745 176.870 0.027 0.000 1.099 137 L CA -0.574 54.278 54.840 0.021 0.000 0.808 137 L CB 1.101 43.166 42.059 0.010 0.000 1.149 137 L HN 0.085 nan 8.230 nan 0.000 0.442 138 T N 2.420 117.005 114.554 0.052 0.000 2.832 138 T HA 0.357 4.707 4.350 -0.000 0.000 0.296 138 T C -0.048 174.702 174.700 0.084 0.000 0.968 138 T CA -0.302 61.854 62.100 0.094 0.000 1.107 138 T CB 1.155 70.108 68.868 0.141 0.000 0.916 138 T HN 0.252 nan 8.240 nan 0.000 0.517 139 V N 2.696 122.664 119.914 0.091 0.000 2.443 139 V HA 0.791 4.911 4.120 -0.000 0.000 0.293 139 V C -0.041 176.093 176.094 0.067 0.000 1.021 139 V CA -0.776 61.541 62.300 0.028 0.000 0.848 139 V CB 1.238 33.030 31.823 -0.052 0.000 0.998 139 V HN 1.103 nan 8.190 nan 0.000 0.424 140 A N 4.646 127.483 122.820 0.029 0.000 2.515 140 A HA 1.019 5.339 4.320 -0.000 0.000 0.296 140 A C -0.728 176.805 177.584 -0.085 0.000 1.094 140 A CA -0.637 51.388 52.037 -0.020 0.000 0.718 140 A CB 2.055 21.037 19.000 -0.030 0.000 1.307 140 A HN 0.911 nan 8.150 nan 0.000 0.408 141 E N -0.469 119.678 120.200 -0.089 0.000 2.446 141 E HA 0.591 4.941 4.350 -0.000 0.000 0.276 141 E C -1.523 175.033 176.600 -0.072 0.000 0.969 141 E CA -1.025 55.335 56.400 -0.067 0.000 0.800 141 E CB 1.685 31.377 29.700 -0.015 0.000 1.341 141 E HN 0.257 nan 8.360 nan 0.000 0.460 142 V N 1.878 121.766 119.914 -0.042 0.000 2.162 142 V HA 0.128 4.248 4.120 -0.000 0.000 0.255 142 V C 0.009 176.115 176.094 0.019 0.000 1.304 142 V CA -0.394 61.894 62.300 -0.019 0.000 1.198 142 V CB -0.368 31.474 31.823 0.030 0.000 1.333 142 V HN 0.665 nan 8.190 nan 0.000 0.493 143 T N 3.183 117.744 114.554 0.012 0.000 2.905 143 T HA 0.301 4.651 4.350 -0.000 0.000 0.299 143 T C 1.460 176.182 174.700 0.037 0.000 1.024 143 T CA 1.418 63.538 62.100 0.035 0.000 1.151 143 T CB 0.522 69.413 68.868 0.037 0.000 0.987 143 T HN 1.197 nan 8.240 nan 0.000 0.535 144 G N 2.546 111.373 108.800 0.046 0.000 2.184 144 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.264 144 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.264 144 G C 1.287 176.220 174.900 0.055 0.000 0.975 144 G CA 0.938 46.063 45.100 0.043 0.000 0.642 144 G HN 1.018 nan 8.290 nan 0.000 0.536 145 S N 0.480 116.227 115.700 0.078 0.000 2.428 145 S HA -0.022 4.448 4.470 -0.000 0.000 0.230 145 S C 1.433 176.110 174.600 0.129 0.000 1.014 145 S CA 1.654 59.918 58.200 0.107 0.000 0.957 145 S CB -0.155 63.145 63.200 0.168 0.000 0.784 145 S HN 1.383 nan 8.310 nan 0.000 0.499 146 N N 0.369 119.152 118.700 0.138 0.000 2.301 146 N HA 0.085 4.825 4.740 -0.000 0.000 0.247 146 N C 0.914 176.486 175.510 0.102 0.000 1.347 146 N CA 0.329 53.465 53.050 0.144 0.000 0.844 146 N CB -0.232 38.402 38.487 0.245 0.000 1.332 146 N HN 0.352 nan 8.380 nan 0.000 0.494 147 V N -2.358 117.600 119.914 0.073 0.000 2.427 147 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 147 V C 1.779 177.892 176.094 0.031 0.000 1.051 147 V CA 1.186 63.516 62.300 0.050 0.000 1.048 147 V CB -0.860 30.985 31.823 0.036 0.000 0.666 147 V HN 0.053 nan 8.190 nan 0.000 0.456 148 V N 1.609 121.539 119.914 0.025 0.000 2.295 148 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 148 V C 2.927 179.028 176.094 0.011 0.000 1.049 148 V CA 2.467 64.774 62.300 0.012 0.000 1.024 148 V CB -0.994 30.832 31.823 0.006 0.000 0.648 148 V HN 0.680 nan 8.190 nan 0.000 0.447 149 S N 0.332 116.045 115.700 0.023 0.000 2.372 149 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 149 S C 1.961 176.574 174.600 0.022 0.000 1.044 149 S CA 1.861 60.073 58.200 0.021 0.000 1.050 149 S CB -0.581 62.644 63.200 0.042 0.000 0.901 149 S HN 0.404 nan 8.310 nan 0.000 0.447 150 V N 2.013 121.952 119.914 0.041 0.000 2.453 150 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 150 V C 2.727 178.819 176.094 -0.004 0.000 1.048 150 V CA 1.417 63.737 62.300 0.034 0.000 1.049 150 V CB -1.370 30.487 31.823 0.057 0.000 0.672 150 V HN 0.563 nan 8.190 nan 0.000 0.457 151 A N -0.075 122.742 122.820 -0.006 0.000 1.908 151 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 151 A C 2.172 179.734 177.584 -0.037 0.000 1.181 151 A CA 1.982 54.003 52.037 -0.025 0.000 0.627 151 A CB -0.486 18.503 19.000 -0.019 0.000 0.818 151 A HN 0.617 nan 8.150 nan 0.000 0.445 152 E N -0.588 119.596 120.200 -0.028 0.000 2.038 152 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 152 E C 1.767 178.333 176.600 -0.057 0.000 1.000 152 E CA 1.513 57.890 56.400 -0.037 0.000 0.803 152 E CB -0.269 29.413 29.700 -0.029 0.000 0.750 152 E HN 0.711 nan 8.360 nan 0.000 0.448 153 D N 0.201 120.571 120.400 -0.050 0.000 2.144 153 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 153 D C 1.739 177.985 176.300 -0.090 0.000 0.984 153 D CA 1.090 55.052 54.000 -0.064 0.000 0.834 153 D CB 0.176 40.954 40.800 -0.035 0.000 0.955 153 D HN 0.175 nan 8.370 nan 0.000 0.465 154 E N -0.173 119.973 120.200 -0.089 0.000 2.051 154 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 154 E C 2.211 178.726 176.600 -0.142 0.000 0.991 154 E CA 0.450 56.779 56.400 -0.119 0.000 0.799 154 E CB -0.120 29.517 29.700 -0.105 0.000 0.748 154 E HN 0.308 nan 8.360 nan 0.000 0.449 155 L N 0.856 121.998 121.223 -0.135 0.000 2.046 155 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 155 L C 2.565 179.323 176.870 -0.186 0.000 1.077 155 L CA 1.131 55.863 54.840 -0.180 0.000 0.747 155 L CB -0.134 41.827 42.059 -0.163 0.000 0.896 155 L HN 0.253 nan 8.230 nan 0.000 0.432 156 M N -0.502 119.011 119.600 -0.146 0.000 2.073 156 M HA -0.332 4.148 4.480 -0.000 0.000 0.258 156 M C 2.409 178.609 176.300 -0.166 0.000 1.070 156 M CA 2.074 57.283 55.300 -0.151 0.000 1.103 156 M CB -0.188 32.329 32.600 -0.139 0.000 1.321 156 M HN 0.189 nan 8.290 nan 0.000 0.405 157 R N 0.048 120.452 120.500 -0.160 0.000 2.096 157 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 157 R C 2.100 178.301 176.300 -0.165 0.000 1.127 157 R CA 1.697 57.699 56.100 -0.163 0.000 0.968 157 R CB -0.560 29.632 30.300 -0.179 0.000 0.861 157 R HN 0.480 nan 8.270 nan 0.000 0.440 158 I N 0.967 121.430 120.570 -0.179 0.000 2.151 158 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 158 I C 2.241 178.265 176.117 -0.156 0.000 1.080 158 I CA 1.527 62.720 61.300 -0.179 0.000 1.339 158 I CB -0.337 37.538 38.000 -0.209 0.000 1.039 158 I HN 0.162 nan 8.210 nan 0.000 0.409 159 L N 0.209 121.332 121.223 -0.166 0.000 2.056 159 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 159 L C 2.538 179.364 176.870 -0.073 0.000 1.078 159 L CA 1.407 56.173 54.840 -0.124 0.000 0.749 159 L CB -0.405 41.576 42.059 -0.130 0.000 0.901 159 L HN 0.197 nan 8.230 nan 0.000 0.433 160 I N -0.316 120.201 120.570 -0.089 0.000 2.163 160 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 160 I C 2.410 178.532 176.117 0.009 0.000 1.085 160 I CA 1.547 62.832 61.300 -0.024 0.000 1.347 160 I CB -0.221 37.742 38.000 -0.062 0.000 1.044 160 I HN 0.223 nan 8.210 nan 0.000 0.408 161 L N -0.899 120.295 121.223 -0.048 0.000 2.005 161 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 161 L C 2.603 179.451 176.870 -0.036 0.000 1.072 161 L CA 1.068 55.877 54.840 -0.052 0.000 0.744 161 L CB -0.484 41.516 42.059 -0.098 0.000 0.895 161 L HN 0.283 nan 8.230 nan 0.000 0.433 162 M N 0.115 119.689 119.600 -0.042 0.000 2.117 162 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 162 M C 2.035 178.354 176.300 0.031 0.000 1.065 162 M CA 1.869 57.164 55.300 -0.009 0.000 1.114 162 M CB -0.263 32.321 32.600 -0.027 0.000 1.361 162 M HN 0.013 nan 8.290 nan 0.000 0.408 163 R N -0.930 119.581 120.500 0.018 0.000 2.334 163 R HA 0.172 4.512 4.340 -0.000 0.000 0.216 163 R C 0.232 176.547 176.300 0.024 0.000 0.905 163 R CA 0.230 56.346 56.100 0.026 0.000 1.064 163 R CB -0.308 30.014 30.300 0.037 0.000 1.046 163 R HN 0.383 nan 8.270 nan 0.000 0.508 164 N N 0.354 119.067 118.700 0.021 0.000 2.738 164 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 164 N C 0.183 175.713 175.510 0.035 0.000 1.047 164 N CA 0.148 53.197 53.050 -0.001 0.000 0.707 164 N CB -1.365 37.074 38.487 -0.080 0.000 0.937 164 N HN 0.313 nan 8.380 nan 0.000 0.545 165 F N 0.054 119.980 119.950 -0.040 0.000 2.084 165 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 165 F C 1.949 177.758 175.800 0.015 0.000 1.111 165 F CA 1.815 59.804 58.000 -0.018 0.000 1.224 165 F CB -0.397 38.587 39.000 -0.026 0.000 0.991 165 F HN 0.073 nan 8.300 nan 0.000 0.471 166 V N 1.725 121.645 119.914 0.010 0.000 2.282 166 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 166 V C -0.375 175.649 176.094 -0.117 0.000 1.057 166 V CA 2.560 64.820 62.300 -0.066 0.000 1.032 166 V CB -2.012 29.857 31.823 0.077 0.000 