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 3pay_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX ScDSIREDLP RcELWLEFVF DYNXEYADAF DATA SEQUENCE NPQVKSVDVL VFDSDDKLLF TKSVKVAALV GGNRXSLTDE LDFGSYKVLT DATA SEQUENCE VGSLSDRFRL SDNAGNKLVP GTTTLQQVIV SLKRETGGVN FEFQHLYFGE DATA SEQUENCE VVEVDHLPSN TNHKIYPVNL IRDTNRFNLA LXGYEENKVD GTQYTFEIQA DATA SEQUENCE PENAVYSWEN EPTGQGPITY VPYYTGPXXX XDVVXSARLN TXRLLNRSGW DATA SEQUENCE DYKFIIRDAN TEAEVWSYNL XTLLSIARPV SRYDGTELPF QEYLDRQSEW DATA SEQUENCE NLVFTVVEKN GGGFLQIGIV VGTWIHWLHG XE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.865 174.900 -0.058 0.000 0.946 0 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 21 c N 0.981 119.430 118.600 -0.251 0.000 3.044 21 c HA 0.946 5.516 4.570 -0.000 0.000 0.315 21 c C -1.560 172.461 174.090 -0.114 0.000 1.320 21 c CA -0.501 55.689 56.329 -0.232 0.000 1.582 21 c CB 1.652 43.868 42.510 -0.490 0.000 2.039 21 c HN 0.489 nan 8.230 nan 0.000 0.466 22 D N -0.027 120.339 120.400 -0.056 0.000 2.548 22 D HA 0.263 4.903 4.640 -0.000 0.000 0.214 22 D C 0.335 176.631 176.300 -0.006 0.000 1.345 22 D CA -0.161 53.809 54.000 -0.050 0.000 0.945 22 D CB 2.186 42.958 40.800 -0.046 0.000 1.499 22 D HN 0.639 nan 8.370 nan 0.000 0.579 23 S N 2.214 117.906 115.700 -0.014 0.000 2.481 23 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 23 S C 1.783 176.411 174.600 0.046 0.000 0.996 23 S CA 0.521 58.762 58.200 0.069 0.000 0.942 23 S CB 0.325 63.623 63.200 0.164 0.000 0.768 23 S HN 0.526 nan 8.310 nan 0.000 0.520 24 I N 1.104 121.668 120.570 -0.011 0.000 2.522 24 I HA 0.005 4.175 4.170 -0.000 0.000 0.240 24 I C 1.382 177.502 176.117 0.006 0.000 1.078 24 I CA 0.129 61.426 61.300 -0.004 0.000 1.422 24 I CB -0.567 37.413 38.000 -0.035 0.000 1.188 24 I HN 0.093 nan 8.210 nan 0.000 0.442 25 R N 1.597 122.094 120.500 -0.005 0.000 2.643 25 R HA 0.430 4.770 4.340 -0.000 0.000 0.270 25 R C 0.913 177.221 176.300 0.014 0.000 1.061 25 R CA 0.440 56.540 56.100 0.001 0.000 1.107 25 R CB -0.764 29.531 30.300 -0.008 0.000 0.999 25 R HN 0.472 nan 8.270 nan 0.000 0.460 26 E N 0.216 120.425 120.200 0.015 0.000 2.299 26 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 26 E C 1.394 178.007 176.600 0.022 0.000 0.998 26 E CA 1.142 57.554 56.400 0.022 0.000 0.851 26 E CB -0.579 29.132 29.700 0.018 0.000 0.795 26 E HN 0.865 nan 8.360 nan 0.000 0.492 27 D N -0.235 120.174 120.400 0.015 0.000 2.144 27 D HA 0.035 4.675 4.640 -0.000 0.000 0.199 27 D C 0.652 176.964 176.300 0.020 0.000 0.984 27 D CA 0.651 54.660 54.000 0.014 0.000 0.834 27 D CB 0.075 40.878 40.800 0.006 0.000 0.955 27 D HN 0.407 nan 8.370 nan 0.000 0.465 28 L N 0.690 121.926 121.223 0.021 0.000 2.330 28 L HA 0.416 4.755 4.340 -0.000 0.000 0.271 28 L C -2.213 174.691 176.870 0.057 0.000 1.013 28 L CA -2.166 52.692 54.840 0.030 0.000 0.816 28 L CB 2.086 44.147 42.059 0.003 0.000 1.287 28 L HN -0.173 nan 8.230 nan 0.000 0.435 29 P HA 0.207 nan 4.420 nan 0.000 0.274 29 P C -0.599 176.803 177.300 0.170 0.000 1.246 29 P CA -0.517 62.673 63.100 0.150 0.000 0.795 29 P CB 0.468 32.303 31.700 0.225 0.000 1.006 30 R N 0.531 121.143 120.500 0.186 0.000 2.623 30 R HA 0.156 4.496 4.340 -0.000 0.000 0.271 30 R C 0.285 176.768 176.300 0.305 0.000 1.043 30 R CA -0.116 56.106 56.100 0.203 0.000 1.083 30 R CB -1.385 29.026 30.300 0.185 0.000 0.974 30 R HN 0.674 nan 8.270 nan 0.000 0.436 31 c N 2.951 121.713 118.600 0.271 0.000 2.651 31 c HA 0.186 4.756 4.570 -0.000 0.000 0.410 31 c C 0.427 174.808 174.090 0.485 0.000 1.372 31 c CA -0.263 56.257 56.329 0.318 0.000 1.707 31 c CB -1.095 41.551 42.510 0.226 0.000 2.501 31 c HN 0.834 nan 8.230 nan 0.000 0.598 32 E N 1.600 122.175 120.200 0.624 0.000 2.231 32 E HA 0.500 4.850 4.350 -0.000 0.000 0.277 32 E C -0.788 176.012 176.600 0.333 0.000 0.999 32 E CA -0.601 56.038 56.400 0.398 0.000 0.827 32 E CB 1.474 31.444 29.700 0.450 0.000 1.101 32 E HN 0.467 nan 8.360 nan 0.000 0.393 33 L N 4.025 125.254 121.223 0.010 0.000 2.342 33 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 33 L C -1.961 174.820 176.870 -0.149 0.000 0.997 33 L CA -0.205 54.638 54.840 0.005 0.000 0.838 33 L CB 0.402 42.324 42.059 -0.228 0.000 1.224 33 L HN 0.497 nan 8.230 nan 0.000 0.416 34 W N 4.851 126.179 121.300 0.047 0.000 2.799 34 W HA 0.726 5.386 4.660 -0.000 0.000 0.349 34 W C -1.139 175.370 176.519 -0.015 0.000 1.100 34 W CA -0.582 56.760 57.345 -0.006 0.000 1.174 34 W CB 1.678 31.117 29.460 -0.035 0.000 1.427 34 W HN 0.222 nan 8.180 nan 0.000 0.547 35 L N 1.774 123.079 121.223 0.136 0.000 2.341 35 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 35 L C -0.330 176.303 176.870 -0.394 0.000 1.005 35 L CA -0.894 53.826 54.840 -0.200 0.000 0.818 35 L CB 1.799 43.596 42.059 -0.436 0.000 1.259 35 L HN 0.425 nan 8.230 nan 0.000 0.418 36 E N 3.099 123.037 120.200 -0.437 0.000 2.145 36 E HA 0.396 4.745 4.350 -0.000 0.000 0.262 36 E C -1.446 174.819 176.600 -0.558 0.000 0.883 36 E CA -0.710 55.445 56.400 -0.408 0.000 0.748 36 E CB 0.979 30.555 29.700 -0.207 0.000 1.140 36 E HN 0.303 nan 8.360 nan 0.000 0.417 37 F N 3.391 123.116 119.950 -0.376 0.000 2.420 37 F HA 0.300 4.827 4.527 -0.000 0.000 0.352 37 F C 0.027 175.422 175.800 -0.674 0.000 1.108 37 F CA -0.515 57.123 58.000 -0.602 0.000 1.162 37 F CB 1.054 39.441 39.000 -1.021 0.000 1.118 37 F HN 0.107 nan 8.300 nan 0.000 0.510 38 V N 4.317 124.151 119.914 -0.133 0.000 2.656 38 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 38 V C -1.134 175.097 176.094 0.228 0.000 1.051 38 V CA -0.902 61.402 62.300 0.007 0.000 0.893 38 V CB 2.184 34.003 31.823 -0.007 0.000 0.999 38 V HN 0.539 nan 8.190 nan 0.000 0.426 39 F N 4.945 124.982 119.950 0.144 0.000 2.686 39 F HA 0.512 5.038 4.527 -0.000 0.000 0.365 39 F C 0.185 176.050 175.800 0.108 0.000 1.196 39 F CA -1.237 56.855 58.000 0.153 0.000 1.198 39 F CB 0.927 40.007 39.000 0.132 0.000 1.454 39 F HN 0.628 nan 8.300 nan 0.000 0.539 40 D N 1.364 121.560 120.400 -0.339 0.000 2.469 40 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 40 D C 0.061 176.154 176.300 -0.345 0.000 1.135 40 D CA 0.097 53.900 54.000 -0.327 0.000 0.834 40 D CB -0.657 40.078 40.800 -0.108 0.000 1.009 40 D HN 0.362 nan 8.370 nan 0.000 0.507 41 Y N 2.565 122.519 120.300 -0.576 0.000 2.830 41 Y HA 0.266 4.815 4.550 -0.000 0.000 0.371 41 Y C -0.395 175.224 175.900 -0.468 0.000 1.246 41 Y CA -0.870 57.013 58.100 -0.361 0.000 1.890 41 Y CB -0.924 37.470 38.460 -0.110 0.000 1.995 41 Y HN 0.050 nan 8.280 nan 0.000 0.430 45 Y N -0.854 119.343 120.300 -0.170 0.000 3.721 45 Y HA -0.178 4.372 4.550 -0.000 0.000 0.218 45 Y C 0.122 175.909 175.900 -0.188 0.000 1.188 45 Y CA 0.763 58.764 58.100 -0.166 0.000 1.607 45 Y CB -1.737 36.651 38.460 -0.121 0.000 1.496 45 Y HN 0.199 nan 8.280 nan 0.000 0.626 46 A N -0.491 122.256 122.820 -0.121 0.000 2.515 46 A HA 0.572 4.892 4.320 -0.000 0.000 0.298 46 A C -0.947 176.562 177.584 -0.125 0.000 1.059 46 A CA -0.710 51.261 52.037 -0.111 0.000 0.698 46 A CB 1.093 20.026 19.000 -0.112 0.000 1.289 46 A HN 0.094 nan 8.150 nan 0.000 0.404 47 D N 1.425 121.781 120.400 -0.072 0.000 2.434 47 D HA 0.415 5.055 4.640 -0.000 0.000 0.252 47 D C 0.636 176.950 176.300 0.024 0.000 1.185 47 D CA 1.210 55.194 54.000 -0.027 0.000 0.886 47 D CB 0.889 41.700 40.800 0.019 0.000 1.148 47 D HN 0.674 nan 8.370 nan 0.000 0.483 48 A N 4.069 126.940 122.820 0.084 0.000 2.616 48 A HA 0.123 4.443 4.320 -0.000 0.000 0.294 48 A C 1.197 178.932 177.584 0.251 0.000 1.091 48 A CA -0.571 51.559 52.037 0.154 0.000 0.971 48 A CB -0.635 18.456 19.000 0.151 0.000 1.222 48 A HN 0.608 nan 8.150 nan 0.000 0.521 49 F N 1.430 121.459 119.950 0.132 0.000 2.087 49 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 49 F C 0.964 176.753 175.800 -0.018 0.000 1.100 49 F CA 1.880 59.915 58.000 0.058 0.000 1.226 49 F CB 0.089 39.133 39.000 0.075 0.000 0.983 49 F HN 0.379 nan 8.300 nan 0.000 0.479 50 N N 0.845 119.562 118.700 0.028 0.000 2.422 50 N HA 0.169 4.909 4.740 -0.000 0.000 0.266 50 N C -2.308 173.186 175.510 -0.027 0.000 1.007 50 N CA -1.277 51.735 53.050 -0.063 0.000 0.941 50 N CB 1.397 39.901 38.487 0.028 0.000 1.115 50 N HN 0.044 nan 8.380 nan 0.000 0.492 51 P HA 0.208 nan 4.420 nan 0.000 0.290 51 P C 0.503 177.716 177.300 -0.143 0.000 1.519 51 P CA -0.078 62.957 63.100 -0.108 0.000 1.189 51 P CB 0.938 32.605 31.700 -0.055 0.000 1.569 52 Q N 0.109 119.815 119.800 -0.157 0.000 2.016 52 Q HA 0.014 4.353 4.340 -0.000 0.000 0.200 52 Q C 0.788 176.579 176.000 -0.348 0.000 0.978 52 Q CA 1.166 56.871 55.803 -0.163 0.000 0.833 52 Q CB -0.610 28.059 28.738 -0.116 0.000 0.895 52 Q HN 0.177 nan 8.270 nan 0.000 0.427 53 V N 2.645 122.142 119.914 -0.695 0.000 2.498 53 V HA 0.073 4.193 4.120 -0.000 0.000 0.279 53 V C 1.035 176.797 176.094 -0.553 0.000 1.048 53 V CA -0.100 61.704 62.300 -0.826 0.000 0.967 53 V CB 1.322 32.427 31.823 -1.197 0.000 0.988 53 V HN 0.144 nan 8.190 nan 0.000 0.473 54 K N 2.205 122.423 120.400 -0.303 0.000 2.335 54 K HA 0.223 4.543 4.320 -0.000 0.000 0.195 54 K C 0.645 177.145 176.600 -0.166 0.000 1.058 54 K CA 0.548 56.720 56.287 -0.193 0.000 0.988 54 K CB 0.629 33.079 32.500 -0.083 0.000 0.880 54 K HN 0.822 nan 8.250 nan 0.000 0.513 55 S N -0.539 115.061 115.700 -0.166 0.000 2.625 55 S HA 0.615 5.085 4.470 -0.000 0.000 0.271 55 S C -0.720 173.790 174.600 -0.150 0.000 1.161 55 S CA -0.878 57.247 58.200 -0.125 0.000 0.820 55 S CB 1.828 64.988 63.200 -0.066 0.000 1.137 55 S HN -0.049 nan 8.310 nan 0.000 0.470 56 V N -1.498 118.317 119.914 -0.165 0.000 2.709 56 V HA 0.831 4.951 4.120 -0.000 0.000 0.308 56 V C -1.888 174.123 176.094 -0.139 0.000 1.062 56 V CA -0.745 61.413 62.300 -0.236 0.000 0.901 56 V CB 1.571 33.024 31.823 -0.616 0.000 1.003 56 V HN 0.895 nan 8.190 nan 0.000 0.425 57 D N 2.906 123.247 120.400 -0.099 0.000 2.454 57 D HA 0.575 5.215 4.640 -0.000 0.000 0.247 57 D C -0.645 175.631 176.300 -0.040 0.000 1.129 57 D CA -0.131 53.840 54.000 -0.049 0.000 0.877 57 D CB 1.921 42.705 40.800 -0.027 0.000 1.082 57 D HN 0.588 nan 8.370 nan 0.000 0.537 58 V N 3.672 123.576 119.914 -0.017 0.000 2.333 58 V HA 0.291 4.411 4.120 -0.000 0.000 0.274 58 V C -0.283 175.749 176.094 -0.103 0.000 1.028 58 V CA -0.714 61.586 62.300 -0.000 0.000 0.851 58 V CB 0.700 32.578 31.823 0.092 0.000 1.000 58 V HN 0.390 nan 8.190 nan 0.000 0.456 59 L N 6.380 127.528 121.223 -0.126 0.000 2.265 59 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 59 L C -0.047 176.537 176.870 -0.476 0.000 1.058 59 L CA 0.237 54.889 54.840 -0.313 0.000 0.809 59 L CB 1.506 43.472 42.059 -0.155 0.000 1.179 59 L HN 0.384 nan 8.230 nan 0.000 0.429 60 V N 4.095 123.507 119.914 -0.837 0.000 2.398 60 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 60 V C -0.266 175.353 176.094 -0.792 0.000 1.026 60 V CA -0.559 61.282 62.300 -0.765 0.000 0.868 60 V CB 1.140 32.258 31.823 -1.174 0.000 0.982 60 V HN 0.360 nan 8.190 nan 0.000 0.443 61 F N 2.444 122.315 119.950 -0.131 0.000 2.507 61 F HA 0.582 5.109 4.527 -0.000 0.000 0.327 61 F C 0.445 176.296 175.800 0.085 0.000 1.068 61 F CA -1.017 56.959 58.000 -0.039 0.000 0.965 61 F CB 1.395 40.365 39.000 -0.050 0.000 1.192 61 F HN 0.663 nan 8.300 nan 0.000 0.476 62 D N -0.910 119.632 120.400 0.236 0.000 2.478 62 D HA 0.158 4.798 4.640 -0.000 0.000 0.269 62 D C 1.076 177.398 176.300 0.037 0.000 1.232 62 D CA -0.342 53.759 54.000 0.168 0.000 1.059 62 D CB 0.209 41.085 40.800 0.126 0.000 1.104 62 D HN 0.419 nan 8.370 nan 0.000 0.566 63 S N -1.415 114.232 115.700 -0.089 0.000 2.465 63 S HA -0.170 4.300 4.470 -0.000 0.000 0.241 63 S C 0.697 175.269 174.600 -0.047 0.000 1.000 63 S CA 0.802 58.945 58.200 -0.096 0.000 0.964 63 S CB -0.366 62.757 63.200 -0.129 0.000 0.763 63 S HN 0.490 nan 8.310 nan 0.000 0.512 64 D N 1.019 121.409 120.400 -0.017 0.000 2.340 64 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 64 D C -0.224 176.067 176.300 -0.014 0.000 1.081 64 D CA 0.195 54.186 54.000 -0.015 0.000 0.842 64 D CB 0.071 40.870 40.800 -0.001 0.000 0.934 64 D HN 0.182 nan 8.370 nan 0.000 0.511 65 D N -0.515 119.885 120.400 0.000 0.000 3.079 65 D HA -0.156 4.484 4.640 -0.000 0.000 0.214 65 D C 0.476 176.842 176.300 0.111 0.000 1.145 65 D CA 1.229 55.215 54.000 -0.023 0.000 0.958 65 D CB -1.570 39.124 40.800 -0.177 0.000 1.117 65 D HN 0.431 nan 8.370 nan 0.000 0.416 66 K N 0.411 120.900 120.400 0.148 0.000 2.234 66 K HA 0.535 4.855 4.320 -0.000 0.000 0.282 66 K C 0.220 176.948 176.600 0.213 0.000 1.039 66 K CA -0.568 55.821 56.287 0.170 0.000 0.928 66 K CB 0.705 33.254 32.500 0.083 0.000 1.039 66 K HN 0.174 nan 8.250 nan 0.000 0.470 67 L N 3.197 124.520 121.223 0.167 0.000 2.559 67 L HA 0.113 4.453 4.340 -0.000 0.000 0.274 67 L C 0.984 177.760 176.870 -0.156 0.000 1.205 67 L CA 0.205 54.911 54.840 -0.222 0.000 0.907 67 L CB -0.106 41.833 42.059 -0.201 0.000 1.153 67 L HN 0.830 nan 8.230 nan 0.000 0.490 68 L N 5.302 126.368 121.223 -0.262 0.000 2.185 68 L HA 0.275 4.615 4.340 -0.000 0.000 0.198 68 L C -0.036 176.854 176.870 0.034 0.000 1.079 68 L CA 0.389 55.189 54.840 -0.067 0.000 0.780 68 L CB -0.104 41.939 42.059 -0.026 0.000 0.955 68 L HN 0.743 nan 8.230 nan 0.000 0.462 69 F N -3.543 116.282 119.950 -0.208 0.000 2.817 69 F HA 0.583 5.110 4.527 -0.000 0.000 0.317 69 F C -1.162 174.519 175.800 -0.199 0.000 1.168 69 F CA -1.012 56.886 58.000 -0.171 0.000 0.911 69 F CB 1.169 40.088 39.000 -0.136 0.000 1.337 69 F HN -0.434 nan 8.300 nan 0.000 0.464 70 T N 1.117 115.720 114.554 0.082 0.000 2.848 70 T HA 0.417 4.767 4.350 -0.000 0.000 0.285 70 T C -1.386 173.406 174.700 0.153 0.000 0.995 70 T CA -0.791 61.312 62.100 0.005 0.000 0.970 70 T CB 1.654 70.501 68.868 -0.036 0.000 0.976 70 T HN 0.778 nan 8.240 nan 0.000 0.441 71 K N 2.390 122.870 120.400 0.133 0.000 2.473 71 K HA 0.440 4.760 4.320 -0.000 0.000 0.246 71 K C -0.660 175.968 176.600 0.047 0.000 1.011 71 K CA -0.415 55.945 56.287 0.123 0.000 0.984 71 K CB 0.523 33.136 32.500 0.189 0.000 1.250 71 K HN 0.501 nan 8.250 nan 0.000 0.454 72 S N 2.614 118.328 115.700 0.024 0.000 2.416 72 S HA 0.309 4.779 4.470 -0.000 0.000 0.287 72 S C -0.677 173.920 174.600 -0.005 0.000 1.139 72 S CA -0.598 57.602 58.200 0.000 0.000 1.058 72 S CB 1.123 64.325 63.200 0.003 0.000 0.967 72 S HN 0.341 nan 8.310 nan 0.000 0.495 73 V N 4.685 124.586 119.914 -0.020 0.000 2.760 73 V HA 0.367 4.487 4.120 -0.000 0.000 0.309 73 V C -0.418 175.656 176.094 -0.034 0.000 1.077 73 V CA -1.047 61.244 62.300 -0.014 0.000 0.910 73 V CB 2.176 34.003 31.823 0.008 0.000 1.008 73 V HN 0.622 nan 8.190 nan 0.000 0.424 74 K N 2.682 123.069 120.400 -0.022 0.000 2.322 74 K HA 0.278 4.598 4.320 -0.000 0.000 0.283 74 K C 1.177 177.763 176.600 -0.022 0.000 1.042 74 K CA -0.115 56.152 56.287 -0.033 0.000 0.958 74 K CB 1.793 34.279 32.500 -0.023 0.000 0.984 74 K HN 0.453 nan 8.250 nan 0.000 0.473 75 V N 2.727 122.610 119.914 -0.051 0.000 2.363 75 V HA -0.366 3.754 4.120 -0.000 0.000 0.254 75 V C 2.260 178.373 176.094 0.032 0.000 1.074 75 V CA 2.508 64.800 62.300 -0.013 0.000 1.069 75 V CB -0.778 30.965 31.823 -0.133 0.000 0.659 75 V HN 0.924 nan 8.190 nan 0.000 0.455 76 A N -0.437 122.387 122.820 0.007 0.000 2.032 76 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 76 A C 2.240 179.847 177.584 0.039 0.000 1.165 76 A CA 2.043 54.092 52.037 0.019 0.000 0.645 76 A CB -0.522 18.481 19.000 0.005 0.000 0.807 76 A HN 0.686 nan 8.150 nan 0.000 0.453 77 A N -1.117 121.729 122.820 0.043 0.000 2.218 77 A HA 0.461 4.781 4.320 -0.000 0.000 0.209 77 A C 0.795 178.435 177.584 0.094 0.000 1.168 77 A CA -0.180 51.890 52.037 0.055 0.000 0.804 77 A CB -0.211 18.811 19.000 0.038 0.000 0.834 77 A HN 0.411 nan 8.150 nan 0.000 0.482 78 L N 0.849 122.146 121.223 0.124 0.000 2.349 78 L HA 0.226 4.566 4.340 -0.000 0.000 0.275 78 L C -0.185 176.789 176.870 0.174 0.000 1.115 78 L CA -0.685 54.270 54.840 0.191 0.000 0.820 78 L CB 1.524 43.740 42.059 0.261 0.000 1.135 78 L HN -0.062 nan 8.230 nan 0.000 0.445 79 V N 3.248 123.289 119.914 0.212 0.000 2.485 79 V HA 0.097 4.217 4.120 -0.000 0.000 0.287 79 V C 1.257 177.395 176.094 0.073 0.000 1.022 79 V CA 1.206 63.596 62.300 0.149 0.000 1.067 79 V CB 0.425 32.378 31.823 0.218 0.000 0.967 79 V HN 1.122 nan 8.190 nan 0.000 0.479 80 G N 4.154 112.977 108.800 0.038 0.000 2.175 80 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.265 80 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.265 80 G C 1.157 176.098 174.900 0.069 0.000 0.979 80 G CA 0.618 45.730 45.100 0.020 0.000 0.663 80 G HN 2.297 nan 8.290 nan 0.000 0.533 81 G N -0.382 108.488 108.800 0.115 0.000 2.159 81 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.256 81 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.256 81 G C 0.641 175.736 174.900 0.325 0.000 0.977 81 G CA 1.300 46.506 45.100 0.177 0.000 0.652 81 G HN 2.185 nan 8.290 nan 0.000 0.531 82 N N -1.589 117.261 118.700 0.250 0.000 1.938 82 N HA 0.118 4.858 4.740 -0.000 0.000 0.225 82 N C 0.440 176.053 175.510 0.171 0.000 1.400 82 N CA -0.030 53.131 53.050 0.185 0.000 0.772 82 N CB 0.342 38.820 38.487 -0.015 0.000 1.124 82 N HN 0.526 nan 8.380 nan 0.000 0.513 86 L N 1.265 122.211 121.223 -0.461 0.000 3.135 86 L HA 0.217 4.557 4.340 -0.000 0.000 0.279 86 L C 1.787 178.426 176.870 -0.385 0.000 1.200 86 L CA -0.134 54.521 54.840 -0.307 0.000 1.016 86 L CB 0.123 42.055 42.059 -0.212 0.000 1.391 86 L HN 0.817 nan 8.230 nan 0.000 0.588 87 T N -0.263 114.028 114.554 -0.438 0.000 2.665 87 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 87 T C 1.151 175.711 174.700 -0.234 0.000 1.035 87 T CA 1.823 63.719 62.100 -0.340 0.000 1.151 87 T CB -0.084 68.636 68.868 -0.247 0.000 0.862 87 T HN 0.278 nan 8.240 nan 0.000 0.438 88 D N 0.404 120.669 120.400 -0.225 0.000 2.349 88 D HA 0.025 4.665 4.640 -0.000 0.000 0.215 88 D C 1.981 178.154 176.300 -0.212 0.000 1.016 88 D CA 0.338 54.231 54.000 -0.179 0.000 0.870 88 D CB 0.043 40.751 40.800 -0.154 0.000 0.917 88 D HN 0.421 nan 8.370 nan 0.000 0.524 89 E N 0.087 120.131 120.200 -0.260 0.000 2.276 89 E HA 0.128 4.478 4.350 -0.000 0.000 0.193 89 E C 0.787 177.238 176.600 -0.249 0.000 0.983 89 E CA 0.294 56.502 56.400 -0.321 0.000 0.861 89 E CB 1.157 30.660 29.700 -0.328 0.000 0.817 89 E HN 0.275 nan 8.360 nan 0.000 0.485 90 L N 0.936 122.016 121.223 -0.238 0.000 2.381 90 L HA 0.386 4.726 4.340 -0.000 0.000 0.268 90 L C 0.151 176.969 176.870 -0.086 0.000 0.997 90 L CA -0.674 54.034 54.840 -0.220 0.000 0.818 90 L CB 1.790 43.558 42.059 -0.486 0.000 1.310 90 L HN -0.071 nan 8.230 nan 0.000 0.416 91 D N 1.388 121.806 120.400 0.030 0.000 2.383 91 D HA 0.486 5.126 4.640 -0.000 0.000 0.248 91 D C -0.377 176.006 176.300 0.139 0.000 1.170 91 D CA -0.389 53.594 54.000 -0.028 0.000 0.977 91 D CB 0.548 41.371 40.800 0.040 0.000 1.120 91 D HN 0.261 nan 8.370 nan 0.000 0.481 92 F N 0.133 120.196 119.950 0.188 0.000 2.529 92 F HA 0.534 5.061 4.527 -0.000 0.000 0.365 92 F C 1.562 177.442 175.800 0.133 0.000 1.102 92 F CA 1.112 59.161 58.000 0.082 0.000 1.271 92 F CB 0.789 39.736 39.000 -0.089 0.000 1.120 92 F HN 0.795 nan 8.300 nan 0.000 0.579 93 G N 0.836 109.818 108.800 0.303 0.000 2.356 93 G HA2 0.326 4.286 3.960 -0.000 0.000 0.288 93 G HA3 0.326 4.286 3.960 -0.000 0.000 0.288 93 G C -1.733 173.068 174.900 -0.164 0.000 1.302 93 G CA -1.083 44.016 45.100 -0.002 0.000 0.887 93 G HN 0.550 nan 8.290 nan 0.000 0.521 94 S N -0.326 115.116 115.700 -0.430 0.000 2.451 94 S HA 0.839 5.309 4.470 -0.000 0.000 0.301 94 S C -1.284 172.943 174.600 -0.623 0.000 1.116 94 S CA -0.300 57.701 58.200 -0.332 0.000 1.093 94 S CB 1.022 64.132 63.200 -0.150 0.000 1.017 94 S HN 0.488 nan 8.310 nan 0.000 0.482 95 Y N 0.682 120.984 120.300 0.003 0.000 2.638 95 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 95 Y C -0.033 175.849 175.900 -0.030 0.000 1.084 95 Y CA -1.179 56.914 58.100 -0.011 0.000 1.068 95 Y CB 1.544 39.983 38.460 -0.036 0.000 1.294 95 Y HN 0.373 nan 8.280 nan 0.000 0.480 96 K N 1.141 121.654 120.400 0.188 0.000 2.345 96 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 96 K C -1.715 175.010 176.600 0.208 0.000 0.934 96 K CA -0.782 55.586 56.287 0.134 0.000 0.801 96 K CB 2.407 34.949 32.500 0.070 0.000 1.137 96 K HN 0.329 nan 8.250 nan 0.000 0.424 97 V N 4.419 124.400 119.914 0.111 0.000 2.409 97 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 