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 1afr_1_C DATA FIRST_RESID 19 DATA SEQUENCE MPPREVHVQV THSMPPQKIE IFKSLDNWAE ENILVHLKPV EKCWQPQDFL DATA SEQUENCE PDPASDGFDE QVRELRERAK EIPDDYFVVL VGDMITEEAL PTYQTMLNTL DATA SEQUENCE DGVRDETGAS PTSWAIWTRA WTAEENRHGD LLNKYLYLSG RVDMRQIEKT DATA SEQUENCE IQYLIGSGMD PRTENSPYLG FIYTSFQERA TFISHGNTAR QAKEHGDIKL DATA SEQUENCE AQICGTIAAD EKRHETAYTK IVEKLFEIDP DGTVLAFADM MRKKISMPAH DATA SEQUENCE LMYDGRDDNL FDHFSAVAQR LGVYTAKDYA DILEFLVGRW KVDKLTGLSA DATA SEQUENCE EGQKAQDYVC RLPPRIRRLE ERAQGRAKEA PTMPFSWIFD RQVKL 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 175.770 176.300 -0.883 0.000 1.140 19 M CA 0.000 55.112 55.300 -0.313 0.000 0.988 19 M CB 0.000 32.499 32.600 -0.169 0.000 1.302 20 P HA 0.250 nan 4.420 nan 0.000 0.268 20 P C -2.567 174.465 177.300 -0.445 0.000 1.204 20 P CA -0.637 61.998 63.100 -0.774 0.000 0.768 20 P CB -0.341 31.195 31.700 -0.273 0.000 0.842 21 P HA 0.182 nan 4.420 nan 0.000 0.270 21 P C -0.024 177.201 177.300 -0.124 0.000 1.242 21 P CA 0.250 63.232 63.100 -0.197 0.000 0.768 21 P CB 0.541 32.165 31.700 -0.128 0.000 0.820 22 R N 1.850 122.297 120.500 -0.088 0.000 2.553 22 R HA 0.292 4.631 4.340 -0.001 0.000 0.263 22 R C 0.397 176.693 176.300 -0.007 0.000 1.066 22 R CA -0.829 55.243 56.100 -0.047 0.000 1.135 22 R CB 0.675 30.952 30.300 -0.038 0.000 1.148 22 R HN 0.414 nan 8.270 nan 0.000 0.558 23 E N 1.559 121.777 120.200 0.031 0.000 2.344 23 E HA 0.003 4.352 4.350 -0.001 0.000 0.270 23 E C 0.522 177.150 176.600 0.046 0.000 1.021 23 E CA 0.141 56.605 56.400 0.107 0.000 0.887 23 E CB 1.246 31.030 29.700 0.139 0.000 0.997 23 E HN 0.440 nan 8.360 nan 0.000 0.429 24 V N 0.319 120.223 119.914 -0.018 0.000 3.444 24 V HA 0.179 4.298 4.120 -0.001 0.000 0.308 24 V C 0.061 175.991 176.094 -0.274 0.000 1.371 24 V CA -0.081 62.124 62.300 -0.159 0.000 1.141 24 V CB -0.801 30.899 31.823 -0.205 0.000 1.037 24 V HN 0.424 nan 8.190 nan 0.000 0.433 25 H N 0.354 119.434 119.070 0.017 0.000 2.499 25 H HA 0.674 5.229 4.556 -0.001 0.000 0.340 25 H C 0.189 175.516 175.328 -0.000 0.000 1.148 25 H CA -0.264 55.788 56.048 0.006 0.000 1.215 25 H CB 1.878 31.641 29.762 0.002 0.000 1.529 25 H HN 0.236 nan 8.280 nan 0.000 0.510 26 V N 0.605 120.586 119.914 0.111 0.000 3.139 26 V HA 0.078 4.197 4.120 -0.001 0.000 0.307 26 V C 0.333 176.454 176.094 0.046 0.000 1.095 26 V CA -0.707 61.626 62.300 0.055 0.000 1.160 26 V CB 0.767 32.611 31.823 0.035 0.000 1.003 26 V HN 0.843 nan 8.190 nan 0.000 0.489 27 Q N 1.692 121.506 119.800 0.023 0.000 2.368 27 Q HA 0.613 4.952 4.340 -0.001 0.000 0.256 27 Q C -1.328 174.671 176.000 -0.002 0.000 0.980 27 Q CA -0.469 55.338 55.803 0.007 0.000 0.887 27 Q CB 1.537 30.278 28.738 0.006 0.000 1.221 27 Q HN 0.824 nan 8.270 nan 0.000 0.458 28 V N 3.879 123.782 119.914 -0.018 0.000 2.448 28 V HA 0.516 4.635 4.120 -0.001 0.000 0.295 28 V C -0.066 176.001 176.094 -0.045 0.000 1.025 28 V CA -0.614 61.673 62.300 -0.021 0.000 0.859 28 V CB 1.705 33.513 31.823 -0.025 0.000 0.988 28 V HN 0.924 nan 8.190 nan 0.000 0.431 29 T N 0.314 114.857 114.554 -0.018 0.000 2.912 29 T HA 0.520 4.870 4.350 -0.001 0.000 0.288 29 T C 0.028 174.746 174.700 0.030 0.000 1.030 29 T CA -0.479 61.589 62.100 -0.055 0.000 1.020 29 T CB 1.103 69.984 68.868 0.021 0.000 1.056 29 T HN 0.840 nan 8.240 nan 0.000 0.480 30 H N 0.703 119.738 119.070 -0.057 0.000 2.692 30 H HA -0.165 4.390 4.556 -0.001 0.000 0.316 30 H C 1.191 176.492 175.328 -0.045 0.000 1.176 30 H CA 0.788 56.803 56.048 -0.055 0.000 1.142 30 H CB -1.797 27.938 29.762 -0.045 0.000 1.475 30 H HN 0.909 nan 8.280 nan 0.000 0.423 31 S N -0.894 114.811 115.700 0.008 0.000 2.660 31 S HA 0.040 4.510 4.470 -0.001 0.000 0.228 31 S C 0.926 175.526 174.600 0.000 0.000 0.966 31 S CA -0.029 58.170 58.200 -0.002 0.000 0.940 31 S CB 0.296 63.478 63.200 -0.030 0.000 0.773 31 S HN 0.474 nan 8.310 nan 0.000 0.535 32 M N 2.332 121.944 119.600 0.021 0.000 2.209 32 M HA 0.429 4.908 4.480 -0.001 0.000 0.355 32 M C -2.924 173.404 176.300 0.046 0.000 1.171 32 M CA -2.225 53.098 55.300 0.039 0.000 1.069 32 M CB 1.215 33.862 32.600 0.078 0.000 1.622 32 M HN -0.142 nan 8.290 nan 0.000 0.459 33 P HA 0.071 nan 4.420 nan 0.000 0.257 33 P C -2.268 175.062 177.300 0.050 0.000 1.189 33 P CA -0.543 62.573 63.100 0.028 0.000 0.780 33 P CB 0.041 31.748 31.700 0.012 0.000 0.772 34 P HA -0.268 nan 4.420 nan 0.000 0.218 34 P C 1.439 178.766 177.300 0.044 0.000 1.147 34 P CA 1.355 64.475 63.100 0.034 0.000 0.827 34 P CB -0.223 31.483 31.700 0.010 0.000 0.778 35 Q N -0.071 119.753 119.800 0.041 0.000 2.378 35 Q HA -0.090 4.250 4.340 -0.001 0.000 0.205 35 Q C 1.394 177.432 176.000 0.064 0.000 0.954 35 Q CA 1.321 57.149 55.803 0.042 0.000 0.901 35 Q CB -0.573 28.181 28.738 0.026 0.000 0.981 35 Q HN 0.262 nan 8.270 nan 0.000 0.483 36 K N 0.554 121.013 120.400 0.097 0.000 2.432 36 K HA 0.135 4.455 4.320 -0.001 0.000 0.196 36 K C 1.947 178.672 176.600 0.208 0.000 1.038 36 K CA 0.242 56.621 56.287 0.153 0.000 0.986 36 K CB 0.025 32.670 32.500 0.242 0.000 0.782 36 K HN 0.189 nan 8.250 nan 0.000 0.485 37 I N 1.564 122.237 120.570 0.172 0.000 2.264 37 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 37 I C 1.910 178.141 176.117 0.190 0.000 1.111 37 I CA 1.127 62.541 61.300 0.189 0.000 1.382 37 I CB -0.133 37.921 38.000 0.091 0.000 1.060 37 I HN 0.180 nan 8.210 nan 0.000 0.418 38 E N 0.808 121.075 120.200 0.111 0.000 2.171 38 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 38 E C 2.194 178.820 176.600 0.042 0.000 0.997 38 E CA 1.313 57.758 56.400 0.076 0.000 0.810 38 E CB -0.362 29.366 29.700 0.047 0.000 0.738 38 E HN 0.584 nan 8.360 nan 0.000 0.467 39 I N 0.062 120.610 120.570 -0.035 0.000 2.208 39 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 39 I C 2.089 178.027 176.117 -0.298 0.000 1.097 39 I CA 1.239 62.400 61.300 -0.232 0.000 1.363 39 I CB -0.385 37.349 38.000 -0.443 0.000 1.051 39 I HN -0.015 nan 8.210 nan 0.000 0.413 40 F N 0.872 120.826 119.950 0.007 0.000 2.293 40 F HA -0.063 4.464 4.527 -0.001 0.000 0.297 40 F C 2.393 178.347 175.800 0.257 0.000 1.089 40 F CA 0.849 58.870 58.000 0.035 0.000 1.377 40 F CB -0.416 38.393 39.000 -0.320 0.000 1.051 40 F HN -0.136 nan 8.300 nan 0.000 0.511 41 K N 0.071 120.645 120.400 0.290 0.000 2.148 41 K HA -0.016 4.304 4.320 -0.001 0.000 0.204 41 K C 2.092 178.827 176.600 0.225 0.000 1.050 41 K CA 1.106 57.549 56.287 0.259 0.000 0.942 41 K CB -0.666 31.931 32.500 0.162 0.000 0.724 41 K HN 0.184 nan 8.250 nan 0.000 0.446 42 S N 1.420 117.218 115.700 0.163 0.000 2.377 42 S HA 0.052 4.522 4.470 -0.001 0.000 0.223 42 S C 1.871 176.570 174.600 0.164 0.000 1.030 42 S CA 0.496 58.766 58.200 0.117 0.000 0.970 42 S CB -0.084 63.143 63.200 0.044 0.000 0.830 42 S HN 0.171 nan 8.310 nan 0.000 0.473 43 L N 1.735 123.100 121.223 0.236 0.000 2.622 43 L HA -0.021 4.318 4.340 -0.001 0.000 0.233 43 L C 1.857 178.965 176.870 0.396 0.000 1.156 43 L CA 0.350 55.412 54.840 0.371 0.000 0.866 43 L CB -0.514 41.815 42.059 0.449 0.000 0.980 43 L HN 0.228 nan 8.230 nan 0.000 0.448 44 D N 0.587 121.164 120.400 0.295 0.000 2.116 44 D HA -0.250 4.389 4.640 -0.001 0.000 0.193 44 D C 2.010 178.250 176.300 -0.100 0.000 0.998 44 D CA 1.393 55.425 54.000 0.054 0.000 0.836 44 D CB 0.121 41.001 40.800 0.133 0.000 0.951 44 D HN 0.199 nan 8.370 nan 0.000 0.449 45 N N -1.097 117.605 118.700 0.004 0.000 2.300 45 N HA -0.099 4.640 4.740 -0.001 0.000 0.179 45 N C 1.626 177.096 175.510 -0.067 0.000 1.016 45 N CA 0.492 53.517 53.050 -0.041 0.000 0.876 45 N CB -0.088 38.402 38.487 0.006 0.000 0.979 45 N HN 0.339 nan 8.380 nan 0.000 0.432 46 W N 2.335 123.573 121.300 -0.104 0.000 2.355 46 W HA -0.074 4.585 4.660 -0.001 0.000 0.309 46 W C 2.187 178.604 176.519 -0.171 0.000 1.206 46 W CA 2.015 59.297 57.345 -0.104 0.000 1.284 46 W CB -0.603 28.815 29.460 -0.069 0.000 1.145 46 W HN 0.008 nan 8.180 nan 0.000 0.502 47 A N 0.168 122.511 122.820 -0.795 0.000 1.972 47 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 47 A C 2.046 179.146 177.584 -0.805 0.000 1.169 47 A CA 1.896 53.223 52.037 -1.184 0.000 0.635 47 A CB -1.025 17.212 19.000 -1.271 0.000 0.810 47 A HN 0.563 nan 8.150 nan 0.000 0.446 48 E N -0.276 119.604 120.200 -0.533 0.000 2.106 48 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 48 E C 1.861 178.260 176.600 -0.335 0.000 0.984 48 E CA 1.353 57.541 56.400 -0.354 0.000 0.806 48 E CB -0.068 29.496 29.700 -0.226 0.000 0.750 48 E HN 0.774 nan 8.360 nan 0.000 0.458 49 E N -0.330 119.649 120.200 -0.368 0.000 2.112 49 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 49 E C 1.628 178.009 176.600 -0.366 0.000 0.979 49 E CA 0.649 56.869 56.400 -0.300 0.000 0.814 49 E CB 0.178 29.759 29.700 -0.199 0.000 0.762 49 E HN 0.247 nan 8.360 nan 0.000 0.460 50 N N -0.285 118.059 118.700 -0.593 0.000 2.332 50 N HA 0.045 4.785 4.740 -0.001 0.000 0.190 50 N C 1.424 176.658 175.510 -0.460 0.000 1.117 50 N CA 0.279 53.030 53.050 -0.499 0.000 0.883 50 N CB 0.809 39.013 38.487 -0.473 0.000 1.089 50 N HN 0.072 nan 8.380 nan 0.000 0.480 51 I N 1.608 121.810 120.570 -0.614 0.000 2.522 51 I HA 0.036 4.206 4.170 -0.001 0.000 0.240 51 I C 2.141 178.103 176.117 -0.259 0.000 1.078 51 I CA 0.602 61.609 61.300 -0.488 0.000 1.422 51 I CB -1.202 36.303 38.000 -0.824 0.000 1.188 51 I HN -0.020 nan 8.210 nan 0.000 0.442 52 L N 1.658 122.730 121.223 -0.252 0.000 2.651 52 L HA -0.109 4.231 4.340 -0.001 0.000 0.236 52 L C 2.219 179.053 176.870 -0.060 0.000 1.173 52 L CA 0.567 55.380 54.840 -0.045 0.000 0.843 52 L CB -0.725 41.281 42.059 -0.089 0.000 0.964 52 L HN 0.220 nan 8.230 nan 0.000 0.454 53 V N -5.339 114.453 119.914 -0.203 0.000 3.306 53 V HA -0.085 4.035 4.120 -0.001 0.000 0.264 53 V C 1.941 177.894 176.094 -0.235 0.000 1.149 53 V CA 0.789 62.942 62.300 -0.245 0.000 1.143 53 V CB -0.791 30.823 31.823 -0.348 0.000 0.767 53 V HN 0.414 nan 8.190 nan 0.000 0.476 54 H N 0.558 119.656 119.070 0.048 0.000 2.539 54 H HA 0.416 4.971 4.556 -0.001 0.000 0.267 54 H C 0.591 176.035 175.328 0.194 0.000 0.982 54 H CA 0.049 56.168 56.048 0.118 0.000 1.146 54 H CB 0.279 30.118 29.762 0.128 0.000 1.382 54 H HN 0.401 nan 8.280 nan 0.000 0.577 55 L N 1.672 123.042 121.223 0.244 0.000 2.292 55 L HA 0.193 4.533 4.340 -0.001 0.000 0.284 55 L C 0.512 177.429 176.870 0.079 0.000 1.065 55 L CA -0.635 54.302 54.840 0.162 0.000 0.806 55 L CB 1.173 43.298 42.059 0.110 0.000 1.175 55 L HN -0.201 nan 8.230 nan 0.000 0.431 56 K N 5.758 126.193 120.400 0.058 0.000 2.297 56 K HA 0.292 4.611 4.320 -0.001 0.000 0.286 56 K C -2.249 174.347 176.600 -0.006 0.000 1.053 56 K CA -1.527 54.778 56.287 0.029 0.000 0.940 56 K CB 0.759 33.279 32.500 0.033 0.000 1.019 56 K HN 0.177 nan 8.250 nan 0.000 0.475 57 P HA -0.052 nan 4.420 nan 0.000 0.271 57 P C 0.680 177.957 177.300 -0.039 0.000 1.216 57 P CA -0.200 62.886 63.100 -0.023 0.000 0.771 57 P CB 0.984 32.674 31.700 -0.017 0.000 0.864 58 V N 2.895 122.776 119.914 -0.055 0.000 2.277 58 V HA -0.280 3.839 4.120 -0.001 0.000 0.255 58 V C 2.446 178.506 176.094 -0.057 0.000 1.074 58 V CA 2.044 64.301 62.300 -0.072 0.000 1.058 58 V CB -1.036 30.746 31.823 -0.069 0.000 0.656 58 V HN 0.598 nan 8.190 nan 0.000 0.449 59 E N -0.208 119.970 120.200 -0.037 0.000 2.265 59 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 59 E C 1.817 178.409 176.600 -0.012 0.000 0.996 59 E CA 0.900 57.285 56.400 -0.024 0.000 0.832 59 E CB -0.137 29.552 29.700 -0.018 0.000 0.756 59 E HN 0.605 nan 8.360 nan 0.000 0.491 60 K N -0.238 120.157 120.400 -0.009 0.000 2.440 60 K HA 0.169 4.489 4.320 -0.001 0.000 0.206 60 K C -0.166 176.450 176.600 0.027 0.000 1.025 60 K CA -0.252 56.042 56.287 0.013 0.000 1.135 60 K CB 0.565 33.075 32.500 0.016 0.000 0.856 60 K HN -0.049 nan 8.250 nan 0.000 0.502 61 C N 2.175 121.468 119.300 -0.012 0.000 2.366 61 C HA 0.416 4.875 4.460 -0.001 0.000 0.345 61 C C 0.382 175.369 174.990 -0.005 0.000 1.209 61 C CA -1.320 57.663 59.018 -0.059 0.000 2.050 61 C CB 0.170 27.793 27.740 -0.196 0.000 2.359 61 C HN 0.551 nan 8.230 nan 0.000 0.527 62 W N 1.893 123.240 121.300 0.079 0.000 2.129 62 W HA 0.558 5.217 4.660 -0.001 0.000 0.349 62 W C -0.605 175.981 176.519 0.111 0.000 1.279 62 W CA -0.251 57.160 57.345 0.109 0.000 1.306 62 W CB 