0.645 166 V HN 0.255 nan 8.190 nan 0.000 0.447 167 P HA -0.081 nan 4.420 nan 0.000 0.220 167 P C 1.695 178.905 177.300 -0.151 0.000 1.148 167 P CA 1.727 64.780 63.100 -0.079 0.000 0.803 167 P CB -0.335 31.337 31.700 -0.048 0.000 0.782 168 G N -0.756 107.903 108.800 -0.235 0.000 2.433 168 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 168 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 168 G C 1.584 176.295 174.900 -0.315 0.000 1.186 168 G CA 0.629 45.554 45.100 -0.291 0.000 0.779 168 G HN 0.207 nan 8.290 nan 0.000 0.543 169 Y N 2.182 122.132 120.300 -0.584 0.000 2.165 169 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 169 Y C 2.709 178.488 175.900 -0.202 0.000 1.155 169 Y CA 2.048 59.889 58.100 -0.432 0.000 1.164 169 Y CB -0.179 37.947 38.460 -0.557 0.000 0.978 169 Y HN 0.139 nan 8.280 nan 0.000 0.513 170 N N 0.281 118.892 118.700 -0.149 0.000 2.084 170 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 170 N C 1.786 177.194 175.510 -0.170 0.000 1.030 170 N CA 1.773 54.747 53.050 -0.128 0.000 0.849 170 N CB -0.551 37.928 38.487 -0.013 0.000 1.012 170 N HN 0.575 nan 8.380 nan 0.000 0.423 171 Q N 0.415 120.121 119.800 -0.156 0.000 2.096 171 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 171 Q C 2.130 178.053 176.000 -0.127 0.000 0.982 171 Q CA 1.141 56.870 55.803 -0.123 0.000 0.850 171 Q CB -0.151 28.505 28.738 -0.136 0.000 0.901 171 Q HN 0.139 nan 8.270 nan 0.000 0.422 172 V N 0.841 120.636 119.914 -0.199 0.000 2.231 172 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 172 V C 2.388 178.365 176.094 -0.196 0.000 1.054 172 V CA 2.122 64.311 62.300 -0.185 0.000 1.015 172 V CB -0.825 30.854 31.823 -0.241 0.000 0.638 172 V HN 0.450 nan 8.190 nan 0.000 0.444 173 V N -2.098 117.623 119.914 -0.321 0.000 2.809 173 V HA -0.063 4.057 4.120 -0.000 0.000 0.256 173 V C 1.901 177.928 176.094 -0.111 0.000 1.080 173 V CA 1.590 63.751 62.300 -0.231 0.000 1.102 173 V CB -0.810 30.835 31.823 -0.297 0.000 0.705 173 V HN 0.509 nan 8.190 nan 0.000 0.475 174 K N 0.895 121.237 120.400 -0.095 0.000 2.404 174 K HA 0.369 4.689 4.320 -0.000 0.000 0.194 174 K C 1.430 178.019 176.600 -0.019 0.000 1.023 174 K CA 0.549 56.811 56.287 -0.042 0.000 1.094 174 K CB 0.208 32.690 32.500 -0.030 0.000 0.841 174 K HN 0.743 nan 8.250 nan 0.000 0.523 175 G N 1.981 110.771 108.800 -0.017 0.000 2.143 175 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 175 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 175 G C -0.270 174.658 174.900 0.046 0.000 0.991 175 G CA 0.173 45.281 45.100 0.015 0.000 0.689 175 G HN 0.395 nan 8.290 nan 0.000 0.522 176 E N -1.244 118.984 120.200 0.047 0.000 2.280 176 E HA 0.603 4.952 4.350 -0.000 0.000 0.264 176 E C -0.451 176.258 176.600 0.181 0.000 1.064 176 E CA -0.913 55.535 56.400 0.080 0.000 0.900 176 E CB 1.247 30.962 29.700 0.026 0.000 1.123 176 E HN 0.285 nan 8.360 nan 0.000 0.418 177 W N 2.928 124.212 121.300 -0.027 0.000 2.957 177 W HA 0.254 4.914 4.660 -0.000 0.000 0.327 177 W C -1.873 174.637 176.519 -0.015 0.000 1.039 177 W CA -0.356 56.975 57.345 -0.023 0.000 1.257 177 W CB 0.681 30.129 29.460 -0.020 0.000 1.238 177 W HN 0.620 nan 8.180 nan 0.000 0.406 178 N N 5.124 123.702 118.700 -0.203 0.000 2.732 178 N HA 0.120 4.860 4.740 -0.000 0.000 0.247 178 N C 0.155 175.536 175.510 -0.215 0.000 1.305 178 N CA -0.200 52.787 53.050 -0.105 0.000 0.762 178 N CB 1.292 39.769 38.487 -0.017 0.000 1.361 178 N HN 0.060 nan 8.380 nan 0.000 0.545 179 V N 2.114 121.862 119.914 -0.276 0.000 2.332 179 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 179 V C 2.553 178.589 176.094 -0.097 0.000 1.055 179 V CA 2.513 64.666 62.300 -0.244 0.000 1.038 179 V CB -0.631 31.096 31.823 -0.161 0.000 0.651 179 V HN 0.742 nan 8.190 nan 0.000 0.450 180 A N 0.502 123.305 122.820 -0.029 0.000 1.978 180 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 180 A C 2.292 179.937 177.584 0.102 0.000 1.170 180 A CA 1.816 53.870 52.037 0.028 0.000 0.636 180 A CB -1.033 17.982 19.000 0.025 0.000 0.810 180 A HN 0.576 nan 8.150 nan 0.000 0.448 181 G N -1.110 107.727 108.800 0.062 0.000 2.776 181 G HA2 0.136 4.096 3.960 -0.000 0.000 0.209 181 G HA3 0.136 4.096 3.960 -0.000 0.000 0.209 181 G C 1.200 176.215 174.900 0.193 0.000 1.145 181 G CA 0.946 46.130 45.100 0.141 0.000 0.791 181 G HN 0.509 nan 8.290 nan 0.000 0.530 182 I N -0.177 120.423 120.570 0.049 0.000 3.443 182 I HA 0.196 4.366 4.170 -0.000 0.000 0.277 182 I C 2.849 178.892 176.117 -0.123 0.000 1.169 182 I CA 0.637 61.900 61.300 -0.062 0.000 1.419 182 I CB 0.111 38.037 38.000 -0.124 0.000 1.331 182 I HN 0.067 nan 8.210 nan 0.000 0.458 183 A N 1.009 123.787 122.820 -0.071 0.000 2.015 183 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 183 A C 2.229 179.732 177.584 -0.135 0.000 1.163 183 A CA 1.460 53.434 52.037 -0.106 0.000 0.646 183 A CB -1.037 17.924 19.000 -0.065 0.000 0.806 183 A HN 0.662 nan 8.150 nan 0.000 0.448 184 Y N 0.821 121.068 120.300 -0.089 0.000 2.403 184 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 184 Y C 1.633 177.480 175.900 -0.087 0.000 1.143 184 Y CA 1.303 59.355 58.100 -0.080 0.000 1.257 184 Y CB -0.261 38.173 38.460 -0.043 0.000 0.984 184 Y HN 0.399 nan 8.280 nan 0.000 0.550 185 R N 0.443 120.444 120.500 -0.833 0.000 2.629 185 R HA 0.680 5.020 4.340 -0.000 0.000 0.408 185 R C -0.385 175.727 176.300 -0.314 0.000 1.057 185 R CA 0.112 55.868 56.100 -0.573 0.000 1.119 185 R CB 0.164 29.991 30.300 -0.789 0.000 1.403 185 R HN 0.157 nan 8.270 nan 0.000 0.576 186 A N 1.044 123.653 122.820 -0.351 0.000 2.301 186 A HA 0.642 4.962 4.320 -0.000 0.000 0.312 186 A C -1.424 175.963 177.584 -0.328 0.000 1.182 186 A CA -0.415 51.493 52.037 -0.214 0.000 0.826 186 A CB 0.401 19.303 19.000 -0.163 0.000 1.134 186 A HN 0.322 nan 8.150 nan 0.000 0.501 187 Y N 0.340 120.601 120.300 -0.065 0.000 2.576 187 Y HA 0.369 4.919 4.550 -0.000 0.000 0.346 187 Y C -0.187 175.698 175.900 -0.025 0.000 1.018 187 Y CA -0.724 57.350 58.100 -0.043 0.000 1.050 187 Y CB 1.770 40.201 38.460 -0.048 0.000 1.280 187 Y HN 0.648 nan 8.280 nan 0.000 0.474 188 D N 1.221 121.722 120.400 0.169 0.000 2.339 188 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 188 D C 0.791 177.155 176.300 0.106 0.000 1.115 188 D CA -0.163 53.905 54.000 0.114 0.000 0.917 188 D CB 1.357 42.214 40.800 0.095 0.000 1.192 188 D HN 0.422 nan 8.370 nan 0.000 0.428 189 L N 1.306 122.578 121.223 0.081 0.000 2.093 189 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 189 L C 0.843 177.753 176.870 0.067 0.000 1.085 189 L CA 1.295 56.158 54.840 0.039 0.000 0.755 189 L CB -0.572 41.478 42.059 -0.015 0.000 0.904 189 L HN 0.518 nan 8.230 nan 0.000 0.435 190 E N -0.509 119.760 120.200 0.116 0.000 2.900 190 E HA 0.053 4.403 4.350 -0.000 0.000 0.259 190 E C 1.131 177.767 176.600 0.061 0.000 0.918 190 E CA 0.806 57.267 56.400 0.100 0.000 0.960 190 E CB -0.201 29.552 29.700 0.088 0.000 0.908 190 E HN 0.570 nan 8.360 nan 0.000 0.511 191 G N 3.813 112.642 108.800 0.048 0.000 2.205 191 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.261 191 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.261 191 G C 0.023 174.924 174.900 0.002 0.000 0.980 191 G CA 0.420 45.536 45.100 0.026 0.000 0.632 191 G HN 0.482 nan 8.290 nan 0.000 0.533 192 K N 1.002 121.397 120.400 -0.008 0.000 2.126 192 K HA 0.567 4.887 4.320 -0.000 0.000 0.257 192 K C 0.206 176.784 176.600 -0.037 0.000 1.007 192 K CA -0.095 56.165 56.287 -0.045 0.000 0.928 192 K CB 0.701 33.159 32.500 -0.070 0.000 1.013 192 K HN 0.130 nan 8.250 nan 0.000 0.473 193 T N 2.243 116.767 114.554 -0.050 0.000 2.767 193 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 193 T C 0.332 175.005 174.700 -0.044 0.000 0.963 193 T CA -0.471 61.607 62.100 -0.036 0.000 1.019 193 T CB 0.288 69.136 68.868 -0.035 0.000 0.923 193 T HN 0.288 nan 8.240 nan 0.000 0.468 194 I N 2.326 122.878 120.570 -0.029 0.000 2.466 194 I HA 0.557 4.727 4.170 -0.000 0.000 0.289 194 I C 0.492 176.607 176.117 -0.004 0.000 1.026 194 I CA -0.933 60.346 61.300 -0.035 0.000 1.078 194 I CB 2.070 40.041 38.000 -0.048 0.000 1.249 194 I HN 0.698 nan 8.210 nan 0.000 0.429 195 G N 2.634 111.433 108.800 -0.002 0.000 2.470 195 G HA2 0.489 4.449 3.960 -0.000 0.000 0.320 195 G HA3 0.489 4.449 3.960 -0.000 0.000 0.320 195 G C -0.791 174.133 174.900 0.040 0.000 1.245 195 G CA -0.364 44.758 45.100 0.037 0.000 0.935 195 G HN 0.438 nan 8.290 nan 0.000 0.476 196 T N 1.045 115.651 114.554 0.087 0.000 2.767 196 T HA 0.377 4.727 4.350 -0.000 0.000 0.288 196 T C 0.003 174.789 174.700 0.142 0.000 0.963 196 T CA -0.360 61.787 62.100 0.078 0.000 1.019 