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_M 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 2.155 116.650 114.554 -0.098 0.000 2.919 13 T HA 0.586 4.936 4.350 0.000 0.000 0.282 13 T C 0.133 174.803 174.700 -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 -0.489 118.187 118.700 -0.040 0.000 2.360 14 N HA 0.148 4.888 4.740 0.000 0.000 0.211 14 N C 0.427 175.916 175.510 -0.036 0.000 1.147 14 N CA -0.025 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.781 39.249 38.487 -0.031 0.000 1.206 14 N HN 0.635 nan 8.380 nan 0.000 0.478 15 S N 2.996 118.684 115.700 -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 -0.809 57.386 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 -0.484 176.879 177.300 0.106 0.000 1.357 16 P CA -0.001 63.070 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 1.065 121.040 119.914 0.102 0.000 2.407 17 V HA 0.208 4.328 4.120 0.000 0.000 0.278 17 V C 0.340 176.520 176.094 0.143 0.000 1.037 17 V CA -0.516 61.858 62.300 0.124 0.000 0.900 17 V CB 2.034 33.915 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.663 125.674 119.914 0.162 0.000 2.444 18 V HA 0.406 4.526 4.120 0.000 0.000 0.294 18 V C -0.181 176.003 176.094 0.149 0.000 1.022 18 V CA -0.688 61.709 62.300 0.162 0.000 0.850 18 V CB 1.840 33.793 31.823 0.216 0.000 0.992 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 V N 3.991 123.985 119.914 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 1.565 33.451 31.823 0.104 0.000 0.985 19 V HN 1.001 nan 8.190 nan 0.000 0.466 20 A N 6.624 129.467 122.820 0.039 0.000 2.444 20 A HA 0.439 4.759 4.320 0.000 0.000 0.287 20 A C 0.153 177.750 177.584 0.022 0.000 1.195 20 A CA -0.214 51.841 52.037 0.030 0.000 0.858 20 A CB -0.447 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 3.405 124.670 121.223 0.069 0.000 2.395 21 L HA 0.139 4.479 4.340 0.000 0.000 0.268 21 L C -0.499 176.517 176.870 0.243 0.000 1.223 21 L CA -0.222 54.723 54.840 0.176 0.000 1.093 21 L CB -0.179 41.968 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.458 121.959 120.400 0.169 0.000 3.133 22 D HA 0.178 4.818 4.640 0.000 0.000 0.288 22 D C -0.353 175.999 176.300 0.086 0.000 1.346 22 D CA -0.092 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 1.488 177.454 175.900 0.110 0.000 1.190 23 Y CA -0.583 57.539 58.100 0.036 0.000 1.215 23 Y CB 0.819 39.272 38.460 -0.012 0.000 1.221 23 Y HN 0.141 nan 8.280 nan 0.000 0.486 24 H N 0.574 119.739 119.070 0.158 0.000 2.517 24 H HA 0.197 4.753 4.556 0.000 0.000 0.282 24 H C -0.679 174.762 175.328 0.188 0.000 1.023 24 H CA -0.079 56.048 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 0.604 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 52.490 53.050 0.099 0.000 0.888 25 N CB 1.207 39.759 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 -0.098 4.242 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 1.803 57.419 56.100 -0.805 0.000 0.952 26 R CB -0.031 29.646 30.300 -1.037 0.000 0.850 26 R HN 0.688 nan 8.270 nan 0.000 0.433 27 D N 0.407 120.685 120.400 -0.204 0.000 2.084 27 D HA -0.187 4.453 4.640 0.000 0.000 0.194 27 D C 1.527 177.780 176.300 -0.078 0.000 0.990 27 D CA 1.110 55.048 54.000 -0.103 0.000 0.826 27 D CB -0.521 40.247 40.800 -0.053 0.000 0.971 27 D HN 0.222 nan 8.370 nan 0.000 0.453 28 D N 0.598 120.982 120.400 -0.027 0.000 2.157 28 D HA -0.204 4.437 4.640 0.000 0.000 0.191 28 D C 1.926 178.159 176.300 -0.111 0.000 1.004 28 D CA 1.701 55.746 54.000 0.074 0.000 0.854 28 D CB -0.065 40.879 40.800 0.240 0.000 0.936 28 D HN 0.150 nan 8.370 nan 0.000 0.446 29 A N 0.439 122.986 122.820 -0.455 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 0.753 52.188 52.037 -1.003 0.000 0.611 29 A CB -0.861 17.642 19.000 -0.829 0.000 0.832 29 A HN 0.305 nan 8.150 nan 0.000 0.442 30 L N -0.559 120.568 121.223 -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 0.771 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 0.458 123.260 122.820 -0.029 0.000 1.834 31 A HA -0.312 4.009 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 1.851 53.899 52.037 0.019 0.000 0.621 31 A CB -1.105 17.928 19.000 0.055 0.000 0.841 31 A HN 0.401 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 -0.272 4.255 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 2.458 60.444 58.000 -0.024 0.000 1.227 32 F CB -0.481 38.524 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 -0.367 3.753 4.120 0.000 0.000 0.249 33 V C 2.129 178.177 176.094 -0.076 0.000 1.057 33 V CA 2.317 64.579 62.300 -0.063 0.000 1.032 33 V CB -0.915 30.829 31.823 -0.133 0.000 0.645 33 V HN 0.367 nan 8.190 nan 0.000 0.447 34 D N 0.019 120.392 120.400 -0.045 0.000 2.182 34 D HA -0.162 4.478 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 55.168 54.000 -0.018 0.000 0.847 34 D CB -0.234 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 0.321 120.642 120.400 -0.131 0.000 2.147 35 K HA -0.026 4.294 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 32.477 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 0.059 0.000 1.266 36 I CA -0.940 60.295 61.300 -0.108 0.000 0.987 36 I CB 1.240 39.138 38.000 -0.170 0.000 1.417 36 I HN -0.187 nan 8.210 nan 0.000 0.590 37 D N 0.223 120.657 120.400 0.058 0.000 2.837 37 D HA 0.309 4.949 4.640 