0.171 29.792 29.460 0.268 0.000 1.140 62 W HN 0.415 nan 8.180 nan 0.000 0.613 63 Q N 0.831 120.847 119.800 0.360 0.000 2.423 63 Q HA 0.264 4.603 4.340 -0.001 0.000 0.278 63 Q C -1.738 174.568 176.000 0.511 0.000 1.097 63 Q CA -2.275 53.641 55.803 0.189 0.000 0.809 63 Q CB 1.850 30.625 28.738 0.061 0.000 1.391 63 Q HN 0.060 nan 8.270 nan 0.000 0.428 64 P HA -0.255 nan 4.420 nan 0.000 0.218 64 P C 1.114 178.627 177.300 0.356 0.000 1.154 64 P CA 1.649 65.045 63.100 0.493 0.000 0.872 64 P CB 0.479 32.356 31.700 0.295 0.000 0.790 65 Q N -0.357 119.570 119.800 0.213 0.000 2.297 65 Q HA -0.181 4.159 4.340 -0.001 0.000 0.208 65 Q C 1.355 177.398 176.000 0.071 0.000 0.981 65 Q CA 1.542 57.423 55.803 0.131 0.000 0.876 65 Q CB -1.141 27.642 28.738 0.074 0.000 0.921 65 Q HN 0.230 nan 8.270 nan 0.000 0.446 66 D N -1.206 119.208 120.400 0.022 0.000 2.264 66 D HA -0.107 4.532 4.640 -0.001 0.000 0.208 66 D C 0.142 176.130 176.300 -0.520 0.000 0.966 66 D CA 0.851 54.676 54.000 -0.292 0.000 0.864 66 D CB 0.068 40.582 40.800 -0.476 0.000 0.933 66 D HN 0.355 nan 8.370 nan 0.000 0.499 67 F N -0.234 119.764 119.950 0.080 0.000 2.698 67 F HA 0.330 4.856 4.527 -0.001 0.000 0.304 67 F C 0.481 176.330 175.800 0.081 0.000 1.108 67 F CA -0.248 57.773 58.000 0.035 0.000 1.263 67 F CB 0.475 39.445 39.000 -0.049 0.000 1.013 67 F HN -0.280 nan 8.300 nan 0.000 0.532 68 L N -0.055 121.304 121.223 0.227 0.000 2.309 68 L HA 0.579 4.919 4.340 -0.001 0.000 0.261 68 L C -2.385 174.600 176.870 0.193 0.000 1.021 68 L CA -2.319 52.657 54.840 0.227 0.000 0.823 68 L CB 1.825 44.027 42.059 0.238 0.000 1.366 68 L HN -0.278 nan 8.230 nan 0.000 0.423 69 P HA -0.030 nan 4.420 nan 0.000 0.266 69 P C -1.187 176.311 177.300 0.329 0.000 1.195 69 P CA -0.033 63.212 63.100 0.241 0.000 0.768 69 P CB 0.375 32.183 31.700 0.180 0.000 0.838 70 D N 3.965 124.539 120.400 0.290 0.000 2.339 70 D HA 0.076 4.715 4.640 -0.001 0.000 0.241 70 D C -1.414 174.967 176.300 0.135 0.000 1.183 70 D CA -2.274 51.831 54.000 0.175 0.000 0.859 70 D CB 0.639 41.501 40.800 0.103 0.000 1.067 70 D HN 0.191 nan 8.370 nan 0.000 0.484 71 P HA -0.017 nan 4.420 nan 0.000 0.229 71 P C 0.403 177.459 177.300 -0.406 0.000 1.160 71 P CA 0.334 62.974 63.100 -0.767 0.000 0.777 71 P CB 0.356 31.674 31.700 -0.638 0.000 0.814 72 A N -0.782 121.936 122.820 -0.169 0.000 2.577 72 A HA 0.366 4.685 4.320 -0.001 0.000 0.280 72 A C 0.780 178.343 177.584 -0.034 0.000 1.331 72 A CA -0.115 51.863 52.037 -0.098 0.000 0.935 72 A CB -0.406 18.552 19.000 -0.069 0.000 1.082 72 A HN 0.204 nan 8.150 nan 0.000 0.525 73 S N -1.216 114.487 115.700 0.004 0.000 2.600 73 S HA 0.421 4.890 4.470 -0.001 0.000 0.300 73 S C -0.019 174.632 174.600 0.086 0.000 1.087 73 S CA -0.498 57.733 58.200 0.051 0.000 0.965 73 S CB 1.203 64.448 63.200 0.076 0.000 1.089 73 S HN 0.229 nan 8.310 nan 0.000 0.496 74 D N 2.546 122.987 120.400 0.068 0.000 2.269 74 D HA 0.095 4.734 4.640 -0.001 0.000 0.208 74 D C 1.543 177.900 176.300 0.094 0.000 0.963 74 D CA 0.996 55.039 54.000 0.073 0.000 0.864 74 D CB -0.303 40.525 40.800 0.046 0.000 0.936 74 D HN 0.677 nan 8.370 nan 0.000 0.505 75 G N -0.517 108.342 108.800 0.098 0.000 3.314 75 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.238 75 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.238 75 G C 0.941 175.916 174.900 0.124 0.000 1.184 75 G CA -0.428 44.724 45.100 0.087 0.000 0.806 75 G HN 0.097 nan 8.290 nan 0.000 0.536 76 F N 1.795 121.756 119.950 0.018 0.000 2.075 76 F HA -0.098 4.428 4.527 -0.002 0.000 0.297 76 F C 1.950 177.764 175.800 0.024 0.000 1.113 76 F CA 1.704 59.719 58.000 0.024 0.000 1.218 76 F CB 0.049 39.063 39.000 0.025 0.000 0.984 76 F HN 0.128 nan 8.300 nan 0.000 0.472 77 D N 0.356 120.713 120.400 -0.072 0.000 2.092 77 D HA -0.234 4.406 4.640 -0.001 0.000 0.193 77 D C 2.190 178.391 176.300 -0.165 0.000 0.994 77 D CA 1.947 55.841 54.000 -0.178 0.000 0.828 77 D CB -0.652 40.134 40.800 -0.024 0.000 0.963 77 D HN 0.685 nan 8.370 nan 0.000 0.450 78 E N 0.623 120.776 120.200 -0.078 0.000 2.150 78 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 78 E C 1.928 178.485 176.600 -0.072 0.000 0.985 78 E CA 0.798 57.162 56.400 -0.059 0.000 0.814 78 E CB -0.328 29.359 29.700 -0.021 0.000 0.752 78 E HN 0.301 nan 8.360 nan 0.000 0.466 79 Q N 0.763 120.513 119.800 -0.084 0.000 2.079 79 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 79 Q C 2.411 178.344 176.000 -0.112 0.000 0.974 79 Q CA 1.690 57.455 55.803 -0.062 0.000 0.840 79 Q CB 0.062 28.791 28.738 -0.014 0.000 0.898 79 Q HN 0.202 nan 8.270 nan 0.000 0.430 80 V N 0.748 120.507 119.914 -0.258 0.000 2.358 80 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 80 V C 2.299 178.294 176.094 -0.164 0.000 1.047 80 V CA 1.881 64.020 62.300 -0.270 0.000 1.035 80 V CB -0.545 30.981 31.823 -0.495 0.000 0.658 80 V HN 0.310 nan 8.190 nan 0.000 0.452 81 R N 0.134 120.545 120.500 -0.148 0.000 2.083 81 R HA -0.196 4.143 4.340 -0.001 0.000 0.237 81 R C 2.322 178.586 176.300 -0.059 0.000 1.137 81 R CA 2.013 58.056 56.100 -0.095 0.000 0.951 81 R CB -0.244 30.009 30.300 -0.078 0.000 0.851 81 R HN 0.573 nan 8.270 nan 0.000 0.434 82 E N 0.577 120.750 120.200 -0.044 0.000 2.077 82 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 82 E C 2.114 178.719 176.600 0.008 0.000 0.989 82 E CA 1.326 57.718 56.400 -0.013 0.000 0.800 82 E CB -0.182 29.516 29.700 -0.003 0.000 0.746 82 E HN 0.380 nan 8.360 nan 0.000 0.452 83 L N 1.053 122.282 121.223 0.010 0.000 2.042 83 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 83 L C 2.421 179.310 176.870 0.032 0.000 1.076 83 L CA 1.472 56.346 54.840 0.058 0.000 0.749 83 L CB -0.038 42.053 42.059 0.052 0.000 0.893 83 L HN 0.029 nan 8.230 nan 0.000 0.432 84 R N -0.497 119.987 120.500 -0.028 0.000 2.115 84 R HA -0.121 4.218 4.340 -0.001 0.000 0.226 84 R C 2.096 178.385 176.300 -0.018 0.000 1.100 84 R CA 1.425 57.497 56.100 -0.047 0.000 0.980 84 R CB -0.271 29.977 30.300 -0.085 0.000 0.875 84 R HN 0.511 nan 8.270 nan 0.000 0.445 85 E N 0.672 120.866 120.200 -0.010 0.000 2.047 85 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 85 E C 2.094 178.707 176.600 0.022 0.000 0.987 85 E CA 0.955 57.354 56.400 -0.001 0.000 0.799 85 E CB 0.053 29.750 29.700 -0.005 0.000 0.752 85 E HN 0.262 nan 8.360 nan 0.000 0.449 86 R N 0.456 120.980 120.500 0.040 0.000 2.096 86 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 86 R C 2.331 178.687 176.300 0.092 0.000 1.127 86 R CA 1.087 57.222 56.100 0.058 0.000 0.968 86 R CB -0.311 30.031 30.300 0.071 0.000 0.861 86 R HN 0.093 nan 8.270 nan 0.000 0.440 87 A N 1.425 124.327 122.820 0.136 0.000 2.070 87 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 87 A C 1.793 179.481 177.584 0.173 0.000 1.159 87 A CA 1.266 53.446 52.037 0.239 0.000 0.656 87 A CB -0.218 18.911 19.000 0.215 0.000 0.800 87 A HN 0.215 nan 8.150 nan 0.000 0.453 88 K N -0.377 120.065 120.400 0.070 0.000 2.217 88 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 88 K C 1.529 178.154 176.600 0.041 0.000 1.051 88 K CA 1.212 57.521 56.287 0.037 0.000 0.952 88 K CB -0.049 32.454 32.500 0.005 0.000 0.736 88 K HN 0.594 nan 8.250 nan 0.000 0.453 89 E N 0.396 120.618 120.200 0.036 0.000 2.427 89 E HA 0.000 4.349 4.350 -0.001 0.000 0.196 89 E C -0.025 176.539 176.600 -0.061 0.000 1.028 89 E CA 0.286 56.687 56.400 0.002 0.000 0.864 89 E CB 0.214 29.919 29.700 0.008 0.000 0.813 89 E HN 0.256 nan 8.360 nan 0.000 0.514 90 I N 3.551 124.109 120.570 -0.021 0.000 2.304 90 I HA 0.173 4.343 4.170 -0.001 0.000 0.291 90 I C -2.077 174.062 176.117 0.036 0.000 1.018 90 I CA -2.452 58.742 61.300 -0.177 0.000 1.260 90 I CB 0.940 38.810 38.000 -0.216 0.000 1.390 90 I HN -0.206 nan 8.210 nan 0.000 0.475 91 P HA 0.008 nan 4.420 nan 0.000 0.270 91 P C -0.226 177.228 177.300 0.256 0.000 1.223 91 P CA -0.081 63.051 63.100 0.055 0.000 0.785 91 P CB 1.110 32.789 31.700 -0.034 0.000 0.923 92 D N 0.637 121.178 120.400 0.237 0.000 2.221 92 D HA -0.153 4.486 4.640 -0.001 0.000 0.204 92 D C 1.369 177.805 176.300 0.227 0.000 0.982 92 D CA 1.224 55.389 54.000 0.274 0.000 0.857 92 D CB -0.302 40.603 40.800 0.175 0.000 0.934 92 D HN 0.440 nan 8.370 nan 0.000 0.475 93 D N -0.077 120.418 120.400 0.159 0.000 2.092 93 D HA -0.210 4.429 4.640 -0.001 0.000 0.193 93 D C 1.994 178.364 176.300 0.116 0.000 0.994 93 D CA 0.896 54.960 54.000 0.106 0.000 0.828 93 D CB -0.429 40.431 40.800 0.101 0.000 0.963 93 D HN 0.294 nan 8.370 nan 0.000 0.450 94 Y N 0.748 121.056 120.300 0.013 0.000 2.128 94 Y HA -0.261 4.288 4.550 -0.001 0.000 0.284 94 Y C 2.234 178.081 175.900 -0.087 0.000 1.154 94 Y CA 1.424 59.490 58.100 -0.057 0.000 1.149 94 Y CB -0.539 37.826 38.460 -0.158 0.000 0.976 94 Y HN -0.162 nan 8.280 nan 0.000 0.505 95 F N -1.020 119.083 119.950 0.254 0.000 2.216 95 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 95 F C 2.363 178.208 175.800 0.076 0.000 1.085 95 F CA 1.478 59.586 58.000 0.179 0.000 1.326 95 F CB -0.861 38.242 39.000 0.172 0.000 1.027 95 F HN -0.113 nan 8.300 nan 0.000 0.497 96 V N -0.867 119.169 119.914 0.204 0.000 2.343 96 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 96 V C 2.230 178.455 176.094 0.218 0.000 1.051 96 V CA 1.520 63.914 62.300 0.156 0.000 1.036 96 V CB -0.700 30.995 31.823 -0.212 0.000 0.654 96 V HN 0.155 nan 8.190 nan 0.000 0.451 97 V N -0.602 119.379 119.914 0.112 0.000 2.307 97 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 97 V C 2.344 178.462 176.094 0.040 0.000 1.045 97 V CA 1.750 64.157 62.300 0.178 0.000 1.024 97 V CB -0.581 31.204 31.823 -0.063 0.000 0.651 97 V HN 0.460 nan 8.190 nan 0.000 0.449 98 L N 0.092 121.211 121.223 -0.175 0.000 2.042 98 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 98 L C 2.360 179.188 176.870 -0.070 0.000 1.076 98 L CA 1.848 56.594 54.840 -0.157 0.000 0.749 98 L CB -0.524 41.423 42.059 -0.187 0.000 0.893 98 L HN 0.142 nan 8.230 nan 0.000 0.432 99 V N -0.444 119.417 119.914 -0.090 0.000 2.358 99 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 99 V C 2.563 178.308 176.094 -0.581 0.000 1.047 99 V CA 1.700 63.816 62.300 -0.307 0.000 1.035 99 V CB -1.480 30.097 31.823 -0.410 0.000 0.658 99 V HN 0.616 nan 8.190 nan 0.000 0.452 100 G N -0.391 108.048 108.800 -0.602 0.000 2.418 100 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 100 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 100 G C 1.238 175.861 174.900 -0.462 0.000 1.158 100 G CA 0.985 45.487 45.100 -0.997 0.000 0.771 100 G HN 0.490 nan 8.290 nan 0.000 0.545 101 D N 0.052 120.372 120.400 -0.133 0.000 2.117 101 D HA -0.107 4.533 4.640 -0.001 0.000 0.197 101 D C 2.340 178.664 176.300 0.039 0.000 0.987 101 D CA 0.624 54.633 54.000 0.014 0.000 0.829 101 D CB -0.300 40.517 40.800 0.029 0.000 0.961 101 D HN 0.190 nan 8.370 nan 0.000 0.460 102 M N 0.539 120.127 119.600 -0.019 0.000 2.086 102 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 102 M C 2.068 178.351 176.300 -0.028 0.000 1.067 102 M CA 1.216 56.519 55.300 0.006 0.000 1.116 102 M CB -0.442 32.147 32.600 -0.018 0.000 1.348 102 M HN -0.025 nan 8.290 nan 0.000 0.407 103 I N -0.001 120.482 120.570 -0.146 0.000 2.264 103 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 103 I C 2.077 178.200 176.117 0.009 0.000 1.111 103 I CA 1.630 62.857 61.300 -0.121 0.000 1.382 103 I CB -0.729 37.123 38.000 -0.247 0.000 1.060 103 I HN 0.325 nan 8.210 nan 0.000 0.418 104 T N 0.047 114.635 114.554 0.058 0.000 2.777 104 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 104 T C 1.811 176.697 174.700 0.311 0.000 1.040 104 T CA 1.062 63.287 62.100 0.209 0.000 1.141 104 T CB -0.144 68.850 68.868 0.209 0.000 0.868 104 T HN 0.321 nan 8.240 nan 0.000 0.444 105 E N 1.209 121.552 120.200 0.238 0.000 2.077 105 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 105 E C 2.303 178.988 176.600 0.141 0.000 0.989 105 E CA 0.805 57.360 56.400 0.258 0.000 0.800 105 E CB -0.169 29.672 29.700 0.235 0.000 0.746 105 E HN 0.499 nan 8.360 nan 0.000 0.452 106 E N 0.433 120.674 120.200 0.068 0.000 2.333 106 E HA -0.099 4.250 4.350 -0.001 0.000 0.198 106 E C 1.407 177.965 176.600 -0.069 0.000 1.007 106 E CA 0.540 56.938 56.400 -0.003 0.000 0.845 106 E CB -0.067 29.626 29.700 -0.012 0.000 0.766 106 E HN 0.121 nan 8.360 nan 0.000 0.507 107 