97 V C -0.982 175.186 176.094 0.124 0.000 1.020 97 V CA -0.894 61.455 62.300 0.083 0.000 0.848 97 V CB 1.411 33.220 31.823 -0.023 0.000 0.990 97 V HN 0.536 nan 8.190 nan 0.000 0.430 98 L N 5.529 126.860 121.223 0.181 0.000 2.313 98 L HA 0.798 5.138 4.340 -0.000 0.000 0.283 98 L C 0.055 176.926 176.870 0.002 0.000 1.013 98 L CA 0.611 55.520 54.840 0.116 0.000 0.816 98 L CB 2.029 44.243 42.059 0.259 0.000 1.236 98 L HN 0.720 nan 8.230 nan 0.000 0.419 99 T N 3.966 118.449 114.554 -0.119 0.000 2.863 99 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 99 T C -1.004 173.534 174.700 -0.270 0.000 1.009 99 T CA -0.511 61.534 62.100 -0.092 0.000 0.989 99 T CB 1.820 70.748 68.868 0.100 0.000 1.004 99 T HN 0.299 nan 8.240 nan 0.000 0.455 100 V N 2.108 121.921 119.914 -0.168 0.000 2.443 100 V HA 0.707 4.827 4.120 -0.000 0.000 0.293 100 V C 0.559 176.617 176.094 -0.060 0.000 1.021 100 V CA -0.822 61.395 62.300 -0.138 0.000 0.848 100 V CB 1.671 33.437 31.823 -0.096 0.000 0.998 100 V HN 1.074 nan 8.190 nan 0.000 0.424 101 G N 1.771 110.578 108.800 0.012 0.000 2.348 101 G HA2 0.490 4.450 3.960 -0.000 0.000 0.312 101 G HA3 0.490 4.450 3.960 -0.000 0.000 0.312 101 G C 0.236 175.206 174.900 0.116 0.000 1.126 101 G CA -0.207 44.917 45.100 0.039 0.000 0.865 101 G HN 0.979 nan 8.290 nan 0.000 0.474 102 S N -0.806 114.919 115.700 0.042 0.000 3.628 102 S HA -0.204 4.265 4.470 -0.000 0.000 0.373 102 S C 0.344 174.975 174.600 0.052 0.000 0.968 102 S CA 0.227 58.466 58.200 0.066 0.000 1.215 102 S CB -1.171 62.139 63.200 0.182 0.000 0.912 102 S HN 0.937 nan 8.310 nan 0.000 0.495 103 L N 3.020 124.261 121.223 0.029 0.000 2.515 103 L HA 0.355 4.695 4.340 -0.000 0.000 0.281 103 L C 0.774 177.714 176.870 0.117 0.000 1.131 103 L CA 0.504 55.379 54.840 0.058 0.000 0.905 103 L CB 0.047 42.133 42.059 0.046 0.000 1.246 103 L HN 0.479 nan 8.230 nan 0.000 0.463 104 S N 1.717 117.545 115.700 0.213 0.000 2.707 104 S HA 0.281 4.750 4.470 -0.000 0.000 0.276 104 S C 0.870 175.579 174.600 0.183 0.000 1.179 104 S CA -0.130 58.191 58.200 0.202 0.000 0.992 104 S CB 0.951 64.303 63.200 0.253 0.000 1.030 104 S HN 0.691 nan 8.310 nan 0.000 0.554 105 D N -0.043 120.414 120.400 0.095 0.000 2.350 105 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 105 D C 1.296 177.582 176.300 -0.024 0.000 0.968 105 D CA 0.566 54.586 54.000 0.033 0.000 0.894 105 D CB -0.191 40.609 40.800 0.000 0.000 0.909 105 D HN 0.363 nan 8.370 nan 0.000 0.520 106 R N -0.754 119.721 120.500 -0.042 0.000 2.300 106 R HA 0.212 4.552 4.340 -0.000 0.000 0.199 106 R C -0.226 175.765 176.300 -0.514 0.000 0.920 106 R CA -0.016 55.925 56.100 -0.266 0.000 1.046 106 R CB -0.117 30.055 30.300 -0.213 0.000 0.984 106 R HN 0.230 nan 8.270 nan 0.000 0.493 107 F N -0.246 119.723 119.950 0.031 0.000 2.561 107 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 107 F C 0.393 176.216 175.800 0.038 0.000 1.065 107 F CA -1.030 56.989 58.000 0.031 0.000 0.934 107 F CB 1.704 40.718 39.000 0.023 0.000 1.215 107 F HN -0.365 nan 8.300 nan 0.000 0.471 108 R N 2.342 122.990 120.500 0.246 0.000 2.533 108 R HA 0.574 4.914 4.340 -0.000 0.000 0.288 108 R C -2.136 174.263 176.300 0.165 0.000 1.039 108 R CA -0.901 55.293 56.100 0.157 0.000 0.909 108 R CB 1.551 31.908 30.300 0.095 0.000 1.195 108 R HN 0.669 nan 8.270 nan 0.000 0.438 109 L N 3.968 125.274 121.223 0.138 0.000 2.265 109 L HA 0.516 4.855 4.340 -0.000 0.000 0.288 109 L C -0.768 176.168 176.870 0.110 0.000 1.058 109 L CA 0.673 55.592 54.840 0.132 0.000 0.809 109 L CB 1.225 43.350 42.059 0.110 0.000 1.179 109 L HN 0.877 nan 8.230 nan 0.000 0.429 110 S N 1.901 117.672 115.700 0.118 0.000 2.757 110 S HA 0.657 5.127 4.470 -0.000 0.000 0.285 110 S C -1.122 173.543 174.600 0.108 0.000 1.196 110 S CA -0.692 57.566 58.200 0.098 0.000 0.856 110 S CB 0.912 64.160 63.200 0.081 0.000 1.212 110 S HN 0.618 nan 8.310 nan 0.000 0.516 111 D N -0.104 120.350 120.400 0.089 0.000 2.423 111 D HA 0.283 4.923 4.640 -0.000 0.000 0.255 111 D C 0.948 177.297 176.300 0.082 0.000 1.174 111 D CA -0.537 53.517 54.000 0.090 0.000 1.008 111 D CB 0.020 40.864 40.800 0.073 0.000 1.101 111 D HN 0.550 nan 8.370 nan 0.000 0.516 112 N N -0.336 118.411 118.700 0.079 0.000 2.585 112 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 112 N C 1.051 176.589 175.510 0.048 0.000 1.102 112 N CA 1.111 54.202 53.050 0.068 0.000 0.920 112 N CB -0.504 38.024 38.487 0.068 0.000 0.963 112 N HN 0.470 nan 8.380 nan 0.000 0.447 113 A N -0.968 121.878 122.820 0.043 0.000 2.348 113 A HA 0.604 4.924 4.320 -0.000 0.000 0.224 113 A C 1.596 179.199 177.584 0.032 0.000 1.227 113 A CA 0.235 52.291 52.037 0.032 0.000 0.885 113 A CB -0.372 18.644 19.000 0.028 0.000 0.933 113 A HN 0.513 nan 8.150 nan 0.000 0.506 114 G N -0.415 108.410 108.800 0.041 0.000 2.175 114 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 114 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 114 G C -0.039 174.885 174.900 0.038 0.000 0.982 114 G CA 0.064 45.188 45.100 0.040 0.000 0.641 114 G HN 0.476 nan 8.290 nan 0.000 0.527 115 N N 0.808 119.531 118.700 0.039 0.000 2.513 115 N HA 0.261 5.001 4.740 -0.000 0.000 0.274 115 N C 0.470 176.006 175.510 0.043 0.000 1.189 115 N CA -0.170 52.902 53.050 0.036 0.000 0.975 115 N CB 0.646 39.153 38.487 0.033 0.000 1.157 115 N HN 0.294 nan 8.380 nan 0.000 0.465 116 K N 1.175 121.598 120.400 0.037 0.000 2.518 116 K HA 0.043 4.363 4.320 -0.000 0.000 0.276 116 K C 0.101 176.727 176.600 0.043 0.000 0.974 116 K CA 0.070 56.380 56.287 0.039 0.000 0.986 116 K CB 0.432 32.950 32.500 0.030 0.000 0.901 116 K HN 0.334 nan 8.250 nan 0.000 0.497 117 L N 3.032 124.284 121.223 0.048 0.000 2.513 117 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 117 L C -0.143 176.747 176.870 0.033 0.000 1.187 117 L CA -0.281 54.589 54.840 0.050 0.000 0.895 117 L CB 0.297 42.386 42.059 0.050 0.000 1.147 117 L HN 0.258 nan 8.230 nan 0.000 0.483 118 V N 5.495 125.430 119.914 0.036 0.000 2.313 118 V HA 0.249 4.369 4.120 -0.000 0.000 0.278 118 V C -2.085 174.021 176.094 0.021 0.000 1.017 118 V CA -1.824 60.492 62.300 0.026 0.000 0.823 118 V CB 1.174 33.014 31.823 0.028 0.000 1.010 118 V HN 0.600 nan 8.190 nan 0.000 0.443 119 P HA 0.264 nan 4.420 nan 0.000 0.267 119 P C 1.058 178.368 177.300 0.016 0.000 1.209 119 P CA 1.202 64.302 63.100 0.001 0.000 0.763 119 P CB 0.774 32.479 31.700 0.009 0.000 0.816 120 G N 2.257 111.069 108.800 0.021 0.000 2.234 120 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.235 120 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.235 120 G C 0.889 175.809 174.900 0.034 0.000 0.997 120 G CA 0.622 45.741 45.100 0.031 0.000 0.623 120 G HN 0.479 nan 8.290 nan 0.000 0.514 121 T N 0.435 115.011 114.554 0.036 0.000 3.182 121 T HA 0.234 4.583 4.350 -0.000 0.000 0.244 121 T C 1.140 175.871 174.700 0.051 0.000 0.981 121 T CA 1.114 63.236 62.100 0.037 0.000 1.182 121 T CB 0.032 68.918 68.868 0.030 0.000 1.043 121 T HN 0.376 nan 8.240 nan 0.000 0.424 122 T N 4.192 118.785 114.554 0.065 0.000 2.902 122 T HA 0.320 4.670 4.350 -0.000 0.000 0.301 122 T C 0.502 175.287 174.700 0.141 0.000 1.012 122 T CA -0.016 62.139 62.100 0.093 0.000 1.151 122 T CB 0.518 69.451 68.868 0.109 0.000 0.946 122 T HN 0.521 nan 8.240 nan 0.000 0.542 123 T N 1.269 115.875 114.554 0.086 0.000 2.934 123 T HA 0.398 4.747 4.350 -0.000 0.000 0.283 123 T C 1.317 175.975 174.700 -0.070 0.000 1.005 123 T CA -1.106 61.008 62.100 0.022 0.000 1.041 123 T CB 1.034 69.864 68.868 -0.063 0.000 1.042 123 T HN 0.276 nan 8.240 nan 0.000 0.505 124 L N 1.573 122.539 121.223 -0.428 0.000 1.978 124 L HA -0.140 4.200 4.340 -0.000 0.000 0.218 124 L C 2.508 179.049 176.870 -0.548 0.000 1.075 124 L CA 2.046 56.344 54.840 -0.902 0.000 0.767 124 L CB -1.290 40.047 42.059 -1.202 0.000 0.890 124 L HN 0.804 nan 8.230 nan 0.000 0.434 125 Q N -0.562 118.831 119.800 -0.678 0.000 2.368 125 Q HA -0.179 4.161 4.340 -0.000 0.000 0.210 125 Q C 2.067 178.009 176.000 -0.097 0.000 0.982 125 Q CA 1.467 56.879 55.803 -0.652 0.000 0.884 125 Q CB -0.265 28.168 28.738 -0.507 0.000 0.933 125 Q HN 0.689 nan 8.270 nan 0.000 0.460 126 Q N -0.834 118.936 119.800 -0.050 0.000 2.392 126 Q HA 0.123 4.463 4.340 -0.000 0.000 0.203 126 Q C -0.331 175.741 176.000 0.119 0.000 0.917 126 Q CA -0.133 55.701 55.803 0.051 0.000 0.939 126 Q CB 0.860 29.619 28.738 0.035 0.000 1.063 126 Q HN 0.116 nan 8.270 nan 0.000 0.516 127 V N 3.064 123.073 119.914 0.158 0.000 2.555 127 V HA 0.172 4.292 4.120 -0.000 0.000 0.286 127 V C 0.128 176.377 176.094 0.259 0.000 1.044 127 V CA 0.013 62.446 62.300 0.222 0.000 1.026 127 V CB 0.343 32.336 31.823 0.283 0.000 0.981 127 V HN 0.203 nan 8.190 nan 0.000 0.480 128 I N 2.640 123.343 120.570 0.220 0.000 2.828 128 I HA 0.818 4.988 4.170 -0.000 0.000 0.302 128 I C -1.007 175.245 176.117 0.226 0.000 1.101 128 I CA -1.011 60.420 61.300 0.219 0.000 1.031 128 I CB 2.505 40.598 38.000 0.154 0.000 1.231 128 I HN 0.221 nan 8.210 nan 0.000 0.427 129 V N 3.246 123.319 119.914 0.265 0.000 2.409 129 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 129 V C -0.027 176.242 176.094 0.292 0.000 1.020 129 V CA -0.230 62.237 62.300 0.278 0.000 0.848 129 V CB 1.174 33.179 31.823 0.303 0.000 0.990 129 V HN 0.852 nan 8.190 nan 0.000 0.430 130 S N 4.425 120.287 115.700 0.271 0.000 2.503 130 S HA 0.657 5.127 4.470 -0.000 0.000 0.301 130 S C -0.577 174.192 174.600 0.282 0.000 1.087 130 S CA -0.535 57.810 58.200 0.240 0.000 1.042 130 S CB 1.853 65.136 63.200 0.138 0.000 1.043 130 S HN 0.669 nan 8.310 nan 0.000 0.489 131 L N 3.661 125.016 121.223 0.220 0.000 2.361 131 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 131 L C -0.216 176.646 176.870 -0.013 0.000 1.113 131 L CA 0.235 55.048 54.840 -0.045 0.000 0.849 131 L CB -0.059 41.977 42.059 -0.038 0.000 1.155 131 L HN 0.494 nan 8.230 nan 0.000 0.452 132 K N 6.849 127.193 120.400 -0.093 0.000 2.383 132 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 132 K C -0.523 176.088 176.600 0.019 0.000 1.051 132 K CA -0.000 56.258 56.287 -0.048 0.000 0.974 132 K CB 0.313 32.746 32.500 -0.111 0.000 0.968 132 K HN 0.671 nan 8.250 nan 0.000 0.475 133 R N 1.213 121.751 