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 3itt_1_A DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQKHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.831 175.800 0.051 0.000 0.967 4 F CA 0.000 58.017 58.000 0.028 0.000 1.383 4 F CB 0.000 39.012 39.000 0.020 0.000 1.145 5 R N 1.247 121.874 120.500 0.211 0.000 2.096 5 R HA 0.070 4.406 4.340 -0.006 0.000 0.235 5 R C 0.472 176.905 176.300 0.221 0.000 1.127 5 R CA 1.136 57.361 56.100 0.208 0.000 0.968 5 R CB 0.052 30.423 30.300 0.118 0.000 0.861 5 R HN 0.319 nan 8.270 nan 0.000 0.440 6 I N 0.920 121.588 120.570 0.164 0.000 2.378 6 I HA 0.264 4.430 4.170 -0.006 0.000 0.291 6 I C 0.192 176.364 176.117 0.092 0.000 0.992 6 I CA -1.727 59.642 61.300 0.116 0.000 1.154 6 I CB 1.122 39.155 38.000 0.055 0.000 1.315 6 I HN -0.071 nan 8.210 nan 0.000 0.448 7 A N 6.093 128.955 122.820 0.069 0.000 2.567 7 A HA 0.020 4.336 4.320 -0.006 0.000 0.240 7 A C 1.275 178.822 177.584 -0.062 0.000 1.053 7 A CA 0.193 52.243 52.037 0.023 0.000 0.755 7 A CB 0.102 19.114 19.000 0.020 0.000 0.978 7 A HN 0.834 nan 8.150 nan 0.000 0.507 8 Q N 1.119 120.821 119.800 -0.163 0.000 2.124 8 Q HA -0.201 4.136 4.340 -0.006 0.000 0.202 8 Q C 1.405 177.324 176.000 -0.135 0.000 0.977 8 Q CA 1.575 57.232 55.803 -0.243 0.000 0.850 8 Q CB -0.136 28.366 28.738 -0.394 0.000 0.901 8 Q HN 1.009 nan 8.270 nan 0.000 0.429 9 D N 0.275 120.621 120.400 -0.089 0.000 2.178 9 D HA -0.137 4.499 4.640 -0.006 0.000 0.201 9 D C 1.835 178.108 176.300 -0.046 0.000 0.980 9 D CA 1.105 55.070 54.000 -0.059 0.000 0.842 9 D CB -0.301 40.476 40.800 -0.037 0.000 0.948 9 D HN 0.116 nan 8.370 nan 0.000 0.472 10 V N 1.113 121.004 119.914 -0.039 0.000 2.307 10 V HA -0.224 3.892 4.120 -0.006 0.000 0.245 10 V C 3.013 179.088 176.094 -0.031 0.000 1.045 10 V CA 1.333 63.617 62.300 -0.026 0.000 1.024 10 V CB -0.468 31.347 31.823 -0.014 0.000 0.651 10 V HN 0.104 nan 8.190 nan 0.000 0.449 11 V N 0.542 120.429 119.914 -0.044 0.000 2.255 11 V HA -0.296 3.820 4.120 -0.006 0.000 0.247 11 V C 2.774 178.840 176.094 -0.047 0.000 1.051 11 V CA 2.196 64.469 62.300 -0.045 0.000 1.018 11 V CB -1.384 30.400 31.823 -0.066 0.000 0.641 11 V HN 0.552 nan 8.190 nan 0.000 0.445 12 A N 0.583 123.368 122.820 -0.060 0.000 1.873 12 A HA -0.332 3.984 4.320 -0.006 0.000 0.218 12 A C 2.399 179.960 177.584 -0.039 0.000 1.193 12 A CA 2.621 54.626 52.037 -0.053 0.000 0.629 12 A CB -0.678 18.286 19.000 -0.059 0.000 0.826 12 A HN 0.581 nan 8.150 nan 0.000 0.447 13 R N -0.645 119.835 120.500 -0.034 0.000 2.081 13 R HA -0.157 4.179 4.340 -0.006 0.000 0.235 13 R C 1.738 178.025 176.300 -0.022 0.000 1.131 13 R CA 1.810 57.894 56.100 -0.026 0.000 0.960 13 R CB -0.247 30.039 30.300 -0.023 0.000 0.856 13 R HN 0.429 nan 8.270 nan 0.000 0.436 14 E N 0.419 120.606 120.200 -0.021 0.000 2.152 14 E HA -0.101 4.245 4.350 -0.006 0.000 0.192 14 E C 1.512 178.101 176.600 -0.018 0.000 0.983 14 E CA 0.763 57.154 56.400 -0.015 0.000 0.818 14 E CB -0.226 29.468 29.700 -0.010 0.000 0.758 14 E HN 0.416 nan 8.360 nan 0.000 0.467 15 N N 1.295 119.981 118.700 -0.024 0.000 2.171 15 N HA -0.100 4.636 4.740 -0.006 0.000 0.184 15 N C 1.272 176.766 175.510 -0.027 0.000 1.021 15 N CA 0.881 53.914 53.050 -0.027 0.000 0.854 15 N CB -0.208 38.258 38.487 -0.034 0.000 0.994 15 N HN 0.160 nan 8.380 nan 0.000 0.426 16 D N 0.459 120.843 120.400 -0.027 0.000 2.144 16 D HA -0.144 4.492 4.640 -0.006 0.000 0.199 16 D C 1.868 178.156 176.300 -0.020 0.000 0.984 16 D CA 0.591 54.577 54.000 -0.025 0.000 0.834 16 D CB -0.064 40.721 40.800 -0.024 0.000 0.955 16 D HN 0.297 nan 8.370 nan 0.000 0.465 17 R N 0.834 121.323 120.500 -0.018 0.000 2.120 17 R HA -0.048 4.288 4.340 -0.006 0.000 0.234 17 R C 1.427 177.719 176.300 -0.013 0.000 1.123 17 R CA 1.013 57.105 56.100 -0.014 0.000 0.975 17 R CB 0.179 30.472 30.300 -0.012 0.000 0.866 17 R HN 0.081 nan 8.270 nan 0.000 0.446 18 R N -0.960 119.531 120.500 -0.015 0.000 2.432 18 R HA 0.238 4.575 4.340 -0.006 0.000 0.260 18 R C 1.636 177.927 176.300 -0.016 0.000 0.935 18 R CA 0.308 56.400 56.100 -0.013 0.000 1.080 18 R CB 0.693 30.986 30.300 -0.012 0.000 1.155 18 R HN 0.129 nan 8.270 nan 0.000 0.531 19 A N 0.958 123.766 122.820 -0.021 0.000 1.865 19 A HA -0.222 4.094 4.320 -0.006 0.000 0.217 19 A C 2.155 179.726 177.584 -0.020 0.000 1.191 19 A CA 2.069 54.091 52.037 -0.026 0.000 0.623 19 A CB -0.657 18.325 19.000 -0.029 0.000 0.826 19 A HN 0.284 nan 8.150 nan 0.000 0.444 20 S N -0.408 115.283 115.700 -0.015 0.000 2.359 20 S HA -0.120 4.346 4.470 -0.006 0.000 0.224 20 S C 2.189 176.787 174.600 -0.004 0.000 1.035 20 S CA 1.901 60.095 58.200 -0.010 0.000 1.018 20 S CB -0.551 62.643 63.200 -0.009 0.000 0.876 20 S HN 0.896 nan 8.310 nan 0.000 0.448 21 A N 1.098 123.915 122.820 -0.004 0.000 1.933 21 A HA 0.020 4.336 4.320 -0.006 0.000 0.218 21 A C 2.159 179.749 177.584 0.009 0.000 1.175 21 A CA 1.616 53.654 52.037 0.000 0.000 0.628 21 A CB -0.824 18.174 19.000 -0.003 0.000 0.814 21 A HN 0.587 nan 8.150 nan 0.000 0.444 22 L N 0.033 121.259 121.223 0.006 0.000 2.046 22 L HA -0.117 4.219 4.340 -0.006 0.000 0.208 22 L C 2.238 179.133 176.870 0.041 0.000 1.077 22 L CA 2.611 57.462 54.840 0.019 0.000 0.747 22 L CB -0.602 41.451 42.059 -0.009 0.000 0.896 22 L HN 0.446 nan 8.230 nan 0.000 0.432 23 K N -0.724 119.684 120.400 0.014 0.000 2.009 23 K HA -0.216 4.100 4.320 -0.006 0.000 0.210 23 K C 1.969 178.606 176.600 0.063 0.000 1.049 23 K CA 1.758 58.060 56.287 0.026 0.000 0.929 23 K CB -0.097 32.404 32.500 0.002 0.000 0.714 23 K HN 0.343 nan 8.250 nan 0.000 0.440 24 E N 1.219 121.442 120.200 0.038 0.000 2.038 24 E HA -0.202 4.145 4.350 -0.006 0.000 0.195 24 E C 1.861 178.484 176.600 0.039 0.000 1.000 24 E CA 1.360 57.779 56.400 0.031 0.000 0.803 24 E CB -0.420 29.288 29.700 0.013 0.000 0.750 24 E HN 0.436 nan 8.360 nan 0.000 0.448 25 D N -0.237 120.189 120.400 0.043 0.000 2.117 25 D HA -0.151 4.485 4.640 -0.006 0.000 0.198 25 D C 1.972 178.302 176.300 0.051 0.000 0.982 25 D CA 0.783 54.802 54.000 0.032 0.000 0.828 25 D CB -0.444 40.370 40.800 0.024 0.000 0.967 25 D HN 0.227 nan 8.370 nan 0.000 0.464 26 Y N 1.924 122.207 120.300 -0.029 0.000 2.163 26 Y HA -0.156 4.390 4.550 -0.007 0.000 0.288 26 Y C 2.148 178.032 175.900 -0.027 0.000 1.136 26 Y CA 1.621 59.703 58.100 -0.029 0.000 1.147 26 Y CB 0.104 38.549 38.460 -0.025 0.000 0.987 26 Y HN -0.046 nan 8.280 nan 0.000 0.509 27 E N -0.157 120.143 120.200 0.168 0.000 2.150 27 E HA -0.179 4.168 4.350 -0.006 0.000 0.193 27 E C 2.308 178.899 176.600 -0.015 0.000 0.985 27 E CA 0.789 57.237 56.400 0.080 0.000 0.814 27 E CB -0.260 29.492 29.700 0.086 0.000 0.752 27 E HN 0.576 nan 8.360 nan 0.000 0.466 28 A N 1.506 124.314 122.820 -0.020 0.000 1.873 28 A HA -0.145 4.171 4.320 -0.006 0.000 0.215 28 A C 2.195 179.730 177.584 -0.082 0.000 1.186 28 A CA 0.959 52.971 52.037 -0.042 0.000 0.616 28 A CB -0.545 18.436 19.000 -0.032 0.000 0.823 28 A HN 0.226 nan 8.150 nan 0.000 0.442 29 L N 0.307 121.458 121.223 -0.119 0.000 2.083 29 L HA -0.026 4.310 4.340 -0.006 0.000 0.209 29 L C 2.340 179.089 176.870 -0.202 0.000 1.083 29 L CA 2.335 57.076 54.840 -0.165 0.000 0.752 29 L CB -1.052 40.883 42.059 -0.208 0.000 0.899 29 L HN 0.298 nan 8.230 nan 0.000 0.433 30 G N -1.077 107.567 108.800 -0.261 0.000 2.418 30 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.217 30 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.217 30 G C 1.575 176.402 174.900 -0.122 0.000 1.158 30 G CA 0.787 45.746 45.100 -0.236 0.000 0.771 30 G HN 0.638 nan 8.290 nan 0.000 0.545 31 A N 0.912 123.679 122.820 -0.087 0.000 1.929 31 A HA -0.062 4.255 4.320 -0.006 0.000 0.216 31 A C 2.200 179.749 177.584 -0.059 0.000 1.176 31 A CA 1.762 53.766 52.037 -0.056 0.000 0.628 31 A CB -0.511 18.465 19.000 -0.040 0.000 0.816 31 A HN 0.436 nan 8.150 nan 0.000 0.444 32 N N 0.467 119.124 118.700 -0.072 0.000 2.142 32 N HA -0.108 4.629 4.740 -0.006 0.000 0.186 32 N C 1.754 177.223 175.510 -0.068 0.000 1.023 32 N CA 1.521 54.531 53.050 -0.066 0.000 0.852 32 N CB -0.256 38.187 38.487 -0.074 0.000 0.998 32 N HN 0.493 nan 8.380 nan 0.000 0.424 33 L N 0.845 122.016 121.223 -0.087 0.000 2.046 33 L HA -0.105 4.231 4.340 -0.006 0.000 0.208 33 L C 2.746 179.580 176.870 -0.061 0.000 1.077 33 L CA 1.209 56.000 54.840 -0.081 0.000 0.747 33 L CB -0.592 41.402 42.059 -0.109 0.000 0.896 33 L HN 0.175 nan 8.230 nan 0.000 0.432 34 A N 0.164 122.949 122.820 -0.058 0.000 1.908 34 A HA -0.226 4.090 4.320 -0.006 0.000 0.218 34 A C 2.347 179.912 177.584 -0.032 0.000 1.181 34 A CA 1.536 53.548 52.037 -0.041 0.000 0.627 34 A CB -0.524 18.454 19.000 -0.036 0.000 0.818 34 A HN 0.332 nan 8.150 nan 0.000 0.445 35 R N -0.956 119.524 120.500 -0.033 0.000 2.193 35 R HA -0.040 4.296 4.340 -0.006 0.000 0.229 35 R C 1.562 177.848 176.300 -0.023 0.000 1.110 35 R CA 1.218 57.302 56.100 -0.026 0.000 0.988 35 R CB -0.150 30.134 30.300 -0.027 0.000 0.871 35 R HN 0.451 nan 8.270 nan 0.000 0.458 36 R N -0.654 119.829 120.500 -0.028 0.000 2.359 36 R HA 0.116 4.452 4.340 -0.006 0.000 0.231 36 R C 0.659 176.948 176.300 -0.019 0.000 0.913 36 R CA 0.447 56.534 56.100 -0.022 0.000 1.075 36 R CB 0.897 31.181 30.300 -0.027 0.000 1.087 36 R HN 0.277 nan 8.270 nan 0.000 0.515 37 G N 0.749 109.536 108.800 -0.021 0.000 2.176 37 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.252 37 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.252 37 G C -0.121 174.766 174.900 -0.022 0.000 1.024 37 G CA 0.103 45.192 45.100 -0.019 0.000 0.755 37 G HN 0.154 nan 8.290 nan 0.000 0.507 38 V N 0.379 120.274 119.914 -0.031 0.000 2.555 38 V HA 0.525 4.642 4.120 -0.006 0.000 0.302 38 V C -0.288 175.780 176.094 -0.043 0.000 1.038 38 V CA -0.958 61.319 62.300 -0.037 0.000 0.887 38 V CB 2.014 33.809 31.823 -0.047 0.000 0.991 38 V HN 0.311 nan 8.190 nan 0.000 0.434 39 D N 3.608 123.987 120.400 -0.035 0.000 2.380 39 D HA 0.190 4.826 4.640 -0.006 0.000 0.230 39 D C 0.977 177.254 176.300 -0.040 0.000 1.154 39 D CA -0.124 53.859 54.000 -0.029 0.000 0.859 39 D CB 1.310 42.103 40.800 -0.012 0.000 1.045 39 D HN 0.567 nan 8.370 nan 0.000 0.495 40 I N 3.528 124.058 120.570 -0.067 0.000 2.264 40 I HA -0.241 3.926 4.170 -0.006 0.000 0.248 40 I C 1.611 177.720 176.117 -0.012 0.000 1.111 40 I CA 1.139 62.377 61.300 -0.102 0.000 1.382 40 I CB 0.382 38.229 38.000 -0.256 0.000 1.060 40 I HN 0.343 nan 8.210 nan 0.000 0.418 41 E N 1.006 121.230 120.200 0.041 0.000 2.110 41 E HA -0.205 4.141 4.350 -0.006 0.000 0.193 41 E C 2.224 178.856 176.600 0.053 0.000 0.988 41 E CA 1.325 57.778 56.400 0.088 0.000 0.804 41 E CB -0.362 29.385 29.700 0.078 0.000 0.745 41 E HN 0.651 nan 8.360 nan 0.000 0.458 42 A N 0.971 123.806 122.820 0.024 0.000 1.933 42 A HA -0.118 4.198 4.320 -0.006 0.000 0.218 42 A C 2.600 180.190 177.584 0.010 0.000 1.175 42 A CA 1.300 53.347 52.037 0.017 0.000 0.628 42 A CB -0.522 18.481 19.000 0.005 0.000 0.814 42 A HN 0.132 nan 8.150 nan 0.000 0.444 43 V N -0.421 119.488 119.914 -0.009 0.000 2.307 43 V HA -0.205 3.911 4.120 -0.006 0.000 0.245 43 V C 2.710 178.807 176.094 0.004 0.000 1.045 43 V CA 2.424 64.704 62.300 -0.033 0.000 1.024 43 V CB -1.357 30.423 31.823 -0.070 0.000 0.651 43 V HN 0.575 nan 8.190 nan 0.000 0.449 44 T N 0.599 115.179 114.554 0.043 0.000 2.759 44 T HA -0.171 4.175 4.350 -0.006 0.000 0.269 44 T C 2.045 176.784 174.700 0.065 0.000 1.042 44 T CA 1.597 63.746 62.100 0.081 0.000 1.140 44 T CB -0.432 68.531 68.868 0.159 0.000 0.864 44 T HN 0.565 nan 8.240 nan 0.000 0.455 45 A N 1.602 124.456 122.820 0.057 0.000 1.933 45 A HA -0.100 4.216 4.320 -0.006 0.000 0.218 45 A C 2.275 179.892 177.584 0.055 0.000 1.175 45 A CA 1.411 53.478 52.037 0.051 0.000 0.628 45 A CB -0.337 18.690 19.000 0.045 0.000 0.814 45 A HN 0.439 nan 8.150 nan 0.000 0.444 46 K N -0.595 119.847 120.400 0.069 0.000 2.116 46 K HA 0.033 4.350 4.320 -0.006 0.000 0.203 46 K C 1.804 178.518 176.600 0.190 0.000 1.052 46 K CA 1.058 57.418 56.287 0.122 0.000 0.952 46 K CB -0.167 32.412 32.500 0.131 0.000 0.729 46 K HN 0.297 nan 8.250 nan 0.000 0.446 47 V N 2.735 122.743 119.914 0.157 0.000 2.427 47 V HA -0.226 3.890 4.120 -0.006 0.000 0.248 47 V C 2.169 178.305 176.094 0.070 0.000 1.051 47 V CA 1.997 64.400 62.300 0.172 0.000 1.048 47 V CB -0.578 31.295 31.823 0.084 0.000 0.666 47 V HN 0.462 nan 8.190 nan 0.000 0.456 48 E N -0.219 120.004 120.200 0.039 0.000 2.472 48 E HA -0.171 4.176 4.350 -0.006 0.000 0.200 48 E C 1.502 178.051 176.600 -0.086 0.000 1.046 48 E CA 0.635 57.047 56.400 0.019 0.000 0.871 48 E CB -0.072 29.655 29.700 0.045 0.000 0.806 48 E HN 0.367 nan 8.360 nan 0.000 0.533 49 K N 0.385 120.664 120.400 -0.201 0.000 2.358 49 K HA 0.142 4.458 4.320 -0.006 0.000 0.197 49 K C -0.433 175.542 176.600 -1.042 0.000 1.025 49 K CA -0.247 55.712 56.287 -0.547 0.000 1.104 49 K CB 0.050 32.416 32.500 -0.223 0.000 0.855 49 K HN 0.121 nan 8.250 nan 0.000 0.531 50 F N 1.724 121.209 119.950 -0.775 0.000 2.421 50 F HA 0.264 4.788 4.527 -0.006 0.000 0.358 50 F C -0.573 174.865 175.800 -0.604 0.000 1.115 50 F CA -0.787 56.775 58.000 -0.730 0.000 1.160 50 F CB 0.207 38.761 39.000 -0.744 0.000 1.123 50 F HN -0.225 nan 8.300 nan 0.000 0.508 51 F N 5.163 124.710 119.950 -0.671 0.000 2.522 51 F HA 0.684 5.207 4.527 -0.007 0.000 0.324 51 F C -0.507 175.021 175.800 -0.454 0.000 1.077 51 F CA -1.459 56.306 58.000 -0.392 0.000 0.944 51 F CB 1.558 40.419 39.000 -0.232 0.000 1.175 51 F HN 0.178 nan 8.300 nan 0.000 0.468 52 V N 1.924 121.866 119.914 0.046 0.000 2.686 52 V HA 0.828 4.944 4.120 -0.006 0.000 0.306 52 V C -0.686 175.460 176.094 0.087 0.000 1.065 52 V CA -0.831 61.536 62.300 0.111 0.000 0.894 52 V CB 1.518 33.466 31.823 0.207 0.000 1.004 52 V HN 1.045 nan 8.190 nan 0.000 0.424 53 A N 5.760 128.632 122.820 0.087 0.000 2.425 53 A HA 0.627 4.943 4.320 -0.006 0.000 0.249 53 A C -0.041 177.535 177.584 -0.014 0.000 1.084 53 A CA 0.190 52.238 52.037 0.018 0.000 0.781 53 A CB 0.638 19.656 19.000 0.030 0.000 1.019 53 A HN 1.782 nan 8.150 nan 0.000 0.490 54 V N 0.828 120.695 119.914 -0.077 0.000 2.481 54 V HA 0.645 4.761 4.120 -0.006 0.000 0.286 54 V C -2.483 173.465 176.094 -0.243 0.000 1.042 54 V CA -2.369 59.851 62.300 -0.134 0.000 0.928 54 V CB 1.312 33.061 31.823 -0.123 0.000 0.986 54 V HN 0.782 nan 8.190 nan 0.000 0.462 55 P HA 0.203 nan 4.420 nan 0.000 0.281 55 P C 0.857 177.777 177.300 -0.633 0.000 1.252 55 P CA -0.032 62.496 63.100 -0.953 0.000 0.778 55 P CB 1.795 32.458 31.700 -1.728 0.000 0.895 56 S N 2.932 118.441 115.700 -0.320 0.000 2.382 56 S HA -0.180 4.287 4.470 -0.006 0.000 0.228 56 S C 1.533 176.186 174.600 0.089 0.000 1.027 56 S CA 0.778 58.987 58.200 0.015 0.000 0.991 56 S CB -1.474 61.876 63.200 0.250 0.000 0.823 56 S HN 0.696 nan 8.310 nan 0.000 0.469 57 