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_L 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 70.916 68.868 -0.085 0.000 1.180 13 T HN 0.662 nan 8.240 nan 0.000 0.566 14 N N -0.488 118.188 118.700 -0.040 0.000 2.360 14 N HA 0.148 4.888 4.740 0.000 0.000 0.211 14 N C 0.428 175.916 175.510 -0.036 0.000 1.147 14 N CA -0.025 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.780 39.248 38.487 -0.031 0.000 1.206 14 N HN 0.635 nan 8.380 nan 0.000 0.478 15 S N 2.994 118.682 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.586 4.470 0.000 0.000 0.286 15 S C -1.698 172.899 174.600 -0.005 0.000 1.314 15 S CA -0.808 57.387 58.200 -0.008 0.000 1.062 15 S CB 0.909 64.120 63.200 0.018 0.000 0.865 15 S HN 0.102 nan 8.310 nan 0.000 0.498 16 P HA 0.131 nan 4.420 nan 0.000 0.255 16 P C -0.486 176.878 177.300 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 1.065 121.040 119.914 0.102 0.000 2.407 17 V HA 0.208 4.329 4.120 0.000 0.000 0.278 17 V C 0.339 176.519 176.094 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 33.915 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 0.407 4.527 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 1.842 33.794 31.823 0.216 0.000 0.992 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 V N 3.988 123.982 119.914 0.134 0.000 2.432 19 V HA 0.548 4.668 4.120 0.000 0.000 0.275 19 V C 0.849 176.979 176.094 0.060 0.000 1.043 19 V CA -0.418 61.938 62.300 0.093 0.000 0.925 19 V CB 1.568 33.453 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 0.438 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 0.029 0.000 0.858 20 A CB -0.448 18.561 19.000 0.016 0.000 1.117 20 A HN 0.860 nan 8.150 nan 0.000 0.521 21 L N 3.404 124.669 121.223 0.069 0.000 2.395 21 L HA 0.139 4.479 4.340 0.000 0.000 0.268 21 L C -0.499 176.516 176.870 0.242 0.000 1.223 21 L CA -0.221 54.724 54.840 0.175 0.000 1.093 21 L CB -0.180 41.967 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 0.179 4.819 4.640 0.000 0.000 0.288 22 D C -0.353 175.998 176.300 0.086 0.000 1.346 22 D CA -0.093 53.969 54.000 0.103 0.000 0.934 22 D CB 0.013 40.818 40.800 0.007 0.000 1.042 22 D HN 0.117 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 0.820 39.273 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 0.198 4.754 4.556 0.000 0.000 0.282 24 H C -0.680 174.760 175.328 0.188 0.000 1.023 24 H CA -0.081 56.046 56.048 0.132 0.000 1.169 24 H CB 0.031 29.827 29.762 0.057 0.000 1.454 24 H HN 0.605 nan 8.280 nan 0.000 0.556 25 N N -0.576 118.264 118.700 0.233 0.000 2.369 25 N HA 0.152 4.892 4.740 0.000 0.000 0.287 25 N C 0.502 175.911 175.510 -0.169 0.000 1.067 25 N CA -0.618 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 0.299 176.387 176.300 -0.354 0.000 1.134 26 R CA 1.807 57.425 56.100 -0.805 0.000 0.952 26 R CB -0.032 29.646 30.300 -1.036 0.000 0.850 26 R HN 0.688 nan 8.270 nan 0.000 0.433 27 D N 0.405 120.683 120.400 -0.204 0.000 2.084 27 D HA -0.187 4.453 4.640 0.000 0.000 0.194 27 D C 1.528 177.781 176.300 -0.078 0.000 0.990 27 D CA 1.111 55.049 54.000 -0.103 0.000 0.826 27 D CB -0.523 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 0.597 120.980 120.400 -0.027 0.000 2.157 28 D HA -0.203 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 1.700 55.745 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 0.438 122.986 122.820 -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 0.751 52.187 52.037 -1.002 0.000 0.611 29 A CB -0.860 17.643 19.000 -0.828 0.000 0.832 29 A HN 0.305 nan 8.150 nan 0.000 0.442 30 L N -0.560 120.567 121.223 -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 -0.038 0.000 1.100 30 L CA 0.772 55.576 54.840 -0.060 0.000 0.765 30 L CB -0.551 41.490 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 1.852 53.900 52.037 0.019 0.000 0.621 31 A CB -1.107 17.926 19.000 0.055 0.000 0.841 31 A HN 0.400 nan 8.150 nan 0.000 0.446 32 F N 1.069 120.980 119.950 -0.064 0.000 2.085 32 F HA -0.272 4.255 4.527 0.000 0.000 0.299 32 F C 2.179 177.951 175.800 -0.048 0.000 1.096 32 F CA 2.459 60.445 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 0.096 0.000 2.282 33 V HA -0.368 3.753 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 -0.163 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 1.180 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 0.322 120.643 120.400 -0.130 0.000 2.147 35 K HA -0.026 4.294 4.320 0.000 0.000 0.205 35 K C 1.614 178.108 176.600 -0.176 0.000 1.049 35 K CA 0.537 56.729 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 -2.671 117.770 120.570 -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 -0.940 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 0.227 120.662 120.400 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 1.394 