196 T CB 0.806 69.709 68.868 0.058 0.000 0.923 196 T HN 0.264 nan 8.240 nan 0.000 0.468 197 V N 5.383 125.367 119.914 0.117 0.000 2.299 197 V HA 0.664 4.784 4.120 -0.000 0.000 0.255 197 V C 0.876 177.065 176.094 0.159 0.000 1.100 197 V CA 0.216 62.632 62.300 0.194 0.000 0.938 197 V CB -0.343 31.605 31.823 0.210 0.000 1.139 197 V HN 1.291 nan 8.190 nan 0.000 0.490 198 G N 3.855 112.756 108.800 0.168 0.000 3.055 198 G HA2 0.403 4.363 3.960 -0.000 0.000 0.685 198 G HA3 0.403 4.363 3.960 -0.000 0.000 0.685 198 G C -0.412 174.545 174.900 0.095 0.000 1.212 198 G CA -0.270 44.893 45.100 0.105 0.000 0.822 198 G HN 1.505 nan 8.290 nan 0.000 0.610 199 A N 1.401 124.268 122.820 0.078 0.000 3.234 199 A HA 0.831 5.151 4.320 -0.000 0.000 0.247 199 A C 1.059 178.627 177.584 -0.025 0.000 0.938 199 A CA 0.971 53.013 52.037 0.008 0.000 1.039 199 A CB -0.022 18.959 19.000 -0.030 0.000 1.197 199 A HN 2.178 nan 8.150 nan 0.000 0.498 200 G N 0.023 108.816 108.800 -0.012 0.000 2.783 200 G HA2 0.296 4.256 3.960 -0.000 0.000 0.182 200 G HA3 0.296 4.256 3.960 -0.000 0.000 0.182 200 G C 0.929 175.815 174.900 -0.023 0.000 1.516 200 G CA -0.265 44.825 45.100 -0.017 0.000 1.079 200 G HN 0.440 nan 8.290 nan 0.000 0.573 201 R N -0.990 119.505 120.500 -0.009 0.000 2.083 201 R HA -0.015 4.325 4.340 -0.000 0.000 0.237 201 R C 2.586 178.879 176.300 -0.011 0.000 1.137 201 R CA 1.359 57.455 56.100 -0.007 0.000 0.951 201 R CB -0.391 29.915 30.300 0.010 0.000 0.851 201 R HN 0.446 nan 8.270 nan 0.000 0.434 202 I N -0.522 120.044 120.570 -0.005 0.000 2.233 202 I HA -0.123 4.047 4.170 -0.000 0.000 0.243 202 I C 2.555 178.658 176.117 -0.024 0.000 1.093 202 I CA 1.315 62.611 61.300 -0.008 0.000 1.380 202 I CB -0.675 37.326 38.000 0.001 0.000 1.067 202 I HN 0.308 nan 8.210 nan 0.000 0.413 203 G N 1.086 109.870 108.800 -0.027 0.000 2.440 203 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 203 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 203 G C 1.717 176.576 174.900 -0.069 0.000 1.154 203 G CA 0.731 45.808 45.100 -0.038 0.000 0.767 203 G HN 0.298 nan 8.290 nan 0.000 0.552 204 K N -0.129 120.221 120.400 -0.084 0.000 2.020 204 K HA -0.016 4.304 4.320 -0.000 0.000 0.212 204 K C 2.520 179.081 176.600 -0.065 0.000 1.050 204 K CA 1.178 57.405 56.287 -0.101 0.000 0.929 204 K CB -0.377 32.069 32.500 -0.091 0.000 0.714 204 K HN 0.261 nan 8.250 nan 0.000 0.443 205 L N 0.685 121.882 121.223 -0.043 0.000 2.083 205 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 205 L C 2.403 179.257 176.870 -0.026 0.000 1.083 205 L CA 0.405 55.228 54.840 -0.028 0.000 0.752 205 L CB -0.402 41.647 42.059 -0.017 0.000 0.899 205 L HN 0.192 nan 8.230 nan 0.000 0.433 206 L N -0.032 121.170 121.223 -0.035 0.000 1.994 206 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 206 L C 2.349 179.198 176.870 -0.035 0.000 1.071 206 L CA 1.783 56.599 54.840 -0.041 0.000 0.745 206 L CB -0.498 41.531 42.059 -0.051 0.000 0.892 206 L HN 0.085 nan 8.230 nan 0.000 0.431 207 L N -0.861 120.338 121.223 -0.041 0.000 2.042 207 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 207 L C 2.678 179.542 176.870 -0.010 0.000 1.076 207 L CA 1.672 56.492 54.840 -0.033 0.000 0.749 207 L CB -0.634 41.384 42.059 -0.069 0.000 0.893 207 L HN 0.443 nan 8.230 nan 0.000 0.432 208 Q N -0.404 119.387 119.800 -0.015 0.000 2.084 208 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 208 Q C 2.311 178.331 176.000 0.033 0.000 0.978 208 Q CA 1.344 57.149 55.803 0.002 0.000 0.844 208 Q CB -0.108 28.625 28.738 -0.009 0.000 0.898 208 Q HN 0.419 nan 8.270 nan 0.000 0.426 209 R N 0.183 120.705 120.500 0.037 0.000 2.189 209 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 209 R C 1.940 178.346 176.300 0.176 0.000 1.074 209 R CA 0.694 56.846 56.100 0.087 0.000 0.991 209 R CB 0.006 30.340 30.300 0.056 0.000 0.883 209 R HN 0.209 nan 8.270 nan 0.000 0.457 210 L N 0.159 121.445 121.223 0.106 0.000 2.341 210 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 210 L C 2.174 179.190 176.870 0.244 0.000 1.115 210 L CA 0.521 55.448 54.840 0.145 0.000 0.820 210 L CB -0.151 41.907 42.059 -0.001 0.000 0.944 210 L HN 0.017 nan 8.230 nan 0.000 0.452 211 K N 1.667 122.153 120.400 0.143 0.000 2.034 211 K HA -0.170 4.150 4.320 -0.000 0.000 0.214 211 K C -0.710 175.947 176.600 0.095 0.000 1.051 211 K CA 1.840 58.184 56.287 0.095 0.000 0.931 211 K CB -1.376 31.153 32.500 0.048 0.000 0.715 211 K HN 0.149 nan 8.250 nan 0.000 0.446 212 P HA -0.027 nan 4.420 nan 0.000 0.242 212 P C 0.417 177.633 177.300 -0.140 0.000 1.197 212 P CA 0.703 63.765 63.100 -0.064 0.000 0.765 212 P CB -0.052 31.554 31.700 -0.156 0.000 0.936 213 F N 0.477 120.420 119.950 -0.011 0.000 2.710 213 F HA 0.271 4.798 4.527 -0.000 0.000 0.298 213 F C 1.730 177.527 175.800 -0.006 0.000 1.137 213 F CA 1.037 59.031 58.000 -0.010 0.000 1.444 213 F CB -0.697 38.295 39.000 -0.014 0.000 1.111 213 F HN 0.029 nan 8.300 nan 0.000 0.580 214 G N 0.633 109.516 108.800 0.137 0.000 2.291 214 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.271 214 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.271 214 G C -0.210 174.738 174.900 0.079 0.000 1.099 214 G CA -0.176 44.972 45.100 0.079 0.000 0.919 214 G HN 0.336 nan 8.290 nan 0.000 0.496 215 C N -0.510 118.840 119.300 0.084 0.000 2.345 215 C HA 0.722 5.182 4.460 -0.000 0.000 0.370 215 C C 0.752 175.765 174.990 0.038 0.000 1.209 215 C CA -1.008 58.041 59.018 0.052 0.000 2.133 215 C CB 1.558 29.321 27.740 0.037 0.000 2.293 215 C HN 0.685 nan 8.230 nan 0.000 0.544 216 N N 1.377 120.090 118.700 0.023 0.000 2.437 216 N HA 0.393 5.133 4.740 -0.000 0.000 0.243 216 N C -1.167 174.359 175.510 0.028 0.000 1.041 216 N CA 0.043 53.107 53.050 0.024 0.000 0.940 216 N CB -0.109 38.385 38.487 0.011 0.000 1.133 216 N HN 0.525 nan 8.380 nan 0.000 0.506 217 L N 4.188 125.439 121.223 0.047 0.000 2.275 217 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 217 L C -0.201 176.731 176.870 0.103 0.000 1.046 217 L CA -0.679 54.199 54.840 0.064 0.000 0.805 217 L CB 0.877 42.977 42.059 0.068 0.000 1.193 217 L HN 0.274 nan 8.230 nan 0.000 0.426 218 L N 3.899 125.187 121.223 0.107 0.000 2.341 218 L HA 0.613 4.953 4.340 -0.000 0.000 0.267 218 L C -1.006 176.000 176.870 0.227 0.000 1.009 218 L CA -1.008 53.908 54.840 0.127 0.000 0.819 218 L CB 1.970 44.054 42.059 0.041 0.000 1.323 218 L HN 0.459 nan 8.230 nan 0.000 0.425 219 Y N -0.584 119.765 120.300 0.083 0.000 2.534 219 Y HA 0.687 5.237 4.550 -0.000 0.000 0.345 219 Y C -1.121 174.878 175.900 0.164 0.000 1.031 219 Y CA -1.209 56.961 58.100 0.116 0.000 1.022 219 Y CB 1.236 39.766 38.460 0.117 0.000 1.292 219 Y HN 0.588 nan 8.280 nan 0.000 0.459 220 H N 2.224 121.353 119.070 0.099 0.000 2.572 220 H HA 0.698 5.254 4.556 -0.000 0.000 0.359 220 H C -1.699 173.759 175.328 0.217 0.000 1.134 220 H CA -0.373 55.679 56.048 0.006 0.000 1.187 220 H CB 1.860 31.597 29.762 -0.042 0.000 1.597 220 H HN 0.933 nan 8.280 nan 0.000 0.524 221 D N 2.278 122.400 120.400 -0.464 0.000 2.671 221 D HA 0.135 4.775 4.640 -0.000 0.000 0.273 221 D C 0.333 176.491 176.300 -0.237 0.000 1.264 221 D CA -0.537 53.309 54.000 -0.256 0.000 0.788 221 D CB 1.592 42.456 40.800 0.107 0.000 1.324 221 D HN 0.720 nan 8.370 nan 0.000 0.424 222 R N 0.027 120.466 120.500 -0.100 0.000 2.148 222 R HA 0.139 4.479 4.340 -0.000 0.000 0.223 222 R C 0.276 176.596 176.300 0.033 0.000 1.088 222 R CA 0.703 56.804 56.100 0.001 0.000 0.985 222 R CB 0.092 30.401 30.300 0.014 0.000 0.880 222 R HN 0.232 nan 8.270 nan 0.000 0.451 223 L N 1.355 122.584 121.223 0.010 0.000 2.305 223 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 223 L C -0.138 176.668 176.870 -0.107 0.000 1.013 223 L CA -0.682 54.133 54.840 -0.041 0.000 0.819 223 L CB 1.765 43.810 42.059 -0.023 0.000 1.227 223 L HN -0.022 nan 8.230 nan 0.000 0.417 224 Q N 3.073 122.663 119.800 -0.350 0.000 2.337 224 Q HA 0.275 4.615 4.340 -0.000 0.000 0.270 224 Q C -0.314 175.589 176.000 -0.162 0.000 1.002 224 Q CA -0.170 55.314 55.803 -0.531 0.000 0.888 224 Q CB 0.943 29.148 28.738 -0.888 0.000 1.222 224 Q HN 0.538 nan 8.270 nan 0.000 0.400 225 M N 2.193 121.779 119.600 -0.023 0.000 2.232 225 M HA 0.185 4.665 4.480 -0.000 0.000 0.321 225 M C 0.282 176.542 176.300 -0.066 0.000 1.101 225 M CA -0.208 55.040 55.300 -0.087 0.000 1.181 225 M CB 0.521 32.991 32.600 -0.217 0.000 1.432 225 M HN 0.779 nan 8.290 nan 0.000 0.457 226 A N 2.581 125.364 122.820 -0.062 0.000 2.483 226 A HA 0.194 4.514 4.320 -0.000 0.000 0.238 226 A C -1.801 175.767 177.584 -0.026 0.000 1.070 226 A CA -1.098 50.913 52.037 -0.043 0.000 0.770 226 A CB -0.587 18.391 19.000 -0.037 0.000 1.008 226 A HN 0.605 nan 8.150 nan 0.000 0.497 227 P HA -0.116 nan 4.420 nan 0.000 0.217 227 P C 0.773 178.074 177.300 0.003 0.000 1.150 227 P CA 1.464 64.566 63.100 0.003 0.000 0.832 227 P CB 0.128 31.830 31.700 0.003 0.000 0.787 228 E N -0.570 119.627 120.200 -0.006 0.000 2.110 228 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 228 E C 1.843 178.437 176.600 -0.011 0.000 0.988 228 E CA 0.773 57.169 56.400 -0.006 0.000 0.804 228 E CB -1.219 28.476 29.700 -0.009 0.000 0.745 228 E HN 0.127 nan 8.360 nan 0.000 0.458 229 L N 1.236 122.445 121.223 -0.023 0.000 2.056 229 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 229 L C 1.840 178.688 176.870 -0.036 0.000 1.078 229 L CA 1.798 56.614 54.840 -0.040 0.000 0.749 229 L CB -0.395 41.623 42.059 -0.067 0.000 0.901 229 L HN 0.068 nan 8.230 nan 0.000 0.433 230 E N -0.575 119.615 120.200 -0.016 0.000 2.130 230 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 230 E C 2.132 178.755 176.600 0.039 0.000 0.998 230 E CA 1.555 57.975 56.400 0.034 0.000 0.806 230 E CB -0.099 29.660 29.700 0.100 0.000 0.738 230 E HN 0.437 nan 8.360 nan 0.000 0.459 231 K N 0.962 121.377 120.400 0.025 0.000 2.031 231 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 231 K C 1.885 178.495 176.600 0.016 0.000 1.049 231 K CA 1.394 57.695 56.287 0.024 0.000 0.939 231 K CB 0.094 32.604 32.500 0.017 0.000 0.717 231 K HN 0.055 nan 8.250 nan 0.000 0.438 232 E N -0.243 119.960 120.200 0.005 0.000 2.110 232 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 232 E C 1.871 178.474 176.600 0.005 0.000 0.988 232 E CA 1.880 58.281 56.400 0.002 0.000 0.804 232 E CB -0.089 29.607 29.700 -0.006 0.000 0.745 232 E HN 0.532 nan 8.360 nan 0.000 0.458 233 T N -2.969 111.586 114.554 0.002 0.000 3.043 233 T HA 0.145 4.495 4.350 -0.000 0.000 0.263 233 T C 1.706 176.423 174.700 0.029 0.000 1.094 233 T CA 0.487 62.592 62.100 0.007 0.000 1.127 233 T CB 0.187 69.045 68.868 -0.018 0.000 0.905 233 T HN 0.309 nan 8.240 nan 0.000 0.490 234 G N 1.438 110.261 108.800 0.038 0.000 2.153 234 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.252 234 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.252 234 G C 0.174 175.123 174.900 0.082 0.000 0.994 234 G CA -0.009 45.123 45.100 0.054 0.000 0.698 234 G HN 1.208 nan 8.290 nan 0.000 0.521 235 A N -0.227 122.655 122.820 0.104 0.000 2.301 235 A HA 0.739 5.059 4.320 -0.000 0.000 0.312 235 A C 0.334 178.100 177.584 0.303 0.000 1.182 235 A CA 0.055 52.202 52.037 0.184 0.000 0.826 235 A CB 0.860 19.959 19.000 0.163 0.000 1.134 235 A HN 0.536 nan 8.150 nan 0.000 0.501 236 K N 2.582 123.149 120.400 0.279 0.000 2.213 236 K HA 0.390 4.710 4.320 -0.000 0.000 0.270 236 K C -1.208 175.430 176.600 0.063 0.000 1.002 236 K CA -0.512 55.892 56.287 0.195 0.000 0.868 236 K CB 0.609 33.163 32.500 0.090 0.000 1.093 236 K HN 0.552 nan 8.250 nan 0.000 0.454 237 F N 5.091 124.886 119.950 -0.258 0.000 2.504 237 F HA 0.174 4.701 4.527 -0.000 0.000 0.369 237 F C -0.788 174.807 175.800 -0.342 0.000 1.082 237 F CA -0.122 57.450 58.000 -0.713 0.000 1.216 237 F CB 0.662 39.376 39.000 -0.476 0.000 1.108 237 F HN 0.137 nan 8.300 nan 0.000 0.554 238 V N 7.912 127.312 119.914 -0.857 0.000 2.326 238 V HA 0.130 4.250 4.120 -0.000 0.000 0.281 238 V C 0.871 176.411 176.094 -0.924 0.000 1.015 238 V CA -0.576 61.320 62.300 -0.672 0.000 0.823 238 V CB 1.017 32.649 31.823 -0.317 0.000 1.009 238 V HN 0.928 nan 8.190 nan 0.000 0.436 239 E N 2.972 122.564 120.200 -1.013 0.000 2.110 239 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 239 E C 0.598 177.099 176.600 -0.165 0.000 0.988 239 E CA 1.083 57.062 56.400 -0.702 0.000 0.804 239 E CB 0.335 29.855 29.700 -0.298 0.000 0.745 239 E HN 0.804 nan 8.360 nan 0.000 0.458 240 D N 0.156 120.446 120.400 -0.183 0.000 2.373 240 D HA -0.008 4.632 4.640 -0.000 0.000 0.227 240 D C 0.740 176.876 176.300 -0.274 0.000 1.091 240 D CA -0.360 53.550 54.000 -0.150 0.000 0.840 240 D CB 1.429 42.158 40.800 -0.118 0.000 1.060 240 D HN 0.065 nan 8.370 nan 0.000 0.502 241 L N 4.920 125.836 121.223 -0.512 0.000 2.043 241 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 241 L C 1.303 177.982 176.870 -0.318 0.000 1.075 241 L CA 1.797 56.224 54.840 -0.689 0.000 0.752 241 L CB -0.863 40.683 42.059 -0.855 0.000 0.891 241 L HN 0.425 nan 8.230 nan 0.000 0.432 242 N N -0.206 118.355 118.700 -0.233 0.000 2.289 242 N HA -0.209 4.531 4.740 -0.000 0.000 0.184 242 N C 1.793 177.233 175.510 -0.116 0.000 1.016 242 N CA 1.260 54.220 53.050 -0.150 0.000 0.872 242 N CB -0.170 38.243 38.487 -0.122 0.000 0.973 242 N HN 0.581 nan 8.380 nan 0.000 0.433 243 E N 0.154 120.277 120.200 -0.128 0.000 2.072 243 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 243 E C 1.889 178.431 176.600 -0.097 0.000 0.985 243 E CA 0.582 56.919 56.400 -0.104 0.000 0.801 243 E CB 0.026 29.657 29.700 -0.114 0.000 0.750 243 E HN 0.283 nan 8.360 nan 0.000 0.452 244 M N 0.486 120.015 119.600 -0.118 0.000 2.099 244 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 244 M C 2.132 178.401 176.300 -0.052 0.000 1.067 244 M CA 1.202 56.450 55.300 -0.086 0.000 1.124 244 M CB -0.028 32.520 32.600 -0.087 0.000 1.353 244 M HN 0.156 nan 8.290 nan 0.000 0.410 245 L N 0.505 121.700 121.223 -0.047 0.000 1.997 245 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 245 L C -0.567 176.301 176.870 -0.003 0.000 1.074 245 L CA 1.644 56.481 54.840 -0.004 0.000 0.763 245 L CB -2.581 39.484 42.059 0.010 0.000 0.890 245 L HN 0.294 nan 8.230 nan 0.000 0.434 246 P HA -0.109 nan 4.420 nan 0.000 0.233 246 P C 0.945 178.231 177.300 -0.023 0.000 1.167 246 P CA 1.153 64.248 63.100 -0.009 0.000 0.770 246 P CB -0.053 31.642 31.700 -0.009 0.000 0.837 247 K N -1.101 119.281 120.400 -0.029 0.000 2.432 247 K HA 0.054 4.374 4.320 -0.000 0.000 0.196 247 K C 0.370 176.947 176.600 -0.039 0.000 1.038 247 K CA 0.211 56.478 56.287 -0.033 0.000 0.986 247 K CB -0.156 32.324 32.500 -0.033 0.000 0.782 247 K HN 0.158 nan 8.250 nan 0.000 0.485 248 C N 2.115 121.392 119.300 -0.038 0.000 2.295 248 C HA 0.183 4.643 4.460 -0.000 0.000 0.331 248 C C 1.330 176.280 174.990 -0.068 0.000 1.280 248 C CA -1.004 57.987 59.018 -0.045 0.000 1.746 248 C CB 0.677 28.399 27.740 -0.031 0.000 2.328 248 C HN 0.430 nan 8.230 nan 0.000 0.521 249 D N 1.155 121.504 120.400 -0.084 0.000 2.183 249 D HA -0.013 4.627 4.640 -0.000 0.000 0.203 249 D C 0.372 176.604 176.300 -0.114 0.000 0.969 249 D CA 1.337 55.269 54.000 -0.114 0.000 0.842 249 D CB 0.355 41.072 40.800 -0.138 0.000 0.957 249 D HN 0.352 nan 8.370 nan 0.000 0.484 250 V N 1.966 121.821 119.914 -0.099 0.000 2.638 250 V HA 0.265 4.385 4.120 -0.000 0.000 0.306 250 V C -0.384 175.654 176.094 -0.094 0.000 1.052 250 V CA -0.765 61.469 62.300 -0.109 0.000 0.885 250 V CB 2.979 34.731 31.823 -0.118 0.000 0.999 250 V HN -0.093 nan 8.190 nan 0.000 0.424 251 I N 4.813 125.316 120.570 -0.112 0.000 2.404 251 I HA 0.563 4.733 4.170 -0.000 0.000 0.293 251 I C -0.377 175.645 176.117 -0.159 0.000 0.992 251 I CA -0.551 60.684 61.300 -0.109 0.000 1.149 251 I CB 2.078 40.014 38.000 -0.106 0.000 1.315 251 I HN 0.294 nan 8.210 nan 0.000 0.446 252 V N 6.373 126.209 119.914 -0.129 0.000 2.487 252 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 252 V C 0.053 176.071 176.094 -0.127 0.000 1.028 252 V CA -0.761 61.449 62.300 -0.150 0.000 0.860 252 V CB 2.354 34.109 31.823 -0.114 0.000 0.991 252 V HN 0.335 nan 8.190 nan 0.000 0.427 253 I N 4.289 124.758 120.570 -0.169 0.000 2.371 253 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 253 I C 0.349 176.428 176.117 -0.064 0.000 1.028 253 I CA 0.145 61.371 61.300 -0.123 0.000 1.345 253 I CB 0.906 38.806 38.000 -0.167 0.000 1.407 253 I HN 0.639 nan 8.210 nan 0.000 0.501 254 N N 6.385 125.076 118.700 -0.014 0.000 2.598 254 N HA 0.321 5.061 4.740 -0.000 0.000 0.295 254 N C -0.647 174.867 175.510 0.007 0.000 1.729 254 N CA -0.086 52.961 53.050 -0.005 0.000 0.877 254 N CB 0.909 39.394 38.487 -0.003 0.000 1.405 254 N HN 0.535 nan 8.380 nan 0.000 0.491 255 M N 0.177 119.782 119.600 0.008 0.000 2.724 255 M HA 0.559 5.039 4.480 -0.000 0.000 0.310 255 M C -2.266 174.001 176.300 -0.055 0.000 1.217 255 M CA -1.707 53.584 55.300 -0.015 0.000 0.894 255 M CB 1.651 34.263 32.600 0.020 0.000 1.719 255 M HN -0.175 nan 8.290 nan 0.000 0.479 256 P HA 0.154 nan 4.420 nan 0.000 0.274 256 P C -1.218 176.007 177.300 -0.125 0.000 1.260 256 P CA -0.621 62.345 63.100 -0.223 0.000 0.793 256 P CB 0.372 31.645 31.700 -0.712 0.000 1.048 257 L N 1.452 122.658 121.223 -0.029 0.000 2.283 257 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 257 