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 1jjk_1_K DATA FIRST_RESID 12 DATA SEQUENCE VTNSPVVVAL DYHNRDDALA FVDKIDPRDC RLKVGKEXFT LFGPQFVREL DATA SEQUENCE QQRGFDIFLD LKFHDIPNTA AHAVAAAADL GVWXVNVHAS GGARXXTAAR DATA SEQUENCE EALVPFGKDA PLLIAVTVLT SXEASDLVDL GXTLSPADYA ERLAALTQKC DATA SEQUENCE GLDGVVCSAQ EAVRFKQVFG QEFKLVTPGI RPQGSEAGDQ RRIXTPEQAL DATA SEQUENCE SAGVDYXVIG RPVTQSVDPA QTLKAINASL Q 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.037 176.094 -0.095 0.000 1.182 12 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 12 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 13 T N 2.152 116.648 114.554 -0.098 0.000 2.919 13 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 13 T C 0.133 174.802 174.700 -0.051 0.000 1.020 13 T CA -0.160 61.892 62.100 -0.081 0.000 0.994 13 T CB 2.100 70.917 68.868 -0.085 0.000 1.180 13 T HN 0.662 nan 8.240 nan 0.000 0.566 14 N N -0.490 118.186 118.700 -0.040 0.000 2.360 14 N HA 0.148 4.888 4.740 -0.000 0.000 0.211 14 N C 0.426 175.914 175.510 -0.036 0.000 1.147 14 N CA -0.026 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.782 39.250 38.487 -0.031 0.000 1.206 14 N HN 0.636 nan 8.380 nan 0.000 0.478 15 S N 2.997 118.684 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.586 4.470 -0.000 0.000 0.286 15 S C -1.697 172.900 174.600 -0.005 0.000 1.314 15 S CA -0.808 57.387 58.200 -0.008 0.000 1.062 15 S CB 0.910 64.121 63.200 0.018 0.000 0.865 15 S HN 0.102 nan 8.310 nan 0.000 0.498 16 P HA 0.130 nan 4.420 nan 0.000 0.255 16 P C -0.485 176.879 177.300 0.106 0.000 1.357 16 P CA -0.001 63.069 63.100 -0.050 0.000 0.839 16 P CB -0.060 31.575 31.700 -0.108 0.000 1.356 17 V N 1.063 121.039 119.914 0.102 0.000 2.407 17 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 17 V C 0.339 176.520 176.094 0.143 0.000 1.037 17 V CA -0.517 61.858 62.300 0.124 0.000 0.900 17 V CB 2.034 33.916 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.661 125.672 119.914 0.162 0.000 2.444 18 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 18 V C -0.181 176.002 176.094 0.149 0.000 1.022 18 V CA -0.688 61.709 62.300 0.162 0.000 0.850 18 V CB 1.841 33.794 31.823 0.217 0.000 0.992 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 V N 3.989 123.984 119.914 0.134 0.000 2.432 19 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 19 V C 0.850 176.980 176.094 0.060 0.000 1.043 19 V CA -0.417 61.939 62.300 0.093 0.000 0.925 19 V CB 1.567 33.452 31.823 0.104 0.000 0.985 19 V HN 1.001 nan 8.190 nan 0.000 0.466 20 A N 6.622 129.465 122.820 0.039 0.000 2.444 20 A HA 0.439 4.759 4.320 -0.000 0.000 0.287 20 A C 0.154 177.751 177.584 0.022 0.000 1.195 20 A CA -0.215 51.840 52.037 0.030 0.000 0.858 20 A CB -0.448 18.562 19.000 0.016 0.000 1.117 20 A HN 0.860 nan 8.150 nan 0.000 0.521 21 L N 3.403 124.667 121.223 0.069 0.000 2.395 21 L HA 0.139 4.479 4.340 -0.000 0.000 0.268 21 L C -0.498 176.517 176.870 0.242 0.000 1.223 21 L CA -0.221 54.724 54.840 0.176 0.000 1.093 21 L CB -0.182 41.965 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.452 121.953 120.400 0.169 0.000 3.133 22 D HA 0.178 4.818 4.640 -0.000 0.000 0.288 22 D C -0.351 176.000 176.300 0.086 0.000 1.346 22 D CA -0.093 53.969 54.000 0.103 0.000 0.934 22 D CB 0.012 40.816 40.800 0.007 0.000 1.042 22 D HN 0.118 nan 8.370 nan 0.000 0.506 23 Y N -0.463 119.845 120.300 0.013 0.000 2.320 23 Y HA 0.208 4.758 4.550 -0.000 0.000 0.324 23 Y C 1.487 177.453 175.900 0.110 0.000 1.190 23 Y CA -0.582 57.540 58.100 0.036 0.000 1.215 23 Y CB 0.818 39.271 38.460 -0.012 0.000 1.221 23 Y HN 0.141 nan 8.280 nan 0.000 0.486 24 H N 0.575 119.740 119.070 0.158 0.000 2.517 24 H HA 0.198 4.754 4.556 -0.000 0.000 0.282 24 H C -0.681 174.760 175.328 0.188 0.000 1.023 24 H CA -0.082 56.046 56.048 0.132 0.000 1.169 24 H CB 0.030 29.826 29.762 0.057 0.000 1.454 24 H HN 0.605 nan 8.280 nan 0.000 0.556 25 N N -0.576 118.263 118.700 0.233 0.000 2.369 25 N HA 0.152 4.892 4.740 -0.000 0.000 0.287 25 N C 0.502 175.910 175.510 -0.170 0.000 1.067 25 N CA -0.619 52.491 53.050 0.099 0.000 0.888 25 N CB 1.206 39.758 38.487 0.109 0.000 1.616 25 N HN -0.024 nan 8.380 nan 0.000 0.482 26 R N 1.804 121.993 120.500 -0.519 0.000 2.073 26 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 26 R C 0.299 176.386 176.300 -0.354 0.000 1.134 26 R CA 1.806 57.423 56.100 -0.805 0.000 0.952 26 R CB -0.033 29.645 30.300 -1.037 0.000 0.850 26 R HN 0.688 nan 8.270 nan 0.000 0.433 27 D N 0.407 120.684 120.400 -0.204 0.000 2.084 27 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 27 D C 1.527 177.781 176.300 -0.078 0.000 0.990 27 D CA 1.111 55.050 54.000 -0.103 0.000 0.826 27 D CB -0.522 40.246 40.800 -0.053 0.000 0.971 27 D HN 0.223 nan 8.370 nan 0.000 0.453 28 D N 0.597 120.981 120.400 -0.027 0.000 2.157 28 D HA -0.203 4.436 4.640 -0.000 0.000 0.191 28 D C 1.926 178.160 176.300 -0.111 0.000 1.004 28 D CA 1.701 55.745 54.000 0.074 0.000 0.854 28 D CB -0.066 40.878 40.800 0.240 0.000 0.936 28 D HN 0.150 nan 8.370 nan 0.000 0.446 29 A N 0.438 122.985 122.820 -0.454 0.000 1.854 29 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 29 A C 2.589 179.957 177.584 -0.361 0.000 1.192 29 A CA 0.752 52.187 52.037 -1.003 0.000 0.611 29 A CB -0.860 17.643 19.000 -0.829 0.000 0.832 29 A HN 0.305 nan 8.150 nan 0.000 0.442 30 L N -0.561 120.566 121.223 -0.160 0.000 2.187 30 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 30 L C 3.005 179.852 176.870 -0.039 0.000 1.100 30 L CA 0.770 55.575 54.840 -0.060 0.000 0.765 30 L CB -0.550 41.491 42.059 -0.030 0.000 0.904 30 L HN 0.512 nan 8.230 nan 0.000 0.437 31 A N 0.459 123.261 122.820 -0.029 0.000 1.834 31 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 31 A C 2.131 179.743 177.584 0.047 0.000 1.203 31 A CA 1.850 53.898 52.037 0.019 0.000 0.621 31 A CB -1.106 17.927 19.000 0.055 0.000 0.841 31 A HN 0.400 nan 8.150 nan 0.000 0.446 32 F N 1.070 120.981 119.950 -0.064 0.000 2.085 32 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 32 F C 2.179 177.950 175.800 -0.048 0.000 1.096 32 F CA 2.460 60.446 58.000 -0.024 0.000 1.227 32 F CB -0.482 38.523 39.000 0.009 0.000 0.983 32 F HN 0.047 nan 8.300 nan 0.000 0.482 33 V N 0.818 120.789 119.914 0.095 0.000 2.282 33 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 33 V C 2.129 178.178 176.094 -0.076 0.000 1.057 33 V CA 2.318 64.580 62.300 -0.063 0.000 1.032 33 V CB -0.915 30.828 31.823 -0.133 0.000 0.645 33 V HN 0.368 nan 8.190 nan 0.000 0.447 34 D N 0.018 120.391 120.400 -0.045 0.000 2.182 34 D HA -0.162 4.477 4.640 -0.000 0.000 0.201 34 D C 2.195 178.462 176.300 -0.054 0.000 0.986 34 D CA 1.179 55.169 54.000 -0.017 0.000 0.847 34 D CB -0.235 40.556 40.800 -0.016 0.000 0.942 34 D HN 0.488 nan 8.370 nan 0.000 0.467 35 K N 0.322 120.644 120.400 -0.130 0.000 2.147 35 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 35 K C 1.614 178.109 176.600 -0.176 0.000 1.049 35 K CA 0.538 56.730 56.287 -0.159 0.000 0.936 35 K CB 0.104 32.476 32.500 -0.213 0.000 0.722 35 K HN 0.348 nan 8.250 nan 0.000 0.446 36 I N -2.670 117.770 120.570 -0.216 0.000 3.660 36 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 36 I C -0.509 175.644 176.117 0.060 0.000 1.266 36 I CA -0.941 60.295 61.300 -0.108 0.000 0.987 36 I CB 1.240 39.139 38.000 -0.170 0.000 1.417 36 I HN -0.187 nan 8.210 nan 0.000 0.590 37 D N 0.226 