178.535 177.300 -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 -0.049 120.321 120.500 -0.217 0.000 2.204 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 1.172 39 R CA 2.319 58.346 56.100 -0.121 0.000 0.994 39 R CB -1.037 29.200 30.300 -0.106 0.000 0.874 39 R HN 0.265 nan 8.270 nan 0.000 0.462 40 D N -0.260 120.114 120.400 -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 -1.524 117.831 119.300 0.091 0.000 3.211 41 C HA 0.610 5.070 4.460 0.000 0.000 0.350 41 C C -1.100 173.980 174.990 0.151 0.000 1.413 41 C CA -1.345 57.742 59.018 0.115 0.000 1.203 41 C CB 1.844 29.681 27.740 0.161 0.000 1.506 41 C HN -0.022 nan 8.230 nan 0.000 0.448 42 R N 0.348 120.902 120.500 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 -0.612 55.509 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 1.539 122.808 121.223 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 54.253 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 2.627 123.099 120.400 0.122 0.000 2.507 44 K HA 0.482 4.802 4.320 0.000 0.000 0.253 44 K C -1.484 175.128 176.600 0.020 0.000 0.969 44 K CA -0.501 55.851 56.287 0.108 0.000 0.908 44 K CB 1.578 34.167 32.500 0.149 0.000 1.127 44 K HN 0.376 nan 8.250 nan 0.000 0.437 45 V N 3.253 123.181 119.914 0.022 0.000 2.546 45 V HA 0.547 4.668 4.120 0.000 0.000 0.284 45 V C 0.829 176.896 176.094 -0.045 0.000 1.050 45 V CA -0.129 62.230 62.300 0.098 0.000 0.981 45 V CB 1.289 33.265 31.823 0.255 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.692 111.496 108.800 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 0.282 175.190 174.900 0.012 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 -0.093 120.292 120.400 -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 1.691 57.996 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 68.689 68.868 -0.043 0.000 0.878 51 T HN 0.233 nan 8.240 nan 0.000 0.509 52 L N -1.428 119.477 121.223 -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 0.785 54.985 54.840 -1.068 0.000 0.820 52 L CB 0.147 41.251 42.059 -1.591 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.572 119.212 119.950 -0.277 0.000 2.729 53 F HA 0.457 4.985 4.527 0.000 0.000 0.315 53 F C 1.414 177.034 175.800 -0.301 0.000 1.102 53 F CA -0.063 57.782 58.000 -0.258 0.000 1.204 53 F CB 0.022 38.837 39.000 -0.307 0.000 1.052 53 F HN 0.046 nan 8.300 nan 0.000 0.551 54 G N 2.647 111.139 108.800 -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 -1.557 172.815 174.900 -0.881 0.000 1.333 54 G CA -0.118 44.440 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 1.419 178.751 177.300 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 1.611 57.450 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 0.943 58.939 58.000 -0.007 0.000 1.360 57 F CB -0.124 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 0.873 120.819 119.914 0.054 0.000 2.515 58 V HA -0.229 3.891 4.120 0.000 0.000 0.250 58 V C 2.439 178.504 176.094 -0.047 0.000 1.058 58 V CA 1.828 64.128 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 -0.069 120.427 120.500 -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 1.413 57.512 56.100 -0.002 0.000 0.970 59 R CB -0.269 30.046 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 2.098 178.592 176.600 -0.177 0.000 0.991 60 E CA 1.118 57.437 56.400 -0.136 0.000 0.799 60 E CB -0.133 29.468 29.700 -0.165 0.000 0.748 60 E HN 0.278 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 1.147 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 -0.698 119.090 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.148 4.340 0.000 0.000 0.199 62 Q C 2.205 178.232 176.000 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 0.309 nan 8.270 nan 0.000 0.453 63 Q N 0.870 120.681 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 63 Q C 1.203 177.221 176.000 0.029 0.000 0.976 63 Q CA 1.386 57.199 55.803 0.015 0.000 0.858 63 Q CB 0.180 28.918 28.738 0.000 0.000 0.907 63 Q HN 0.179 nan 8.270 nan 0.000 0.433 64 R N -1.642 118.899 120.500 0.068 0.000 2.313 64 R HA 0.164 4.504 4.340 0.000 0.000 0.199 64 R C 0.968 177.310 176.300 0.070 0.000 0.958 64 R CA 0.597 56.764 56.100 0.112 0.000 1.047 64 R CB 0.276 30.720 30.300 0.239 0.000 0.955 64 R HN 0.399 nan 8.270 nan 0.000 0.481 65 G N 0.479 109.309 108.800 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 44.745 45.100 -0.054 0.000 0.627 65 G HN 0.187 nan 8.290 nan 0.000 0.522 66 F N 1.732 121.642 119.950 -0.067 0.000 2.440 66 F HA 0.507 5.034 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 1.760 122.195 120.400 0.059 0.000 2.280 67 D HA 0.312 4.952 4.640 0.000 0.000 0.243 67 D C -0.189 176.149 176.300 0.062 0.000 1.129 67 D CA -0.075 53.883 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 2.099 122.793 120.570 0.207 