L C 0.054 176.978 176.870 0.090 0.000 1.073 257 L CA 0.593 55.468 54.840 0.059 0.000 0.822 257 L CB -0.707 41.425 42.059 0.121 0.000 1.186 257 L HN 0.569 nan 8.230 nan 0.000 0.436 258 T N -0.259 114.333 114.554 0.063 0.000 2.864 258 T HA 0.339 4.689 4.350 -0.000 0.000 0.289 258 T C 0.699 175.455 174.700 0.094 0.000 1.082 258 T CA -0.268 61.896 62.100 0.107 0.000 1.009 258 T CB 0.996 69.886 68.868 0.036 0.000 1.234 258 T HN 0.628 nan 8.240 nan 0.000 0.526 259 E N 0.243 120.501 120.200 0.096 0.000 2.160 259 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 259 E C 1.727 178.359 176.600 0.053 0.000 0.991 259 E CA 1.249 57.690 56.400 0.068 0.000 0.810 259 E CB -0.024 29.713 29.700 0.062 0.000 0.742 259 E HN 0.624 nan 8.360 nan 0.000 0.466 260 K N -0.655 119.776 120.400 0.051 0.000 2.116 260 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 260 K C 2.241 178.867 176.600 0.044 0.000 1.052 260 K CA 1.599 57.910 56.287 0.041 0.000 0.952 260 K CB 0.072 32.596 32.500 0.040 0.000 0.729 260 K HN 0.215 nan 8.250 nan 0.000 0.446 261 T N -1.464 113.123 114.554 0.055 0.000 3.054 261 T HA 0.004 4.354 4.350 -0.000 0.000 0.259 261 T C 0.915 175.672 174.700 0.094 0.000 1.092 261 T CA -0.168 61.979 62.100 0.078 0.000 1.121 261 T CB -0.032 68.882 68.868 0.076 0.000 0.912 261 T HN -0.003 nan 8.240 nan 0.000 0.489 262 R N 1.350 121.898 120.500 0.079 0.000 2.480 262 R HA 0.315 4.655 4.340 -0.000 0.000 0.303 262 R C 1.401 177.747 176.300 0.076 0.000 0.985 262 R CA 1.017 57.167 56.100 0.082 0.000 1.051 262 R CB -0.573 29.768 30.300 0.069 0.000 0.935 262 R HN 0.544 nan 8.270 nan 0.000 0.410 263 G N 4.602 113.461 108.800 0.098 0.000 2.180 263 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.263 263 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.263 263 G C 0.739 175.685 174.900 0.077 0.000 0.989 263 G CA 0.845 46.000 45.100 0.091 0.000 0.692 263 G HN 0.804 nan 8.290 nan 0.000 0.526 264 M N -2.247 117.403 119.600 0.083 0.000 2.213 264 M HA 0.307 4.787 4.480 -0.000 0.000 0.263 264 M C 1.091 177.305 176.300 -0.143 0.000 1.062 264 M CA 1.214 56.500 55.300 -0.023 0.000 1.105 264 M CB -0.110 32.473 32.600 -0.029 0.000 1.385 264 M HN 0.044 nan 8.290 nan 0.000 0.417 265 F N 3.699 123.675 119.950 0.044 0.000 2.605 265 F HA 0.235 4.762 4.527 -0.000 0.000 0.352 265 F C 0.466 176.294 175.800 0.046 0.000 1.236 265 F CA -0.876 57.151 58.000 0.045 0.000 1.267 265 F CB -0.724 38.313 39.000 0.062 0.000 1.632 265 F HN 0.387 nan 8.300 nan 0.000 0.639 266 N N 0.579 119.310 118.700 0.052 0.000 2.643 266 N HA 0.215 4.955 4.740 -0.000 0.000 0.305 266 N C 1.148 176.678 175.510 0.032 0.000 1.283 266 N CA -0.805 52.273 53.050 0.047 0.000 0.946 266 N CB 0.390 38.880 38.487 0.006 0.000 1.149 266 N HN 0.199 nan 8.380 nan 0.000 0.600 267 K N -0.294 120.115 120.400 0.015 0.000 2.032 267 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 267 K C 1.473 178.055 176.600 -0.029 0.000 1.048 267 K CA 1.484 57.770 56.287 -0.002 0.000 0.927 267 K CB -0.100 32.394 32.500 -0.010 0.000 0.712 267 K HN 0.595 nan 8.250 nan 0.000 0.441 268 E N 0.264 120.440 120.200 -0.041 0.000 2.031 268 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 268 E C 2.105 178.665 176.600 -0.066 0.000 0.994 268 E CA 1.149 57.515 56.400 -0.057 0.000 0.800 268 E CB -0.069 29.595 29.700 -0.060 0.000 0.752 268 E HN 0.200 nan 8.360 nan 0.000 0.447 269 L N 1.051 122.219 121.223 -0.091 0.000 2.046 269 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 269 L C 2.140 178.995 176.870 -0.024 0.000 1.077 269 L CA 1.370 56.125 54.840 -0.142 0.000 0.747 269 L CB -0.248 41.598 42.059 -0.354 0.000 0.896 269 L HN 0.160 nan 8.230 nan 0.000 0.432 270 I N -1.015 119.593 120.570 0.064 0.000 2.394 270 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 270 I C 2.396 178.585 176.117 0.120 0.000 1.136 270 I CA 1.103 62.507 61.300 0.174 0.000 1.425 270 I CB -0.945 37.160 38.000 0.174 0.000 1.079 270 I HN 0.387 nan 8.210 nan 0.000 0.425 271 G N 0.801 109.579 108.800 -0.036 0.000 2.462 271 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 271 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 271 G C 1.698 176.593 174.900 -0.009 0.000 1.121 271 G CA 0.563 45.562 45.100 -0.169 0.000 0.758 271 G HN 0.345 nan 8.290 nan 0.000 0.559 272 K N -0.484 119.937 120.400 0.036 0.000 2.432 272 K HA 0.218 4.538 4.320 -0.000 0.000 0.196 272 K C 0.713 177.373 176.600 0.100 0.000 1.038 272 K CA -0.304 56.009 56.287 0.044 0.000 0.986 272 K CB -0.013 32.481 32.500 -0.011 0.000 0.782 272 K HN 0.273 nan 8.250 nan 0.000 0.485 273 L N 1.528 122.863 121.223 0.187 0.000 2.464 273 L HA 0.099 4.439 4.340 -0.000 0.000 0.264 273 L C 0.550 177.471 176.870 0.086 0.000 1.199 273 L CA -0.423 54.501 54.840 0.140 0.000 0.818 273 L CB 0.215 42.363 42.059 0.148 0.000 1.102 273 L HN 0.006 nan 8.230 nan 0.000 0.473 274 K N 1.909 122.292 120.400 -0.028 0.000 2.436 274 K HA -0.006 4.314 4.320 -0.000 0.000 0.275 274 K C 0.008 176.437 176.600 -0.285 0.000 0.999 274 K CA -0.225 56.004 56.287 -0.097 0.000 0.980 274 K CB 0.526 32.973 32.500 -0.088 0.000 0.919 274 K HN 0.398 nan 8.250 nan 0.000 0.484 275 K N 2.619 122.844 120.400 -0.290 0.000 2.472 275 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 275 K C 0.509 176.956 176.600 -0.255 0.000 1.028 275 K CA 1.252 57.306 56.287 -0.388 0.000 1.045 275 K CB -0.058 32.367 32.500 -0.126 0.000 0.902 275 K HN 0.837 nan 8.250 nan 0.000 0.478 276 G N 2.329 110.975 108.800 -0.258 0.000 2.148 276 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 276 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 276 G C 0.114 174.926 174.900 -0.148 0.000 0.981 276 G CA 0.093 45.103 45.100 -0.149 0.000 0.670 276 G HN 0.675 nan 8.290 nan 0.000 0.528 277 V N 0.763 120.569 119.914 -0.180 0.000 2.814 277 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 277 V C 0.899 176.925 176.094 -0.113 0.000 1.089 277 V CA 0.450 62.668 62.300 -0.136 0.000 1.212 277 V CB 0.674 32.428 31.823 -0.116 0.000 0.912 277 V HN 0.362 nan 8.190 nan 0.000 0.497 278 L N 7.574 128.727 121.223 -0.117 0.000 2.282 278 L HA 0.555 4.895 4.340 -0.000 0.000 0.288 278 L C -0.271 176.504 176.870 -0.159 0.000 1.033 278 L CA -0.322 54.442 54.840 -0.126 0.000 0.807 278 L CB 1.419 43.403 42.059 -0.126 0.000 1.209 278 L HN 0.499 nan 8.230 nan 0.000 0.423 279 I N 3.719 124.170 120.570 -0.198 0.000 2.378 279 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 279 I C -0.476 175.351 176.117 -0.483 0.000 0.992 279 I CA -0.827 60.297 61.300 -0.293 0.000 1.154 279 I CB 2.189 40.055 38.000 -0.224 0.000 1.315 279 I HN 0.210 nan 8.210 nan 0.000 0.448 280 V N 5.156 124.816 119.914 -0.423 0.000 2.398 280 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 280 V C -0.332 175.493 176.094 -0.447 0.000 1.026 280 V CA -0.532 61.497 62.300 -0.452 0.000 0.868 280 V CB 1.645 33.291 31.823 -0.295 0.000 0.982 280 V HN 0.737 nan 8.190 nan 0.000 0.443 281 N N 3.585 121.970 118.700 -0.525 0.000 2.648 281 N HA 0.321 5.061 4.740 -0.000 0.000 0.261 281 N C -0.282 175.083 175.510 -0.242 0.000 1.138 281 N CA -0.313 52.528 53.050 -0.347 0.000 0.804 281 N CB 0.857 39.164 38.487 -0.301 0.000 1.237 281 N HN 0.474 nan 8.380 nan 0.000 0.532 282 N N 1.236 119.835 118.700 -0.167 0.000 2.251 282 N HA 0.305 5.045 4.740 -0.000 0.000 0.217 282 N C 0.754 176.227 175.510 -0.062 0.000 1.124 282 N CA 0.091 53.079 53.050 -0.104 0.000 0.843 282 N CB 0.891 39.338 38.487 -0.068 0.000 1.024 282 N HN 0.591 nan 8.380 nan 0.000 0.501 283 A N 0.297 123.080 122.820 -0.061 0.000 1.974 283 A HA 0.341 4.661 4.320 -0.000 0.000 0.219 283 A C 0.575 178.151 177.584 -0.014 0.000 1.479 283 A CA 0.886 52.909 52.037 -0.024 0.000 0.615 283 A CB 0.426 19.415 19.000 -0.019 0.000 1.130 283 A HN 0.024 nan 8.150 nan 0.000 0.497 284 R N -2.286 118.222 120.500 0.014 0.000 2.668 284 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 284 R C 0.848 177.209 176.300 0.102 0.000 1.019 284 R CA 0.103 56.231 56.100 0.048 0.000 0.894 284 R CB 1.088 31.436 30.300 0.080 0.000 1.228 284 R HN 0.435 nan 8.270 nan 0.000 0.460 285 G N 0.738 109.620 108.800 0.136 0.000 2.408 285 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 285 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 285 G C 0.935 175.971 174.900 0.227 0.000 1.150 285 G CA 0.925 46.172 45.100 0.245 0.000 0.776 285 G HN 0.589 nan 8.290 nan 0.000 0.542 286 A N 0.112 123.018 122.820 0.144 0.000 2.239 286 A HA 0.323 4.643 4.320 -0.000 0.000 0.209 286 A C 2.073 179.742 177.584 0.142 0.000 1.171 286 A CA 0.177 52.285 52.037 0.118 0.000 0.768 286 A CB -0.332 18.719 19.000 0.085 0.000 0.790 286 A