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_O 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 4.937 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 -0.162 61.890 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 -0.488 118.189 118.700 -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 0.780 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 2.997 118.685 115.700 -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 57.387 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 0.130 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 63.069 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 1.065 121.041 119.914 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 2.033 33.914 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.664 125.675 119.914 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 61.710 62.300 0.162 0.000 0.850 18 V CB 1.842 33.795 31.823 0.217 0.000 0.992 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 V N 3.989 123.983 119.914 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 33.454 31.823 0.104 0.000 0.985 19 V HN 1.001 nan 8.190 nan 0.000 0.466 20 A N 6.622 129.466 122.820 0.039 0.000 2.444 20 A HA 0.438 4.758 4.320 0.000 0.000 0.287 20 A C 0.154 177.751 177.584 0.022 0.000 1.195 20 A CA -0.214 51.841 52.037 0.030 0.000 0.858 20 A CB -0.449 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 3.403 124.668 121.223 0.069 0.000 2.395 21 L HA 0.139 4.479 4.340 0.000 0.000 0.268 21 L C -0.498 176.517 176.870 0.242 0.000 1.223 21 L CA -0.221 54.724 54.840 0.176 0.000 1.093 21 L CB -0.181 41.966 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.454 121.956 120.400 0.169 0.000 3.133 22 D HA 0.178 4.819 4.640 0.000 0.000 0.288 22 D C -0.352 176.000 176.300 0.086 0.000 1.346 22 D CA -0.093 53.969 54.000 0.103 0.000 0.934 22 D CB 0.012 40.816 40.800 0.007 0.000 1.042 22 D HN 0.118 nan 8.370 nan 0.000 0.506 23 Y N -0.463 119.845 120.300 0.013 0.000 2.320 23 Y HA 0.208 4.758 4.550 0.000 0.000 0.324 23 Y C 1.487 177.453 175.900 0.110 0.000 1.190 23 Y CA -0.582 57.540 58.100 0.036 0.000 1.215 23 Y CB 0.818 39.271 38.460 -0.012 0.000 1.221 23 Y HN 0.141 nan 8.280 nan 0.000 0.486 24 H N 0.575 119.740 119.070 0.158 0.000 2.517 24 H HA 0.198 4.754 4.556 0.000 0.000 0.282 24 H C -0.681 174.759 175.328 0.188 0.000 1.023 24 H CA -0.081 56.046 56.048 0.132 0.000 1.169 24 H CB 0.030 29.826 29.762 0.057 0.000 1.454 24 H HN 0.605 nan 8.280 nan 0.000 0.556 25 N N -0.576 118.264 118.700 0.233 0.000 2.369 25 N HA 0.152 4.892 4.740 0.000 0.000 0.287 25 N C 0.502 175.910 175.510 -0.169 0.000 1.067 25 N CA -0.618 52.491 53.050 0.099 0.000 0.888 25 N CB 1.205 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 -0.098 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 1.807 57.423 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 1.527 177.780 176.300 -0.078 0.000 0.990 27 D CA 1.110 55.048 54.000 -0.103 0.000 0.826 27 D CB -0.522 40.247 40.800 -0.052 0.000 0.971 27 D HN 0.223 nan 8.370 nan 0.000 0.453 28 D N 0.598 120.981 120.400 -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 -0.110 0.000 1.004 28 D CA 1.701 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 0.437 122.985 122.820 -0.454 0.000 1.854 29 A HA -0.067 4.254 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 -1.003 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 -0.558 120.569 121.223 -0.160 0.000 2.187 30 L HA -0.248 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 0.773 55.577 54.840 -0.060 0.000 0.765 30 L CB -0.551 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 0.457 123.259 122.820 -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 53.900 52.037 0.019 0.000 0.621 31 A CB -1.106 17.927 19.000 0.055 0.000 0.841 31 A HN 0.401 nan 8.150 nan 0.000 0.446 32 F N 1.069 120.981 119.950 -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 2.457 60.443 58.000 -0.024 0.000 1.227 32 F CB -0.480 38.525 39.000 0.009 0.000 0.983 32 F HN 0.047 nan 8.300 nan 0.000 0.482 33 V N 0.817 120.788 119.914 0.096 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 30.828 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 55.169 54.000 -0.017 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 0.320 120.642 120.400 -0.130 0.000 2.147 35 K HA -0.026 4.294 4.320 0.000 0.000 0.205 35 K C 1.613 178.108 176.600 -0.176 0.000 1.049 35 K CA 0.537 56.729 56.287 -0.159 0.000 0.936 35 K CB 0.105 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 -2.673 117.768 120.570 -0.216 0.000 3.660 36 I HA 0.342 4.513 4.170 0.000 0.000 0.285 36 I C -0.511 175.642 176.117 0.060 0.000 1.266 36 I CA -0.941 60.294 61.300 -0.108 0.000 0.987 36 I CB 1.242 39.141 38.000 -0.170 0.000 1.417 36 I HN -0.187 nan 8.210 nan 0.000 0.590 37 D N 0.229 120.663 120.400 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 -1.536 52.387 54.000 -0.129 0.000 0.838 37 D CB 2.714 