0.000 0.000 0.220 37 D C -2.452 173.667 176.300 -0.302 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 -0.282 nan 4.420 nan 0.000 0.222 38 P C 1.395 178.535 177.300 -0.265 0.000 1.147 38 P CA 1.756 64.408 63.100 -0.747 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 29.198 30.300 -0.106 0.000 0.873 39 R HN 0.265 nan 8.270 nan 0.000 0.456 40 D N -0.261 120.113 120.400 -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 -1.525 117.830 119.300 0.091 0.000 3.211 41 C HA 0.609 5.069 4.460 0.000 0.000 0.350 41 C C -1.102 173.978 174.990 0.151 0.000 1.413 41 C CA -1.345 57.742 59.018 0.115 0.000 1.203 41 C CB 1.843 29.680 27.740 0.161 0.000 1.506 41 C HN -0.022 nan 8.230 nan 0.000 0.448 42 R N 0.349 120.903 120.500 0.090 0.000 2.732 42 R HA 0.833 5.173 4.340 0.000 0.000 0.278 42 R C -1.127 175.232 176.300 0.098 0.000 0.976 42 R CA -0.611 55.510 56.100 0.035 0.000 0.963 42 R CB 1.455 31.610 30.300 -0.242 0.000 1.150 42 R HN 0.671 nan 8.270 nan 0.000 0.478 43 L N 1.542 122.811 121.223 0.077 0.000 2.334 43 L HA 0.481 4.821 4.340 0.000 0.000 0.275 43 L C -0.005 176.942 176.870 0.128 0.000 1.036 43 L CA -0.614 54.253 54.840 0.044 0.000 0.807 43 L CB 1.375 43.361 42.059 -0.123 0.000 1.231 43 L HN 0.419 nan 8.230 nan 0.000 0.438 44 K N 2.626 123.099 120.400 0.122 0.000 2.507 44 K HA 0.482 4.802 4.320 0.000 0.000 0.253 44 K C -1.483 175.128 176.600 0.020 0.000 0.969 44 K CA -0.501 55.851 56.287 0.109 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 3.252 123.179 119.914 0.022 0.000 2.546 45 V HA 0.548 4.668 4.120 0.000 0.000 0.284 45 V C 0.829 176.897 176.094 -0.044 0.000 1.050 45 V CA -0.129 62.230 62.300 0.098 0.000 0.981 45 V CB 1.290 33.266 31.823 0.255 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.688 111.493 108.800 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 -0.085 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 1.475 178.114 176.600 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 2.445 117.029 114.554 0.050 0.000 2.977 51 T HA -0.039 4.311 4.350 0.000 0.000 0.271 51 T C 1.723 176.245 174.700 -0.296 0.000 1.105 51 T CA 1.740 63.799 62.100 -0.067 0.000 1.116 51 T CB -0.152 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 -1.427 119.478 121.223 -0.530 0.000 2.316 52 L HA 0.302 4.642 4.340 0.000 0.000 0.207 52 L C 1.117 177.180 176.870 -1.345 0.000 1.070 52 L CA 0.786 54.986 54.840 -1.068 0.000 0.820 52 L CB 0.146 41.250 42.059 -1.592 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.570 119.213 119.950 -0.278 0.000 2.729 53 F HA 0.457 4.984 4.527 -0.000 0.000 0.315 53 F C 1.413 177.033 175.800 -0.301 0.000 1.102 53 F CA -0.064 57.782 58.000 -0.258 0.000 1.204 53 F CB 0.024 38.839 39.000 -0.308 0.000 1.052 53 F HN 0.046 nan 8.300 nan 0.000 0.551 54 G N 2.646 111.139 108.800 -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 -0.119 44.439 45.100 -0.903 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 1.420 178.751 177.300 0.053 0.000 1.158 55 P CA 1.603 64.716 63.100 0.021 0.000 0.769 55 P CB 0.131 31.959 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 1.893 177.960 176.000 0.110 0.000 0.984 56 Q CA 1.613 57.452 55.803 0.061 0.000 0.846 56 Q CB -1.505 27.267 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 1.720 177.532 175.800 0.020 0.000 1.082 57 F CA 0.943 58.938 58.000 -0.007 0.000 1.360 57 F CB -0.125 38.892 39.000 0.028 0.000 1.041 57 F HN -0.030 nan 8.300 nan 0.000 0.512 58 V N 0.873 120.820 119.914 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 1.830 64.129 62.300 -0.001 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 -0.068 120.427 120.500 -0.008 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 1.416 57.515 56.100 -0.002 0.000 0.970 59 R CB -0.270 30.044 30.300 0.025 0.000 0.864 59 R HN 0.606 nan 8.270 nan 0.000 0.440 60 E N 0.976 121.112 120.200 -0.107 0.000 2.051 60 E HA -0.169 4.181 4.350 0.000 0.000 0.192 60 E C 2.099 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.120 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 0.629 121.655 121.223 -0.328 0.000 2.131 61 L HA -0.222 4.118 4.340 0.000 0.000 0.210 61 L C 2.453 179.307 176.870 -0.027 0.000 1.092 61 L CA 1.149 55.826 54.840 -0.272 0.000 0.759 61 L CB -0.382 41.421 42.059 -0.426 0.000 0.903 61 L HN 0.160 nan 8.230 nan 0.000 0.435 62 Q N -0.698 119.089 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.148 4.340 0.000 0.000 0.199 62 Q C 2.206 178.233 176.000 0.044 0.000 0.957 62 Q CA 0.730 56.560 55.803 0.046 0.000 0.857 62 Q CB 0.074 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 0.873 120.683 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 63 Q C 1.205 177.222 176.000 0.029 0.000 0.976 63 Q CA 1.390 57.202 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 -1.641 118.899 120.500 0.068 0.000 2.313 64 R HA 0.164 4.504 4.340 0.000 0.000 0.199 64 R C 0.970 177.312 176.300 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 30.718 30.300 0.239 0.000 0.955 64 R HN 0.400 nan 8.270 nan 0.000 0.481 65 G N 0.477 109.307 108.800 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 0.164 175.021 174.900 -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 1.734 121.644 119.950 -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 -0.312 57.638 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 -0.115 nan 8.300 nan 0.000 0.578 67 D N 1.758 122.194 120.400 0.059 0.000 2.280 67 D HA 0.312 4.952 4.640 0.000 0.000 0.243 67 D C -0.189 176.148 176.300 0.062 0.000 1.129 67 D CA -0.076 53.883 54.000 -0.069 0.000 0.848 67 D CB 0.806 41.239 40.800 -0.611 0.000 1.107 67 D HN 0.047 nan 8.370 nan 0.000 0.471 68 I N 2.100 122.794 120.570 0.207 0.000 2.498 68 I HA 0.319 4.489 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 7.283 127.354 119.950 0.202 0.000 2.366 69 F HA 0.427 4.954 4.527 0.000 0.000 0.366 69 F C -0.878 174.934 175.800 0.019 0.000 1.096 69 F CA -1.785 56.305 58.000 0.151 0.000 1.060 69 F CB 0.913 40.022 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 -0.501 176.027 176.870 -0.570 0.000 1.110 70 L CA 0.352 55.048 54.840 -0.239 0.000 0.863 70 L CB -0.050 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 4.643 124.580 120.400 -0.772 0.000 2.493 71 D HA 0.226 4.866 4.640 0.000 0.000 0.235 71 D C 0.350 176.325 176.300 -0.542 0.000 1.117 71 D CA -0.038 53.439 54.000 -0.871 0.000 0.930 71 D CB 0.227 40.402 40.800 -1.042 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.149 123.009 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.583 4.340 0.000 0.000 0.242 72 L C 0.628 177.256 176.870 -0.403 0.000 1.136 72 L CA -0.442 54.091 54.840 -0.513 0.000 0.933 72 L CB -0.048 41.608 42.059 -0.672 0.000 1.241 72 L HN 0.290 nan 8.230 nan 0.000 0.522 73 K N 1.462 121.599 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.116 4.320 0.000 0.000 0.274 73 K C -0.348 176.287 176.600 0.059 0.000 0.890 73 K CA 0.370 56.509 56.287 -0.246 0.000 0.701 73 K CB -1.755 30.618 32.500 -0.211 0.000 1.523 73 K HN 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.902 120.879 119.950 0.045 0.000 2.635 74 F HA -0.105 4.423 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 0.284 58.341 58.000 0.095 0.000 1.300 74 F CB 0.219 39.243 39.000 0.040 0.000 1.035 74 F HN 0.352 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 -1.273 174.110 175.328 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 0.107 0.000 1.841 75 H HN 0.682 nan 8.280 nan 0.000 0.609 76 D N 1.636 122.130 120.400 0.157 0.000 2.846 76 D HA 0.234 4.874 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 2.049 42.857 40.800 0.014 0.000 1.364 76 D HN 0.506 nan 8.370 nan 0.000 0.613 77 I N -1.146 119.430 120.570 0.011 0.000 2.638 77 I HA 0.251 4.421 4.170 0.000 0.000 0.286 77 I C -1.755 174.382 176.117 0.033 0.000 1.088 77 I CA -1.438 59.873 61.300 0.018 0.000 1.397 77 I CB 0.653 38.656 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 1.777 64.901 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 -1.372 117.362 118.700 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 2.120 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 1.243 115.838 114.554 0.068 0.000 2.684 80 T HA -0.126 4.224 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 1.472 63.579 62.100 0.012 0.000 1.148 80 T CB -0.567 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 1.840 124.639 122.820 -0.035 0.000 1.869 81 A HA -0.072 4.249 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 2.500 54.504 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 -1.603 121.200 122.820 -0.030 0.000 1.908 82 A HA -0.248 4.072 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 1.804 53.798 52.037 -0.071 0.000 0.627 82 A CB -1.029 17.911 19.000 -0.099 0.000 0.818 82 A HN 0.730 nan 8.150 nan 0.000 0.445 83 H N -0.673 118.360 119.070 -0.063 0.000 2.353 83 H HA -0.043 4.513 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 1.448 57.461 56.048 -0.059 0.000 1.327 83 H CB -0.367 29.358 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 -0.134 4.186 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 1.700 53.453 52.037 -0.472 0.000 0.617 84 A CB -1.025 17.151 19.000 -1.375 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.076 119.787 119.914 -0.084 0.000 2.282 85 V HA -0.328 3.793 4.120 0.000 0.000 0.249 85 V C 3.054 179.140 176.094 -0.013 0.000 1.057 85 V CA 2.253 64.620 62.300 0.111 0.000 1.032 85 V CB -1.193 30.676 31.823 0.077 0.000 0.645 85 V HN 0.648 nan 8.190 nan 0.000 0.447 86 A N -0.456 122.345 122.820 -0.032 0.000 1.969 86 A HA -0.056 4.265 4.320 0.000 0.000 0.218 86 A C 2.387 179.953 177.584 -0.031 0.000 1.169 86 A CA 1.847 53.857 52.037 -0.045 0.000 0.635 86 A CB -0.664 18.442 19.000 0.176 0.000 0.810 86 A HN 0.603 nan 8.150 nan 0.000 0.445 87 A N -0.195 122.645 122.820 0.033 0.000 1.972 87 A HA 0.182 4.502 4.320 0.000 0.000 0.219 87 A C 2.418 180.032 177.584 0.050 0.000 1.169 87 A CA 1.914 53.993 52.037 0.069 0.000 0.635 87 A CB -0.766 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 -0.158 122.680 122.820 0.031 0.000 1.872 88 A HA 0.267 4.587 4.320 0.000 0.000 0.214 88 A C 2.475 179.999 177.584 -0.100 0.000 1.187 88 A CA 1.672 53.719 52.037 0.017 0.000 0.614 88 A CB -1.011 18.023 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 1.874 53.548 52.037 -0.605 0.000 0.643 89 A CB -0.500 17.548 19.000 -1.586 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.402 119.910 120.400 -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 0.434 nan 