120.500 0.064 0.000 2.680 133 R HA 0.335 4.675 4.340 -0.000 0.000 0.269 133 R C -0.938 175.410 176.300 0.080 0.000 1.026 133 R CA -1.022 55.173 56.100 0.159 0.000 0.889 133 R CB 0.983 31.434 30.300 0.253 0.000 1.241 133 R HN 0.306 nan 8.270 nan 0.000 0.463 134 E N 0.638 120.893 120.200 0.091 0.000 4.126 134 E HA 0.203 4.552 4.350 -0.000 0.000 0.314 134 E C -0.378 176.248 176.600 0.043 0.000 1.438 134 E CA -0.099 56.330 56.400 0.048 0.000 1.682 134 E CB 0.470 30.194 29.700 0.040 0.000 1.454 134 E HN 0.526 nan 8.360 nan 0.000 0.810 135 T N -1.193 113.376 114.554 0.025 0.000 2.913 135 T HA 0.541 4.891 4.350 -0.000 0.000 0.287 135 T C 0.181 174.886 174.700 0.008 0.000 1.008 135 T CA 0.455 62.559 62.100 0.007 0.000 1.067 135 T CB 0.175 69.041 68.868 -0.002 0.000 0.996 135 T HN 0.660 nan 8.240 nan 0.000 0.513 136 G N 1.852 110.643 108.800 -0.015 0.000 2.615 136 G HA2 0.105 4.064 3.960 -0.000 0.000 0.218 136 G HA3 0.105 4.064 3.960 -0.000 0.000 0.218 136 G C 0.211 175.087 174.900 -0.040 0.000 1.339 136 G CA -0.293 44.792 45.100 -0.024 0.000 0.884 136 G HN 1.162 nan 8.290 nan 0.000 0.559 137 G N -1.208 107.568 108.800 -0.040 0.000 2.441 137 G HA2 0.562 4.522 3.960 -0.000 0.000 0.243 137 G HA3 0.562 4.522 3.960 -0.000 0.000 0.243 137 G C 0.350 175.225 174.900 -0.041 0.000 1.281 137 G CA 0.407 45.468 45.100 -0.065 0.000 0.854 137 G HN 1.444 nan 8.290 nan 0.000 0.560 138 V N 3.510 123.358 119.914 -0.110 0.000 2.381 138 V HA 0.035 4.155 4.120 -0.000 0.000 0.257 138 V C 0.518 176.547 176.094 -0.108 0.000 1.057 138 V CA -0.206 61.998 62.300 -0.159 0.000 1.013 138 V CB 0.263 31.996 31.823 -0.151 0.000 1.069 138 V HN 0.880 nan 8.190 nan 0.000 0.484 139 N N 4.551 123.232 118.700 -0.033 0.000 2.338 139 N HA 0.150 4.890 4.740 -0.000 0.000 0.251 139 N C -0.602 175.034 175.510 0.209 0.000 1.199 139 N CA -0.411 52.695 53.050 0.093 0.000 0.879 139 N CB 0.327 38.884 38.487 0.118 0.000 1.159 139 N HN 0.483 nan 8.380 nan 0.000 0.514 140 F N -1.291 118.767 119.950 0.181 0.000 2.611 140 F HA 0.689 5.216 4.527 -0.000 0.000 0.324 140 F C 0.032 175.810 175.800 -0.036 0.000 1.061 140 F CA -1.581 56.483 58.000 0.107 0.000 0.954 140 F CB 1.103 40.145 39.000 0.070 0.000 1.301 140 F HN -0.116 nan 8.300 nan 0.000 0.482 141 E N 1.532 121.689 120.200 -0.071 0.000 2.216 141 E HA 0.483 4.833 4.350 -0.000 0.000 0.279 141 E C -1.752 174.805 176.600 -0.071 0.000 0.997 141 E CA -0.796 55.247 56.400 -0.596 0.000 0.817 141 E CB 1.131 30.138 29.700 -1.154 0.000 1.096 141 E HN 0.553 nan 8.360 nan 0.000 0.393 142 F N 0.508 120.438 119.950 -0.034 0.000 2.563 142 F HA 0.423 4.950 4.527 -0.000 0.000 0.316 142 F C -0.222 175.595 175.800 0.029 0.000 1.076 142 F CA -1.236 56.817 58.000 0.089 0.000 0.921 142 F CB 0.660 39.770 39.000 0.184 0.000 1.209 142 F HN 0.284 nan 8.300 nan 0.000 0.462 143 Q N 2.050 122.041 119.800 0.317 0.000 2.421 143 Q HA 0.108 4.448 4.340 -0.000 0.000 0.255 143 Q C -0.279 175.851 176.000 0.216 0.000 1.013 143 Q CA -0.394 55.507 55.803 0.164 0.000 0.895 143 Q CB 0.361 29.191 28.738 0.153 0.000 1.271 143 Q HN 0.543 nan 8.270 nan 0.000 0.460 144 H N 1.097 120.233 119.070 0.109 0.000 3.038 144 H HA -0.009 4.547 4.556 -0.000 0.000 0.338 144 H C -0.519 174.634 175.328 -0.292 0.000 1.041 144 H CA 0.414 56.403 56.048 -0.100 0.000 1.394 144 H CB 0.323 29.922 29.762 -0.270 0.000 1.357 144 H HN 0.295 nan 8.280 nan 0.000 0.600 145 L N 4.596 125.598 121.223 -0.368 0.000 2.341 145 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 145 L C -1.395 175.098 176.870 -0.628 0.000 1.005 145 L CA -0.546 53.987 54.840 -0.511 0.000 0.818 145 L CB 0.821 42.377 42.059 -0.837 0.000 1.259 145 L HN 0.374 nan 8.230 nan 0.000 0.418 146 Y N 4.565 124.771 120.300 -0.157 0.000 2.377 146 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 146 Y C -0.784 175.121 175.900 0.008 0.000 1.011 146 Y CA -0.379 57.663 58.100 -0.097 0.000 1.093 146 Y CB 1.712 40.082 38.460 -0.150 0.000 1.201 146 Y HN 0.480 nan 8.280 nan 0.000 0.455 147 F N 1.550 121.526 119.950 0.044 0.000 2.507 147 F HA 0.755 5.282 4.527 -0.000 0.000 0.325 147 F C 0.035 175.887 175.800 0.086 0.000 1.116 147 F CA -0.929 57.089 58.000 0.030 0.000 0.930 147 F CB 1.718 40.690 39.000 -0.048 0.000 1.146 147 F HN 0.562 nan 8.300 nan 0.000 0.447 148 G N 5.346 114.089 108.800 -0.096 0.000 2.588 148 G HA2 0.319 4.279 3.960 -0.000 0.000 0.312 148 G HA3 0.319 4.279 3.960 -0.000 0.000 0.312 148 G C -0.856 174.043 174.900 -0.002 0.000 1.257 148 G CA -0.504 44.622 45.100 0.044 0.000 0.994 148 G HN 0.652 nan 8.290 nan 0.000 0.498 149 E N 0.881 121.218 120.200 0.228 0.000 2.436 149 E HA 0.031 4.381 4.350 -0.000 0.000 0.262 149 E C 0.453 177.147 176.600 0.157 0.000 1.063 149 E CA -0.203 56.354 56.400 0.261 0.000 0.944 149 E CB 1.340 31.151 29.700 0.186 0.000 0.950 149 E HN 0.226 nan 8.360 nan 0.000 0.444 150 V N 2.763 122.796 119.914 0.198 0.000 2.625 150 V HA -0.090 4.030 4.120 -0.000 0.000 0.305 150 V C 0.120 176.278 176.094 0.107 0.000 1.055 150 V CA 0.550 62.951 62.300 0.169 0.000 1.209 150 V CB 0.262 32.232 31.823 0.245 0.000 0.877 150 V HN 0.304 nan 8.190 nan 0.000 0.489 151 V N 5.547 125.495 119.914 0.057 0.000 2.384 151 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 151 V C 0.164 176.220 176.094 -0.062 0.000 1.020 151 V CA -0.796 61.504 62.300 -0.001 0.000 0.850 151 V CB 1.595 33.401 31.823 -0.029 0.000 0.987 151 V HN 0.901 nan 8.190 nan 0.000 0.436 152 E N 3.437 123.602 120.200 -0.058 0.000 2.166 152 E HA 0.337 4.687 4.350 -0.000 0.000 0.279 152 E C -0.343 176.101 176.600 -0.260 0.000 1.095 152 E CA -0.183 56.171 56.400 -0.077 0.000 0.888 152 E CB 1.505 31.204 29.700 -0.003 0.000 1.041 152 E HN 0.632 nan 8.360 nan 0.000 0.414 153 V N 0.806 120.543 119.914 -0.296 0.000 2.459 153 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 153 V C -0.631 175.448 176.094 -0.026 0.000 1.029 153 V CA -0.853 61.108 62.300 -0.564 0.000 0.874 153 V CB 1.987 33.431 31.823 -0.631 0.000 0.985 153 V HN 0.439 nan 8.190 nan 0.000 0.438 154 D N 3.059 123.558 120.400 0.165 0.000 2.408 154 D HA 0.328 4.968 4.640 -0.000 0.000 0.243 154 D C -1.345 175.204 176.300 0.414 0.000 1.075 154 D CA -0.135 54.026 54.000 0.268 0.000 0.832 154 D CB 1.868 42.799 40.800 0.219 0.000 1.162 154 D HN 0.895 nan 8.370 nan 0.000 0.515 155 H N 2.694 121.949 119.070 0.309 0.000 2.595 155 H HA 0.462 5.018 4.556 -0.000 0.000 0.313 155 H C -1.368 174.217 175.328 0.427 0.000 1.023 155 H CA -0.334 55.938 56.048 0.373 0.000 1.218 155 H CB 0.347 30.334 29.762 0.375 0.000 1.403 155 H HN 0.164 nan 8.280 nan 0.000 0.477 156 L N 7.824 129.157 121.223 0.184 0.000 2.342 156 L HA 0.420 4.760 4.340 -0.000 0.000 0.271 156 L C -1.496 175.130 176.870 -0.407 0.000 1.008 156 L CA -1.748 53.039 54.840 -0.088 0.000 0.818 156 L CB 2.144 44.178 42.059 -0.041 0.000 1.296 156 L HN 0.528 nan 8.230 nan 0.000 0.427 157 P HA 0.110 nan 4.420 nan 0.000 0.220 157 P C 0.135 177.206 177.300 -0.383 0.000 1.154 157 P CA 0.796 63.306 63.100 -0.982 0.000 0.830 157 P CB 0.525 31.482 31.700 -1.238 0.000 0.803 158 S N -0.925 114.608 115.700 -0.279 0.000 2.685 158 S HA 0.573 5.043 4.470 -0.000 0.000 0.282 158 S C 0.133 174.663 174.600 -0.117 0.000 1.159 158 S CA -0.253 57.849 58.200 -0.163 0.000 0.833 158 S CB 0.352 63.466 63.200 -0.143 0.000 1.151 158 S HN -0.031 nan 8.310 nan 0.000 0.485 159 N N -0.132 118.518 118.700 -0.085 0.000 2.727 159 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 159 N C -0.157 175.321 175.510 -0.053 0.000 1.048 159 N CA 1.661 54.674 53.050 -0.061 0.000 0.714 159 N CB -1.190 37.264 38.487 -0.054 0.000 0.959 159 N HN 1.068 nan 8.380 nan 0.000 0.544 160 T N -1.312 113.205 114.554 -0.061 0.000 2.618 160 T HA 0.612 4.962 4.350 -0.000 0.000 0.293 160 T C -1.422 173.235 174.700 -0.072 0.000 1.093 160 T CA -0.615 61.457 62.100 -0.046 0.000 1.061 160 T CB 0.827 69.680 68.868 -0.025 0.000 1.498 160 T HN 0.220 nan 8.240 nan 0.000 0.494 161 N N 0.381 119.044 118.700 -0.062 0.000 2.509 161 N HA 0.377 5.117 4.740 -0.000 0.000 0.280 161 N C -1.287 174.184 175.510 -0.065 0.000 1.306 161 N CA -0.655 52.335 53.050 -0.099 0.000 0.782 161 N CB 0.840 39.300 38.487 -0.046 0.000 1.493 161 N HN 0.597 nan 8.380 nan 0.000 0.498 162 H N 1.028 120.140 119.070 0.070 0.000 3.046 162 H HA 0.039 4.595 4.556 -0.000 0.000 0.303 162 H C 0.083 175.458 175.328 0.079 0.000 1.002 162 H CA 0.491 56.610 56.048 0.119 0.000 1.460 162 H CB 0.503 30.342 29.762 0.128 0.000 1.493 162 H HN 0.034 nan 8.280 nan 0.000 0.559 163 K N 4.800 125.334 120.400 0.225 0.000 2.312 163 K HA 0.285 4.605 4.320 -0.000 0.000 0.287 163 K C 0.395 177.042 176.600 0.077 0.000 1.062 163 K CA -0.274 56.036 56.287 0.038 0.000 0.934 163 K CB 0.861 33.434 32.500 0.122 0.000 1.027 163 K HN 0.522 nan 8.250 nan 0.000 0.478 164 I N 4.427 124.936 120.570 -0.102 0.000 2.502 164 I HA 0.160 4.329 4.170 -0.000 0.000 0.276 164 I C -0.749 175.277 176.117 -0.151 0.000 1.057 164 I CA -0.861 60.417 61.300 -0.036 0.000 1.163 164 I CB 0.393 38.352 38.000 -0.067 0.000 1.288 164 I HN 0.363 nan 8.210 nan 0.000 0.479 165 Y N 6.510 126.813 120.300 0.005 0.000 2.365 165 Y HA 0.304 4.854 4.550 -0.000 0.000 0.340 165 Y C -2.044 173.794 175.900 -0.104 0.000 1.016 165 Y CA -2.395 55.685 58.100 -0.033 0.000 1.196 165 Y CB 0.540 38.988 38.460 -0.021 0.000 1.167 165 Y HN 0.346 nan 8.280 nan 0.000 0.509 166 P HA 0.065 nan 4.420 nan 0.000 0.271 166 P C -0.815 176.469 177.300 -0.025 0.000 1.220 166 P CA -0.068 63.014 63.100 -0.031 0.000 0.768 166 P CB 0.836 32.528 31.700 -0.012 0.000 0.848 167 V N 4.270 124.120 119.914 -0.106 0.000 2.250 167 V HA 0.204 4.324 4.120 -0.000 0.000 0.268 167 V C 0.395 176.513 176.094 0.040 0.000 1.043 167 V CA -0.583 61.694 62.300 -0.039 0.000 0.814 167 V CB 0.235 32.005 31.823 -0.090 0.000 1.072 167 V HN 0.558 nan 8.190 nan 0.000 0.451 168 N N 5.048 123.782 118.700 0.056 0.000 2.406 168 N HA 0.351 5.091 4.740 -0.000 0.000 0.251 168 N C -0.625 174.971 175.510 0.144 0.000 1.069 168 N CA -0.274 52.825 53.050 0.081 0.000 0.947 168 N CB 1.068 39.573 38.487 0.030 0.000 1.111 168 N HN 0.535 nan 8.380 nan 0.000 0.497 169 L N 3.740 125.118 121.223 0.258 0.000 2.375 169 