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 1.758 64.409 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 -0.049 120.320 120.500 -0.217 0.000 2.174 39 R HA -0.239 4.101 4.340 0.000 0.000 0.253 39 R C 1.354 177.614 176.300 -0.066 0.000 1.165 39 R CA 2.321 58.348 56.100 -0.121 0.000 0.984 39 R CB -1.038 29.199 30.300 -0.106 0.000 0.873 39 R HN 0.265 nan 8.270 nan 0.000 0.456 40 D N -0.260 120.114 120.400 -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 -1.523 117.832 119.300 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 29.680 27.740 0.161 0.000 1.506 41 C HN -0.022 nan 8.230 nan 0.000 0.448 42 R N 0.350 120.904 120.500 0.090 0.000 2.732 42 R HA 0.833 5.173 4.340 0.000 0.000 0.278 42 R C -1.126 175.233 176.300 0.099 0.000 0.976 42 R CA -0.611 55.510 56.100 0.035 0.000 0.963 42 R CB 1.454 31.609 30.300 -0.241 0.000 1.150 42 R HN 0.671 nan 8.270 nan 0.000 0.478 43 L N 1.540 122.809 121.223 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 2.625 123.098 120.400 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 1.580 34.169 32.500 0.149 0.000 1.127 44 K HN 0.376 nan 8.250 nan 0.000 0.437 45 V N 3.252 123.180 119.914 0.022 0.000 2.546 45 V HA 0.548 4.668 4.120 0.000 0.000 0.284 45 V C 0.828 176.896 176.094 -0.045 0.000 1.050 45 V CA -0.130 62.230 62.300 0.099 0.000 0.981 45 V CB 1.291 33.267 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 0.281 175.189 174.900 0.013 0.000 1.312 46 G CA -0.580 44.469 45.100 -0.086 0.000 0.934 46 G HN 0.541 nan 8.290 nan 0.000 0.577 47 K N -0.092 120.293 120.400 -0.025 0.000 2.015 47 K HA -0.129 4.191 4.320 0.000 0.000 0.216 47 K C 1.475 178.114 176.600 0.065 0.000 1.052 47 K CA 1.693 57.998 56.287 0.030 0.000 0.937 47 K CB -0.206 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 2.447 117.030 114.554 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 1.741 63.801 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 -1.428 119.476 121.223 -0.530 0.000 2.316 52 L HA 0.302 4.642 4.340 0.000 0.000 0.207 52 L C 1.117 177.180 176.870 -1.346 0.000 1.070 52 L CA 0.785 54.985 54.840 -1.068 0.000 0.820 52 L CB 0.147 41.250 42.059 -1.592 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.573 119.210 119.950 -0.278 0.000 2.729 53 F HA 0.457 4.985 4.527 0.000 0.000 0.315 53 F C 1.414 177.033 175.800 -0.301 0.000 1.102 53 F CA -0.063 57.782 58.000 -0.258 0.000 1.204 53 F CB 0.022 38.837 39.000 -0.308 0.000 1.052 53 F HN 0.046 nan 8.300 nan 0.000 0.551 54 G N 2.648 111.140 108.800 -0.513 0.000 2.682 54 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 54 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 54 G C -1.556 172.815 174.900 -0.881 0.000 1.333 54 G CA -0.118 44.440 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 0.128 119.934 119.800 0.010 0.000 2.061 56 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 56 Q C 1.893 177.959 176.000 0.110 0.000 0.984 56 Q CA 1.612 57.452 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 0.942 58.937 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 -0.030 nan 8.300 nan 0.000 0.512 58 V N 0.872 120.819 119.914 0.054 0.000 2.515 58 V HA -0.230 3.891 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 1.829 64.128 62.300 -0.001 0.000 1.064 58 V CB -0.612 31.327 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 1.414 57.513 56.100 -0.002 0.000 0.970 59 R CB -0.270 30.045 30.300 0.025 0.000 0.864 59 R HN 0.606 nan 8.270 nan 0.000 0.440 60 E N 0.976 121.112 120.200 -0.106 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 1.119 57.437 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 0.278 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 -0.027 0.000 1.092 61 L CA 1.148 55.825 54.840 -0.272 0.000 0.759 61 L CB -0.381 41.422 42.059 -0.426 0.000 0.903 61 L HN 0.160 nan 8.230 nan 0.000 0.435 62 Q N -0.699 119.088 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.148 4.340 0.000 0.000 0.199 62 Q C 2.206 178.232 176.000 0.044 0.000 0.957 62 Q CA 0.729 56.559 55.803 0.046 0.000 0.857 62 Q CB 0.075 28.838 28.738 0.041 0.000 0.929 62 Q HN 0.309 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 -0.098 4.243 4.340 0.000 0.000 0.203 63 Q C 1.206 177.223 176.000 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 0.598 56.765 56.100 0.112 0.000 1.047 64 R CB 0.274 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 0.476 109.306 108.800 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 -0.054 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 0.508 5.035 4.527 0.000 0.000 0.323 66 F C 0.724 176.471 175.800 -0.088 0.000 1.192 66 F CA -0.312 57.638 58.000 -0.084 0.000 1.252 66 F CB 0.397 39.355 39.000 -0.071 0.000 1.214 66 F HN -0.116 nan 8.300 nan 0.000 0.578 67 D N 1.760 122.196 120.400 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 0.805 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 2.101 122.795 120.570 0.207 0.000 2.498 68 I HA 0.318 