120.661 120.400 0.058 0.000 2.837 37 D HA 0.309 4.949 4.640 -0.000 0.000 0.220 37 D C -2.452 173.666 176.300 -0.303 0.000 1.236 37 D CA -1.535 52.388 54.000 -0.129 0.000 0.838 37 D CB 2.713 43.435 40.800 -0.131 0.000 1.647 37 D HN 0.182 nan 8.370 nan 0.000 0.486 38 P HA -0.281 nan 4.420 nan 0.000 0.222 38 P C 1.395 178.536 177.300 -0.265 0.000 1.147 38 P CA 1.756 64.407 63.100 -0.748 0.000 0.958 38 P CB -0.017 31.251 31.700 -0.720 0.000 0.788 39 R N -0.048 120.322 120.500 -0.217 0.000 2.174 39 R HA -0.239 4.101 4.340 -0.000 0.000 0.253 39 R C 1.353 177.613 176.300 -0.066 0.000 1.165 39 R CA 2.321 58.348 56.100 -0.121 0.000 0.984 39 R CB -1.038 29.199 30.300 -0.106 0.000 0.873 39 R HN 0.265 nan 8.270 nan 0.000 0.456 40 D N -0.262 120.112 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 40 D C 1.209 177.540 176.300 0.052 0.000 0.970 40 D CA 1.321 55.328 54.000 0.011 0.000 0.837 40 D CB 0.080 40.898 40.800 0.030 0.000 0.981 40 D HN 0.469 nan 8.370 nan 0.000 0.475 41 C N -1.522 117.832 119.300 0.091 0.000 3.211 41 C HA 0.609 5.069 4.460 -0.000 0.000 0.350 41 C C -1.102 173.979 174.990 0.151 0.000 1.413 41 C CA -1.345 57.742 59.018 0.115 0.000 1.203 41 C CB 1.842 29.679 27.740 0.161 0.000 1.506 41 C HN -0.021 nan 8.230 nan 0.000 0.448 42 R N 0.350 120.904 120.500 0.090 0.000 2.732 42 R HA 0.833 5.173 4.340 -0.000 0.000 0.278 42 R C -1.126 175.233 176.300 0.098 0.000 0.976 42 R CA -0.611 55.510 56.100 0.035 0.000 0.963 42 R CB 1.453 31.608 30.300 -0.241 0.000 1.150 42 R HN 0.671 nan 8.270 nan 0.000 0.478 43 L N 1.540 122.810 121.223 0.077 0.000 2.334 43 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 43 L C -0.006 176.941 176.870 0.128 0.000 1.036 43 L CA -0.614 54.252 54.840 0.044 0.000 0.807 43 L CB 1.377 43.362 42.059 -0.123 0.000 1.231 43 L HN 0.419 nan 8.230 nan 0.000 0.438 44 K N 2.627 123.100 120.400 0.121 0.000 2.507 44 K HA 0.482 4.802 4.320 -0.000 0.000 0.253 44 K C -1.484 175.128 176.600 0.020 0.000 0.969 44 K CA -0.501 55.851 56.287 0.108 0.000 0.908 44 K CB 1.579 34.168 32.500 0.149 0.000 1.127 44 K HN 0.376 nan 8.250 nan 0.000 0.437 45 V N 3.254 123.181 119.914 0.022 0.000 2.546 45 V HA 0.548 4.668 4.120 -0.000 0.000 0.284 45 V C 0.828 176.896 176.094 -0.044 0.000 1.050 45 V CA -0.130 62.230 62.300 0.098 0.000 0.981 45 V CB 1.290 33.266 31.823 0.254 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.691 111.495 108.800 0.007 0.000 3.222 46 G HA2 0.425 4.385 3.960 -0.000 0.000 0.263 46 G HA3 0.425 4.385 3.960 -0.000 0.000 0.263 46 G C 0.282 175.189 174.900 0.013 0.000 1.312 46 G CA -0.580 44.469 45.100 -0.086 0.000 0.934 46 G HN 0.541 nan 8.290 nan 0.000 0.577 47 K N -0.092 120.293 120.400 -0.025 0.000 2.015 47 K HA -0.129 4.191 4.320 -0.000 0.000 0.216 47 K C 1.475 178.113 176.600 0.065 0.000 1.052 47 K CA 1.693 57.998 56.287 0.030 0.000 0.937 47 K CB -0.205 32.303 32.500 0.014 0.000 0.719 47 K HN 0.618 nan 8.250 nan 0.000 0.446 51 T N 2.447 117.031 114.554 0.050 0.000 2.977 51 T HA -0.039 4.311 4.350 -0.000 0.000 0.271 51 T C 1.722 176.245 174.700 -0.296 0.000 1.105 51 T CA 1.740 63.800 62.100 -0.067 0.000 1.116 51 T CB -0.153 68.690 68.868 -0.043 0.000 0.878 51 T HN 0.233 nan 8.240 nan 0.000 0.509 52 L N -1.429 119.476 121.223 -0.530 0.000 2.316 52 L HA 0.302 4.642 4.340 -0.000 0.000 0.207 52 L C 1.117 177.179 176.870 -1.346 0.000 1.070 52 L CA 0.785 54.984 54.840 -1.068 0.000 0.820 52 L CB 0.147 41.251 42.059 -1.592 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.573 119.211 119.950 -0.278 0.000 2.729 53 F HA 0.457 4.984 4.527 -0.000 0.000 0.315 53 F C 1.414 177.033 175.800 -0.301 0.000 1.102 53 F CA -0.063 57.782 58.000 -0.258 0.000 1.204 53 F CB 0.023 38.838 39.000 -0.308 0.000 1.052 53 F HN 0.046 nan 8.300 nan 0.000 0.551 54 G N 2.647 111.140 108.800 -0.513 0.000 2.682 54 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 54 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 54 G C -1.556 172.815 174.900 -0.881 0.000 1.333 54 G CA -0.118 44.439 45.100 -0.904 0.000 0.904 54 G HN 0.155 nan 8.290 nan 0.000 0.569 55 P HA -0.068 nan 4.420 nan 0.000 0.230 55 P C 1.419 178.750 177.300 0.053 0.000 1.158 55 P CA 1.602 64.715 63.100 0.021 0.000 0.769 55 P CB 0.132 31.960 31.700 0.213 0.000 0.807 56 Q N 0.127 119.933 119.800 0.010 0.000 2.061 56 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 56 Q C 1.893 177.959 176.000 0.110 0.000 0.984 56 Q CA 1.612 57.451 55.803 0.061 0.000 0.846 56 Q CB -1.504 27.268 28.738 0.057 0.000 0.902 56 Q HN 0.166 nan 8.270 nan 0.000 0.421 57 F N -0.529 119.413 119.950 -0.014 0.000 2.269 57 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 57 F C 1.719 177.531 175.800 0.020 0.000 1.082 57 F CA 0.941 58.936 58.000 -0.007 0.000 1.360 57 F CB -0.123 38.893 39.000 0.028 0.000 1.041 57 F HN -0.031 nan 8.300 nan 0.000 0.512 58 V N 0.872 120.819 119.914 0.054 0.000 2.515 58 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 58 V C 2.439 178.505 176.094 -0.047 0.000 1.058 58 V CA 1.831 64.131 62.300 -0.000 0.000 1.064 58 V CB -0.611 31.328 31.823 0.193 0.000 0.675 58 V HN 0.270 nan 8.190 nan 0.000 0.461 59 R N -0.069 120.426 120.500 -0.007 0.000 2.092 59 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 59 R C 2.262 178.533 176.300 -0.049 0.000 1.119 59 R CA 1.414 57.512 56.100 -0.002 0.000 0.970 59 R CB -0.270 30.045 30.300 0.025 0.000 0.864 59 R HN 0.607 nan 8.270 nan 0.000 0.440 60 E N 0.975 121.112 120.200 -0.107 0.000 2.051 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 60 E C 2.098 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.119 57.438 56.400 -0.136 0.000 0.799 60 E CB -0.134 29.467 29.700 -0.165 0.000 0.748 60 E HN 0.279 nan 8.360 nan 0.000 0.449 61 L N 0.630 121.656 121.223 -0.328 0.000 2.131 61 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 61 L C 2.452 179.306 176.870 -0.026 0.000 1.092 61 L CA 1.148 55.825 54.840 -0.271 0.000 0.759 61 L CB -0.381 41.422 42.059 -0.426 0.000 0.903 61 L HN 0.160 nan 8.230 nan 0.000 0.435 62 Q N -0.699 119.089 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.148 4.340 -0.000 0.000 0.199 62 Q C 2.206 178.232 176.000 0.044 0.000 0.957 62 Q CA 0.729 56.560 55.803 0.046 0.000 0.857 62 Q CB 0.075 28.837 28.738 0.042 0.000 0.929 62 Q HN 0.308 nan 8.270 nan 0.000 0.453 63 Q N 0.872 120.682 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 63 Q C 1.204 177.221 176.000 0.029 0.000 0.976 63 Q CA 1.389 57.201 55.803 0.015 0.000 0.858 63 Q CB 0.179 28.917 28.738 0.000 0.000 0.907 63 Q HN 0.179 nan 8.270 nan 0.000 0.433 64 R N -1.642 118.898 120.500 0.068 0.000 2.313 64 R HA 0.164 4.504 4.340 -0.000 0.000 0.199 64 R C 0.970 177.311 176.300 0.069 0.000 0.958 64 R CA 0.597 56.764 56.100 0.112 0.000 1.047 64 R CB 0.275 30.719 30.300 0.239 0.000 0.955 64 R HN 0.400 nan 8.270 nan 0.000 0.481 65 G N 0.478 109.308 108.800 0.050 0.000 2.217 65 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 65 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 65 G C 0.165 175.021 174.900 -0.072 0.000 0.990 65 G CA -0.323 44.744 45.100 -0.055 0.000 0.627 65 G HN 0.187 nan 8.290 nan 0.000 0.522 66 F N 1.731 121.641 119.950 -0.067 0.000 2.440 66 F HA 0.508 5.035 4.527 -0.000 0.000 0.323 66 F C 0.725 176.472 175.800 -0.088 0.000 1.192 66 F CA -0.309 57.641 58.000 -0.084 0.000 1.252 66 F CB 0.396 39.354 39.000 -0.071 0.000 1.214 66 F