W N 1.855 123.286 121.300 0.218 0.000 2.961 57 W HA 0.535 5.192 4.660 -0.006 0.000 0.240 57 W C 1.648 178.219 176.519 0.086 0.000 1.305 57 W CA -0.205 57.227 57.345 0.146 0.000 1.465 57 W CB -0.700 28.926 29.460 0.277 0.000 1.135 57 W HN 0.227 nan 8.180 nan 0.000 0.688 58 G N 0.653 109.329 108.800 -0.207 0.000 2.986 58 G HA2 -0.063 3.893 3.960 -0.006 0.000 0.213 58 G HA3 -0.063 3.893 3.960 -0.006 0.000 0.213 58 G C 1.130 176.091 174.900 0.103 0.000 1.156 58 G CA 0.546 45.627 45.100 -0.032 0.000 0.763 58 G HN 0.271 nan 8.290 nan 0.000 0.547 59 V N 0.876 120.807 119.914 0.029 0.000 3.041 59 V HA 0.338 4.454 4.120 -0.006 0.000 0.260 59 V C 1.433 177.568 176.094 0.069 0.000 1.105 59 V CA 1.158 63.476 62.300 0.030 0.000 1.125 59 V CB -0.346 31.488 31.823 0.017 0.000 0.730 59 V HN 0.235 nan 8.190 nan 0.000 0.479 60 G N -0.317 108.533 108.800 0.084 0.000 2.412 60 G HA2 0.439 4.396 3.960 -0.006 0.000 0.318 60 G HA3 0.439 4.396 3.960 -0.006 0.000 0.318 60 G C -0.300 174.659 174.900 0.099 0.000 1.146 60 G CA -0.196 44.950 45.100 0.076 0.000 0.882 60 G HN 0.221 nan 8.290 nan 0.000 0.501 61 T N 0.822 115.431 114.554 0.093 0.000 2.928 61 T HA 0.409 4.755 4.350 -0.006 0.000 0.305 61 T C 1.074 175.825 174.700 0.084 0.000 1.035 61 T CA 0.667 62.834 62.100 0.112 0.000 1.145 61 T CB 1.013 69.948 68.868 0.111 0.000 0.963 61 T HN 0.713 nan 8.240 nan 0.000 0.545 62 G N 0.937 109.793 108.800 0.094 0.000 2.532 62 G HA2 0.754 4.711 3.960 -0.006 0.000 0.291 62 G HA3 0.754 4.711 3.960 -0.006 0.000 0.291 62 G C 0.005 174.942 174.900 0.062 0.000 1.349 62 G CA -0.247 44.888 45.100 0.058 0.000 1.038 62 G HN 1.010 nan 8.290 nan 0.000 0.518 63 G N -2.199 106.628 108.800 0.045 0.000 2.619 63 G HA2 0.688 4.645 3.960 -0.006 0.000 0.305 63 G HA3 0.688 4.645 3.960 -0.006 0.000 0.305 63 G C -0.516 174.417 174.900 0.055 0.000 1.330 63 G CA 0.483 45.611 45.100 0.047 0.000 0.789 63 G HN 1.234 nan 8.290 nan 0.000 0.487 64 T N -3.002 111.592 114.554 0.067 0.000 2.807 64 T HA 0.483 4.829 4.350 -0.006 0.000 0.277 64 T C 1.356 176.069 174.700 0.021 0.000 1.006 64 T CA -0.067 62.085 62.100 0.086 0.000 1.006 64 T CB 1.697 70.683 68.868 0.197 0.000 1.274 64 T HN 0.834 nan 8.240 nan 0.000 0.569 65 R N -0.588 119.881 120.500 -0.053 0.000 2.280 65 R HA 0.121 4.457 4.340 -0.006 0.000 0.207 65 R C 1.105 177.233 176.300 -0.288 0.000 1.043 65 R CA 0.969 56.954 56.100 -0.192 0.000 1.006 65 R CB -0.674 29.453 30.300 -0.288 0.000 0.885 65 R HN 0.483 nan 8.270 nan 0.000 0.467 66 F N 1.032 120.985 119.950 0.005 0.000 2.387 66 F HA 0.365 4.888 4.527 -0.006 0.000 0.294 66 F C 1.137 176.903 175.800 -0.058 0.000 1.093 66 F CA 0.658 58.656 58.000 -0.004 0.000 1.420 66 F CB 0.363 39.380 39.000 0.027 0.000 1.086 66 F HN 0.214 nan 8.300 nan 0.000 0.531 67 A N -0.473 122.374 122.820 0.046 0.000 2.549 67 A HA 0.640 4.956 4.320 -0.006 0.000 0.291 67 A C -1.247 176.124 177.584 -0.354 0.000 1.034 67 A CA -0.854 51.044 52.037 -0.231 0.000 0.655 67 A CB 0.938 19.679 19.000 -0.431 0.000 1.299 67 A HN 0.053 nan 8.150 nan 0.000 0.427 68 R N 0.090 120.272 120.500 -0.531 0.000 2.575 68 R HA 0.709 5.045 4.340 -0.006 0.000 0.293 68 R C -2.130 173.855 176.300 -0.525 0.000 0.983 68 R CA -0.473 55.409 56.100 -0.363 0.000 0.887 68 R CB 0.889 31.094 30.300 -0.158 0.000 1.184 68 R HN 0.583 nan 8.270 nan 0.000 0.445 69 F N 5.679 125.658 119.950 0.048 0.000 2.449 69 F HA 0.344 4.868 4.527 -0.005 0.000 0.344 69 F C -1.624 174.202 175.800 0.044 0.000 1.180 69 F CA -2.020 56.007 58.000 0.044 0.000 1.209 69 F CB 0.877 39.904 39.000 0.046 0.000 1.440 69 F HN 0.323 nan 8.300 nan 0.000 0.526 70 P HA 0.166 nan 4.420 nan 0.000 0.269 70 P C 0.347 177.719 177.300 0.120 0.000 1.217 70 P CA 0.117 63.283 63.100 0.110 0.000 0.783 70 P CB 1.317 33.056 31.700 0.065 0.000 0.898 71 G N 0.414 109.274 108.800 0.101 0.000 2.795 71 G HA2 0.573 4.529 3.960 -0.006 0.000 0.267 71 G HA3 0.573 4.529 3.960 -0.006 0.000 0.267 71 G C -0.414 174.529 174.900 0.073 0.000 1.362 71 G CA -0.432 44.722 45.100 0.090 0.000 1.048 71 G HN 0.674 nan 8.290 nan 0.000 0.547 72 T N -3.290 111.303 114.554 0.065 0.000 2.899 72 T HA 0.459 4.805 4.350 -0.006 0.000 0.284 72 T C 1.180 175.910 174.700 0.050 0.000 1.004 72 T CA 0.693 62.822 62.100 0.049 0.000 1.043 72 T CB 1.101 69.990 68.868 0.035 0.000 1.013 72 T HN 2.173 nan 8.240 nan 0.000 0.518 73 G N 1.379 110.198 108.800 0.033 0.000 2.323 73 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.292 73 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.292 73 G C -0.059 174.872 174.900 0.053 0.000 1.040 73 G CA -0.182 44.935 45.100 0.028 0.000 0.942 73 G HN 0.880 nan 8.290 nan 0.000 0.506 74 E N 0.228 120.461 120.200 0.054 0.000 2.392 74 E HA 0.187 4.533 4.350 -0.006 0.000 0.264 74 E C -1.989 174.647 176.600 0.060 0.000 1.024 74 E CA -1.596 54.840 56.400 0.060 0.000 0.903 74 E CB 0.382 30.111 29.700 0.049 0.000 0.963 74 E HN 0.205 nan 8.360 nan 0.000 0.432 75 P HA 0.035 nan 4.420 nan 0.000 0.263 75 P C 0.460 177.800 177.300 0.067 0.000 1.195 75 P CA 0.260 63.407 63.100 0.078 0.000 0.762 75 P CB 0.466 32.217 31.700 0.084 0.000 0.799 76 R N 2.031 122.576 120.500 0.076 0.000 2.090 76 R HA 0.142 4.478 4.340 -0.006 0.000 0.228 76 R C 1.316 177.666 176.300 0.084 0.000 1.110 76 R CA 1.144 57.287 56.100 0.073 0.000 0.973 76 R CB -0.144 30.203 30.300 0.078 0.000 0.869 76 R HN 0.621 nan 8.270 nan 0.000 0.440 77 G N -0.900 107.964 108.800 0.106 0.000 2.634 77 G HA2 0.188 4.144 3.960 -0.006 0.000 0.309 77 G HA3 0.188 4.144 3.960 -0.006 0.000 0.309 77 G C -0.186 174.765 174.900 0.086 0.000 1.299 77 G CA -0.679 44.486 45.100 0.108 0.000 0.798 77 G HN -0.005 nan 8.290 nan 0.000 0.490 78 I N -0.411 120.167 120.570 0.014 0.000 2.264 78 I HA 0.024 4.190 4.170 -0.006 0.000 0.248 78 I C 2.238 178.261 176.117 -0.156 0.000 1.111 78 I CA 1.548 62.789 61.300 -0.097 0.000 1.382 78 I CB -0.429 37.428 38.000 -0.238 0.000 1.060 78 I HN 0.381 nan 8.210 nan 0.000 0.418 79 F N 0.711 120.729 119.950 0.114 0.000 2.186 79 F HA -0.159 4.364 4.527 -0.006 0.000 0.299 79 F C 2.320 178.177 175.800 0.095 0.000 1.090 79 F CA 1.509 59.570 58.000 0.102 0.000 1.307 79 F CB -0.955 38.095 39.000 0.083 0.000 1.019 79 F HN 0.101 nan 8.300 nan 0.000 0.489 80 D N 0.219 120.760 120.400 0.234 0.000 2.144 80 D HA -0.116 4.520 4.640 -0.006 0.000 0.200 80 D C 2.105 178.490 176.300 0.143 0.000 0.978 80 D CA 1.081 55.184 54.000 0.172 0.000 0.833 80 D CB -0.223 40.660 40.800 0.138 0.000 0.961 80 D HN 0.222 nan 8.370 nan 0.000 0.470 81 K N 0.088 120.555 120.400 0.112 0.000 2.057 81 K HA -0.030 4.286 4.320 -0.006 0.000 0.207 81 K C 2.240 178.885 176.600 0.074 0.000 1.049 81 K CA 0.562 56.902 56.287 0.088 0.000 0.931 81 K CB -0.068 32.480 32.500 0.081 0.000 0.714 81 K HN 0.149 nan 8.250 nan 0.000 0.440 82 L N 1.027 122.298 121.223 0.081 0.000 2.083 82 L HA -0.203 4.133 4.340 -0.006 0.000 0.209 82 L C 1.760 178.672 176.870 0.071 0.000 1.083 82 L CA 0.993 55.873 54.840 0.066 0.000 0.752 82 L CB -0.433 41.687 42.059 0.102 0.000 0.899 82 L HN 0.173 nan 8.230 nan 0.000 0.433 83 D N 0.094 120.568 120.400 0.122 0.000 2.144 83 D HA -0.174 4.462 4.640 -0.006 0.000 0.199 83 D C 1.754 178.136 176.300 0.136 0.000 0.984 83 D CA 1.170 55.255 54.000 0.142 0.000 0.834 83 D CB -0.114 40.799 40.800 0.189 0.000 0.955 83 D HN 0.295 nan 8.370 nan 0.000 0.465 84 D N -0.588 119.891 120.400 0.132 0.000 2.162 84 D HA -0.055 4.582 4.640 -0.006 0.000 0.203 84 D C 2.118 178.399 176.300 -0.031 0.000 0.967 84 D CA 0.352 54.405 54.000 0.087 0.000 0.840 84 D CB -0.460 40.413 40.800 0.122 0.000 0.972 84 D HN 0.214 nan 8.370 nan 0.000 0.482 85 C N 1.152 120.436 119.300 -0.027 0.000 2.422 85 C HA 0.005 4.461 4.460 -0.006 0.000 0.279 85 C C 2.853 177.791 174.990 -0.086 0.000 1.305 85 C CA 0.645 59.619 59.018 -0.073 0.000 1.757 85 C CB -0.954 26.740 27.740 -0.076 0.000 1.962 85 C HN 0.350 nan 8.230 nan 0.000 0.499 86 A N 0.189 122.973 122.820 -0.060 0.000 1.972 86 A HA -0.087 4.229 4.320 -0.006 0.000 0.219 86 A C 2.256 179.796 177.584 -0.073 0.000 1.169 86 A CA 1.905 53.907 52.037 -0.058 0.000 0.635 86 A CB -0.560 18.428 19.000 -0.020 0.000 0.810 86 A HN 0.387 nan 8.150 nan 0.000 0.446 87 V N 0.168 120.008 119.914 -0.124 0.000 2.358 87 V HA -0.249 3.867 4.120 -0.006 0.000 0.246 87 V C 2.398 178.401 176.094 -0.152 0.000 1.047 87 V CA 1.975 64.159 62.300 -0.192 0.000 1.035 87 V CB -0.621 30.951 31.823 -0.419 0.000 0.658 87 V HN 0.592 nan 8.190 nan 0.000 0.452 88 I N 0.015 120.490 120.570 -0.159 0.000 2.226 88 I HA -0.286 3.880 4.170 -0.006 0.000 0.245 88 I C 2.630 178.691 176.117 -0.094 0.000 1.100 88 I CA 1.811 63.025 61.300 -0.143 0.000 1.374 88 I CB -0.413 37.501 38.000 -0.144 0.000 1.057 88 I HN 0.355 nan 8.210 nan 0.000 0.413 89 Q N 1.186 120.935 119.800 -0.085 0.000 2.079 89 Q HA -0.253 4.083 4.340 -0.006 0.000 0.200 89 Q C 2.139 178.116 176.000 -0.037 0.000 0.974 89 Q CA 1.741 57.503 55.803 -0.067 0.000 0.840 89 Q CB -0.373 28.308 28.738 -0.094 0.000 0.898 89 Q HN 0.480 nan 8.270 nan 0.000 0.430 90 Q N -0.590 119.194 119.800 -0.026 0.000 2.084 90 Q HA -0.119 4.217 4.340 -0.006 0.000 0.202 90 Q C 1.920 177.920 176.000 0.000 0.000 0.978 90 Q CA 1.567 57.377 55.803 0.012 0.000 0.844 90 Q CB -0.025 28.742 28.738 0.048 0.000 0.898 90 Q HN 0.525 nan 8.270 nan 0.000 0.426 91 L N -0.451 120.760 121.223 -0.020 0.000 2.209 91 L HA -0.041 4.296 4.340 -0.006 0.000 0.207 91 L C 2.494 179.354 176.870 -0.016 0.000 1.094 91 L CA 1.461 56.290 54.840 -0.019 0.000 0.790 91 L CB -0.314 41.730 42.059 -0.025 0.000 0.932 91 L HN 0.355 nan 8.230 nan 0.000 0.447 92 T N -5.083 109.459 114.554 -0.020 0.000 3.023 92 T HA 0.069 4.415 4.350 -0.006 0.000 0.249 92 T C 1.143 175.860 174.700 0.029 0.000 1.050 92 T CA -0.363 61.735 62.100 -0.003 0.000 1.088 92 T CB 0.238 69.098 68.868 -0.013 0.000 0.946 92 T HN 0.092 nan 8.240 nan 0.000 0.480 93 R N 0.436 120.953 120.500 0.028 0.000 3.863 93 R HA -0.159 4.177 4.340 -0.006 0.000 0.313 93 R C 0.862 177.252 176.300 0.150 0.000 1.202 93 R CA 0.880 57.018 56.100 0.062 0.000 0.852 93 R CB -2.446 27.900 30.300 0.077 0.000 1.292 93 R HN 0.719 nan 8.270 nan 0.000 0.519 94 A N -0.327 122.569 122.820 0.126 0.000 2.431 94 A HA 0.170 4.486 4.320 -0.006 0.000 0.239 94 A C 0.859 178.545 177.584 0.171 0.000 1.230 94 A CA 0.843 53.015 52.037 0.226 0.000 0.928 94 A CB 0.480 19.567 19.000 0.145 0.000 1.006 94 A HN 0.298 nan 8.150 nan 0.000 0.520 95 T N -2.559 112.013 114.554 0.029 0.000 3.585 95 T HA 0.346 4.693 4.350 -0.006 0.000 0.252 95 T C -1.948 172.663 174.700 -0.148 0.000 1.382 95 T CA -0.983 61.090 62.100 -0.044 0.000 1.584 95 T CB 1.048 69.888 68.868 -0.048 0.000 0.892 95 T HN 0.094 nan 8.240 nan 0.000 0.671 96 P HA 0.017 nan 4.420 nan 0.000 0.229 96 P C -0.158 176.964 177.300 -0.295 0.000 1.160 96 P CA 0.317 63.216 63.100 -0.335 0.000 0.777 96 P CB 0.058 31.416 31.700 -0.571 0.000 0.814 97 N N -0.764 117.790 118.700 -0.243 0.000 2.314 97 N HA 0.385 5.121 4.740 -0.006 0.000 0.304 97 N C -1.141 174.260 175.510 -0.181 0.000 1.073 97 N CA -0.857 52.059 53.050 -0.224 0.000 0.822 97 N CB 2.439 40.835 38.487 -0.153 0.000 1.280 97 N HN -0.302 nan 8.380 nan 0.000 0.489 98 V N 1.118 120.896 119.914 -0.227 0.000 2.547 98 V HA 0.421 4.537 4.120 -0.006 0.000 0.299 98 V C -0.245 175.867 176.094 0.030 0.000 1.040 98 V CA -0.631 61.593 62.300 -0.127 0.000 0.913 98 V CB 1.759 33.485 31.823 -0.162 0.000 0.992 98 V HN 0.662 nan 8.190 nan 0.000 0.449 99 S N 5.361 121.084 115.700 0.037 0.000 2.422 99 S HA 0.612 5.078 4.470 -0.006 0.000 0.308 99 S C -0.317 174.452 174.600 0.282 0.000 1.097 99 S CA -0.457 57.835 58.200 0.153 0.000 1.099 99 S CB 0.471 63.740 63.200 0.114 0.000 0.976 99 S HN 0.459 nan 8.310 nan 0.000 0.471 100 L N 3.238 124.666 121.223 0.341 0.000 2.399 100 L HA 0.500 4.836 4.340 -0.006 0.000 0.265 100 L C 0.196 177.320 176.870 0.423 0.000 1.089 100 L CA -0.698 54.370 54.840 0.380 0.000 0.802 100 L CB 0.654 42.862 42.059 0.249 0.000 1.180 100 L HN 0.573 nan 8.230 nan 0.000 0.454 101 H N 2.706 122.009 119.070 0.389 0.000 2.609 101 H HA 0.448 5.000 4.556 -0.006 0.000 0.344 101 H C -1.045 174.320 175.328 0.062 0.000 1.040 101 H CA -0.569 55.597 56.048 0.197 0.000 1.216 101 H CB 1.845 31.720 29.762 0.188 0.000 1.529 101 H HN 0.220 nan 8.280 nan 0.000 0.519 102 I N 6.770 127.404 120.570 0.106 0.000 2.412 102 I HA 0.191 4.358 4.170 -0.006 0.000 0.296 102 I C -1.640 174.519 176.117 0.070 0.000 0.987 102 I CA -2.612 58.745 61.300 0.095 0.000 1.180 102 I CB 1.775 39.790 38.000 0.025 0.000 1.340 102 I HN 0.462 nan 8.210 nan 0.000 0.455 103 P HA -0.008 nan 4.420 nan 0.000 0.255 103 P C 1.105 178.519 177.300 0.190 0.000 1.248 103 P CA 0.360 63.516 63.100 0.094 0.000 0.807 103 P CB 0.223 31.975 31.700 0.087 0.000 1.150 104 W N 1.855 123.230 121.300 0.125 0.000 2.321 104 W HA -0.111 4.545 4.660 -0.006 0.000 0.306 104 W C 0.958 177.540 176.519 0.105 0.000 1.217 104 W CA 1.132 58.541 57.345 0.106 0.000 1.257 104 W CB -1.699 27.833 29.460 0.121 0.000 1.145 104 W HN 0.119 nan 8.180 nan 0.000 0.509 105 D N -0.394 120.217 120.400 0.351 0.000 2.342 105 D HA 0.018 4.654 4.640 -0.006 0.000 0.221 105 D C 0.485 176.838 176.300 0.088 0.000 1.101 105 D CA 0.137 54.254 54.000 0.195 0.000 0.837 105 D CB -0.215 40.713 40.800 0.214 0.000 0.938 105 D HN 0.057 nan 8.370 nan 0.000 0.508 106 K N 1.119 121.585 120.400 0.110 0.000 2.489 106 K HA 0.282 4.598 4.320 -0.006 0.000 0.278 106 K C -0.358 176.277 176.600 0.059 0.000 1.000 106 K CA 0.125 56.453 56.287 0.070 0.000 1.012 106 K CB 0.362 32.912 32.500 0.083 0.000 0.903 106 K HN 0.072 nan 8.250 nan 0.000 0.485 107 A N 3.404 126.253 122.820 0.047 0.000 2.490 107 A HA 0.148 4.464 4.320 -0.006 0.000 0.292 107 A C -1.693 175.945 177.584 0.090 0.000 1.047 107 A CA -0.875 51.222 52.037 0.099 0.000 0.632 107 A CB 0.482 19.550 19.000 0.113 0.000 1.323 107 A HN 0.801 nan 8.150 nan 0.000 0.448 108 D N 0.797 121.278 120.400 0.135 0.000 2.451 108 D HA 0.299 4.935 4.640 -0.006 0.000 0.254 108 D C -1.451 174.894 176.300 0.075 0.000 1.204 108 D CA -0.570 53.486 54.000 0.093 0.000 0.896 108 D CB 0.831 41.690 40.800 0.098 0.000 1.136 108 D HN 0.112 nan 8.370 nan 0.000 0.499 109 P HA -0.198 nan 4.420 nan 0.000 0.216 109 P C 0.825 178.121 177.300 -0.007 0.000 1.153 109 P CA 1.625 64.707 63.100 -0.030 0.000 0.858 109 P CB 0.160 31.836 31.700 -0.041 0.000 0.789 110 K N -0.346 120.068 120.400 0.023 0.000 2.097 110 K HA -0.164 4.152 4.320 -0.006 0.000 0.206 110 K C 2.064 178.709 176.600 0.074 0.000 1.049 110 K CA 1.320 57.629 56.287 0.037 0.000 0.933 110 K CB -0.321 32.197 32.500 0.031 0.000 0.717 110 K HN 0.291 nan 8.250 nan 0.000 0.442 111 E N 0.812 121.080 120.200 0.113 0.000 2.072 111 E HA -0.116 4.230 4.350 -0.006 0.000 0.190 111 E C 2.073 178.866 176.600 0.322 