4.489 4.170 0.000 0.000 0.301 68 I C -0.151 176.229 176.117 0.439 0.000 0.984 68 I CA -0.917 60.529 61.300 0.243 0.000 1.204 68 I CB 0.805 38.899 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 -0.877 174.935 175.800 0.019 0.000 1.096 69 F CA -1.788 56.303 58.000 0.151 0.000 1.060 69 F CB 0.913 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 6.245 127.506 121.223 0.064 0.000 2.407 70 L HA 0.240 4.580 4.340 0.000 0.000 0.282 70 L C -0.500 176.029 176.870 -0.569 0.000 1.110 70 L CA 0.353 55.050 54.840 -0.238 0.000 0.863 70 L CB -0.054 41.894 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 -0.402 0.000 1.136 72 L CA -0.441 54.091 54.840 -0.512 0.000 0.933 72 L CB -0.048 41.607 42.059 -0.672 0.000 1.241 72 L HN 0.290 nan 8.230 nan 0.000 0.522 73 K N 1.463 121.600 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.116 4.320 0.000 0.000 0.274 73 K C -0.348 176.288 176.600 0.059 0.000 0.890 73 K CA 0.370 56.509 56.287 -0.246 0.000 0.701 73 K CB -1.754 30.619 32.500 -0.211 0.000 1.523 73 K HN 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.903 120.880 119.950 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 0.166 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 29.962 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 0.235 4.875 4.640 0.000 0.000 0.273 76 D C 0.342 176.664 176.300 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 -1.147 119.429 120.570 0.011 0.000 2.638 77 I HA 0.252 4.422 4.170 0.000 0.000 0.286 77 I C -1.755 174.382 176.117 0.033 0.000 1.088 77 I CA -1.440 59.871 61.300 0.018 0.000 1.397 77 I CB 0.652 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 1.265 178.592 177.300 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 -1.370 117.364 118.700 0.057 0.000 2.043 79 N HA -0.142 4.598 4.740 0.000 0.000 0.193 79 N C 1.546 177.155 175.510 0.165 0.000 1.037 79 N CA 2.124 55.244 53.050 0.116 0.000 0.851 79 N CB -0.416 38.130 38.487 0.098 0.000 1.027 79 N HN 0.086 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 -0.127 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 63.580 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 4.248 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 54.505 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 -1.603 121.199 122.820 -0.030 0.000 1.908 82 A HA -0.247 4.073 4.320 0.000 0.000 0.218 82 A C 2.080 179.587 177.584 -0.129 0.000 1.181 82 A CA 1.802 53.797 52.037 -0.071 0.000 0.627 82 A CB -1.029 17.912 19.000 -0.099 0.000 0.818 82 A HN 0.730 nan 8.150 nan 0.000 0.445 83 H N -0.671 118.361 119.070 -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 -0.367 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 0.752 123.473 122.820 -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 1.702 53.455 52.037 -0.472 0.000 0.617 84 A CB -1.025 17.150 19.000 -1.374 0.000 0.827 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 V N -0.076 119.788 119.914 -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 2.254 64.620 62.300 0.111 0.000 1.032 85 V CB -1.194 30.675 31.823 0.077 0.000 0.645 85 V HN 0.648 nan 8.190 nan 0.000 0.447 86 A N -0.454 122.347 122.820 -0.032 0.000 1.969 86 A HA -0.056 4.264 4.320 0.000 0.000 0.218 86 A C 2.388 179.953 177.584 -0.031 0.000 1.169 86 A CA 1.849 53.860 52.037 -0.045 0.000 0.635 86 A CB -0.665 18.441 19.000 0.176 0.000 0.810 86 A HN 0.603 nan 8.150 nan 0.000 0.445 87 A N -0.194 122.646 122.820 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 18.278 19.000 0.077 0.000 0.810 87 A HN 0.949 nan 8.150 nan 0.000 0.446 88 A N -0.158 122.681 122.820 0.031 0.000 1.872 88 A HA 0.267 4.587 4.320 0.000 0.000 0.214 88 A C 2.476 180.000 177.584 -0.100 0.000 1.187 88 A CA 1.675 53.722 52.037 0.017 0.000 0.614 88 A CB -1.011 18.022 19.000 0.056 0.000 0.826 88 A HN 1.056 nan 8.150 nan 0.000 0.442 89 A N -0.138 122.503 122.820 -0.297 0.000 2.024 89 A HA -0.208 4.112 4.320 0.000 0.000 0.220 89 A C 1.735 179.090 177.584 -0.381 0.000 1.164 89 A CA 1.875 53.549 52.037 -0.606 0.000 0.643 89 A CB -0.501 17.548 19.000 -1.586 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.403 119.910 120.400 -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 0.651 54.701 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 1.567 178.481 176.870 0.075 0.000 1.103 91 L CA 1.272 56.165 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 0.247 nan 8.230 nan 0.000 0.438 92 G N -0.663 108.163 108.800 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 0.205 45.338 45.100 0.054 0.000 0.641 92 G HN 0.374 nan 8.290 nan 0.000 0.527 93 V N -1.768 118.189 119.914 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 0.118 0.000 1.275 93 V CB 0.536 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 1.885 120.521 118.700 -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 33.989 31.823 0.046 0.000 1.076 98 V HN 0.668 nan 8.190 nan 0.000 0.434 99 H N 3.048 122.078 119.070 -0.066 