8.370 nan 0.000 0.476 91 L N -0.023 121.236 121.223 0.060 0.000 2.191 91 L HA -0.110 4.230 4.340 0.000 0.000 0.212 91 L C 1.565 178.480 176.870 0.075 0.000 1.103 91 L CA 1.268 56.161 54.840 0.088 0.000 0.769 91 L CB -0.121 42.009 42.059 0.119 0.000 0.908 91 L HN 0.246 nan 8.230 nan 0.000 0.438 92 G N -0.660 108.167 108.800 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 0.206 45.339 45.100 0.054 0.000 0.641 92 G HN 0.374 nan 8.290 nan 0.000 0.527 93 V N -1.768 118.189 119.914 0.072 0.000 3.083 93 V HA 0.436 4.556 4.120 0.000 0.000 0.303 93 V C 1.095 177.267 176.094 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 0.959 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 0.830 5.570 4.740 0.000 0.000 0.292 97 N C -1.264 174.098 175.510 -0.247 0.000 1.108 97 N CA -0.065 52.889 53.050 -0.161 0.000 0.956 97 N CB 1.947 40.269 38.487 -0.275 0.000 1.176 97 N HN 0.576 nan 8.380 nan 0.000 0.484 98 V N 1.748 121.574 119.914 -0.147 0.000 3.077 98 V HA 0.154 4.274 4.120 0.000 0.000 0.299 98 V C -1.091 174.942 176.094 -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 -0.196 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 3.224 126.021 122.820 -0.038 0.000 1.972 100 A HA -0.161 4.159 4.320 0.000 0.000 0.219 100 A C 2.127 179.685 177.584 -0.044 0.000 1.169 100 A CA 1.536 53.544 52.037 -0.048 0.000 0.635 100 A CB -0.305 18.645 19.000 -0.084 0.000 0.810 100 A HN 0.672 nan 8.150 nan 0.000 0.446 101 S N -0.052 115.607 115.700 -0.068 0.000 2.571 101 S HA -0.013 4.457 4.470 0.000 0.000 0.245 101 S C 1.582 176.211 174.600 0.048 0.000 0.976 101 S CA 0.718 58.901 58.200 -0.029 0.000 0.954 101 S CB -0.485 62.684 63.200 -0.052 0.000 0.756 101 S HN 0.736 nan 8.310 nan 0.000 0.535 102 G N 0.871 109.680 108.800 0.014 0.000 2.985 102 G HA2 0.468 4.429 3.960 0.000 0.000 0.209 102 G HA3 0.468 4.429 3.960 0.000 0.000 0.209 102 G C 0.655 175.639 174.900 0.141 0.000 1.165 102 G CA 0.013 45.244 45.100 0.219 0.000 0.776 102 G HN 0.928 nan 8.290 nan 0.000 0.541 103 G N -1.701 107.149 108.800 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 0.855 175.778 174.900 0.038 0.000 1.277 103 G CA -0.090 45.046 45.100 0.060 0.000 0.799 103 G HN 1.014 nan 8.290 nan 0.000 0.613 104 A N 1.336 124.171 122.820 0.024 0.000 1.858 104 A HA 0.104 4.424 4.320 0.000 0.000 0.216 104 A C 1.911 179.503 177.584 0.014 0.000 1.190 104 A CA 2.106 54.148 52.037 0.010 0.000 0.617 104 A CB -0.388 18.614 19.000 0.003 0.000 0.827 104 A HN 0.963 nan 8.150 nan 0.000 0.443 109 A N 1.821 124.647 122.820 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 54.545 52.037 0.005 0.000 0.624 109 A CB -1.172 17.835 19.000 0.012 0.000 0.822 109 A HN 0.716 nan 8.150 nan 0.000 0.444 110 A N -0.238 122.591 122.820 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 2.009 54.059 52.037 0.022 0.000 0.617 110 A CB -0.608 18.420 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 -0.464 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 1.379 57.786 56.400 0.012 0.000 0.805 112 E CB -0.235 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 0.556 123.389 122.820 0.023 0.000 2.139 113 A HA -0.174 4.146 4.320 0.000 0.000 0.221 113 A C 1.993 179.685 177.584 0.180 0.000 1.159 113 A CA 1.115 53.182 52.037 0.050 0.000 0.662 113 A CB -0.408 18.592 19.000 0.001 0.000 0.796 113 A HN 0.179 nan 8.150 nan 0.000 0.463 114 L N -1.431 119.882 121.223 0.149 0.000 2.463 114 L HA -0.015 4.326 4.340 0.000 0.000 0.219 114 L C 2.222 179.254 176.870 0.270 0.000 1.088 114 L CA 0.129 55.113 54.840 0.241 0.000 0.849 114 L CB -0.154 41.946 42.059 0.069 0.000 1.012 114 L HN 0.181 nan 8.230 nan 0.000 0.468 115 V N 0.982 120.973 119.914 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 2.065 64.409 62.300 0.074 0.000 1.061 115 V CB -1.609 30.231 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 1.407 64.380 63.100 -0.211 0.000 0.783 116 P CB -0.106 31.365 31.700 -0.381 0.000 0.771 117 F N -2.264 117.683 119.950 -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 -0.904 38.098 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.368 110.262 108.800 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 1.323 176.271 174.900 0.081 0.000 1.226 118 G CA 1.303 46.456 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.752 121.191 120.400 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 1.811 58.130 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 0.347 120.803 120.400 0.093 0.000 2.340 120 D HA 0.089 4.729 4.640 0.000 0.000 0.220 120 D C -0.376 175.965 176.300 0.068 0.000 1.039 120 D CA 0.192 54.249 54.000 0.096 0.000 0.866 120 D CB 0.224 41.104 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 -0.855 51.167 52.037 -0.025 0.000 0.779 121 A CB 0.192 19.202 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 -0.671 176.479 177.300 -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 32.105 31.700 -0.179 0.000 1.074 123 L N 0.416 121.395 121.223 -0.408 0.000 2.331 123 L HA 0.192 4.532 4.340 0.000 0.000 0.278 123 L C 0.601 177.283 176.870 -0.314 0.000 1.106 123 L CA -0.597 54.002 54.840 -0.402 0.000 0.824 123 L CB 0.214 41.886 42.059 -0.645 0.000 1.142 123 L HN 0.241 nan 8.230 nan 0.000 0.443 124 L N 5.468 126.567 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.899 