0.000 0.982 111 E CA 0.724 57.236 56.400 0.185 0.000 0.803 111 E CB -0.011 29.818 29.700 0.215 0.000 0.755 111 E HN 0.214 nan 8.360 nan 0.000 0.453 112 L N 0.884 122.261 121.223 0.257 0.000 2.017 112 L HA -0.203 4.133 4.340 -0.006 0.000 0.208 112 L C 2.546 179.543 176.870 0.212 0.000 1.073 112 L CA 1.082 56.032 54.840 0.183 0.000 0.745 112 L CB -0.320 41.671 42.059 -0.113 0.000 0.894 112 L HN 0.023 nan 8.230 nan 0.000 0.432 113 K N 0.647 121.100 120.400 0.088 0.000 2.057 113 K HA -0.141 4.175 4.320 -0.006 0.000 0.207 113 K C 1.983 178.703 176.600 0.200 0.000 1.049 113 K CA 1.643 58.027 56.287 0.162 0.000 0.931 113 K CB -0.332 32.205 32.500 0.062 0.000 0.714 113 K HN 0.234 nan 8.250 nan 0.000 0.440 114 A N 0.431 123.342 122.820 0.152 0.000 1.930 114 A HA -0.103 4.213 4.320 -0.006 0.000 0.217 114 A C 2.157 179.821 177.584 0.134 0.000 1.175 114 A CA 1.717 53.824 52.037 0.117 0.000 0.627 114 A CB -0.529 18.520 19.000 0.081 0.000 0.815 114 A HN 0.325 nan 8.150 nan 0.000 0.443 115 R N 0.142 120.764 120.500 0.205 0.000 2.090 115 R HA 0.009 4.345 4.340 -0.006 0.000 0.228 115 R C 2.101 178.503 176.300 0.170 0.000 1.110 115 R CA 1.819 58.044 56.100 0.208 0.000 0.973 115 R CB -1.324 29.193 30.300 0.361 0.000 0.869 115 R HN 0.347 nan 8.270 nan 0.000 0.440 116 G N 0.470 109.414 108.800 0.239 0.000 2.459 116 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.217 116 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.217 116 G C 0.987 175.905 174.900 0.031 0.000 1.183 116 G CA 1.022 46.191 45.100 0.115 0.000 0.776 116 G HN 0.357 nan 8.290 nan 0.000 0.552 117 D N 1.140 121.587 120.400 0.078 0.000 2.123 117 D HA -0.074 4.562 4.640 -0.006 0.000 0.196 117 D C 2.802 179.099 176.300 -0.006 0.000 0.992 117 D CA 1.268 55.285 54.000 0.027 0.000 0.833 117 D CB -0.492 40.335 40.800 0.045 0.000 0.954 117 D HN 0.320 nan 8.370 nan 0.000 0.455 118 A N 0.512 123.337 122.820 0.009 0.000 1.972 118 A HA -0.092 4.224 4.320 -0.006 0.000 0.219 118 A C 2.274 179.824 177.584 -0.056 0.000 1.169 118 A CA 0.875 52.899 52.037 -0.022 0.000 0.635 118 A CB -0.553 18.447 19.000 0.001 0.000 0.810 118 A HN 0.231 nan 8.150 nan 0.000 0.446 119 L N -1.637 119.563 121.223 -0.039 0.000 2.567 119 L HA 0.241 4.577 4.340 -0.006 0.000 0.225 119 L C 1.481 178.302 176.870 -0.083 0.000 1.119 119 L CA 0.484 55.289 54.840 -0.059 0.000 0.871 119 L CB -0.087 41.955 42.059 -0.028 0.000 1.036 119 L HN 0.554 nan 8.230 nan 0.000 0.459 120 G N 1.075 109.823 108.800 -0.086 0.000 2.171 120 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.238 120 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.238 120 G C -0.235 174.580 174.900 -0.141 0.000 1.039 120 G CA -0.214 44.827 45.100 -0.098 0.000 0.759 120 G HN 0.194 nan 8.290 nan 0.000 0.501 121 L N -0.339 120.779 121.223 -0.175 0.000 2.362 121 L HA 0.832 5.168 4.340 -0.006 0.000 0.271 121 L C 0.944 177.577 176.870 -0.394 0.000 1.002 121 L CA -0.557 54.111 54.840 -0.287 0.000 0.818 121 L CB 2.064 43.928 42.059 -0.324 0.000 1.298 121 L HN 0.247 nan 8.230 nan 0.000 0.420 122 G N 0.589 109.126 108.800 -0.440 0.000 2.820 122 G HA2 0.742 4.698 3.960 -0.006 0.000 0.291 122 G HA3 0.742 4.698 3.960 -0.006 0.000 0.291 122 G C -1.539 172.965 174.900 -0.659 0.000 1.323 122 G CA -0.413 44.449 45.100 -0.397 0.000 1.055 122 G HN 0.273 nan 8.290 nan 0.000 0.520 123 F N -0.688 119.235 119.950 -0.046 0.000 2.507 123 F HA 0.409 4.932 4.527 -0.006 0.000 0.325 123 F C 0.247 176.017 175.800 -0.051 0.000 1.116 123 F CA -0.621 57.359 58.000 -0.033 0.000 0.930 123 F CB 2.447 41.441 39.000 -0.010 0.000 1.146 123 F HN 0.519 nan 8.300 nan 0.000 0.447 124 D N 0.996 121.464 120.400 0.113 0.000 2.446 124 D HA 0.637 5.273 4.640 -0.006 0.000 0.288 124 D C -0.252 176.078 176.300 0.051 0.000 1.195 124 D CA -0.242 53.790 54.000 0.052 0.000 1.095 124 D CB 0.679 41.512 40.800 0.054 0.000 1.153 124 D HN 0.649 nan 8.370 nan 0.000 0.568 125 A N 0.391 123.248 122.820 0.061 0.000 2.531 125 A HA 0.235 4.551 4.320 -0.006 0.000 0.236 125 A C 0.018 177.663 177.584 0.103 0.000 1.062 125 A CA 0.039 52.103 52.037 0.045 0.000 0.760 125 A CB -0.037 19.083 19.000 0.199 0.000 0.995 125 A HN 0.440 nan 8.150 nan 0.000 0.501 126 M N 2.086 121.724 119.600 0.064 0.000 2.241 126 M HA 0.208 4.684 4.480 -0.006 0.000 0.335 126 M C 0.067 176.407 176.300 0.067 0.000 1.122 126 M CA 0.153 55.509 55.300 0.093 0.000 1.164 126 M CB 0.188 32.855 32.600 0.111 0.000 1.459 126 M HN 0.665 nan 8.290 nan 0.000 0.461 127 N N 0.802 119.481 118.700 -0.035 0.000 2.354 127 N HA 0.333 5.070 4.740 -0.006 0.000 0.287 127 N C -0.889 174.401 175.510 -0.367 0.000 1.016 127 N CA -0.212 52.694 53.050 -0.240 0.000 0.871 127 N CB 1.901 40.063 38.487 -0.541 0.000 1.299 127 N HN 0.633 nan 8.380 nan 0.000 0.482 128 S N 1.451 117.048 115.700 -0.171 0.000 2.652 128 S HA 0.361 4.827 4.470 -0.006 0.000 0.270 128 S C -0.050 174.584 174.600 0.058 0.000 1.243 128 S CA -0.720 57.470 58.200 -0.017 0.000 0.999 128 S CB 1.587 64.803 63.200 0.027 0.000 0.973 128 S HN 0.556 nan 8.310 nan 0.000 0.544 129 N N 0.742 119.512 118.700 0.117 0.000 2.664 129 N HA 0.247 4.983 4.740 -0.006 0.000 0.257 129 N C -0.556 174.532 175.510 -0.703 0.000 1.108 129 N CA -0.370 52.398 53.050 -0.469 0.000 0.822 129 N CB 1.210 39.262 38.487 -0.725 0.000 1.199 129 N HN 0.851 nan 8.380 nan 0.000 0.529 130 T N -0.112 114.068 114.554 -0.623 0.000 3.331 130 T HA 0.212 4.559 4.350 -0.006 0.000 0.282 130 T C 0.491 174.840 174.700 -0.585 0.000 1.010 130 T CA -0.489 61.119 62.100 -0.821 0.000 0.928 130 T CB -1.191 67.049 68.868 -1.047 0.000 1.154 130 T HN 0.244 nan 8.240 nan 0.000 0.516 131 F N 0.618 120.421 119.950 -0.245 0.000 2.653 131 F HA 0.644 5.167 4.527 -0.006 0.000 0.304 131 F C 0.212 176.009 175.800 -0.006 0.000 1.092 131 F CA -1.077 56.819 58.000 -0.174 0.000 1.279 131 F CB -0.266 38.599 39.000 -0.225 0.000 1.044 131 F HN 0.312 nan 8.300 nan 0.000 0.564 132 S N -1.269 114.374 115.700 -0.094 0.000 2.570 132 S HA 0.477 4.943 4.470 -0.006 0.000 0.270 132 S C -1.710 172.911 174.600 0.034 0.000 1.149 132 S CA -0.983 57.238 58.200 0.035 0.000 0.837 132 S CB 2.076 65.308 63.200 0.053 0.000 1.124 132 S HN 0.016 nan 8.310 nan 0.000 0.465 133 D N 1.240 121.653 120.400 0.021 0.000 2.198 133 D HA 0.681 5.317 4.640 -0.006 0.000 0.245 133 D C 0.051 176.323 176.300 -0.047 0.000 1.079 133 D CA -0.012 53.955 54.000 -0.055 0.000 0.854 133 D CB 1.717 42.458 40.800 -0.098 0.000 1.148 133 D HN 0.845 nan 8.370 nan 0.000 0.456 134 A N 3.030 125.804 122.820 -0.076 0.000 2.282 134 A HA 0.655 4.971 4.320 -0.006 0.000 0.319 134 A C -2.318 175.239 177.584 -0.046 0.000 1.121 134 A CA -1.273 50.741 52.037 -0.039 0.000 0.836 134 A CB 0.417 19.391 19.000 -0.044 0.000 1.146 134 A HN 0.383 nan 8.150 nan 0.000 0.494 135 P HA 0.267 nan 4.420 nan 0.000 0.268 135 P C 0.732 178.011 177.300 -0.034 0.000 1.205 135 P CA 1.351 64.436 63.100 -0.024 0.000 0.771 135 P CB 0.969 32.668 31.700 -0.003 0.000 0.858 136 G N 1.465 110.237 108.800 -0.047 0.000 2.176 136 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.253 136 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.253 136 G C 0.146 175.004 174.900 -0.071 0.000 0.979 136 G CA -0.250 44.821 45.100 -0.049 0.000 0.641 136 G HN 0.636 nan 8.290 nan 0.000 0.530 137 Q N -0.039 119.700 119.800 -0.101 0.000 2.311 137 Q HA 0.541 4.877 4.340 -0.006 0.000 0.272 137 Q C 1.678 177.583 176.000 -0.159 0.000 1.012 137 Q CA 0.175 55.895 55.803 -0.138 0.000 0.891 137 Q CB 1.179 29.779 28.738 -0.230 0.000 1.201 137 Q HN 0.552 nan 8.270 nan 0.000 0.391 138 A N 3.743 126.479 122.820 -0.141 0.000 1.930 138 A HA -0.102 4.214 4.320 -0.006 0.000 0.217 138 A C 0.002 177.279 177.584 -0.510 0.000 1.175 138 A CA 1.257 53.132 52.037 -0.270 0.000 0.627 138 A CB -0.110 18.782 19.000 -0.181 0.000 0.815 138 A HN 0.758 nan 8.150 nan 0.000 0.443 139 H N -1.651 117.291 119.070 -0.213 0.000 2.637 139 H HA 0.562 5.114 4.556 -0.006 0.000 0.363 139 H C -0.278 174.799 175.328 -0.419 0.000 1.131 139 H CA -0.216 55.676 56.048 -0.260 0.000 1.183 139 H CB 1.531 31.144 29.762 -0.249 0.000 1.637 139 H HN 0.152 nan 8.280 nan 0.000 0.531 140 S N 1.152 116.722 115.700 -0.216 0.000 2.586 140 S HA 0.126 4.592 4.470 -0.006 0.000 0.274 140 S C -0.247 174.222 174.600 -0.218 0.000 1.281 140 S CA -0.493 57.542 58.200 -0.275 0.000 1.035 140 S CB 0.343 63.467 63.200 -0.128 0.000 0.962 140 S HN 0.587 nan 8.310 nan 0.000 0.512 141 Y N 2.596 122.878 120.300 -0.030 0.000 2.583 141 Y HA 0.322 4.868 4.550 -0.006 0.000 0.294 141 Y C 1.759 177.664 175.900 0.009 0.000 1.170 141 Y CA -0.518 57.587 58.100 0.008 0.000 1.265 141 Y CB -0.483 37.952 38.460 -0.041 0.000 1.119 141 Y HN 0.725 nan 8.280 nan 0.000 0.522 142 K N -0.046 120.378 120.400 0.040 0.000 2.063 142 K HA -0.203 4.113 4.320 -0.006 0.000 0.208 142 K C 0.258 176.726 176.600 -0.220 0.000 1.048 142 K CA 1.801 57.977 56.287 -0.185 0.000 0.928 142 K CB -0.133 32.093 32.500 -0.455 0.000 0.713 142 K HN 0.304 nan 8.250 nan 0.000 0.442 143 Y N -0.132 120.299 120.300 0.217 0.000 2.625 143 Y HA 0.346 4.892 4.550 -0.006 0.000 0.285 143 Y C 0.597 176.532 175.900 0.058 0.000 1.168 143 Y CA 0.134 58.289 58.100 0.092 0.000 1.250 143 Y CB 0.969 39.417 38.460 -0.019 0.000 1.130 143 Y HN 0.299 nan 8.280 nan 0.000 0.526 144 G N -0.770 108.220 108.800 0.317 0.000 2.353 144 G HA2 0.239 4.195 3.960 -0.006 0.000 0.424 144 G HA3 0.239 4.195 3.960 -0.006 0.000 0.424 144 G C -0.062 175.043 174.900 0.341 0.000 1.320 144 G CA -0.232 45.017 45.100 0.249 0.000 0.995 144 G HN 0.283 nan 8.290 nan 0.000 0.580 145 S N -1.325 114.462 115.700 0.145 0.000 4.002 145 S HA 0.351 4.817 4.470 -0.006 0.000 0.167 145 S C 1.976 176.604 174.600 0.047 0.000 0.914 145 S CA 0.560 58.752 58.200 -0.014 0.000 1.110 145 S CB -0.237 62.634 63.200 -0.549 0.000 1.714 145 S HN 0.898 nan 8.310 nan 0.000 0.858 146 L N 2.794 124.009 121.223 -0.013 0.000 2.265 146 L HA 0.055 4.391 4.340 -0.006 0.000 0.215 146 L C 2.068 179.000 176.870 0.103 0.000 1.117 146 L CA 1.493 56.343 54.840 0.017 0.000 0.782 146 L CB -0.502 41.538 42.059 -0.031 0.000 0.914 146 L HN 0.718 nan 8.230 nan 0.000 0.441 147 S N -3.293 112.508 115.700 0.169 0.000 2.650 147 S HA 0.058 4.524 4.470 -0.006 0.000 0.240 147 S C 0.648 175.341 174.600 0.155 0.000 1.007 147 S CA -0.623 57.685 58.200 0.180 0.000 0.984 147 S CB -0.303 63.025 63.200 0.213 0.000 0.910 147 S HN 0.296 nan 8.310 nan 0.000 0.509 148 H N 2.762 121.885 119.070 0.088 0.000 2.948 148 H HA 0.050 4.602 4.556 -0.006 0.000 0.351 148 H C 1.639 177.009 175.328 0.070 0.000 1.079 148 H CA 1.701 57.809 56.048 0.100 0.000 1.407 148 H CB 1.452 31.287 29.762 0.121 0.000 1.373 148 H HN 0.459 nan 8.280 nan 0.000 0.605 149 T N 1.004 115.550 114.554 -0.013 0.000 2.915 149 T HA -0.163 4.184 4.350 -0.006 0.000 0.269 149 T C 0.947 175.762 174.700 0.191 0.000 1.071 149 T CA 0.624 62.765 62.100 0.068 0.000 1.132 149 T CB -0.073 68.778 68.868 -0.030 0.000 0.878 149 T HN 0.408 nan 8.240 nan 0.000 0.479 150 N N 1.195 120.164 118.700 0.450 0.000 2.411 150 N HA 0.529 5.265 4.740 -0.006 0.000 0.259 150 N C 1.134 176.677 175.510 0.055 0.000 1.103 150 N CA 0.349 53.522 53.050 0.204 0.000 0.954 150 N CB 1.049 39.618 38.487 0.137 0.000 1.085 150 N HN 0.241 nan 8.380 nan 0.000 0.485 151 A N 4.052 126.878 122.820 0.010 0.000 1.917 151 A HA -0.190 4.127 4.320 -0.006 0.000 0.219 151 A C 2.069 179.591 177.584 -0.103 0.000 1.182 151 A CA 2.100 54.119 52.037 -0.029 0.000 0.633 151 A CB -1.161 17.826 19.000 -0.022 0.000 0.819 151 A HN 0.766 nan 8.150 nan 0.000 0.448 152 A N -1.402 121.305 122.820 -0.189 0.000 1.972 152 A HA -0.046 4.271 4.320 -0.006 0.000 0.219 152 A C 2.264 179.526 177.584 -0.537 0.000 1.169 152 A CA 2.185 54.011 52.037 -0.352 0.000 0.635 152 A CB -1.083 17.655 19.000 -0.436 0.000 0.810 152 A HN 0.451 nan 8.150 nan 0.000 0.446 153 T N -0.307 113.926 114.554 -0.534 0.000 2.777 153 T HA -0.103 4.243 4.350 -0.006 0.000 0.266 153 T C 2.054 176.697 174.700 -0.095 0.000 1.040 153 T CA 1.352 63.218 62.100 -0.391 0.000 1.141 153 T CB -0.206 68.354 68.868 -0.512 0.000 0.868 153 T HN 0.518 nan 8.240 nan 0.000 0.444 154 R N 1.162 121.628 120.500 -0.056 0.000 2.081 154 R HA 0.048 4.384 4.340 -0.006 0.000 0.235 154 R C 2.835 179.121 176.300 -0.023 0.000 1.131 154 R CA 1.282 57.382 56.100 -0.000 0.000 0.960 154 R CB -0.545 29.760 30.300 0.009 0.000 0.856 154 R HN 0.355 nan 8.270 nan 0.000 0.436 155 A N 1.268 124.054 122.820 -0.057 0.000 1.933 155 A HA -0.251 4.065 4.320 -0.006 0.000 0.218 155 A C 2.141 179.713 177.584 -0.019 0.000 1.175 155 A CA 1.464 53.473 52.037 -0.046 0.000 0.628 155 A CB -0.501 18.462 19.000 -0.062 0.000 0.814 155 A HN 0.401 nan 8.150 nan 0.000 0.444 156 Q N -0.605 119.186 119.800 -0.015 0.000 2.079 156 Q HA -0.092 4.244 4.340 -0.006 0.000 0.200 156 Q C 2.173 178.248 176.000 0.124 0.000 0.974 156 Q CA 1.458 57.291 55.803 0.051 0.000 0.840 156 Q CB -0.329 28.438 28.738 0.048 0.000 0.898 156 Q HN 0.594 nan 8.270 nan 0.000 0.430 157 A N 0.023 122.924 122.820 0.134 0.000 1.902 157 A HA -0.119 4.197 4.320 -0.006 0.000 0.217 157 A C 2.210 179.820 177.584 0.044 0.000 1.181 157 A CA 1.431 53.515 52.037 0.078 0.000 0.623 157 A CB -0.735 18.233 19.000 -0.053 0.000 0.818 157 A HN 0.300 nan 8.150 nan 0.000 0.443 158 V N 0.147 120.064 119.914 0.005 0.000 2.255 158 V HA -0.270 3.846 4.120 -0.006 0.000 0.247 158 V C 2.639 178.723 176.094 -0.017 0.000 1.051 158 V CA 2.511 64.796 62.300 -0.026 0.000 1.018 158 V CB -0.743 31.055 31.823 -0.043 0.000 0.641 158 V HN 0.733 nan 8.190 nan 0.000 0.445 159 E N -0.185 120.018 120.200 0.005 0.000 2.118 159 E HA -0.275 4.071 4.350 -0.006 0.000 0.195 159 E C 2.206 178.813 176.600 0.012 0.000 0.992 159 E CA 1.834 58.234 56.400 0.000 0.000 0.804 159 E CB -0.504 29.205 29.700 0.015 0.000 0.741 159 E HN 0.759 nan 8.360 nan 0.000 0.458 160 H N 0.020 119.075 119.070 -0.026 0.000 2.321 160 H HA -0.073 4.479 4.556 -0.006 0.000 0.300 160 H C 1.673 176.968 175.328 -0.055 0.000 1.087 160 H CA 1.643 57.672 56.048 -0.031 0.000 1.319 160 H CB 0.027 29.780 29.762 -0.015 0.000 1.379 160 H HN 0.214 nan 8.280 nan 0.000 0.501 161 N N 0.718 119.327 118.700 -0.151 0.000 2.166 161 N HA -0.118 4.618 4.740 -0.006 0.000 0.186 161 N C 2.304 177.695 175.510 -0.199 0.000 1.019 161 N CA 0.882 53.813 53.050 -0.199 0.000 0.856 161 N CB -0.028 38.405 38.487 -0.091 0.000 0.993 161 N HN 0.398 nan 8.380 nan 0.000 0.426 162 L N 1.111 122.240 121.223 -0.157 0.000 2.141 162 L HA -0.123 4.213 4.340 -0.006 0.000 0.209 162 L C 2.459 179.221 176.870 -0.179 0.000 1.094 162 L CA 0.992 55.734 54.840 -0.163 0.000 0.763 162 L CB -0.358 41.627 42.059 -0.124 0.000 0.908 162 L HN 0.227 nan 8.230 nan 0.000 0.437 163 E N -0.204 119.889 120.200 -0.178 0.000 2.106 163 E HA -0.212 4.134 4.350 -0.006 0.000 0.192 163 E C 2.343 178.834 176.600 -0.183 0.000 0.984 163 E CA 1.395 57.699 56.400 -0.161 0.000 0.806 163 E CB 0.041 29.662 29.700 -0.132 0.000 0.750 163 E HN 0.521 nan 8.360 nan 0.000 0.458 164 C N 0.470 119.618 119.300 -0.253 0.000 2.429 164 C HA -0.098 4.359 4.460 -0.006 0.000 0.277 164 C C 2.531 177.467 174.990 -0.089 0.000 1.262 164 C CA 0.444 59.351 59.018 -0.184 0.000 1.733 164 C CB -0.853 26.752 27.740 -0.226 0.000 2.010 164 C HN 0.503 nan 8.230 nan 0.000 0.483 165 I N 0.705 121.179 120.570 -0.161 0.000 2.226 165 I HA -0.174 3.992 4.170 -0.006 0.000 0.245 165 I C 2.599 178.529 176.117 -0.312 0.000 1.100 165 I CA 1.319 62.428 61.300 -0.318 0.000 1.374 165 I CB -0.565 37.129 38.000 -0.511 0.000 1.057 165 I HN 0.342 nan 8.210 nan 0.000 0.413 166 E N 0.891 120.957 120.200 -0.223 0.000 2.077 166 E HA -0.167 4.179 4.350 -0.006 0.000 0.193 166 E C 2.285 178.830 176.600 -0.092 0.000 0.989 166 E CA 1.304 57.604 56.400 -0.167 0.000 0.800 166 E CB -0.221 29.399 29.700 -0.133 0.000 0.746 166 E HN 0.534 nan 8.360 nan 0.000 0.452 167 I N 0.541 121.070 120.570 -0.068 0.000 2.252 167 I HA -0.173 3.993 4.170 -0.006 0.000 0.245 167 I C 2.469 178.583 176.117 -0.005 0.000 1.102 167 I CA 1.257 62.531 61.300 -0.045 0.000 1.385 167 I CB -0.541 37.429 38.000 -0.050 0.000 1.064 167 I HN 0.110 nan 8.210 nan 0.000 0.414 168 G N 0.908 109.764 108.800 0.094 0.000 2.422 168 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.218 168 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.218 168 G C 1.722 176.814 174.900 0.321 0.000 1.146 168 G CA 0.574 45.828 45.100 0.256 0.000 0.769 168 G HN 0.324 nan 8.290 nan 0.000 0.547 169 K N 0.515 121.068 120.400 0.255 0.000 2.097 169 K HA 0.073 4.389 4.320 -0.006 0.000 0.206 169 K C 2.805 179.460 176.600 0.091 0.000 1.049 169 K CA 1.002 57.402 56.287 0.188 0.000 0.933 169 K CB -0.147 32.322 32.500 -0.051 0.000 0.717 169 K HN 0.280 nan 8.250 nan 0.000 0.442 170 A N 1.364 124.200 122.820 0.027 0.000 2.067 170 A HA -0.030 4.286 4.320 -0.006 0.000 0.217 170 A C 1.954 179.526 177.584 -0.019 0.000 1.156 170 A CA 0.865 52.900 52.037 -0.004 0.000 0.683 170 A CB -0.504 18.480 19.000 -0.027 0.000 0.808 170 A HN 0.461 nan 8.150 nan 0.000 0.455 171 I N -5.871 114.668 120.570 -0.052 0.000 3.956 171 I HA 0.514 4.680 4.170 -0.006 0.000 0.333 171 I C 1.100 177.222 176.117 0.008 0.000 1.302 171 I CA 0.663 61.882 61.300 -0.136 0.000 1.122 171 I CB 0.415 38.112 38.000 -0.505 0.000 1.013 171 I HN 0.292 nan 8.210 nan 0.000 0.405 172 G N 1.396 110.236 108.800 0.068 0.000 2.179 172 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.220 172 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.220 172 G C 0.339 175.273 174.900 0.057 0.000 0.990 172 G CA 0.199 45.356 45.100 0.096 0.000 0.646 172 G HN 0.541 nan 8.290 nan 0.000 0.517 173 S N -0.206 115.519 115.700 0.042 0.000 2.593 173 S HA 0.597 5.063 4.470 -0.006 0.000 0.269 173 S C 0.982 175.268 174.600 -0.524 0.000 1.334 173 S CA 0.420 58.533 58.200 -0.145 0.000 1.015 173 S CB 0.769 63.909 63.200 -0.101 0.000 0.912 173 S HN 0.196 nan 8.310 nan 0.000 0.541 174 K N 1.184 121.019 120.400 -0.942 0.000 2.564 174 K HA 0.458 4.774 4.320 -0.006 0.000 0.201 174 K C -0.510 175.057 176.600 -1.722 0.000 1.086 174 K CA 0.003 55.380 56.287 -1.517 0.000 1.062 174 K CB 0.773 32.887 32.500 -0.643 0.000 0.849 174 K HN 0.602 nan 8.250 nan 0.000 0.529 175 A N 0.770 122.634 122.820 -1.593 0.000 2.608 175 A HA 0.684 5.000 4.320 -0.006 0.000 0.292 175 A C -2.109 175.251 177.584 -0.373 0.000 1.066 175 A CA -0.729 50.806 52.037 -0.837 0.000 0.676 175 A CB 1.351 20.006 19.000 -0.574 0.000 1.277 175 A HN 0.081 nan 8.150 nan 0.000 0.413 176 L N 0.604 121.760 121.223 -0.112 0.000 2.376 176 L HA 0.776 5.112 4.340 -0.006 0.000 0.275 176 L C -0.587 176.309 176.870 0.043 0.000 0.987 176 L CA 0.241 55.122 54.840 0.069 0.000 0.828 176 L CB 2.000 44.155 42.059 0.161 0.000 1.249 176 L HN 0.632 nan 8.230 nan 0.000 0.409 177 T N 4.548 119.191 114.554 0.148 0.000 2.795 177 T HA 0.612 4.958 4.350 -0.006 0.000 0.282 177 T C -0.644 174.163 174.700 0.180 0.000 0.980 177 T CA -0.291 61.953 62.100 0.241 0.000 1.012 177 T CB 1.266 70.319 68.868 0.307 0.000 0.936 177 T HN 0.389 nan 8.240 nan 0.000 0.457 178 V N 4.454 124.490 119.914 0.203 0.000 2.326 178 V HA 0.428 4.544 4.120 -0.006 0.000 0.281 178 V C -0.974 175.277 176.094 0.263 0.000 1.015 178 V CA -0.984 61.428 62.300 0.187 0.000 0.823 178 V CB 0.859 32.761 31.823 0.131 0.000 1.009 178 V HN 0.912 nan 8.190 nan 0.000 0.436 179 W N 8.440 129.818 121.300 0.131 0.000 2.600 179 W HA 0.815 5.472 4.660 -0.005 0.000 0.325 179 W C -0.768 175.839 176.519 0.147 0.000 1.034 179 W CA -0.917 56.497 57.345 0.116 0.000 1.226 179 W CB 1.300 30.814 29.460 0.091 0.000 1.379 179 W HN 0.593 nan 8.180 nan 0.000 0.466 180 I N 2.876 122.883 120.570 -0.938 0.000 3.002 180 I HA 0.809 4.975 4.170 -0.006 0.000 0.310 180 I C 0.807 176.185 176.117 -1.231 0.000 1.087 180 I CA -1.157 59.621 61.300 -0.870 0.000 1.017 180 I CB 2.144 39.945 38.000 -0.330 0.000 1.226 180 I HN 0.642 nan 8.210 nan 0.000 0.443 181 G N 1.278 109.586 108.800 -0.819 0.000 2.939 181 G HA2 0.037 3.993 3.960 -0.006 0.000 0.210 181 G HA3 0.037 3.993 3.960 -0.006 0.000 0.210 181 G C 0.013 174.742 174.900 -0.286 0.000 1.160 181 G CA -0.122 44.652 45.100 -0.544 0.000 0.770 181 G HN 0.743 nan 8.290 nan 0.000 0.543 182 D N 0.903 121.165 120.400 -0.230 0.000 2.752 182 D HA 0.386 5.023 4.640 -0.006 0.000 0.225 182 D C 0.926 177.167 176.300 -0.100 0.000 1.104 182 D CA 1.786 55.721 54.000 -0.107 0.000 0.832 182 D CB 0.688 41.452 40.800 -0.059 0.000 1.161 182 D HN 0.395 nan 8.370 nan 0.000 0.505 183 G N 0.043 108.823 108.800 -0.034 0.000 2.356 183 G HA2 0.527 4.483 3.960 -0.006 0.000 0.281 183 G HA3 0.527 4.483 3.960 -0.006 0.000 0.281 183 G C -1.386 173.554 174.900 0.067 0.000 1.246 183 G CA -0.180 44.915 45.100 -0.009 0.000 0.889 183 G HN 0.798 nan 8.290 nan 0.000 0.486 184 S N -1.260 114.507 115.700 0.110 0.000 2.588 184 S HA 0.651 5.117 4.470 -0.006 0.000 0.275 184 S C -0.349 174.361 174.600 0.182 0.000 1.130 184 S CA -0.728 57.589 58.200 0.195 0.000 0.855 184 S CB 2.228 65.615 63.200 0.313 0.000 1.116 184 S HN 0.417 nan 8.310 nan 0.000 0.472 185 N N -0.452 118.307 118.700 0.097 0.000 2.220 185 N HA 0.415 5.151 4.740 -0.006 0.000 0.195 185 N C -1.398 173.786 175.510 -0.544 0.000 1.123 185 N CA 0.234 53.172 53.050 -0.187 0.000 0.874 185 N CB 0.050 38.309 38.487 -0.379 0.000 0.995 185 N HN 0.592 nan 8.380 nan 0.000 0.498 186 F N -0.078 119.942 119.950 0.117 0.000 2.578 186 F HA 0.458 4.981 4.527 -0.006 0.000 0.311 186 F C -2.293 173.274 175.800 -0.389 0.000 1.094 186 F CA -2.539 55.378 58.000 -0.139 0.000 0.923 186 F CB 1.762 40.721 39.000 -0.069 0.000 1.230 186 F HN -0.303 nan 8.300 nan 0.000 0.450 187 P HA 0.218 nan 4.420 nan 0.000 0.265 187 P C 0.718 177.912 177.300 -0.177 0.000 1.193 187 P CA 1.290 64.027 63.100 -0.604 0.000 0.765 187 P CB 0.727 32.135 31.700 -0.487 0.000 0.823 188 G N 2.229 110.951 108.800 -0.129 0.000 2.320 188 G HA2 -0.371 3.585 3.960 -0.006 0.000 0.242 188 G HA3 -0.371 3.585 3.960 -0.006 0.000 0.242 188 G C 1.317 176.174 174.900 -0.071 0.000 1.033 188 G CA 0.525 45.557 45.100 -0.114 0.000 0.620 188 G HN 0.568 nan 8.290 nan 0.000 0.517 189 Q N 0.707 120.509 119.800 0.005 0.000 2.112 189 Q HA 0.021 4.357 4.340 -0.006 0.000 0.206 189 Q C 0.945 176.947 176.000 0.003 0.000 0.987 189 Q CA 1.900 57.726 55.803 0.038 0.000 0.858 189 Q CB -0.120 28.717 28.738 0.166 0.000 0.905 189 Q HN 0.571 nan 8.270 nan 0.000 0.420 190 S N 0.593 116.302 115.700 0.014 0.000 2.566 190 S HA 0.293 4.759 4.470 -0.006 0.000 0.298 190 S C -0.865 173.656 174.600 -0.131 0.000 1.083 190 S CA -0.916 57.281 58.200 -0.005 0.000 0.978 190 S CB 1.564 64.828 63.200 0.106 0.000 1.073 190 S HN 0.338 nan 8.310 nan 0.000 0.491 191 N N 1.892 120.541 118.700 -0.085 0.000 2.437 191 N HA 0.146 4.882 4.740 -0.006 0.000 0.243 191 N C 0.343 175.860 175.510 0.011 0.000 1.041 191 N CA -0.324 52.652 53.050 -0.124 0.000 0.940 191 N CB 0.064 38.520 38.487 -0.050 0.000 1.133 191 N HN 0.382 nan 8.380 nan 0.000 0.506 192 F N 2.148 122.123 119.950 0.043 0.000 2.063 192 F HA -0.201 4.322 4.527 -0.006 0.000 0.298 192 F C 2.442 178.276 175.800 0.057 0.000 1.109 192 F CA 1.292 59.306 58.000 0.024 0.000 1.212 192 F CB -1.247 37.749 39.000 -0.006 0.000 0.973 192 F HN 0.420 nan 8.300 nan 0.000 0.480 193 T N -0.279 114.434 114.554 0.264 0.000 2.777 193 T HA -0.128 4.219 4.350 -0.006 0.000 0.266 193 T C 2.130 176.939 174.700 0.182 0.000 1.040 193 T CA 1.215 63.446 62.100 0.218 0.000 1.141 193 T CB -0.201 68.756 68.868 0.149 0.000 0.868 193 T HN 0.167 nan 8.240 nan 0.000 0.444 194 R N 0.753 121.325 120.500 0.120 0.000 2.092 194 R HA 0.076 4.413 4.340 -0.006 0.000 0.231 194 R C 2.755 179.121 176.300 0.109 0.000 1.119 194 R CA 1.117 57.268 56.100 0.085 0.000 0.970 194 R CB -0.359 29.967 30.300 0.044 0.000 0.864 194 R HN 0.345 nan 8.270 nan 0.000 0.440 195 A N 0.631 123.537 122.820 0.143 0.000 1.930 195 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 195 A C 1.861 179.589 177.584 0.239 0.000 1.175 195 A CA 0.957 53.088 52.037 0.157 0.000 0.627 195 A CB -0.515 18.575 19.000 0.150 0.000 0.815 195 A HN 0.316 nan 8.150 nan 0.000 0.443 196 F N 1.166 121.154 119.950 0.062 0.000 2.186 196 F HA -0.057 4.467 4.527 -0.006 0.000 0.299 196 F C 2.087 177.950 175.800 0.106 0.000 1.090 196 F CA 1.584 59.617 58.000 0.055 0.000 1.307 196 F CB -0.514 38.493 39.000 0.011 0.000 1.019 196 F HN 0.396 nan 8.300 nan 0.000 0.489 197 E N -0.158 120.068 120.200 0.043 0.000 2.077 197 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 197 E C 2.326 178.902 176.600 -0.040 0.000 0.989 197 E CA 1.203 57.554 56.400 -0.082 0.000 0.800 197 E CB -0.200 29.485 29.700 -0.025 0.000 0.746 197 E HN 0.412 nan 8.360 nan 0.000 0.452 198 R N -0.063 120.462 120.500 0.041 0.000 2.081 198 R HA -0.170 4.166 4.340 -0.006 0.000 0.235 198 R C 2.348 178.682 176.300 0.057 0.000 1.131 198 R CA 1.437 57.564 56.100 0.045 0.000 0.960 198 R CB -0.440 29.906 30.300 0.076 0.000 0.856 198 R HN 0.286 nan 8.270 nan 0.000 0.436 199 Y N 1.651 121.944 120.300 -0.012 0.000 2.145 199 Y HA -0.184 4.362 4.550 -0.006 0.000 0.286 199 Y C 1.979 177.834 175.900 -0.074 0.000 1.145 199 Y CA 1.457 59.554 58.100 -0.004 0.000 1.148 199 Y CB -0.280 38.239 38.460 0.098 0.000 0.981 199 Y HN -0.069 nan 8.280 nan 0.000 0.507 200 L N -0.721 120.467 121.223 -0.057 0.000 2.079 200 L HA -0.247 4.089 4.340 -0.006 0.000 0.210 200 L C 2.847 179.591 176.870 -0.210 0.000 1.081 200 L CA 1.678 56.390 54.840 -0.213 0.000 0.752 200 L CB -0.824 41.032 42.059 -0.339 0.000 0.896 200 L HN 0.275 nan 8.230 nan 0.000 0.433 201 S N -0.446 115.160 115.700 -0.156 0.000 2.368 201 S HA -0.152 4.315 4.470 -0.006 0.000 0.224 201 S C 2.124 176.644 174.600 -0.133 0.000 1.029 201 S CA 1.184 59.308 58.200 -0.126 0.000 0.988 201 S CB -0.061 63.088 63.200 -0.085 0.000 0.838 201 S HN 0.433 nan 8.310 nan 0.000 0.462 202 A N 1.768 124.496 122.820 -0.153 0.000 1.898 202 A HA 0.024 4.340 4.320 -0.006 0.000 0.216 202 A C 2.256 179.718 177.584 -0.203 0.000 1.181 202 A CA 1.525 53.468 52.037 -0.158 0.000 0.620 202 A CB -0.564 18.345 19.000 -0.151 0.000 0.819 202 A HN 0.547 nan 8.150 nan 0.000 0.442 203 M N -0.453 118.953 119.600 -0.323 0.000 2.296 203 M HA -0.059 4.417 4.480 -0.006 0.000 0.265 203 M C 2.412 178.638 176.300 -0.123 0.000 1.064 203 M CA 1.315 56.445 55.300 -0.284 0.000 1.109 203 M CB -1.283 31.048 32.600 -0.449 0.000 1.396 203 M HN 0.509 nan 8.290 nan 0.000 0.430 204 A N -0.040 122.699 122.820 -0.135 0.000 1.930 204 A HA -0.150 4.166 4.320 -0.006 0.000 0.217 204 A C 2.101 179.671 177.584 -0.023 0.000 1.175 204 A CA 1.415 53.395 52.037 -0.094 0.000 0.627 204 A CB -0.539 18.381 19.000 -0.134 0.000 0.815 204 A HN 0.512 nan 8.150 nan 0.000 0.443 205 E N -0.358 119.810 120.200 -0.052 0.000 2.072 205 E HA -0.132 4.214 4.350 -0.006 0.000 0.191 205 E C 1.883 178.465 176.600 -0.030 0.000 0.985 205 E CA 1.151 57.526 56.400 -0.040 0.000 0.801 205 E CB -0.237 29.428 29.700 -0.058 0.000 0.750 205 E HN 0.700 nan 8.360 nan 0.000 0.452 206 I N 0.295 120.839 120.570 -0.043 0.000 2.286 206 I HA -0.283 3.884 4.170 -0.006 0.000 0.248 206 I C 2.365 178.465 176.117 -0.029 0.000 1.115 206 I CA 0.969 62.235 61.300 -0.056 0.000 1.392 206 I CB -0.284 37.674 38.000 -0.071 0.000 1.065 206 I HN 0.158 nan 8.210 nan 0.000 0.418 207 Y N 2.217 122.455 120.300 -0.103 0.000 2.207 207 Y HA -0.273 4.273 4.550 -0.006 0.000 0.287 207 Y C 2.370 178.219 175.900 -0.086 0.000 1.156 207 Y CA 1.652 59.701 58.100 -0.085 0.000 1.182 207 Y CB -0.202 38.212 38.460 -0.076 0.000 0.979 207 Y HN 0.027 nan 8.280 nan 0.000 0.521 208 K N -0.969 119.509 120.400 0.131 0.000 2.209 208 K HA -0.080 4.236 4.320 -0.006 0.000 0.204 208 K C 1.962 178.521 176.600 -0.069 0.000 1.048 208 K CA 1.002 57.319 56.287 0.050 0.000 0.940 208 K CB -0.440 32.074 32.500 0.023 0.000 0.729 208 K HN 0.416 nan 8.250 nan 0.000 0.451 209 G N 0.893 109.622 108.800 -0.119 0.000 3.088 209 G HA2 0.080 4.036 3.960 -0.006 0.000 0.212 209 G HA3 0.080 4.036 3.960 -0.006 0.000 0.212 209 G C 0.246 174.973 174.900 -0.289 0.000 1.173 209 G CA -0.277 44.711 45.100 -0.186 0.000 0.779 209 G HN 0.024 nan 8.290 nan 0.000 0.540 210 L N 1.278 122.319 121.223 -0.304 0.000 2.331 210 L HA 0.284 4.620 4.340 -0.006 0.000 0.278 210 L C -1.960 174.714 176.870 -0.326 0.000 1.106 210 L CA -1.805 52.813 54.840 -0.371 0.000 0.824 210 L CB 1.304 43.130 42.059 -0.388 0.000 1.142 210 L HN -0.083 nan 8.230 nan 0.000 0.443 211 P HA 0.034 nan 4.420 nan 0.000 0.271 211 P C -0.020 177.237 177.300 -0.071 0.000 1.233 211 P CA -0.344 62.603 63.100 -0.256 0.000 0.789 211 P CB 0.613 32.102 31.700 -0.352 0.000 0.951 212 D N 0.320 120.704 120.400 -0.026 0.000 2.149 212 D HA -0.159 4.477 4.640 -0.006 0.000 0.198 212 D C 0.855 177.185 176.300 0.050 0.000 0.990 212 D CA 1.518 55.521 54.000 0.005 0.000 0.839 212 D CB -0.420 40.386 40.800 0.010 0.000 0.948 212 D HN 0.527 nan 8.370 nan 0.000 0.460 213 D N -1.542 118.926 120.400 0.113 0.000 2.427 213 D HA -0.024 4.612 4.640 -0.006 0.000 0.224 213 D C -0.101 176.289 176.300 0.149 0.000 1.157 213 D CA -0.451 53.617 54.000 0.114 0.000 0.828 213 D CB -0.653 40.202 40.800 0.092 0.000 0.974 213 D HN 0.097 nan 8.370 nan 0.000 0.498 214 W N 0.988 122.212 121.300 -0.126 0.000 2.497 214 W HA 0.483 5.140 4.660 -0.006 0.000 0.359 214 W C 0.523 176.902 176.519 -0.233 0.000 1.131 214 W CA -0.660 56.581 57.345 -0.173 0.000 1.280 214 W CB 1.249 30.592 29.460 -0.194 0.000 1.319 214 W HN -0.413 nan 8.180 nan 0.000 0.626 215 K N 1.808 122.110 120.400 -0.164 0.000 2.340 215 K HA 0.636 4.952 4.320 -0.006 0.000 0.244 215 K C -1.732 