0.000 2.668 99 H HA 0.405 4.962 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 1.539 53.547 52.037 -0.048 0.000 0.635 100 A CB -0.306 18.644 19.000 -0.084 0.000 0.810 100 A HN 0.672 nan 8.150 nan 0.000 0.446 101 S N -0.052 115.607 115.700 -0.068 0.000 2.571 101 S HA -0.012 4.458 4.470 0.000 0.000 0.245 101 S C 1.581 176.211 174.600 0.048 0.000 0.976 101 S CA 0.717 58.900 58.200 -0.028 0.000 0.954 101 S CB -0.484 62.685 63.200 -0.052 0.000 0.756 101 S HN 0.736 nan 8.310 nan 0.000 0.535 102 G N 0.871 109.680 108.800 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 -1.700 107.150 108.800 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 1.342 124.176 122.820 0.024 0.000 1.858 104 A HA 0.103 4.423 4.320 0.000 0.000 0.216 104 A C 1.911 179.504 177.584 0.014 0.000 1.190 104 A CA 2.108 54.151 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 1.822 124.647 122.820 0.009 0.000 1.883 109 A HA 0.278 4.598 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 2.506 54.547 52.037 0.005 0.000 0.624 109 A CB -1.173 17.835 19.000 0.012 0.000 0.822 109 A HN 0.717 nan 8.150 nan 0.000 0.444 110 A N -0.240 122.589 122.820 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 -0.064 120.442 120.500 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 -0.223 119.983 120.200 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 57.787 56.400 0.012 0.000 0.805 112 E CB -0.236 29.464 29.700 -0.000 0.000 0.744 112 E HN 0.562 nan 8.360 nan 0.000 0.451 113 A N 0.557 123.391 122.820 0.023 0.000 2.139 113 A HA -0.175 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 53.183 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 -1.431 119.882 121.223 0.149 0.000 2.463 114 L HA -0.014 4.326 4.340 0.000 0.000 0.219 114 L C 2.222 179.253 176.870 0.269 0.000 1.088 114 L CA 0.128 55.112 54.840 0.241 0.000 0.849 114 L CB -0.153 41.947 42.059 0.069 0.000 1.012 114 L HN 0.181 nan 8.230 nan 0.000 0.468 115 V N 0.982 120.973 119.914 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 2.063 64.407 62.300 0.074 0.000 1.061 115 V CB -1.606 30.234 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 31.366 31.700 -0.381 0.000 0.771 117 F N -2.262 117.685 119.950 -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 0.519 58.520 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 1.368 110.263 108.800 0.158 0.000 2.692 118 G HA2 -0.546 3.414 3.960 0.000 0.000 0.339 118 G HA3 -0.546 3.414 3.960 0.000 0.000 0.339 118 G C 1.324 176.273 174.900 0.081 0.000 1.226 118 G CA 1.306 46.459 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.750 121.189 120.400 0.066 0.000 2.288 119 K HA 0.062 4.382 4.320 0.000 0.000 0.201 119 K C 1.744 178.382 176.600 0.063 0.000 1.048 119 K CA 1.811 58.130 56.287 0.054 0.000 0.956 119 K CB -0.133 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 0.349 120.804 120.400 0.093 0.000 2.340 120 D HA 0.089 4.729 4.640 0.000 0.000 0.220 120 D C -0.376 175.965 176.300 0.068 0.000 1.039 120 D CA 0.193 54.250 54.000 0.096 0.000 0.866 120 D CB 0.222 41.103 40.800 0.134 0.000 0.913 120 D HN 0.239 nan 8.370 nan 0.000 0.523 121 A N 2.518 125.373 122.820 0.058 0.000 2.440 121 A HA 0.336 4.656 4.320 0.000 0.000 0.251 121 A C -1.858 175.672 177.584 -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 0.267 nan 4.420 nan 0.000 0.275 122 P C -0.670 176.479 177.300 -0.251 0.000 1.266 122 P CA -0.387 62.592 63.100 -0.201 0.000 0.793 122 P CB 0.512 32.104 31.700 -0.179 0.000 1.074 123 L N 0.414 121.393 121.223 -0.408 0.000 2.331 123 L HA 0.192 4.532 4.340 0.000 0.000 0.278 123 L C 0.602 177.284 176.870 -0.314 0.000 1.106 123 L CA -0.597 54.002 54.840 -0.402 0.000 0.824 123 L CB 0.213 41.885 42.059 -0.645 0.000 1.142 123 L HN 0.241 nan 8.230 nan 0.000 0.443 124 L N 5.466 126.565 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.899 4.340 0.000 0.000 0.289 124 L C -0.703 176.081 176.870 -0.143 0.000 1.033 124 L CA 0.142 54.895 54.840 -0.144 0.000 0.814 124 L CB 0.817 42.829 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 -0.261 175.783 176.117 -0.122 0.000 1.059 125 I CA -0.434 60.766 61.300 -0.167 0.000 1.055 125 I CB 2.115 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 4.519 127.271 122.820 -0.114 0.000 2.330 126 A HA 0.793 5.113 4.320 0.000 0.000 0.327 126 A C -0.741 176.759 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.070 20.028 19.000 -0.069 0.000 1.208 126 A HN 0.445 nan 8.150 nan 0.000 0.477 127 V N 3.082 122.876 119.914 -0.200 0.000 2.508 127 V HA 0.235 4.356 4.120 0.000 0.000 0.281 127 V C 1.541 177.561 176.094 -0.123 0.000 1.041 127 V CA 0.687 62.861 62.300 -0.210 0.000 1.016 127 V CB 0.606 32.164 31.823 -0.442 0.000 0.984 127 V HN 1.215 nan 8.190 nan 0.000 0.478 128 T N 3.612 118.128 114.554 -0.063 0.000 3.259 128 T HA 0.173 4.523 4.350 0.000 0.000 0.190 128 T C 0.458 175.150 174.700 -0.014 0.000 0.797 128 T CA 0.178 62.246 62.100 -0.054 0.000 2.302 128 T CB 