4.340 0.000 0.000 0.289 124 L C -0.704 176.081 176.870 -0.143 0.000 1.033 124 L CA 0.141 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 4.284 124.758 120.570 -0.161 0.000 2.689 125 I HA 0.765 4.935 4.170 0.000 0.000 0.299 125 I C -0.263 175.781 176.117 -0.122 0.000 1.059 125 I CA -0.433 60.767 61.300 -0.167 0.000 1.055 125 I CB 2.116 39.957 38.000 -0.264 0.000 1.243 125 I HN 0.642 nan 8.210 nan 0.000 0.425 126 A N 4.516 127.267 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.114 4.320 0.000 0.000 0.327 126 A C -0.744 176.757 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.073 20.031 19.000 -0.069 0.000 1.208 126 A HN 0.445 nan 8.150 nan 0.000 0.477 127 V N 3.079 122.873 119.914 -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 0.685 62.859 62.300 -0.210 0.000 1.016 127 V CB 0.605 32.163 31.823 -0.442 0.000 0.984 127 V HN 1.215 nan 8.190 nan 0.000 0.478 128 T N 3.614 118.130 114.554 -0.063 0.000 3.259 128 T HA 0.173 4.523 4.350 0.000 0.000 0.190 128 T C 0.459 175.150 174.700 -0.014 0.000 0.797 128 T CA 0.180 62.247 62.100 -0.054 0.000 2.302 128 T CB 0.063 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 2.741 122.674 119.914 0.032 0.000 2.427 129 V HA 0.423 4.543 4.120 0.000 0.000 0.286 129 V C 0.212 176.359 176.094 0.089 0.000 1.034 129 V CA -1.009 61.350 62.300 0.098 0.000 0.893 129 V CB 1.183 33.096 31.823 0.150 0.000 0.982 129 V HN 0.509 nan 8.190 nan 0.000 0.452 130 L N 3.983 125.270 121.223 0.107 0.000 2.453 130 L HA 0.085 4.426 4.340 0.000 0.000 0.272 130 L C 2.041 178.947 176.870 0.061 0.000 1.182 130 L CA 0.217 55.105 54.840 0.080 0.000 0.858 130 L CB 1.118 43.235 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.665 112.914 114.554 0.042 0.000 2.897 131 T HA -0.116 4.234 4.350 0.000 0.000 0.271 131 T C 1.080 175.799 174.700 0.032 0.000 1.084 131 T CA 0.842 62.961 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 0.608 123.446 122.820 0.029 0.000 2.032 135 A HA -0.221 4.099 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 2.466 54.516 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 0.072 115.779 115.700 0.012 0.000 2.423 136 S HA -0.157 4.313 4.470 0.000 0.000 0.231 136 S C 1.150 175.755 174.600 0.008 0.000 1.014 136 S CA 1.505 59.709 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 1.699 122.107 120.400 0.014 0.000 2.201 137 D HA 0.190 4.830 4.640 0.000 0.000 0.209 137 D C 1.773 178.081 176.300 0.012 0.000 0.961 137 D CA 0.536 54.546 54.000 0.016 0.000 0.861 137 D CB -0.297 40.519 40.800 0.027 0.000 0.997 137 D HN 0.287 nan 8.370 nan 0.000 0.486 138 L N 0.528 121.758 121.223 0.011 0.000 2.275 138 L HA -0.074 4.266 4.340 0.000 0.000 0.215 138 L C 2.233 179.083 176.870 -0.032 0.000 1.119 138 L CA 0.260 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 0.157 120.060 119.914 -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 64.160 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 0.809 177.102 176.300 -0.011 0.000 0.972 140 D CA 0.836 54.832 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 0.397 nan 8.370 nan 0.000 0.497 141 L N -0.399 120.813 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.846 4.340 0.000 0.000 0.267 141 L C 1.416 178.263 176.870 -0.039 0.000 1.033 141 L CA -1.192 53.633 54.840 -0.025 0.000 0.802 141 L CB 0.906 42.948 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 1.365 56.201 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 0.422 4.892 4.470 0.000 0.000 0.269 146 S C -2.448 172.230 174.600 0.129 0.000 1.157 146 S CA -1.045 57.198 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 -0.162 nan 4.420 nan 0.000 0.203 147 P C 1.828 179.218 177.300 0.152 0.000 1.087 147 P CA 2.764 65.945 63.100 0.135 0.000 0.952 147 P CB -0.421 31.326 31.700 0.078 0.000 0.758 148 A N -0.436 122.437 122.820 0.089 0.000 1.929 148 A HA -0.348 3.972 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 2.730 54.812 52.037 0.075 0.000 0.657 148 A CB -1.800 17.211 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.782 118.719 120.400 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 55.978 54.000 0.197 0.000 0.836 149 D CB -0.755 40.139 40.800 0.155 0.000 0.979 149 D HN 0.509 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 -0.997 37.515 38.460 0.087 0.000 0.963 150 Y HN -0.001 nan 8.280 nan 0.000 0.493 151 A N -0.077 122.830 122.820 0.145 0.000 1.927 151 A HA -0.346 3.975 4.320 0.000 0.000 0.220 151 A C 2.300 180.026 177.584 0.238 0.000 1.185 151 A CA 2.269 54.386 52.037 0.132 0.000 0.639 151 A CB -1.090 18.083 19.000 0.289 0.000 0.820 151 A HN 0.695 nan 8.150 nan 0.000 0.451 152 E N -0.674 119.776 120.200 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 1.299 57.866 56.400 0.279 0.000 0.799 152 E CB -0.155 29.816 29.700 0.453 0.000 0.748 152 E HN 0.631 nan 8.360 nan 0.000 0.449 153 R N 0.007 120.561 120.500 0.089 0.000 2.080 153 R HA -0.202 4.138 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 1.572 57.701 56.100 0.049 0.000 0.943 153 R CB -0.287 30.079 30.300 0.109 0.000 0.846 153 R HN 0.144 nan 8.270 nan 0.000 0.431 154 L N 0.880 122.004 121.223 -0.166 0.000 1.989 154 L HA -0.160 4.180 4.340 0.000 0.000 0.211 154 L C 2.660 179.427 176.870 -0.172 0.000 1.071 