0.000 2.498 68 I HA 0.318 4.489 4.170 0.000 0.000 0.301 68 I C -0.152 176.228 176.117 0.439 0.000 0.984 68 I CA -0.917 60.528 61.300 0.243 0.000 1.204 68 I CB 0.806 38.901 38.000 0.157 0.000 1.362 68 I HN 0.213 nan 8.210 nan 0.000 0.471 69 F N 7.281 127.352 119.950 0.201 0.000 2.366 69 F HA 0.426 4.953 4.527 0.000 0.000 0.366 69 F C -0.878 174.934 175.800 0.020 0.000 1.096 69 F CA -1.786 56.305 58.000 0.152 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 6.243 127.504 121.223 0.064 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 -0.052 41.895 42.059 -0.186 0.000 1.207 70 L HN 0.648 nan 8.230 nan 0.000 0.454 71 D N 4.641 124.578 120.400 -0.772 0.000 2.493 71 D HA 0.225 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 0.227 40.402 40.800 -1.041 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.147 123.007 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.583 4.340 0.000 0.000 0.242 72 L C 0.629 177.258 176.870 -0.402 0.000 1.136 72 L CA -0.441 54.092 54.840 -0.512 0.000 0.933 72 L CB -0.048 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 1.460 121.597 120.400 -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 0.369 56.508 56.287 -0.246 0.000 0.701 73 K CB -1.757 30.616 32.500 -0.211 0.000 1.523 73 K HN 0.170 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 0.285 58.343 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 0.351 nan 8.300 nan 0.000 0.581 75 H N 2.666 121.904 119.070 0.280 0.000 2.734 75 H HA 0.166 4.723 4.556 0.000 0.000 0.247 75 H C -1.273 174.110 175.328 0.092 0.000 1.415 75 H CA -0.661 55.489 56.048 0.170 0.000 1.514 75 H CB 0.136 29.962 29.762 0.108 0.000 1.841 75 H HN 0.682 nan 8.280 nan 0.000 0.609 76 D N 1.635 122.129 120.400 0.157 0.000 2.846 76 D HA 0.234 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 2.049 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 -1.146 119.430 120.570 0.011 0.000 2.638 77 I HA 0.251 4.422 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 -1.439 59.872 61.300 0.019 0.000 1.397 77 I CB 0.651 38.655 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 1.265 178.592 177.300 0.045 0.000 1.158 78 P CA 1.778 64.902 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 1.546 177.155 175.510 0.166 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 1.242 115.837 114.554 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 1.471 63.578 62.100 0.012 0.000 1.148 80 T CB -0.567 68.277 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 4.248 4.320 0.000 0.000 0.218 81 A C 2.702 180.243 177.584 -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 -1.605 121.197 122.820 -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 1.801 53.796 52.037 -0.071 0.000 0.627 82 A CB -1.028 17.912 19.000 -0.100 0.000 0.818 82 A HN 0.730 nan 8.150 nan 0.000 0.445 83 H N -0.671 118.361 119.070 -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 1.447 57.460 56.048 -0.059 0.000 1.327 83 H CB -0.366 29.359 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 4.186 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 53.454 52.037 -0.471 0.000 0.617 84 A CB -1.025 17.151 19.000 -1.374 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 -0.327 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 64.619 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 -0.456 122.345 122.820 -0.032 0.000 1.969 86 A HA -0.055 4.265 4.320 0.000 0.000 0.218 86 A C 2.388 179.953 177.584 -0.032 0.000 1.169 86 A CA 1.846 53.857 52.037 -0.045 0.000 0.635 86 A CB -0.663 18.442 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 0.181 4.501 4.320 0.000 0.000 0.219 87 A C 2.419 180.033 177.584 0.050 0.000 1.169 87 A CA 1.916 53.995 52.037 0.069 0.000 0.635 87 A CB -0.768 18.279 19.000 0.077 0.000 0.810 87 A HN 0.949 nan 8.150 nan 0.000 0.446 88 A N -0.159 122.679 122.820 0.031 0.000 1.872 88 A HA 0.267 4.587 4.320 0.000 0.000 0.214 88 A C 2.476 179.999 177.584 -0.100 0.000 1.187 88 A CA 1.673 53.721 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 -0.136 122.506 122.820 -0.297 0.000 2.024 89 A HA -0.208 4.112 4.320 0.000 0.000 0.220 89 A C 1.735 179.091 177.584 -0.381 0.000 1.164 89 A CA 1.876 53.549 52.037 -0.605 0.000 0.643 89 A CB -0.501 17.549 19.000 -1.584 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.403 119.910 120.400 -0.145 0.000 2.149 90 D HA -0.051 4.589 4.640 0.000 0.000 0.201 90 D C 1.870 178.215 176.300 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 -0.022 121.236 121.223 0.060 0.000 2.191 91 L HA -0.110 4.230 4.340 0.000 0.000 0.212 91 L C 1.566 178.480 176.870 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 42.009 42.059 0.119 0.000 0.908 91 L HN 0.246 nan 8.230 nan 0.000 0.438 92 G N -0.661 108.166 108.800 