0.063 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 4.544 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 0.099 0.000 0.893 129 V CB 1.182 33.095 31.823 0.150 0.000 0.982 129 V HN 0.509 nan 8.190 nan 0.000 0.452 130 L N 3.982 125.269 121.223 0.107 0.000 2.453 130 L HA 0.086 4.426 4.340 0.000 0.000 0.272 130 L C 2.040 178.947 176.870 0.061 0.000 1.182 130 L CA 0.216 55.104 54.840 0.080 0.000 0.858 130 L CB 1.120 43.238 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.668 112.912 114.554 0.042 0.000 2.897 131 T HA -0.116 4.234 4.350 0.000 0.000 0.271 131 T C 1.079 175.798 174.700 0.032 0.000 1.084 131 T CA 0.841 62.960 62.100 0.032 0.000 1.123 131 T CB -0.239 68.643 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 -0.220 4.100 4.320 0.000 0.000 0.221 135 A C 1.942 179.533 177.584 0.011 0.000 1.165 135 A CA 2.466 54.516 52.037 0.021 0.000 0.645 135 A CB -0.813 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 0.072 115.780 115.700 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 1.506 59.711 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 1.696 122.104 120.400 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 0.535 54.545 54.000 0.016 0.000 0.861 137 D CB -0.296 40.520 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 2.275 138 L HA -0.074 4.266 4.340 0.000 0.000 0.215 138 L C 2.233 179.084 176.870 -0.032 0.000 1.119 138 L CA 0.262 55.094 54.840 -0.013 0.000 0.790 138 L CB -0.185 41.860 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 1.871 64.159 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 0.171 120.565 120.400 -0.010 0.000 2.311 140 D HA -0.047 4.593 4.640 0.000 0.000 0.212 140 D C 0.810 177.103 176.300 -0.011 0.000 0.972 140 D CA 0.836 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 0.398 nan 8.370 nan 0.000 0.497 141 L N -0.395 120.816 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.846 4.340 0.000 0.000 0.267 141 L C 1.416 178.263 176.870 -0.039 0.000 1.033 141 L CA -1.191 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.904 42.947 42.059 -0.028 0.000 1.267 141 L HN -0.158 nan 8.230 nan 0.000 0.457 145 L N 2.977 124.171 121.223 -0.048 0.000 2.132 145 L HA 0.508 4.848 4.340 0.000 0.000 0.165 145 L C 1.242 178.121 176.870 0.016 0.000 0.732 145 L CA 1.363 56.199 54.840 -0.006 0.000 1.319 145 L CB -0.966 41.090 42.059 -0.006 0.000 1.395 145 L HN 0.799 nan 8.230 nan 0.000 0.421 146 S N -2.930 112.808 115.700 0.063 0.000 2.588 146 S HA 0.422 4.892 4.470 0.000 0.000 0.269 146 S C -2.447 172.230 174.600 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 65.947 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 -0.440 122.434 122.820 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 2.729 54.811 52.037 0.075 0.000 0.657 148 A CB -1.799 17.212 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.781 118.720 120.400 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 -0.754 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 -0.315 4.235 4.550 0.000 0.000 0.275 150 Y C 2.359 178.353 175.900 0.156 0.000 1.171 150 Y CA 1.682 59.850 58.100 0.114 0.000 1.123 150 Y CB -0.996 37.516 38.460 0.087 0.000 0.963 150 Y HN -0.002 nan 8.280 nan 0.000 0.493 151 A N -0.075 122.832 122.820 0.145 0.000 1.927 151 A HA -0.345 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 54.385 52.037 0.132 0.000 0.639 151 A CB -1.090 18.084 19.000 0.289 0.000 0.820 151 A HN 0.694 nan 8.150 nan 0.000 0.451 152 E N -0.674 119.776 120.200 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 1.300 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 0.007 120.560 120.500 0.089 0.000 2.080 153 R HA -0.201 4.139 4.340 0.000 0.000 0.236 153 R C 2.326 178.595 176.300 -0.051 0.000 1.137 153 R CA 1.570 57.699 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 0.882 122.006 121.223 -0.166 0.000 1.989 154 L HA -0.161 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 2.231 56.953 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 -0.703 121.985 122.820 -0.220 0.000 1.917 155 A HA -0.233 4.087 4.320 0.000 0.000 0.219 155 A C 2.500 179.792 177.584 -0.488 0.000 1.182 155 A CA 2.183 53.994 52.037 -0.376 0.000 0.633 155 A CB -1.016 17.527 19.000 -0.761 0.000 0.819 155 A HN 0.431 nan 8.150 nan 0.000 0.448 156 A N -0.719 121.949 122.820 -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 1.742 53.709 52.037 -0.116 0.000 0.620 156 A CB -0.644 18.416 19.000 0.099 0.000 0.822 156 A HN 0.685 nan 8.150 nan 0.000 0.443 157 L N -0.046 121.104 121.223 -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 -1.190 113.268 114.554 -0.159 0.000 2.821 158 T HA -0.227 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 1.497 63.523 62.100 -0.123 0.000 1.139 158 T CB -0.108 68.752 68.868 -0.013 0.000 0.871 158 T HN 0.419 nan 8.240 nan 0.000 0.454 159 Q N 1.573 121.056 119.800 -0.528 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 1.736 57.063 