HN 0.404 nan 8.150 nan 0.000 0.478 287 I N -0.308 120.363 120.570 0.169 0.000 2.546 287 I HA -0.090 4.080 4.170 -0.000 0.000 0.255 287 I C 0.478 176.757 176.117 0.270 0.000 1.163 287 I CA 0.361 61.780 61.300 0.198 0.000 1.457 287 I CB -0.137 37.967 38.000 0.173 0.000 1.092 287 I HN 0.273 nan 8.210 nan 0.000 0.434 288 M N 0.821 120.586 119.600 0.276 0.000 2.314 288 M HA 0.261 4.741 4.480 -0.000 0.000 0.342 288 M C 0.018 176.472 176.300 0.257 0.000 1.171 288 M CA -0.128 55.359 55.300 0.312 0.000 1.098 288 M CB 0.442 33.255 32.600 0.356 0.000 1.559 288 M HN -0.009 nan 8.290 nan 0.000 0.459 289 E N 1.734 122.062 120.200 0.213 0.000 2.316 289 E HA 0.108 4.458 4.350 -0.000 0.000 0.275 289 E C 0.890 177.596 176.600 0.177 0.000 1.029 289 E CA -0.171 56.313 56.400 0.140 0.000 0.871 289 E CB 1.657 31.414 29.700 0.096 0.000 1.022 289 E HN 0.510 nan 8.360 nan 0.000 0.418 290 R N 2.773 123.317 120.500 0.074 0.000 2.097 290 R HA -0.272 4.068 4.340 -0.000 0.000 0.236 290 R C 1.950 178.352 176.300 0.170 0.000 1.135 290 R CA 2.009 58.121 56.100 0.019 0.000 0.934 290 R CB -0.031 30.085 30.300 -0.307 0.000 0.846 290 R HN 0.446 nan 8.270 nan 0.000 0.431 291 Q N 0.156 119.994 119.800 0.063 0.000 2.124 291 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 291 Q C 1.829 177.884 176.000 0.091 0.000 0.977 291 Q CA 2.064 57.909 55.803 0.071 0.000 0.850 291 Q CB -0.314 28.438 28.738 0.022 0.000 0.901 291 Q HN 0.483 nan 8.270 nan 0.000 0.429 292 A N -0.734 122.140 122.820 0.090 0.000 1.940 292 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 292 A C 2.249 179.880 177.584 0.079 0.000 1.176 292 A CA 1.689 53.773 52.037 0.078 0.000 0.631 292 A CB -0.811 18.238 19.000 0.082 0.000 0.814 292 A HN 0.270 nan 8.150 nan 0.000 0.446 293 V N -0.471 119.504 119.914 0.102 0.000 2.307 293 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 293 V C 2.586 178.670 176.094 -0.018 0.000 1.045 293 V CA 1.930 64.215 62.300 -0.025 0.000 1.024 293 V CB -0.816 30.847 31.823 -0.267 0.000 0.651 293 V HN 0.376 nan 8.190 nan 0.000 0.449 294 V N 0.459 120.435 119.914 0.104 0.000 2.252 294 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 294 V C 2.316 178.448 176.094 0.064 0.000 1.056 294 V CA 2.434 64.796 62.300 0.105 0.000 1.022 294 V CB -0.783 31.141 31.823 0.169 0.000 0.641 294 V HN 0.574 nan 8.190 nan 0.000 0.445 295 D N 0.360 120.796 120.400 0.060 0.000 2.097 295 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 295 D C 2.168 178.495 176.300 0.046 0.000 0.989 295 D CA 1.762 55.790 54.000 0.046 0.000 0.827 295 D CB -0.410 40.411 40.800 0.036 0.000 0.966 295 D HN 0.468 nan 8.370 nan 0.000 0.456 296 A N 0.453 123.302 122.820 0.049 0.000 2.066 296 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 296 A C 2.448 180.077 177.584 0.076 0.000 1.157 296 A CA 0.651 52.735 52.037 0.078 0.000 0.670 296 A CB -0.376 18.687 19.000 0.104 0.000 0.804 296 A HN 0.127 nan 8.150 nan 0.000 0.453 297 V N -0.129 119.805 119.914 0.033 0.000 2.323 297 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 297 V C 2.331 178.449 176.094 0.040 0.000 1.041 297 V CA 2.131 64.443 62.300 0.019 0.000 1.025 297 V CB -0.698 31.110 31.823 -0.026 0.000 0.656 297 V HN 0.625 nan 8.190 nan 0.000 0.451 298 E N 0.578 120.806 120.200 0.046 0.000 2.160 298 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 298 E C 2.235 178.867 176.600 0.052 0.000 0.991 298 E CA 1.581 58.012 56.400 0.052 0.000 0.810 298 E CB -0.150 29.582 29.700 0.053 0.000 0.742 298 E HN 0.738 nan 8.360 nan 0.000 0.466 299 S N -1.467 114.268 115.700 0.058 0.000 2.501 299 S HA 0.127 4.597 4.470 -0.000 0.000 0.220 299 S C 1.668 176.312 174.600 0.074 0.000 0.997 299 S CA 0.519 58.757 58.200 0.063 0.000 0.919 299 S CB 0.651 63.891 63.200 0.066 0.000 0.778 299 S HN 0.370 nan 8.310 nan 0.000 0.523 300 G N 0.580 109.424 108.800 0.073 0.000 2.195 300 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.246 300 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.246 300 G C 0.533 175.466 174.900 0.056 0.000 0.984 300 G CA 0.632 45.767 45.100 0.059 0.000 0.633 300 G HN 0.644 nan 8.290 nan 0.000 0.525 301 H N 0.331 119.409 119.070 0.014 0.000 2.353 301 H HA 0.220 4.776 4.556 -0.000 0.000 0.300 301 H C 1.430 176.761 175.328 0.006 0.000 1.090 301 H CA 1.776 57.831 56.048 0.010 0.000 1.327 301 H CB -0.029 29.740 29.762 0.012 0.000 1.383 301 H HN 0.474 nan 8.280 nan 0.000 0.508 302 I N 0.832 121.426 120.570 0.039 0.000 2.325 302 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 302 I C 1.543 177.644 176.117 -0.026 0.000 1.019 302 I CA 0.090 61.379 61.300 -0.017 0.000 1.302 302 I CB 1.865 39.878 38.000 0.021 0.000 1.401 302 I HN 0.350 nan 8.210 nan 0.000 0.485 303 G N 4.609 113.376 108.800 -0.056 0.000 2.421 303 G HA2 0.270 4.230 3.960 -0.000 0.000 0.217 303 G HA3 0.270 4.230 3.960 -0.000 0.000 0.217 303 G C 0.619 175.502 174.900 -0.029 0.000 1.143 303 G CA 0.605 45.681 45.100 -0.040 0.000 0.784 303 G HN 0.779 nan 8.290 nan 0.000 0.541 304 G N -1.940 106.837 108.800 -0.038 0.000 2.655 304 G HA2 0.439 4.399 3.960 -0.000 0.000 0.296 304 G HA3 0.439 4.399 3.960 -0.000 0.000 0.296 304 G C -2.331 172.543 174.900 -0.044 0.000 1.485 304 G CA -0.695 44.384 45.100 -0.036 0.000 0.869 304 G HN 0.164 nan 8.290 nan 0.000 0.540 305 Y N 1.012 121.189 120.300 -0.205 0.000 2.406 305 Y HA 0.765 5.315 4.550 -0.000 0.000 0.340 305 Y C -0.422 175.299 175.900 -0.299 0.000 0.975 305 Y CA -0.809 57.111 58.100 -0.300 0.000 1.056 305 Y CB 2.533 40.731 38.460 -0.438 0.000 1.210 305 Y HN 0.733 nan 8.280 nan 0.000 0.448 306 S N 3.897 119.144 115.700 -0.754 0.000 2.619 306 S HA 0.901 5.371 4.470 -0.000 0.000 0.280 306 S C -0.825 173.409 174.600 -0.609 0.000 1.150 306 S CA 0.196 58.092 58.200 -0.506 0.000 0.978 306 S CB 1.024 64.046 63.200 -0.298 0.000 1.041 306 S HN 1.327 nan 8.310 nan 0.000 0.485 307 G N 2.128 110.673 108.800 -0.425 0.000 2.506 307 G HA2 0.427 4.387 3.960 -0.000 0.000 0.292 307 G HA3 0.427 4.387 3.960 -0.000 0.000 0.292 307 G C -0.879 173.909 174.900 -0.187 0.000 1.425 307 G CA -0.329 44.575 45.100 -0.327 0.000 0.788 307 G HN 0.605 nan 8.290 nan 0.000 0.490 308 D N -1.564 118.779 120.400 -0.095 0.000 2.398 308 D HA 0.097 4.737 4.640 -0.000 0.000 0.210 308 D C 1.029 177.397 176.300 0.113 0.000 1.094 308 D CA 0.457 54.509 54.000 0.086 0.000 0.839 308 D CB 0.458 41.353 40.800 0.157 0.000 0.963 308 D HN 0.709 nan 8.370 nan 0.000 0.506 309 V N -2.587 117.254 119.914 -0.121 0.000 2.581 309 V HA 0.841 4.961 4.120 -0.000 0.000 0.303 309 V C -1.354 174.726 176.094 -0.023 0.000 1.041 309 V CA -0.902 61.356 62.300 -0.070 0.000 0.907 309 V CB 1.288 32.993 31.823 -0.196 0.000 0.994 309 V HN 0.018 nan 8.190 nan 0.000 0.442 310 W N 0.917 122.235 121.300 0.030 0.000 3.062 310 W HA 0.725 5.385 4.660 -0.000 0.000 0.336 310 W C -1.183 175.327 176.519 -0.015 0.000 1.224 310 W CA -0.561 56.776 57.345 -0.013 0.000 1.159 310 W CB 1.498 30.874 29.460 -0.140 0.000 1.454 310 W HN 0.694 nan 8.180 nan 0.000 0.569 311 D N 1.752 122.254 120.400 0.170 0.000 2.549 311 D HA 0.491 5.131 4.640 -0.000 0.000 0.251 311 D C -2.375 174.008 176.300 0.138 0.000 1.153 311 D CA -1.801 52.270 54.000 0.118 0.000 0.861 311 D CB 2.048 42.860 40.800 0.019 0.000 1.207 311 D HN -0.079 nan 8.370 nan 0.000 0.543 312 P HA 0.365 nan 4.420 nan 0.000 0.301 312 P C -1.062 176.359 177.300 0.202 0.000 1.309 312 P CA -0.631 62.554 63.100 0.141 0.000 0.782 312 P CB 1.152 32.874 31.700 0.037 0.000 1.282 313 Q N -0.498 119.463 119.800 0.269 0.000 2.337 313 Q HA 0.445 4.785 4.340 -0.000 0.000 0.270 313 Q C -2.446 173.605 176.000 0.085 0.000 1.043 313 Q CA -2.057 53.834 55.803 0.145 0.000 0.794 313 Q CB 1.652 30.489 28.738 0.166 0.000 1.281 313 Q HN 0.295 nan 8.270 nan 0.000 0.446 314 P HA -0.035 nan 4.420 nan 0.000 0.267 314 P C -1.089 176.169 177.300 -0.069 0.000 1.200 314 P CA 0.067 63.163 63.100 -0.008 0.000 0.772 314 P CB 0.476 32.197 31.700 0.034 0.000 0.855 315 A N 4.702 127.360 122.820 -0.271 0.000 2.451 315 A HA 0.396 4.716 4.320 -0.000 0.000 0.266 315 A C -1.931 175.559 177.584 -0.157 0.000 1.119 315 A CA -1.029 50.833 52.037 -0.292 0.000 0.786 315 A CB -1.180 17.259 19.000 -0.935 0.000 1.061 315 A HN 0.409 nan 8.150 nan 0.000 0.503 316 P HA 0.041 nan 4.420 nan 0.000 0.269 316 P C 0.952 178.276 177.300 0.041 0.000 1.217 316 P CA -0.331 62.785 63.100 0.026 0.000 0.783 316 P CB 0.571 32.303 31.700 0.054 0.000 0.898 317 K N 1.739 122.172 120.400 0.056 0.000 2.089 317 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 317 K C 1.013 177.755 176.600 0.237 0.000 1.048 317 K CA 2.202 58.556 56.287 0.112 0.000 0.926 317 K CB -0.314 