154 L CA 2.229 56.951 54.840 -0.197 0.000 0.749 154 L CB -1.058 40.822 42.059 -0.298 0.000 0.890 154 L HN 0.352 nan 8.230 nan 0.000 0.431 155 A N -0.702 121.986 122.820 -0.220 0.000 1.917 155 A HA -0.233 4.087 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 -1.015 17.528 19.000 -0.761 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 -0.033 4.287 4.320 0.000 0.000 0.216 156 A C 2.120 179.600 177.584 -0.172 0.000 1.186 156 A CA 1.741 53.709 52.037 -0.116 0.000 0.620 156 A CB -0.644 18.416 19.000 0.100 0.000 0.822 156 A HN 0.685 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 -0.113 4.227 4.340 0.000 0.000 0.209 157 L C 2.426 179.218 176.870 -0.131 0.000 1.083 157 L CA 2.706 57.488 54.840 -0.097 0.000 0.752 157 L CB -1.019 41.004 42.059 -0.059 0.000 0.899 157 L HN 0.393 nan 8.230 nan 0.000 0.433 158 T N -1.188 113.270 114.554 -0.159 0.000 2.821 158 T HA -0.228 4.123 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 -0.110 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 1.572 121.054 119.800 -0.529 0.000 1.975 159 Q HA -0.113 4.227 4.340 0.000 0.000 0.205 159 Q C 2.144 177.916 176.000 -0.380 0.000 0.990 159 Q CA 1.737 57.063 55.803 -0.794 0.000 0.845 159 Q CB -0.176 28.029 28.738 -0.888 0.000 0.913 159 Q HN 0.401 nan 8.270 nan 0.000 0.420 160 K N -0.575 119.674 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.126 4.320 0.000 0.000 0.210 160 K C 2.151 178.683 176.600 -0.115 0.000 1.048 160 K CA 1.527 57.727 56.287 -0.145 0.000 0.926 160 K CB -0.447 31.995 32.500 -0.097 0.000 0.714 160 K HN 0.338 nan 8.250 nan 0.000 0.448 161 C N -0.032 119.203 119.300 -0.109 0.000 2.491 161 C HA 0.075 4.535 4.460 0.000 0.000 0.277 161 C C 1.582 176.532 174.990 -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 -0.182 108.559 108.800 -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 0.518 121.717 121.223 -0.041 0.000 2.464 163 L HA 0.227 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 0.224 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 0.781 121.215 120.400 0.056 0.000 2.149 164 D HA 0.060 4.700 4.640 0.000 0.000 0.201 164 D C 0.880 177.261 176.300 0.135 0.000 0.972 164 D CA 0.878 54.919 54.000 0.069 0.000 0.835 164 D CB 0.450 41.217 40.800 -0.055 0.000 0.966 164 D HN 0.701 nan 8.370 nan 0.000 0.476 165 G N -1.019 107.772 108.800 -0.015 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 -0.606 0.000 1.307 165 G CA -0.349 44.439 45.100 -0.520 0.000 0.790 165 G HN 0.015 nan 8.290 nan 0.000 0.503 166 V N -1.380 118.077 119.914 -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 2.515 122.349 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.869 4.120 0.000 0.000 0.295 167 V C -0.240 175.854 176.094 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 33.003 31.823 -0.049 0.000 0.988 167 V HN 1.210 nan 8.190 nan 0.000 0.431 168 C N 1.873 121.190 119.300 0.028 0.000 3.293 168 C HA 0.801 5.261 4.460 0.000 0.000 0.362 168 C C 0.076 175.070 174.990 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 -0.022 115.666 115.700 -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 58.484 58.200 -0.031 0.000 1.024 169 S CB 1.022 64.202 63.200 -0.034 0.000 0.921 169 S HN 1.955 nan 8.310 nan 0.000 0.527 170 A N 3.178 125.975 122.820 -0.039 0.000 2.172 170 A HA -0.011 4.309 4.320 0.000 0.000 0.216 170 A C 1.722 179.262 177.584 -0.074 0.000 1.154 170 A CA 0.876 52.886 52.037 -0.044 0.000 0.701 170 A CB -0.447 18.542 19.000 -0.018 0.000 0.789 170 A HN 0.918 nan 8.150 nan 0.000 0.465 171 Q N -0.789 118.960 119.800 -0.085 0.000 2.387 171 Q HA 0.011 4.351 4.340 0.000 0.000 0.211 171 Q C 0.154 176.053 176.000 -0.167 0.000 0.952 171 Q CA 0.617 56.364 55.803 -0.095 0.000 0.957 171 Q CB 0.070 28.768 28.738 -0.066 0.000 1.002 171 Q HN 0.760 nan 8.270 nan 0.000 0.502 172 E N -0.963 119.076 120.200 -0.268 0.000 2.665 172 E HA 0.144 4.494 4.350 0.000 0.000 0.225 172 E C 1.131 177.427 176.600 -0.508 0.000 0.922 172 E CA 0.279 56.353 56.400 -0.544 0.000 1.242 172 E CB 0.447 29.579 29.700 -0.947 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.883 123.566 122.820 -0.228 0.000 2.234 173 A HA -0.094 4.226 4.320 0.000 0.000 0.216 173 A C 1.852 179.442 177.584 0.010 0.000 1.167 173 A CA 1.230 53.235 52.037 -0.054 0.000 0.698 173 A CB -0.351 18.635 19.000 -0.023 0.000 0.779 173 A HN 0.126 nan 8.150 nan 0.000 0.475 174 V N -1.260 118.634 119.914 -0.034 0.000 2.599 174 V HA 0.009 4.130 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 1.069 63.374 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 -0.298 120.210 120.500 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 0.054 0.000 0.865 175 R HN 0.536 nan 8.270 nan 0.000 0.447 176 F N 0.140 120.125 119.950 0.059 0.000 2.059 176 F HA -0.141 4.386 4.527 0.000 0.000 0.289 176 F C 2.399 178.312 175.800 0.187 0.000 1.128 176 F CA 0.318 58.436 58.000 0.197 0.000 1.181 176 F CB -0.218 39.001 39.000 0.365 0.000 1.012 176 F HN -0.050 nan 8.300 nan 0.000 0.473 177 K N 0.900 121.531 120.400 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 1.628 58.063 56.287 0.246 0.000 0.930 177 K CB -0.392 32.197 32.500 0.149 0.000 0.726 177 K HN 0.244 nan 8.250 nan 0.000 0.462 178 Q N -0.193 119.668 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 