55.803 -0.794 0.000 0.845 159 Q CB -0.175 28.030 28.738 -0.888 0.000 0.913 159 Q HN 0.400 nan 8.270 nan 0.000 0.420 160 K N -0.574 119.676 120.400 -0.251 0.000 2.089 160 K HA -0.194 4.126 4.320 0.000 0.000 0.210 160 K C 2.151 178.682 176.600 -0.115 0.000 1.048 160 K CA 1.527 57.726 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 0.076 4.536 4.460 0.000 0.000 0.277 161 C C 1.583 176.532 174.990 -0.068 0.000 1.455 161 C CA 0.563 59.538 59.018 -0.071 0.000 1.758 161 C CB -1.270 26.439 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.184 108.557 108.800 -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 44.687 45.100 -0.078 0.000 0.660 162 G HN 0.436 nan 8.290 nan 0.000 0.525 163 L N 0.519 121.718 121.223 -0.041 0.000 2.464 163 L HA 0.227 4.567 4.340 0.000 0.000 0.264 163 L C 1.336 178.257 176.870 0.086 0.000 1.199 163 L CA 0.226 55.074 54.840 0.014 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 0.777 121.210 120.400 0.056 0.000 2.149 164 D HA 0.061 4.701 4.640 0.000 0.000 0.201 164 D C 0.879 177.260 176.300 0.135 0.000 0.972 164 D CA 0.876 54.918 54.000 0.069 0.000 0.835 164 D CB 0.452 41.219 40.800 -0.055 0.000 0.966 164 D HN 0.701 nan 8.370 nan 0.000 0.476 165 G N -1.017 107.775 108.800 -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 -0.520 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 -0.433 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 2.514 122.347 119.914 -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 1.210 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 0.075 175.069 174.990 0.007 0.000 1.539 168 C CA -0.927 58.120 59.018 0.047 0.000 1.201 168 C CB 1.274 29.089 27.740 0.125 0.000 1.770 168 C HN 0.729 nan 8.230 nan 0.000 0.440 169 S N -0.021 115.667 115.700 -0.021 0.000 2.592 169 S HA 0.509 4.979 4.470 0.000 0.000 0.271 169 S C 1.223 175.786 174.600 -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 1.956 nan 8.310 nan 0.000 0.527 170 A N 3.181 125.978 122.820 -0.039 0.000 2.172 170 A HA -0.012 4.308 4.320 0.000 0.000 0.216 170 A C 1.723 179.262 177.584 -0.074 0.000 1.154 170 A CA 0.879 52.890 52.037 -0.044 0.000 0.701 170 A CB -0.448 18.541 19.000 -0.018 0.000 0.789 170 A HN 0.918 nan 8.150 nan 0.000 0.465 171 Q N -0.791 118.958 119.800 -0.085 0.000 2.387 171 Q HA 0.011 4.351 4.340 0.000 0.000 0.211 171 Q C 0.155 176.054 176.000 -0.167 0.000 0.952 171 Q CA 0.618 56.365 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 -0.962 119.077 120.200 -0.268 0.000 2.665 172 E HA 0.144 4.494 4.350 0.000 0.000 0.225 172 E C 1.132 177.428 176.600 -0.508 0.000 0.922 172 E CA 0.281 56.355 56.400 -0.544 0.000 1.242 172 E CB 0.445 29.577 29.700 -0.947 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.884 123.568 122.820 -0.228 0.000 2.234 173 A HA -0.094 4.226 4.320 0.000 0.000 0.216 173 A C 1.853 179.443 177.584 0.010 0.000 1.167 173 A CA 1.232 53.237 52.037 -0.054 0.000 0.698 173 A CB -0.353 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 -1.260 118.634 119.914 -0.034 0.000 2.599 174 V HA 0.009 4.130 4.120 0.000 0.000 0.237 174 V C 2.318 178.438 176.094 0.042 0.000 1.081 174 V CA 1.068 63.374 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 -0.298 120.209 120.500 0.012 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 1.782 57.926 56.100 0.073 0.000 0.975 175 R CB -0.244 30.088 30.300 0.053 0.000 0.865 175 R HN 0.537 nan 8.270 nan 0.000 0.447 176 F N 0.138 120.124 119.950 0.059 0.000 2.059 176 F HA -0.141 4.386 4.527 0.000 0.000 0.289 176 F C 2.400 178.312 175.800 0.187 0.000 1.128 176 F CA 0.317 58.435 58.000 0.197 0.000 1.181 176 F CB -0.219 39.001 39.000 0.366 0.000 1.012 176 F HN -0.050 nan 8.300 nan 0.000 0.473 177 K N 0.900 121.531 120.400 0.384 0.000 2.242 177 K HA -0.283 4.037 4.320 0.000 0.000 0.206 177 K C 1.746 178.440 176.600 0.156 0.000 1.045 177 K CA 1.629 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 0.245 nan 8.250 nan 0.000 0.462 178 Q N -0.195 119.667 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 178 Q C 1.707 177.674 176.000 -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 0.010 0.000 0.904 178 Q HN 0.076 nan 8.270 nan 0.000 0.427 179 V N 0.261 120.056 119.914 -0.199 0.000 2.867 179 V HA -0.112 4.008 4.120 0.000 0.000 0.260 179 V C 1.129 176.872 176.094 -0.586 0.000 1.099 179 V CA 1.444 63.460 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 -0.314 119.688 119.950 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 0.839 109.771 108.800 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 0.273 175.279 174.900 0.178 0.000 1.389 181 G CA -0.561 44.633 45.100 0.158 0.000 0.845 181 G HN 0.008 nan 8.290 nan 0.000 0.572 182 Q N -0.003 119.867 119.800 0.117 0.000 2.439 182 Q HA -0.052 4.288 4.340 0.000 0.000 0.211 182 Q C 2.295 178.362 176.000 0.111 0.000 0.978 182 Q CA 1.744 57.606 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 0.137 120.418 120.200 