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 0.416 175.359 174.900 0.072 0.000 0.982 92 G CA 0.206 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 -1.770 118.187 119.914 0.072 0.000 3.083 93 V HA 0.437 4.557 4.120 0.000 0.000 0.303 93 V C 1.096 177.268 176.094 0.129 0.000 1.151 93 V CA 0.147 62.518 62.300 0.119 0.000 1.275 93 V CB 0.535 32.417 31.823 0.097 0.000 0.950 93 V HN 0.958 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 -0.064 52.889 53.050 -0.161 0.000 0.956 97 N CB 1.946 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 1.752 121.577 119.914 -0.147 0.000 3.077 98 V HA 0.154 4.274 4.120 0.000 0.000 0.299 98 V C -1.091 174.941 176.094 -0.103 0.000 1.276 98 V CA -0.751 61.526 62.300 -0.039 0.000 0.993 98 V CB 2.137 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 3.051 122.081 119.070 -0.067 0.000 2.668 99 H HA 0.406 4.962 4.556 0.000 0.000 0.303 99 H C 0.934 176.151 175.328 -0.186 0.000 1.074 99 H CA 0.570 56.500 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 0.851 nan 8.280 nan 0.000 0.482 100 A N 3.223 126.020 122.820 -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 1.535 53.543 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 -0.051 115.608 115.700 -0.068 0.000 2.571 101 S HA -0.014 4.457 4.470 0.000 0.000 0.245 101 S C 1.582 176.211 174.600 0.049 0.000 0.976 101 S CA 0.720 58.903 58.200 -0.028 0.000 0.954 101 S CB -0.486 62.683 63.200 -0.052 0.000 0.756 101 S HN 0.736 nan 8.310 nan 0.000 0.535 102 G N 0.869 109.678 108.800 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 0.655 175.639 174.900 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 1.337 124.171 122.820 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 54.149 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 1.823 124.648 122.820 0.009 0.000 1.883 109 A HA 0.277 4.598 4.320 0.000 0.000 0.217 109 A C 2.492 180.078 177.584 0.003 0.000 1.186 109 A CA 2.507 54.548 52.037 0.005 0.000 0.624 109 A CB -1.173 17.834 19.000 0.012 0.000 0.822 109 A HN 0.717 nan 8.150 nan 0.000 0.444 110 A N -0.241 122.588 122.820 0.015 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 0.014 0.000 1.190 110 A CA 2.009 54.059 52.037 0.021 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 2.262 58.365 56.100 0.005 0.000 0.935 111 R CB -0.465 29.833 30.300 -0.004 0.000 0.853 111 R HN 0.672 nan 8.270 nan 0.000 0.433 112 E N -0.225 119.981 120.200 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 -0.236 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 0.556 123.390 122.820 0.023 0.000 2.139 113 A HA -0.174 4.146 4.320 0.000 0.000 0.221 113 A C 1.994 179.686 177.584 0.180 0.000 1.159 113 A CA 1.116 53.182 52.037 0.050 0.000 0.662 113 A CB -0.409 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 -1.429 119.883 121.223 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 -0.155 41.945 42.059 0.069 0.000 1.012 114 L HN 0.181 nan 8.230 nan 0.000 0.468 115 V N 0.980 120.972 119.914 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 -1.608 30.232 31.823 0.028 0.000 0.656 115 V HN 0.367 nan 8.190 nan 0.000 0.455 116 P HA -0.102 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 1.405 64.379 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 -2.261 117.686 119.950 -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 -0.907 38.096 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 1.323 176.272 174.900 0.081 0.000 1.226 118 G CA 1.304 46.458 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.750 121.189 120.400 0.066 0.000 2.288 119 K HA 0.061 4.381 4.320 0.000 0.000 0.201 119 K C 1.744 178.382 176.600 0.063 0.000 1.048 119 K CA 1.812 58.132 56.287 0.054 0.000 0.956 119 K CB -0.133 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 0.346 120.801 120.400 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 41.104 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 -0.856 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 0.267 nan 4.420 nan 0.000 0.275 122 P C -0.670 176.480 177.300 -0.251 0.000 1.266 122 P CA -0.387 62.592 63.100 -0.202 0.000 0.793 122 P CB 0.511 32.104 31.700 -0.179 0.000 1.074 123 L N 0.414 121.393 121.223 -0.408 0.000 2.331 123 L HA 0.192 4.532 4.340 0.000 0.000 0.278 123 L C 0.603 177.284 176.870 -0.314 0.000 1.106 123 L CA -0.596 54.003 54.840 -0.402 0.000 0.824 123 L CB 0.211 41.883 42.059 -0.645 0.000 1.142 123 L HN 0.241 nan 8.230 nan 0.000 0.443 124 L N 5.463 126.562 121.223 -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 0.141 54.895 54.840 -0.145 0.000 0.814 124 L CB 0.819 42.830 42.059 -0.080 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.423 125 I N 4.284 124.757 120.570 -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 -0.434 60.766 