178 Q C 1.707 177.675 176.000 -0.054 0.000 0.982 178 Q CA 2.292 58.109 55.803 0.023 0.000 0.839 178 Q CB -0.579 28.164 28.738 0.009 0.000 0.904 178 Q HN 0.077 nan 8.270 nan 0.000 0.427 179 V N 0.259 120.053 119.914 -0.199 0.000 2.867 179 V HA -0.112 4.008 4.120 0.000 0.000 0.260 179 V C 1.130 176.873 176.094 -0.586 0.000 1.099 179 V CA 1.445 63.460 62.300 -0.474 0.000 1.122 179 V CB -0.673 30.684 31.823 -0.777 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 -0.000 58.045 58.000 0.075 0.000 1.224 180 F CB -0.115 39.015 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 0.274 175.281 174.900 0.178 0.000 1.389 181 G CA -0.560 44.635 45.100 0.158 0.000 0.845 181 G HN 0.008 nan 8.290 nan 0.000 0.572 182 Q N -0.002 119.868 119.800 0.117 0.000 2.439 182 Q HA -0.052 4.288 4.340 0.000 0.000 0.211 182 Q C 2.295 178.362 176.000 0.111 0.000 0.978 182 Q CA 1.747 57.609 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 0.137 120.418 120.200 0.134 0.000 2.016 183 E HA -0.038 4.312 4.350 0.000 0.000 0.190 183 E C 0.293 177.018 176.600 0.209 0.000 0.985 183 E CA 0.053 56.535 56.400 0.137 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 6.707 127.076 120.400 -0.052 0.000 2.436 185 K HA 0.226 4.546 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 -0.004 56.226 56.287 -0.096 0.000 0.980 185 K CB 0.935 33.422 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 -0.754 176.123 176.870 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 1.507 121.406 119.914 -0.025 0.000 2.407 187 V HA 0.436 4.556 4.120 0.000 0.000 0.291 187 V C -0.044 176.068 176.094 0.031 0.000 1.018 187 V CA -0.438 61.878 62.300 0.027 0.000 0.842 187 V CB 2.137 33.909 31.823 -0.086 0.000 0.996 187 V HN 0.859 nan 8.190 nan 0.000 0.426 188 T N 4.436 119.026 114.554 0.059 0.000 2.786 188 T HA 0.753 5.103 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 71.308 68.868 0.026 0.000 0.934 188 T HN 0.398 nan 8.240 nan 0.000 0.440 189 P HA 0.673 nan 4.420 nan 0.000 0.328 189 P C 0.507 177.827 177.300 0.033 0.000 1.288 189 P CA -0.296 62.836 63.100 0.053 0.000 0.786 189 P CB 0.396 32.129 31.700 0.056 0.000 1.388 190 G N -0.393 108.424 108.800 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 -0.460 174.449 174.900 0.016 0.000 1.079 190 G CA -0.395 44.715 45.100 0.018 0.000 1.026 190 G HN 0.343 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 0.294 176.421 176.117 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 7.709 128.217 120.500 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 -1.740 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 -0.438 62.670 63.100 0.013 0.000 1.001 193 P CB 0.474 32.185 31.700 0.018 0.000 1.332 194 Q N 2.203 122.008 119.800 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 1.682 110.485 108.800 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 1.119 nan 8.290 nan 0.000 0.502 196 S N -0.889 114.812 115.700 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 64.593 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 0.310 4.660 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 0.550 56.946 56.400 -0.006 0.000 0.927 197 E CB 0.872 30.566 29.700 -0.010 0.000 0.934 197 E HN 0.649 nan 8.360 nan 0.000 0.459 198 A N 3.981 126.798 122.820 -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 53.346 52.037 -0.003 0.000 0.609 198 A CB -1.072 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 0.246 109.042 108.800 -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 45.876 45.100 -0.008 0.000 0.951 199 G HN 0.854 nan 8.290 nan 0.000 0.559 200 D N 1.130 121.528 120.400 -0.003 0.000 2.371 200 D HA 0.092 4.732 4.640 0.000 0.000 0.221 200 D C 1.182 177.487 176.300 0.007 0.000 0.986 200 D CA 1.058 55.059 54.000 0.002 0.000 0.899 200 D CB -0.093 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 0.089 119.892 119.800 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 0.209 56.016 55.803 0.008 0.000 0.888 201 Q CB 0.918 29.659 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 0.127 56.233 56.100 0.011 0.000 1.119 202 R CB -0.266 30.044 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 0.190 4.530 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 -0.866 29.433 30.300 -0.000 0.000 1.301 203 R HN 0.205 nan 8.270 nan 0.000 0.703 207 P HA -0.196 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 1.649 64.759 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 0.247 120.452 120.200 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 1.566 57.968 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 0.850 120.649 119.800 -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 1.684 57.485 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 0.252 nan 8.270 nan 0.000 0.440 210 A N 1.869 124.688 122.820 -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 1.171 53.207 52.037 -0.002 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 0.560 121.781 121.223 -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 2.431 57.265 54.840 -0.011 0.000 0.773 211 L CB -0.820 41.233 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 -0.092 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 59.306 58.200 -0.006 0.000 0.996 212 S CB -0.747 62.450 