174.564 176.600 -0.506 0.000 0.973 215 K CA -1.305 54.761 56.287 -0.369 0.000 0.828 215 K CB 2.175 34.331 32.500 -0.573 0.000 1.226 215 K HN 0.383 nan 8.250 nan 0.000 0.437 216 L N 2.261 123.221 121.223 -0.439 0.000 2.372 216 L HA 0.494 4.830 4.340 -0.006 0.000 0.274 216 L C -1.680 175.085 176.870 -0.175 0.000 0.988 216 L CA -0.355 54.317 54.840 -0.280 0.000 0.833 216 L CB 0.624 42.635 42.059 -0.080 0.000 1.236 216 L HN 0.323 nan 8.230 nan 0.000 0.410 217 F N 2.749 122.737 119.950 0.063 0.000 2.427 217 F HA 0.605 5.129 4.527 -0.006 0.000 0.346 217 F C 0.511 176.361 175.800 0.083 0.000 1.120 217 F CA -0.888 57.143 58.000 0.052 0.000 1.033 217 F CB 1.730 40.731 39.000 0.002 0.000 1.126 217 F HN 0.514 nan 8.300 nan 0.000 0.462 218 S N 1.424 117.308 115.700 0.306 0.000 2.462 218 S HA 0.488 4.954 4.470 -0.006 0.000 0.294 218 S C -0.611 174.122 174.600 0.221 0.000 1.144 218 S CA -0.909 57.455 58.200 0.273 0.000 1.088 218 S CB 1.755 65.142 63.200 0.310 0.000 1.009 218 S HN 0.694 nan 8.310 nan 0.000 0.484 219 E N 3.127 123.457 120.200 0.217 0.000 2.133 219 E HA 0.191 4.537 4.350 -0.006 0.000 0.274 219 E C -0.097 176.643 176.600 0.233 0.000 0.930 219 E CA -0.763 55.718 56.400 0.136 0.000 0.770 219 E CB 0.535 30.310 29.700 0.125 0.000 1.104 219 E HN 0.905 nan 8.360 nan 0.000 0.403 220 H N 3.252 122.424 119.070 0.170 0.000 2.505 220 H HA 0.521 5.074 4.556 -0.006 0.000 0.355 220 H C -0.831 174.599 175.328 0.170 0.000 1.179 220 H CA -0.755 55.370 56.048 0.128 0.000 1.343 220 H CB 1.372 31.173 29.762 0.066 0.000 1.501 220 H HN 0.381 nan 8.280 nan 0.000 0.569 221 K N 2.510 123.016 120.400 0.176 0.000 2.571 221 K HA 0.094 4.410 4.320 -0.006 0.000 0.252 221 K C 0.631 177.205 176.600 -0.044 0.000 0.956 221 K CA -0.589 55.667 56.287 -0.052 0.000 0.822 221 K CB 2.708 35.084 32.500 -0.207 0.000 1.286 221 K HN 0.704 nan 8.250 nan 0.000 0.439 222 M N 3.141 122.714 119.600 -0.045 0.000 2.086 222 M HA -0.111 4.365 4.480 -0.006 0.000 0.261 222 M C -0.333 176.042 176.300 0.125 0.000 1.067 222 M CA 1.748 57.087 55.300 0.063 0.000 1.116 222 M CB 0.140 32.861 32.600 0.202 0.000 1.348 222 M HN 0.618 nan 8.290 nan 0.000 0.407 223 Y N -2.446 117.808 120.300 -0.076 0.000 2.725 223 Y HA 0.508 5.054 4.550 -0.007 0.000 0.333 223 Y C -1.082 174.750 175.900 -0.114 0.000 1.242 223 Y CA -1.768 56.281 58.100 -0.087 0.000 1.059 223 Y CB 0.318 38.792 38.460 0.024 0.000 1.306 223 Y HN 0.314 nan 8.280 nan 0.000 0.454 224 E N 1.690 121.753 120.200 -0.229 0.000 7.504 224 E HA -0.117 4.229 4.350 -0.006 0.000 0.337 224 E C -2.343 174.138 176.600 -0.198 0.000 0.701 224 E CA 0.470 56.659 56.400 -0.352 0.000 1.302 224 E CB 0.196 29.818 29.700 -0.131 0.000 0.927 224 E HN 0.667 nan 8.360 nan 0.000 0.263 225 P HA -0.032 nan 4.420 nan 0.000 0.226 225 P C 0.265 177.050 177.300 -0.859 0.000 1.153 225 P CA 1.223 64.068 63.100 -0.425 0.000 0.777 225 P CB 0.191 31.807 31.700 -0.140 0.000 0.794 226 A N -0.207 122.260 122.820 -0.588 0.000 2.366 226 A HA 0.412 4.728 4.320 -0.006 0.000 0.272 226 A C -0.116 177.155 177.584 -0.521 0.000 1.135 226 A CA -0.369 51.395 52.037 -0.456 0.000 0.804 226 A CB -0.319 18.568 19.000 -0.190 0.000 1.064 226 A HN -0.027 nan 8.150 nan 0.000 0.499 227 F N 1.251 121.231 119.950 0.050 0.000 2.647 227 F HA 0.216 4.739 4.527 -0.007 0.000 0.300 227 F C 0.823 176.650 175.800 0.043 0.000 1.106 227 F CA 0.040 58.067 58.000 0.044 0.000 1.313 227 F CB -0.065 38.937 39.000 0.004 0.000 1.007 227 F HN 0.801 nan 8.300 nan 0.000 0.536 228 Y N -0.044 120.287 120.300 0.051 0.000 2.921 228 Y HA 0.366 4.913 4.550 -0.006 0.000 0.246 228 Y C 0.497 176.424 175.900 0.044 0.000 1.030 228 Y CA 0.313 58.438 58.100 0.040 0.000 1.338 228 Y CB 0.287 38.765 38.460 0.030 0.000 1.493 228 Y HN -0.139 nan 8.280 nan 0.000 0.452 229 S N -0.061 115.480 115.700 -0.266 0.000 2.564 229 S HA 0.754 5.220 4.470 -0.006 0.000 0.274 229 S C -1.090 173.418 174.600 -0.153 0.000 1.124 229 S CA -0.396 57.601 58.200 -0.339 0.000 0.869 229 S CB 2.139 65.173 63.200 -0.277 0.000 1.105 229 S HN 0.119 nan 8.310 nan 0.000 0.472 230 T N 2.247 116.680 114.554 -0.202 0.000 2.886 230 T HA 0.432 4.778 4.350 -0.006 0.000 0.292 230 T C 1.223 175.790 174.700 -0.221 0.000 1.012 230 T CA -0.636 61.363 62.100 -0.168 0.000 0.982 230 T CB 1.645 70.426 68.868 -0.144 0.000 1.018 230 T HN 0.516 nan 8.240 nan 0.000 0.451 231 V N 2.529 122.319 119.914 -0.206 0.000 2.255 231 V HA -0.074 4.042 4.120 -0.006 0.000 0.247 231 V C 1.310 177.153 176.094 -0.419 0.000 1.051 231 V CA 1.434 63.567 62.300 -0.278 0.000 1.018 231 V CB -0.213 31.470 31.823 -0.234 0.000 0.641 231 V HN 0.719 nan 8.190 nan 0.000 0.445 232 V N 3.201 122.895 119.914 -0.367 0.000 2.125 232 V HA 0.113 4.229 4.120 -0.006 0.000 0.263 232 V C 1.388 177.394 176.094 -0.146 0.000 1.365 232 V CA 0.006 62.130 62.300 -0.293 0.000 1.276 232 V CB 0.444 32.137 31.823 -0.217 0.000 1.350 232 V HN 0.634 nan 8.190 nan 0.000 0.487 233 Q N 1.950 121.627 119.800 -0.205 0.000 2.187 233 Q HA -0.035 4.301 4.340 -0.006 0.000 0.199 233 Q C 0.216 176.183 176.000 -0.056 0.000 0.957 233 Q CA 1.613 57.337 55.803 -0.132 0.000 0.857 233 Q CB 0.392 29.005 28.738 -0.208 0.000 0.929 233 Q HN 0.768 nan 8.270 nan 0.000 0.453 234 D N -2.031 118.287 120.400 -0.137 0.000 2.752 234 D HA 0.028 4.665 4.640 -0.006 0.000 0.313 234 D C 0.874 176.893 176.300 -0.469 0.000 1.225 234 D CA -0.474 53.394 54.000 -0.220 0.000 0.976 234 D CB -0.899 39.822 40.800 -0.132 0.000 1.443 234 D HN 0.147 nan 8.370 nan 0.000 0.515 235 W N 0.593 121.431 121.300 -0.771 0.000 2.425 235 W HA 0.094 4.751 4.660 -0.006 0.000 0.277 235 W C 1.058 177.462 176.519 -0.191 0.000 1.231 235 W CA 1.188 58.205 57.345 -0.547 0.000 1.248 235 W CB -1.285 27.974 29.460 -0.333 0.000 1.117 235 W HN 0.446 nan 8.180 nan 0.000 0.568 236 G N 1.461 109.662 108.800 -0.998 0.000 2.421 236 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.216 236 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.216 236 G C 1.506 176.157 174.900 -0.415 0.000 1.171 236 G CA 1.993 46.531 45.100 -0.937 0.000 0.775 236 G HN 0.300 nan 8.290 nan 0.000 0.543 237 T N 0.843 115.182 114.554 -0.358 0.000 2.821 237 T HA -0.100 4.246 4.350 -0.006 0.000 0.267 237 T C 2.344 176.989 174.700 -0.092 0.000 1.046 237 T CA 1.122 63.043 62.100 -0.299 0.000 1.139 237 T CB -0.243 68.331 68.868 -0.490 0.000 0.871 237 T HN 0.209 nan 8.240 nan 0.000 0.454 238 N N 0.541 119.211 118.700 -0.050 0.000 2.120 238 N HA -0.107 4.629 4.740 -0.006 0.000 0.188 238 N C 1.572 177.170 175.510 0.145 0.000 1.024 238 N CA 1.097 54.215 53.050 0.114 0.000 0.852 238 N CB -0.426 38.192 38.487 0.219 0.000 1.003 238 N HN 0.473 nan 8.380 nan 0.000 0.424 239 Y N 1.229 121.538 120.300 0.015 0.000 2.181 239 Y HA -0.064 4.482 4.550 -0.006 0.000 0.288 239 Y C 2.165 178.085 175.900 0.034 0.000 1.146 239 Y CA 1.378 59.497 58.100 0.033 0.000 1.164 239 Y CB -0.482 37.934 38.460 -0.074 0.000 0.982 239 Y HN 0.036 nan 8.280 nan 0.000 0.515 240 L N -0.416 120.774 121.223 -0.055 0.000 2.079 240 L HA -0.266 4.071 4.340 -0.006 0.000 0.210 240 L C 2.413 179.267 176.870 -0.027 0.000 1.081 240 L CA 1.538 56.348 54.840 -0.051 0.000 0.752 240 L CB -0.605 41.542 42.059 0.147 0.000 0.896 240 L HN 0.298 nan 8.230 nan 0.000 0.433 241 I N -0.205 120.430 120.570 0.108 0.000 2.113 241 I HA -0.302 3.864 4.170 -0.006 0.000 0.238 241 I C 2.844 178.971 176.117 0.017 0.000 1.070 241 I CA 1.333 62.718 61.300 0.143 0.000 1.332 241 I CB -0.530 37.653 38.000 0.305 0.000 1.044 241 I HN 0.195 nan 8.210 nan 0.000 0.402 242 A N 0.130 122.950 122.820 -0.001 0.000 1.883 242 A HA -0.315 4.001 4.320 -0.006 0.000 0.217 242 A C 2.338 179.852 177.584 -0.118 0.000 1.186 242 A CA 2.139 54.170 52.037 -0.010 0.000 0.624 242 A CB -0.903 18.122 19.000 0.041 0.000 0.822 242 A HN 0.587 nan 8.150 nan 0.000 0.444 243 Q N -0.914 118.696 119.800 -0.317 0.000 2.124 243 Q HA -0.172 4.164 4.340 -0.006 0.000 0.202 243 Q C 1.899 177.790 176.000 -0.180 0.000 0.977 243 Q CA 2.078 57.692 55.803 -0.314 0.000 0.850 243 Q CB -0.316 28.078 28.738 -0.572 0.000 0.901 243 Q HN 0.570 nan 8.270 nan 0.000 0.429 244 T N 1.300 115.752 114.554 -0.170 0.000 2.812 244 T HA -0.019 4.327 4.350 -0.006 0.000 0.264 244 T C 1.812 176.393 174.700 -0.199 0.000 1.042 244 T CA 0.996 63.004 62.100 -0.154 0.000 1.140 244 T CB -0.051 68.730 68.868 -0.145 0.000 0.870 244 T HN 0.239 nan 8.240 nan 0.000 0.445 245 L N 0.024 121.122 121.223 -0.207 0.000 2.109 245 L HA 0.263 4.599 4.340 -0.006 0.000 0.207 245 L C 1.472 177.961 176.870 -0.635 0.000 1.086 245 L CA 0.609 55.217 54.840 -0.386 0.000 0.760 245 L CB -0.520 41.421 42.059 -0.196 0.000 0.910 245 L HN 0.488 nan 8.230 nan 0.000 0.437 246 G N -1.773 106.870 108.800 -0.262 0.000 2.361 246 G HA2 -0.058 3.898 3.960 -0.006 0.000 0.331 246 G HA3 -0.058 3.898 3.960 -0.006 0.000 0.331 246 G C -2.484 172.498 174.900 0.137 0.000 1.324 246 G CA -0.255 44.774 45.100 -0.119 0.000 0.984 246 G HN -0.204 nan 8.290 nan 0.000 0.586 247 P HA -0.106 nan 4.420 nan 0.000 0.218 247 P C 1.197 178.611 177.300 0.189 0.000 1.146 247 P CA 1.339 64.539 63.100 0.166 0.000 0.813 247 P CB 0.087 31.868 31.700 0.134 0.000 0.778 248 K N -0.548 120.005 120.400 0.255 0.000 2.418 248 K HA 0.184 4.500 4.320 -0.006 0.000 0.195 248 K C 1.070 177.735 176.600 0.108 0.000 1.035 248 K CA 0.104 56.447 56.287 0.092 0.000 1.003 248 K CB 0.084 32.471 32.500 -0.189 0.000 0.793 248 K HN 0.083 nan 8.250 nan 0.000 0.494 249 A N 1.812 124.795 122.820 0.272 0.000 2.274 249 A HA 0.306 4.622 4.320 -0.006 0.000 0.309 249 A C -0.498 177.214 177.584 0.213 0.000 1.226 249 A CA -0.424 51.749 52.037 0.226 0.000 0.853 249 A CB 0.541 19.707 19.000 0.276 0.000 1.146 249 A HN 0.098 nan 8.150 nan 0.000 0.518 250 Q N 0.413 120.381 119.800 0.280 0.000 2.605 250 Q HA 0.498 4.835 4.340 -0.006 0.000 0.296 250 Q C -1.314 174.870 176.000 0.307 0.000 1.056 250 Q CA -0.838 55.149 55.803 0.306 0.000 0.778 250 Q CB 2.169 31.119 28.738 0.353 0.000 1.497 250 Q HN 0.770 nan 8.270 nan 0.000 0.443 251 C N 1.286 120.708 119.300 0.204 0.000 2.358 251 C HA 0.652 5.108 4.460 -0.006 0.000 0.342 251 C C -0.252 174.709 174.990 -0.050 0.000 1.234 251 C CA -0.683 58.426 59.018 0.153 0.000 1.969 251 C CB -0.100 27.775 27.740 0.225 0.000 2.346 251 C HN 0.647 nan 8.230 nan 0.000 0.525 252 L N 3.107 124.266 121.223 -0.107 0.000 2.307 252 L HA 0.712 5.048 4.340 -0.006 0.000 0.284 252 L C -0.739 175.913 176.870 -0.363 0.000 1.023 252 L CA -0.065 54.553 54.840 -0.369 0.000 0.810 252 L CB 1.159 42.957 42.059 -0.434 0.000 1.231 252 L HN 0.559 nan 8.230 nan 0.000 0.423 253 V N 4.262 123.892 119.914 -0.473 0.000 2.347 253 V HA 0.320 4.436 4.120 -0.006 0.000 0.280 253 V C -0.485 175.446 176.094 -0.272 0.000 1.021 253 V CA -0.581 61.524 62.300 -0.326 0.000 0.847 253 V CB 1.255 32.914 31.823 -0.274 0.000 0.990 253 V HN 0.671 nan 8.190 nan 0.000 0.444 254 D N 4.408 124.600 120.400 -0.346 0.000 2.329 254 D HA 0.310 4.946 4.640 -0.006 0.000 0.232 254 D C 1.160 177.372 176.300 -0.147 0.000 1.088 254 D CA -0.389 53.391 54.000 -0.366 0.000 0.835 254 D CB 1.747 41.961 40.800 -0.976 0.000 1.078 254 D HN 0.370 nan 8.370 nan 0.000 0.495 255 L N 2.948 124.184 121.223 0.021 0.000 2.064 255 L HA -0.174 4.162 4.340 -0.006 0.000 0.216 255 L C 2.094 179.092 176.870 0.214 0.000 1.077 255 L CA 1.767 56.696 54.840 0.148 0.000 0.766 255 L CB -0.495 41.634 42.059 0.117 0.000 0.890 255 L HN 0.483 nan 8.230 nan 0.000 0.435 256 G N -2.352 106.508 108.800 0.100 0.000 3.124 256 G HA2 -0.059 3.897 3.960 -0.006 0.000 0.212 256 G HA3 -0.059 3.897 3.960 -0.006 0.000 0.212 256 G C 0.799 175.835 174.900 0.227 0.000 1.181 256 G CA -0.231 44.967 45.100 0.164 0.000 0.803 256 G HN 0.554 nan 8.290 nan 0.000 0.529 257 H N -0.140 118.873 119.070 -0.095 0.000 2.537 257 H HA 0.190 4.742 4.556 -0.007 0.000 0.295 257 H C -0.023 175.067 175.328 -0.396 0.000 1.054 257 H CA -0.484 55.389 56.048 -0.292 0.000 1.156 257 H CB 0.350 29.872 29.762 -0.400 0.000 1.468 257 H HN 0.347 nan 8.280 nan 0.000 0.551 258 H N -0.065 119.133 119.070 0.214 0.000 2.670 258 H HA 0.438 4.991 4.556 -0.007 0.000 0.361 258 H C 0.057 175.496 175.328 0.185 0.000 1.169 258 H CA -0.863 55.307 56.048 0.203 0.000 1.198 258 H CB 1.620 31.486 29.762 0.173 0.000 1.700 258 H HN 0.238 nan 8.280 nan 0.000 0.542 259 A N 2.272 125.259 122.820 0.279 0.000 2.466 259 A HA 0.211 4.527 4.320 -0.006 0.000 0.238 259 A C -2.141 175.551 177.584 0.180 0.000 1.074 259 A CA -0.980 51.181 52.037 0.207 0.000 0.774 259 A CB -0.680 18.408 19.000 0.147 0.000 1.015 259 A HN 0.404 nan 8.150 nan 0.000 0.498 260 P HA 0.031 nan 4.420 nan 0.000 0.264 260 P C 0.069 177.421 177.300 0.087 0.000 1.183 260 P CA 0.628 63.796 63.100 0.112 0.000 0.763 260 P CB 0.204 31.959 31.700 0.093 0.000 0.807 261 N N -1.346 117.396 118.700 0.069 0.000 2.900 261 N HA -0.142 4.594 4.740 -0.006 0.000 0.240 261 N C -0.352 175.183 175.510 0.042 0.000 0.953 261 N CA 1.190 54.268 53.050 0.047 0.000 0.950 261 N CB -2.238 36.273 38.487 0.040 0.000 1.102 261 N HN 0.394 nan 8.380 nan 0.000 0.593 262 T N 1.684 116.276 114.554 0.063 0.000 2.946 262 T HA -0.045 4.301 4.350 -0.006 0.000 0.311 262 T C 0.807 175.494 174.700 -0.022 0.000 1.063 262 T CA 0.009 62.135 62.100 0.044 0.000 1.139 262 T CB 0.562 69.487 68.868 0.095 0.000 0.994 262 T HN 0.149 nan 8.240 nan 0.000 0.547 263 N N 2.881 121.553 118.700 -0.048 0.000 2.521 263 N HA 0.133 4.869 4.740 -0.006 0.000 0.236 263 N C 0.999 176.409 175.510 -0.167 0.000 1.067 263 N CA -0.183 52.814 53.050 -0.088 0.000 0.939 263 N CB 0.040 38.482 38.487 -0.075 0.000 1.201 263 N HN 0.551 nan 8.380 nan 0.000 0.511 264 I N 1.906 122.355 120.570 -0.200 0.000 2.353 264 I HA -0.222 3.944 4.170 -0.006 0.000 0.248 264 I C 2.188 178.169 176.117 -0.226 0.000 1.119 264 I CA 0.754 61.870 61.300 -0.307 0.000 1.417 264 I CB 0.010 37.829 38.000 -0.301 0.000 1.078 264 I HN 0.545 nan 8.210 nan 0.000 0.421 265 E N 1.426 121.525 120.200 -0.167 0.000 2.204 265 E HA -0.292 4.054 4.350 -0.006 0.000 0.195 265 E C 2.077 178.578 176.600 -0.164 0.000 0.990 265 E CA 1.296 57.610 56.400 -0.143 0.000 0.821 265 E CB -0.609 29.000 29.700 -0.151 0.000 0.750 265 E HN 0.573 nan 8.360 nan 0.000 0.477 266 M N 0.749 120.233 119.600 -0.195 0.000 2.200 266 M HA -0.026 4.450 4.480 -0.006 0.000 0.265 266 M C 2.236 178.321 176.300 -0.359 0.000 1.066 266 M CA 1.123 56.293 55.300 -0.216 0.000 1.127 266 M CB -0.019 32.475 32.600 -0.176 0.000 1.379 266 M HN 0.004 nan 8.290 nan 0.000 0.420 267 I N -0.244 120.032 120.570 -0.490 0.000 2.208 267 I HA -0.275 3.891 4.170 -0.006 0.000 0.245 267 I C 2.196 177.989 176.117 -0.541 0.000 1.097 267 I CA 1.053 61.842 61.300 -0.852 0.000 1.363 267 I CB -0.419 37.100 38.000 -0.802 0.000 1.051 267 I HN 0.156 nan 8.210 nan 0.000 0.413 268 V N 1.024 