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 4.517 127.268 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.114 4.320 0.000 0.000 0.327 126 A C -0.743 176.757 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.072 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 3.079 122.873 119.914 -0.200 0.000 2.488 127 V HA 0.236 4.356 4.120 0.000 0.000 0.277 127 V C 1.540 177.560 176.094 -0.123 0.000 1.046 127 V CA 0.685 62.859 62.300 -0.210 0.000 0.986 127 V CB 0.607 32.165 31.823 -0.442 0.000 0.989 127 V HN 1.215 nan 8.190 nan 0.000 0.475 128 T N 3.613 118.129 114.554 -0.063 0.000 3.259 128 T HA 0.173 4.524 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 2.736 122.669 119.914 0.032 0.000 2.427 129 V HA 0.424 4.544 4.120 0.000 0.000 0.286 129 V C 0.211 176.358 176.094 0.089 0.000 1.034 129 V CA -1.009 61.350 62.300 0.099 0.000 0.893 129 V CB 1.184 33.097 31.823 0.150 0.000 0.982 129 V HN 0.510 nan 8.190 nan 0.000 0.452 130 L N 3.981 125.267 121.223 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 0.215 55.103 54.840 0.080 0.000 0.858 130 L CB 1.122 43.239 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.664 112.916 114.554 0.042 0.000 2.869 131 T HA -0.117 4.234 4.350 0.000 0.000 0.270 131 T C 1.080 175.799 174.700 0.032 0.000 1.082 131 T CA 0.844 62.963 62.100 0.032 0.000 1.123 131 T CB -0.240 68.642 68.868 0.023 0.000 0.856 131 T HN 0.688 nan 8.240 nan 0.000 0.499 135 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 1.942 179.532 177.584 0.011 0.000 1.165 135 A CA 2.468 54.518 52.037 0.021 0.000 0.645 135 A CB -0.813 18.198 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 1.150 175.755 174.600 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 1.698 122.107 120.400 0.014 0.000 2.201 137 D HA 0.190 4.830 4.640 0.000 0.000 0.209 137 D C 1.774 178.081 176.300 0.012 0.000 0.961 137 D CA 0.536 54.545 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 0.527 121.757 121.223 0.011 0.000 2.265 138 L HA -0.075 4.265 4.340 0.000 0.000 0.215 138 L C 2.234 179.085 176.870 -0.032 0.000 1.117 138 L CA 0.262 55.094 54.840 -0.013 0.000 0.782 138 L CB -0.186 41.858 42.059 -0.024 0.000 0.914 138 L HN 0.027 nan 8.230 nan 0.000 0.441 139 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 1.898 177.982 176.094 -0.018 0.000 1.051 139 V CA 1.874 64.162 62.300 -0.020 0.000 1.048 139 V CB -0.254 31.562 31.823 -0.011 0.000 0.666 139 V HN 0.463 nan 8.190 nan 0.000 0.456 140 D N 0.168 120.562 120.400 -0.010 0.000 2.311 140 D HA -0.046 4.594 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 -0.113 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 -0.398 120.814 121.223 -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 -1.191 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.903 42.946 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 -0.968 41.088 42.059 -0.006 0.000 1.395 145 L HN 0.800 nan 8.230 nan 0.000 0.421 146 S N -2.930 112.808 115.700 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 1.687 64.923 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 -0.438 122.435 122.820 0.089 0.000 1.929 148 A HA -0.348 3.972 4.320 0.000 0.000 0.221 148 A C 2.056 179.744 177.584 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 -0.753 40.140 40.800 0.155 0.000 0.979 149 D HN 0.510 nan 8.370 nan 0.000 0.447 150 Y N 1.878 122.248 120.300 0.117 0.000 2.040 150 Y HA -0.315 4.235 4.550 0.000 0.000 0.275 150 Y C 2.360 178.353 175.900 0.156 0.000 1.171 150 Y CA 1.681 59.849 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 -0.002 nan 8.280 nan 0.000 0.493 151 A N -0.074 122.833 122.820 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 0.238 0.000 1.185 151 A CA 2.271 54.388 52.037 0.132 0.000 0.639 151 A CB -1.091 18.082 19.000 0.289 0.000 0.820 151 A HN 0.695 nan 8.150 nan 0.000 0.451 152 E N -0.675 119.775 120.200 0.417 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 57.867 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 0.007 120.561 120.500 0.089 0.000 2.080 153 R HA -0.202 4.138 4.340 0.000 0.000 0.236 153 R C 2.326 178.596 176.300 -0.051 0.000 1.137 153 R CA 1.575 57.704 56.100 0.049 0.000 0.943 153 R CB -0.288 30.077 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 -0.161 4.179 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 2.231 56.953 54.840 -0.197 0.000 0.749 154 L CB -1.059 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 -0.705 121.983 122.820 -0.220 0.000 1.917 155 A HA -0.233 4.087 4.320 0.000 0.000 0.219 155 A C 2.500 179.791 177.584 -0.489 0.000 1.182 155 A CA 2.180 53.992 52.037 -0.376 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 -0.173 0.000 1.186 156 A CA 1.740 53.707 52.037 -0.117 0.000 0.620 156 A CB -0.643 18.416 19.000 0.099 0.000 0.822 156 