A N 1.041 123.801 122.820 -0.099 0.000 2.310 107 A HA 0.030 4.349 4.320 -0.001 0.000 0.230 107 A C 1.852 179.037 177.584 -0.664 0.000 1.294 107 A CA -0.095 51.780 52.037 -0.270 0.000 0.898 107 A CB -0.504 18.397 19.000 -0.164 0.000 0.917 107 A HN 0.155 nan 8.150 nan 0.000 0.491 108 L N 0.771 121.718 121.223 -0.460 0.000 2.034 108 L HA -0.157 4.183 4.340 -0.001 0.000 0.217 108 L C -0.726 175.960 176.870 -0.307 0.000 1.077 108 L CA 2.765 57.366 54.840 -0.398 0.000 0.769 108 L CB -1.211 40.752 42.059 -0.161 0.000 0.890 108 L HN 0.208 nan 8.230 nan 0.000 0.435 109 P HA -0.169 nan 4.420 nan 0.000 0.216 109 P C 1.631 178.879 177.300 -0.087 0.000 1.154 109 P CA 2.218 65.253 63.100 -0.107 0.000 0.865 109 P CB -0.221 31.425 31.700 -0.090 0.000 0.789 110 T N -1.714 112.723 114.554 -0.195 0.000 2.788 110 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 110 T C 1.360 176.139 174.700 0.131 0.000 1.044 110 T CA 1.363 63.416 62.100 -0.078 0.000 1.139 110 T CB -0.876 67.925 68.868 -0.111 0.000 0.867 110 T HN 0.079 nan 8.240 nan 0.000 0.454 111 Y N 1.291 121.692 120.300 0.169 0.000 2.314 111 Y HA 0.072 4.622 4.550 -0.001 0.000 0.293 111 Y C 2.569 178.631 175.900 0.271 0.000 1.129 111 Y CA -0.194 58.060 58.100 0.258 0.000 1.201 111 Y CB -0.993 37.721 38.460 0.422 0.000 0.999 111 Y HN 0.289 nan 8.280 nan 0.000 0.541 112 Q N -0.281 119.733 119.800 0.356 0.000 2.172 112 Q HA -0.119 4.220 4.340 -0.001 0.000 0.200 112 Q C 1.796 177.896 176.000 0.166 0.000 0.964 112 Q CA 1.613 57.590 55.803 0.291 0.000 0.855 112 Q CB 0.030 28.890 28.738 0.204 0.000 0.918 112 Q HN 0.377 nan 8.270 nan 0.000 0.444 113 T N 0.931 115.557 114.554 0.120 0.000 2.746 113 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 113 T C 1.755 176.484 174.700 0.049 0.000 1.039 113 T CA 1.541 63.681 62.100 0.067 0.000 1.142 113 T CB -0.127 68.766 68.868 0.042 0.000 0.866 113 T HN 0.320 nan 8.240 nan 0.000 0.444 114 M N 0.424 120.071 119.600 0.079 0.000 2.149 114 M HA -0.039 4.440 4.480 -0.001 0.000 0.261 114 M C 2.131 178.408 176.300 -0.039 0.000 1.064 114 M CA 1.525 56.834 55.300 0.015 0.000 1.102 114 M CB -0.550 32.084 32.600 0.057 0.000 1.369 114 M HN 0.210 nan 8.290 nan 0.000 0.408 115 L N -0.334 120.895 121.223 0.010 0.000 2.109 115 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 115 L C 1.716 178.571 176.870 -0.025 0.000 1.086 115 L CA 0.710 55.541 54.840 -0.016 0.000 0.760 115 L CB -0.680 41.422 42.059 0.072 0.000 0.910 115 L HN 0.315 nan 8.230 nan 0.000 0.437 116 N N -0.478 118.229 118.700 0.013 0.000 2.521 116 N HA -0.081 4.658 4.740 -0.001 0.000 0.188 116 N C 1.658 177.143 175.510 -0.041 0.000 1.146 116 N CA 1.230 54.283 53.050 0.005 0.000 0.893 116 N CB -0.015 38.495 38.487 0.038 0.000 0.975 116 N HN 0.436 nan 8.380 nan 0.000 0.451 117 T N -2.791 111.711 114.554 -0.086 0.000 3.037 117 T HA 0.182 4.532 4.350 -0.001 0.000 0.251 117 T C 0.895 175.480 174.700 -0.192 0.000 1.079 117 T CA -0.153 61.872 62.100 -0.124 0.000 1.067 117 T CB 0.005 68.787 68.868 -0.144 0.000 0.948 117 T HN -0.027 nan 8.240 nan 0.000 0.496 118 L N 3.043 124.124 121.223 -0.237 0.000 2.500 118 L HA 0.147 4.486 4.340 -0.001 0.000 0.272 118 L C 1.104 177.792 176.870 -0.304 0.000 1.149 118 L CA -0.457 54.174 54.840 -0.349 0.000 0.897 118 L CB 0.257 42.010 42.059 -0.510 0.000 1.178 118 L HN 0.095 nan 8.230 nan 0.000 0.473 119 D N 3.801 124.042 120.400 -0.264 0.000 2.154 119 D HA -0.198 4.442 4.640 -0.001 0.000 0.190 119 D C 1.776 177.956 176.300 -0.201 0.000 1.003 119 D CA 2.103 56.006 54.000 -0.162 0.000 0.849 119 D CB 0.150 40.904 40.800 -0.077 0.000 0.942 119 D HN 0.841 nan 8.370 nan 0.000 0.446 120 G N 0.170 108.742 108.800 -0.380 0.000 2.494 120 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.216 120 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.216 120 G C 1.698 176.369 174.900 -0.382 0.000 1.140 120 G CA 0.861 45.763 45.100 -0.330 0.000 0.801 120 G HN 0.365 nan 8.290 nan 0.000 0.536 121 V N -0.556 119.035 119.914 -0.539 0.000 3.471 121 V HA 0.293 4.413 4.120 -0.001 0.000 0.258 121 V C 1.282 177.349 176.094 -0.044 0.000 1.192 121 V CA 0.040 62.102 62.300 -0.397 0.000 1.116 121 V CB -0.637 30.879 31.823 -0.512 0.000 0.792 121 V HN 0.430 nan 8.190 nan 0.000 0.459 122 R N 1.437 121.891 120.500 -0.078 0.000 2.817 122 R HA 0.098 4.437 4.340 -0.001 0.000 0.264 122 R C -0.216 176.127 176.300 0.072 0.000 1.009 122 R CA 0.316 56.421 56.100 0.007 0.000 1.133 122 R CB -0.082 30.203 30.300 -0.026 0.000 1.013 122 R HN 0.322 nan 8.270 nan 0.000 0.453 123 D N 0.938 121.389 120.400 0.086 0.000 2.347 123 D HA 0.027 4.667 4.640 -0.001 0.000 0.235 123 D C 0.232 176.570 176.300 0.063 0.000 1.149 123 D CA -0.269 53.787 54.000 0.093 0.000 0.850 123 D CB 1.093 41.953 40.800 0.100 0.000 1.061 123 D HN 0.533 nan 8.370 nan 0.000 0.487 124 E N 1.765 122.001 120.200 0.060 0.000 2.274 124 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 124 E C 1.385 178.009 176.600 0.039 0.000 0.996 124 E CA 0.929 57.355 56.400 0.045 0.000 0.840 124 E CB 0.339 30.065 29.700 0.044 0.000 0.772 124 E HN 0.648 nan 8.360 nan 0.000 0.491 125 T N -4.432 110.148 114.554 0.043 0.000 3.019 125 T HA 0.363 4.712 4.350 -0.001 0.000 0.247 125 T C 1.522 176.242 174.700 0.033 0.000 0.992 125 T CA 0.579 62.700 62.100 0.035 0.000 1.036 125 T CB 0.989 69.877 68.868 0.034 0.000 1.063 125 T HN 0.181 nan 8.240 nan 0.000 0.476 126 G N 0.962 109.786 108.800 0.040 0.000 2.205 126 G HA2 0.206 4.165 3.960 -0.001 0.000 0.180 126 G HA3 0.206 4.165 3.960 -0.001 0.000 0.180 126 G C 0.452 175.373 174.900 0.036 0.000 1.004 126 G CA -0.188 44.934 45.100 0.036 0.000 0.670 126 G HN 1.444 nan 8.290 nan 0.000 0.496 127 A N -0.361 122.483 122.820 0.040 0.000 2.536 127 A HA 0.709 5.028 4.320 -0.001 0.000 0.220 127 A C 0.374 177.985 177.584 0.044 0.000 0.949 127 A CA 1.356 53.415 52.037 0.037 0.000 1.224 127 A CB -0.303 18.712 19.000 0.024 0.000 1.202 127 A HN 1.595 nan 8.150 nan 0.000 0.448 128 S N 0.967 116.703 115.700 0.059 0.000 2.549 128 S HA 0.327 4.797 4.470 -0.001 0.000 0.286 128 S C -1.518 173.124 174.600 0.070 0.000 1.314 128 S CA -0.474 57.766 58.200 0.067 0.000 1.062 128 S CB 0.607 63.858 63.200 0.085 0.000 0.865 128 S HN 0.249 nan 8.310 nan 0.000 0.498 129 P HA 0.061 nan 4.420 nan 0.000 0.247 129 P C 0.222 177.554 177.300 0.055 0.000 1.225 129 P CA 0.257 63.385 63.100 0.048 0.000 0.768 129 P CB -0.278 31.443 31.700 0.036 0.000 1.020 130 T N -4.064 110.544 114.554 0.089 0.000 2.918 130 T HA 0.129 4.479 4.350 -0.001 0.000 0.302 130 T C 1.408 176.146 174.700 0.064 0.000 1.045 130 T CA -0.212 61.952 62.100 0.106 0.000 1.114 130 T CB 0.733 69.728 68.868 0.211 0.000 0.965 130 T HN -0.161 nan 8.240 nan 0.000 0.540 131 S N 1.377 117.039 115.700 -0.063 0.000 2.400 131 S HA -0.089 4.381 4.470 -0.001 0.000 0.232 131 S C 1.440 175.965 174.600 -0.126 0.000 1.025 131 S CA 1.354 59.434 58.200 -0.201 0.000 0.993 131 S CB -0.564 62.352 63.200 -0.473 0.000 0.808 131 S HN 0.893 nan 8.310 nan 0.000 0.478 132 W N 1.651 123.028 121.300 0.128 0.000 2.379 132 W HA 0.045 4.705 4.660 -0.001 0.000 0.307 132 W C 2.782 179.437 176.519 0.227 0.000 1.200 132 W CA 0.517 57.973 57.345 0.184 0.000 1.297 132 W CB -0.616 28.949 29.460 0.174 0.000 1.140 132 W HN 0.243 nan 8.180 nan 0.000 0.507 133 A N 0.470 123.509 122.820 0.365 0.000 1.898 133 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 133 A C 1.871 179.579 177.584 0.207 0.000 1.181 133 A CA 1.492 53.681 52.037 0.254 0.000 0.620 133 A CB -0.959 18.149 19.000 0.180 0.000 0.819 133 A HN 0.286 nan 8.150 nan 0.000 0.442 134 I N -1.273 119.399 120.570 0.169 0.000 2.208 134 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 134 I C 2.549 178.764 176.117 0.162 0.000 1.097 134 I CA 1.556 62.928 61.300 0.121 0.000 1.363 134 I CB -0.321 37.721 38.000 0.070 0.000 1.051 134 I HN 0.772 nan 8.210 nan 0.000 0.413 135 W N 1.962 123.295 121.300 0.054 0.000 2.354 135 W HA -0.230 4.430 4.660 -0.001 0.000 0.315 135 W C 2.356 178.982 176.519 0.178 0.000 1.206 135 W CA 2.041 59.431 57.345 0.076 0.000 1.290 135 W CB -0.639 28.843 29.460 0.036 0.000 1.152 135 W HN 0.070 nan 8.180 nan 0.000 0.489 136 T N 1.536 116.247 114.554 0.262 0.000 2.624 136 T HA -0.276 4.073 4.350 -0.001 0.000 0.268 136 T C 1.902 176.678 174.700 0.127 0.000 1.041 136 T CA 2.442 64.662 62.100 0.201 0.000 1.159 136 T CB -0.454 68.574 68.868 0.267 0.000 0.863 136 T HN 0.182 nan 8.240 nan 0.000 0.434 137 R N 0.617 121.170 120.500 0.088 0.000 2.073 137 R HA 0.020 4.359 4.340 -0.001 0.000 0.234 137 R C 2.852 179.127 176.300 -0.042 0.000 1.134 137 R CA 1.353 57.474 56.100 0.034 0.000 0.952 137 R CB -0.520 29.799 30.300 0.032 0.000 0.850 137 R HN 0.384 nan 8.270 nan 0.000 0.433 138 A N 0.228 123.002 122.820 -0.076 0.000 1.933 138 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 138 A C 1.893 179.322 177.584 -0.258 0.000 1.175 138 A CA 1.234 53.184 52.037 -0.145 0.000 0.628 138 A CB -0.833 18.101 19.000 -0.110 0.000 0.814 138 A HN 0.636 nan 8.150 nan 0.000 0.444 139 W N 1.201 122.138 121.300 -0.606 0.000 2.355 139 W HA -0.166 4.494 4.660 -0.001 0.000 0.309 139 W C 2.132 178.393 176.519 -0.431 0.000 1.206 139 W CA 2.562 59.450 57.345 -0.762 0.000 1.284 139 W CB -0.651 28.101 29.460 -1.181 0.000 1.145 139 W HN 0.248 nan 8.180 nan 0.000 0.502 140 T N 0.957 115.331 114.554 -0.300 0.000 2.720 140 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 140 T C 1.975 176.433 174.700 -0.404 0.000 1.037 140 T CA 2.198 64.060 62.100 -0.396 0.000 1.144 140 T CB -1.024 67.820 68.868 -0.040 0.000 0.864 140 T HN 0.294 nan 8.240 nan 0.000 0.444 141 A N 1.552 124.199 122.820 -0.288 0.000 1.908 141 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 141 A C 2.219 179.602 177.584 -0.334 0.000 1.181 141 A CA 1.767 53.652 52.037 -0.253 0.000 0.627 141 A CB -0.538 18.351 19.000 -0.186 0.000 0.818 141 A HN 0.585 nan 8.150 nan 0.000 0.445 142 E N -0.614 119.341 120.200 -0.408 0.000 2.072 142 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 142 E C 1.895 178.126 176.600 -0.614 0.000 0.985 142 E CA 0.961 57.105 56.400 -0.426 0.000 0.801 142 E CB -0.117 29.415 29.700 -0.280 0.000 0.750 142 E HN 0.542 nan 8.360 nan 0.000 0.452 143 E N 0.842 120.559 120.200 -0.804 0.000 2.204 143 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 143 E C 1.700 177.974 176.600 -0.543 0.000 0.989 143 E CA 0.542 56.395 56.400 -0.911 0.000 0.824 143 E CB -0.260 28.858 29.700 -0.970 0.000 0.756 143 E HN 0.161 nan 8.360 nan 0.000 0.477 144 N N 1.560 120.026 118.700 -0.390 0.000 2.149 144 N HA -0.159 4.581 4.740 -0.001 0.000 0.188 144 N C 1.594 177.026 175.510 -0.129 0.000 1.019 144 N CA 1.102 54.023 53.050 -0.215 0.000 0.857 144 N CB 0.047 38.421 38.487 -0.189 0.000 0.997 144 N HN 0.114 nan 8.380 nan 0.000 0.426 145 R N -1.127 119.268 120.500 -0.175 0.000 2.189 145 R HA -0.051 4.288 4.340 -0.001 0.000 0.223 145 R C 1.699 178.161 176.300 0.270 0.000 1.092 145 R CA 1.100 57.169 56.100 -0.053 0.000 0.989 145 R CB -0.661 29.400 30.300 -0.397 0.000 0.876 145 R HN 0.610 nan 8.270 nan 0.000 0.457 146 H N 0.086 119.210 119.070 0.090 0.000 2.326 146 H HA -0.030 4.525 4.556 -0.001 0.000 0.301 146 H C 2.398 177.780 175.328 0.090 0.000 1.081 146 H CA 0.682 56.812 56.048 0.137 0.000 1.334 146 H CB 0.009 29.820 29.762 0.082 0.000 1.385 146 H HN 0.380 nan 8.280 nan 0.000 0.504 147 G N 0.694 109.609 108.800 0.192 0.000 2.402 147 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 147 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 147 G C 1.089 176.051 174.900 0.103 0.000 1.162 147 G CA 0.966 46.137 45.100 0.117 0.000 0.777 147 G HN 0.281 nan 8.290 nan 0.000 0.539 148 D N 0.107 120.564 120.400 0.096 0.000 2.106 148 D HA -0.129 4.510 4.640 -0.001 0.000 0.191 148 D C 2.343 178.729 176.300 0.143 0.000 0.997 148 D CA 0.762 54.818 54.000 0.093 0.000 0.834 148 D CB -0.394 40.452 40.800 0.075 0.000 0.956 148 D HN 0.211 nan 8.370 nan 0.000 0.448 149 L N 0.331 121.676 121.223 0.202 0.000 2.017 149 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 149 L C 2.054 179.037 176.870 0.189 0.000 1.073 149 L CA 1.505 56.479 54.840 0.223 0.000 0.745 149 L CB -0.596 41.617 42.059 0.257 0.000 0.894 149 L HN 0.077 nan 8.230 nan 0.000 0.432 150 L N -0.281 121.031 121.223 0.148 0.000 