120.776 119.914 -0.272 0.000 2.343 268 V HA -0.314 3.802 4.120 -0.006 0.000 0.247 268 V C 2.702 178.735 176.094 -0.102 0.000 1.051 268 V CA 2.069 64.310 62.300 -0.098 0.000 1.036 268 V CB -1.019 30.878 31.823 0.123 0.000 0.654 268 V HN 0.508 nan 8.190 nan 0.000 0.451 269 A N -0.289 122.448 122.820 -0.138 0.000 1.902 269 A HA -0.175 4.141 4.320 -0.006 0.000 0.217 269 A C 2.373 179.893 177.584 -0.107 0.000 1.181 269 A CA 1.362 53.327 52.037 -0.120 0.000 0.623 269 A CB -0.424 18.505 19.000 -0.118 0.000 0.818 269 A HN 0.400 nan 8.150 nan 0.000 0.443 270 R N -0.343 120.049 120.500 -0.180 0.000 2.073 270 R HA -0.048 4.288 4.340 -0.006 0.000 0.234 270 R C 2.108 178.449 176.300 0.068 0.000 1.134 270 R CA 1.333 57.379 56.100 -0.091 0.000 0.952 270 R CB -1.043 29.024 30.300 -0.389 0.000 0.850 270 R HN 0.580 nan 8.270 nan 0.000 0.433 271 L N 0.391 121.592 121.223 -0.035 0.000 2.083 271 L HA -0.152 4.184 4.340 -0.006 0.000 0.209 271 L C 2.491 179.454 176.870 0.156 0.000 1.083 271 L CA 1.090 56.014 54.840 0.139 0.000 0.752 271 L CB -0.395 41.716 42.059 0.085 0.000 0.899 271 L HN 0.125 nan 8.230 nan 0.000 0.433 272 I N -0.651 119.946 120.570 0.046 0.000 2.179 272 I HA -0.325 3.841 4.170 -0.006 0.000 0.242 272 I C 2.711 178.800 176.117 -0.046 0.000 1.088 272 I CA 1.283 62.561 61.300 -0.036 0.000 1.357 272 I CB -0.295 37.572 38.000 -0.223 0.000 1.051 272 I HN 0.383 nan 8.210 nan 0.000 0.409 273 Q N 0.731 120.514 119.800 -0.028 0.000 2.135 273 Q HA -0.203 4.133 4.340 -0.006 0.000 0.204 273 Q C 1.423 177.278 176.000 -0.242 0.000 0.981 273 Q CA 1.796 57.521 55.803 -0.129 0.000 0.856 273 Q CB 0.030 28.710 28.738 -0.096 0.000 0.902 273 Q HN 0.465 nan 8.270 nan 0.000 0.425 274 F N -0.702 119.268 119.950 0.032 0.000 2.645 274 F HA 0.300 4.823 4.527 -0.007 0.000 0.300 274 F C 1.147 177.048 175.800 0.168 0.000 1.115 274 F CA 0.284 58.348 58.000 0.106 0.000 1.355 274 F CB 0.732 39.797 39.000 0.109 0.000 1.026 274 F HN 0.152 nan 8.300 nan 0.000 0.536 275 G N 1.059 109.981 108.800 0.204 0.000 2.341 275 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.292 275 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.292 275 G C 0.898 175.949 174.900 0.252 0.000 1.021 275 G CA 0.221 45.440 45.100 0.197 0.000 0.905 275 G HN 0.254 nan 8.290 nan 0.000 0.508 276 K N -0.981 119.594 120.400 0.291 0.000 2.592 276 K HA 0.258 4.574 4.320 -0.006 0.000 0.203 276 K C 0.420 177.147 176.600 0.212 0.000 1.070 276 K CA -0.539 55.917 56.287 0.281 0.000 1.062 276 K CB 0.713 33.440 32.500 0.379 0.000 0.814 276 K HN 0.399 nan 8.250 nan 0.000 0.502 277 L N 1.000 122.328 121.223 0.175 0.000 2.282 277 L HA 0.319 4.655 4.340 -0.006 0.000 0.287 277 L C 1.130 177.987 176.870 -0.023 0.000 1.075 277 L CA 0.230 55.100 54.840 0.052 0.000 0.839 277 L CB 0.916 43.041 42.059 0.110 0.000 1.219 277 L HN 0.215 nan 8.230 nan 0.000 0.434 278 G N 3.037 111.753 108.800 -0.141 0.000 2.396 278 G HA2 0.419 4.375 3.960 -0.006 0.000 0.214 278 G HA3 0.419 4.375 3.960 -0.006 0.000 0.214 278 G C 0.521 174.994 174.900 -0.711 0.000 1.166 278 G CA 0.672 45.584 45.100 -0.313 0.000 0.793 278 G HN 0.965 nan 8.290 nan 0.000 0.533 279 G N -1.919 106.432 108.800 -0.747 0.000 2.428 279 G HA2 0.470 4.427 3.960 -0.006 0.000 0.304 279 G HA3 0.470 4.427 3.960 -0.006 0.000 0.304 279 G C -1.982 172.504 174.900 -0.691 0.000 1.303 279 G CA -0.965 43.737 45.100 -0.665 0.000 0.825 279 G HN 0.028 nan 8.290 nan 0.000 0.484 280 F N -0.311 119.430 119.950 -0.349 0.000 2.577 280 F HA 0.597 5.121 4.527 -0.006 0.000 0.318 280 F C 0.140 175.733 175.800 -0.346 0.000 1.065 280 F CA -0.511 57.209 58.000 -0.468 0.000 0.929 280 F CB 2.610 41.095 39.000 -0.859 0.000 1.237 280 F HN 0.368 nan 8.300 nan 0.000 0.468 281 H N 2.597 121.500 119.070 -0.278 0.000 2.792 281 H HA 0.312 4.864 4.556 -0.006 0.000 0.298 281 H C -1.124 174.080 175.328 -0.206 0.000 1.042 281 H CA -0.753 55.181 56.048 -0.189 0.000 1.300 281 H CB 0.834 30.481 29.762 -0.193 0.000 1.431 281 H HN 0.318 nan 8.280 nan 0.000 0.496 282 F N 3.311 123.364 119.950 0.172 0.000 2.412 282 F HA 0.145 4.668 4.527 -0.006 0.000 0.348 282 F C 0.603 176.437 175.800 0.057 0.000 1.102 282 F CA -0.160 57.899 58.000 0.098 0.000 1.196 282 F CB 0.810 39.868 39.000 0.097 0.000 1.144 282 F HN 0.707 nan 8.300 nan 0.000 0.541 283 N N -0.440 118.415 118.700 0.258 0.000 3.717 283 N HA 0.307 5.043 4.740 -0.006 0.000 0.239 283 N C -2.283 173.310 175.510 0.139 0.000 1.388 283 N CA -0.994 52.148 53.050 0.154 0.000 0.828 283 N CB 0.946 39.484 38.487 0.085 0.000 1.468 283 N HN 0.297 nan 8.380 nan 0.000 0.445 284 D N -1.478 118.986 120.400 0.107 0.000 2.523 284 D HA 0.814 5.451 4.640 -0.006 0.000 0.236 284 D C -1.252 175.098 176.300 0.084 0.000 1.094 284 D CA -0.062 53.995 54.000 0.095 0.000 0.942 284 D CB 2.118 42.971 40.800 0.088 0.000 1.447 284 D HN 0.810 nan 8.370 nan 0.000 0.479 285 S N 0.203 115.946 115.700 0.072 0.000 2.611 285 S HA 0.440 4.906 4.470 -0.006 0.000 0.268 285 S C -0.015 174.587 174.600 0.005 0.000 1.156 285 S CA -0.768 57.473 58.200 0.067 0.000 0.817 285 S CB 2.515 65.773 63.200 0.096 0.000 1.122 285 S HN 0.458 nan 8.310 nan 0.000 0.466 286 K N -0.997 119.365 120.400 -0.063 0.000 2.504 286 K HA 0.339 4.655 4.320 -0.006 0.000 0.203 286 K C 0.196 176.516 176.600 -0.467 0.000 1.350 286 K CA 0.015 56.106 56.287 -0.328 0.000 0.953 286 K CB 0.185 32.346 32.500 -0.565 0.000 1.243 286 K HN 0.681 nan 8.250 nan 0.000 0.534 287 Y N -0.753 119.608 120.300 0.101 0.000 2.569 287 Y HA 0.404 4.950 4.550 -0.007 0.000 0.278 287 Y C 1.400 177.397 175.900 0.162 0.000 1.130 287 Y CA 0.220 58.389 58.100 0.116 0.000 1.280 287 Y CB 0.454 38.978 38.460 0.106 0.000 1.379 287 Y HN 0.100 nan 8.280 nan 0.000 0.508 288 G N -0.949 108.053 108.800 0.338 0.000 3.214 288 G HA2 0.169 4.125 3.960 -0.006 0.000 0.188 288 G HA3 0.169 4.125 3.960 -0.006 0.000 0.188 288 G C -1.311 173.686 174.900 0.162 0.000 1.126 288 G CA -0.320 44.957 45.100 0.295 0.000 0.796 288 G HN -0.059 nan 8.290 nan 0.000 0.631 289 D N 0.730 121.161 120.400 0.051 0.000 2.688 289 D HA 0.211 4.847 4.640 -0.006 0.000 0.228 289 D C 0.573 176.909 176.300 0.060 0.000 1.116 289 D CA -0.309 53.709 54.000 0.030 0.000 1.023 289 D CB -0.072 40.659 40.800 -0.116 0.000 1.100 289 D HN 0.159 nan 8.370 nan 0.000 0.487 290 D N 0.916 121.380 120.400 0.106 0.000 2.264 290 D HA -0.136 4.500 4.640 -0.006 0.000 0.208 290 D C 0.307 176.650 176.300 0.071 0.000 0.966 290 D CA 0.483 54.551 54.000 0.113 0.000 0.864 290 D CB -0.018 40.876 40.800 0.156 0.000 0.933 290 D HN 0.397 nan 8.370 nan 0.000 0.499 291 D N -0.097 120.335 120.400 0.054 0.000 2.751 291 D HA -0.178 4.459 4.640 -0.006 0.000 0.233 291 D C 0.029 176.331 176.300 0.003 0.000 1.149 291 D CA 0.371 54.382 54.000 0.019 0.000 0.682 291 D CB -1.306 39.489 40.800 -0.008 0.000 1.068 291 D HN 0.330 nan 8.370 nan 0.000 0.429 292 L N 0.001 121.252 121.223 0.046 0.000 2.468 292 L HA 0.220 4.556 4.340 -0.006 0.000 0.254 292 L C 0.961 177.878 176.870 0.080 0.000 1.171 292 L CA -0.668 54.209 54.840 0.061 0.000 0.809 292 L CB 0.399 42.508 42.059 0.083 0.000 1.155 292 L HN -0.189 nan 8.230 nan 0.000 0.473 293 D N 1.283 121.750 120.400 0.113 0.000 2.533 293 D HA 0.183 4.819 4.640 -0.006 0.000 0.236 293 D C 0.164 176.525 176.300 0.103 0.000 1.137 293 D CA 0.287 54.365 54.000 0.131 0.000 0.867 293 D CB 0.615 41.487 40.800 0.119 0.000 1.170 293 D HN 0.583 nan 8.370 nan 0.000 0.474 294 A N 2.285 125.170 122.820 0.108 0.000 2.567 294 A HA 0.428 4.745 4.320 -0.006 0.000 0.240 294 A C 1.673 179.303 177.584 0.076 0.000 1.053 294 A CA 0.442 52.542 52.037 0.104 0.000 0.755 294 A CB -0.342 18.720 19.000 0.104 0.000 0.978 294 A HN 0.988 nan 8.150 nan 0.000 0.507 295 G N 1.027 109.880 108.800 0.087 0.000 2.184 295 G HA2 -0.081 3.875 3.960 -0.006 0.000 0.264 295 G HA3 -0.081 3.875 3.960 -0.006 0.000 0.264 295 G C 1.129 176.074 174.900 0.074 0.000 0.975 295 G CA 1.131 46.282 45.100 0.084 0.000 0.642 295 G HN 2.052 nan 8.290 nan 0.000 0.536 296 A N -0.537 122.324 122.820 0.068 0.000 2.119 296 A HA 0.444 4.760 4.320 -0.006 0.000 0.217 296 A C 2.179 179.798 177.584 0.057 0.000 1.153 296 A CA 1.854 53.927 52.037 0.059 0.000 0.692 296 A CB -0.151 18.887 19.000 0.063 0.000 0.799 296 A HN 0.519 nan 8.150 nan 0.000 0.458 297 I N -1.440 119.166 120.570 0.060 0.000 3.366 297 I HA 0.139 4.305 4.170 -0.006 0.000 0.267 297 I C 0.279 176.427 176.117 0.051 0.000 1.149 297 I CA 0.716 62.043 61.300 0.045 0.000 1.436 297 I CB -0.886 37.133 38.000 0.031 0.000 1.379 297 I HN 0.221 nan 8.210 nan 0.000 0.460 298 E N 2.555 122.795 120.200 0.066 0.000 2.795 298 E HA 0.194 4.540 4.350 -0.006 0.000 0.226 298 E C -1.804 174.867 176.600 0.117 0.000 1.088 298 E CA -1.467 54.982 56.400 0.081 0.000 0.812 298 E CB 1.719 31.454 29.700 0.060 0.000 1.328 298 E HN 0.145 nan 8.360 nan 0.000 0.410 299 P HA -0.212 nan 4.420 nan 0.000 0.218 299 P C 1.199 178.674 177.300 0.291 0.000 1.149 299 P CA 0.966 64.203 63.100 0.228 0.000 0.817 299 P CB 0.246 32.099 31.700 0.254 0.000 0.785 300 Y N 1.982 122.275 120.300 -0.012 0.000 2.181 300 Y HA -0.132 4.415 4.550 -0.005 0.000 0.288 300 Y C 2.909 178.775 175.900 -0.056 0.000 1.146 300 Y CA 1.323 59.216 58.100 -0.345 0.000 1.164 300 Y CB -0.918 37.235 38.460 -0.511 0.000 0.982 300 Y HN -0.219 nan 8.280 nan 0.000 0.515 301 R N -0.273 120.220 120.500 -0.013 0.000 2.091 301 R HA -0.206 4.130 4.340 -0.006 0.000 0.238 301 R C 2.208 178.486 176.300 -0.038 0.000 1.136 301 R CA 1.820 57.877 56.100 -0.072 0.000 0.959 301 R CB -0.715 29.581 30.300 -0.006 0.000 0.856 301 R HN 0.422 nan 8.270 nan 0.000 0.437 302 L N 0.507 121.769 121.223 0.065 0.000 2.042 302 L HA -0.136 4.200 4.340 -0.006 0.000 0.210 302 L C 2.001 178.972 176.870 0.168 0.000 1.076 302 L CA 1.702 56.613 54.840 0.118 0.000 0.749 302 L CB -0.771 41.384 42.059 0.160 0.000 0.893 302 L HN 0.281 nan 8.230 nan 0.000 0.432 303 F N -0.350 119.613 119.950 0.022 0.000 2.102 303 F HA -0.207 4.317 4.527 -0.005 0.000 0.298 303 F C 2.044 177.794 175.800 -0.084 0.000 1.105 303 F CA 1.778 59.794 58.000 0.028 0.000 1.239 303 F CB -0.399 38.629 39.000 0.046 0.000 0.991 303 F HN 0.038 nan 8.300 nan 0.000 0.474 304 L N -0.450 120.576 121.223 -0.328 0.000 2.127 304 L HA -0.212 4.124 4.340 -0.006 0.000 0.211 304 L C 2.364 179.037 176.870 -0.329 0.000 1.089 304 L CA 0.815 55.390 54.840 -0.442 0.000 0.757 304 L CB -0.805 41.021 42.059 -0.388 0.000 0.899 304 L HN 0.106 nan 8.230 nan 0.000 0.434 305 V N -0.817 118.948 119.914 -0.249 0.000 2.323 305 V HA -0.251 3.866 4.120 -0.006 0.000 0.244 305 V C 2.192 178.086 176.094 -0.334 0.000 1.041 305 V CA 1.719 63.855 62.300 -0.273 0.000 1.025 305 V CB -0.466 31.156 31.823 -0.335 0.000 0.656 305 V HN 0.215 nan 8.190 nan 0.000 0.451 306 F N 0.919 120.710 119.950 -0.266 0.000 2.293 306 F HA -0.131 4.392 4.527 -0.006 0.000 0.300 306 F C 2.269 177.908 175.800 -0.269 0.000 1.086 306 F CA 1.715 59.580 58.000 -0.224 0.000 1.375 306 F CB -0.637 38.221 39.000 -0.235 0.000 1.045 306 F HN 0.252 nan 8.300 nan 0.000 0.516 307 N N 0.304 118.808 118.700 -0.326 0.000 2.166 307 N HA -0.187 4.549 4.740 -0.006 0.000 0.186 307 N C 1.724 177.133 175.510 -0.168 0.000 1.019 307 N CA 1.461 54.292 53.050 -0.364 0.000 0.856 307 N CB -0.095 38.059 38.487 -0.555 0.000 0.993 307 N HN 0.076 nan 8.380 nan 0.000 0.426 308 E N 0.241 120.354 120.200 -0.145 0.000 2.107 308 E HA -0.066 4.280 4.350 -0.006 0.000 0.191 308 E C 2.110 178.707 176.600 -0.006 0.000 0.982 308 E CA 0.458 56.809 56.400 -0.081 0.000 0.809 308 E CB -0.292 29.362 29.700 -0.076 0.000 0.756 308 E HN 0.471 nan 8.360 nan 0.000 0.459 309 L N 0.289 121.554 121.223 0.070 0.000 2.017 309 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 309 L C 2.513 179.540 176.870 0.262 0.000 1.073 309 L CA 0.917 55.918 54.840 0.269 0.000 0.745 309 L CB -0.564 41.690 42.059 0.325 0.000 0.894 309 L HN -0.009 nan 8.230 nan 0.000 0.432 310 V N -0.154 119.872 119.914 0.185 0.000 2.427 310 V HA -0.289 3.827 4.120 -0.006 0.000 0.248 310 V C 2.135 178.264 176.094 0.059 0.000 1.051 310 V CA 1.996 64.378 62.300 0.137 0.000 1.048 310 V CB -0.513 31.338 31.823 0.046 0.000 0.666 310 V HN 0.473 nan 8.190 nan 0.000 0.456 311 D N 0.349 120.751 120.400 0.004 0.000 2.178 311 D HA -0.138 4.498 4.640 -0.006 0.000 0.201 311 D C 2.119 178.389 176.300 -0.050 0.000 0.980 311 D CA 1.389 55.371 54.000 -0.030 0.000 0.842 311 D CB -0.084 40.683 40.800 -0.056 0.000 0.948 311 D HN 0.374 nan 8.370 nan 0.000 0.472 312 A N 0.480 123.250 122.820 -0.083 0.000 1.883 312 A HA -0.232 4.084 4.320 -0.006 0.000 0.217 312 A C 2.175 179.707 177.584 -0.087 0.000 1.186 312 A CA 1.955 53.870 52.037 -0.203 0.000 0.624 312 A CB -0.883 17.796 19.000 -0.536 0.000 0.822 312 A HN 0.447 nan 8.150 nan 0.000 0.444 313 E N -0.096 120.132 120.200 0.046 0.000 2.077 313 E HA -0.125 4.221 4.350 -0.006 0.000 0.193 313 E C 2.090 178.716 176.600 0.044 0.000 0.989 313 E CA 1.189 57.648 56.400 0.098 0.000 0.800 313 E CB -0.315 29.488 29.700 0.171 0.000 0.746 313 E HN 0.514 nan 8.360 nan 0.000 0.452 314 A N 1.487 124.321 122.820 0.024 0.000 1.908 314 A HA -0.171 4.145 4.320 -0.006 0.000 0.218 314 A C 2.154 179.732 177.584 -0.010 0.000 1.181 314 A CA 1.561 53.602 52.037 0.007 0.000 0.627 314 A CB -0.508 18.490 19.000 -0.003 0.000 0.818 314 A HN 0.221 nan 8.150 nan 0.000 0.445 315 R N -1.063 119.419 120.500 -0.031 0.000 2.316 315 R HA 0.112 4.448 4.340 -0.006 0.000 0.202 315 R C 1.112 177.389 176.300 -0.037 0.000 1.029 315 R CA 0.515 56.590 56.100 -0.043 0.000 1.018 315 R CB -0.376 29.882 30.300 -0.071 0.000 0.888 315 R HN 0.754 nan 8.270 nan 0.000 0.471 316 G N 1.497 110.284 108.800 -0.021 0.000 2.225 316 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.264 316 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.264 316 G C 0.138 175.026 174.900 -0.021 0.000 1.060 316 G CA -0.001 45.095 45.100 -0.007 0.000 0.833 316 G HN 0.141 nan 8.290 nan 0.000 0.498 317 V N 1.040 120.922 119.914 -0.054 0.000 2.540 317 V HA 0.154 4.270 4.120 -0.006 0.000 0.297 317 V C 1.043 177.133 176.094 -0.007 0.000 1.024 317 V CA 0.029 62.283 62.300 -0.078 0.000 1.105 317 V CB 0.974 32.665 31.823 -0.220 0.000 0.938 317 V HN 0.320 nan 8.190 nan 0.000 0.482 318 K N 3.399 123.799 120.400 0.001 0.000 2.218 318 K HA 0.348 4.664 4.320 -0.006 0.000 0.276 318 K C 1.221 177.837 176.600 0.027 0.000 1.022 318 K CA 0.625 56.925 56.287 0.022 0.000 0.946 318 K CB 1.006 33.521 32.500 0.025 0.000 1.000 318 K HN 1.085 nan 8.250 nan 0.000 0.468 319 G N 2.539 111.333 108.800 -0.010 0.000 2.203 319 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.263 319 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.263 319 G C -0.133 174.626 174.900 -0.235 0.000 1.012 319 G CA 0.079 45.140 45.100 -0.065 0.000 0.749 319 G HN 