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 169 L C 0.625 177.765 176.870 0.450 0.000 1.107 169 L CA -0.501 54.550 54.840 0.352 0.000 0.806 169 L CB 1.332 43.639 42.059 0.414 0.000 1.146 169 L HN 0.390 nan 8.230 nan 0.000 0.447 170 I N 2.740 123.532 120.570 0.369 0.000 2.441 170 I HA 0.325 4.495 4.170 -0.000 0.000 0.295 170 I C -0.090 176.196 176.117 0.281 0.000 0.994 170 I CA -0.700 60.813 61.300 0.355 0.000 1.144 170 I CB 1.485 39.581 38.000 0.160 0.000 1.314 170 I HN 0.644 nan 8.210 nan 0.000 0.445 171 R N 5.807 126.460 120.500 0.255 0.000 2.210 171 R HA 0.143 4.483 4.340 -0.000 0.000 0.338 171 R C -0.284 175.937 176.300 -0.132 0.000 1.062 171 R CA -0.377 55.609 56.100 -0.190 0.000 0.902 171 R CB 0.617 30.711 30.300 -0.343 0.000 1.050 171 R HN 0.638 nan 8.270 nan 0.000 0.461 172 D N 1.813 122.083 120.400 -0.217 0.000 2.347 172 D HA -0.039 4.601 4.640 -0.000 0.000 0.215 172 D C 0.266 176.502 176.300 -0.106 0.000 0.976 172 D CA 0.964 54.836 54.000 -0.213 0.000 0.884 172 D CB 0.463 41.034 40.800 -0.380 0.000 0.915 172 D HN 0.604 nan 8.370 nan 0.000 0.526 173 T N -1.291 113.254 114.554 -0.015 0.000 2.895 173 T HA 0.552 4.902 4.350 -0.000 0.000 0.283 173 T C -0.118 174.763 174.700 0.302 0.000 1.014 173 T CA -0.995 61.243 62.100 0.229 0.000 1.037 173 T CB 2.066 71.163 68.868 0.382 0.000 1.006 173 T HN -0.197 nan 8.240 nan 0.000 0.468 174 N N 1.474 120.371 118.700 0.329 0.000 2.249 174 N HA 0.348 5.088 4.740 -0.000 0.000 0.296 174 N C -1.024 174.667 175.510 0.302 0.000 1.051 174 N CA -0.776 52.480 53.050 0.342 0.000 0.815 174 N CB 2.852 41.569 38.487 0.383 0.000 1.487 174 N HN 0.505 nan 8.380 nan 0.000 0.475 175 R N 1.215 121.848 120.500 0.222 0.000 2.294 175 R HA 0.444 4.784 4.340 -0.000 0.000 0.319 175 R C -0.873 175.476 176.300 0.083 0.000 0.984 175 R CA -0.409 55.795 56.100 0.173 0.000 0.861 175 R CB 1.016 31.387 30.300 0.118 0.000 1.104 175 R HN 0.383 nan 8.270 nan 0.000 0.451 176 F N 1.861 121.932 119.950 0.202 0.000 2.402 176 F HA 0.306 4.833 4.527 -0.000 0.000 0.355 176 F C 0.355 176.246 175.800 0.152 0.000 1.123 176 F CA -0.759 57.366 58.000 0.209 0.000 1.021 176 F CB 1.376 40.490 39.000 0.189 0.000 1.160 176 F HN 0.284 nan 8.300 nan 0.000 0.451 177 N N 6.215 125.063 118.700 0.247 0.000 2.439 177 N HA 0.442 5.182 4.740 -0.000 0.000 0.249 177 N C -1.021 174.615 175.510 0.210 0.000 1.003 177 N CA -0.211 52.950 53.050 0.187 0.000 0.942 177 N CB 1.584 40.134 38.487 0.106 0.000 1.115 177 N HN 0.472 nan 8.380 nan 0.000 0.505 178 L N 1.344 122.723 121.223 0.260 0.000 2.342 178 L HA 0.858 5.197 4.340 -0.000 0.000 0.271 178 L C -0.113 176.982 176.870 0.375 0.000 1.008 178 L CA -0.925 54.080 54.840 0.273 0.000 0.818 178 L CB 1.902 44.160 42.059 0.332 0.000 1.296 178 L HN 0.398 nan 8.230 nan 0.000 0.427 179 A N 2.246 125.290 122.820 0.375 0.000 2.549 179 A HA 0.811 5.131 4.320 -0.000 0.000 0.297 179 A C -1.639 176.252 177.584 0.511 0.000 1.061 179 A CA -0.361 51.916 52.037 0.400 0.000 0.690 179 A CB 2.061 21.173 19.000 0.187 0.000 1.287 179 A HN 0.510 nan 8.150 nan 0.000 0.402 183 Y N 2.674 123.009 120.300 0.057 0.000 2.496 183 Y HA 0.360 4.910 4.550 -0.000 0.000 0.334 183 Y C 1.438 177.386 175.900 0.079 0.000 1.080 183 Y CA 1.261 59.419 58.100 0.096 0.000 1.355 183 Y CB 0.128 38.695 38.460 0.178 0.000 1.193 183 Y HN 1.022 nan 8.280 nan 0.000 0.523 184 E N 2.207 122.129 120.200 -0.463 0.000 3.247 184 E HA -0.406 3.943 4.350 -0.000 0.000 0.424 184 E C 0.275 176.787 176.600 -0.148 0.000 1.544 184 E CA 1.940 58.108 56.400 -0.387 0.000 1.208 184 E CB -0.774 28.606 29.700 -0.534 0.000 1.473 184 E HN 0.668 nan 8.360 nan 0.000 0.472 185 E N 1.224 121.364 120.200 -0.100 0.000 2.548 185 E HA 0.206 4.556 4.350 -0.000 0.000 0.206 185 E C -0.834 175.769 176.600 0.004 0.000 1.005 185 E CA -0.034 56.345 56.400 -0.035 0.000 0.951 185 E CB 0.192 29.874 29.700 -0.030 0.000 1.035 185 E HN 0.179 nan 8.360 nan 0.000 0.470 186 N N 1.815 120.530 118.700 0.025 0.000 2.416 186 N HA 0.042 4.782 4.740 -0.000 0.000 0.265 186 N C 0.050 175.604 175.510 0.073 0.000 1.195 186 N CA 0.216 53.307 53.050 0.068 0.000 0.943 186 N CB 0.729 39.287 38.487 0.119 0.000 1.115 186 N HN 0.097 nan 8.380 nan 0.000 0.481 187 K N 1.218 121.659 120.400 0.067 0.000 2.350 187 K HA 0.541 4.861 4.320 -0.000 0.000 0.279 187 K C 0.034 176.694 176.600 0.100 0.000 1.027 187 K CA -0.353 55.976 56.287 0.070 0.000 0.969 187 K CB 0.270 32.803 32.500 0.055 0.000 0.954 187 K HN 0.552 nan 8.250 nan 0.000 0.474 188 V N 1.093 121.073 119.914 0.110 0.000 2.638 188 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 188 V C 0.674 176.857 176.094 0.147 0.000 1.052 188 V CA -0.463 61.934 62.300 0.162 0.000 0.885 188 V CB 2.045 33.966 31.823 0.163 0.000 0.999 188 V HN 0.878 nan 8.190 nan 0.000 0.424 189 D N 2.795 123.293 120.400 0.163 0.000 2.097 189 D HA 0.098 4.738 4.640 -0.000 0.000 0.197 189 D C 1.635 177.999 176.300 0.106 0.000 0.984 189 D CA 2.855 56.914 54.000 0.098 0.000 0.826 189 D CB 0.479 41.306 40.800 0.046 0.000 0.973 189 D HN 1.688 nan 8.370 nan 0.000 0.460 190 G N -0.801 108.112 108.800 0.189 0.000 2.454 190 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.225 190 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.225 190 G C 1.325 176.262 174.900 0.062 0.000 1.138 190 G CA 1.368 46.559 45.100 0.151 0.000 0.667 190 G HN 0.554 nan 8.290 nan 0.000 0.512 191 T N -1.293 113.268 114.554 0.010 0.000 3.118 191 T HA 0.230 4.580 4.350 -0.000 0.000 0.260 191 T C 1.781 176.430 174.700 -0.086 0.000 1.139 191 T CA 1.752 63.827 62.100 -0.041 0.000 1.085 191 T CB 0.160 69.005 68.868 -0.038 0.000 0.934 191 T HN 0.359 nan 8.240 nan 0.000 0.518 192 Q N 0.004 119.729 119.800 -0.125 0.000 2.360 192 Q HA 0.251 4.591 4.340 -0.000 0.000 0.202 192 Q C -0.781 174.878 176.000 -0.569 0.000 0.915 192 Q CA 0.309 55.909 55.803 -0.339 0.000 0.943 192 Q CB 0.226 28.704 28.738 -0.433 0.000 1.064 192 Q HN 0.685 nan 8.270 nan 0.000 0.511 193 Y N -0.325 119.924 120.300 -0.085 0.000 2.536 193 Y HA 0.402 4.952 4.550 -0.000 0.000 0.347 193 Y C 0.402 176.174 175.900 -0.213 0.000 1.000 193 Y CA -1.065 56.969 58.100 -0.110 0.000 1.051 193 Y CB 1.886 40.305 38.460 -0.068 0.000 1.259 193 Y HN -0.217 nan 8.280 nan 0.000 0.468 194 T N -1.165 113.372 114.554 -0.028 0.000 2.907 194 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 194 T C -1.199 173.470 174.700 -0.051 0.000 1.043 194 T CA -0.740 61.293 62.100 -0.113 0.000 1.003 194 T CB 1.201 70.040 68.868 -0.049 0.000 1.084 194 T HN 0.205 nan 8.240 nan 0.000 0.483 195 F N 0.993 120.946 119.950 0.006 0.000 2.507 195 F HA 0.780 5.306 4.527 -0.000 0.000 0.327 195 F C 0.595 176.250 175.800 -0.241 0.000 1.068 195 F CA -0.934 56.989 58.000 -0.128 0.000 0.965 195 F CB 1.779 40.803 39.000 0.041 0.000 1.192 195 F HN 0.969 nan 8.300 nan 0.000 0.476 196 E N 0.702 120.712 120.200 -0.316 0.000 2.396 196 E HA 0.566 4.916 4.350 -0.000 0.000 0.280 196 E C -2.055 174.286 176.600 -0.432 0.000 1.065 196 E CA -0.803 55.442 56.400 -0.259 0.000 0.831 196 E CB 1.951 31.573 29.700 -0.130 0.000 1.272 196 E HN 0.515 nan 8.360 nan 0.000 0.443 197 I N 1.715 122.165 120.570 -0.199 0.000 2.410 197 I HA 0.224 4.394 4.170 -0.000 0.000 0.286 197 I C -0.526 175.595 176.117 0.007 0.000 1.009 197 I CA -0.677 60.559 61.300 -0.107 0.000 1.111 197 I CB 1.964 39.893 38.000 -0.119 0.000 1.262 197 I HN 0.494 nan 8.210 nan 0.000 0.443 198 Q N 5.620 125.407 119.800 -0.021 0.000 2.303 198 Q HA 0.682 5.022 4.340 -0.000 0.000 0.257 198 Q C -1.021 174.953 176.000 -0.043 0.000 0.941 198 Q CA -0.551 55.221 55.803 -0.051 0.000 0.931 198 Q CB 1.663 30.352 28.738 -0.080 0.000 1.215 198 Q HN 0.793 nan 8.270 nan 0.000 0.437 199 A N 5.274 128.039 122.820 -0.091 0.000 2.337 199 A HA 0.617 4.937 4.320 -0.000 0.000 0.329 199 A C -2.420 174.934 177.584 -0.383 0.000 1.146 199 A CA -1.687 50.176 52.037 -0.290 0.000 0.800 199 A CB 1.087 20.127 19.000 0.067 0.000 1.220 199 A HN 0.675 nan 8.150 nan 0.000 0.472 200 P HA 0.246 nan 4.420 nan 0.000 0.212 200 P C -0.864 176.116 177.300 -0.533 0.000 1.816 200 P CA 0.296 63.100 63.100 -0.492 0.000 0.944 200 P CB -0.434 30.959 31.700 -0.511 0.000 1.896 201 E N 0.165 120.166 120.200 -0.331 0.000 2.456 201 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 201 E C -0.002 176.493 176.600 -0.174 0.000 1.034 201 E CA -0.912 55.339 56.400 -0.248 0.000 0.846 201 E CB 0.085 29.747 29.700 -0.063 0.000 1.460 201 E HN -0.194 nan 8.360 nan 0.000 0.463 202 N N 0.541 119.141 118.700 -0.167 0.000 2.197 202 N HA 0.238 4.978 4.740 -0.000 0.000 0.228 202 N C 0.159 175.630 175.510 -0.066 0.000 1.212 202 N CA 0.100 53.074 53.050 -0.127 0.000 0.883 202 N CB 0.950 39.356 38.487 -0.134 0.000 1.107 202 N HN 1.067 nan 8.380 nan 0.000 0.519 203 A N -0.698 122.116 122.820 -0.010 0.000 2.832 203 A HA -0.126 4.194 4.320 -0.000 0.000 0.280 203 A C -0.463 177.185 177.584 0.107 0.000 1.464 203 A CA 0.945 53.084 52.037 0.171 0.000 0.804 203 A CB -2.320 16.820 19.000 0.233 0.000 1.020 203 A HN 0.234 nan 8.150 nan 0.000 0.563 204 V N -0.186 119.641 119.914 -0.145 0.000 2.443 204 V HA 0.591 4.711 4.120 -0.000 0.000 0.293 204 V C -0.549 175.330 176.094 -0.358 0.000 1.021 204 V CA -0.615 61.633 62.300 -0.086 0.000 0.848 204 V CB 1.455 33.254 31.823 -0.039 0.000 0.998 204 V HN 0.386 nan 8.190 nan 0.000 0.424 205 Y N 2.313 122.654 120.300 0.069 0.000 2.352 205 Y HA 0.555 5.105 4.550 -0.000 0.000 0.339 205 Y C 0.990 176.910 175.900 0.033 0.000 0.992 205 Y CA -0.415 57.685 58.100 -0.000 0.000 1.100 205 Y CB 2.227 40.636 38.460 -0.084 0.000 1.192 205 Y HN 0.759 nan 8.280 nan 0.000 0.458 206 S N 3.085 118.824 115.700 0.065 0.000 2.640 206 S HA 0.013 4.483 4.470 -0.000 0.000 0.262 206 S C 1.195 175.883 174.600 0.147 0.000 1.232 206 S CA -0.524 57.737 58.200 0.101 0.000 0.988 206 S CB 0.227 63.430 63.200 0.005 0.000 1.034 206 S HN 0.957 nan 8.310 nan 0.000 0.569 207 W N 0.094 121.500 121.300 0.176 0.000 2.421 207 W HA 0.010 4.670 4.660 -0.000 0.000 0.270 207 W C 0.826 177.520 176.519 0.292 0.000 1.233 207 W CA 1.221 58.717 57.345 0.253 0.000 1.226 207 W CB -1.019 28.485 29.460 0.072 0.000 1.121 207 W HN 0.742 nan 8.180 nan 0.000 0.579 208 E N 0.594 120.227 120.200 -0.945 0.000 2.489 208 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 208 E C 0.341 176.606 176.600 -0.559 0.000 1.057 208 E CA 0.214 56.081 56.400 -0.887 0.000 0.866 208 E CB -0.329 28.744 29.700 -1.044 0.000 0.916 208 E HN 0.059 nan 8.360 nan 0.000 0.500 209 N N 1.651 119.935 118.700 -0.694 0.000 2.815 209 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 209 N C -1.403 173.996 175.510 -0.186 0.000 1.114 209 N CA 0.576 53.115 53.050 -0.851 0.000 0.717 209 N CB -0.746 37.045 38.487 -1.159 0.000 1.074 209 N HN 0.095 nan 8.380 nan 0.000 0.555 210 E N 0.147 120.291 120.200 -0.092 0.000 2.179 210 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 210 E C -2.357 174.236 176.600 -0.011 0.000 0.945 210 E CA -1.809 54.610 56.400 0.032 0.000 0.792 210 E CB 1.020 30.691 29.700 -0.049 0.000 1.125 210 E HN 0.176 nan 8.360 nan 0.000 0.397 211 P HA -0.025 nan 4.420 nan 0.000 0.265 211 P C 0.826 178.022 177.300 -0.174 0.000 1.193 211 P CA 0.310 63.194 63.100 -0.360 0.000 0.765 211 P CB 0.440 32.029 31.700 -0.185 0.000 0.823 212 T N -0.330 114.107 114.554 -0.196 0.000 3.081 212 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 212 T C 0.729 175.369 174.700 -0.100 0.000 1.100 212 T CA 0.145 62.188 62.100 -0.095 0.000 1.038 212 T CB -0.317 68.519 68.868 -0.054 0.000 0.962 212 T HN 0.502 nan 8.240 nan 0.000 0.516 213 G N -0.244 108.464 108.800 -0.155 0.000 2.704 213 G HA2 0.461 4.421 3.960 -0.000 0.000 0.293 213 G HA3 0.461 4.421 3.960 -0.000 0.000 0.293 213 G C -0.251 174.500 174.900 -0.248 0.000 1.421 213 G CA -0.722 44.278 45.100 -0.166 0.000 0.870 213 G HN 0.093 nan 8.290 nan 0.000 0.492 214 Q N -0.147 119.493 119.800 -0.267 0.000 2.424 214 Q HA 0.213 4.553 4.340 -0.000 0.000 0.204 214 Q C 1.916 177.731 176.000 -0.307 0.000 0.933 214 Q CA 0.683 56.266 55.803 -0.366 0.000 0.929 214 Q CB 0.406 28.949 28.738 -0.325 0.000 1.037 214 Q HN 1.227 nan 8.270 nan 0.000 0.511 215 G N 2.091 110.757 108.800 -0.224 0.000 2.602 215 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.310 215 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.310 215 G C -1.826 172.969 174.900 -0.175 0.000 1.183 215 G CA 0.124 45.110 45.100 -0.189 0.000 0.979 215 G HN 0.345 nan 8.290 nan 0.000 0.545 216 P HA 0.607 nan 4.420 nan 0.000 0.275 216 P C -0.435 176.752 177.300 -0.189 0.000 1.266 216 P CA -0.317 62.664 63.100 -0.199 0.000 0.793 216 P CB 1.183 32.773 31.700 -0.182 0.000 1.074 217 I N -0.746 119.692 120.570 -0.220 0.000 2.689 217 I HA 0.317 4.487 4.170 -0.000 0.000 0.299 217 I C -0.919 174.989 176.117 -0.349 0.000 1.059 217 I CA -0.520 60.603 61.300 -0.294 0.000 1.055 217 I CB 2.254 40.043 38.000 -0.352 0.000 1.243 217 I HN 0.232 nan 8.210 nan 0.000 0.425 218 T N 5.868 120.202 114.554 -0.367 0.000 2.786 218 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 218 T C -1.142 173.343 174.700 -0.358 0.000 0.992 218 T CA -0.168 61.765 62.100 -0.279 0.000 0.954 218 T CB 0.518 69.291 68.868 -0.158 0.000 0.934 218 T HN 0.237 nan 8.240 nan 0.000 0.440 219 Y N 1.872 122.146 120.300 -0.044 0.000 2.341 219 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 219 Y C 0.244 176.110 175.900 -0.058 0.000 0.997 219 Y CA -0.808 57.270 58.100 -0.037 0.000 1.149 219 Y CB 0.876 39.335 38.460 -0.003 0.000 1.171 219 Y HN 0.320 nan 8.280 nan 0.000 0.494 220 V N 5.665 125.634 119.914 0.091 0.000 2.815 220 V HA 0.487 4.607 4.120 -0.000 0.000 0.314 220 V C -2.265 173.870 176.094 0.068 0.000 1.064 220 V CA -2.760 59.568 62.300 0.047 0.000 0.952 220 V CB 2.417 34.249 31.823 0.016 0.000 1.020 220 V HN 0.536 nan 8.190 nan 0.000 0.439 221 P HA 0.079 nan 4.420 nan 0.000 0.268 221 P C -0.523 176.797 177.300 0.032 0.000 1.205 221 P CA 0.259 63.352 63.100 -0.011 0.000 0.771 221 P CB 0.138 31.832 31.700 -0.012 0.000 0.858 222 Y N 0.958 121.317 120.300 0.098 0.000 2.497 222 Y HA 0.354 4.904 4.550 -0.000 0.000 0.265 222 Y C 0.057 176.063 175.900 0.177 0.000 1.111 222 Y CA -0.402 57.765 58.100 0.112 0.000 1.288 222 Y CB -0.336 38.176 38.460 0.087 0.000 1.082 222 Y HN 0.246 nan 8.280 nan 0.000 0.536 223 Y N 1.000 121.173 120.300 -0.211 0.000 2.457 223 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 223 Y C -1.538 174.311 175.900 -0.085 0.000 0.994 223 Y CA -1.251 56.795 58.100 -0.090 0.000 1.031 223 Y CB 2.104 40.517 38.460 -0.078 0.000 1.246 223 Y HN -0.032 nan 8.280 nan 0.000 0.449 224 T N 4.938 118.996 114.554 -0.827 0.000 2.937 224 T HA 0.671 5.021 4.350 -0.000 0.000 0.297 224 T C -0.362 173.808 174.700 -0.884 0.000 0.991 224 T CA -0.512 61.194 62.100 -0.655 0.000 0.990 224 T CB 1.269 69.968 68.868 -0.282 0.000 0.991 224 T HN 0.975 nan 8.240 nan 0.000 0.440 225 G N 3.021 111.400 108.800 -0.701 0.000 2.537 225 G HA2 0.824 4.784 3.960 -0.000 0.000 0.308 225 G HA3 0.824 4.784 3.960 -0.000 0.000 0.308 225 G C -2.629 172.222 174.900 -0.082 0.000 1.237 225 G CA -1.602 43.303 45.100 -0.324 0.000 0.968 225 G HN 0.493 nan 8.290 nan 0.000 0.481 232 V N 2.823 122.765 119.914 0.047 0.000 2.446 232 V HA 0.456 4.576 4.120 -0.000 0.000 0.276 232 V C 1.396 177.530 176.094 0.067 0.000 1.030 232 V CA -0.031 62.309 62.300 0.068 0.000 1.033 232 V CB 0.379 32.250 31.823 0.080 0.000 0.993 232 V HN 0.742 nan 8.190 nan 0.000 0.477 236 A N 3.494 126.464 122.820 0.250 0.000 2.574 236 A HA 0.881 5.201 4.320 -0.000 0.000 0.297 236 A C -1.312 176.405 177.584 0.222 0.000 1.062 236 A CA -0.778 51.377 52.037 0.196 0.000 0.686 236 A CB 1.611 20.776 19.000 0.276 0.000 1.285 236 A HN 0.743 nan 8.150 nan 0.000 0.403 237 R N 0.685 121.225 120.500 0.066 0.000 2.513 237 R HA 0.630 4.970 4.340 -0.000 0.000 0.301 237 R C -1.260 174.739 176.300 -0.503 0.000 0.968 237 R CA -0.594 55.414 56.100 -0.152 0.000 0.872 237 R CB 1.798 31.950 30.300 -0.247 0.000 1.177 237 R HN 0.752 nan 8.270 nan 0.000 0.444 238 L N -0.131 121.026 121.223 -0.112 0.000 2.277 238 L HA 0.666 5.006 4.340 -0.000 0.000 0.254 238 L C -0.913 176.108 176.870 0.252 0.000 1.044 238 L CA -0.842 54.019 54.840 0.035 0.000 0.842 238 L CB 1.897 44.010 42.059 0.090 0.000 1.422 238 L HN 0.651 nan 8.230 nan 0.000 0.422 239 N N -1.329 117.454 118.700 0.137 0.000 2.287 239 N HA 0.659 5.399 4.740 -0.000 0.000 0.289 239 N C -1.096 174.281 175.510 -0.222 0.000 1.066 239 N CA -0.479 52.537 53.050 -0.056 0.000 0.841 239 N CB 2.419 40.613 38.487 -0.488 0.000 1.599 239 N HN 0.965 nan 8.380 nan 0.000 0.476 243 L N 4.026 125.264 121.223 0.025 0.000 2.283 243 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 243 L C -0.673 176.026 176.870 -0.285 0.000 1.033 243 L CA -0.460 54.202 54.840 -0.297 0.000 0.848 243 L CB 0.780 42.599 42.059 -0.400 0.000 1.226 243 L HN 0.298 nan 8.230 nan 0.000 0.429 244 L N 2.969 124.091 121.223 -0.169 0.000 2.298 244 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 244 L C 0.054 176.815 176.870 -0.182 0.000 1.013 244 L CA -0.480 54.252 54.840 -0.179 0.000 0.824 244 L CB 1.598 43.498 42.059 -0.265 0.000 1.221 244 L HN 0.439 nan 8.230 nan 0.000 0.418 245 N N 4.213 122.793 118.700 -0.199 0.000 2.605 245 N HA 0.218 4.958 4.740 -0.000 0.000 0.258 245 N C -0.772 174.678 175.510 -0.101 0.000 1.156 245 N CA 0.019 53.029 53.050 -0.066 0.000 1.008 245 N CB 0.228 38.729 38.487 0.022 0.000 1.354 245 N HN 0.519 nan 8.380 nan 0.000 0.509 246 R N 0.778 121.195 120.500 -0.139 0.000 2.867 246 R HA 0.366 4.706 4.340 -0.000 0.000 0.268 246 R C -0.695 175.609 176.300 0.007 0.000 1.014 246 R CA -0.988 54.967 56.100 -0.241 0.000 0.946 246 R CB 1.484 31.280 30.300 -0.840 0.000 1.208 246 R HN 0.268 nan 8.270 nan 0.000 0.477 247 S N 0.197 115.925 115.700 0.046 0.000 2.498 247 S HA 0.285 4.755 4.470 -0.000 0.000 0.281 247 S C 1.102 175.867 174.600 0.276 0.000 1.265 247 S CA 1.352 59.633 58.200 0.134 0.000 1.071 247 S CB 0.039 63.294 63.200 0.091 0.000 0.894 247 S HN 0.846 nan 8.310 nan 0.000 0.491 248 G N 4.386 113.337 108.800 0.252 0.000 2.176 248 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 248 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 248 G C -0.297 174.772 174.900 0.282 0.000 0.979 248 G CA 0.031 45.271 45.100 0.233 0.000 0.641 248 G HN 0.642 nan 8.290 nan 0.000 0.530 249 W N 2.172 123.503 121.300 0.052 0.000 2.311 249 W HA 0.615 5.275 4.660 -0.000 0.000 0.317 249 W C -0.637 175.930 176.519 0.081 0.000 1.065 249 W CA -1.135 56.240 57.345 0.051 0.000 1.364 249 W CB 0.856 30.397 29.460 0.136 0.000 1.233 249 W HN -0.024 nan 8.180 nan 0.000 0.409 250 D N 3.314 123.795 120.400 0.134 0.000 2.454 250 D HA 0.107 4.747 4.640 -0.000 0.000 0.225 250 D C -0.817 175.510 176.300 0.045 0.000 1.081 250 D CA -0.526 53.542 54.000 0.113 0.000 0.864 250 D CB 0.559 41.378 40.800 0.031 0.000 1.040 250 D HN 0.170 nan 8.370 nan 0.000 0.517 251 Y N 1.549 121.914 120.300 0.108 0.000 2.336 251 Y HA 0.251 4.801 4.550 -0.000 0.000 0.335 251 Y C 0.929 176.869 175.900 0.066 0.000 1.046 251 Y CA -0.079 58.077 58.100 0.093 0.000 1.198 251 Y CB 1.121 39.649 38.460 0.114 0.000 1.182 251 Y HN -0.093 nan 8.280 nan 0.000 0.502 252 K N 3.583 124.077 120.400 0.156 0.000 2.378 252 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 252 K C -1.651 175.019 176.600 0.117 0.000 0.931 252 K CA -0.866 55.481 56.287 0.101 0.000 0.794 252 K CB 2.062 34.567 32.500 0.008 0.000 1.181 252 K HN 0.453 nan 8.250 nan 0.000 0.425 253 F N 4.186 124.149 119.950 0.021 0.000 2.385 253 F HA 0.466 4.993 4.527 -0.000 0.000 0.360 253 F C -0.750 175.056 175.800 0.010 0.000 1.122 253 F CA -0.682 57.339 58.000 0.035 0.000 1.090 253 F CB 0.493 39.564 39.000 0.118 0.000 1.150 253 F HN 0.329 nan 8.300 nan 0.000 0.472 254 I N 7.528 127.928 120.570 -0.284 0.000 2.406 254 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 254 I C -0.671 175.449 176.117 0.005 0.000 0.999 254 I CA -0.664 60.597 61.300 -0.064 0.000 1.124 254 I CB 1.891 39.847 38.000 -0.073 0.000 1.289 254 I HN 0.403 nan 8.210 nan 0.000 0.441 255 I N 6.324 127.086 120.570 0.319 0.000 2.354 255 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 255 I C -0.080 176.215 176.117 0.297 0.000 0.989 255 I CA -0.536 61.015 61.300 0.419 0.000 1.188 255 I CB 1.091 39.482 38.000 0.651 0.000 1.342 255 I HN 0.502 nan 8.210 nan 0.000 0.457 256 R N 3.472 124.095 120.500 