2.141 150 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 150 L C 2.459 179.449 176.870 0.199 0.000 1.094 150 L CA 1.131 56.068 54.840 0.161 0.000 0.763 150 L CB -0.742 41.377 42.059 0.101 0.000 0.908 150 L HN 0.495 nan 8.230 nan 0.000 0.437 151 N N 0.891 119.679 118.700 0.147 0.000 2.080 151 N HA -0.204 4.535 4.740 -0.001 0.000 0.189 151 N C 1.819 177.425 175.510 0.160 0.000 1.036 151 N CA 1.544 54.666 53.050 0.119 0.000 0.846 151 N CB 0.140 38.666 38.487 0.066 0.000 1.015 151 N HN 0.077 nan 8.380 nan 0.000 0.423 152 K N -0.093 120.405 120.400 0.164 0.000 2.103 152 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 152 K C 1.975 178.719 176.600 0.240 0.000 1.048 152 K CA 0.953 57.356 56.287 0.194 0.000 0.930 152 K CB -0.633 31.973 32.500 0.176 0.000 0.716 152 K HN 0.312 nan 8.250 nan 0.000 0.444 153 Y N 0.733 121.134 120.300 0.168 0.000 2.114 153 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 153 Y C 1.539 177.546 175.900 0.177 0.000 1.143 153 Y CA 1.589 59.784 58.100 0.160 0.000 1.135 153 Y CB -0.231 38.305 38.460 0.126 0.000 0.980 153 Y HN -0.064 nan 8.280 nan 0.000 0.499 154 L N -0.899 120.374 121.223 0.084 0.000 2.131 154 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 154 L C 2.321 179.169 176.870 -0.037 0.000 1.092 154 L CA 1.653 56.518 54.840 0.043 0.000 0.759 154 L CB -0.821 41.341 42.059 0.172 0.000 0.903 154 L HN 0.364 nan 8.230 nan 0.000 0.435 155 Y N 0.790 121.052 120.300 -0.063 0.000 2.114 155 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 155 Y C 2.301 178.154 175.900 -0.078 0.000 1.143 155 Y CA 1.565 59.638 58.100 -0.045 0.000 1.135 155 Y CB -0.231 38.227 38.460 -0.003 0.000 0.980 155 Y HN -0.026 nan 8.280 nan 0.000 0.499 156 L N 0.103 121.245 121.223 -0.135 0.000 2.201 156 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 156 L C 2.713 179.405 176.870 -0.296 0.000 1.105 156 L CA 1.311 56.015 54.840 -0.226 0.000 0.775 156 L CB -0.859 41.163 42.059 -0.061 0.000 0.913 156 L HN 0.388 nan 8.230 nan 0.000 0.440 157 S N -0.023 115.456 115.700 -0.368 0.000 2.370 157 S HA -0.140 4.329 4.470 -0.001 0.000 0.226 157 S C 1.808 176.256 174.600 -0.254 0.000 1.033 157 S CA 1.021 59.026 58.200 -0.326 0.000 1.011 157 S CB -0.660 62.325 63.200 -0.359 0.000 0.852 157 S HN 0.556 nan 8.310 nan 0.000 0.457 158 G N 1.165 109.809 108.800 -0.260 0.000 2.159 158 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.256 158 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.256 158 G C 0.885 175.696 174.900 -0.147 0.000 0.977 158 G CA 0.354 45.340 45.100 -0.191 0.000 0.652 158 G HN 0.486 nan 8.290 nan 0.000 0.531 159 R N -0.389 119.941 120.500 -0.283 0.000 2.300 159 R HA 0.327 4.667 4.340 -0.001 0.000 0.199 159 R C 1.208 177.367 176.300 -0.235 0.000 0.920 159 R CA 1.196 57.067 56.100 -0.382 0.000 1.046 159 R CB 0.201 29.877 30.300 -1.040 0.000 0.984 159 R HN 1.011 nan 8.270 nan 0.000 0.493 160 V N -2.156 117.663 119.914 -0.160 0.000 3.126 160 V HA 0.454 4.574 4.120 -0.001 0.000 0.314 160 V C -0.690 175.211 176.094 -0.321 0.000 1.138 160 V CA -1.259 60.929 62.300 -0.188 0.000 1.034 160 V CB 2.660 34.415 31.823 -0.114 0.000 1.075 160 V HN -0.205 nan 8.190 nan 0.000 0.442 161 D N 2.540 122.543 120.400 -0.662 0.000 2.479 161 D HA 0.298 4.938 4.640 -0.001 0.000 0.218 161 D C 1.022 177.197 176.300 -0.209 0.000 1.131 161 D CA -0.417 53.151 54.000 -0.721 0.000 0.916 161 D CB 1.184 41.392 40.800 -0.986 0.000 1.022 161 D HN 0.512 nan 8.370 nan 0.000 0.515 162 M N 2.523 122.086 119.600 -0.061 0.000 2.149 162 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 162 M C 1.959 178.270 176.300 0.018 0.000 1.064 162 M CA 1.121 56.429 55.300 0.015 0.000 1.102 162 M CB -0.711 31.964 32.600 0.125 0.000 1.369 162 M HN 0.430 nan 8.290 nan 0.000 0.408 163 R N -0.094 120.425 120.500 0.032 0.000 2.081 163 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 163 R C 2.228 178.549 176.300 0.034 0.000 1.131 163 R CA 1.314 57.437 56.100 0.038 0.000 0.960 163 R CB 0.075 30.409 30.300 0.057 0.000 0.856 163 R HN 0.339 nan 8.270 nan 0.000 0.436 164 Q N 0.290 120.113 119.800 0.038 0.000 2.119 164 Q HA -0.097 4.242 4.340 -0.001 0.000 0.201 164 Q C 2.183 178.272 176.000 0.148 0.000 0.972 164 Q CA 1.270 57.135 55.803 0.102 0.000 0.847 164 Q CB -0.052 28.761 28.738 0.124 0.000 0.903 164 Q HN 0.463 nan 8.270 nan 0.000 0.433 165 I N 0.621 121.225 120.570 0.056 0.000 2.226 165 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 165 I C 1.980 178.079 176.117 -0.030 0.000 1.100 165 I CA 1.154 62.409 61.300 -0.075 0.000 1.374 165 I CB -0.188 37.696 38.000 -0.193 0.000 1.057 165 I HN 0.215 nan 8.210 nan 0.000 0.413 166 E N 0.638 120.832 120.200 -0.010 0.000 2.150 166 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 166 E C 2.093 178.688 176.600 -0.009 0.000 0.985 166 E CA 1.003 57.395 56.400 -0.013 0.000 0.814 166 E CB 0.012 29.706 29.700 -0.010 0.000 0.752 166 E HN 0.317 nan 8.360 nan 0.000 0.466 167 K N 0.284 120.691 120.400 0.012 0.000 2.057 167 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 167 K C 2.001 178.641 176.600 0.067 0.000 1.050 167 K CA 1.589 57.863 56.287 -0.022 0.000 0.935 167 K CB 0.041 32.550 32.500 0.014 0.000 0.715 167 K HN -0.024 nan 8.250 nan 0.000 0.439 168 T N 1.251 115.926 114.554 0.202 0.000 2.788 168 T HA -0.104 4.245 4.350 -0.001 0.000 0.268 168 T C 1.750 176.584 174.700 0.222 0.000 1.044 168 T CA 1.460 63.755 62.100 0.325 0.000 1.139 168 T CB -0.159 68.936 68.868 0.379 0.000 0.867 168 T HN 0.181 nan 8.240 nan 0.000 0.454 169 I N 0.789 121.415 120.570 0.092 0.000 2.252 169 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 169 I C 2.855 178.995 176.117 0.039 0.000 1.102 169 I CA 1.235 62.562 61.300 0.045 0.000 1.385 169 I CB -0.357 37.639 38.000 -0.008 0.000 1.064 169 I HN 0.271 nan 8.210 nan 0.000 0.414 170 Q N 0.115 119.911 119.800 -0.006 0.000 2.084 170 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 170 Q C 2.267 178.267 176.000 0.000 0.000 0.978 170 Q CA 1.780 57.549 55.803 -0.056 0.000 0.844 170 Q CB -0.053 28.593 28.738 -0.153 0.000 0.898 170 Q HN 0.408 nan 8.270 nan 0.000 0.426 171 Y N 0.163 120.507 120.300 0.073 0.000 2.114 171 Y HA -0.264 4.286 4.550 -0.001 0.000 0.284 171 Y C 2.102 178.051 175.900 0.082 0.000 1.143 171 Y CA 1.174 59.339 58.100 0.109 0.000 1.135 171 Y CB -0.730 37.844 38.460 0.190 0.000 0.980 171 Y HN 0.206 nan 8.280 nan 0.000 0.499 172 L N 0.241 121.621 121.223 0.261 0.000 1.990 172 L HA -0.257 4.082 4.340 -0.001 0.000 0.213 172 L C 2.162 179.079 176.870 0.078 0.000 1.072 172 L CA 1.784 56.711 54.840 0.146 0.000 0.755 172 L CB -0.993 41.141 42.059 0.124 0.000 0.889 172 L HN 0.245 nan 8.230 nan 0.000 0.432 173 I N -1.009 119.590 120.570 0.048 0.000 2.286 173 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 173 I C 2.392 178.522 176.117 0.023 0.000 1.115 173 I CA 1.244 62.546 61.300 0.004 0.000 1.392 173 I CB -0.990 36.996 38.000 -0.022 0.000 1.065 173 I HN 0.423 nan 8.210 nan 0.000 0.418 174 G N -0.273 108.559 108.800 0.052 0.000 2.443 174 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.219 174 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.219 174 G C 1.721 176.657 174.900 0.060 0.000 1.131 174 G CA 0.776 45.911 45.100 0.058 0.000 0.775 174 G HN 0.355 nan 8.290 nan 0.000 0.547 175 S N -0.143 115.599 115.700 0.070 0.000 2.446 175 S HA 0.342 4.811 4.470 -0.001 0.000 0.225 175 S C 1.701 176.309 174.600 0.014 0.000 1.016 175 S CA 0.671 58.894 58.200 0.037 0.000 0.943 175 S CB -0.171 63.044 63.200 0.026 0.000 0.786 175 S HN 1.112 nan 8.310 nan 0.000 0.508 176 G N 1.758 110.570 108.800 0.019 0.000 2.601 176 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.261 176 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.261 176 G C -0.454 174.459 174.900 0.020 0.000 1.289 176 G CA 0.360 45.472 45.100 0.021 0.000 0.920 176 G HN 0.440 nan 8.290 nan 0.000 0.571 177 M N -0.486 119.138 119.600 0.040 0.000 2.660 177 M HA 0.451 4.930 4.480 -0.001 0.000 0.281 177 M C -2.536 173.793 176.300 0.048 0.000 1.131 177 M CA -0.597 54.737 55.300 0.056 0.000 0.858 177 M CB 2.120 34.794 32.600 0.122 0.000 1.732 177 M HN 0.750 nan 8.290 nan 0.000 0.516 178 D N 4.967 125.399 120.400 0.055 0.000 2.454 178 D HA 0.489 5.129 4.640 -0.001 0.000 0.247 178 D C -1.877 174.368 176.300 -0.093 0.000 1.129 178 D CA -1.247 52.737 54.000 -0.027 0.000 0.877 178 D CB 2.077 42.869 40.800 -0.012 0.000 1.082 178 D HN 0.316 nan 8.370 nan 0.000 0.537 179 P HA -0.009 nan 4.420 nan 0.000 0.242 179 P C -0.243 176.794 177.300 -0.438 0.000 1.197 179 P CA 0.109 62.895 63.100 -0.524 0.000 0.765 179 P CB 0.281 31.283 31.700 -1.162 0.000 0.936 180 R N -0.511 119.813 120.500 -0.293 0.000 3.423 180 R HA -0.085 4.254 4.340 -0.001 0.000 0.271 180 R C 0.648 176.813 176.300 -0.224 0.000 1.093 180 R CA 0.905 56.870 56.100 -0.226 0.000 0.730 180 R CB -2.871 27.299 30.300 -0.216 0.000 1.190 180 R HN 0.400 nan 8.270 nan 0.000 0.437 181 T N -3.373 111.018 114.554 -0.271 0.000 3.060 181 T HA 0.088 4.438 4.350 -0.001 0.000 0.249 181 T C 0.464 175.037 174.700 -0.211 0.000 1.079 181 T CA 0.090 62.041 62.100 -0.249 0.000 1.013 181 T CB 0.137 68.811 68.868 -0.324 0.000 0.975 181 T HN 0.440 nan 8.240 nan 0.000 0.518 182 E N 1.756 121.835 120.200 -0.203 0.000 2.238 182 E HA -0.286 4.063 4.350 -0.001 0.000 0.219 182 E C -0.028 176.418 176.600 -0.258 0.000 1.275 182 E CA 0.360 56.642 56.400 -0.197 0.000 0.714 182 E CB -2.302 27.319 29.700 -0.131 0.000 1.154 182 E HN 0.765 nan 8.360 nan 0.000 0.363 183 N N -1.673 116.837 118.700 -0.317 0.000 2.778 183 N HA -0.234 4.505 4.740 -0.001 0.000 0.249 183 N C -0.441 174.893 175.510 -0.293 0.000 1.069 183 N CA 1.292 54.124 53.050 -0.364 0.000 0.831 183 N CB -0.700 37.416 38.487 -0.618 0.000 1.142 183 N HN 0.379 nan 8.380 nan 0.000 0.573 184 S N -0.283 115.263 115.700 -0.257 0.000 2.422 184 S HA 0.457 4.926 4.470 -0.001 0.000 0.298 184 S C -1.642 172.736 174.600 -0.369 0.000 1.118 184 S CA -1.796 56.273 58.200 -0.218 0.000 1.083 184 S CB 1.296 64.451 63.200 -0.076 0.000 0.971 184 S HN -0.124 nan 8.310 nan 0.000 0.478 185 P HA -0.071 nan 4.420 nan 0.000 0.219 185 P C 0.329 177.216 177.300 -0.689 0.000 1.146 185 P CA 1.058 63.536 63.100 -1.037 0.000 0.808 185 P CB -0.014 30.680 31.700 -1.677 0.000 0.779 186 Y N -0.933 119.201 120.300 -0.276 0.000 2.163 186 Y HA -0.117 4.432 4.550 -0.001 0.000 0.288 186 Y C 2.303 178.111 175.900 -0.153 0.000 1.136 186 Y CA 1.190 59.214 58.100 -0.126 0.000 1.147 186 Y CB -1.133 37.283 38.460 -0.073 0.000 0.987 186 Y HN -0.152 nan 8.280 nan 0.000 0.509 187 L N -1.291 119.930 121.223 -0.003 0.000 2.072 187 L HA -0.105 4.234 4.340 -0.001 0.000 0.205 187 L C 2.662 179.481 176.870 -0.084 0.000 1.079 187 L CA 1.181 56.001 54.840 -0.033 0.000 0.752 187 L CB -1.215 40.803 42.059 -0.069 0.000 0.906 187 L HN 0.329 nan 8.230 nan 0.000 0.436 188 G N 0.182 108.832 108.800 -0.249 0.000 2.459 188 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 188 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 188 G C 1.275 176.068 174.900 -0.179 0.000 1.183 188 G CA 0.571 45.483 45.100 -0.314 0.000 0.776 188 G HN 0.187 nan 8.290 nan 0.000 0.552 189 F N 0.715 120.586 119.950 -0.131 0.000 2.502 189 F HA 0.171 4.697 4.527 -0.001 0.000 0.298 189 F C 2.486 178.265 175.800 -0.035 0.000 1.111 189 F CA -0.616 57.311 58.000 -0.122 0.000 1.445 189 F CB -0.180 38.775 39.000 -0.074 0.000 1.081 189 F HN 0.060 nan 8.300 nan 0.000 0.558 190 I N -1.326 119.335 120.570 0.152 0.000 2.235 190 I HA -0.295 3.875 4.170 -0.001 0.000 0.241 190 I C 2.394 178.658 176.117 0.245 0.000 1.085 190 I CA 1.263 62.678 61.300 0.192 0.000 1.378 190 I CB -1.290 36.776 38.000 0.110 0.000 1.076 190 I HN 0.110 nan 8.210 nan 0.000 0.415 191 Y N 2.654 122.985 120.300 0.051 0.000 2.053 191 Y HA -0.391 4.158 4.550 -0.001 0.000 0.277 191 Y C 2.980 178.906 175.900 0.043 0.000 1.159 191 Y CA 3.118 61.232 58.100 0.023 0.000 1.125 191 Y CB -0.730 37.694 38.460 -0.060 0.000 0.969 191 Y HN 0.348 nan 8.280 nan 0.000 0.492 192 T N -2.920 111.618 114.554 -0.027 0.000 2.759 192 T HA -0.191 4.159 4.350 -0.001 0.000 0.269 192 T C 2.077 176.688 174.700 -0.149 0.000 1.042 192 T CA 1.651 63.587 62.100 -0.273 0.000 1.140 192 T CB -0.930 67.492 68.868 -0.743 0.000 0.864 192 