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 6.709 127.078 120.400 -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 56.225 56.287 -0.096 0.000 0.980 185 K CB 0.936 33.423 32.500 -0.022 0.000 0.919 185 K HN 0.612 nan 8.250 nan 0.000 0.484 186 L N 2.665 123.830 121.223 -0.097 0.000 2.362 186 L HA 0.438 4.778 4.340 0.000 0.000 0.275 186 L C -0.753 176.124 176.870 0.012 0.000 0.998 186 L CA -1.158 53.630 54.840 -0.088 0.000 0.820 186 L CB 1.976 44.033 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 4.555 4.120 0.000 0.000 0.291 187 V C -0.044 176.069 176.094 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 -0.085 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 2.426 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 0.396 32.130 31.700 0.056 0.000 1.388 190 G N -0.390 108.426 108.800 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 0.343 nan 8.290 nan 0.000 0.506 191 I N 1.247 121.830 120.570 0.021 0.000 2.371 191 I HA 0.371 4.542 4.170 0.000 0.000 0.282 191 I C 0.293 176.420 176.117 0.017 0.000 1.031 191 I CA -0.671 60.642 61.300 0.021 0.000 1.180 191 I CB 1.005 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 7.707 128.214 120.500 0.012 0.000 2.246 192 R HA 0.390 4.731 4.340 0.000 0.000 0.332 192 R C -2.480 173.826 176.300 0.010 0.000 0.974 192 R CA -1.740 54.366 56.100 0.009 0.000 0.837 192 R CB 1.635 31.939 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 -0.439 62.669 63.100 0.013 0.000 1.001 193 P CB 0.476 32.187 31.700 0.018 0.000 1.332 194 Q N 2.206 122.011 119.800 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 1.017 56.823 55.803 0.006 0.000 0.327 194 Q CB -1.758 26.983 28.738 0.005 0.000 0.810 194 Q HN 0.784 nan 8.270 nan 0.000 0.397 195 G N 1.683 110.485 108.800 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 -0.890 114.812 115.700 0.003 0.000 2.561 196 S HA 0.536 5.006 4.470 0.000 0.000 0.303 196 S C 0.020 174.619 174.600 -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 0.459 nan 8.310 nan 0.000 0.482 197 E N 2.838 123.036 120.200 -0.004 0.000 2.465 197 E HA 0.309 4.659 4.350 0.000 0.000 0.260 197 E C 0.774 177.371 176.600 -0.006 0.000 0.980 197 E CA 0.550 56.947 56.400 -0.006 0.000 0.927 197 E CB 0.871 30.564 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 1.487 179.068 177.584 -0.005 0.000 1.208 198 A CA 1.311 53.346 52.037 -0.003 0.000 0.609 198 A CB -1.070 17.929 19.000 -0.001 0.000 0.860 198 A HN 1.044 nan 8.150 nan 0.000 0.448 199 G N 0.246 109.043 108.800 -0.006 0.000 2.509 199 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 199 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 199 G C 0.379 175.277 174.900 -0.003 0.000 1.152 199 G CA 0.780 45.875 45.100 -0.008 0.000 0.951 199 G HN 0.854 nan 8.290 nan 0.000 0.559 200 D N 1.131 121.529 120.400 -0.003 0.000 2.371 200 D HA 0.093 4.733 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 1.716 122.223 120.500 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 -0.265 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 2.250 122.755 120.500 0.009 0.000 3.491 203 R HA 0.191 4.531 4.340 0.000 0.000 0.186 203 R C 0.210 176.509 176.300 -0.001 0.000 1.737 203 R CA 0.247 56.348 56.100 0.002 0.000 1.218 203 R CB -0.863 29.436 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 1.648 64.758 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 -1.434 28.268 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 1.686 57.487 55.803 -0.003 0.000 0.887 209 Q CB -0.444 28.291 28.738 -0.004 0.000 0.915 209 Q HN 0.251 nan 8.270 nan 0.000 0.440 210 A N 1.869 124.688 122.820 -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 1.173 53.209 52.037 -0.001 0.000 0.608 210 A CB -0.718 18.286 19.000 0.007 0.000 0.839 210 A HN 0.378 nan 8.150 nan 0.000 0.443 211 L N 0.557 121.778 121.223 -0.004 0.000 2.263 211 L HA -0.139 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 2.429 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 0.090 115.786 115.700 -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 59.305 58.200 -0.006 0.000 0.996 212 S CB -0.746 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 0.483 123.298 122.820 -0.007 0.000 2.076 213 A HA 0.278 4.598 4.320 0.000 0.000 0.220 213 A C 1.807 179.393 177.584 0.004 0.000 1.160 213 A CA 1.584 53.617 52.037 -0.006 0.000 0.653 213 A CB -0.922 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 -1.847 106.953 108.800 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 -0.755 119.159 119.914 -0.001 0.000 2.720 215 V HA 0.386 4.507 4.120 0.000 0.000 0.307 215 V C 1.230 177.304 176.094 -0.033 0.000 1.071 215 V CA 1.471 63.773 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 2.876 123.258 120.400 -0.030 0.000 2.123 216 D HA 0.142 4.782 4.640 0.000 0.000 0.200 216 D C -0.127 175.931 176.300 -0.403 0.000 0.976 216 D CA 2.005 55.897 54.000 -0.180 0.000 0.831 216 D CB -0.038 40.746 40.800 -0.027 0.000 0.974 216 D