HN -0.116 nan 8.300 nan 0.000 0.578 67 D N 1.752 122.188 120.400 0.059 0.000 2.280 67 D HA 0.312 4.952 4.640 -0.000 0.000 0.243 67 D C -0.191 176.146 176.300 0.062 0.000 1.129 67 D CA -0.076 53.882 54.000 -0.069 0.000 0.848 67 D CB 0.807 41.240 40.800 -0.611 0.000 1.107 67 D HN 0.046 nan 8.370 nan 0.000 0.471 68 I N 2.101 122.796 120.570 0.207 0.000 2.498 68 I HA 0.318 4.488 4.170 -0.000 0.000 0.301 68 I C -0.152 176.229 176.117 0.439 0.000 0.984 68 I CA -0.917 60.529 61.300 0.243 0.000 1.204 68 I CB 0.804 38.898 38.000 0.157 0.000 1.362 68 I HN 0.213 nan 8.210 nan 0.000 0.471 69 F N 7.286 127.357 119.950 0.202 0.000 2.366 69 F HA 0.426 4.953 4.527 -0.000 0.000 0.366 69 F C -0.877 174.935 175.800 0.019 0.000 1.096 69 F CA -1.787 56.304 58.000 0.151 0.000 1.060 69 F CB 0.912 40.021 39.000 0.181 0.000 1.282 69 F HN 0.252 nan 8.300 nan 0.000 0.450 70 L N 6.244 127.505 121.223 0.063 0.000 2.407 70 L HA 0.240 4.580 4.340 -0.000 0.000 0.282 70 L C -0.499 176.029 176.870 -0.569 0.000 1.110 70 L CA 0.352 55.049 54.840 -0.238 0.000 0.863 70 L CB -0.051 41.897 42.059 -0.186 0.000 1.207 70 L HN 0.648 nan 8.230 nan 0.000 0.454 71 D N 4.642 124.578 120.400 -0.772 0.000 2.493 71 D HA 0.226 4.866 4.640 -0.000 0.000 0.235 71 D C 0.352 176.327 176.300 -0.542 0.000 1.117 71 D CA -0.038 53.440 54.000 -0.871 0.000 0.930 71 D CB 0.226 40.401 40.800 -1.041 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.146 123.006 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.583 4.340 -0.000 0.000 0.242 72 L C 0.630 177.259 176.870 -0.402 0.000 1.136 72 L CA -0.441 54.092 54.840 -0.512 0.000 0.933 72 L CB -0.049 41.607 42.059 -0.672 0.000 1.241 72 L HN 0.289 nan 8.230 nan 0.000 0.522 73 K N 1.458 121.595 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.116 4.320 -0.000 0.000 0.274 73 K C -0.348 176.288 176.600 0.060 0.000 0.890 73 K CA 0.369 56.509 56.287 -0.246 0.000 0.701 73 K CB -1.759 30.615 32.500 -0.210 0.000 1.523 73 K HN 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.901 120.878 119.950 0.045 0.000 2.635 74 F HA -0.105 4.422 4.527 0.000 0.000 0.379 74 F C 1.499 177.429 175.800 0.217 0.000 1.094 74 F CA 0.286 58.343 58.000 0.095 0.000 1.300 74 F CB 0.218 39.242 39.000 0.040 0.000 1.035 74 F HN 0.351 nan 8.300 nan 0.000 0.581 75 H N 2.668 121.906 119.070 0.280 0.000 2.734 75 H HA 0.167 4.723 4.556 -0.000 0.000 0.247 75 H C -1.274 174.109 175.328 0.091 0.000 1.415 75 H CA -0.661 55.489 56.048 0.169 0.000 1.514 75 H CB 0.136 29.963 29.762 0.108 0.000 1.841 75 H HN 0.682 nan 8.280 nan 0.000 0.609 76 D N 1.640 122.134 120.400 0.157 0.000 2.846 76 D HA 0.235 4.875 4.640 -0.000 0.000 0.273 76 D C 0.341 176.663 176.300 0.037 0.000 1.145 76 D CA -0.485 53.535 54.000 0.033 0.000 1.091 76 D CB 2.050 42.858 40.800 0.014 0.000 1.364 76 D HN 0.506 nan 8.370 nan 0.000 0.613 77 I N -1.148 119.428 120.570 0.011 0.000 2.638 77 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 77 I C -1.756 174.381 176.117 0.033 0.000 1.088 77 I CA -1.440 59.871 61.300 0.018 0.000 1.397 77 I CB 0.653 38.657 38.000 0.006 0.000 1.414 77 I HN 0.094 nan 8.210 nan 0.000 0.566 78 P HA -0.241 nan 4.420 nan 0.000 0.217 78 P C 1.265 178.591 177.300 0.045 0.000 1.158 78 P CA 1.776 64.900 63.100 0.040 0.000 0.887 78 P CB -0.121 31.599 31.700 0.033 0.000 0.792 79 N N -1.370 117.364 118.700 0.057 0.000 2.043 79 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 79 N C 1.545 177.155 175.510 0.165 0.000 1.037 79 N CA 2.121 55.240 53.050 0.116 0.000 0.851 79 N CB -0.415 38.131 38.487 0.099 0.000 1.027 79 N HN 0.085 nan 8.380 nan 0.000 0.422 80 T N 1.244 115.839 114.554 0.068 0.000 2.684 80 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 80 T C 1.984 176.659 174.700 -0.042 0.000 1.036 80 T CA 1.473 63.580 62.100 0.012 0.000 1.148 80 T CB -0.568 68.276 68.868 -0.041 0.000 0.863 80 T HN 0.442 nan 8.240 nan 0.000 0.436 81 A N 1.841 124.640 122.820 -0.035 0.000 1.869 81 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 81 A C 2.702 180.244 177.584 -0.070 0.000 1.203 81 A CA 2.503 54.507 52.037 -0.055 0.000 0.638 81 A CB -1.442 17.584 19.000 0.043 0.000 0.831 81 A HN 0.554 nan 8.150 nan 0.000 0.450 82 A N -1.606 121.197 122.820 -0.030 0.000 1.908 82 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 82 A C 2.080 179.587 177.584 -0.129 0.000 1.181 82 A CA 1.802 53.796 52.037 -0.071 0.000 0.627 82 A CB -1.029 17.912 19.000 -0.099 0.000 0.818 82 A HN 0.730 nan 8.150 nan 0.000 0.445 83 H N -0.668 118.364 119.070 -0.063 0.000 2.353 83 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 83 H C 2.619 177.877 175.328 -0.116 0.000 1.090 83 H CA 1.450 57.463 56.048 -0.059 0.000 1.327 83 H CB -0.368 29.357 29.762 -0.061 0.000 1.383 83 H HN 0.546 nan 8.280 nan 0.000 0.508 84 A N 0.751 123.472 122.820 -0.166 0.000 1.858 84 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 84 A C 2.851 180.307 177.584 -0.214 0.000 1.190 84 A CA 1.701 53.455 52.037 -0.472 0.000 0.617 84 A CB -1.025 17.151 19.000 -1.373 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.077 119.787 119.914 -0.084 0.000 2.282 85 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 85 V C 3.053 179.140 176.094 -0.013 0.000 1.057 85 V CA 2.252 64.619 62.300 0.111 0.000 1.032 85 V CB -1.192 30.677 31.823 0.077 0.000 0.645 85 V HN 0.648 nan 8.190 nan 0.000 0.447 86 A N -0.457 122.344 122.820 -0.032 0.000 1.969 86 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 86 A C 2.387 179.952 177.584 -0.031 0.000 1.169 86 A CA 1.845 53.855 52.037 -0.045 0.000 0.635 86 A CB -0.662 18.443 19.000 0.176 0.000 0.810 86 A HN 0.602 nan 8.150 nan 0.000 0.445 87 A N -0.193 122.647 122.820 0.033 0.000 1.972 87 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 87 A C 2.419 180.032 177.584 0.050 0.000 1.169 87 A CA 1.913 53.992 52.037 0.069 0.000 0.635 87 A CB -0.767 18.280 19.000 0.077 0.000 0.810 87 A HN 0.948 nan 8.150 nan 0.000 0.446 88 A N -0.156 122.683 122.820 0.031 0.000 1.872 88 A HA 0.267 4.587 4.320 -0.000 0.000 0.214 88 A C 2.476 180.000 177.584 -0.100 0.000 1.187 88 A CA 1.675 53.722 52.037 0.017 0.000 0.614 88 A CB -1.012 18.021 19.000 0.056 0.000 0.826 88 A HN 1.055 nan 8.150 nan 0.000 0.442 89 A N -0.138 122.504 122.820 -0.298 0.000 2.024 89 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 89 A C 1.734 179.090 177.584 -0.381 0.000 1.164 89 A CA 1.875 53.549 52.037 -0.606 0.000 0.643 89 A CB -0.501 17.547 19.000 -1.585 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.404 119.909 120.400 -0.145 0.000 2.149 90 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 90 D C 1.870 178.214 176.300 0.074 0.000 0.972 90 D CA 0.652 54.702 54.000 0.084 0.000 0.835 90 D CB -0.193 40.697 40.800 0.149 0.000 0.966 90 D HN 0.435 nan 8.370 nan 0.000 0.476 91 L N -0.024 121.235 121.223 0.060 0.000 2.191 91 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 91 L C 1.566 178.481 176.870 0.075 0.000 1.103 91 L CA 1.270 56.163 54.840 0.088 0.000 0.769 91 L CB -0.121 42.010 42.059 0.119 0.000 0.908 91 L HN 0.246 nan 8.230 nan 0.000 0.438 92 G N -0.661 108.166 108.800 0.044 0.000 2.175 92 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 92 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 92 G C 0.417 175.360 174.900 0.072 0.000 0.982 92 G CA 0.205 45.338 45.100 0.054 0.000 0.641 92 G HN 0.374 nan 8.290 nan 0.000 0.527 93 V N -1.766 118.191 119.914 0.072 0.000 3.083 93 V HA 0.436 4.556 4.120 -0.000 0.000 0.303 93 V C 1.096 177.267 176.094 0.129 0.000 1.151 93 V CA 0.149 62.520 62.300 0.118 0.000 1.275 93 V CB 0.535 32.416 31.823 0.097 0.000 0.950 93 V HN 0.960 nan 8.190 nan 0.000 0.506 97 N N 1.887 120.523 118.700 -0.107 0.000 2.487 97 N HA 0.831 5.571 4.740 -0.000 0.000 0.292 97 N C -1.265 174.097 175.510 -0.247 0.000 1.108 97 N CA -0.066 52.888 53.050 -0.161 0.000 0.956 97 N CB 1.948 40.270 38.487 -0.274 0.000 1.176 97 N HN 0.576 nan 8.380 nan 0.000 0.484 98 V N 1.746 121.572 119.914 -0.147 0.000 3.077 98 V HA 0.154 4.274 4.120 -0.000 0.000 0.299 98 V C -1.092 174.941 176.094 -0.102 0.000 1.276 98 V CA -0.751 61.526 62.300 -0.039 0.000 0.993 98 V CB 2.138 33.988 31.823 0.046 0.000 1.076 98 V HN 0.668 nan 8.190 nan 0.000 0.434 99 H N 3.049 122.079 119.070 -0.066 0.000 2.668 99 H HA 0.405 4.961 4.556 -0.000 0.000 0.303 99 H C 0.935 176.152 175.328 -0.186 0.000 1.074 99 H CA 0.570 56.501 56.048 -0.195 0.000 1.406 99 H CB 2.063 31.540 29.762 -0.475 0.000 1.442 99 H HN 0.852 nan 8.280 nan 0.000 0.482 100 A N 3.224 126.022 122.820 -0.038 0.000 1.972 100 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 100 A C 2.128 179.685 177.584 -0.044 0.000 1.169 100 A CA 1.538 53.547 52.037 -0.048 0.000 0.635 100 A CB -0.306 18.644 19.000 -0.084 0.000 0.810 100 A HN 0.672 nan 8.150 nan 0.000 0.446 101 S N -0.053 115.607 115.700 -0.068 0.000 2.571 101 S HA -0.013 4.457 4.470 -0.000 0.000 0.245 101 S C 1.581 176.210 174.600 0.048 0.000 0.976 101 S CA 0.718 58.901 58.200 -0.028 0.000 0.954 101 S CB -0.484 62.685 63.200 -0.052 0.000 0.756 101 S HN 0.736 nan 8.310 nan 0.000 0.535 102 G N 0.869 109.677 108.800 0.015 0.000 2.985 102 G HA2 0.469 4.429 3.960 -0.000 0.000 0.209 102 G HA3 0.469 4.429 3.960 -0.000 0.000 0.209 102 G C 0.654 175.639 174.900 0.141 0.000 1.165 102 G CA 0.012 45.244 45.100 0.219 0.000 0.776 102 G HN 0.927 nan 8.290 nan 0.000 0.541 103 G N -1.698 107.152 108.800 0.083 0.000 2.690 103 G HA2 0.284 4.244 3.960 -0.000 0.000 0.686 103 G HA3 0.284 4.244 3.960 -0.000 0.000 0.686 103 G C 0.856 175.778 174.900 0.038 0.000 1.277 103 G CA -0.091 45.045 45.100 0.060 0.000 0.799 103 G HN 1.014 nan 8.290 nan 0.000 0.613 104 A N 1.341 124.175 122.820 0.024 0.000 1.858 104 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 104 A C 1.911 179.504 177.584 0.014 0.000 1.190 104 A CA 2.107 54.149 52.037 0.010 0.000 0.617 104 A CB -0.389 18.613 19.000 0.003 0.000 0.827 104 A HN 0.963 nan 8.150 nan 0.000 0.443 109 A N 1.821 124.646 122.820 0.009 0.000 1.883 109 A HA 0.279 4.599 4.320 -0.000 0.000 0.217 109 A C 2.492 180.077 177.584 0.003 0.000 1.186 109 A CA 2.504 54.544 52.037 0.005 0.000 0.624 109 A CB -1.172 17.836 19.000 0.012 0.000 0.822 109 A HN 0.716 nan 8.150 nan 0.000 0.444 110 A N -0.240 122.590 122.820 0.016 0.000 1.858 110 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 110 A C 2.235 179.827 177.584 0.015 0.000 1.190 110 A CA 2.008 54.057 52.037 0.021 0.000 0.617 110 A CB -0.607 18.421 19.000 0.046 0.000 0.827 110 A HN 0.598 nan 8.150 nan 0.000 0.443 111 R N -0.064 120.441 120.500 0.009 0.000 2.115 111 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 111 R C 2.072 178.381 176.300 0.015 0.000 1.133 111 R CA 2.261 58.364 56.100 0.005 0.000 0.935 111 R CB -0.463 29.834 30.300 -0.004 0.000 0.853 111 R HN 0.672 nan 8.270 nan 0.000 0.433 112 E N -0.224 119.982 120.200 0.010 0.000 2.070 112 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 112 E C 1.930 178.547 176.600 0.029 0.000 1.004 112 E CA 1.378 57.786 56.400 0.012 0.000 0.805 112 E CB -0.236 29.464 29.700 -0.000 0.000 0.744 112 E HN 0.562 nan 8.360 nan 0.000 0.451 113 A N 0.557 123.390 122.820 0.023 0.000 2.139 113 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 113 A C 1.994 179.686 177.584 0.180 0.000 1.159 113 A CA 1.117 53.184 52.037 0.050 0.000 0.662 113 A CB -0.409 18.591 19.000 0.001 0.000 0.796 113 A HN 0.179 nan 8.150 nan 0.000 0.463 114 L N -1.432 119.881 121.223 0.149 0.000 2.463 114 L HA -0.014 4.326 4.340 -0.000 0.000 0.219 114 L C 2.222 179.254 176.870 0.269 0.000 1.088 114 L CA 0.128 55.112 54.840 0.240 0.000 0.849 114 L CB -0.154 41.947 42.059 0.069 0.000 1.012 114 L HN 0.181 nan 8.230 nan 0.000 0.468 115 V N 0.982 120.974 119.914 0.129 0.000 2.370 115 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 115 V C -0.201 175.925 176.094 0.053 0.000 1.068 115 V CA 2.064 64.408 62.300 0.074 0.000 1.061 115 V CB -1.607 30.233 31.823 0.028 0.000 0.656 115 V HN 0.367 nan 8.190 nan 0.000 0.455 116 P HA -0.103 nan 4.420 nan 0.000 0.223 116 P C 1.130 178.240 177.300 -0.317 0.000 1.144 116 P CA 1.406 64.380 63.100 -0.211 0.000 0.783 116 P CB -0.106 31.366 31.700 -0.381 0.000 0.771 117 F N -2.263 117.684 119.950 -0.005 0.000 2.731 117 F HA 0.322 4.849 4.527 0.000 0.000 0.298 117 F C 2.072 177.873 175.800 0.002 0.000 1.106 117 F CA 0.520 58.521 58.000 0.002 0.000 1.329 117 F CB -0.905 38.097 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.368 110.263 108.800 0.158 0.000 2.692 118 G HA2 -0.546 3.414 3.960 -0.000 0.000 0.339 118 G HA3 -0.546 3.414 3.960 -0.000 0.000 0.339 118 G C 1.324 176.272 174.900 0.081 0.000 1.226 118 G CA 1.306 46.459 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.751 121.190 120.400 0.066 0.000 2.288 119 K HA 0.062 4.382 4.320 -0.000 0.000 0.201 119 K C 1.743 178.381 176.600 0.063 0.000 1.048 119 K CA 1.810 58.129 56.287 0.054 0.000 0.956 119 K CB -0.132 32.395 32.500 0.046 0.000 0.746 119 K HN 0.403 nan 8.250 nan 0.000 0.461 120 D N 0.349 120.804 120.400 0.093 0.000 2.340 120 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 120 D C -0.376 175.964 176.300 0.068 0.000 1.039 120 D CA 0.192 54.250 54.000 0.096 0.000 0.866 120 D CB 0.223 41.103 40.800 0.134 0.000 0.913 120 D HN 0.239 nan 8.370 nan 0.000 0.523 121 A N 2.516 125.371 122.820 0.058 0.000 2.440 121 A HA 0.337 4.657 4.320 -0.000 0.000 0.251 121 A C -1.859 175.671 177.584 -0.091 0.000 1.089 121 A CA -0.856 51.166 52.037 -0.025 0.000 0.779 121 A CB 0.193 19.203 19.000 0.017 0.000 1.022 121 A HN -0.013 nan 8.150 nan 0.000 0.492 122 P HA 0.268 nan 4.420 nan 0.000 0.275 122 P C -0.670 176.479 177.300 -0.251 0.000 1.266 122 P CA -0.388 62.591 63.100 -0.201 0.000 0.793 122 P CB 0.512 32.104 31.700 -0.179 0.000 1.074 123 L N 0.415 121.393 121.223 -0.408 0.000 2.331 123 L HA 0.192 4.532 4.340 -0.000 0.000 0.278 123 L C 0.602 177.284 176.870 -0.314 0.000 1.106 123 L CA -0.596 54.003 54.840 -0.402 0.000 0.824 123 L CB 0.212 41.884 42.059 -0.645 0.000 1.142 123 L HN 0.241 nan 8.230 nan 0.000 0.443 124 L N 5.464 126.563 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 124 L C -0.704 176.080 176.870 -0.143 0.000 1.033 124 L CA 0.142 54.895 54.840 -0.144 0.000 0.814 124 L CB 0.820 42.831 42.059 -0.080 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.423 125 I N 4.285 124.759 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.935 4.170 -0.000 0.000 0.299 125 I C -0.264 175.780 176.117 -0.122 0.000 1.059 125 I CA -0.434 60.766 61.300 -0.167 0.000 1.055 125 I CB 2.116 39.958 38.000 -0.264 0.000 1.243 125 I HN 0.642 nan 8.210 nan 0.000 0.425 126 A N 4.519 127.270 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.114 4.320 -0.000 0.000 0.327 126 A C -0.742 176.758 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.071 