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_N 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 2.153 116.648 114.554 -0.098 0.000 2.919 13 T HA 0.586 4.936 4.350 0.000 0.000 0.282 13 T C 0.133 174.802 174.700 -0.051 0.000 1.020 13 T CA -0.161 61.891 62.100 -0.081 0.000 0.994 13 T CB 2.101 70.918 68.868 -0.085 0.000 1.180 13 T HN 0.661 nan 8.240 nan 0.000 0.566 14 N N -0.489 118.188 118.700 -0.040 0.000 2.360 14 N HA 0.148 4.888 4.740 0.000 0.000 0.211 14 N C 0.427 175.916 175.510 -0.036 0.000 1.147 14 N CA -0.025 53.004 53.050 -0.035 0.000 0.866 14 N CB 0.781 39.249 38.487 -0.031 0.000 1.206 14 N HN 0.635 nan 8.380 nan 0.000 0.478 15 S N 2.996 118.684 115.700 -0.021 0.000 2.549 15 S HA 0.116 4.586 4.470 0.000 0.000 0.286 15 S C -1.697 172.900 174.600 -0.005 0.000 1.314 15 S CA -0.809 57.387 58.200 -0.008 0.000 1.062 15 S CB 0.910 64.121 63.200 0.018 0.000 0.865 15 S HN 0.102 nan 8.310 nan 0.000 0.498 16 P HA 0.130 nan 4.420 nan 0.000 0.255 16 P C -0.484 176.879 177.300 0.106 0.000 1.357 16 P CA -0.000 63.070 63.100 -0.050 0.000 0.839 16 P CB -0.060 31.576 31.700 -0.108 0.000 1.356 17 V N 1.064 121.040 119.914 0.102 0.000 2.407 17 V HA 0.208 4.328 4.120 0.000 0.000 0.278 17 V C 0.339 176.519 176.094 0.143 0.000 1.037 17 V CA -0.517 61.857 62.300 0.124 0.000 0.900 17 V CB 2.034 33.916 31.823 0.097 0.000 0.983 17 V HN -0.169 nan 8.190 nan 0.000 0.459 18 V N 5.662 125.673 119.914 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 0.217 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 0.849 176.978 176.094 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 6.620 129.463 122.820 0.039 0.000 2.444 20 A HA 0.439 4.759 4.320 0.000 0.000 0.287 20 A C 0.153 177.750 177.584 0.022 0.000 1.195 20 A CA -0.215 51.840 52.037 0.030 0.000 0.858 20 A CB -0.447 18.562 19.000 0.016 0.000 1.117 20 A HN 0.860 nan 8.150 nan 0.000 0.521 21 L N 3.404 124.668 121.223 0.069 0.000 2.395 21 L HA 0.139 4.479 4.340 0.000 0.000 0.268 21 L C -0.499 176.516 176.870 0.242 0.000 1.223 21 L CA -0.221 54.724 54.840 0.176 0.000 1.093 21 L CB -0.182 41.966 42.059 0.148 0.000 1.349 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 D N 1.458 121.959 120.400 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 0.118 nan 8.370 nan 0.000 0.506 23 Y N -0.464 119.844 120.300 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 -0.584 57.538 58.100 0.036 0.000 1.215 23 Y CB 0.821 39.274 38.460 -0.012 0.000 1.221 23 Y HN 0.141 nan 8.280 nan 0.000 0.486 24 H N 0.573 119.738 119.070 0.158 0.000 2.517 24 H HA 0.198 4.754 4.556 0.000 0.000 0.282 24 H C -0.680 174.761 175.328 0.188 0.000 1.023 24 H CA -0.080 56.048 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 0.604 nan 8.280 nan 0.000 0.556 25 N N -0.575 118.265 118.700 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 1.806 121.994 120.500 -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 57.424 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 0.406 120.684 120.400 -0.204 0.000 2.084 27 D HA -0.187 4.453 4.640 0.000 0.000 0.194 27 D C 1.527 177.781 176.300 -0.078 0.000 0.990 27 D CA 1.111 55.049 54.000 -0.103 0.000 0.826 27 D CB -0.522 40.246 40.800 -0.053 0.000 0.971 27 D HN 0.223 nan 8.370 nan 0.000 0.453 28 D N 0.597 120.981 120.400 -0.027 0.000 2.157 