0.529 nan 8.290 nan 0.000 0.512 320 F N 2.876 122.563 119.950 -0.438 0.000 2.468 320 F HA 0.491 5.014 4.527 -0.007 0.000 0.356 320 F C 0.453 175.965 175.800 -0.480 0.000 1.167 320 F CA -1.149 56.663 58.000 -0.313 0.000 1.135 320 F CB 0.177 39.095 39.000 -0.136 0.000 1.197 320 F HN 0.246 nan 8.300 nan 0.000 0.569 321 H N 6.535 125.419 119.070 -0.311 0.000 2.439 321 H HA 0.226 4.778 4.556 -0.007 0.000 0.228 321 H C -2.308 172.768 175.328 -0.419 0.000 1.423 321 H CA -1.487 54.364 56.048 -0.328 0.000 1.386 321 H CB -0.002 29.687 29.762 -0.122 0.000 1.641 321 H HN 0.453 nan 8.280 nan 0.000 0.508 322 P HA 0.193 nan 4.420 nan 0.000 0.268 322 P C -0.030 176.934 177.300 -0.561 0.000 1.205 322 P CA -0.325 62.445 63.100 -0.551 0.000 0.771 322 P CB 1.282 32.629 31.700 -0.588 0.000 0.858 323 A N 3.582 126.132 122.820 -0.450 0.000 2.320 323 A HA 0.337 4.653 4.320 -0.006 0.000 0.287 323 A C -0.007 177.389 177.584 -0.314 0.000 1.181 323 A CA -0.458 51.383 52.037 -0.327 0.000 0.831 323 A CB -0.158 18.737 19.000 -0.175 0.000 1.102 323 A HN 0.580 nan 8.150 nan 0.000 0.513 324 H N 2.343 121.446 119.070 0.054 0.000 2.488 324 H HA 0.594 5.146 4.556 -0.006 0.000 0.322 324 H C -0.639 174.812 175.328 0.205 0.000 1.078 324 H CA -0.124 56.054 56.048 0.216 0.000 1.260 324 H CB 1.378 31.342 29.762 0.336 0.000 1.425 324 H HN 0.669 nan 8.280 nan 0.000 0.471 325 M N 2.856 122.679 119.600 0.373 0.000 2.501 325 M HA 0.403 4.879 4.480 -0.006 0.000 0.293 325 M C -0.405 176.058 176.300 0.271 0.000 1.192 325 M CA -0.283 55.175 55.300 0.262 0.000 0.886 325 M CB 2.692 35.420 32.600 0.212 0.000 1.710 325 M HN 0.318 nan 8.290 nan 0.000 0.457 326 I N 1.506 122.166 120.570 0.150 0.000 2.331 326 I HA 0.278 4.444 4.170 -0.006 0.000 0.292 326 I C -0.606 175.471 176.117 -0.067 0.000 0.998 326 I CA -0.156 61.217 61.300 0.122 0.000 1.267 326 I CB 0.958 39.012 38.000 0.090 0.000 1.386 326 I HN 0.598 nan 8.210 nan 0.000 0.476 327 D N 7.224 127.580 120.400 -0.074 0.000 2.432 327 D HA 0.341 4.977 4.640 -0.006 0.000 0.265 327 D C -0.769 175.532 176.300 0.002 0.000 1.160 327 D CA -0.193 53.746 54.000 -0.101 0.000 0.911 327 D CB 0.667 41.247 40.800 -0.366 0.000 1.052 327 D HN 0.481 nan 8.370 nan 0.000 0.508 328 Q N 1.123 120.916 119.800 -0.011 0.000 2.528 328 Q HA 0.629 4.965 4.340 -0.006 0.000 0.289 328 Q C -0.976 174.886 176.000 -0.230 0.000 1.091 328 Q CA -1.115 54.624 55.803 -0.107 0.000 0.797 328 Q CB 2.166 30.831 28.738 -0.123 0.000 1.466 328 Q HN -0.069 nan 8.270 nan 0.000 0.436 329 K N 0.620 120.797 120.400 -0.371 0.000 2.443 329 K HA 0.438 4.754 4.320 -0.006 0.000 0.252 329 K C -1.815 174.486 176.600 -0.499 0.000 0.933 329 K CA -0.524 55.576 56.287 -0.313 0.000 0.792 329 K CB 1.431 33.894 32.500 -0.062 0.000 1.185 329 K HN 0.464 nan 8.250 nan 0.000 0.425 330 H N 1.353 120.464 119.070 0.068 0.000 2.638 330 H HA 0.332 4.884 4.556 -0.007 0.000 0.303 330 H C 0.091 175.467 175.328 0.080 0.000 1.034 330 H CA -0.642 55.444 56.048 0.063 0.000 1.225 330 H CB 0.908 30.694 29.762 0.040 0.000 1.394 330 H HN 0.491 nan 8.280 nan 0.000 0.477 331 N N 1.895 120.685 118.700 0.150 0.000 2.409 331 N HA -0.045 4.691 4.740 -0.006 0.000 0.174 331 N C 0.932 176.547 175.510 0.176 0.000 1.037 331 N CA 0.705 53.854 53.050 0.165 0.000 0.898 331 N CB 0.921 39.505 38.487 0.162 0.000 1.010 331 N HN 0.493 nan 8.380 nan 0.000 0.445 332 V N -2.167 117.833 119.914 0.143 0.000 3.017 332 V HA 0.467 4.583 4.120 -0.006 0.000 0.354 332 V C -0.080 176.066 176.094 0.087 0.000 1.389 332 V CA -0.272 62.089 62.300 0.102 0.000 1.163 332 V CB -0.170 31.693 31.823 0.067 0.000 1.178 332 V HN 0.149 nan 8.190 nan 0.000 0.547 333 T N -3.838 110.779 114.554 0.105 0.000 2.787 333 T HA 0.446 4.792 4.350 -0.006 0.000 0.297 333 T C -1.245 173.495 174.700 0.066 0.000 1.221 333 T CA -0.336 61.809 62.100 0.075 0.000 1.006 333 T CB 2.009 70.914 68.868 0.061 0.000 1.328 333 T HN 0.163 nan 8.240 nan 0.000 0.509 334 D N 1.361 121.785 120.400 0.039 0.000 2.358 334 D HA 0.233 4.869 4.640 -0.006 0.000 0.258 334 D C -1.500 174.751 176.300 -0.080 0.000 1.223 334 D CA -1.834 52.186 54.000 0.032 0.000 0.886 334 D CB 1.412 42.261 40.800 0.082 0.000 1.120 334 D HN 0.124 nan 8.370 nan 0.000 0.482 335 P HA -0.136 nan 4.420 nan 0.000 0.216 335 P C 1.632 178.706 177.300 -0.377 0.000 1.150 335 P CA 1.006 63.952 63.100 -0.257 0.000 0.843 335 P CB 0.260 31.943 31.700 -0.029 0.000 0.787 336 I N -0.532 119.879 120.570 -0.265 0.000 2.226 336 I HA -0.223 3.943 4.170 -0.006 0.000 0.245 336 I C 2.197 178.026 176.117 -0.479 0.000 1.100 336 I CA 1.521 62.595 61.300 -0.378 0.000 1.374 336 I CB -0.647 37.080 38.000 -0.454 0.000 1.057 336 I HN 0.035 nan 8.210 nan 0.000 0.413 337 E N 0.365 120.288 120.200 -0.461 0.000 2.106 337 E HA -0.141 4.205 4.350 -0.006 0.000 0.192 337 E C 2.340 178.794 176.600 -0.243 0.000 0.984 337 E CA 1.238 57.430 56.400 -0.346 0.000 0.806 337 E CB -0.062 29.527 29.700 -0.186 0.000 0.750 337 E HN 0.340 nan 8.360 nan 0.000 0.458 338 S N 1.069 116.599 115.700 -0.283 0.000 2.355 338 S HA -0.069 4.397 4.470 -0.006 0.000 0.222 338 S C 2.035 176.495 174.600 -0.233 0.000 1.031 338 S CA 0.698 58.751 58.200 -0.245 0.000 0.993 338 S CB -0.127 62.867 63.200 -0.343 0.000 0.859 338 S HN 0.169 nan 8.310 nan 0.000 0.453 339 L N 0.906 121.916 121.223 -0.355 0.000 2.131 339 L HA -0.097 4.239 4.340 -0.006 0.000 0.210 339 L C 2.136 178.925 176.870 -0.134 0.000 1.092 339 L CA 0.953 55.679 54.840 -0.191 0.000 0.759 339 L CB -0.502 41.434 42.059 -0.204 0.000 0.903 339 L HN 0.317 nan 8.230 nan 0.000 0.435 340 I N -0.084 120.380 120.570 -0.176 0.000 2.113 340 I HA -0.302 3.864 4.170 -0.006 0.000 0.238 340 I C 2.124 178.188 176.117 -0.087 0.000 1.070 340 I CA 1.346 62.564 61.300 -0.137 0.000 1.332 340 I CB -0.312 37.582 38.000 -0.175 0.000 1.044 340 I HN 0.318 nan 8.210 nan 0.000 0.402 341 N N 0.411 119.060 118.700 -0.084 0.000 2.309 341 N HA -0.112 4.625 4.740 -0.006 0.000 0.182 341 N C 1.942 177.432 175.510 -0.033 0.000 1.018 341 N CA 1.086 54.106 53.050 -0.050 0.000 0.876 341 N CB -0.211 38.252 38.487 -0.040 0.000 0.972 341 N HN 0.184 nan 8.380 nan 0.000 0.434 342 S N 0.330 116.016 115.700 -0.023 0.000 2.383 342 S HA 0.003 4.470 4.470 -0.006 0.000 0.227 342 S C 2.032 176.624 174.600 -0.014 0.000 1.026 342 S CA 0.942 59.147 58.200 0.007 0.000 0.981 342 S CB -0.223 63.011 63.200 0.055 0.000 0.818 342 S HN 0.489 nan 8.310 nan 0.000 0.472 343 A N 2.284 125.091 122.820 -0.021 0.000 1.930 343 A HA -0.126 4.190 4.320 -0.006 0.000 0.217 343 A C 1.848 179.409 177.584 -0.037 0.000 1.175 343 A CA 1.503 53.531 52.037 -0.015 0.000 0.627 343 A CB -0.785 18.210 19.000 -0.008 0.000 0.815 343 A HN 0.615 nan 8.150 nan 0.000 0.443 344 N N -0.854 117.820 118.700 -0.043 0.000 2.120 344 N HA -0.179 4.558 4.740 -0.006 0.000 0.188 344 N C 1.814 177.275 175.510 -0.082 0.000 1.024 344 N CA 1.206 54.223 53.050 -0.054 0.000 0.852 344 N CB -0.117 38.343 38.487 -0.044 0.000 1.003 344 N HN 0.487 nan 8.380 nan 0.000 0.424 345 E N 1.454 121.611 120.200 -0.072 0.000 2.110 345 E HA -0.061 4.285 4.350 -0.006 0.000 0.193 345 E C 1.753 178.265 176.600 -0.146 0.000 0.988 345 E CA 0.881 57.235 56.400 -0.076 0.000 0.804 345 E CB -0.103 29.579 29.700 -0.030 0.000 0.745 345 E HN 0.339 nan 8.360 nan 0.000 0.458 346 I N -0.101 120.353 120.570 -0.193 0.000 2.202 346 I HA -0.245 3.921 4.170 -0.006 0.000 0.242 346 I C 2.518 178.285 176.117 -0.583 0.000 1.091 346 I CA 1.063 62.144 61.300 -0.366 0.000 1.368 346 I CB -0.227 37.560 38.000 -0.356 0.000 1.058 346 I HN 0.043 nan 8.210 nan 0.000 0.410 347 R N 0.175 120.448 120.500 -0.380 0.000 2.115 347 R HA -0.151 4.186 4.340 -0.006 0.000 0.230 347 R C 2.428 178.526 176.300 -0.337 0.000 1.111 347 R CA 0.997 56.858 56.100 -0.398 0.000 0.976 347 R CB -0.272 29.941 30.300 -0.145 0.000 0.870 347 R HN 0.315 nan 8.270 nan 0.000 0.445 348 R N 0.549 120.900 120.500 -0.249 0.000 2.080 348 R HA -0.145 4.191 4.340 -0.006 0.000 0.236 348 R C 2.134 178.313 176.300 -0.202 0.000 1.137 348 R CA 1.756 57.746 56.100 -0.183 0.000 0.943 348 R CB -0.281 29.946 30.300 -0.122 0.000 0.846 348 R HN 0.202 nan 8.270 nan 0.000 0.431 349 A N -0.052 122.629 122.820 -0.232 0.000 1.933 349 A HA -0.223 4.094 4.320 -0.006 0.000 0.218 349 A C 2.011 179.363 177.584 -0.387 0.000 1.175 349 A CA 1.395 53.358 52.037 -0.124 0.000 0.628 349 A CB -0.856 18.137 19.000 -0.012 0.000 0.814 349 A HN 0.647 nan 8.150 nan 0.000 0.444 350 Y N 0.749 120.377 120.300 -1.119 0.000 2.145 350 Y HA -0.110 4.436 4.550 -0.007 0.000 0.286 350 Y C 2.631 178.214 175.900 -0.529 0.000 1.145 350 Y CA 1.293 58.655 58.100 -1.231 0.000 1.148 350 Y CB -0.751 36.675 38.460 -1.723 0.000 0.981 350 Y HN 0.297 nan 8.280 nan 0.000 0.507 351 A N 0.286 122.801 122.820 -0.508 0.000 1.883 351 A HA -0.272 4.045 4.320 -0.006 0.000 0.217 351 A C 2.129 179.561 177.584 -0.255 0.000 1.186 351 A CA 2.054 53.853 52.037 -0.397 0.000 0.624 351 A CB -0.865 18.006 19.000 -0.215 0.000 0.822 351 A HN 0.688 nan 8.150 nan 0.000 0.444 352 Q N -0.708 119.023 119.800 -0.115 0.000 2.084 352 Q HA -0.109 4.227 4.340 -0.006 0.000 0.202 352 Q C 2.389 178.527 176.000 0.229 0.000 0.978 352 Q CA 1.422 57.267 55.803 0.069 0.000 0.844 352 Q CB -0.418 28.413 28.738 0.157 0.000 0.898 352 Q HN 0.696 nan 8.270 nan 0.000 0.426 353 A N 0.795 123.681 122.820 0.110 0.000 1.972 353 A HA -0.153 4.163 4.320 -0.006 0.000 0.219 353 A C 1.997 179.517 177.584 -0.107 0.000 1.169 353 A CA 1.082 53.088 52.037 -0.052 0.000 0.635 353 A CB -0.593 18.285 19.000 -0.203 0.000 0.810 353 A HN 0.309 nan 8.150 nan 0.000 0.446 354 L N -0.727 120.349 121.223 -0.245 0.000 2.291 354 L HA -0.074 4.262 4.340 -0.006 0.000 0.214 354 L C 2.075 178.880 176.870 -0.109 0.000 1.120 354 L CA 0.530 55.231 54.840 -0.232 0.000 0.799 354 L CB -0.404 41.431 42.059 -0.374 0.000 0.925 354 L HN 0.369 nan 8.230 nan 0.000 0.446 355 L N -0.694 120.491 121.223 -0.063 0.000 2.395 355 L HA 0.010 4.346 4.340 -0.006 0.000 0.218 355 L C 0.818 177.701 176.870 0.021 0.000 1.130 355 L CA -0.227 54.597 54.840 -0.026 0.000 0.826 355 L CB -0.190 41.853 42.059 -0.027 0.000 0.941 355 L HN -0.033 nan 8.230 nan 0.000 0.451 356 V N 1.418 121.369 119.914 0.062 0.000 2.557 356 V HA -0.135 3.981 4.120 -0.006 0.000 0.301 356 V C 0.498 176.621 176.094 0.049 0.000 1.026 356 V CA 0.199 62.553 62.300 0.090 0.000 1.137 356 V CB 0.401 32.288 31.823 0.108 0.000 0.917 356 V HN 0.163 nan 8.190 nan 0.000 0.484 357 D N 5.147 125.581 120.400 0.057 0.000 2.435 357 D HA 0.106 4.742 4.640 -0.006 0.000 0.230 357 D C 1.293 177.617 176.300 0.040 0.000 1.215 357 D CA -0.048 53.976 54.000 0.039 0.000 0.947 357 D CB 0.342 41.170 40.800 0.047 0.000 1.048 357 D HN 0.465 nan 8.370 nan 0.000 0.512 358 R N 2.209 122.722 120.500 0.021 0.000 2.189 358 R HA -0.006 4.330 4.340 -0.006 0.000 0.218 358 R C 1.918 178.214 176.300 -0.005 0.000 1.074 358 R CA 0.894 57.003 56.100 0.014 0.000 0.991 358 R CB 0.157 30.459 30.300 0.004 0.000 0.883 358 R HN 0.378 nan 8.270 nan 0.000 0.457 359 A N 1.461 124.271 122.820 -0.017 0.000 1.873 359 A HA -0.069 4.247 4.320 -0.006 0.000 0.215 359 A C 2.380 179.917 177.584 -0.079 0.000 1.186 359 A CA 1.541 53.553 52.037 -0.042 0.000 0.616 359 A CB -0.615 18.362 19.000 -0.039 0.000 0.823 359 A HN 0.345 nan 8.150 nan 0.000 0.442 360 A N -0.547 122.229 122.820 -0.073 0.000 1.902 360 A HA -0.046 4.270 4.320 -0.006 0.000 0.217 360 A C 2.142 179.636 177.584 -0.151 0.000 1.181 360 A CA 1.765 53.705 52.037 -0.161 0.000 0.623 360 A CB -0.669 18.325 19.000 -0.010 0.000 0.818 360 A HN 0.631 nan 8.150 nan 0.000 0.443 361 L N 0.941 122.189 121.223 0.041 0.000 2.012 361 L HA -0.184 4.152 4.340 -0.006 0.000 0.210 361 L C 2.855 179.755 176.870 0.050 0.000 1.073 361 L CA 2.901 57.817 54.840 0.126 0.000 0.748 361 L CB -0.767 41.352 42.059 0.101 0.000 0.891 361 L HN 0.543 nan 8.230 nan 0.000 0.431 362 S N -1.047 114.647 115.700 -0.010 0.000 2.383 362 S HA -0.145 4.321 4.470 -0.006 0.000 0.229 362 S C 2.134 176.704 174.600 -0.050 0.000 1.030 362 S CA 1.053 59.239 58.200 -0.023 0.000 1.002 362 S CB -1.697 61.483 63.200 -0.033 0.000 0.829 362 S HN 0.517 nan 8.310 nan 0.000 0.467 363 G N 0.256 108.973 108.800 -0.137 0.000 2.421 363 G HA2 -0.128 3.828 3.960 -0.006 0.000 0.216 363 G HA3 -0.128 3.828 3.960 -0.006 0.000 0.216 363 G C 1.202 176.015 174.900 -0.145 0.000 1.171 363 G CA 0.911 45.891 45.100 -0.200 0.000 0.775 363 G HN 0.594 nan 8.290 nan 0.000 0.543 364 Y N 0.963 121.264 120.300 0.003 0.000 2.293 364 Y HA -0.028 4.518 4.550 -0.006 0.000 0.291 364 Y C 3.086 178.988 175.900 0.003 0.000 1.137 364 Y CA 1.080 59.182 58.100 0.004 0.000 1.202 364 Y CB -0.407 38.058 38.460 0.008 0.000 0.990 364 Y HN 0.300 nan 8.280 nan 0.000 0.537 365 Q N -0.090 119.793 119.800 0.138 0.000 2.083 365 Q HA -0.160 4.176 4.340 -0.006 0.000 0.198 365 Q C 2.004 178.033 176.000 0.049 0.000 0.969 365 Q CA 1.381 57.232 55.803 0.079 0.000 0.838 365 Q CB -0.172 28.596 28.738 0.049 0.000 0.900 365 Q HN 0.566 nan 8.270 nan 0.000 0.436 366 E N 0.918 121.135 120.200 0.029 0.000 2.058 366 E HA -0.184 4.162 4.350 -0.006 0.000 0.194 366 E C 1.117 177.731 176.600 0.023 0.000 0.997 366 E CA 1.173 57.580 56.400 0.013 0.000 0.801 366 E CB 0.029 29.725 29.700 -0.008 0.000 0.746 366 E HN 0.330 nan 8.360 nan 0.000 0.450 367 D N -0.076 120.348 120.400 0.040 0.000 2.340 367 D HA 0.009 4.645 4.640 -0.006 0.000 0.220 367 D C -0.365 175.970 176.300 0.059 0.000 1.039 367 D CA 0.179 54.209 54.000 0.049 0.000 0.866 367 D CB -0.094 40.743 40.800 0.063 0.000 0.913 367 D HN 0.148 nan 8.370 nan 0.000 0.523 368 N N 1.211 119.948 118.700 0.062 0.000 2.735 368 N HA -0.177 4.559 4.740 -0.006 0.000 0.248 368 N C -0.687 174.856 175.510 0.055 0.000 1.083 368 N CA 0.392 53.472 53.050 0.051 0.000 0.703 368 N CB -0.721 37.785 38.487 0.032 0.000 1.005 368 N HN 0.080 nan 8.380 nan 0.000 0.550 369 D N 0.105 120.559 120.400 0.091 0.000 2.522 369 D HA 0.443 5.079 4.640 -0.006 0.000 0.218 369 D C 1.113 177.410 176.300 -0.006 0.000 1.149 369 D CA 0.333 54.366 54.000 0.055 0.000 0.981 369 D CB 0.166 41.048 40.800 0.136 0.000 1.041 369 D HN 0.390 nan 8.370 nan 0.000 0.518 370 A N 3.555 126.371 122.820 -0.008 0.000 1.908 370 A HA -0.186 4.130 4.320 -0.006 0.000 0.218 370 A C 2.081 179.632 177.584 -0.055 0.000 1.181 370 A CA 0.996 53.023 52.037 -0.017 0.000 0.627 370 A CB -0.476 18.520 19.000 -0.007 0.000 0.818 370 A HN 0.602 nan 8.150 nan 0.000 0.445 371 L N -1.415 119.760 121.223 -0.079 0.000 2.017 371 L HA -0.156 4.180 4.340 -0.006 0.000 0.208 371 L C 2.442 179.205 176.870 -0.179 0.000 1.073 371 L CA 1.695 56.474 54.840 -0.101 0.000 0.745 371 L CB -0.207 41.800 42.059 -0.088 0.000 0.894 371 L HN 0.272 nan 8.230 nan 0.000 0.432 372 M N -0.675 118.729 119.600 -0.326 0.000 2.319 372 M HA -0.047 4.429 