20.030 19.000 -0.069 0.000 1.208 126 A HN 0.445 nan 8.150 nan 0.000 0.477 127 V N 3.080 122.874 119.914 -0.200 0.000 2.508 127 V HA 0.236 4.356 4.120 -0.000 0.000 0.281 127 V C 1.540 177.560 176.094 -0.123 0.000 1.041 127 V CA 0.687 62.861 62.300 -0.210 0.000 1.016 127 V CB 0.608 32.165 31.823 -0.442 0.000 0.984 127 V HN 1.215 nan 8.190 nan 0.000 0.478 128 T N 3.611 118.127 114.554 -0.063 0.000 3.259 128 T HA 0.174 4.523 4.350 -0.000 0.000 0.190 128 T C 0.458 175.150 174.700 -0.014 0.000 0.797 128 T CA 0.178 62.246 62.100 -0.054 0.000 2.302 128 T CB 0.064 68.935 68.868 0.006 0.000 1.952 128 T HN 0.292 nan 8.240 nan 0.000 0.414 129 V N 2.740 122.673 119.914 0.032 0.000 2.427 129 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 129 V C 0.210 176.357 176.094 0.089 0.000 1.034 129 V CA -1.010 61.349 62.300 0.099 0.000 0.893 129 V CB 1.185 33.097 31.823 0.150 0.000 0.982 129 V HN 0.509 nan 8.190 nan 0.000 0.452 130 L N 3.980 125.267 121.223 0.107 0.000 2.453 130 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 130 L C 2.040 178.947 176.870 0.061 0.000 1.182 130 L CA 0.216 55.104 54.840 0.080 0.000 0.858 130 L CB 1.121 43.238 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.666 112.913 114.554 0.042 0.000 2.897 131 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 131 T C 1.080 175.798 174.700 0.032 0.000 1.084 131 T CA 0.842 62.962 62.100 0.032 0.000 1.123 131 T CB -0.240 68.642 68.868 0.023 0.000 0.865 131 T HN 0.688 nan 8.240 nan 0.000 0.496 135 A N 0.608 123.445 122.820 0.029 0.000 2.032 135 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 135 A C 1.941 179.532 177.584 0.011 0.000 1.165 135 A CA 2.465 54.515 52.037 0.021 0.000 0.645 135 A CB -0.812 18.199 19.000 0.019 0.000 0.807 135 A HN 0.552 nan 8.150 nan 0.000 0.453 136 S N 0.071 115.778 115.700 0.012 0.000 2.423 136 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 136 S C 1.149 175.754 174.600 0.008 0.000 1.014 136 S CA 1.505 59.710 58.200 0.008 0.000 0.965 136 S CB -0.465 62.740 63.200 0.008 0.000 0.785 136 S HN 0.619 nan 8.310 nan 0.000 0.495 137 D N 1.694 122.102 120.400 0.014 0.000 2.201 137 D HA 0.190 4.830 4.640 -0.000 0.000 0.209 137 D C 1.773 178.080 176.300 0.012 0.000 0.961 137 D CA 0.534 54.544 54.000 0.016 0.000 0.861 137 D CB -0.295 40.521 40.800 0.027 0.000 0.997 137 D HN 0.287 nan 8.370 nan 0.000 0.486 138 L N 0.526 121.756 121.223 0.011 0.000 2.275 138 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 138 L C 2.233 179.084 176.870 -0.032 0.000 1.119 138 L CA 0.261 55.093 54.840 -0.013 0.000 0.790 138 L CB -0.184 41.861 42.059 -0.024 0.000 0.919 138 L HN 0.027 nan 8.230 nan 0.000 0.443 139 V N 0.158 120.061 119.914 -0.018 0.000 2.427 139 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 139 V C 1.898 177.981 176.094 -0.018 0.000 1.051 139 V CA 1.873 64.161 62.300 -0.020 0.000 1.048 139 V CB -0.254 31.563 31.823 -0.011 0.000 0.666 139 V HN 0.463 nan 8.190 nan 0.000 0.456 140 D N 0.170 120.564 120.400 -0.010 0.000 2.311 140 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 140 D C 0.810 177.103 176.300 -0.011 0.000 0.972 140 D CA 0.835 54.831 54.000 -0.007 0.000 0.887 140 D CB -0.114 40.686 40.800 -0.001 0.000 0.915 140 D HN 0.398 nan 8.370 nan 0.000 0.497 141 L N -0.396 120.816 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.846 4.340 -0.000 0.000 0.267 141 L C 1.417 178.263 176.870 -0.039 0.000 1.033 141 L CA -1.191 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.903 42.945 42.059 -0.028 0.000 1.267 141 L HN -0.158 nan 8.230 nan 0.000 0.457 145 L N 2.978 124.172 121.223 -0.048 0.000 2.132 145 L HA 0.507 4.847 4.340 -0.000 0.000 0.165 145 L C 1.242 178.122 176.870 0.016 0.000 0.732 145 L CA 1.364 56.200 54.840 -0.006 0.000 1.319 145 L CB -0.967 41.089 42.059 -0.006 0.000 1.395 145 L HN 0.799 nan 8.230 nan 0.000 0.421 146 S N -2.929 112.809 115.700 0.063 0.000 2.588 146 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 146 S C -2.447 172.230 174.600 0.129 0.000 1.157 146 S CA -1.046 57.197 58.200 0.072 0.000 0.824 146 S CB 1.688 64.924 63.200 0.060 0.000 1.126 146 S HN 0.177 nan 8.310 nan 0.000 0.464 147 P HA -0.163 nan 4.420 nan 0.000 0.203 147 P C 1.827 179.218 177.300 0.152 0.000 1.087 147 P CA 2.765 65.946 63.100 0.135 0.000 0.952 147 P CB -0.422 31.325 31.700 0.078 0.000 0.758 148 A N -0.437 122.436 122.820 0.089 0.000 1.929 148 A HA -0.349 3.971 4.320 -0.000 0.000 0.221 148 A C 2.056 179.743 177.584 0.173 0.000 1.211 148 A CA 2.732 54.813 52.037 0.075 0.000 0.657 148 A CB -1.801 17.210 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.782 118.718 120.400 0.168 0.000 2.095 149 D HA -0.187 4.453 4.640 -0.000 0.000 0.192 149 D C 1.790 178.254 176.300 0.273 0.000 0.990 149 D CA 1.860 55.979 54.000 0.197 0.000 0.836 149 D CB -0.755 40.138 40.800 0.155 0.000 0.979 149 D HN 0.510 nan 8.370 nan 0.000 0.447 150 Y N 1.877 122.247 120.300 0.117 0.000 2.040 150 Y HA -0.316 4.234 4.550 -0.000 0.000 0.275 150 Y C 2.360 178.354 175.900 0.156 0.000 1.171 150 Y CA 1.683 59.851 58.100 0.114 0.000 1.123 150 Y CB -0.998 37.514 38.460 0.087 0.000 0.963 150 Y HN -0.001 nan 8.280 nan 0.000 0.493 151 A N -0.076 122.831 122.820 0.145 0.000 1.927 151 A HA -0.346 3.974 4.320 -0.000 0.000 0.220 151 A C 2.300 180.026 177.584 0.237 0.000 1.185 151 A CA 2.270 54.386 52.037 0.132 0.000 0.639 151 A CB -1.091 18.082 19.000 0.288 0.000 0.820 151 A HN 0.695 nan 8.150 nan 0.000 0.451 152 E N -0.675 119.775 120.200 0.416 0.000 2.051 152 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 152 E C 2.303 178.954 176.600 0.086 0.000 0.991 152 E CA 1.301 57.868 56.400 0.279 0.000 0.799 152 E CB -0.155 29.817 29.700 0.453 0.000 0.748 152 E HN 0.631 nan 8.360 nan 0.000 0.449 153 R N 0.006 120.559 120.500 0.089 0.000 2.080 153 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 153 R C 2.326 178.595 176.300 -0.051 0.000 1.137 153 R CA 1.567 57.696 56.100 0.049 0.000 0.943 153 R CB -0.285 30.080 30.300 0.109 0.000 0.846 153 R HN 0.144 nan 8.270 nan 0.000 0.431 154 L N 0.881 122.004 121.223 -0.166 0.000 1.989 154 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 154 L C 2.659 179.426 176.870 -0.172 0.000 1.071 154 L CA 2.229 56.951 54.840 -0.197 0.000 0.749 154 L CB -1.057 40.824 42.059 -0.298 0.000 0.890 154 L HN 0.351 nan 8.230 nan 0.000 0.431 155 A N -0.701 121.987 122.820 -0.220 0.000 1.917 155 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 155 A C 2.501 179.792 177.584 -0.488 0.000 1.182 155 A CA 2.181 53.993 52.037 -0.375 0.000 0.633 155 A CB -1.016 17.528 19.000 -0.760 0.000 0.819 155 A HN 0.431 nan 8.150 nan 0.000 0.448 156 A N -0.718 121.949 122.820 -0.254 0.000 1.877 156 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 156 A C 2.120 179.600 177.584 -0.173 0.000 1.186 156 A CA 1.742 53.709 52.037 -0.116 0.000 0.620 156 A CB -0.644 18.416 19.000 0.099 0.000 0.822 156 A HN 0.686 nan 8.150 nan 0.000 0.443 157 L N -0.045 121.106 121.223 -0.121 0.000 2.083 157 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 157 L C 2.426 179.217 176.870 -0.131 0.000 1.083 157 L CA 2.705 57.487 54.840 -0.097 0.000 0.752 157 L CB -1.018 41.005 42.059 -0.059 0.000 0.899 157 L HN 0.393 nan 8.230 nan 0.000 0.433 158 T N -1.188 113.271 114.554 -0.159 0.000 2.821 158 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 158 T