28 D HA -0.203 4.437 4.640 0.000 0.000 0.191 28 D C 1.926 178.160 176.300 -0.111 0.000 1.004 28 D CA 1.700 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 -1.003 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 -0.247 4.093 4.340 0.000 0.000 0.213 30 L C 3.005 179.852 176.870 -0.039 0.000 1.100 30 L CA 0.772 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 0.458 123.261 122.820 -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 -0.273 4.254 4.527 -0.000 0.000 0.299 32 F C 2.180 177.951 175.800 -0.048 0.000 1.096 32 F CA 2.462 60.447 58.000 -0.024 0.000 1.227 32 F CB -0.484 38.522 39.000 0.009 0.000 0.983 32 F HN 0.047 nan 8.300 nan 0.000 0.482 33 V N 0.816 120.788 119.914 0.095 0.000 2.282 33 V HA -0.367 3.753 4.120 0.000 0.000 0.249 33 V C 2.129 178.178 176.094 -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 0.019 120.392 120.400 -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 -0.018 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 0.321 120.643 120.400 -0.131 0.000 2.147 35 K HA -0.027 4.293 4.320 0.000 0.000 0.205 35 K C 1.614 178.108 176.600 -0.176 0.000 1.049 35 K CA 0.539 56.730 56.287 -0.159 0.000 0.936 35 K CB 0.104 32.476 32.500 -0.213 0.000 0.722 35 K HN 0.348 nan 8.250 nan 0.000 0.446 36 I N -2.674 117.766 120.570 -0.216 0.000 3.660 36 I HA 0.343 4.513 4.170 0.000 0.000 0.285 36 I C -0.510 175.642 176.117 0.060 0.000 1.266 36 I CA -0.942 60.294 61.300 -0.108 0.000 0.987 36 I CB 1.243 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 0.225 120.659 120.400 0.058 0.000 2.837 37 D HA 0.309 4.949 4.640 0.000 0.000 0.220 37 D C -2.452 173.666 176.300 -0.302 0.000 1.236 37 D CA -1.534 52.388 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 1.395 178.536 177.300 -0.265 0.000 1.147 38 P CA 1.758 64.410 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 2.174 39 R HA -0.239 4.101 4.340 0.000 0.000 0.253 39 R C 1.355 177.615 176.300 -0.066 0.000 1.165 39 R CA 2.324 58.352 56.100 -0.121 0.000 0.984 39 R CB -1.040 29.196 30.300 -0.106 0.000 0.873 39 R HN 0.265 nan 8.270 nan 0.000 0.456 40 D N -0.261 120.113 120.400 -0.043 0.000 2.137 40 D HA -0.028 4.612 4.640 0.000 0.000 0.202 40 D C 1.209 177.540 176.300 0.052 0.000 0.970 40 D CA 1.321 55.328 54.000 0.011 0.000 0.837 40 D CB 0.079 40.897 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 -1.099 173.981 174.990 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 -1.125 175.234 176.300 0.099 0.000 0.976 42 R CA -0.611 55.510 56.100 0.035 0.000 0.963 42 R CB 1.452 31.607 30.300 -0.242 0.000 1.150 42 R HN 0.671 nan 8.270 nan 0.000 0.478 43 L N 1.540 122.809 121.223 0.077 0.000 2.334 43 L HA 0.481 4.821 4.340 0.000 0.000 0.275 43 L C -0.004 176.943 176.870 0.128 0.000 1.036 43 L CA -0.613 54.253 54.840 0.044 0.000 0.807 43 L CB 1.373 43.359 42.059 -0.123 0.000 1.231 43 L HN 0.419 nan 8.230 nan 0.000 0.438 44 K N 2.624 123.097 120.400 0.122 0.000 2.507 44 K HA 0.482 4.802 4.320 0.000 0.000 0.253 44 K C -1.484 175.127 176.600 0.020 0.000 0.969 44 K CA -0.501 55.851 56.287 0.108 0.000 0.908 44 K CB 1.579 34.168 32.500 0.149 0.000 1.127 44 K HN 0.376 nan 8.250 nan 0.000 0.437 45 V N 3.253 123.180 119.914 0.022 0.000 2.546 45 V HA 0.548 4.668 4.120 0.000 0.000 0.284 45 V C 0.829 176.896 176.094 -0.045 0.000 