32.244 32.500 0.096 0.000 0.714 317 K HN 0.570 nan 8.250 nan 0.000 0.448 318 D N -0.895 119.627 120.400 0.203 0.000 2.340 318 D HA -0.122 4.518 4.640 -0.000 0.000 0.220 318 D C 0.279 176.760 176.300 0.301 0.000 1.039 318 D CA -0.033 54.122 54.000 0.259 0.000 0.866 318 D CB -0.594 40.277 40.800 0.117 0.000 0.913 318 D HN 0.190 nan 8.370 nan 0.000 0.523 319 H N 2.387 121.556 119.070 0.165 0.000 3.157 319 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 319 H C -1.406 174.058 175.328 0.226 0.000 0.961 319 H CA -0.777 55.351 56.048 0.133 0.000 1.428 319 H CB 1.345 31.170 29.762 0.103 0.000 1.459 319 H HN 0.022 nan 8.280 nan 0.000 0.566 320 P HA -0.112 nan 4.420 nan 0.000 0.233 320 P C 1.183 178.790 177.300 0.512 0.000 1.167 320 P CA 0.607 63.931 63.100 0.373 0.000 0.770 320 P CB -0.003 31.818 31.700 0.203 0.000 0.837 321 W N 1.476 123.033 121.300 0.429 0.000 2.465 321 W HA 0.049 4.709 4.660 -0.000 0.000 0.268 321 W C 2.274 178.858 176.519 0.107 0.000 1.242 321 W CA 0.434 57.888 57.345 0.181 0.000 1.248 321 W CB -1.192 28.270 29.460 0.003 0.000 1.118 321 W HN 0.055 nan 8.180 nan 0.000 0.587 322 R N -1.287 119.395 120.500 0.303 0.000 2.193 322 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 322 R C 0.954 177.033 176.300 -0.368 0.000 1.110 322 R CA 1.374 57.361 56.100 -0.188 0.000 0.988 322 R CB -0.494 29.280 30.300 -0.876 0.000 0.871 322 R HN 0.286 nan 8.270 nan 0.000 0.458 323 Y N -0.380 120.071 120.300 0.250 0.000 2.527 323 Y HA 0.244 4.794 4.550 -0.000 0.000 0.247 323 Y C 0.716 176.696 175.900 0.133 0.000 1.138 323 Y CA -0.955 57.245 58.100 0.167 0.000 1.228 323 Y CB 0.375 38.922 38.460 0.144 0.000 1.252 323 Y HN -0.045 nan 8.280 nan 0.000 0.531 324 M N 0.686 120.421 119.600 0.226 0.000 2.241 324 M HA 0.476 4.956 4.480 -0.000 0.000 0.335 324 M C -2.699 173.664 176.300 0.106 0.000 1.122 324 M CA -1.878 53.514 55.300 0.152 0.000 1.164 324 M CB 0.115 32.782 32.600 0.112 0.000 1.459 324 M HN -0.230 nan 8.290 nan 0.000 0.461 325 P HA 0.033 nan 4.420 nan 0.000 0.264 325 P C -0.549 176.782 177.300 0.051 0.000 1.183 325 P CA 0.498 63.641 63.100 0.072 0.000 0.763 325 P CB 0.226 31.965 31.700 0.064 0.000 0.807 326 N N -1.470 117.260 118.700 0.050 0.000 2.909 326 N HA -0.181 4.559 4.740 -0.000 0.000 0.242 326 N C -0.067 175.454 175.510 0.018 0.000 0.975 326 N CA 1.017 54.086 53.050 0.030 0.000 0.921 326 N CB -1.501 36.997 38.487 0.019 0.000 1.112 326 N HN 0.645 nan 8.380 nan 0.000 0.581 327 Q N 0.322 120.138 119.800 0.027 0.000 2.364 327 Q HA 0.572 4.911 4.340 -0.000 0.000 0.267 327 Q C 0.176 176.185 176.000 0.015 0.000 0.999 327 Q CA 0.511 56.322 55.803 0.012 0.000 0.886 327 Q CB 0.920 29.670 28.738 0.020 0.000 1.243 327 Q HN 0.264 nan 8.270 nan 0.000 0.415 328 A N 4.734 127.542 122.820 -0.019 0.000 3.214 328 A HA 0.393 4.713 4.320 -0.000 0.000 0.304 328 A C -0.644 176.919 177.584 -0.034 0.000 0.969 328 A CA -0.782 51.249 52.037 -0.011 0.000 0.986 328 A CB 0.105 19.093 19.000 -0.021 0.000 1.073 328 A HN 0.683 nan 8.150 nan 0.000 0.487 329 M N 1.222 120.824 119.600 0.005 0.000 2.247 329 M HA 0.440 4.920 4.480 -0.000 0.000 0.326 329 M C 0.715 177.099 176.300 0.140 0.000 1.134 329 M CA 0.281 55.598 55.300 0.028 0.000 1.136 329 M CB 0.848 33.489 32.600 0.069 0.000 1.454 329 M HN 0.646 nan 8.290 nan 0.000 0.467 330 T N -0.875 113.802 114.554 0.205 0.000 2.887 330 T HA 0.754 5.104 4.350 -0.000 0.000 0.292 330 T C -2.821 172.142 174.700 0.438 0.000 1.087 330 T CA -1.780 60.463 62.100 0.237 0.000 1.009 330 T CB 1.833 70.765 68.868 0.107 0.000 1.203 330 T HN 0.259 nan 8.240 nan 0.000 0.518 331 P HA 0.155 nan 4.420 nan 0.000 0.280 331 P C -0.544 176.960 177.300 0.341 0.000 1.278 331 P CA -0.388 62.845 63.100 0.221 0.000 0.787 331 P CB 0.041 31.743 31.700 0.003 0.000 1.163 332 H N -0.118 119.074 119.070 0.204 0.000 3.109 332 H HA 0.162 4.718 4.556 -0.000 0.000 0.266 332 H C 0.343 175.797 175.328 0.210 0.000 1.334 332 H CA -0.003 56.207 56.048 0.269 0.000 1.456 332 H CB -0.093 29.861 29.762 0.319 0.000 1.587 332 H HN 0.331 nan 8.280 nan 0.000 0.500 333 T N -1.049 113.689 114.554 0.307 0.000 2.966 333 T HA -0.075 4.275 4.350 -0.000 0.000 0.254 333 T C 2.084 176.802 174.700 0.030 0.000 0.961 333 T CA 0.277 62.393 62.100 0.027 0.000 0.915 333 T CB -0.110 68.737 68.868 -0.036 0.000 1.186 333 T HN 0.466 nan 8.240 nan 0.000 0.505 334 S N 1.860 117.665 115.700 0.175 0.000 2.382 334 S HA 0.103 4.573 4.470 -0.000 0.000 0.228 334 S C 2.139 176.812 174.600 0.121 0.000 1.027 334 S CA 1.075 59.342 58.200 0.111 0.000 0.991 334 S CB -1.163 62.098 63.200 0.103 0.000 0.823 334 S HN 0.641 nan 8.310 nan 0.000 0.469 335 G N -0.435 108.521 108.800 0.259 0.000 3.233 335 G HA2 0.260 4.220 3.960 -0.000 0.000 0.227 335 G HA3 0.260 4.220 3.960 -0.000 0.000 0.227 335 G C 0.603 175.568 174.900 0.108 0.000 1.175 335 G CA 0.474 45.760 45.100 0.310 0.000 0.781 335 G HN 0.519 nan 8.290 nan 0.000 0.542 336 T N 1.162 115.551 114.554 -0.274 0.000 3.415 336 T HA 0.288 4.638 4.350 -0.000 0.000 0.282 336 T C 1.025 175.590 174.700 -0.225 0.000 1.007 336 T CA 0.086 61.932 62.100 -0.422 0.000 0.958 336 T CB -0.575 67.613 68.868 -1.132 0.000 1.171 336 T HN 0.311 nan 8.240 nan 0.000 0.500 337 T N -0.167 114.304 114.554 -0.139 0.000 2.802 337 T HA 0.255 4.605 4.350 -0.000 0.000 0.305 337 T C 1.859 176.468 174.700 -0.151 0.000 1.053 337 T CA -0.813 61.204 62.100 -0.140 0.000 1.058 337 T CB 0.473 69.283 68.868 -0.096 0.000 0.988 337 T HN 0.034 nan 8.240 nan 0.000 0.539 338 I N 1.005 121.477 120.570 -0.163 0.000 2.208 338 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 338 I C 2.179 178.210 176.117 -0.142 0.000 1.097 338 I CA 1.557 62.763 61.300 -0.156 0.000 1.363 338 I CB -1.222 36.690 38.000 -0.147 0.000 1.051 338 I HN 0.718 nan 8.210 nan 0.000 0.413 339 D N 1.122 121.453 120.400 -0.114 0.000 2.117 339 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 339 D C 2.262 178.497 176.300 -0.108 0.000 0.987 339 D CA 1.560 55.502 54.000 -0.097 0.000 0.829 339 D CB -0.055 40.704 40.800 -0.067 0.000 0.961 339 D HN 0.314 nan 8.370 nan 0.000 0.460 340 A N 1.234 123.998 122.820 -0.093 0.000 1.883 340 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 340 A C 2.182 179.584 177.584 -0.303 0.000 1.186 340 A CA 1.719 53.722 52.037 -0.057 0.000 0.624 340 A CB -0.795 18.244 19.000 0.064 0.000 0.822 340 A HN 0.232 nan 8.150 nan 0.000 0.444 341 Q N -0.570 118.926 119.800 -0.507 0.000 2.096 341 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 341 Q C 2.109 177.695 176.000 -0.689 0.000 0.982 341 Q CA 1.478 56.681 55.803 -1.000 0.000 0.850 341 Q CB -0.368 28.071 28.738 -0.499 0.000 0.901 341 Q HN 0.680 nan 8.270 nan 0.000 0.422 342 L N 0.113 121.123 121.223 -0.355 0.000 2.042 342 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 342 L C 2.554 179.300 176.870 -0.207 0.000 1.076 342 L CA 1.362 56.063 54.840 -0.232 0.000 0.749 342 L CB -0.233 41.736 42.059 -0.149 0.000 0.893 342 L HN 0.179 nan 8.230 nan 0.000 0.432 343 R N -0.925 119.464 120.500 -0.185 0.000 2.062 343 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 343 R C 2.354 178.633 176.300 -0.035 0.000 1.128 343 R CA 1.668 57.714 56.100 -0.089 0.000 0.960 343 R CB -0.415 29.865 30.300 -0.034 0.000 0.855 343 R HN 0.462 nan 8.270 nan 0.000 0.432 344 Y N -1.069 119.217 120.300 -0.023 0.000 2.457 344 Y HA 0.250 4.800 4.550 -0.000 0.000 0.292 344 Y C 1.999 177.868 175.900 -0.052 0.000 1.125 344 Y CA 0.090 58.178 58.100 -0.019 0.000 1.254 344 Y CB -0.614 37.868 38.460 0.037 0.000 1.012 344 Y HN -0.083 nan 8.280 nan 0.000 0.555 345 A N 1.559 124.328 122.820 -0.084 0.000 1.873 345 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 345 A C 2.516 180.044 177.584 -0.093 0.000 1.186 345 A CA 1.802 53.795 52.037 -0.074 0.000 0.616 345 A CB -1.342 17.547 19.000 -0.185 0.000 0.823 345 A HN 0.600 nan 8.150 nan 0.000 0.442 346 A N -0.421 122.330 122.820 -0.115 0.000 1.902 346 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 346 A C 2.384 179.896 177.584 -0.120 0.000 1.181 346 A CA 1.915 53.875 52.037 -0.129 0.000 0.623 346 A CB -1.351 17.583 19.000 -0.111 0.000 0.818 346 A HN 0.731 nan 8.150 nan 0.000 0.443 347 G N -1.353 107.402 108.800 -0.075 0.000 2.422 347 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 347 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 347 G C 1.530 176.348 174.900 -0.136 0.000 1.140 347 G CA 1.600 46.648 45.100 -0.087 0.000 0.775 347 G HN 0.436 nan 8.290 nan 0.000 0.545 348 T N 0.202 114.698 114.554 -0.097 0.000 2.770 348 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 348 T C 2.220 176.807 174.700 -0.188 0.000 