0.206 0.000 2.803 256 R HA 0.299 4.639 4.340 -0.000 0.000 0.276 256 R C -0.795 175.554 176.300 0.083 0.000 0.978 256 R CA -0.996 55.173 56.100 0.115 0.000 0.939 256 R CB 1.856 32.179 30.300 0.038 0.000 1.179 256 R HN 0.516 nan 8.270 nan 0.000 0.472 257 D N 1.510 121.902 120.400 -0.014 0.000 2.371 257 D HA 0.043 4.683 4.640 -0.000 0.000 0.256 257 D C 0.758 176.980 176.300 -0.130 0.000 1.193 257 D CA 0.152 54.057 54.000 -0.159 0.000 0.881 257 D CB 1.564 42.265 40.800 -0.165 0.000 1.143 257 D HN 0.635 nan 8.370 nan 0.000 0.473 258 A N 5.094 127.813 122.820 -0.168 0.000 1.940 258 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 258 A C 1.844 179.370 177.584 -0.096 0.000 1.176 258 A CA 1.292 53.260 52.037 -0.116 0.000 0.631 258 A CB -0.224 18.700 19.000 -0.127 0.000 0.814 258 A HN 0.616 nan 8.150 nan 0.000 0.446 259 N N -1.161 117.473 118.700 -0.111 0.000 2.171 259 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 259 N C 1.750 177.220 175.510 -0.067 0.000 1.021 259 N CA 1.883 54.883 53.050 -0.083 0.000 0.854 259 N CB -0.617 37.818 38.487 -0.088 0.000 0.994 259 N HN 0.483 nan 8.380 nan 0.000 0.426 260 T N -0.541 113.971 114.554 -0.071 0.000 3.065 260 T HA 0.130 4.480 4.350 -0.000 0.000 0.252 260 T C 0.706 175.379 174.700 -0.044 0.000 1.099 260 T CA 1.408 63.476 62.100 -0.053 0.000 1.063 260 T CB -0.207 68.629 68.868 -0.053 0.000 0.948 260 T HN 0.372 nan 8.240 nan 0.000 0.506 261 E N -0.683 119.489 120.200 -0.046 0.000 3.170 261 E HA -0.111 4.238 4.350 -0.000 0.000 0.284 261 E C 0.204 176.789 176.600 -0.024 0.000 0.967 261 E CA 1.147 57.527 56.400 -0.034 0.000 0.919 261 E CB -2.563 27.118 29.700 -0.031 0.000 1.469 261 E HN 1.157 nan 8.360 nan 0.000 0.444 262 A N -0.031 122.774 122.820 -0.024 0.000 2.331 262 A HA 0.597 4.917 4.320 -0.000 0.000 0.283 262 A C 0.302 177.892 177.584 0.010 0.000 1.142 262 A CA 0.459 52.489 52.037 -0.012 0.000 0.812 262 A CB 0.670 19.659 19.000 -0.019 0.000 1.074 262 A HN 0.671 nan 8.150 nan 0.000 0.497 263 E N 1.436 121.649 120.200 0.022 0.000 2.417 263 E HA 0.195 4.545 4.350 -0.000 0.000 0.261 263 E C 0.695 177.340 176.600 0.075 0.000 1.000 263 E CA 0.264 56.698 56.400 0.056 0.000 0.919 263 E CB 0.550 30.271 29.700 0.035 0.000 0.955 263 E HN 0.622 nan 8.360 nan 0.000 0.455 264 V N 2.511 122.505 119.914 0.134 0.000 3.570 264 V HA 0.371 4.490 4.120 -0.000 0.000 0.257 264 V C -0.002 176.253 176.094 0.268 0.000 1.272 264 V CA -0.276 62.087 62.300 0.107 0.000 1.079 264 V CB -0.262 31.554 31.823 -0.011 0.000 0.829 264 V HN 0.680 nan 8.190 nan 0.000 0.454 265 W N -0.385 120.999 121.300 0.141 0.000 3.363 265 W HA 0.717 5.377 4.660 -0.000 0.000 0.306 265 W C -1.180 175.463 176.519 0.207 0.000 1.253 265 W CA -0.025 57.456 57.345 0.226 0.000 1.195 265 W CB 1.715 31.418 29.460 0.405 0.000 1.366 265 W HN -0.030 nan 8.180 nan 0.000 0.551 266 S N 3.890 119.297 115.700 -0.488 0.000 2.536 266 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 266 S C -2.280 171.876 174.600 -0.740 0.000 1.134 266 S CA -0.349 57.570 58.200 -0.469 0.000 0.897 266 S CB 0.987 64.075 63.200 -0.187 0.000 1.094 266 S HN 0.458 nan 8.310 nan 0.000 0.473 267 Y N 2.437 122.325 120.300 -0.686 0.000 2.571 267 Y HA 0.451 5.000 4.550 -0.000 0.000 0.341 267 Y C -0.299 175.528 175.900 -0.121 0.000 1.076 267 Y CA -0.823 56.999 58.100 -0.464 0.000 1.029 267 Y CB 1.421 39.536 38.460 -0.576 0.000 1.308 267 Y HN 0.727 nan 8.280 nan 0.000 0.461 268 N N 3.653 122.267 118.700 -0.143 0.000 2.429 268 N HA 0.028 4.768 4.740 -0.000 0.000 0.271 268 N C -0.389 175.245 175.510 0.208 0.000 1.272 268 N CA 0.176 53.240 53.050 0.024 0.000 0.921 268 N CB 0.165 38.620 38.487 -0.054 0.000 1.128 268 N HN 0.727 nan 8.380 nan 0.000 0.481 272 L N 1.534 122.914 121.223 0.261 0.000 2.083 272 L HA 0.081 4.420 4.340 -0.000 0.000 0.209 272 L C 2.079 179.034 176.870 0.142 0.000 1.083 272 L CA 1.440 56.385 54.840 0.174 0.000 0.752 272 L CB -0.451 41.709 42.059 0.169 0.000 0.899 272 L HN 0.274 nan 8.230 nan 0.000 0.433 273 L N -0.926 120.425 121.223 0.214 0.000 2.418 273 L HA -0.034 4.305 4.340 -0.000 0.000 0.218 273 L C 2.563 179.725 176.870 0.486 0.000 1.125 273 L CA 0.733 55.762 54.840 0.315 0.000 0.835 273 L CB -0.294 41.836 42.059 0.117 0.000 0.953 273 L HN 0.322 nan 8.230 nan 0.000 0.454 274 S N -0.515 115.328 115.700 0.238 0.000 2.501 274 S HA 0.112 4.582 4.470 -0.000 0.000 0.220 274 S C 0.920 175.481 174.600 -0.065 0.000 0.997 274 S CA -0.245 57.913 58.200 -0.070 0.000 0.919 274 S CB -0.351 62.523 63.200 -0.543 0.000 0.778 274 S HN 0.204 nan 8.310 nan 0.000 0.523 275 I N 2.438 122.984 120.570 -0.039 0.000 2.598 275 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 275 I C 1.277 177.277 176.117 -0.194 0.000 1.140 275 I CA 0.297 61.498 61.300 -0.165 0.000 1.420 275 I CB 0.453 38.316 38.000 -0.229 0.000 1.387 275 I HN 0.405 nan 8.210 nan 0.000 0.553 276 A N 4.439 127.119 122.820 -0.233 0.000 2.829 276 A HA -0.257 4.063 4.320 -0.000 0.000 0.267 276 A C 0.840 178.384 177.584 -0.067 0.000 1.370 276 A CA 1.446 53.407 52.037 -0.127 0.000 0.900 276 A CB -1.901 17.022 19.000 -0.129 0.000 1.044 276 A HN 0.898 nan 8.150 nan 0.000 0.691 277 R N -0.330 120.108 120.500 -0.105 0.000 2.641 277 R HA 0.542 4.882 4.340 -0.000 0.000 0.269 277 R C -2.439 173.708 176.300 -0.256 0.000 1.074 277 R CA -0.814 55.149 56.100 -0.227 0.000 1.133 277 R CB -0.202 29.851 30.300 -0.412 0.000 1.029 277 R HN 0.256 nan 8.270 nan 0.000 0.488 278 P HA 0.008 nan 4.420 nan 0.000 0.275 278 P C 0.158 177.338 177.300 -0.199 0.000 1.227 278 P CA -0.511 62.483 63.100 -0.177 0.000 0.781 278 P CB 1.211 32.861 31.700 -0.083 0.000 0.906 279 V N -1.011 118.841 119.914 -0.103 0.000 3.477 279 V HA 0.307 4.426 4.120 -0.000 0.000 0.297 279 V C 0.165 176.240 176.094 -0.032 0.000 1.433 279 V CA 0.106 62.365 62.300 -0.067 0.000 1.052 279 V CB -0.256 31.531 31.823 -0.059 0.000 0.895 279 V HN 0.339 nan 8.190 nan 0.000 0.438 280 S N 1.116 116.795 115.700 -0.035 0.000 2.500 280 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 280 S C -0.141 174.423 174.600 -0.059 0.000 1.092 280 S CA -0.763 57.408 58.200 -0.048 0.000 1.030 280 S CB 2.115 65.271 63.200 -0.074 0.000 1.031 280 S HN 0.475 nan 8.310 nan 0.000 0.483 281 R N 0.282 120.710 120.500 -0.120 0.000 2.738 281 R HA 0.145 4.485 4.340 -0.000 0.000 0.275 281 R C 0.774 176.777 176.300 -0.494 0.000 1.121 281 R CA -0.368 55.502 56.100 -0.384 0.000 1.207 281 R CB 0.150 30.264 30.300 -0.310 0.000 1.141 281 R HN 0.763 nan 8.270 nan 0.000 0.571 282 Y N 1.560 121.236 120.300 -1.041 0.000 2.274 282 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 282 Y C 1.628 177.348 175.900 -0.299 0.000 1.145 282 Y CA 2.201 59.981 58.100 -0.534 0.000 1.203 282 Y CB -0.039 38.142 38.460 -0.465 0.000 0.984 282 Y HN 0.664 nan 8.280 nan 0.000 0.533 283 D N -1.540 118.779 120.400 -0.135 0.000 2.340 283 D HA 0.119 4.759 4.640 -0.000 0.000 0.220 283 D C 1.769 177.998 176.300 -0.118 0.000 1.039 283 D CA 0.815 54.766 54.000 -0.081 0.000 0.866 283 D CB -0.318 40.468 40.800 -0.024 0.000 0.913 283 D HN 0.424 nan 8.370 nan 0.000 0.523 284 G N 0.140 108.847 108.800 -0.155 0.000 2.195 284 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 284 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 284 G C 0.546 175.398 174.900 -0.080 0.000 0.984 284 G CA 0.463 45.492 45.100 -0.119 0.000 0.633 284 G HN 0.794 nan 8.290 nan 0.000 0.525 285 T N -1.053 113.459 114.554 -0.070 0.000 2.898 285 T HA 0.498 4.848 4.350 -0.000 0.000 0.301 285 T C 0.374 175.058 174.700 -0.026 0.000 1.049 285 T CA 0.355 62.433 62.100 -0.036 0.000 1.095 285 T CB 1.885 70.743 68.868 -0.018 0.000 0.976 285 T HN 0.522 nan 8.240 nan 0.000 0.539 286 E N 0.416 120.614 120.200 -0.004 0.000 2.452 286 E HA 0.067 4.417 4.350 -0.000 0.000 0.261 286 E C -0.811 175.811 176.600 0.037 0.000 0.987 286 E CA -0.545 55.861 56.400 0.010 0.000 0.926 286 E CB 0.294 30.004 29.700 0.017 0.000 0.934 286 E HN 0.568 nan 8.360 nan 0.000 0.452 287 L N 7.902 129.154 121.223 0.048 0.000 2.272 287 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 287 L C -2.455 174.485 176.870 0.117 0.000 1.045 287 L CA -2.041 52.857 54.840 0.098 0.000 0.842 287 L CB 0.888 43.018 42.059 0.119 0.000 1.224 287 L HN 0.424 nan 8.230 nan 0.000 0.430 288 P HA -0.030 nan 4.420 nan 0.000 0.268 288 P C 0.416 177.863 177.300 0.246 0.000 1.208 288 P CA -0.015 63.180 63.100 0.158 0.000 0.777 288 P CB 0.368 32.148 31.700 0.132 0.000 0.875 289 F N 1.958 121.966 119.950 0.095 0.000 2.134 289 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 289 F C 2.217 178.123 175.800 0.176 0.000 1.097 289 F CA 1.842 59.932 58.000 0.150 0.000 1.264 289 F CB -0.683 38.377 39.000 0.101 0.000 1.001 289 F HN 0.262 nan 8.300 nan 0.000 0.479 290 Q N 0.778 120.617 119.800 0.065 0.000 2.084 290 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 290 Q C 2.266 178.263 176.000 -0.005 0.000 0.978 290 Q CA 2.172 57.932 55.803 -0.072 0.000 0.844 290 Q CB -0.583 28.145 28.738 -0.017 0.000 0.898 290 Q HN 0.627 nan 8.270 nan 0.000 0.426 291 E N -1.418 118.832 120.200 0.084 0.000 2.110 291 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 291 E C 1.701 178.292 176.600 -0.015 0.000 0.988 291 E CA 1.088 57.527 56.400 0.066 0.000 0.804 291 E CB -0.289 29.473 29.700 0.103 0.000 0.745 291 E HN 0.545 nan 8.360 nan 0.000 0.458 292 Y N 1.151 121.426 120.300 -0.042 0.000 2.145 292 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 292 Y C 1.874 177.785 175.900 0.018 0.000 1.145 292 Y CA 1.603 59.691 58.100 -0.019 0.000 1.148 292 Y CB -0.348 38.182 38.460 0.116 0.000 0.981 292 Y HN 0.022 nan 8.280 nan 0.000 0.507 293 L N -0.140 120.999 121.223 -0.141 0.000 2.083 293 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 293 L C 2.119 178.978 176.870 -0.019 0.000 1.083 293 L CA 1.636 56.400 54.840 -0.126 0.000 0.752 293 L CB -0.558 41.281 42.059 -0.367 0.000 0.899 293 L HN 0.250 nan 8.230 nan 0.000 0.433 294 D N -0.353 120.018 120.400 -0.048 0.000 2.120 294 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 294 D C 2.364 178.633 176.300 -0.052 0.000 0.972 294 D CA 0.942 54.960 54.000 0.031 0.000 0.837 294 D CB -0.032 40.895 40.800 0.210 0.000 