T HN 0.336 nan 8.240 nan 0.000 0.455 193 S N 0.869 116.585 115.700 0.026 0.000 2.368 193 S HA 0.033 4.502 4.470 -0.001 0.000 0.225 193 S C 1.424 176.107 174.600 0.139 0.000 1.030 193 S CA 1.137 59.452 58.200 0.191 0.000 0.999 193 S CB -0.619 62.792 63.200 0.352 0.000 0.844 193 S HN 0.551 nan 8.310 nan 0.000 0.459 194 F N 2.579 122.515 119.950 -0.023 0.000 2.084 194 F HA -0.119 4.408 4.527 -0.001 0.000 0.296 194 F C 2.563 178.303 175.800 -0.099 0.000 1.111 194 F CA 1.410 59.372 58.000 -0.063 0.000 1.224 194 F CB -0.426 38.518 39.000 -0.094 0.000 0.991 194 F HN 0.060 nan 8.300 nan 0.000 0.471 195 Q N 0.534 120.383 119.800 0.082 0.000 2.096 195 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 195 Q C 2.112 178.125 176.000 0.021 0.000 0.982 195 Q CA 1.612 57.399 55.803 -0.027 0.000 0.850 195 Q CB -0.694 27.898 28.738 -0.243 0.000 0.901 195 Q HN 0.521 nan 8.270 nan 0.000 0.422 196 E N 0.431 120.688 120.200 0.095 0.000 2.110 196 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 196 E C 2.012 178.703 176.600 0.152 0.000 0.988 196 E CA 0.831 57.363 56.400 0.220 0.000 0.804 196 E CB -0.150 29.762 29.700 0.353 0.000 0.745 196 E HN 0.304 nan 8.360 nan 0.000 0.458 197 R N 0.604 121.121 120.500 0.027 0.000 2.115 197 R HA -0.009 4.330 4.340 -0.001 0.000 0.226 197 R C 2.206 178.495 176.300 -0.017 0.000 1.100 197 R CA 1.139 57.230 56.100 -0.015 0.000 0.980 197 R CB -0.102 30.087 30.300 -0.185 0.000 0.875 197 R HN 0.101 nan 8.270 nan 0.000 0.445 198 A N 0.376 123.114 122.820 -0.136 0.000 1.858 198 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 198 A C 2.268 179.741 177.584 -0.184 0.000 1.190 198 A CA 2.143 54.064 52.037 -0.193 0.000 0.617 198 A CB -1.275 17.572 19.000 -0.255 0.000 0.827 198 A HN 0.630 nan 8.150 nan 0.000 0.443 199 T N -2.920 111.585 114.554 -0.081 0.000 2.788 199 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 199 T C 1.725 176.438 174.700 0.021 0.000 1.044 199 T CA 1.596 63.654 62.100 -0.071 0.000 1.139 199 T CB -0.596 68.344 68.868 0.119 0.000 0.867 199 T HN 0.412 nan 8.240 nan 0.000 0.454 200 F N 2.110 122.065 119.950 0.008 0.000 2.126 200 F HA 0.056 4.582 4.527 -0.001 0.000 0.299 200 F C 1.886 177.673 175.800 -0.022 0.000 1.096 200 F CA 0.623 58.633 58.000 0.018 0.000 1.255 200 F CB -0.502 38.487 39.000 -0.018 0.000 0.997 200 F HN 0.153 nan 8.300 nan 0.000 0.479 201 I N -0.555 119.855 120.570 -0.266 0.000 2.133 201 I HA -0.301 3.868 4.170 -0.001 0.000 0.238 201 I C 2.537 178.518 176.117 -0.226 0.000 1.074 201 I CA 1.443 62.563 61.300 -0.300 0.000 1.342 201 I CB -0.826 37.149 38.000 -0.041 0.000 1.053 201 I HN 0.055 nan 8.210 nan 0.000 0.404 202 S N -0.147 115.443 115.700 -0.183 0.000 2.359 202 S HA -0.246 4.224 4.470 -0.001 0.000 0.223 202 S C 2.003 176.473 174.600 -0.218 0.000 1.039 202 S CA 1.403 59.480 58.200 -0.205 0.000 1.042 202 S CB -0.584 62.425 63.200 -0.320 0.000 0.915 202 S HN 0.423 nan 8.310 nan 0.000 0.439 203 H N 0.590 119.569 119.070 -0.152 0.000 2.421 203 H HA 0.017 4.573 4.556 -0.001 0.000 0.298 203 H C 2.451 177.644 175.328 -0.224 0.000 1.087 203 H CA 1.204 57.149 56.048 -0.171 0.000 1.330 203 H CB -0.868 28.805 29.762 -0.149 0.000 1.388 203 H HN 0.481 nan 8.280 nan 0.000 0.526 204 G N 0.625 109.296 108.800 -0.215 0.000 2.408 204 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.215 204 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.215 204 G C 1.741 176.523 174.900 -0.196 0.000 1.156 204 G CA 0.159 45.083 45.100 -0.294 0.000 0.793 204 G HN 0.328 nan 8.290 nan 0.000 0.535 205 N N 0.862 119.459 118.700 -0.171 0.000 2.171 205 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 205 N C 2.683 178.157 175.510 -0.061 0.000 1.021 205 N CA 1.901 54.885 53.050 -0.110 0.000 0.854 205 N CB -0.695 37.737 38.487 -0.092 0.000 0.994 205 N HN 0.448 nan 8.380 nan 0.000 0.426 206 T N -0.824 113.692 114.554 -0.062 0.000 2.788 206 T HA -0.001 4.348 4.350 -0.001 0.000 0.268 206 T C 2.049 176.793 174.700 0.072 0.000 1.044 206 T CA 1.307 63.405 62.100 -0.003 0.000 1.139 206 T CB -0.407 68.394 68.868 -0.112 0.000 0.867 206 T HN 0.160 nan 8.240 nan 0.000 0.454 207 A N 2.237 125.040 122.820 -0.029 0.000 1.883 207 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 207 A C 2.533 180.076 177.584 -0.068 0.000 1.186 207 A CA 1.885 53.880 52.037 -0.070 0.000 0.624 207 A CB -0.819 18.109 19.000 -0.120 0.000 0.822 207 A HN 0.588 nan 8.150 nan 0.000 0.444 208 R N -0.591 119.866 120.500 -0.072 0.000 2.075 208 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 208 R C 2.336 178.581 176.300 -0.091 0.000 1.126 208 R CA 1.661 57.712 56.100 -0.082 0.000 0.963 208 R CB -0.362 29.888 30.300 -0.084 0.000 0.858 208 R HN 0.679 nan 8.270 nan 0.000 0.435 209 Q N -0.004 119.767 119.800 -0.049 0.000 2.020 209 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 209 Q C 2.233 178.096 176.000 -0.229 0.000 0.982 209 Q CA 1.725 57.473 55.803 -0.092 0.000 0.838 209 Q CB -0.209 28.588 28.738 0.097 0.000 0.899 209 Q HN 0.476 nan 8.270 nan 0.000 0.423 210 A N 1.676 124.456 122.820 -0.067 0.000 1.948 210 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 210 A C 2.010 179.481 177.584 -0.189 0.000 1.177 210 A CA 1.927 53.826 52.037 -0.231 0.000 0.636 210 A CB -0.567 18.320 19.000 -0.187 0.000 0.815 210 A HN 0.292 nan 8.150 nan 0.000 0.449 211 K N -0.391 119.916 120.400 -0.156 0.000 2.057 211 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 211 K C 1.485 177.993 176.600 -0.153 0.000 1.049 211 K CA 1.517 57.727 56.287 -0.128 0.000 0.931 211 K CB -0.128 32.309 32.500 -0.105 0.000 0.714 211 K HN 0.422 nan 8.250 nan 0.000 0.440 212 E N 0.046 120.099 120.200 -0.245 0.000 2.409 212 E HA -0.142 4.207 4.350 -0.001 0.000 0.198 212 E C 1.061 177.486 176.600 -0.292 0.000 1.024 212 E CA 0.775 57.010 56.400 -0.275 0.000 0.861 212 E CB 0.012 29.510 29.700 -0.337 0.000 0.788 212 E HN 0.492 nan 8.360 nan 0.000 0.521 213 H N -0.732 118.269 119.070 -0.116 0.000 2.549 213 H HA 0.230 4.786 4.556 -0.001 0.000 0.279 213 H C 1.340 176.608 175.328 -0.100 0.000 1.018 213 H CA 0.593 56.565 56.048 -0.126 0.000 1.175 213 H CB 0.860 30.487 29.762 -0.225 0.000 1.485 213 H HN 0.286 nan 8.280 nan 0.000 0.543 214 G N 1.075 109.872 108.800 -0.006 0.000 2.176 214 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.253 214 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.253 214 G C 0.013 174.903 174.900 -0.018 0.000 0.979 214 G CA 0.246 45.339 45.100 -0.011 0.000 0.641 214 G HN 0.389 nan 8.290 nan 0.000 0.530 215 D N 0.801 121.178 120.400 -0.038 0.000 2.493 215 D HA 0.425 5.064 4.640 -0.001 0.000 0.235 215 D C 2.091 178.353 176.300 -0.064 0.000 1.117 215 D CA -0.222 53.753 54.000 -0.043 0.000 0.930 215 D CB -0.066 40.700 40.800 -0.057 0.000 1.010 215 D HN 0.470 nan 8.370 nan 0.000 0.514 216 I N 0.076 120.620 120.570 -0.044 0.000 2.546 216 I HA -0.088 4.081 4.170 -0.001 0.000 0.255 216 I C 1.722 177.810 176.117 -0.049 0.000 1.163 216 I CA 0.503 61.775 61.300 -0.048 0.000 1.457 216 I CB 0.082 38.064 38.000 -0.030 0.000 1.092 216 I HN -0.040 nan 8.210 nan 0.000 0.434 217 K N 0.794 121.177 120.400 -0.029 0.000 2.103 217 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 217 K C 2.106 178.650 176.600 -0.094 0.000 1.052 217 K CA 1.162 57.442 56.287 -0.012 0.000 0.945 217 K CB -0.208 32.317 32.500 0.041 0.000 0.722 217 K HN 0.272 nan 8.250 nan 0.000 0.443 218 L N 0.929 122.062 121.223 -0.151 0.000 2.217 218 L HA -0.016 4.323 4.340 -0.001 0.000 0.211 218 L C 2.028 178.751 176.870 -0.245 0.000 1.107 218 L CA 1.387 56.050 54.840 -0.295 0.000 0.783 218 L CB -0.512 41.347 42.059 -0.333 0.000 0.919 218 L HN 0.044 nan 8.230 nan 0.000 0.442 219 A N -1.061 121.655 122.820 -0.172 0.000 1.898 219 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 219 A C 2.172 179.638 177.584 -0.196 0.000 1.181 219 A CA 1.515 53.459 52.037 -0.155 0.000 0.620 219 A CB -0.450 18.483 19.000 -0.112 0.000 0.819 219 A HN 0.608 nan 8.150 nan 0.000 0.442 220 Q N -0.397 119.294 119.800 -0.182 0.000 2.084 220 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 220 Q C 2.055 177.743 176.000 -0.520 0.000 0.978 220 Q CA 1.486 57.157 55.803 -0.221 0.000 0.844 220 Q CB -0.351 28.365 28.738 -0.036 0.000 0.898 220 Q HN 0.724 nan 8.270 nan 0.000 0.426 221 I N 0.222 120.460 120.570 -0.553 0.000 2.069 221 I HA -0.383 3.786 4.170 -0.001 0.000 0.237 221 I C 2.418 178.125 176.117 -0.683 0.000 1.053 221 I CA 1.106 61.943 61.300 -0.773 0.000 1.311 221 I CB -0.421 37.276 38.000 -0.504 0.000 1.030 221 I HN 0.337 nan 8.210 nan 0.000 0.398 222 C N 0.854 119.884 119.300 -0.450 0.000 2.422 222 C HA -0.089 4.370 4.460 -0.001 0.000 0.279 222 C C 2.894 177.674 174.990 -0.350 0.000 1.305 222 C CA 0.924 59.727 59.018 -0.358 0.000 1.757 222 C CB -1.784 25.843 27.740 -0.188 0.000 1.962 222 C HN 0.715 nan 8.230 nan 0.000 0.499 223 G N 0.185 108.786 108.800 -0.333 0.000 2.394 223 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.215 223 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.215 223 G C 1.673 176.387 174.900 -0.310 0.000 1.165 223 G CA 1.492 46.437 45.100 -0.258 0.000 0.784 223 G HN 0.492 nan 8.290 nan 0.000 0.535 224 T N 1.385 115.625 114.554 -0.522 0.000 2.788 224 T HA -0.020 4.329 4.350 -0.001 0.000 0.268 224 T C 2.343 176.710 174.700 -0.556 0.000 1.044 224 T CA 0.775 62.483 62.100 -0.653 0.000 1.139 224 T CB -0.092 68.021 68.868 -1.259 0.000 0.867 224 T HN 0.236 nan 8.240 nan 0.000 0.454 225 I N 1.164 121.347 120.570 -0.646 0.000 2.286 225 I HA -0.113 4.056 4.170 -0.001 0.000 0.245 225 I C 2.924 178.826 176.117 -0.359 0.000 1.104 225 I CA 0.905 61.820 61.300 -0.642 0.000 1.397 225 I CB -0.453 36.983 38.000 -0.940 0.000 1.072 225 I HN 0.192 nan 8.210 nan 0.000 0.417 226 A N 0.922 123.613 122.820 -0.215 0.000 1.902 226 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 226 A C 2.572 180.276 177.584 0.201 0.000 1.181 226 A CA 1.810 53.891 52.037 0.073 0.000 0.623 226 A CB -0.821 18.187 19.000 0.014 0.000 0.818 226 A HN 0.420 nan 8.150 nan 0.000 0.443 227 A N 0.279 123.145 122.820 0.076 0.000 1.892 227 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 227 A C 1.749 179.364 177.584 0.052 0.000 1.188 227 A CA 2.193 54.277 52.037 0.078 0.000 0.631 227 A CB -0.756 18.266 19.000 0.037 0.000 0.822 227 A HN 0.475 nan 8.150 nan 0.000 0.447 228 D N -0.200 120.245 120.400 0.075 0.000 2.117 228 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 228 D C 1.978 178.124 176.300 -0.255 0.000 0.987 228 D CA 1.307 55.297 54.000 -0.017 0.000 0.829 228 D CB -0.283 40.681 40.800 0.275 0.000 0.961 228 D HN 0.474 nan 8.370 nan 0.000 0.460 229 E N 0.679 120.909 120.200 0.050 0.000 2.118 229 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 229 E C 1.944 178.586 176.600 0.071 0.000 0.992 229 E CA 0.683 57.200 56.400 0.195 0.000 0.804 229 E CB -0.221 29.704 29.700 0.374 0.000 0.741 229 E HN 0.353 nan 8.360 nan 0.000 0.458 230 K N 1.010 121.364 120.400 -0.076 0.000 2.057 230 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 230 K C 2.238 178.752 176.600 -0.144 0.000 1.049 230 K CA 1.092 57.200 56.287 -0.299 0.000 0.931 230 K CB 0.061 32.281 32.500 -0.468 0.000 0.714 230 K HN -0.044 nan 8.250 nan 0.000 0.440 231 R N -0.836 119.607 120.500 -0.096 0.000 2.096 231 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 231 R C 2.175 178.536 176.300 0.101 0.000 1.127 231 R CA 1.814 57.903 56.100 -0.019 0.000 0.968 231 R CB -0.387 29.927 30.300 0.022 0.000 0.861 231 R HN 0.488 nan 8.270 nan 0.000 0.440 232 H N -0.307 118.895 119.070 0.219 0.000 2.389 232 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 232 H C 2.090 177.573 175.328 0.257 0.000 1.081 232 H CA 0.962 57.224 56.048 0.357 0.000 1.345 232 H CB 0.157 30.272 29.762 0.588 0.000 1.393 232 H HN 0.309 nan 8.280 nan 0.000 0.520 233 E N 0.689 121.068 120.200 0.299 0.000 2.031 233 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 233 E C 1.863 178.514 176.600 0.085 0.000 0.994 233 E CA 1.659 58.182 56.400 0.205 0.000 0.800 233 E CB 0.088 29.807 29.700 0.032 0.000 0.752 233 E HN 0.342 nan 8.360 nan 0.000 0.447 234 T N 0.938 115.457 114.554 -0.058 0.000 2.635 234 T HA -0.227 4.123 4.350 -0.001 0.000 0.267 234 T C 1.878 176.379 174.700 -0.333 0.000 1.040 234 T CA 1.797 63.783 62.100 -0.190 