C 1.681 176.234 174.700 -0.245 0.000 1.046 158 T CA 1.499 63.526 62.100 -0.123 0.000 1.139 158 T CB -0.109 68.751 68.868 -0.012 0.000 0.871 158 T HN 0.419 nan 8.240 nan 0.000 0.454 159 Q N 1.571 121.054 119.800 -0.529 0.000 1.975 159 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 159 Q C 2.145 177.917 176.000 -0.380 0.000 0.990 159 Q CA 1.736 57.063 55.803 -0.794 0.000 0.845 159 Q CB -0.175 28.030 28.738 -0.888 0.000 0.913 159 Q HN 0.401 nan 8.270 nan 0.000 0.420 160 K N -0.574 119.675 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 160 K C 2.151 178.682 176.600 -0.115 0.000 1.048 160 K CA 1.526 57.726 56.287 -0.145 0.000 0.926 160 K CB -0.446 31.996 32.500 -0.097 0.000 0.714 160 K HN 0.338 nan 8.250 nan 0.000 0.448 161 C N -0.031 119.204 119.300 -0.109 0.000 2.491 161 C HA 0.075 4.535 4.460 -0.000 0.000 0.277 161 C C 1.583 176.532 174.990 -0.068 0.000 1.455 161 C CA 0.563 59.538 59.018 -0.071 0.000 1.758 161 C CB -1.270 26.439 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.184 108.556 108.800 -0.099 0.000 2.141 162 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.231 162 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.231 162 G C 0.036 174.906 174.900 -0.051 0.000 0.984 162 G CA -0.366 44.687 45.100 -0.078 0.000 0.660 162 G HN 0.436 nan 8.290 nan 0.000 0.525 163 L N 0.520 121.718 121.223 -0.041 0.000 2.464 163 L HA 0.228 4.567 4.340 -0.000 0.000 0.264 163 L C 1.336 178.258 176.870 0.086 0.000 1.199 163 L CA 0.223 55.072 54.840 0.014 0.000 0.818 163 L CB 0.284 42.362 42.059 0.032 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.778 121.212 120.400 0.056 0.000 2.149 164 D HA 0.060 4.700 4.640 -0.000 0.000 0.201 164 D C 0.879 177.260 176.300 0.135 0.000 0.972 164 D CA 0.877 54.918 54.000 0.069 0.000 0.835 164 D CB 0.451 41.218 40.800 -0.055 0.000 0.966 164 D HN 0.701 nan 8.370 nan 0.000 0.476 165 G N -1.019 107.773 108.800 -0.014 0.000 2.706 165 G HA2 0.517 4.477 3.960 -0.000 0.000 0.307 165 G HA3 0.517 4.477 3.960 -0.000 0.000 0.307 165 G C -1.677 172.860 174.900 -0.605 0.000 1.307 165 G CA -0.349 44.440 45.100 -0.519 0.000 0.790 165 G HN 0.015 nan 8.290 nan 0.000 0.503 166 V N -1.379 118.078 119.914 -0.761 0.000 3.159 166 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 166 V C -0.922 175.021 176.094 -0.252 0.000 1.190 166 V CA -0.641 61.399 62.300 -0.432 0.000 1.037 166 V CB 2.432 33.967 31.823 -0.480 0.000 1.060 166 V HN 0.650 nan 8.190 nan 0.000 0.437 167 V N 2.517 122.350 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.869 4.120 -0.000 0.000 0.295 167 V C -0.239 175.855 176.094 0.001 0.000 1.025 167 V CA -0.171 62.091 62.300 -0.064 0.000 0.859 167 V CB 1.209 33.002 31.823 -0.049 0.000 0.988 167 V HN 1.210 nan 8.190 nan 0.000 0.431 168 C N 1.872 121.189 119.300 0.028 0.000 3.293 168 C HA 0.801 5.261 4.460 -0.000 0.000 0.362 168 C C 0.075 175.069 174.990 0.007 0.000 1.539 168 C CA -0.926 58.120 59.018 0.047 0.000 1.201 168 C CB 1.274 29.089 27.740 0.125 0.000 1.770 168 C HN 0.729 nan 8.230 nan 0.000 0.440 169 S N -0.021 115.666 115.700 -0.021 0.000 2.592 169 S HA 0.509 4.979 4.470 -0.000 0.000 0.271 169 S C 1.222 175.785 174.600 -0.062 0.000 1.326 169 S CA 0.302 58.483 58.200 -0.031 0.000 1.024 169 S CB 1.024 64.203 63.200 -0.034 0.000 0.921 169 S HN 1.956 nan 8.310 nan 0.000 0.527 170 A N 3.180 125.977 122.820 -0.039 0.000 2.172 170 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 170 A C 1.723 179.263 177.584 -0.074 0.000 1.154 170 A CA 0.881 52.891 52.037 -0.044 0.000 0.701 170 A CB -0.449 18.541 19.000 -0.018 0.000 0.789 170 A HN 0.918 nan 8.150 nan 0.000 0.465 171 Q N -0.793 118.956 119.800 -0.085 0.000 2.387 171 Q HA 0.011 4.351 4.340 -0.000 0.000 0.211 171 Q C 0.156 176.055 176.000 -0.167 0.000 0.952 171 Q CA 0.619 56.366 55.803 -0.095 0.000 0.957 171 Q CB 0.070 28.769 28.738 -0.066 0.000 1.002 171 Q HN 0.760 nan 8.270 nan 0.000 0.502 172 E N -0.964 119.075 120.200 -0.268 0.000 2.665 172 E HA 0.144 4.494 4.350 -0.000 0.000 0.225 172 E C 1.132 177.427 176.600 -0.508 0.000 0.922 172 E CA 0.280 56.354 56.400 -0.543 0.000 1.242 172 E CB 0.447 29.578 29.700 -0.947 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.883 123.567 122.820 -0.227 0.000 2.234 173 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 173 A C 1.853 179.443 177.584 0.010 0.000 1.167 173 A CA 1.232 53.237 52.037 -0.054 0.000 0.698 173 A CB -0.352 18.634 19.000 -0.023 0.000 0.779 173 A HN 0.126 nan 8.150 nan 0.000 0.475 174 V N -1.259 118.634 119.914 -0.034 0.000 2.599 174 V HA 0.009 4.129 4.120 -0.000 0.000 0.237 174 V C 2.319 178.438 176.094 0.042 0.000 1.081 174 V CA 1.070 63.375 62.300 0.009 0.000 1.107 174 V CB -0.861 30.953 31.823 -0.014 0.000 0.808 174 V HN 0.546 nan 8.190 nan 0.000 0.486 175 R N -0.299 120.208 120.500 0.013 0.000 2.127 175 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 175 R C 2.217 178.653 176.300 0.226 0.000 1.134 175 R CA 1.780 57.923 56.100 0.073 0.000 0.975 175 R CB -0.243 30.089 30.300 0.053 0.000 0.865 175 R HN 0.537 nan 8.270 nan 0.000 0.447 176 F N 0.138 120.123 119.950 0.059 0.000 2.059 176 F HA -0.141 4.386 4.527 -0.000 0.000 0.289 176 F C 2.399 178.311 175.800 0.187 0.000 1.128 176 F CA 0.316 58.434 58.000 0.196 0.000 1.181 176 F CB -0.217 39.002 39.000 0.365 0.000 1.012 176 F HN -0.050 nan 8.300 nan 0.000 0.473 177 K N 0.901 121.531 120.400 0.384 0.000 2.242 177 K HA -0.283 4.037 4.320 -0.000 0.000 0.206 177 K C 1.747 178.440 176.600 0.156 0.000 1.045 177 K CA 1.625 58.060 56.287 0.246 0.000 0.930 177 K CB -0.391 32.198 32.500 0.149 0.000 0.726 177 K HN 0.245 nan 8.250 nan 0.000 0.462 178 Q N -0.195 119.666 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 178 Q C 1.706 177.673 176.000 -0.054 0.000 0.982 178 Q CA 2.290 58.107 55.803 0.023 0.000 0.839 178 Q CB -0.579 28.165 28.738 0.010 0.000 0.904 178 Q HN 0.076 nan 8.270 nan 0.000 0.427 179 V N 0.261 120.055 119.914 -0.199 0.000 2.867 179 V HA -0.111 4.009 4.120 -0.000 0.000 0.260 179 V C 1.128 176.870 176.094 -0.586 0.000 1.099 179 V CA 1.442 63.458 62.300 -0.474 0.000 1.122 179 V CB -0.673 30.685 31.823 -0.776 0.000 0.708 179 V HN 0.346 nan 8.190 nan 0.000 0.490 180 F N -0.313 119.688 119.950 0.086 0.000 2.746 180 F HA 0.612 5.139 4.527 -0.000 0.000 0.313 180 F C 1.372 177.230 175.800 0.097 0.000 1.095 180 F CA -0.001 58.044 58.000 0.075 0.000 1.224 180 F CB -0.114 39.016 39.000 0.217 0.000 1.060 180 F HN 0.193 nan 8.300 nan 0.000 0.584 181 G N 0.840 109.772 108.800 0.219 0.000 2.758 181 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 181 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 181 G C 0.274 175.280 174.900 0.177 0.000 1.389 181 G CA -0.560 44.634 45.100 0.158 0.000 0.845 181 G HN 0.008 nan 8.290 nan 0.000 0.572 182 Q N -0.003 119.867 119.800 0.117 0.000 2.439 182 Q HA -0.052 4.288 4.340 -0.000 0.000 0.211 182 Q C 2.294 178.361 176.000 0.111 0.000 0.978 182 Q CA 1.745 57.608 55.803 0.099 0.000 0.897 182 Q CB -0.065 28.710 28.738 0.063 0.000 0.956 182 Q HN 0.741 nan 8.270 nan 0.000 0.483 183 E N 0.139 120.419 120.200 0.134 0.000 2.016 183 E HA -0.037 4.312 4.350 -0.000 0.000 0.190 183 E C 0.292 177.018 176.600 0.209 0.000 0.985 183 E CA 0.053 56.534 56.400 0.136 0.000 0.802 183 E CB -0.330 29.436 29.700 0.111 0.000 0.762 183 E HN 0.335 nan 8.360 nan 0.000 0.448 184 F N 3.244 123.219 119.950 