1.039 348 T CA 1.377 63.403 62.100 -0.124 0.000 1.142 348 T CB -0.109 68.751 68.868 -0.014 0.000 0.868 348 T HN 0.345 nan 8.240 nan 0.000 0.435 349 K N 0.896 121.167 120.400 -0.216 0.000 2.032 349 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 349 K C 2.110 178.518 176.600 -0.320 0.000 1.048 349 K CA 2.048 58.118 56.287 -0.362 0.000 0.927 349 K CB -0.294 31.921 32.500 -0.476 0.000 0.712 349 K HN 0.231 nan 8.250 nan 0.000 0.441 350 D N 0.200 120.459 120.400 -0.235 0.000 2.106 350 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 350 D C 1.972 178.181 176.300 -0.152 0.000 0.997 350 D CA 1.952 55.858 54.000 -0.157 0.000 0.834 350 D CB 0.011 40.738 40.800 -0.122 0.000 0.956 350 D HN 0.232 nan 8.370 nan 0.000 0.448 351 M N -0.501 118.925 119.600 -0.289 0.000 2.149 351 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 351 M C 2.295 178.429 176.300 -0.277 0.000 1.064 351 M CA 0.990 55.983 55.300 -0.511 0.000 1.102 351 M CB -0.247 31.687 32.600 -1.110 0.000 1.369 351 M HN 0.163 nan 8.290 nan 0.000 0.408 352 L N -0.231 120.851 121.223 -0.235 0.000 2.046 352 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 352 L C 2.273 179.079 176.870 -0.107 0.000 1.077 352 L CA 1.380 56.078 54.840 -0.238 0.000 0.747 352 L CB -0.713 41.294 42.059 -0.088 0.000 0.896 352 L HN 0.317 nan 8.230 nan 0.000 0.432 353 E N -0.031 120.276 120.200 0.178 0.000 2.097 353 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 353 E C 2.368 179.114 176.600 0.243 0.000 1.000 353 E CA 1.304 57.915 56.400 0.351 0.000 0.804 353 E CB -0.090 29.754 29.700 0.239 0.000 0.740 353 E HN 0.408 nan 8.360 nan 0.000 0.454 354 R N -0.278 120.336 120.500 0.191 0.000 2.062 354 R HA -0.157 4.182 4.340 -0.000 0.000 0.231 354 R C 2.377 178.847 176.300 0.283 0.000 1.136 354 R CA 1.401 57.651 56.100 0.251 0.000 0.948 354 R CB -0.545 29.961 30.300 0.343 0.000 0.845 354 R HN 0.229 nan 8.270 nan 0.000 0.430 355 Y N 0.970 121.391 120.300 0.201 0.000 2.102 355 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 355 Y C 1.808 177.772 175.900 0.107 0.000 1.178 355 Y CA 1.614 59.785 58.100 0.118 0.000 1.146 355 Y CB -0.501 37.965 38.460 0.010 0.000 0.968 355 Y HN -0.012 nan 8.280 nan 0.000 0.504 356 F N -0.230 119.790 119.950 0.117 0.000 2.325 356 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 356 F C 1.899 177.685 175.800 -0.024 0.000 1.090 356 F CA 0.808 58.803 58.000 -0.009 0.000 1.392 356 F CB -0.119 38.940 39.000 0.098 0.000 1.053 356 F HN -0.064 nan 8.300 nan 0.000 0.521 357 K N 0.214 120.734 120.400 0.201 0.000 2.417 357 K HA 0.178 4.498 4.320 -0.000 0.000 0.196 357 K C 1.216 177.848 176.600 0.052 0.000 1.023 357 K CA 0.472 56.828 56.287 0.115 0.000 1.122 357 K CB 0.181 32.758 32.500 0.128 0.000 0.850 357 K HN 0.252 nan 8.250 nan 0.000 0.521 358 G N 2.168 110.972 108.800 0.007 0.000 2.198 358 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 358 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 358 G C -0.499 174.406 174.900 0.008 0.000 1.025 358 G CA 0.256 45.340 45.100 -0.026 0.000 0.769 358 G HN 0.421 nan 8.290 nan 0.000 0.507 359 E N 0.378 120.611 120.200 0.055 0.000 2.242 359 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 359 E C -0.484 176.152 176.600 0.060 0.000 1.002 359 E CA -1.011 55.431 56.400 0.069 0.000 0.841 359 E CB 0.909 30.671 29.700 0.104 0.000 1.109 359 E HN 0.185 nan 8.360 nan 0.000 0.394 360 D N 1.264 121.695 120.400 0.051 0.000 2.399 360 D HA 0.076 4.716 4.640 -0.000 0.000 0.241 360 D C -0.271 176.149 176.300 0.200 0.000 1.133 360 D CA 0.203 54.239 54.000 0.060 0.000 0.890 360 D CB 0.353 41.214 40.800 0.102 0.000 1.201 360 D HN 0.130 nan 8.370 nan 0.000 0.432 361 F N 0.930 120.980 119.950 0.167 0.000 2.399 361 F HA 0.277 4.804 4.527 -0.000 0.000 0.313 361 F C -1.397 174.408 175.800 0.009 0.000 1.202 361 F CA -2.559 55.402 58.000 -0.066 0.000 1.192 361 F CB -1.149 37.570 39.000 -0.468 0.000 1.256 361 F HN 0.069 nan 8.300 nan 0.000 0.558 362 P HA 0.046 nan 4.420 nan 0.000 0.265 362 P C 0.680 178.078 177.300 0.163 0.000 1.193 362 P CA 0.448 63.622 63.100 0.123 0.000 0.765 362 P CB 0.299 32.032 31.700 0.055 0.000 0.823 363 T N 1.614 116.293 114.554 0.209 0.000 2.699 363 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 363 T C 1.446 176.292 174.700 0.244 0.000 1.036 363 T CA 1.616 63.885 62.100 0.281 0.000 1.147 363 T CB -0.458 68.507 68.868 0.163 0.000 0.862 363 T HN 0.617 nan 8.240 nan 0.000 0.446 364 E N 1.615 121.899 120.200 0.140 0.000 2.401 364 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 364 E C 1.281 177.934 176.600 0.088 0.000 1.023 364 E CA 0.918 57.383 56.400 0.109 0.000 0.859 364 E CB -0.447 29.298 29.700 0.074 0.000 0.780 364 E HN 0.377 nan 8.360 nan 0.000 0.523 365 N N 0.030 118.755 118.700 0.041 0.000 2.416 365 N HA -0.007 4.733 4.740 -0.000 0.000 0.177 365 N C -0.356 175.125 175.510 -0.049 0.000 1.036 365 N CA 0.289 53.308 53.050 -0.052 0.000 0.901 365 N CB -0.215 38.173 38.487 -0.165 0.000 0.976 365 N HN 0.225 nan 8.380 nan 0.000 0.444 366 Y N 0.567 120.935 120.300 0.113 0.000 2.465 366 Y HA 0.043 4.593 4.550 -0.000 0.000 0.331 366 Y C 1.543 177.462 175.900 0.031 0.000 1.102 366 Y CA -0.288 57.864 58.100 0.088 0.000 1.358 366 Y CB 0.745 39.245 38.460 0.067 0.000 1.213 366 Y HN -0.071 nan 8.280 nan 0.000 0.525 367 I N 2.240 122.886 120.570 0.125 0.000 3.039 367 I HA 0.051 4.221 4.170 -0.000 0.000 0.270 367 I C 0.171 176.262 176.117 -0.043 0.000 1.150 367 I CA 0.680 61.955 61.300 -0.041 0.000 1.448 367 I CB -0.119 37.744 38.000 -0.229 0.000 1.197 367 I HN 0.206 nan 8.210 nan 0.000 0.450 368 V N 2.286 122.208 119.914 0.013 0.000 2.483 368 V HA 0.438 4.558 4.120 -0.000 0.000 0.297 368 V C -0.288 175.836 176.094 0.050 0.000 1.027 368 V CA -0.796 61.506 62.300 0.004 0.000 0.855 368 V CB 2.567 34.371 31.823 -0.033 0.000 0.995 368 V HN 0.183 nan 8.190 nan 0.000 0.424 369 K N 3.093 123.478 120.400 -0.025 0.000 2.535 369 K HA 0.398 4.718 4.320 -0.000 0.000 0.250 369 K C -0.911 175.618 176.600 -0.119 0.000 0.948 369 K CA -0.491 55.719 56.287 -0.129 0.000 0.796 369 K CB 1.387 33.638 32.500 -0.414 0.000 1.216 369 K HN 0.721 nan 8.250 nan 0.000 0.432 370 D N 3.043 123.385 120.400 -0.096 0.000 2.800 370 D HA -0.173 4.467 4.640 -0.000 0.000 0.232 370 D C 0.563 176.835 176.300 -0.047 0.000 1.137 370 D CA 1.745 55.702 54.000 -0.072 0.000 0.718 370 D CB -1.175 39.570 40.800 -0.093 0.000 1.084 370 D HN 1.113 nan 8.370 nan 0.000 0.432 371 G N -0.158 108.622 108.800 -0.034 0.000 2.155 371 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 371 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 371 G C 0.007 174.894 174.900 -0.022 0.000 0.983 371 G CA 0.765 45.851 45.100 -0.023 0.000 0.676 371 G HN 0.513 nan 8.290 nan 0.000 0.528 372 E N -0.735 119.447 120.200 -0.029 0.000 2.187 372 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 372 E C -0.556 176.036 176.600 -0.014 0.000 0.896 372 E CA -1.073 55.316 56.400 -0.020 0.000 0.766 372 E CB 2.126 31.811 29.700 -0.025 0.000 1.142 372 E HN 0.110 nan 8.360 nan 0.000 0.408 373 L N 2.465 123.688 121.223 -0.000 0.000 2.326 373 L HA 0.393 4.733 4.340 -0.000 0.000 0.278 373 L C -0.170 176.727 176.870 0.044 0.000 1.092 373 L CA 0.056 54.899 54.840 0.004 0.000 0.810 373 L CB 0.923 42.993 42.059 0.019 0.000 1.153 373 L HN 0.679 nan 8.230 nan 0.000 0.439 374 A N 7.070 129.927 122.820 0.061 0.000 2.520 374 A HA 0.278 4.598 4.320 -0.000 0.000 0.235 374 A C -1.531 176.149 177.584 0.159 0.000 1.065 374 A CA -0.449 51.660 52.037 0.121 0.000 0.764 374 A CB -0.621 18.479 19.000 0.166 0.000 1.002 374 A HN 0.787 nan 8.150 nan 0.000 0.502 375 P HA -0.225 nan 4.420 nan 0.000 0.218 375 P C 1.185 178.549 177.300 0.106 0.000 1.148 375 P CA 1.540 64.698 63.100 0.098 0.000 0.822 375 P CB -0.009 31.732 31.700 0.069 0.000 0.784 376 Q N -0.988 118.888 119.800 0.126 0.000 2.436 376 Q HA -0.144 4.196 4.340 -0.000 0.000 0.209 376 Q C 1.044 177.034 176.000 -0.017 0.000 0.965 376 Q CA 1.328 57.161 55.803 0.049 0.000 0.910 376 Q CB -0.949 27.800 28.738 0.018 0.000 0.980 376 Q HN 0.309 nan 8.270 nan 0.000 0.491 377 Y N 0.822 121.146 120.300 0.040 0.000 2.462 377 Y HA 0.293 4.843 4.550 -0.000 0.000 0.261 377 Y C 1.045 176.966 175.900 0.036 0.000 1.146 377 Y CA -0.378 57.745 58.100 0.039 0.000 1.283 377 Y CB 0.567 39.049 38.460 0.036 0.000 1.090 377 Y HN 0.011 nan 8.280 nan 0.000 0.526 378 R N 0.000 120.592 120.500 0.154 0.000 2.786 378 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 378 R CA 0.000 56.159 56.100 0.099 0.000 0.921 378 R CB 0.000 30.348 30.300 0.079 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535