0.000 1.156 234 T CB -0.422 68.265 68.868 -0.303 0.000 0.863 234 T HN 0.367 nan 8.240 nan 0.000 0.430 235 A N 0.155 122.677 122.820 -0.497 0.000 1.933 235 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 235 A C 2.085 179.403 177.584 -0.442 0.000 1.175 235 A CA 1.347 53.041 52.037 -0.572 0.000 0.628 235 A CB -0.895 17.740 19.000 -0.609 0.000 0.814 235 A HN 0.530 nan 8.150 nan 0.000 0.444 236 Y N 1.139 121.343 120.300 -0.160 0.000 2.220 236 Y HA -0.162 4.387 4.550 -0.001 0.000 0.291 236 Y C 3.155 179.077 175.900 0.038 0.000 1.129 236 Y CA 1.612 59.638 58.100 -0.122 0.000 1.161 236 Y CB -1.198 37.284 38.460 0.035 0.000 0.997 236 Y HN 0.509 nan 8.280 nan 0.000 0.522 237 T N -1.926 112.811 114.554 0.304 0.000 2.759 237 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 237 T C 1.831 176.783 174.700 0.421 0.000 1.042 237 T CA 1.208 63.596 62.100 0.481 0.000 1.140 237 T CB -0.144 68.891 68.868 0.280 0.000 0.864 237 T HN 0.070 nan 8.240 nan 0.000 0.455 238 K N 1.401 121.923 120.400 0.204 0.000 2.057 238 K HA 0.091 4.411 4.320 -0.001 0.000 0.207 238 K C 2.318 179.076 176.600 0.263 0.000 1.049 238 K CA 1.131 57.547 56.287 0.215 0.000 0.931 238 K CB -0.704 31.881 32.500 0.142 0.000 0.714 238 K HN 0.497 nan 8.250 nan 0.000 0.440 239 I N 0.876 121.545 120.570 0.166 0.000 2.286 239 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 239 I C 2.230 178.362 176.117 0.025 0.000 1.115 239 I CA 0.929 62.344 61.300 0.193 0.000 1.392 239 I CB -0.347 37.561 38.000 -0.153 0.000 1.065 239 I HN -0.159 nan 8.210 nan 0.000 0.418 240 V N 0.844 120.706 119.914 -0.087 0.000 2.488 240 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 240 V C 2.488 178.199 176.094 -0.639 0.000 1.046 240 V CA 1.875 63.865 62.300 -0.515 0.000 1.053 240 V CB -0.695 30.556 31.823 -0.954 0.000 0.679 240 V HN 0.508 nan 8.190 nan 0.000 0.458 241 E N 0.688 120.751 120.200 -0.229 0.000 2.058 241 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 241 E C 1.997 178.578 176.600 -0.031 0.000 0.997 241 E CA 1.413 57.828 56.400 0.026 0.000 0.801 241 E CB -0.092 29.763 29.700 0.259 0.000 0.746 241 E HN 0.380 nan 8.360 nan 0.000 0.450 242 K N 0.124 120.456 120.400 -0.113 0.000 2.525 242 K HA 0.017 4.337 4.320 -0.001 0.000 0.192 242 K C 1.720 178.131 176.600 -0.314 0.000 1.029 242 K CA 0.319 56.426 56.287 -0.299 0.000 1.029 242 K CB 0.167 32.240 32.500 -0.712 0.000 0.814 242 K HN 0.351 nan 8.250 nan 0.000 0.503 243 L N -0.595 120.462 121.223 -0.277 0.000 2.585 243 L HA 0.069 4.409 4.340 -0.001 0.000 0.226 243 L C 1.334 178.110 176.870 -0.156 0.000 1.113 243 L CA -0.014 54.677 54.840 -0.249 0.000 0.876 243 L CB 0.014 41.906 42.059 -0.277 0.000 1.072 243 L HN -0.031 nan 8.230 nan 0.000 0.468 244 F N 0.662 120.530 119.950 -0.136 0.000 2.317 244 F HA -0.081 4.445 4.527 -0.001 0.000 0.293 244 F C 2.494 178.250 175.800 -0.074 0.000 1.085 244 F CA 0.924 58.865 58.000 -0.098 0.000 1.390 244 F CB -0.172 38.762 39.000 -0.110 0.000 1.077 244 F HN 0.184 nan 8.300 nan 0.000 0.517 245 E N -0.033 120.223 120.200 0.092 0.000 2.152 245 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 245 E C 2.095 178.683 176.600 -0.020 0.000 0.983 245 E CA 1.382 57.791 56.400 0.015 0.000 0.818 245 E CB -0.605 29.076 29.700 -0.032 0.000 0.758 245 E HN 0.374 nan 8.360 nan 0.000 0.467 246 I N 0.893 121.430 120.570 -0.054 0.000 2.406 246 I HA -0.063 4.106 4.170 -0.001 0.000 0.249 246 I C 0.681 176.788 176.117 -0.016 0.000 1.122 246 I CA 0.782 62.041 61.300 -0.068 0.000 1.431 246 I CB 0.272 38.193 38.000 -0.131 0.000 1.087 246 I HN 0.024 nan 8.210 nan 0.000 0.424 247 D N 0.080 120.498 120.400 0.031 0.000 2.381 247 D HA 0.143 4.782 4.640 -0.001 0.000 0.245 247 D C -1.945 174.421 176.300 0.111 0.000 1.297 247 D CA -1.777 52.254 54.000 0.051 0.000 0.931 247 D CB 1.273 42.109 40.800 0.060 0.000 1.334 247 D HN -0.075 nan 8.370 nan 0.000 0.535 248 P HA -0.054 nan 4.420 nan 0.000 0.220 248 P C 0.865 178.239 177.300 0.122 0.000 1.152 248 P CA 0.543 63.742 63.100 0.165 0.000 0.812 248 P CB 1.014 32.748 31.700 0.056 0.000 0.792 249 D N 0.613 121.038 120.400 0.042 0.000 2.081 249 D HA -0.104 4.535 4.640 -0.001 0.000 0.194 249 D C 2.437 178.722 176.300 -0.025 0.000 0.986 249 D CA 1.905 55.907 54.000 0.003 0.000 0.837 249 D CB -1.175 39.609 40.800 -0.027 0.000 0.985 249 D HN 0.103 nan 8.370 nan 0.000 0.448 250 G N -0.402 108.328 108.800 -0.117 0.000 2.442 250 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 250 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 250 G C 1.601 176.344 174.900 -0.262 0.000 1.141 250 G CA 1.651 46.581 45.100 -0.283 0.000 0.763 250 G HN 0.281 nan 8.290 nan 0.000 0.554 251 T N 0.322 114.823 114.554 -0.089 0.000 2.951 251 T HA 0.012 4.362 4.350 -0.001 0.000 0.268 251 T C 2.412 177.287 174.700 0.291 0.000 1.073 251 T CA 0.803 62.913 62.100 0.018 0.000 1.134 251 T CB 0.101 68.862 68.868 -0.178 0.000 0.884 251 T HN 0.084 nan 8.240 nan 0.000 0.479 252 V N 1.209 121.348 119.914 0.375 0.000 2.488 252 V HA 0.041 4.161 4.120 -0.001 0.000 0.246 252 V C 2.383 178.602 176.094 0.209 0.000 1.046 252 V CA 1.063 63.583 62.300 0.367 0.000 1.053 252 V CB -0.456 31.487 31.823 0.200 0.000 0.679 252 V HN 0.421 nan 8.190 nan 0.000 0.458 253 L N 0.053 121.329 121.223 0.089 0.000 2.083 253 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 253 L C 2.703 179.592 176.870 0.032 0.000 1.083 253 L CA 1.561 56.409 54.840 0.014 0.000 0.752 253 L CB -0.734 41.297 42.059 -0.045 0.000 0.899 253 L HN 0.367 nan 8.230 nan 0.000 0.433 254 A N -0.163 122.687 122.820 0.050 0.000 1.873 254 A HA -0.250 4.070 4.320 -0.001 0.000 0.215 254 A C 2.210 179.921 177.584 0.213 0.000 1.186 254 A CA 1.281 53.364 52.037 0.076 0.000 0.616 254 A CB -0.839 18.192 19.000 0.052 0.000 0.823 254 A HN 0.359 nan 8.150 nan 0.000 0.442 255 F N 1.251 121.259 119.950 0.097 0.000 2.126 255 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 255 F C 2.541 178.446 175.800 0.175 0.000 1.096 255 F CA 0.944 59.056 58.000 0.187 0.000 1.255 255 F CB -0.979 38.207 39.000 0.309 0.000 0.997 255 F HN 0.273 nan 8.300 nan 0.000 0.479 256 A N -0.448 122.487 122.820 0.192 0.000 1.929 256 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 256 A C 2.004 179.574 177.584 -0.024 0.000 1.176 256 A CA 1.606 53.648 52.037 0.009 0.000 0.628 256 A CB -1.019 17.901 19.000 -0.133 0.000 0.816 256 A HN 0.398 nan 8.150 nan 0.000 0.444 257 D N -0.581 119.821 120.400 0.003 0.000 2.097 257 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 257 D C 1.902 178.227 176.300 0.042 0.000 0.989 257 D CA 1.488 55.479 54.000 -0.014 0.000 0.827 257 D CB -0.181 40.611 40.800 -0.013 0.000 0.966 257 D HN 0.216 nan 8.370 nan 0.000 0.456 258 M N -0.379 119.287 119.600 0.110 0.000 2.149 258 M HA -0.098 4.382 4.480 -0.001 0.000 0.261 258 M C 2.305 178.688 176.300 0.139 0.000 1.064 258 M CA 1.167 56.542 55.300 0.125 0.000 1.102 258 M CB -0.853 31.866 32.600 0.199 0.000 1.369 258 M HN 0.248 nan 8.290 nan 0.000 0.408 259 M N -1.319 118.395 119.600 0.191 0.000 2.236 259 M HA -0.124 4.356 4.480 -0.001 0.000 0.266 259 M C 2.188 178.624 176.300 0.226 0.000 1.070 259 M CA 1.098 56.534 55.300 0.227 0.000 1.137 259 M CB -0.324 32.441 32.600 0.276 0.000 1.378 259 M HN 0.184 nan 8.290 nan 0.000 0.426 260 R N 0.545 121.156 120.500 0.185 0.000 2.105 260 R HA -0.154 4.186 4.340 -0.001 0.000 0.239 260 R C 1.945 178.302 176.300 0.096 0.000 1.135 260 R CA 1.362 57.547 56.100 0.143 0.000 0.967 260 R CB -0.203 30.094 30.300 -0.005 0.000 0.861 260 R HN 0.409 nan 8.270 nan 0.000 0.442 261 K N 0.206 120.644 120.400 0.063 0.000 2.137 261 K HA 0.035 4.355 4.320 -0.001 0.000 0.202 261 K C -0.116 176.501 176.600 0.029 0.000 1.052 261 K CA 0.384 56.684 56.287 0.021 0.000 0.961 261 K CB 0.211 32.693 32.500 -0.030 0.000 0.741 261 K HN -0.034 nan 8.250 nan 0.000 0.452 262 K N 0.386 120.832 120.400 0.077 0.000 6.218 262 K HA -0.084 4.235 4.320 -0.001 0.000 0.632 262 K C -1.009 175.639 176.600 0.079 0.000 2.514 262 K CA -0.049 56.311 56.287 0.122 0.000 1.962 262 K CB -0.279 32.271 32.500 0.084 0.000 2.781 262 K HN -0.012 nan 8.250 nan 0.000 0.213 263 I N 3.455 124.083 120.570 0.096 0.000 2.389 263 I HA 0.000 4.170 4.170 -0.001 0.000 0.295 263 I C 0.992 177.165 176.117 0.094 0.000 1.117 263 I CA 0.308 61.587 61.300 -0.035 0.000 1.317 263 I CB -0.264 37.329 38.000 -0.679 0.000 1.431 263 I HN 0.558 nan 8.210 nan 0.000 0.521 264 S N 7.521 123.272 115.700 0.085 0.000 2.513 264 S HA 0.493 4.962 4.470 -0.001 0.000 0.276 264 S C 0.175 174.842 174.600 0.113 0.000 1.254 264 S CA -0.992 57.200 58.200 -0.014 0.000 1.053 264 S CB 1.425 64.441 63.200 -0.307 0.000 0.958 264 S HN 0.360 nan 8.310 nan 0.000 0.491 265 M N 4.251 123.922 119.600 0.119 0.000 2.245 265 M HA 0.201 4.680 4.480 -0.001 0.000 0.344 265 M C -1.205 175.210 176.300 0.191 0.000 1.170 265 M CA -2.603 52.802 55.300 0.175 0.000 1.135 265 M CB -0.512 32.274 32.600 0.310 0.000 1.574 265 M HN 0.462 nan 8.290 nan 0.000 0.452 266 P HA -0.116 nan 4.420 nan 0.000 0.216 266 P C 0.484 177.893 177.300 0.182 0.000 1.150 266 P CA 1.669 64.913 63.100 0.240 0.000 0.837 266 P CB 0.080 31.839 31.700 0.098 0.000 0.786 267 A N 0.508 123.383 122.820 0.091 0.000 2.476 267 A HA 0.020 4.339 4.320 -0.001 0.000 0.263 267 A C 1.707 179.091 177.584 -0.333 0.000 1.342 267 A CA -0.289 51.764 52.037 0.026 0.000 0.926 267 A CB -1.555 17.567 19.000 0.205 0.000 1.019 267 A HN 0.357 nan 8.150 nan 0.000 0.515 268 H N -0.941 117.752 119.070 -0.628 0.000 2.546 268 H HA 0.107 4.662 4.556 -0.001 0.000 0.277 268 H C 0.738 175.924 175.328 -0.237 0.000 1.004 268 H CA 0.693 56.181 56.048 -0.933 0.000 1.231 268 H CB -0.171 29.203 29.762 -0.647 0.000 1.382 268 H HN 0.473 nan 8.280 nan 0.000 0.580 269 L N 0.959 121.905 121.223 -0.462 0.000 2.685 269 L HA 0.210 4.550 4.340 -0.001 0.000 0.233 269 L C 0.698 177.569 176.870 0.001 0.000 1.173 269 L CA -0.354 54.344 54.840 -0.236 0.000 0.961 269 L CB -0.118 41.765 42.059 -0.293 0.000 1.217 269 L HN 0.117 nan 8.230 nan 0.000 0.478 270 M N 0.954 120.623 119.600 0.114 0.000 2.290 270 M HA -0.077 4.403 4.480 -0.001 0.000 0.356 270 M C -1.031 175.464 176.300 0.325 0.000 1.448 270 M CA 0.928 56.392 55.300 0.273 0.000 0.993 270 M CB 0.138 32.995 32.600 0.428 0.000 1.934 270 M HN 0.036 nan 8.290 nan 0.000 0.461 271 Y N 4.452 124.821 120.300 0.115 0.000 2.441 271 Y HA 0.258 4.807 4.550 -0.001 0.000 0.334 271 Y C -0.533 175.414 175.900 0.080 0.000 1.061 271 Y CA -1.556 56.529 58.100 -0.025 0.000 1.032 271 Y CB 1.191 39.473 38.460 -0.298 0.000 1.266 271 Y HN 0.766 nan 8.280 nan 0.000 0.441 272 D N 2.199 122.426 120.400 -0.288 0.000 2.424 272 D HA 0.264 4.904 4.640 -0.001 0.000 0.220 272 D C 1.445 177.545 176.300 -0.332 0.000 1.150 272 D CA 0.432 54.371 54.000 -0.103 0.000 0.831 272 D CB 0.216 41.015 40.800 -0.002 0.000 0.981 272 D HN 0.995 nan 8.370 nan 0.000 0.500 273 G N 2.056 110.164 108.800 -1.153 0.000 2.234 273 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.260 273 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.260 273 G C 1.116 175.698 174.900 -0.530 0.000 0.987 273 G CA 0.451 45.088 45.100 -0.771 0.000 0.625 273 G HN 0.603 nan 8.290 nan 0.000 0.532 274 R N -0.630 119.591 120.500 -0.465 0.000 2.555 274 R HA 0.355 4.694 4.340 -0.001 0.000 0.312 274 R C -0.568 175.685 176.300 -0.078 0.000 0.938 274 R CA 0.269 56.269 56.100 -0.167 0.000 1.112 274 R CB 0.517 30.755 30.300 -0.104 0.000 1.535 274 R HN 0.243 nan 8.270 nan 0.000 0.525 275 D N 1.075 121.427 120.400 -0.081 0.000 2.471 275 D HA 0.178 4.817 4.640 -0.001 0.000 0.245 275 D C -0.138 176.284 176.300 0.203 0.000 1.116 275 D CA -0.459 53.558 54.000 0.028 0.000 0.853 275 D CB 1.634 42.395 40.800 -0.064 0.000 1.123 275 D HN -0.058 nan 8.370 nan 0.000 0.540 276 D N 2.515 123.036 120.400 0.202 0.000 2.224 276 D HA -0.081 4.558 4.640 -0.001 0.000 0.205 276 D C 0.018 176.378 176.300 0.100 0.000 0.965 276 D CA 0.783 54.880 54.000 0.162 0.000 0.852 276 D CB 0.276 41.117 40.800 0.069 0.000 0.947 276 D HN 0.431 nan 8.370 nan 0.000 0.494 277 N N 0.589 119.328 118.700 0.064 0.000 2.538 277 N HA 0.076 4.816 4.740 -0.001 0.000 0.291 277 N C 1.000 176.434 175.510 -0.126 0.000 1.323 277 N CA -0.154 52.834 53.050 -0.102 0.000 0.934 277 N CB 0.772 39.056 38.487 -0.338 0.000 1.255 