HN 0.773 nan 8.370 nan 0.000 0.469 220 I N 3.764 124.380 120.570 0.076 0.000 2.339 220 I HA 0.732 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 4.054 3.960 0.000 0.000 0.212 221 G HA3 0.093 4.054 3.960 0.000 0.000 0.212 221 G C 1.320 176.184 174.900 -0.060 0.000 1.934 221 G CA -0.075 45.009 45.100 -0.026 0.000 0.861 221 G HN 0.473 nan 8.290 nan 0.000 0.629 222 R N 0.962 121.425 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.310 4.340 0.000 0.000 0.235 222 R C -0.019 176.253 176.300 -0.047 0.000 1.131 222 R CA 1.606 57.660 56.100 -0.077 0.000 0.960 222 R CB -1.022 29.238 30.300 -0.067 0.000 0.856 222 R HN 0.281 nan 8.270 nan 0.000 0.436 223 P HA -0.229 nan 4.420 nan 0.000 0.220 223 P C 1.100 178.410 177.300 0.017 0.000 1.155 223 P CA 1.404 64.506 63.100 0.002 0.000 0.880 223 P CB 0.096 31.803 31.700 0.013 0.000 0.790 224 V N -1.312 118.613 119.914 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 0.039 0.000 1.046 224 V CA 2.288 64.626 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 -2.674 111.834 114.554 -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 0.468 62.472 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 -0.449 175.539 176.000 -0.021 0.000 0.893 226 Q CA -0.433 55.329 55.803 -0.068 0.000 1.057 226 Q CB 0.457 29.149 28.738 -0.077 0.000 1.173 226 Q HN 0.621 nan 8.270 nan 0.000 0.449 227 S N -1.870 113.836 115.700 0.009 0.000 2.614 227 S HA 0.352 4.822 4.470 0.000 0.000 0.288 227 S C -0.284 174.346 174.600 0.049 0.000 1.137 227 S CA -0.833 57.383 58.200 0.028 0.000 0.992 227 S CB 1.899 65.122 63.200 0.038 0.000 1.026 227 S HN 0.102 nan 8.310 nan 0.000 0.486 228 V N 2.720 122.658 119.914 0.039 0.000 2.843 228 V HA 0.131 4.252 4.120 0.000 0.000 0.305 228 V C 0.446 176.577 176.094 0.060 0.000 1.120 228 V CA 1.340 63.668 62.300 0.046 0.000 1.254 228 V CB -0.234 31.609 31.823 0.033 0.000 0.901 228 V HN 1.283 nan 8.190 nan 0.000 0.503 229 D N 5.656 126.098 120.400 0.069 0.000 3.142 229 D HA -0.130 4.510 4.640 0.000 0.000 0.221 229 D C -1.336 175.021 176.300 0.096 0.000 1.193 229 D CA 0.845 54.888 54.000 0.072 0.000 0.900 229 D CB 0.102 40.929 40.800 0.045 0.000 0.886 229 D HN 0.603 nan 8.370 nan 0.000 0.399 230 P HA -0.140 nan 4.420 nan 0.000 0.216 230 P C 1.429 178.853 177.300 0.206 0.000 1.153 230 P CA 1.627 64.873 63.100 0.243 0.000 0.844 230 P CB -0.090 31.872 31.700 0.437 0.000 0.787 231 A N 0.234 123.104 122.820 0.083 0.000 1.927 231 A HA -0.294 4.026 4.320 0.000 0.000 0.220 231 A C 2.513 180.099 177.584 0.005 0.000 1.185 231 A CA 2.559 54.556 52.037 -0.066 0.000 0.639 231 A CB -1.675 17.252 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 1.111 63.255 62.100 0.074 0.000 1.131 233 T CB -0.244 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 0.103 0.000 2.007 234 L HA -0.028 4.312 4.340 0.000 0.000 0.205 234 L C 2.569 179.477 176.870 0.062 0.000 1.073 234 L CA 1.821 56.724 54.840 0.106 0.000 0.744 234 L CB -0.690 41.448 42.059 0.132 0.000 0.898 234 L HN 0.200 nan 8.230 nan 0.000 0.435 235 K N -0.176 120.247 120.400 0.039 0.000 2.074 235 K HA -0.234 4.087 4.320 0.000 0.000 0.209 235 K C 1.891 178.506 176.600 0.024 0.000 1.048 235 K CA 1.583 57.884 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 1.926 124.764 122.820 0.029 0.000 1.829 236 A HA -0.191 4.129 4.320 0.000 0.000 0.216 236 A C 2.103 179.703 177.584 0.027 0.000 1.207 236 A CA 1.954 54.007 52.037 0.026 0.000 0.622 236 A CB -0.897 18.121 19.000 0.030 0.000 0.846 236 A HN 0.374 nan 8.150 nan 0.000 0.447 237 I N 0.201 120.793 120.570 0.037 0.000 2.300 237 I HA -0.342 3.829 4.170 0.000 0.000 0.252 237 I C 2.229 178.364 176.117 0.030 0.000 1.119 237 I CA 1.346 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 1.346 120.065 118.700 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 38.068 38.487 0.020 0.000 1.038 238 N HN 0.341 nan 8.380 nan 0.000 0.427 239 A N 1.229 124.055 122.820 0.011 0.000 1.903 239 A HA -0.206 4.114 4.320 0.000 0.000 0.219 239 A C 2.456 180.044 177.584 0.006 0.000 1.191 239 A CA 2.441 54.482 52.037 0.006 0.000 0.638 239 A CB -1.050 17.953 19.000 0.006 0.000 0.823 239 A HN 0.383 nan 8.150 nan 0.000 0.451 240 S N -0.269 115.437 115.700 0.010 0.000 2.413 240 S HA -0.162 4.308 4.470 0.000 0.000 0.237 240 S C 1.035 175.639 174.600 0.007 0.000 1.044 240 S CA 1.460 59.666 58.200 0.009 0.000 1.024 240 S CB -0.494 62.715 63.200 0.014 0.000 0.829 240 S HN 0.485 nan 8.310 nan 0.000 0.475 241 L N 1.551 122.778 121.223 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 -0.096 54.745 54.840 0.002 0.000 1.177 241 L CB -0.412 41.650 42.059 0.004 0.000 1.555 241 L HN 0.249 nan 8.230 nan 0.000 0.473 242 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 242 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 242 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 242 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 242 Q HN 0.000 nan 8.270 nan 0.000 0.481