4.480 -0.006 0.000 0.265 372 M C 2.384 178.339 176.300 -0.575 0.000 1.068 372 M CA 1.417 56.341 55.300 -0.627 0.000 1.118 372 M CB -1.458 30.372 32.600 -1.284 0.000 1.395 372 M HN 0.452 nan 8.290 nan 0.000 0.435 373 A N -0.584 122.048 122.820 -0.313 0.000 1.858 373 A HA -0.159 4.157 4.320 -0.006 0.000 0.216 373 A C 2.388 179.973 177.584 0.002 0.000 1.190 373 A CA 2.385 54.403 52.037 -0.032 0.000 0.617 373 A CB -1.199 17.832 19.000 0.053 0.000 0.827 373 A HN 0.416 nan 8.150 nan 0.000 0.443 374 T N -1.019 113.526 114.554 -0.016 0.000 2.867 374 T HA -0.121 4.225 4.350 -0.006 0.000 0.268 374 T C 1.902 176.618 174.700 0.027 0.000 1.057 374 T CA 1.812 63.932 62.100 0.034 0.000 1.136 374 T CB -0.222 68.661 68.868 0.025 0.000 0.874 374 T HN 0.598 nan 8.240 nan 0.000 0.466 375 E N 0.377 120.552 120.200 -0.041 0.000 2.204 375 E HA -0.056 4.290 4.350 -0.006 0.000 0.194 375 E C 2.128 178.726 176.600 -0.003 0.000 0.989 375 E CA 1.408 57.782 56.400 -0.044 0.000 0.824 375 E CB -0.585 29.058 29.700 -0.095 0.000 0.756 375 E HN 0.379 nan 8.360 nan 0.000 0.477 376 T N 0.739 115.303 114.554 0.017 0.000 2.821 376 T HA -0.046 4.300 4.350 -0.006 0.000 0.267 376 T C 1.714 176.490 174.700 0.127 0.000 1.046 376 T CA 1.146 63.300 62.100 0.090 0.000 1.139 376 T CB -0.151 68.819 68.868 0.171 0.000 0.871 376 T HN 0.141 nan 8.240 nan 0.000 0.454 377 L N 0.351 121.672 121.223 0.163 0.000 2.056 377 L HA -0.039 4.297 4.340 -0.006 0.000 0.207 377 L C 2.746 179.738 176.870 0.205 0.000 1.078 377 L CA 0.965 55.977 54.840 0.286 0.000 0.749 377 L CB -0.379 41.899 42.059 0.366 0.000 0.901 377 L HN 0.063 nan 8.230 nan 0.000 0.433 378 K N 0.459 120.929 120.400 0.117 0.000 2.147 378 K HA -0.128 4.188 4.320 -0.006 0.000 0.205 378 K C 2.119 178.716 176.600 -0.005 0.000 1.049 378 K CA 1.178 57.483 56.287 0.030 0.000 0.936 378 K CB -0.271 32.211 32.500 -0.029 0.000 0.722 378 K HN 0.310 nan 8.250 nan 0.000 0.446 379 R N 0.121 120.626 120.500 0.008 0.000 2.120 379 R HA -0.080 4.256 4.340 -0.006 0.000 0.234 379 R C 2.239 178.522 176.300 -0.028 0.000 1.123 379 R CA 1.291 57.382 56.100 -0.015 0.000 0.975 379 R CB -0.230 30.074 30.300 0.006 0.000 0.866 379 R HN 0.157 nan 8.270 nan 0.000 0.446 380 A N 0.076 122.902 122.820 0.009 0.000 1.874 380 A HA -0.156 4.160 4.320 -0.006 0.000 0.214 380 A C 1.921 179.434 177.584 -0.118 0.000 1.189 380 A CA 0.734 52.774 52.037 0.005 0.000 0.615 380 A CB -0.643 18.450 19.000 0.156 0.000 0.830 380 A HN 0.400 nan 8.150 nan 0.000 0.443 381 Y N 0.901 120.942 120.300 -0.432 0.000 2.224 381 Y HA -0.154 4.393 4.550 -0.006 0.000 0.289 381 Y C 2.299 177.997 175.900 -0.336 0.000 1.146 381 Y CA 1.873 59.582 58.100 -0.652 0.000 1.182 381 Y CB -0.195 37.716 38.460 -0.916 0.000 0.983 381 Y HN 0.230 nan 8.280 nan 0.000 0.524 382 R N -0.300 119.993 120.500 -0.345 0.000 2.280 382 R HA 0.003 4.339 4.340 -0.006 0.000 0.207 382 R C 0.359 176.481 176.300 -0.298 0.000 1.043 382 R CA 0.828 56.718 56.100 -0.350 0.000 1.006 382 R CB -0.459 29.733 30.300 -0.180 0.000 0.885 382 R HN 0.154 nan 8.270 nan 0.000 0.467 383 T N 1.676 116.080 114.554 -0.251 0.000 2.853 383 T HA -0.038 4.308 4.350 -0.006 0.000 0.298 383 T C -0.136 174.435 174.700 -0.215 0.000 0.978 383 T CA -0.049 61.935 62.100 -0.192 0.000 1.152 383 T CB 0.872 69.653 68.868 -0.146 0.000 0.914 383 T HN 0.009 nan 8.240 nan 0.000 0.539 384 D N 3.449 123.743 120.400 -0.177 0.000 2.402 384 D HA 0.091 4.727 4.640 -0.006 0.000 0.235 384 D C 1.129 177.349 176.300 -0.132 0.000 1.226 384 D CA -0.758 53.146 54.000 -0.160 0.000 0.918 384 D CB 0.330 41.053 40.800 -0.128 0.000 1.043 384 D HN 0.339 nan 8.370 nan 0.000 0.506 385 V N 1.637 121.470 119.914 -0.134 0.000 3.646 385 V HA 0.108 4.224 4.120 -0.006 0.000 0.277 385 V C 1.702 177.751 176.094 -0.074 0.000 1.274 385 V CA 0.171 62.405 62.300 -0.110 0.000 1.164 385 V CB -0.090 31.662 31.823 -0.118 0.000 0.926 385 V HN 0.291 nan 8.190 nan 0.000 0.442 386 E N 2.626 122.785 120.200 -0.069 0.000 2.130 386 E HA -0.130 4.217 4.350 -0.006 0.000 0.196 386 E C -0.157 176.442 176.600 -0.002 0.000 0.998 386 E CA 2.397 58.773 56.400 -0.041 0.000 0.806 386 E CB -1.463 28.211 29.700 -0.044 0.000 0.738 386 E HN 0.524 nan 8.360 nan 0.000 0.459 387 P HA -0.085 nan 4.420 nan 0.000 0.218 387 P C 1.221 178.640 177.300 0.199 0.000 1.149 387 P CA 1.191 64.352 63.100 0.102 0.000 0.817 387 P CB -0.015 31.739 31.700 0.090 0.000 0.785 388 I N -1.316 119.321 120.570 0.112 0.000 2.252 388 I HA -0.202 3.964 4.170 -0.006 0.000 0.245 388 I C 2.183 178.358 176.117 0.096 0.000 1.102 388 I CA 1.277 62.665 61.300 0.147 0.000 1.385 388 I CB -0.611 37.399 38.000 0.018 0.000 1.064 388 I HN -0.105 nan 8.210 nan 0.000 0.414 389 L N 0.519 121.762 121.223 0.034 0.000 2.046 389 L HA -0.166 4.170 4.340 -0.006 0.000 0.208 389 L C 2.888 179.770 176.870 0.020 0.000 1.077 389 L CA 1.299 56.147 54.840 0.014 0.000 0.747 389 L CB -0.936 41.113 42.059 -0.017 0.000 0.896 389 L HN 0.220 nan 8.230 nan 0.000 0.432 390 A N 0.399 123.233 122.820 0.024 0.000 1.877 390 A HA -0.247 4.070 4.320 -0.006 0.000 0.216 390 A C 2.229 179.810 177.584 -0.005 0.000 1.186 390 A CA 1.897 53.940 52.037 0.010 0.000 0.620 390 A CB -0.479 18.528 19.000 0.012 0.000 0.822 390 A HN 0.405 nan 8.150 nan 0.000 0.443 391 E N 0.508 120.707 120.200 -0.002 0.000 2.110 391 E HA -0.061 4.285 4.350 -0.006 0.000 0.193 391 E C 1.926 178.499 176.600 -0.045 0.000 0.988 391 E CA 1.659 58.005 56.400 -0.089 0.000 0.804 391 E CB -0.534 29.025 29.700 -0.237 0.000 0.745 391 E HN 0.446 nan 8.360 nan 0.000 0.458 392 A N 0.758 123.584 122.820 0.011 0.000 1.933 392 A HA -0.181 4.135 4.320 -0.006 0.000 0.218 392 A C 2.246 179.840 177.584 0.017 0.000 1.175 392 A CA 1.659 53.710 52.037 0.023 0.000 0.628 392 A CB -0.445 18.580 19.000 0.042 0.000 0.814 392 A HN 0.226 nan 8.150 nan 0.000 0.444 393 R N -1.188 119.318 120.500 0.010 0.000 2.062 393 R HA -0.047 4.289 4.340 -0.006 0.000 0.229 393 R C 2.545 178.841 176.300 -0.007 0.000 1.128 393 R CA 1.179 57.284 56.100 0.009 0.000 0.960 393 R CB -0.348 29.953 30.300 0.003 0.000 0.855 393 R HN 0.547 nan 8.270 nan 0.000 0.432 394 R N 1.801 122.287 120.500 -0.025 0.000 2.096 394 R HA -0.195 4.142 4.340 -0.006 0.000 0.240 394 R C 2.275 178.553 176.300 -0.037 0.000 1.139 394 R CA 2.179 58.255 56.100 -0.039 0.000 0.952 394 R CB -0.145 30.117 30.300 -0.063 0.000 0.854 394 R HN 0.245 nan 8.270 nan 0.000 0.436 395 R N -0.276 120.202 120.500 -0.037 0.000 2.235 395 R HA -0.021 4.315 4.340 -0.006 0.000 0.213 395 R C 1.228 177.526 176.300 -0.003 0.000 1.059 395 R CA 1.612 57.696 56.100 -0.027 0.000 0.997 395 R CB -0.247 30.034 30.300 -0.032 0.000 0.884 395 R HN 0.247 nan 8.270 nan 0.000 0.462 396 T N -3.833 110.726 114.554 0.009 0.000 3.134 396 T HA 0.374 4.721 4.350 -0.006 0.000 0.260 396 T C 1.176 175.888 174.700 0.021 0.000 1.027 396 T CA 0.006 62.123 62.100 0.028 0.000 0.913 396 T CB 0.987 69.890 68.868 0.058 0.000 1.046 396 T HN 0.435 nan 8.240 nan 0.000 0.553 397 G N 0.186 108.986 108.800 0.000 0.000 2.157 397 G HA2 -0.051 3.905 3.960 -0.006 0.000 0.239 397 G HA3 -0.051 3.905 3.960 -0.006 0.000 0.239 397 G C 0.471 175.363 174.900 -0.015 0.000 0.982 397 G CA -0.252 44.841 45.100 -0.012 0.000 0.650 397 G HN 0.989 nan 8.290 nan 0.000 0.527 398 G N -0.368 108.429 108.800 -0.005 0.000 2.531 398 G HA2 0.812 4.769 3.960 -0.006 0.000 0.281 398 G HA3 0.812 4.769 3.960 -0.006 0.000 0.281 398 G C 0.221 175.112 174.900 -0.016 0.000 1.382 398 G CA 0.242 45.339 45.100 -0.006 0.000 1.045 398 G HN 1.523 nan 8.290 nan 0.000 0.533 399 A N -1.411 121.402 122.820 -0.012 0.000 2.324 399 A HA 0.567 4.883 4.320 -0.006 0.000 0.330 399 A C 1.132 178.708 177.584 -0.012 0.000 1.165 399 A CA -0.506 51.523 52.037 -0.013 0.000 0.813 399 A CB 1.688 20.685 19.000 -0.006 0.000 1.197 399 A HN 0.669 nan 8.150 nan 0.000 0.484 400 V N 1.140 121.045 119.914 -0.015 0.000 2.332 400 V HA -0.107 4.009 4.120 -0.006 0.000 0.248 400 V C 0.764 176.853 176.094 -0.009 0.000 1.055 400 V CA 2.404 64.695 62.300 -0.014 0.000 1.038 400 V CB -0.321 31.491 31.823 -0.018 0.000 0.651 400 V HN 0.879 nan 8.190 nan 0.000 0.450 401 D N -1.488 118.909 120.400 -0.005 0.000 2.420 401 D HA 0.246 4.882 4.640 -0.006 0.000 0.255 401 D C -2.021 174.282 176.300 0.006 0.000 1.185 401 D CA -2.002 51.997 54.000 -0.001 0.000 0.904 401 D CB 2.077 42.878 40.800 0.002 0.000 1.102 401 D HN 0.046 nan 8.370 nan 0.000 0.534 402 P HA -0.152 nan 4.420 nan 0.000 0.214 402 P C 1.640 178.958 177.300 0.030 0.000 1.163 402 P CA 0.644 63.745 63.100 0.001 0.000 0.889 402 P CB 0.514 32.197 31.700 -0.027 0.000 0.790 403 V N -0.083 119.842 119.914 0.019 0.000 2.427 403 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 403 V C 2.467 178.631 176.094 0.115 0.000 1.051 403 V CA 2.143 64.479 62.300 0.060 0.000 1.048 403 V CB -1.768 30.068 31.823 0.022 0.000 0.666 403 V HN 0.098 nan 8.190 nan 0.000 0.456 404 A N -0.263 122.596 122.820 0.064 0.000 1.930 404 A HA -0.201 4.115 4.320 -0.006 0.000 0.217 404 A C 2.393 180.010 177.584 0.055 0.000 1.175 404 A CA 2.404 54.472 52.037 0.052 0.000 0.627 404 A CB -0.851 18.165 19.000 0.026 0.000 0.815 404 A HN 0.494 nan 8.150 nan 0.000 0.443 405 T N -1.643 112.947 114.554 0.059 0.000 2.857 405 T HA -0.118 4.228 4.350 -0.006 0.000 0.266 405 T C 1.772 176.518 174.700 0.077 0.000 1.048 405 T CA 1.482 63.611 62.100 0.048 0.000 1.139 405 T CB -0.401 68.487 68.868 0.034 0.000 0.874 405 T HN 0.583 nan 8.240 nan 0.000 0.455 406 Y N 2.380 122.671 120.300 -0.016 0.000 2.128 406 Y HA -0.154 4.391 4.550 -0.007 0.000 0.284 406 Y C 2.432 178.349 175.900 0.027 0.000 1.154 406 Y CA 1.328 59.422 58.100 -0.011 0.000 1.149 406 Y CB -0.189 38.251 38.460 -0.032 0.000 0.976 406 Y HN 0.004 nan 8.280 nan 0.000 0.505 407 R N -0.091 120.414 120.500 0.009 0.000 2.075 407 R HA -0.102 4.234 4.340 -0.006 0.000 0.232 407 R C 2.521 178.772 176.300 -0.082 0.000 1.126 407 R CA 1.104 57.158 56.100 -0.077 0.000 0.963 407 R CB -0.684 29.637 30.300 0.036 0.000 0.858 407 R HN 0.446 nan 8.270 nan 0.000 0.435 408 A N 1.208 124.007 122.820 -0.035 0.000 1.972 408 A HA -0.184 4.132 4.320 -0.006 0.000 0.219 408 A C 2.219 179.777 177.584 -0.043 0.000 1.169 408 A CA 1.881 53.901 52.037 -0.030 0.000 0.635 408 A CB -0.500 18.493 19.000 -0.011 0.000 0.810 408 A HN 0.450 nan 8.150 nan 0.000 0.446 409 S N -1.396 114.270 115.700 -0.056 0.000 2.423 409 S HA 0.248 4.714 4.470 -0.006 0.000 0.231 409 S C 1.609 176.177 174.600 -0.053 0.000 1.014 409 S CA 1.356 59.533 58.200 -0.038 0.000 0.965 409 S CB -0.747 62.447 63.200 -0.010 0.000 0.785 409 S HN 2.013 nan 8.310 nan 0.000 0.495 410 G N 0.166 108.895 108.800 -0.118 0.000 2.147 410 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.244 410 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.244 410 G C 0.205 175.038 174.900 -0.112 0.000 1.005 410 G CA 0.448 45.481 45.100 -0.113 0.000 0.713 410 G HN 0.607 nan 8.290 nan 0.000 0.515 411 Y N 0.911 121.035 120.300 -0.294 0.000 2.081 411 Y HA -0.210 4.336 4.550 -0.007 0.000 0.280 411 Y C 2.822 178.639 175.900 -0.138 0.000 1.163 411 Y CA 2.887 60.864 58.100 -0.205 0.000 1.135 411 Y CB -0.188 38.143 38.460 -0.215 0.000 0.970 411 Y HN 0.327 nan 8.280 nan 0.000 0.498 412 R N 0.938 121.390 120.500 -0.080 0.000 2.103 412 R HA -0.176 4.161 4.340 -0.006 0.000 0.242 412 R C 2.209 178.461 176.300 -0.080 0.000 1.142 412 R CA 1.829 57.930 56.100 0.002 0.000 0.960 412 R CB -1.213 29.136 30.300 0.081 0.000 0.858 412 R HN 0.441 nan 8.270 nan 0.000 0.439 413 A N 0.631 123.395 122.820 -0.093 0.000 1.969 413 A HA -0.123 4.193 4.320 -0.006 0.000 0.218 413 A C 2.242 179.763 177.584 -0.105 0.000 1.169 413 A CA 1.430 53.422 52.037 -0.076 0.000 0.635 413 A CB -0.610 18.353 19.000 -0.061 0.000 0.810 413 A HN 0.433 nan 8.150 nan 0.000 0.445 414 R N 0.406 120.807 120.500 -0.164 0.000 2.062 414 R HA -0.118 4.219 4.340 -0.006 0.000 0.231 414 R C 2.029 178.206 176.300 -0.205 0.000 1.136 414 R CA 2.286 58.277 56.100 -0.182 0.000 0.948 414 R CB -0.668 29.494 30.300 -0.229 0.000 0.845 414 R HN 0.486 nan 8.270 nan 0.000 0.430 415 V N -1.203 118.518 119.914 -0.321 0.000 2.626 415 V HA 0.015 4.132 4.120 -0.006 0.000 0.252 415 V C 2.375 178.405 176.094 -0.106 0.000 1.067 415 V CA 1.500 63.657 62.300 -0.237 0.000 1.081 415 V CB -0.976 30.668 31.823 -0.299 0.000 0.686 415 V HN 0.396 nan 8.190 nan 0.000 0.468 416 A N 0.894 123.663 122.820 -0.086 0.000 1.898 416 A HA 0.124 4.440 4.320 -0.006 0.000 0.216 416 A C 2.446 180.012 177.584 -0.031 0.000 1.181 416 A CA 2.114 54.130 52.037 -0.036 0.000 0.620 416 A CB -0.951 18.035 19.000 -0.023 0.000 0.819 416 A HN 0.930 nan 8.150 nan 0.000 0.442 417 A N -0.360 122.433 122.820 -0.045 0.000 2.014 417 A HA -0.044 4.272 4.320 -0.006 0.000 0.218 417 A C 1.833 179.399 177.584 -0.029 0.000 1.163 417 A CA 1.360 53.378 52.037 -0.033 0.000 0.652 417 A CB -0.323 18.655 19.000 -0.037 0.000 0.808 417 A HN 0.642 nan 8.150 nan 0.000 0.449 418 E N -0.439 119.737 120.200 -0.041 0.000 2.190 418 E HA 0.008 4.354 4.350 -0.006 0.000 0.191 418 E C 0.235 176.828 176.600 -0.012 0.000 0.978 418 E CA 0.214 56.596 56.400 -0.029 0.000 0.839 418 E CB 0.120 29.795 29.700 -0.043 0.000 0.787 418 E HN 0.451 nan 8.360 nan 0.000 0.473 419 R N 2.442 122.936 120.500 -0.010 0.000 2.295 419 R HA 0.261 4.598 4.340 -0.006 0.000 0.324 419 R C -2.414 173.893 176.300 0.012 0.000 0.968 419 R CA -1.914 54.191 56.100 0.008 0.000 0.837 419 R CB 0.909 31.219 30.300 0.016 0.000 1.133 419 R HN -0.012 nan 8.270 nan 0.000 0.450 420 P HA 0.091 nan 4.420 nan 0.000 0.276 420 P C -0.767 176.546 177.300 0.021 0.000 1.235 420 P CA -0.275 62.835 63.100 0.017 0.000 0.772 420 P CB 1.268 32.979 31.700 0.018 0.000 0.871 421 A N 3.153 125.985 122.820 0.021 0.000 2.388 421 A HA 0.282 4.598 4.320 -0.006 0.000 0.257 421 A C 0.808 178.405 177.584 0.022 0.000 1.095 421 A CA -0.270 51.781 52.037 0.024 0.000 0.791 421 A CB -0.136 18.879 19.000 0.026 0.000 1.029 421 A HN 0.581 nan 8.150 nan 0.000 0.489 422 S N 0.186 115.898 115.700 0.021 0.000 2.563 422 S HA 0.186 4.653 4.470 -0.006 0.000 0.284 422 S C 0.958 175.568 174.600 0.017 0.000 1.331 422 S CA 0.205 58.416 58.200 0.018 0.000 1.047 422 S CB 0.286 63.494 63.200 0.013 0.000 0.859 422 S HN 1.686 nan 8.310 nan 0.000 0.514 423 V N 1.550 121.473 119.914 0.015 0.000 3.502 423 V HA 0.744 4.860 4.120 -0.006 0.000 0.288 423 V C 0.395 176.496 176.094 0.012 0.000 1.461 423 V CA 0.404 62.713 62.300 0.015 0.000 1.029 423 V CB -0.766 31.066 31.823 0.015 0.000 0.843 423 V HN 0.926 nan 8.190 nan 0.000 0.438 424 A N 0.000 122.827 122.820 0.011 0.000 2.254 424 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 424 A CA 0.000 52.042 52.037 0.009 0.000 0.836 424 A CB 0.000 19.006 19.000 0.011 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486