277 N HN -0.068 nan 8.380 nan 0.000 0.509 278 L N 0.027 121.329 121.223 0.132 0.000 2.012 278 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 278 L C 1.677 178.750 176.870 0.338 0.000 1.073 278 L CA 1.711 56.675 54.840 0.206 0.000 0.748 278 L CB -0.573 41.600 42.059 0.190 0.000 0.891 278 L HN 0.287 nan 8.230 nan 0.000 0.431 279 F N 0.570 120.667 119.950 0.246 0.000 2.102 279 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 279 F C 2.271 178.245 175.800 0.290 0.000 1.105 279 F CA 1.972 60.197 58.000 0.374 0.000 1.239 279 F CB -0.473 38.723 39.000 0.327 0.000 0.991 279 F HN 0.231 nan 8.300 nan 0.000 0.474 280 D N -0.922 119.496 120.400 0.030 0.000 2.117 280 D HA -0.194 4.445 4.640 -0.001 0.000 0.197 280 D C 2.067 178.307 176.300 -0.100 0.000 0.987 280 D CA 1.826 55.745 54.000 -0.135 0.000 0.829 280 D CB -0.667 40.040 40.800 -0.156 0.000 0.961 280 D HN 0.512 nan 8.370 nan 0.000 0.460 281 H N -0.843 118.287 119.070 0.100 0.000 2.389 281 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 281 H C 1.876 177.402 175.328 0.330 0.000 1.081 281 H CA 0.844 56.996 56.048 0.173 0.000 1.345 281 H CB -0.053 29.749 29.762 0.065 0.000 1.393 281 H HN 0.100 nan 8.280 nan 0.000 0.520 282 F N 1.576 121.695 119.950 0.282 0.000 2.113 282 F HA -0.168 4.359 4.527 -0.001 0.000 0.297 282 F C 2.212 178.021 175.800 0.015 0.000 1.103 282 F CA 1.338 59.446 58.000 0.180 0.000 1.248 282 F CB -0.662 38.503 39.000 0.275 0.000 0.999 282 F HN -0.089 nan 8.300 nan 0.000 0.475 283 S N 1.124 116.434 115.700 -0.650 0.000 2.370 283 S HA -0.188 4.281 4.470 -0.001 0.000 0.226 283 S C 2.393 176.791 174.600 -0.337 0.000 1.033 283 S CA 1.232 59.007 58.200 -0.709 0.000 1.011 283 S CB -1.103 61.723 63.200 -0.623 0.000 0.852 283 S HN 0.606 nan 8.310 nan 0.000 0.457 284 A N 1.278 124.006 122.820 -0.153 0.000 1.917 284 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 284 A C 2.348 179.905 177.584 -0.045 0.000 1.182 284 A CA 1.859 53.866 52.037 -0.049 0.000 0.633 284 A CB -0.962 18.072 19.000 0.057 0.000 0.819 284 A HN 0.376 nan 8.150 nan 0.000 0.448 285 V N -0.385 119.510 119.914 -0.033 0.000 2.427 285 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 285 V C 2.975 179.019 176.094 -0.084 0.000 1.051 285 V CA 1.736 64.019 62.300 -0.028 0.000 1.048 285 V CB -1.316 30.495 31.823 -0.020 0.000 0.666 285 V HN 0.609 nan 8.190 nan 0.000 0.456 286 A N 0.115 122.822 122.820 -0.188 0.000 1.898 286 A HA -0.277 4.043 4.320 -0.001 0.000 0.216 286 A C 2.227 179.744 177.584 -0.111 0.000 1.181 286 A CA 2.099 54.027 52.037 -0.181 0.000 0.620 286 A CB -0.488 18.309 19.000 -0.338 0.000 0.819 286 A HN 0.569 nan 8.150 nan 0.000 0.442 287 Q N 0.076 119.802 119.800 -0.123 0.000 2.020 287 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 287 Q C 2.237 178.198 176.000 -0.065 0.000 0.982 287 Q CA 2.218 57.962 55.803 -0.098 0.000 0.838 287 Q CB -0.377 28.301 28.738 -0.100 0.000 0.899 287 Q HN 0.594 nan 8.270 nan 0.000 0.423 288 R N -0.680 119.792 120.500 -0.047 0.000 2.091 288 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 288 R C 1.847 178.140 176.300 -0.012 0.000 1.136 288 R CA 1.536 57.624 56.100 -0.020 0.000 0.959 288 R CB -0.209 30.090 30.300 -0.001 0.000 0.856 288 R HN 0.350 nan 8.270 nan 0.000 0.437 289 L N -0.612 120.602 121.223 -0.014 0.000 2.313 289 L HA 0.141 4.480 4.340 -0.001 0.000 0.214 289 L C 1.369 178.233 176.870 -0.009 0.000 1.119 289 L CA 1.546 56.389 54.840 0.005 0.000 0.809 289 L CB -0.037 42.029 42.059 0.011 0.000 0.933 289 L HN 0.546 nan 8.230 nan 0.000 0.449 290 G N -1.594 107.187 108.800 -0.032 0.000 2.132 290 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.228 290 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.228 290 G C 0.836 175.713 174.900 -0.039 0.000 1.000 290 G CA 0.298 45.373 45.100 -0.041 0.000 0.693 290 G HN 0.135 nan 8.290 nan 0.000 0.515 291 V N -1.374 118.519 119.914 -0.034 0.000 2.446 291 V HA 0.268 4.388 4.120 -0.001 0.000 0.244 291 V C 0.785 176.911 176.094 0.054 0.000 1.039 291 V CA 1.967 64.251 62.300 -0.026 0.000 1.045 291 V CB 0.028 31.814 31.823 -0.061 0.000 0.681 291 V HN 0.651 nan 8.190 nan 0.000 0.459 292 Y N 1.110 121.342 120.300 -0.113 0.000 2.325 292 Y HA 0.441 4.991 4.550 -0.001 0.000 0.336 292 Y C 0.114 175.969 175.900 -0.075 0.000 1.130 292 Y CA -1.130 56.916 58.100 -0.089 0.000 1.264 292 Y CB 0.753 39.162 38.460 -0.085 0.000 1.128 292 Y HN 0.185 nan 8.280 nan 0.000 0.469 293 T N 0.284 114.609 114.554 -0.381 0.000 2.881 293 T HA 0.629 4.978 4.350 -0.001 0.000 0.278 293 T C 1.283 175.725 174.700 -0.430 0.000 0.982 293 T CA -0.159 61.753 62.100 -0.313 0.000 0.989 293 T CB 1.725 70.483 68.868 -0.184 0.000 1.058 293 T HN 0.691 nan 8.240 nan 0.000 0.529 294 A N 0.436 123.115 122.820 -0.236 0.000 2.067 294 A HA 0.003 4.322 4.320 -0.001 0.000 0.219 294 A C 2.252 179.777 177.584 -0.098 0.000 1.158 294 A CA 0.988 52.927 52.037 -0.163 0.000 0.661 294 A CB -0.763 18.170 19.000 -0.111 0.000 0.801 294 A HN 0.903 nan 8.150 nan 0.000 0.452 295 K N 0.008 120.341 120.400 -0.112 0.000 2.057 295 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 295 K C 1.237 177.809 176.600 -0.047 0.000 1.049 295 K CA 1.320 57.574 56.287 -0.056 0.000 0.931 295 K CB -0.276 32.187 32.500 -0.061 0.000 0.714 295 K HN 0.389 nan 8.250 nan 0.000 0.440 296 D N 0.484 120.788 120.400 -0.161 0.000 2.149 296 D HA -0.201 4.438 4.640 -0.001 0.000 0.198 296 D C 1.764 178.050 176.300 -0.024 0.000 0.990 296 D CA 1.132 55.034 54.000 -0.163 0.000 0.839 296 D CB -0.278 40.292 40.800 -0.383 0.000 0.948 296 D HN 0.211 nan 8.370 nan 0.000 0.460 297 Y N 1.652 121.892 120.300 -0.100 0.000 2.128 297 Y HA -0.258 4.292 4.550 -0.001 0.000 0.284 297 Y C 2.334 178.365 175.900 0.218 0.000 1.154 297 Y CA 1.989 60.214 58.100 0.208 0.000 1.149 297 Y CB -0.298 38.288 38.460 0.211 0.000 0.976 297 Y HN -0.041 nan 8.280 nan 0.000 0.505 298 A N 0.000 123.029 122.820 0.348 0.000 1.855 298 A HA -0.188 4.131 4.320 -0.001 0.000 0.215 298 A C 1.852 179.518 177.584 0.136 0.000 1.191 298 A CA 1.982 54.164 52.037 0.240 0.000 0.613 298 A CB -1.082 18.014 19.000 0.160 0.000 0.829 298 A HN 0.547 nan 8.150 nan 0.000 0.442 299 D N -0.043 120.406 120.400 0.081 0.000 2.133 299 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 299 D C 1.685 178.019 176.300 0.057 0.000 0.997 299 D CA 1.550 55.582 54.000 0.053 0.000 0.840 299 D CB -0.253 40.553 40.800 0.011 0.000 0.947 299 D HN 0.539 nan 8.370 nan 0.000 0.452 300 I N -0.220 120.341 120.570 -0.014 0.000 2.315 300 I HA -0.177 3.992 4.170 -0.001 0.000 0.248 300 I C 2.093 178.248 176.117 0.064 0.000 1.117 300 I CA 0.314 61.549 61.300 -0.107 0.000 1.404 300 I CB -0.067 37.597 38.000 -0.561 0.000 1.071 300 I HN 0.061 nan 8.210 nan 0.000 0.419 301 L N 1.017 122.331 121.223 0.152 0.000 2.017 301 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 301 L C 2.476 179.481 176.870 0.226 0.000 1.073 301 L CA 1.929 56.933 54.840 0.272 0.000 0.745 301 L CB -0.555 41.650 42.059 0.243 0.000 0.894 301 L HN 0.193 nan 8.230 nan 0.000 0.432 302 E N -1.384 118.912 120.200 0.161 0.000 2.085 302 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 302 E C 2.153 178.822 176.600 0.116 0.000 0.994 302 E CA 1.533 58.007 56.400 0.123 0.000 0.801 302 E CB -0.322 29.437 29.700 0.099 0.000 0.743 302 E HN 0.508 nan 8.360 nan 0.000 0.453 303 F N 1.051 120.993 119.950 -0.014 0.000 2.102 303 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 303 F C 1.803 177.526 175.800 -0.129 0.000 1.105 303 F CA 1.402 59.362 58.000 -0.066 0.000 1.239 303 F CB -0.224 38.719 39.000 -0.096 0.000 0.991 303 F HN -0.016 nan 8.300 nan 0.000 0.474 304 L N -0.427 120.700 121.223 -0.160 0.000 2.083 304 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 304 L C 2.391 179.104 176.870 -0.262 0.000 1.083 304 L CA 1.003 55.524 54.840 -0.532 0.000 0.752 304 L CB -0.944 40.868 42.059 -0.411 0.000 0.899 304 L HN 0.084 nan 8.230 nan 0.000 0.433 305 V N 0.236 120.239 119.914 0.148 0.000 2.295 305 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 305 V C 2.571 178.718 176.094 0.088 0.000 1.049 305 V CA 2.087 64.566 62.300 0.297 0.000 1.024 305 V CB -1.080 30.866 31.823 0.205 0.000 0.648 305 V HN 0.564 nan 8.190 nan 0.000 0.447 306 G N -0.863 107.899 108.800 -0.064 0.000 2.448 306 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 306 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 306 G C 1.741 176.512 174.900 -0.214 0.000 1.135 306 G CA 0.306 45.339 45.100 -0.113 0.000 0.784 306 G HN 0.267 nan 8.290 nan 0.000 0.543 307 R N -0.184 120.031 120.500 -0.474 0.000 2.073 307 R HA -0.027 4.313 4.340 -0.001 0.000 0.229 307 R C 1.777 177.980 176.300 -0.161 0.000 1.120 307 R CA 0.839 56.606 56.100 -0.555 0.000 0.967 307 R CB -0.372 29.235 30.300 -1.156 0.000 0.862 307 R HN 0.450 nan 8.270 nan 0.000 0.436 308 W N 1.663 122.941 121.300 -0.037 0.000 3.256 308 W HA 0.148 4.808 4.660 -0.001 0.000 0.269 308 W C 0.417 176.930 176.519 -0.011 0.000 1.310 308 W CA -0.320 57.085 57.345 0.099 0.000 1.673 308 W CB -0.035 29.643 29.460 0.363 0.000 1.115 308 W HN 0.037 nan 8.180 nan 0.000 0.686 309 K N -0.008 120.472 120.400 0.134 0.000 3.071 309 K HA -0.194 4.125 4.320 -0.001 0.000 0.262 309 K C 0.987 177.572 176.600 -0.025 0.000 0.977 309 K CA 0.676 56.984 56.287 0.036 0.000 0.721 309 K CB -1.933 30.578 32.500 0.018 0.000 1.293 309 K HN 0.116 nan 8.250 nan 0.000 0.475 310 V N 0.587 120.512 119.914 0.018 0.000 2.469 310 V HA -0.303 3.817 4.120 -0.001 0.000 0.251 310 V C 2.460 178.523 176.094 -0.052 0.000 1.064 310 V CA 2.432 64.689 62.300 -0.070 0.000 1.066 310 V CB -0.371 31.555 31.823 0.172 0.000 0.667 310 V HN 0.547 nan 8.190 nan 0.000 0.461 311 D N 0.579 120.974 120.400 -0.007 0.000 2.117 311 D HA -0.244 4.395 4.640 -0.001 0.000 0.198 311 D C 1.677 177.961 176.300 -0.026 0.000 0.982 311 D CA 1.110 55.104 54.000 -0.010 0.000 0.828 311 D CB -0.263 40.538 40.800 0.002 0.000 0.967 311 D HN 0.394 nan 8.370 nan 0.000 0.464 312 K N 0.192 120.572 120.400 -0.034 0.000 2.522 312 K HA 0.189 4.508 4.320 -0.001 0.000 0.194 312 K C 0.396 176.964 176.600 -0.053 0.000 1.026 312 K CA -0.179 56.087 56.287 -0.035 0.000 1.119 312 K CB 0.193 32.678 32.500 -0.025 0.000 0.856 312 K HN 0.248 nan 8.250 nan 0.000 0.513 313 L N 1.130 122.305 121.223 -0.079 0.000 2.350 313 L HA 0.186 4.525 4.340 -0.001 0.000 0.275 313 L C 0.655 177.491 176.870 -0.056 0.000 1.099 313 L CA -0.222 54.561 54.840 -0.095 0.000 0.808 313 L CB 1.153 43.113 42.059 -0.165 0.000 1.149 313 L HN 0.130 nan 8.230 nan 0.000 0.442 314 T N -2.508 112.020 114.554 -0.044 0.000 2.804 314 T HA 0.604 4.953 4.350 -0.001 0.000 0.290 314 T C 0.450 175.137 174.700 -0.022 0.000 1.099 314 T CA -0.241 61.842 62.100 -0.028 0.000 1.011 314 T CB 1.606 70.462 68.868 -0.021 0.000 1.291 314 T HN 0.898 nan 8.240 nan 0.000 0.523 315 G N 0.404 109.195 108.800 -0.016 0.000 2.272 315 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.280 315 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.280 315 G C -0.287 174.606 174.900 -0.012 0.000 1.067 315 G CA 0.291 45.383 45.100 -0.013 0.000 0.902 315 G HN 0.815 nan 8.290 nan 0.000 0.500 316 L N 0.441 121.657 121.223 -0.012 0.000 2.334 316 L HA 0.681 5.020 4.340 -0.001 0.000 0.272 316 L C 1.345 178.209 176.870 -0.010 0.000 1.020 316 L CA -0.550 54.284 54.840 -0.009 0.000 0.812 316 L CB 1.723 43.777 42.059 -0.008 0.000 1.264 316 L HN 0.403 nan 8.230 nan 0.000 0.439 317 S N 0.772 116.465 115.700 -0.011 0.000 2.626 317 S HA 0.284 4.753 4.470 -0.001 0.000 0.257 317 S C 1.205 175.798 174.600 -0.011 0.000 1.288 317 S CA -0.056 58.136 58.200 -0.012 0.000 0.980 317 S CB 1.093 64.283 63.200 -0.016 0.000 0.975 317 S HN 0.714 nan 8.310 nan 0.000 0.577 318 A N 0.658 123.471 122.820 -0.012 0.000 1.892 318 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 318 A C 2.069 179.646 177.584 -0.012 0.000 1.188 318 A CA 2.077 54.108 52.037 -0.010 0.000 0.631 318 A CB -1.361 17.633 19.000 -0.010 0.000 0.822 318 A HN 0.860 nan 8.150 nan 0.000 0.447 319 E N -0.435 119.754 120.200 -0.018 0.000 2.072 319 E HA -0.004 4.345 4.350 -0.001 0.000 0.191 319 E C 2.136 178.723 176.600 -0.022 0.000 0.985 319 E CA 1.073 57.457 56.400 -0.026 0.000 0.801 319 E CB -0.771 28.908 29.700 -0.035 0.000 0.750 319 E HN 0.545 