63.200 -0.006 0.000 0.882 212 S HN 0.685 nan 8.310 nan 0.000 0.445 213 A N 0.482 123.298 122.820 -0.007 0.000 2.076 213 A HA 0.278 4.598 4.320 0.000 0.000 0.220 213 A C 1.806 179.393 177.584 0.004 0.000 1.160 213 A CA 1.583 53.616 52.037 -0.006 0.000 0.653 213 A CB -0.922 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 -1.844 106.956 108.800 0.001 0.000 2.154 214 G HA2 -0.021 3.940 3.960 0.000 0.000 0.186 214 G HA3 -0.021 3.940 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 45.424 45.100 0.004 0.000 0.664 214 G HN 1.812 nan 8.290 nan 0.000 0.513 215 V N -0.757 119.156 119.914 -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 1.470 63.771 62.300 0.002 0.000 1.199 215 V CB 0.761 32.592 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 40.745 40.800 -0.027 0.000 0.974 216 D HN 0.773 nan 8.370 nan 0.000 0.469 220 I N 3.765 124.381 120.570 0.077 0.000 2.339 220 I HA 0.731 4.902 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 1.702 39.737 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 0.963 121.426 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.309 4.340 0.000 0.000 0.235 222 R C -0.018 176.254 176.300 -0.047 0.000 1.131 222 R CA 1.610 57.664 56.100 -0.077 0.000 0.960 222 R CB -1.023 29.236 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 1.101 178.411 177.300 0.016 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 -1.311 118.614 119.914 0.018 0.000 2.599 224 V HA -0.106 4.014 4.120 0.000 0.000 0.245 224 V C 2.321 178.438 176.094 0.038 0.000 1.046 224 V CA 2.289 64.627 62.300 0.064 0.000 1.065 224 V CB -1.466 30.418 31.823 0.101 0.000 0.703 224 V HN 0.263 nan 8.190 nan 0.000 0.464 225 T N -2.672 111.835 114.554 -0.078 0.000 3.054 225 T HA -0.022 4.328 4.350 0.000 0.000 0.259 225 T C 1.296 175.921 174.700 -0.126 0.000 1.092 225 T CA 0.469 62.473 62.100 -0.160 0.000 1.121 225 T CB -0.045 68.605 68.868 -0.363 0.000 0.912 225 T HN 0.424 nan 8.240 nan 0.000 0.489 226 Q N 2.072 121.818 119.800 -0.090 0.000 2.268 226 Q HA 0.315 4.655 4.340 0.000 0.000 0.289 226 Q C -0.448 175.540 176.000 -0.021 0.000 0.893 226 Q CA -0.433 55.328 55.803 -0.069 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 -1.869 113.836 115.700 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 2.720 122.657 119.914 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 1.340 63.668 62.300 0.046 0.000 1.254 228 V CB -0.233 31.610 31.823 0.033 0.000 0.901 228 V HN 1.283 nan 8.190 nan 0.000 0.503 229 D N 5.651 126.093 120.400 0.069 0.000 3.142 229 D HA -0.130 4.510 4.640 0.000 0.000 0.221 229 D C -1.338 175.020 176.300 0.096 0.000 1.193 229 D CA 0.845 54.888 54.000 0.072 0.000 0.900 229 D CB 0.101 40.928 40.800 0.045 0.000 0.886 229 D HN 0.603 nan 8.370 nan 0.000 0.399 230 P HA -0.139 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 1.624 64.870 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 0.237 123.107 122.820 0.083 0.000 1.927 231 A HA -0.294 4.026 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 2.559 54.557 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 -0.588 119.230 119.800 0.030 0.000 1.993 232 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 232 Q C 2.117 178.145 176.000 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 27.778 28.738 0.031 0.000 0.902 232 Q HN 0.618 nan 8.270 nan 0.000 0.423 233 T N 1.629 116.225 114.554 0.069 0.000 2.822 233 T HA -0.161 4.189 4.350 0.000 0.000 0.270 233 T C 1.543 176.293 174.700 0.083 0.000 1.064 233 T CA 1.110 63.254 62.100 0.074 0.000 1.131 233 T CB -0.243 68.677 68.868 0.088 0.000 0.858 233 T HN 0.203 nan 8.240 nan 0.000 0.483 234 L N 1.102 122.387 121.223 0.104 0.000 2.007 234 L HA -0.028 4.312 4.340 0.000 0.000 0.205 234 L C 2.570 179.477 176.870 0.062 0.000 1.073 234 L CA 1.820 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 -0.176 120.248 120.400 0.039 0.000 2.074 235 K HA -0.234 4.086 4.320 0.000 0.000 0.209 235 K C 1.891 178.505 176.600 0.024 0.000 1.048 235 K CA 1.585 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 0.429 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 2.102 179.703 177.584 0.027 0.000 1.207 236 A CA 1.953 54.005 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 0.203 120.795 120.570 0.037 0.000 2.300 237 I HA -0.342 3.828 4.170 0.000 0.000 0.252 237 I C 2.228 178.363 176.117 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 54.839 53.050 0.022 0.000 0.847 238 N CB -0.432 38.067 38.487 0.020 0.000 1.038 238 N HN 0.340 nan 8.380 nan 0.000 0.427 239 A N 1.228 124.054 122.820 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 54.480 52.037 0.006 0.000 0.638 239 A CB -1.050 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 -0.267 115.439 115.700 0.010 0.000 2.413 240 S HA -0.162 4.308 4.470 0.000 0.000 0.237 240 S C 1.036 175.639 174.600 0.007 0.000 1.044 240 S CA 1.460 59.666 58.200 0.009 0.000 1.024 240 S CB -0.494 62.714 63.200 0.014 0.000 0.829 240 S HN 0.485 nan 8.310 nan 0.000 0.475 241 L N 1.551 122.778 121.223 0.007 0.000 3.035 241 L HA 0.312 4.652 4.340 0.000 0.000 0.232 241 L C 0.335 177.203 176.870 -0.003 0.000 1.341 241 L CA -0.096 54.745 54.840 0.002 0.000 1.177 241 L CB -0.413 41.648 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