0.041 0.000 2.506 184 F HA -0.050 4.477 4.527 -0.000 0.000 0.353 184 F C 0.547 176.363 175.800 0.027 0.000 1.194 184 F CA -0.334 57.669 58.000 0.005 0.000 1.048 184 F CB 0.071 39.069 39.000 -0.003 0.000 1.160 184 F HN -0.271 nan 8.300 nan 0.000 0.598 185 K N 6.706 127.075 120.400 -0.052 0.000 2.436 185 K HA 0.227 4.547 4.320 -0.000 0.000 0.275 185 K C -0.570 175.871 176.600 -0.266 0.000 0.999 185 K CA -0.005 56.224 56.287 -0.096 0.000 0.980 185 K CB 0.937 33.424 32.500 -0.022 0.000 0.919 185 K HN 0.612 nan 8.250 nan 0.000 0.484 186 L N 2.660 123.825 121.223 -0.097 0.000 2.362 186 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 186 L C -0.755 176.122 176.870 0.012 0.000 0.998 186 L CA -1.158 53.629 54.840 -0.088 0.000 0.820 186 L CB 1.977 44.035 42.059 -0.002 0.000 1.270 186 L HN 0.280 nan 8.230 nan 0.000 0.415 187 V N 1.505 121.405 119.914 -0.025 0.000 2.407 187 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 187 V C -0.043 176.069 176.094 0.031 0.000 1.018 187 V CA -0.439 61.878 62.300 0.027 0.000 0.842 187 V CB 2.137 33.908 31.823 -0.085 0.000 0.996 187 V HN 0.859 nan 8.190 nan 0.000 0.426 188 T N 4.437 119.027 114.554 0.059 0.000 2.786 188 T HA 0.754 5.104 4.350 -0.000 0.000 0.283 188 T C -2.838 171.897 174.700 0.058 0.000 0.992 188 T CA -1.948 60.179 62.100 0.044 0.000 0.954 188 T CB 2.425 71.309 68.868 0.026 0.000 0.934 188 T HN 0.398 nan 8.240 nan 0.000 0.440 189 P HA 0.674 nan 4.420 nan 0.000 0.328 189 P C 0.505 177.825 177.300 0.033 0.000 1.288 189 P CA -0.297 62.835 63.100 0.053 0.000 0.786 189 P CB 0.398 32.132 31.700 0.056 0.000 1.388 190 G N -0.391 108.425 108.800 0.027 0.000 2.324 190 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 190 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.292 190 G C -0.461 174.449 174.900 0.016 0.000 1.079 190 G CA -0.395 44.715 45.100 0.018 0.000 1.026 190 G HN 0.344 nan 8.290 nan 0.000 0.506 191 I N 1.246 121.828 120.570 0.021 0.000 2.371 191 I HA 0.371 4.541 4.170 -0.000 0.000 0.282 191 I C 0.292 176.419 176.117 0.017 0.000 1.031 191 I CA -0.671 60.642 61.300 0.021 0.000 1.180 191 I CB 1.004 39.022 38.000 0.031 0.000 1.336 191 I HN 0.107 nan 8.210 nan 0.000 0.467 192 R N 7.706 128.213 120.500 0.012 0.000 2.246 192 R HA 0.390 4.730 4.340 -0.000 0.000 0.332 192 R C -2.479 173.827 176.300 0.010 0.000 0.974 192 R CA -1.741 54.365 56.100 0.009 0.000 0.837 192 R CB 1.632 31.935 30.300 0.005 0.000 1.145 192 R HN 0.270 nan 8.270 nan 0.000 0.467 193 P HA 0.035 nan 4.420 nan 0.000 0.274 193 P C -0.451 176.855 177.300 0.010 0.000 1.470 193 P CA -0.437 62.670 63.100 0.013 0.000 1.001 193 P CB 0.473 32.184 31.700 0.018 0.000 1.332 194 Q N 2.203 122.007 119.800 0.007 0.000 3.174 194 Q HA -0.221 4.119 4.340 -0.000 0.000 0.153 194 Q C 0.572 176.575 176.000 0.006 0.000 1.698 194 Q CA 1.016 56.822 55.803 0.006 0.000 0.327 194 Q CB -1.761 26.980 28.738 0.005 0.000 0.810 194 Q HN 0.784 nan 8.270 nan 0.000 0.397 195 G N 1.683 110.486 108.800 0.004 0.000 2.273 195 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 195 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 195 G C -0.088 174.814 174.900 0.003 0.000 1.047 195 G CA 0.240 45.342 45.100 0.003 0.000 0.869 195 G HN 1.120 nan 8.290 nan 0.000 0.502 196 S N -0.890 114.812 115.700 0.003 0.000 2.561 196 S HA 0.536 5.006 4.470 -0.000 0.000 0.303 196 S C 0.020 174.620 174.600 -0.001 0.000 1.110 196 S CA -0.511 57.690 58.200 0.002 0.000 1.034 196 S CB 1.390 64.592 63.200 0.004 0.000 1.010 196 S HN 0.459 nan 8.310 nan 0.000 0.482 197 E N 2.838 123.036 120.200 -0.004 0.000 2.465 197 E HA 0.309 4.659 4.350 -0.000 0.000 0.260 197 E C 0.774 177.371 176.600 -0.006 0.000 0.980 197 E CA 0.551 56.947 56.400 -0.006 0.000 0.927 197 E CB 0.871 30.565 29.700 -0.010 0.000 0.934 197 E HN 0.649 nan 8.360 nan 0.000 0.459 198 A N 3.980 126.798 122.820 -0.004 0.000 1.850 198 A HA 0.386 4.706 4.320 -0.000 0.000 0.212 198 A C 1.487 179.068 177.584 -0.005 0.000 1.208 198 A CA 1.311 53.347 52.037 -0.003 0.000 0.609 198 A CB -1.071 17.928 19.000 -0.001 0.000 0.860 198 A HN 1.044 nan 8.150 nan 0.000 0.448 199 G N 0.244 109.041 108.800 -0.006 0.000 2.509 199 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.256 199 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.256 199 G C 0.379 175.277 174.900 -0.003 0.000 1.152 199 G CA 0.780 45.875 45.100 -0.008 0.000 0.951 199 G HN 0.854 nan 8.290 nan 0.000 0.559 200 D N 1.131 121.529 120.400 -0.003 0.000 2.371 200 D HA 0.092 4.732 4.640 -0.000 0.000 0.221 200 D C 1.183 177.487 176.300 0.007 0.000 0.986 200 D CA 1.054 55.056 54.000 0.002 0.000 0.899 200 D CB -0.094 40.708 40.800 0.003 0.000 0.902 200 D HN 0.507 nan 8.370 nan 0.000 0.530 201 Q N 0.091 119.894 119.800 0.005 0.000 2.392 201 Q HA 0.163 4.503 4.340 -0.000 0.000 0.262 201 Q C 0.721 176.726 176.000 0.009 0.000 1.003 201 Q CA 0.211 56.019 55.803 0.008 0.000 0.888 201 Q CB 0.917 29.658 28.738 0.005 0.000 1.260 201 Q HN -0.070 nan 8.270 nan 0.000 0.435 202 R N 1.714 122.221 120.500 0.011 0.000 4.019 202 R HA 0.253 4.593 4.340 -0.000 0.000 0.140 202 R C -0.115 176.190 176.300 0.008 0.000 1.486 202 R CA 0.126 56.233 56.100 0.011 0.000 1.119 202 R CB -0.266 30.043 30.300 0.015 0.000 1.357 202 R HN 0.503 nan 8.270 nan 0.000 0.449 203 R N 2.251 122.757 120.500 0.009 0.000 3.491 203 R HA 0.189 4.529 4.340 -0.000 0.000 0.186 203 R C 0.211 176.510 176.300 -0.001 0.000 1.737 203 R CA 0.248 56.349 56.100 0.002 0.000 1.218 203 R CB -0.868 29.432 30.300 -0.000 0.000 1.301 203 R HN 0.205 nan 8.270 nan 0.000 0.703 207 P HA -0.195 nan 4.420 nan 0.000 0.217 207 P C 1.497 178.803 177.300 0.010 0.000 1.158 207 P CA 1.647 64.757 63.100 0.017 0.000 0.887 207 P CB 0.073 31.786 31.700 0.021 0.000 0.792 208 E N 0.247 120.451 120.200 0.007 0.000 2.002 208 E HA -0.249 4.101 4.350 -0.000 0.000 0.205 208 E C 2.057 178.657 176.600 0.000 0.000 1.020 208 E CA 1.565 57.967 56.400 0.003 0.000 0.856 208 E CB -1.433 28.269 29.700 0.003 0.000 0.788 208 E HN 0.525 nan 8.360 nan 0.000 0.477 209 Q N 0.849 120.649 119.800 -0.000 0.000 2.325 209 Q HA -0.118 4.222 4.340 -0.000 0.000 0.211 209 Q C 2.013 178.010 176.000 -0.005 0.000 0.988 209 Q CA 1.683 57.483 55.803 -0.003 0.000 0.887 209 Q CB -0.444 28.292 28.738 -0.004 0.000 0.915 209 Q HN 0.251 nan 8.270 nan 0.000 0.440 210 A N 1.871 124.690 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 210 A C 2.101 179.682 177.584 -0.004 0.000 1.198 210 A CA 1.173 53.209 52.037 -0.001 0.000 0.608 210 A CB -0.718 18.286 19.000 0.007 0.000 0.839 210 A HN 0.378 nan 8.150 nan 0.000 0.443 211 L N 0.557 121.778 121.223 -0.004 0.000 2.263 211 L HA -0.140 4.200 4.340 -0.000 0.000 0.216 211 L C 2.226 179.090 176.870 -0.010 0.000 1.111 211 L CA 2.428 57.262 54.840 -0.011 0.000 0.773 211 L CB -0.820 41.232 42.059 -0.011 0.000 0.906 211 L HN 0.311 nan 8.230 nan 0.000 0.439 212 S N 0.088 115.783 115.700 -0.007 0.000 2.345 212 S HA -0.091 4.378 4.470 -0.000 0.000 0.220 212 S C 2.092 176.689 174.600 -0.006 0.000 1.031 212 S CA 1.109 59.305 58.200 -0.006 0.000 0.996 212 S CB -0.745 62.451 63.200 -0.006 0.000 0.882 212 S HN 0.685 nan 8.310 nan 0.000 0.445 213 A N 0.482 123.297 122.820 -0.007 0.000 2.076 213 A HA 0.278 4.598 4.320 -0.000 0.000 0.220 213 A C 1.807 179.393 177.584 0.004 0.000 1.160 213 A CA 1.584 53.617 52.037 -0.006 0.000 0.653 213 A CB -0.921 18.068 19.000 -0.017 0.000 0.801 213 A HN 1.125 nan 8.150 nan 0.000 0.455 214 G N -1.846 106.954 108.800 0.001 0.000 2.154 214 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.186 214 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.186 214 G C 0.398 175.299 174.900 0.002 0.000 1.000 214 G CA 0.321 45.423 45.100 0.004 0.000 0.664 214 G HN 1.812 nan 8.290 nan 0.000 0.513 215 V N -0.755 119.159 119.914 -0.001 0.000 2.720 215 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 215 V C 1.231 177.305 176.094 -0.033 0.000 1.071 215 V CA 1.471 63.772 62.300 0.002 0.000 1.199 215 V CB 0.760 32.590 31.823 0.012 0.000 0.900 215 V HN 0.207 nan 8.190 nan 0.000 0.494 216 D N 2.878 123.260 120.400 -0.030 0.000 2.123 216 D HA 0.141 4.781 4.640 -0.000 0.000 0.200 216 D C -0.126 175.932 176.300 -0.403 0.000 0.976 216 D CA 2.008 55.900 54.000 -0.180 0.000 0.831 216 D CB -0.038 40.746 40.800 -0.027 0.000 0.974 216 D HN 0.773 nan 8.370 nan 0.000 0.469 220 I N 3.766 124.382 120.570 0.077 0.000 2.339 220 I HA 0.731 4.901 4.170 -0.000 0.000 0.290 220 I C 1.116 177.250 176.117 0.029 0.000 0.994 220 I CA 0.740 62.071 61.300 0.051 0.000 1.191 220 I CB 1.701 39.736 38.000 0.059 0.000 1.343 220 I HN 0.674 nan 8.210 nan 0.000 0.458 221 G N 4.914 113.718 108.800 0.007 0.000 2.593 221 G HA2 0.093 4.053 3.960 -0.000 0.000 0.212 221 G HA3 0.093 4.053 3.960 -0.000 0.000 0.212 221 G C 1.320 176.184 174.900 -0.060 0.000 1.934 221 G CA -0.075 45.009 45.100 -0.026 0.000 0.861 221 G HN 0.473 nan 8.290 nan 0.000 0.629 222 R N 0.962 121.425 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 222 R C -0.018 176.253 176.300 -0.047 0.000 1.131 222 R CA 1.609 57.662 56.100 -0.077 0.000 0.960 222 R CB -1.022 29.238 30.300 -0.067 0.000 0.856 222 R HN 0.281 nan 8.270 nan 0.000 0.436 223 P HA -0.229 nan 4.420 nan 0.000 0.220 223 P C 1.100 178.410 177.300 0.017 0.000 1.155 223 P CA 1.404 64.506 63.100 0.002 0.000 0.880 223 P CB 0.096 31.803 31.700 0.013 0.000 0.790 224 V N -1.314 118.612 119.914 0.018 0.000 2.599 224 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 224 V C 2.320 178.437 176.094 0.039 0.000 1.046 224 V CA 2.288 64.626 62.300 0.064 0.000 1.065 224 V CB -1.464 30.419 31.823 0.101 0.000 0.703 224 V HN 0.263 nan 8.190 nan 0.000 0.464 225 T N -2.676 111.831 114.554 -0.078 0.000 3.054 225 T HA -0.022 4.328 4.350 -0.000 0.000 0.259 225 T C 1.295 175.920 174.700 -0.126 0.000 1.092 225 T CA 0.467 62.471 62.100 -0.160 0.000 1.121 225 T CB -0.044 68.606 68.868 -0.363 0.000 0.912 225 T HN 0.424 nan 8.240 nan 0.000 0.489 226 Q N 2.073 121.819 119.800 -0.090 0.000 2.268 226 Q HA 0.315 4.655 4.340 -0.000 0.000 0.289 226 Q C -0.448 175.539 176.000 -0.021 0.000 0.893 226 Q CA -0.433 55.329 55.803 -0.068 0.000 1.057 226 Q CB 0.457 29.149 28.738 -0.077 0.000 1.173 226 Q HN 0.621 nan 8.270 nan 0.000 0.449 227 S N -1.870 113.836 115.700 0.009 0.000 2.614 227 S HA 0.352 4.822 4.470 -0.000 0.000 0.288 227 S C -0.284 174.345 174.600 0.049 0.000 1.137 227 S CA -0.833 57.383 58.200 0.028 0.000 0.992 227 S CB 1.899 65.122 63.200 0.038 0.000 1.026 227 S HN 0.102 nan 8.310 nan 0.000 0.486 228 V N 2.720 122.658 119.914 0.039 0.000 2.843 228 V HA 0.132 4.252 4.120 -0.000 0.000 0.305 228 V C 0.446 176.576 176.094 0.060 0.000 1.120 228 V CA 1.339 63.667 62.300 0.046 0.000 1.254 228 V CB -0.233 31.609 31.823 0.033 0.000 0.901 228 V HN 1.283 nan 8.190 nan 0.000 0.503 229 D N 5.656 126.097 120.400 0.069 0.000 3.142 229 D HA -0.130 4.510 4.640 -0.000 0.000 0.221 229 D C -1.337 175.021 176.300 0.096 0.000 1.193 229 D CA 0.845 54.888 54.000 0.072 0.000 0.900 229 D CB 0.102 40.929 40.800 0.045 0.000 0.886 229 D HN 0.603 nan 8.370 nan 0.000 0.399 230 P HA -0.140 nan 4.420 nan 0.000 0.216 230 P C 1.429 178.853 177.300 0.206 0.000 1.153 230 P CA 1.627 64.873 63.100 0.243 0.000 0.844 230 P CB -0.090 31.872 31.700 0.437 0.000 0.787 231 A N 0.235 123.105 122.820 0.083 0.000 1.927 231 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 231 A C 2.513 180.100 177.584 0.005 0.000 1.185 231 A CA 2.560 54.558 52.037 -0.066 0.000 0.639 231 A CB -1.676 17.251 19.000 -0.122 0.000 0.820 231 A HN 0.174 nan 8.150 nan 0.000 0.451 232 Q N -0.589 119.229 119.800 0.030 0.000 1.993 232 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 232 Q C 2.117 178.144 176.000 0.047 0.000 0.984 232 Q CA 2.667 58.488 55.803 0.030 0.000 0.837 232 Q CB -0.978 27.779 28.738 0.031 0.000 0.902 232 Q HN 0.618 nan 8.270 nan 0.000 0.423 233 T N 1.630 116.226 114.554 0.069 0.000 2.822 233 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 233 T C 1.543 176.292 174.700 0.083 0.000 1.064 233 T CA 1.109 63.253 62.100 0.074 0.000 1.131 233 T CB -0.243 68.678 68.868 0.088 0.000 0.858 233 T HN 0.203 nan 8.240 nan 0.000 0.483 234 L N 1.103 122.388 121.223 0.103 0.000 2.007 234 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 234 L C 2.569 179.477 176.870 0.062 0.000 1.073 234 L CA 1.821 56.724 54.840 0.106 0.000 0.744 234 L CB -0.690 41.448 42.059 0.132 0.000 0.898 234 L HN 0.200 nan 8.230 nan 0.000 0.435 235 K N -0.177 120.247 120.400 0.039 0.000 2.074 235 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 235 K C 1.891 178.506 176.600 0.024 0.000 1.048 235 K CA 1.586 57.886 56.287 0.022 0.000 0.926 235 K CB -0.019 32.486 32.500 0.010 0.000 0.713 235 K HN 0.428 nan 8.250 nan 0.000 0.444 236 A N 1.925 124.762 122.820 0.029 0.000 1.829 236 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 236 A C 2.103 179.703 177.584 0.027 0.000 1.207 236 A CA 1.954 54.006 52.037 0.026 0.000 0.622 236 A CB -0.896 18.122 19.000 0.030 0.000 0.846 236 A HN 0.374 nan 8.150 nan 0.000 0.447 237 I N 0.201 120.793 120.570 0.037 0.000 2.300 237 I HA -0.341 3.829 4.170 -0.000 0.000 0.252 237 I C 2.228 178.364 176.117 0.030 0.000 1.119 237 I CA 1.345 62.667 61.300 0.036 0.000 1.384 237 I CB -0.801 37.228 38.000 0.049 0.000 1.062 237 I HN 0.408 nan 8.210 nan 0.000 0.426 238 N N 1.346 120.064 118.700 0.031 0.000 2.047 238 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 238 N C 2.054 177.571 175.510 0.012 0.000 1.055 238 N CA 1.775 54.838 53.050 0.022 0.000 0.847 238 N CB -0.431 38.068 38.487 0.020 0.000 1.038 238 N HN 0.340 nan 8.380 nan 0.000 0.427 239 A N 1.228 124.055 122.820 0.011 0.000 1.903 239 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 239 A C 2.456 180.044 177.584 0.006 0.000 1.191 239 A CA 2.439 54.479 52.037 0.006 0.000 0.638 239 A CB -1.049 17.954 19.000 0.006 0.000 0.823 239 A HN 0.383 nan 8.150 nan 0.000 0.451 240 S N -0.269 115.437 115.700 0.010 0.000 2.413 240 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 240 S C 1.035 175.639 174.600 0.007 0.000 1.044 240 S CA 1.459 59.664 58.200 0.009 0.000 1.024 240 S CB -0.494 62.715 63.200 0.014 0.000 0.829 240 S HN 0.485 nan 8.310 nan 0.000 0.475 241 L N 1.552 122.779 121.223 0.007 0.000 3.035 241 L HA 0.313 4.653 4.340 -0.000 0.000 0.232 241 L C 0.334 177.202 176.870 -0.003 0.000 1.341 241 L CA -0.097 54.745 54.840 0.002 0.000 1.177 241 L CB -0.411 41.650 42.059 0.004 0.000 1.555 241 L HN 0.249 nan 8.230 nan 0.000 0.473 242 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 242 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 242 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 242 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 242 Q HN 0.000 nan 8.270 nan 0.000 0.481