nan 8.360 nan 0.000 0.452 320 G N 0.448 109.238 108.800 -0.015 0.000 2.432 320 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.219 320 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.219 320 G C 1.394 176.295 174.900 0.001 0.000 1.135 320 G CA 0.749 45.847 45.100 -0.005 0.000 0.767 320 G HN 0.257 nan 8.290 nan 0.000 0.550 321 Q N 0.031 119.830 119.800 -0.001 0.000 2.083 321 Q HA 0.034 4.374 4.340 -0.001 0.000 0.198 321 Q C 2.569 178.577 176.000 0.013 0.000 0.969 321 Q CA 1.087 56.892 55.803 0.004 0.000 0.838 321 Q CB -0.079 28.660 28.738 0.001 0.000 0.900 321 Q HN 0.389 nan 8.270 nan 0.000 0.436 322 K N 0.709 121.114 120.400 0.009 0.000 2.002 322 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 322 K C 2.195 178.818 176.600 0.038 0.000 1.048 322 K CA 1.257 57.556 56.287 0.020 0.000 0.930 322 K CB -0.276 32.222 32.500 -0.003 0.000 0.714 322 K HN 0.151 nan 8.250 nan 0.000 0.438 323 A N 1.571 124.392 122.820 0.002 0.000 1.865 323 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 323 A C 2.212 179.835 177.584 0.064 0.000 1.191 323 A CA 1.815 53.850 52.037 -0.003 0.000 0.623 323 A CB -0.775 18.212 19.000 -0.022 0.000 0.826 323 A HN 0.410 nan 8.150 nan 0.000 0.444 324 Q N -0.683 119.145 119.800 0.046 0.000 2.112 324 Q HA -0.309 4.030 4.340 -0.001 0.000 0.206 324 Q C 1.788 177.814 176.000 0.044 0.000 0.987 324 Q CA 2.354 58.180 55.803 0.039 0.000 0.858 324 Q CB -0.285 28.461 28.738 0.015 0.000 0.905 324 Q HN 0.680 nan 8.270 nan 0.000 0.420 325 D N -0.973 119.459 120.400 0.054 0.000 2.097 325 D HA -0.198 4.441 4.640 -0.001 0.000 0.197 325 D C 1.774 178.117 176.300 0.071 0.000 0.984 325 D CA 1.338 55.367 54.000 0.049 0.000 0.826 325 D CB -0.378 40.450 40.800 0.047 0.000 0.973 325 D HN 0.406 nan 8.370 nan 0.000 0.460 326 Y N 0.547 120.826 120.300 -0.035 0.000 2.114 326 Y HA -0.251 4.299 4.550 -0.001 0.000 0.282 326 Y C 2.125 177.984 175.900 -0.068 0.000 1.165 326 Y CA 1.695 59.772 58.100 -0.040 0.000 1.148 326 Y CB -0.573 37.865 38.460 -0.036 0.000 0.972 326 Y HN -0.079 nan 8.280 nan 0.000 0.504 327 V N -0.931 119.074 119.914 0.151 0.000 2.343 327 V HA -0.365 3.755 4.120 -0.001 0.000 0.247 327 V C 2.554 178.587 176.094 -0.101 0.000 1.051 327 V CA 1.943 64.204 62.300 -0.065 0.000 1.036 327 V CB -0.977 30.723 31.823 -0.205 0.000 0.654 327 V HN 0.666 nan 8.190 nan 0.000 0.451 328 C N -0.445 118.831 119.300 -0.040 0.000 2.435 328 C HA -0.054 4.405 4.460 -0.001 0.000 0.279 328 C C 2.762 177.729 174.990 -0.037 0.000 1.321 328 C CA 0.593 59.597 59.018 -0.023 0.000 1.752 328 C CB -1.175 26.563 27.740 -0.002 0.000 1.959 328 C HN 0.496 nan 8.230 nan 0.000 0.500 329 R N -0.262 120.199 120.500 -0.064 0.000 2.210 329 R HA 0.077 4.416 4.340 -0.001 0.000 0.203 329 R C 1.966 178.198 176.300 -0.112 0.000 1.010 329 R CA 0.345 56.399 56.100 -0.077 0.000 1.008 329 R CB -0.314 29.939 30.300 -0.077 0.000 0.923 329 R HN 0.361 nan 8.270 nan 0.000 0.469 330 L N 1.692 122.808 121.223 -0.178 0.000 1.989 330 L HA -0.123 4.217 4.340 -0.001 0.000 0.211 330 L C -0.965 175.869 176.870 -0.060 0.000 1.071 330 L CA 2.100 56.829 54.840 -0.184 0.000 0.749 330 L CB -0.890 41.009 42.059 -0.266 0.000 0.890 330 L HN 0.004 nan 8.230 nan 0.000 0.431 331 P HA -0.194 nan 4.420 nan 0.000 0.216 331 P C -1.418 175.898 177.300 0.028 0.000 1.167 331 P CA 2.505 65.629 63.100 0.041 0.000 0.914 331 P CB -1.272 30.458 31.700 0.051 0.000 0.793 332 P HA -0.100 nan 4.420 nan 0.000 0.221 332 P C 1.569 178.865 177.300 -0.007 0.000 1.150 332 P CA 1.412 64.514 63.100 0.003 0.000 0.800 332 P CB -0.155 31.543 31.700 -0.002 0.000 0.787 333 R N 0.312 120.799 120.500 -0.022 0.000 2.066 333 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 333 R C 2.503 178.791 176.300 -0.020 0.000 1.131 333 R CA 1.292 57.373 56.100 -0.033 0.000 0.955 333 R CB -0.720 29.540 30.300 -0.066 0.000 0.851 333 R HN 0.092 nan 8.270 nan 0.000 0.432 334 I N 0.139 120.706 120.570 -0.005 0.000 2.179 334 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 334 I C 2.769 178.895 176.117 0.015 0.000 1.088 334 I CA 1.196 62.505 61.300 0.015 0.000 1.357 334 I CB -0.367 37.680 38.000 0.078 0.000 1.051 334 I HN 0.246 nan 8.210 nan 0.000 0.409 335 R N 0.936 121.452 120.500 0.025 0.000 2.083 335 R HA -0.216 4.124 4.340 -0.001 0.000 0.237 335 R C 2.474 178.774 176.300 0.000 0.000 1.137 335 R CA 1.764 57.874 56.100 0.017 0.000 0.951 335 R CB -0.122 30.191 30.300 0.020 0.000 0.851 335 R HN 0.119 nan 8.270 nan 0.000 0.434 336 R N 0.045 120.543 120.500 -0.004 0.000 2.096 336 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 336 R C 2.138 178.431 176.300 -0.013 0.000 1.127 336 R CA 1.107 57.202 56.100 -0.009 0.000 0.968 336 R CB -0.399 29.895 30.300 -0.010 0.000 0.861 336 R HN 0.204 nan 8.270 nan 0.000 0.440 337 L N 0.538 121.752 121.223 -0.015 0.000 2.072 337 L HA -0.087 4.252 4.340 -0.001 0.000 0.205 337 L C 1.458 178.313 176.870 -0.025 0.000 1.079 337 L CA 1.864 56.692 54.840 -0.021 0.000 0.752 337 L CB -0.119 41.925 42.059 -0.025 0.000 0.906 337 L HN 0.115 nan 8.230 nan 0.000 0.436 338 E N -0.409 119.775 120.200 -0.027 0.000 2.166 338 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 338 E C 0.901 177.482 176.600 -0.032 0.000 0.967 338 E CA 0.251 56.630 56.400 -0.036 0.000 0.840 338 E CB -0.152 29.520 29.700 -0.046 0.000 0.795 338 E HN 0.573 nan 8.360 nan 0.000 0.470 339 E N 1.700 121.886 120.200 -0.024 0.000 2.778 339 E HA -0.038 4.312 4.350 -0.001 0.000 0.318 339 E C 0.283 176.871 176.600 -0.020 0.000 1.309 339 E CA 0.154 56.540 56.400 -0.023 0.000 1.419 339 E CB -0.263 29.427 29.700 -0.016 0.000 1.150 339 E HN -0.009 nan 8.360 nan 0.000 0.492 340 R N 1.036 121.523 120.500 -0.021 0.000 2.531 340 R HA 0.086 4.425 4.340 -0.001 0.000 0.093 340 R C -1.224 175.065 176.300 -0.018 0.000 0.512 340 R CA 0.195 56.284 56.100 -0.017 0.000 0.739 340 R CB -0.168 30.123 30.300 -0.014 0.000 0.992 340 R HN 0.178 nan 8.270 nan 0.000 0.573 341 A N 1.720 124.527 122.820 -0.022 0.000 2.415 341 A HA 0.214 4.534 4.320 -0.001 0.000 0.309 341 A C 0.762 178.336 177.584 -0.017 0.000 1.356 341 A CA -0.198 51.826 52.037 -0.021 0.000 0.998 341 A CB 0.640 19.624 19.000 -0.028 0.000 1.145 341 A HN 0.491 nan 8.150 nan 0.000 0.545 342 Q N 2.776 122.569 119.800 -0.012 0.000 2.322 342 Q HA 0.190 4.530 4.340 -0.001 0.000 0.250 342 Q C 1.421 177.418 176.000 -0.004 0.000 0.853 342 Q CA 1.127 56.925 55.803 -0.008 0.000 0.951 342 Q CB -0.438 28.296 28.738 -0.007 0.000 1.114 342 Q HN 0.550 nan 8.270 nan 0.000 0.523 343 G N 1.166 109.963 108.800 -0.005 0.000 2.545 343 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.222 343 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.222 343 G C 1.497 176.398 174.900 0.002 0.000 1.126 343 G CA 1.176 46.275 45.100 -0.002 0.000 0.754 343 G HN 0.348 nan 8.290 nan 0.000 0.583 344 R N -0.477 120.024 120.500 0.001 0.000 2.076 344 R HA 0.418 4.757 4.340 -0.001 0.000 0.203 344 R C 3.004 179.308 176.300 0.007 0.000 1.229 344 R CA 0.494 56.598 56.100 0.007 0.000 1.094 344 R CB -0.632 29.673 30.300 0.009 0.000 0.991 344 R HN 0.212 nan 8.270 nan 0.000 0.471 345 A N 2.268 125.088 122.820 -0.000 0.000 1.865 345 A HA -0.384 3.935 4.320 -0.001 0.000 0.244 345 A C 2.035 179.621 177.584 0.004 0.000 1.984 345 A CA 2.635 54.671 52.037 -0.002 0.000 0.785 345 A CB -0.698 18.296 19.000 -0.010 0.000 0.849 345 A HN 0.320 nan 8.150 nan 0.000 0.501 346 K N -1.152 119.249 120.400 0.003 0.000 2.166 346 K HA 0.009 4.328 4.320 -0.001 0.000 0.201 346 K C 1.487 178.092 176.600 0.009 0.000 1.052 346 K CA 0.996 57.286 56.287 0.006 0.000 0.969 346 K CB 0.009 32.511 32.500 0.003 0.000 0.761 346 K HN 0.645 nan 8.250 nan 0.000 0.459 347 E N 0.714 120.919 120.200 0.008 0.000 2.445 347 E HA 0.077 4.427 4.350 -0.001 0.000 0.189 347 E C -0.468 176.139 176.600 0.012 0.000 1.069 347 E CA -0.370 56.035 56.400 0.009 0.000 0.871 347 E CB 0.638 30.342 29.700 0.006 0.000 0.991 347 E HN 0.241 nan 8.360 nan 0.000 0.481 348 A N 3.722 126.551 122.820 0.016 0.000 2.492 348 A HA 0.155 4.474 4.320 -0.001 0.000 0.254 348 A C -1.895 175.701 177.584 0.021 0.000 1.091 348 A CA -1.117 50.933 52.037 0.022 0.000 0.768 348 A CB -0.071 18.948 19.000 0.031 0.000 1.028 348 A HN -0.012 nan 8.150 nan 0.000 0.498 349 P HA 0.142 nan 4.420 nan 0.000 0.274 349 P C -0.011 177.293 177.300 0.007 0.000 1.260 349 P CA -0.029 63.073 63.100 0.004 0.000 0.793 349 P CB 0.453 32.146 31.700 -0.010 0.000 1.048 350 T N 0.693 115.247 114.554 0.001 0.000 2.907 350 T HA 0.595 4.945 4.350 -0.001 0.000 0.284 350 T C 0.051 174.733 174.700 -0.029 0.000 1.004 350 T CA -0.191 61.917 62.100 0.012 0.000 1.063 350 T CB 0.229 69.110 68.868 0.022 0.000 0.992 350 T HN 0.456 nan 8.240 nan 0.000 0.483 351 M N 4.480 124.067 119.600 -0.022 0.000 2.421 351 M HA 0.526 5.005 4.480 -0.001 0.000 0.287 351 M C -2.881 173.349 176.300 -0.115 0.000 1.183 351 M CA -1.958 53.252 55.300 -0.151 0.000 0.916 351 M CB 2.757 35.152 32.600 -0.342 0.000 1.701 351 M HN 0.240 nan 8.290 nan 0.000 0.470 352 P HA 0.359 nan 4.420 nan 0.000 0.284 352 P C -1.621 175.495 177.300 -0.306 0.000 1.253 352 P CA -0.026 63.012 63.100 -0.103 0.000 0.800 352 P CB 0.581 32.228 31.700 -0.088 0.000 0.961 353 F N 0.646 120.537 119.950 -0.097 0.000 2.493 353 F HA 0.159 4.685 4.527 -0.001 0.000 0.329 353 F C 1.883 177.599 175.800 -0.140 0.000 1.126 353 F CA -0.218 57.664 58.000 -0.196 0.000 0.937 353 F CB 1.731 40.623 39.000 -0.181 0.000 1.146 353 F HN 0.271 nan 8.300 nan 0.000 0.442 354 S N 2.030 117.689 115.700 -0.069 0.000 2.419 354 S HA -0.182 4.288 4.470 -0.001 0.000 0.233 354 S C 1.564 176.209 174.600 0.075 0.000 1.016 354 S CA 0.672 58.866 58.200 -0.009 0.000 0.974 354 S CB -0.347 62.833 63.200 -0.034 0.000 0.786 354 S HN 0.705 nan 8.310 nan 0.000 0.492 355 W N 2.689 124.001 121.300 0.020 0.000 2.364 355 W HA 0.174 4.833 4.660 -0.002 0.000 0.281 355 W C 1.631 178.029 176.519 -0.201 0.000 1.219 355 W CA 0.089 57.391 57.345 -0.071 0.000 1.220 355 W CB -0.808 28.663 29.460 0.018 0.000 1.127 355 W HN 0.525 nan 8.180 nan 0.000 0.556 356 I N -5.033 115.600 120.570 0.105 0.000 3.531 356 I HA 0.294 4.463 4.170 -0.001 0.000 0.341 356 I C -0.325 175.857 176.117 0.108 0.000 1.550 356 I CA -0.782 60.532 61.300 0.023 0.000 1.087 356 I CB -1.000 37.095 38.000 0.159 0.000 1.408 356 I HN -0.267 nan 8.210 nan 0.000 0.484 357 F N 0.974 120.987 119.950 0.105 0.000 3.074 357 F HA -0.269 4.258 4.527 0.000 0.000 0.289 357 F C 0.632 176.463 175.800 0.052 0.000 0.863 357 F CA 1.153 59.190 58.000 0.062 0.000 1.121 357 F CB -2.430 36.589 39.000 0.031 0.000 1.169 357 F HN 0.578 nan 8.300 nan 0.000 0.570 358 D N -1.366 119.129 120.400 0.159 0.000 3.076 358 D HA -0.224 4.415 4.640 -0.001 0.000 0.218 358 D C 0.759 177.126 176.300 0.111 0.000 1.156 358 D CA 1.142 55.202 54.000 0.100 0.000 0.921 358 D CB -0.551 40.288 40.800 0.065 0.000 1.113 358 D HN 0.550 nan 8.370 nan 0.000 0.418 359 R N 0.166 120.761 120.500 0.158 0.000 2.679 359 R HA 0.344 4.684 4.340 -0.001 0.000 0.269 359 R C 0.815 177.205 176.300 0.150 0.000 1.076 359 R CA 0.092 56.276 56.100 0.139 0.000 1.160 359 R CB 0.659 31.051 30.300 0.153 0.000 1.054 359 R HN 0.174 nan 8.270 nan 0.000 0.507 360 Q N 0.834 120.707 119.800 0.122 0.000 2.309 360 Q HA 0.495 4.834 4.340 -0.001 0.000 0.264 360 Q C -0.735 175.354 176.000 0.148 0.000 1.008 360 Q CA -0.904 54.978 55.803 0.132 0.000 0.853 360 Q CB 2.439 31.216 28.738 0.066 0.000 1.314 360 Q HN 0.433 nan 8.270 nan 0.000 0.448 361 V N -1.812 118.222 119.914 0.200 0.000 3.040 361 V HA 0.567 4.687 4.120 -0.001 0.000 0.312 361 V C -0.700 175.487 176.094 0.154 0.000 1.115 361 V CA -1.232 61.166 62.300 0.164 0.000 0.998 361 V CB 1.910 33.822 31.823 0.148 0.000 1.042 361 V HN 0.698 nan 8.190 nan 0.000 0.433 362 K N 1.566 122.029 120.400 0.106 0.000 2.326 362 K HA 0.440 4.759 4.320 -0.001 0.000 0.275 362 K C -0.694 175.967 176.600 0.103 0.000 1.018 362 K CA -0.525 55.812 56.287 0.084 0.000 0.962 362 K CB 0.959 33.494 32.500 0.058 0.000 0.953 362 K HN 0.626 nan 8.250 nan 0.000 0.475 363 L N 0.000 121.278 121.223 0.091 0.000 2.949 363 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 363 L CA 0.000 54.903 54.840 0.105 0.000 0.813 363 L CB 0.000 42.118 42.059 0.098 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502