A HN 0.685 nan 8.150 nan 0.000 0.443 157 L N -0.043 121.107 121.223 -0.121 0.000 2.083 157 L HA -0.113 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 41.006 42.059 -0.059 0.000 0.899 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 T N -1.187 113.271 114.554 -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 -0.110 68.750 68.868 -0.013 0.000 0.871 158 T HN 0.419 nan 8.240 nan 0.000 0.454 159 Q N 1.573 121.055 119.800 -0.529 0.000 1.975 159 Q HA -0.114 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 57.064 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 -0.574 119.675 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.126 4.320 0.000 0.000 0.210 160 K C 2.152 178.683 176.600 -0.115 0.000 1.048 160 K CA 1.528 57.727 56.287 -0.145 0.000 0.926 160 K CB -0.448 31.994 32.500 -0.097 0.000 0.714 160 K HN 0.338 nan 8.250 nan 0.000 0.448 161 C N -0.033 119.202 119.300 -0.109 0.000 2.491 161 C HA 0.075 4.535 4.460 0.000 0.000 0.277 161 C C 1.584 176.533 174.990 -0.068 0.000 1.455 161 C CA 0.564 59.539 59.018 -0.071 0.000 1.758 161 C CB -1.271 26.438 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.187 108.554 108.800 -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 0.037 174.906 174.900 -0.051 0.000 0.984 162 G CA -0.366 44.688 45.100 -0.078 0.000 0.660 162 G HN 0.436 nan 8.290 nan 0.000 0.525 163 L N 0.522 121.721 121.223 -0.041 0.000 2.464 163 L HA 0.227 4.567 4.340 0.000 0.000 0.264 163 L C 1.337 178.259 176.870 0.086 0.000 1.199 163 L CA 0.225 55.074 54.840 0.013 0.000 0.818 163 L CB 0.283 42.361 42.059 0.031 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.783 121.217 120.400 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 0.880 54.921 54.000 0.069 0.000 0.835 164 D CB 0.449 41.216 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 4.478 3.960 0.000 0.000 0.307 165 G HA3 0.517 4.478 3.960 0.000 0.000 0.307 165 G C -1.676 172.860 174.900 -0.606 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 -1.380 118.077 119.914 -0.761 0.000 3.159 166 V HA 0.743 4.863 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 -0.481 0.000 1.060 166 V HN 0.650 nan 8.190 nan 0.000 0.437 167 V N 2.513 122.347 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.869 4.120 0.000 0.000 0.295 167 V C -0.241 175.854 176.094 0.001 0.000 1.025 167 V CA -0.171 62.091 62.300 -0.064 0.000 0.859 167 V CB 1.211 33.004 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 0.076 175.070 174.990 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 1.221 175.785 174.600 -0.062 0.000 1.326 169 S CA 0.302 58.484 58.200 -0.031 0.000 1.024 169 S CB 1.023 64.202 63.200 -0.034 0.000 0.921 169 S HN 1.956 nan 8.310 nan 0.000 0.527 170 A N 3.177 125.974 122.820 -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 0.875 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 -0.791 118.959 119.800 -0.085 0.000 2.329 171 Q HA 0.011 4.351 4.340 0.000 0.000 0.208 171 Q C 0.155 176.055 176.000 -0.167 0.000 0.934 171 Q CA 0.618 56.365 55.803 -0.095 0.000 0.951 171 Q CB 0.071 28.769 28.738 -0.066 0.000 1.017 171 Q HN 0.760 nan 8.270 nan 0.000 0.490 172 E N -0.963 119.077 120.200 -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 0.446 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 -0.228 0.000 2.234 173 A HA -0.094 4.226 4.320 0.000 0.000 0.216 173 A C 1.854 179.443 177.584 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 -1.256 118.638 119.914 -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 1.071 63.377 62.300 0.009 0.000 1.107 174 V CB -0.863 30.952 31.823 -0.014 0.000 0.808 174 V HN 0.546 nan 8.190 nan 0.000 0.486 175 R N -0.301 120.207 120.500 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 0.137 120.122 119.950 0.059 0.000 2.059 176 F HA -0.141 4.387 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 0.315 58.433 58.000 0.197 0.000 1.181 176 F CB -0.218 39.002 39.000 0.366 0.000 1.012 176 F HN -0.050 nan 8.300 nan 0.000 0.473 177 K N 0.901 121.532 120.400 0.384 0.000 2.242 177 K HA -0.283 4.037 4.320 0.000 0.000 0.206 177 K C 1.746 178.440 176.600 0.156 0.000 1.045 177 K CA 1.627 58.062 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 0.245 nan 8.250 nan 0.000 0.462 178 Q N -0.194 119.667 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 178 Q C 1.706 177.674 176.000 -0.054 0.000 0.982 178 Q CA 2.291 58.108 55.803 0.023 0.000 0.839 178 Q CB -0.579 28.165 28.738 0.009 0.000 0.904 178 Q HN 0.077 nan 8.270 nan 0.000 0.427 179 V N 0.260 120.055 119.914 -0.200 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 -0.587 0.000 1.099 179 V CA 1.443 63.459 62.300 -0.474 0.000 1.122 179 V CB -0.673 30.684 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 -0.000 58.045 58.000 0.075 