0.989 294 D HN 0.240 nan 8.370 nan 0.000 0.469 295 R N 0.173 120.508 120.500 -0.276 0.000 2.075 295 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 295 R C 1.078 177.165 176.300 -0.354 0.000 1.126 295 R CA 0.549 56.399 56.100 -0.415 0.000 0.963 295 R CB -0.134 29.812 30.300 -0.591 0.000 0.858 295 R HN 0.074 nan 8.270 nan 0.000 0.435 296 Q N 0.415 119.932 119.800 -0.471 0.000 2.304 296 Q HA 0.015 4.355 4.340 -0.000 0.000 0.260 296 Q C 0.306 175.967 176.000 -0.564 0.000 0.965 296 Q CA 0.150 55.506 55.803 -0.746 0.000 0.898 296 Q CB 1.377 29.218 28.738 -1.494 0.000 1.196 296 Q HN 0.154 nan 8.270 nan 0.000 0.402 297 S N 1.587 116.962 115.700 -0.541 0.000 2.604 297 S HA 0.281 4.750 4.470 -0.000 0.000 0.235 297 S C -0.145 174.288 174.600 -0.278 0.000 1.043 297 S CA -0.355 57.693 58.200 -0.253 0.000 0.997 297 S CB 0.363 63.421 63.200 -0.236 0.000 0.956 297 S HN 0.511 nan 8.310 nan 0.000 0.535 298 E N 0.916 120.769 120.200 -0.578 0.000 2.186 298 E HA 0.539 4.889 4.350 -0.000 0.000 0.255 298 E C -1.984 174.224 176.600 -0.653 0.000 0.881 298 E CA -0.365 55.791 56.400 -0.407 0.000 0.752 298 E CB 0.745 30.309 29.700 -0.226 0.000 1.176 298 E HN 0.459 nan 8.360 nan 0.000 0.421 299 W N 2.928 123.993 121.300 -0.391 0.000 2.606 299 W HA 0.537 5.197 4.660 -0.000 0.000 0.332 299 W C -0.101 176.290 176.519 -0.214 0.000 1.052 299 W CA -0.767 56.335 57.345 -0.404 0.000 1.223 299 W CB 1.219 30.169 29.460 -0.850 0.000 1.383 299 W HN 0.256 nan 8.180 nan 0.000 0.524 300 N N 3.078 121.837 118.700 0.099 0.000 2.346 300 N HA 0.540 5.280 4.740 -0.000 0.000 0.289 300 N C -1.620 173.890 175.510 0.000 0.000 1.027 300 N CA -0.678 52.401 53.050 0.049 0.000 0.864 300 N CB 2.107 40.589 38.487 -0.009 0.000 1.370 300 N HN 0.318 nan 8.380 nan 0.000 0.481 301 L N 2.047 123.230 121.223 -0.066 0.000 2.415 301 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 301 L C -0.771 175.806 176.870 -0.487 0.000 0.984 301 L CA -0.824 53.790 54.840 -0.376 0.000 0.853 301 L CB 2.012 43.811 42.059 -0.433 0.000 1.215 301 L HN 0.121 nan 8.230 nan 0.000 0.419 302 V N 3.457 123.046 119.914 -0.541 0.000 2.334 302 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 302 V C -0.354 175.409 176.094 -0.550 0.000 1.016 302 V CA -0.348 61.741 62.300 -0.351 0.000 0.832 302 V CB 1.158 32.880 31.823 -0.169 0.000 0.999 302 V HN 0.346 nan 8.190 nan 0.000 0.439 303 F N 2.292 122.140 119.950 -0.169 0.000 2.408 303 F HA 0.552 5.079 4.527 -0.000 0.000 0.344 303 F C 0.712 176.391 175.800 -0.203 0.000 1.112 303 F CA -0.324 57.518 58.000 -0.263 0.000 1.096 303 F CB 1.856 40.644 39.000 -0.352 0.000 1.129 303 F HN 0.352 nan 8.300 nan 0.000 0.486 304 T N 4.286 118.791 114.554 -0.083 0.000 2.792 304 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 304 T C -1.002 173.671 174.700 -0.046 0.000 0.990 304 T CA -0.509 61.579 62.100 -0.019 0.000 0.960 304 T CB 0.426 69.305 68.868 0.018 0.000 0.939 304 T HN 0.565 nan 8.240 nan 0.000 0.439 305 V N 2.618 122.504 119.914 -0.047 0.000 3.040 305 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 305 V C -1.038 175.095 176.094 0.064 0.000 1.115 305 V CA -0.898 61.308 62.300 -0.156 0.000 0.998 305 V CB 2.069 33.540 31.823 -0.587 0.000 1.042 305 V HN 0.553 nan 8.190 nan 0.000 0.433 306 V N 2.053 122.014 119.914 0.079 0.000 2.376 306 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 306 V C 0.143 176.361 176.094 0.206 0.000 1.015 306 V CA -0.355 62.029 62.300 0.140 0.000 0.834 306 V CB 0.943 32.821 31.823 0.091 0.000 1.001 306 V HN 1.025 nan 8.190 nan 0.000 0.428 307 E N 3.134 123.468 120.200 0.222 0.000 2.390 307 E HA 0.265 4.615 4.350 -0.000 0.000 0.261 307 E C -0.252 176.428 176.600 0.133 0.000 1.076 307 E CA -0.251 56.285 56.400 0.227 0.000 0.905 307 E CB 1.327 31.152 29.700 0.208 0.000 0.984 307 E HN 0.491 nan 8.360 nan 0.000 0.427 308 K N 1.854 122.304 120.400 0.083 0.000 2.164 308 K HA 0.155 4.475 4.320 -0.000 0.000 0.258 308 K C 0.558 177.176 176.600 0.030 0.000 0.951 308 K CA -0.623 55.694 56.287 0.049 0.000 0.844 308 K CB 0.830 33.351 32.500 0.035 0.000 1.099 308 K HN 0.324 nan 8.250 nan 0.000 0.435 309 N N 2.239 120.956 118.700 0.028 0.000 2.137 309 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 309 N C 1.537 177.050 175.510 0.005 0.000 1.017 309 N CA 1.650 54.711 53.050 0.018 0.000 0.859 309 N CB -0.419 38.078 38.487 0.018 0.000 1.002 309 N HN 0.851 nan 8.380 nan 0.000 0.428 310 G N -0.932 107.870 108.800 0.003 0.000 2.440 310 G HA2 0.008 3.967 3.960 -0.000 0.000 0.218 310 G HA3 0.008 3.967 3.960 -0.000 0.000 0.218 310 G C 1.072 175.958 174.900 -0.023 0.000 1.154 310 G CA 1.629 46.725 45.100 -0.007 0.000 0.767 310 G HN 0.590 nan 8.290 nan 0.000 0.552 311 G N -1.857 106.922 108.800 -0.035 0.000 3.302 311 G HA2 0.145 4.105 3.960 -0.000 0.000 0.216 311 G HA3 0.145 4.105 3.960 -0.000 0.000 0.216 311 G C 0.901 175.729 174.900 -0.120 0.000 1.008 311 G CA 0.446 45.509 45.100 -0.062 0.000 0.852 311 G HN 0.854 nan 8.290 nan 0.000 0.485 312 G N 0.080 108.779 108.800 -0.168 0.000 2.935 312 G HA2 0.516 4.476 3.960 -0.000 0.000 0.157 312 G HA3 0.516 4.476 3.960 -0.000 0.000 0.157 312 G C -0.373 174.169 174.900 -0.596 0.000 1.712 312 G CA -0.205 44.646 45.100 -0.416 0.000 1.071 312 G HN 0.361 nan 8.290 nan 0.000 0.539 313 F N -0.886 119.104 119.950 0.068 0.000 2.547 313 F HA 0.463 4.990 4.527 -0.000 0.000 0.316 313 F C 0.868 176.672 175.800 0.006 0.000 1.121 313 F CA -0.751 57.244 58.000 -0.008 0.000 0.911 313 F CB 2.071 40.991 39.000 -0.133 0.000 1.179 313 F HN 0.085 nan 8.300 nan 0.000 0.443 314 L N 0.500 121.826 121.223 0.171 0.000 2.156 314 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 314 L C 0.258 177.150 176.870 0.038 0.000 1.095 314 L CA 1.090 55.983 54.840 0.089 0.000 0.770 314 L CB -0.062 42.032 42.059 0.058 0.000 0.914 314 L HN 0.642 nan 8.230 nan 0.000 0.439 315 Q N -0.334 119.469 119.800 0.005 0.000 2.320 315 Q HA 0.601 4.941 4.340 -0.000 0.000 0.272 315 Q C -1.614 174.305 176.000 -0.135 0.000 1.023 315 Q CA -0.208 55.512 55.803 -0.138 0.000 0.855 315 Q CB 2.751 31.308 28.738 -0.302 0.000 1.367 315 Q HN 0.097 nan 8.270 nan 0.000 0.406 316 I N 1.882 122.363 120.570 -0.149 0.000 2.692 316 I HA 0.941 5.111 4.170 -0.000 0.000 0.293 316 I C -1.188 174.933 176.117 0.006 0.000 1.200 316 I CA -0.445 60.701 61.300 -0.257 0.000 1.036 316 I CB 2.023 39.540 38.000 -0.805 0.000 1.258 316 I HN 0.695 nan 8.210 nan 0.000 0.421 317 G N 6.674 115.437 108.800 -0.061 0.000 2.692 317 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 317 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 317 G C -1.568 173.139 174.900 -0.322 0.000 1.423 317 G CA -0.773 44.197 45.100 -0.217 0.000 0.843 317 G HN 0.804 nan 8.290 nan 0.000 0.486 318 I N -0.740 119.628 120.570 -0.337 0.000 2.354 318 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 318 I C -0.477 175.473 176.117 -0.279 0.000 0.989 318 I CA -1.119 59.926 61.300 -0.425 0.000 1.188 318 I CB 1.859 39.557 38.000 -0.502 0.000 1.342 318 I HN 0.119 nan 8.210 nan 0.000 0.457 319 V N 6.956 126.704 119.914 -0.276 0.000 2.439 319 V HA 0.144 4.264 4.120 -0.000 0.000 0.271 319 V C 0.351 176.384 176.094 -0.102 0.000 1.040 319 V CA -0.255 61.943 62.300 -0.171 0.000 1.002 319 V CB 0.997 32.730 31.823 -0.149 0.000 1.000 319 V HN 0.604 nan 8.190 nan 0.000 0.477 320 V N 5.974 125.895 119.914 0.012 0.000 2.304 320 V HA 0.705 4.825 4.120 -0.000 0.000 0.278 320 V C 0.986 177.037 176.094 -0.073 0.000 1.018 320 V CA 0.674 62.992 62.300 0.030 0.000 0.814 320 V CB 0.289 32.209 31.823 0.162 0.000 1.021 320 V HN 1.187 nan 8.190 nan 0.000 0.440 321 G N 5.024 113.731 108.800 -0.156 0.000 2.675 321 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.312 321 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.312 321 G C 1.069 175.807 174.900 -0.270 0.000 1.186 321 G CA 1.041 45.983 45.100 -0.263 0.000 0.965 321 G HN 0.810 nan 8.290 nan 0.000 0.548 322 T N 0.345 114.633 114.554 -0.443 0.000 3.023 322 T HA 0.367 4.717 4.350 -0.000 0.000 0.253 322 T C 0.233 174.835 174.700 -0.163 0.000 1.038 322 T CA 0.625 62.534 62.100 -0.319 0.000 0.962 322 T CB -0.159 68.495 68.868 -0.357 0.000 1.018 322 T HN 0.426 nan 8.240 nan 0.000 0.521 323 W N 1.354 122.587 121.300 -0.111 0.000 2.436 323 W HA 0.625 5.285 4.660 -0.000 0.000 0.347 323 W C -0.369 175.951 176.519 -0.331 0.000 1.136 323 W CA -1.859 55.362 57.345 -0.207 0.000 1.286 323 W CB 0.241 29.561 29.460 -0.233 0.000 1.253 323 W HN -0.007 nan 8.180 nan 0.000 0.617 324 I N 2.464 122.874 120.570 -0.266 0.000 2.406 324 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 324 I C -0.085 175.509 176.117 -0.872 0.000 0.999 324 I CA -0.889 60.029 61.300 -0.637 0.000 1.124 324 I CB 1.388 38.794 38.000 -0.990 0.000 1.289 324 I HN 0.199 nan 8.210 nan 0.000 0.441 325 H N 5.512 124.293 119.070 -0.482 0.000 2.746 325 H HA 0.155 4.711 4.556 -0.000 0.000 0.269 325 H C -1.049 174.110 175.328 -0.282 0.000 1.248 325 H CA -0.571 55.306 56.048 -0.285 0.000 1.258 325 H CB 0.278 29.953 29.762 -0.147 0.000 1.441 325 H HN 0.504 nan 8.280 nan 0.000 0.508 326 W N 3.710 125.031 121.300 0.036 0.000 2.216 326 W HA 0.201 4.861 4.660 -0.000 0.000 0.326 326 W C 0.128 176.697 176.519 0.083 0.000 1.319 326 W CA -0.508 56.847 57.345 0.017 0.000 1.213 326 W CB 0.583 30.094 29.460 0.086 0.000 1.171 326 W HN 0.338 nan 8.180 nan 0.000 0.557 327 L N 4.816 126.163 121.223 0.207 0.000 2.287 327 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 327 L C 0.469 177.375 176.870 0.060 0.000 1.022 327 L CA -0.604 54.324 54.840 0.146 0.000 0.814 327 L CB 0.926 42.931 42.059 -0.091 0.000 1.217 327 L HN 0.630 nan 8.230 nan 0.000 0.420 328 H N 2.161 121.474 119.070 0.406 0.000 3.540 328 H HA 0.217 4.773 4.556 -0.000 0.000 0.259 328 H C 0.855 176.368 175.328 0.308 0.000 1.197 328 H CA 0.400 56.644 56.048 0.327 0.000 1.136 328 H CB 1.622 31.504 29.762 0.201 0.000 1.605 328 H HN 0.855 nan 8.280 nan 0.000 0.657 331 E N 0.000 120.246 120.200 0.077 0.000 2.725 331 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 331 E CA 0.000 56.433 56.400 0.055 0.000 0.976 331 E CB 0.000 29.738 29.700 0.064 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440