0.000 1.224 180 F CB -0.113 39.017 39.000 0.217 0.000 1.060 180 F HN 0.193 nan 8.300 nan 0.000 0.584 181 G N 0.840 109.771 108.800 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 0.178 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 -0.004 119.867 119.800 0.117 0.000 2.439 182 Q HA -0.052 4.288 4.340 0.000 0.000 0.211 182 Q C 2.295 178.361 176.000 0.111 0.000 0.978 182 Q CA 1.746 57.608 55.803 0.099 0.000 0.897 182 Q CB -0.065 28.711 28.738 0.063 0.000 0.956 182 Q HN 0.741 nan 8.270 nan 0.000 0.483 183 E N 0.137 120.417 120.200 0.134 0.000 2.016 183 E HA -0.037 4.313 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 0.052 56.533 56.400 0.136 0.000 0.802 183 E CB -0.329 29.437 29.700 0.111 0.000 0.762 183 E HN 0.335 nan 8.360 nan 0.000 0.448 184 F N 3.246 123.221 119.950 0.041 0.000 2.506 184 F HA -0.050 4.477 4.527 0.000 0.000 0.353 184 F C 0.546 176.363 175.800 0.027 0.000 1.194 184 F CA -0.334 57.669 58.000 0.005 0.000 1.048 184 F CB 0.070 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 6.705 127.074 120.400 -0.052 0.000 2.436 185 K HA 0.226 4.546 4.320 0.000 0.000 0.275 185 K C -0.569 175.871 176.600 -0.266 0.000 0.999 185 K CA -0.003 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 2.663 123.828 121.223 -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 -1.157 53.630 54.840 -0.088 0.000 0.820 186 L CB 1.976 44.034 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 0.435 4.556 4.120 0.000 0.000 0.291 187 V C -0.045 176.068 176.094 0.031 0.000 1.018 187 V CA -0.438 61.878 62.300 0.027 0.000 0.842 187 V CB 2.138 33.910 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 0.754 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 0.673 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 0.397 32.131 31.700 0.056 0.000 1.388 190 G N -0.392 108.425 108.800 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 44.716 45.100 0.018 0.000 1.026 190 G HN 0.344 nan 8.290 nan 0.000 0.506 191 I N 1.245 121.828 120.570 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 60.641 61.300 0.021 0.000 1.180 191 I CB 1.005 39.023 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 -1.740 54.365 56.100 0.009 0.000 0.837 192 R CB 1.632 31.936 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 -0.450 176.856 177.300 0.010 0.000 1.470 193 P CA -0.436 62.671 63.100 0.013 0.000 1.001 193 P CB 0.471 32.182 31.700 0.018 0.000 1.332 194 Q N 2.202 122.007 119.800 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 -1.760 26.981 28.738 0.005 0.000 0.810 194 Q HN 0.783 nan 8.270 nan 0.000 0.397 195 G N 1.681 110.484 108.800 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 -0.890 114.812 115.700 0.003 0.000 2.561 196 S HA 0.536 5.006 4.470 0.000 0.000 0.303 196 S C 0.019 174.619 174.600 -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 0.458 nan 8.310 nan 0.000 0.482 197 E N 2.837 123.035 120.200 -0.004 0.000 2.465 197 E HA 0.310 4.660 4.350 0.000 0.000 0.260 197 E C 0.775 177.371 176.600 -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 30.565 29.700 -0.010 0.000 0.934 197 E HN 0.649 nan 8.360 nan 0.000 0.459 198 A N 3.982 126.799 122.820 -0.004 0.000 1.850 198 A HA 0.386 4.706 4.320 0.000 0.000 0.212 198 A C 1.488 179.069 177.584 -0.005 0.000 1.208 198 A CA 1.312 53.347 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 0.244 109.041 108.800 -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 0.781 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 1.132 121.530 120.400 -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 1.055 55.056 54.000 0.002 0.000 0.899 200 D CB -0.093 40.709 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 0.209 56.017 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 1.718 122.225 120.500 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 0.128 56.234 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 2.250 122.756 120.500 0.009 0.000 3.491 203 R HA 0.190 4.530 4.340 0.000 0.000 0.186 203 R C 0.210 176.510 176.300 -0.001 0.000 1.737 203 R CA 0.247 56.348 56.100 0.002 0.000 1.218 203 R CB -0.865 29.435 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 1.646 64.756 63.100 0.017 0.000 0.887 207 P CB 0.074 31.786 31.700 0.021 0.000 0.792 208 E N 0.248 120.452 120.200 0.007 0.000 2.002 208 E HA -0.249 4.102 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 0.850 120.650 119.800 -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 0.251 nan 8.270 nan 0.000 0.440 210 A N 1.868 124.687 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.206 4.320 0.000 0.000 0.214 210 A C 2.100 179.682 177.584 -0.004 0.000 1.198 210 A CA 1.171 53.207 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 0.558 121.778 121.223 -0.004 0.000 2.263 211 L HA -0.140 4.201 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 -0.819 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 0.086 115.782 115.700 -0.007 0.000 2.345 212 S HA -0.091 4.379 4.470 0.000 0.000 0.220 212 S C 2.092 176.689 174.600 -0.005 0.000 1.031 212 S CA 1.108 59.304 58.200 -0.006 0.000 0.996 212 S CB -0.745 62.452 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 1.584 53.617 52.037 -0.006 0.000 0.653 213 A CB -0.921 18.069 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 -0.020 3.940 3.960 0.000 0.000 0.186 214 G HA3 -0.020 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 45.423 45.100 0.004 0.000 0.664 214 G HN 1.812 nan 8.290 nan 0.000 0.513 215 V N -0.755 119.158 119.914 -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 0.003 0.000 1.199 215 V CB 0.762 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 2.877 123.259 120.400 -0.030 0.000 2.123 216 D HA 0.141 4.782 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 2.007 55.899 54.000 -0.179 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 0.076 0.000 2.339 220 I HA 0.731 4.901 4.170 0.000 0.000 0.290 220 I C 1.116 177.251 176.117 0.029 0.000 0.994 220 I CA 0.741 62.072 61.300 0.051 0.000 1.191 220 I CB 1.700 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 4.916 113.720 108.800 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 1.321 176.185 174.900 -0.060 0.000 1.934 221 G CA -0.075 45.010 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 -0.017 176.255 176.300 -0.047 0.000 1.131 222 R CA 1.610 57.664 56.100 -0.077 0.000 0.960 222 R CB -1.024 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 0.017 0.000 1.155 223 P CA 1.406 64.507 63.100 0.002 0.000 0.880 223 P CB 0.095 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 -0.107 4.013 4.120 0.000 0.000 0.245 224 V C 2.322 178.439 176.094 0.039 0.000 1.046 224 V CA 2.290 64.628 62.300 0.064 0.000 1.065 224 V CB -1.469 30.415 31.823 0.101 0.000 0.703 224 V HN 0.263 nan 8.190 nan 0.000 0.464 225 T N -2.669 111.838 114.554 -0.078 0.000 3.054 225 T HA -0.023 4.327 4.350 0.000 0.000 0.259 225 T C 1.297 175.921 174.700 -0.126 0.000 1.092 225 T CA 0.470 62.474 62.100 -0.160 0.000 1.121 225 T CB -0.046 68.604 68.868 -0.363 0.000 0.912 225 T HN 0.424 nan 8.240 nan 0.000 0.489 226 Q N 2.071 121.818 119.800 -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 55.329 55.803 -0.068 0.000 1.057 226 Q CB 0.456 29.149 28.738 -0.076 0.000 1.173 226 Q HN 0.621 nan 8.270 nan 0.000 0.449 227 S N -1.870 113.835 115.700 0.009 0.000 2.614 227 S HA 0.352 4.822 4.470 0.000 0.000 0.288 227 S C -0.284 174.346 174.600 0.049 0.000 1.137 227 S CA -0.834 57.383 58.200 0.028 0.000 0.992 227 S CB 1.900 65.123 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 1.340 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 5.657 126.099 120.400 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 1.429 178.852 177.300 0.206 0.000 1.153 230 P CA 1.626 64.872 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 0.234 123.104 122.820 0.083 0.000 1.927 231 A HA -0.294 4.026 4.320 0.000 0.000 0.220 231 A C 2.512 180.099 177.584 0.005 0.000 1.185 231 A CA 2.557 54.555 52.037 -0.066 0.000 0.639 231 A CB -1.674 17.253 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 2.665 58.486 55.803 0.030 0.000 0.837 232 Q CB -0.977 27.780 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 1.103 122.388 121.223 0.103 0.000 2.007 234 L HA -0.028 4.312 4.340 0.000 0.000 0.205 234 L C 2.570 179.477 176.870 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 -0.177 120.247 120.400 0.039 0.000 2.074 235 K HA -0.233 4.087 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 1.583 57.883 56.287 0.022 0.000 0.926 235 K CB -0.019 32.487 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 1.951 54.003 52.037 0.026 0.000 0.622 236 A CB -0.895 18.123 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 -0.341 3.829 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 1.344 62.666 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 1.347 120.065 118.700 0.031 0.000 2.047 238 N HA -0.125 4.615 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 1.776 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 0.341 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 4.115 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 -0.268 115.439 115.700 0.010 0.000 2.413 240 S HA -0.162 4.308 4.470 0.000 0.000 0.237 240 S C 1.035 175.639 174.600 0.007 0.000 1.044 240 S CA 1.460 59.665 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 0.313 4.653 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 -0.097 54.745 54.840 0.002 0.000 1.177 241 L CB -0.412 41.649 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