1.050 45 V CA -0.130 62.229 62.300 0.098 0.000 0.981 45 V CB 1.290 33.266 31.823 0.254 0.000 0.990 45 V HN 0.962 nan 8.190 nan 0.000 0.474 46 G N 2.690 111.494 108.800 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 -0.092 120.293 120.400 -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 1.692 57.997 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 2.448 117.032 114.554 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 -1.429 119.476 121.223 -0.530 0.000 2.316 52 L HA 0.302 4.642 4.340 0.000 0.000 0.207 52 L C 1.116 177.179 176.870 -1.345 0.000 1.070 52 L CA 0.786 54.985 54.840 -1.068 0.000 0.820 52 L CB 0.147 41.251 42.059 -1.592 0.000 0.992 52 L HN 0.234 nan 8.230 nan 0.000 0.466 53 F N -0.570 119.213 119.950 -0.278 0.000 2.729 53 F HA 0.457 4.984 4.527 -0.000 0.000 0.315 53 F C 1.414 177.033 175.800 -0.301 0.000 1.102 53 F CA -0.064 57.781 58.000 -0.258 0.000 1.204 53 F CB 0.024 38.839 39.000 -0.307 0.000 1.052 53 F HN 0.046 nan 8.300 nan 0.000 0.551 54 G N 2.648 111.141 108.800 -0.513 0.000 2.682 54 G HA2 -0.283 3.677 3.960 0.000 0.000 0.256 54 G HA3 -0.283 3.677 3.960 0.000 0.000 0.256 54 G C -1.555 172.817 174.900 -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 1.604 64.717 63.100 0.021 0.000 0.769 55 P CB 0.131 31.959 31.700 0.213 0.000 0.807 56 Q N 0.127 119.933 119.800 0.010 0.000 2.061 56 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 56 Q C 1.893 177.959 176.000 0.110 0.000 0.984 56 Q CA 1.612 57.451 55.803 0.061 0.000 0.846 56 Q CB -1.505 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 -0.530 119.412 119.950 -0.014 0.000 2.269 57 F HA -0.107 4.420 4.527 0.000 0.000 0.301 57 F C 1.719 177.531 175.800 0.020 0.000 1.082 57 F CA 0.941 58.937 58.000 -0.007 0.000 1.360 57 F CB -0.123 38.894 39.000 0.028 0.000 1.041 57 F HN -0.031 nan 8.300 nan 0.000 0.512 58 V N 0.872 120.818 119.914 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 1.827 64.127 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 -0.068 120.427 120.500 -0.007 0.000 2.092 59 R HA -0.134 4.206 4.340 0.000 0.000 0.231 59 R C 2.262 178.533 176.300 -0.049 0.000 1.119 59 R CA 1.414 57.513 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 0.974 121.110 120.200 -0.107 0.000 2.051 60 E HA -0.168 4.182 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 1.117 57.435 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 0.279 nan 8.360 nan 0.000 0.449 61 L N 0.629 121.655 121.223 -0.328 0.000 2.131 61 L HA -0.222 4.118 4.340 0.000 0.000 0.210 61 L C 2.452 179.306 176.870 -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 41.423 42.059 -0.426 0.000 0.903 61 L HN 0.160 nan 8.230 nan 0.000 0.435 62 Q N -0.698 119.089 119.800 -0.021 0.000 2.187 62 Q HA -0.192 4.148 4.340 0.000 0.000 0.199 62 Q C 2.205 178.232 176.000 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 0.042 0.000 0.929 62 Q HN 0.308 nan 8.270 nan 0.000 0.453 63 Q N 0.872 120.682 119.800 0.017 0.000 2.170 63 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 63 Q C 1.206 177.223 176.000 0.029 0.000 0.976 63 Q CA 1.389 57.201 55.803 0.015 0.000 0.858 63 Q CB 0.179 28.917 28.738 0.000 0.000 0.907 63 Q HN 0.179 nan 8.270 nan 0.000 0.433 64 R N -1.642 118.898 120.500 0.068 0.000 2.313 64 R HA 0.164 4.504 4.340 0.000 0.000 0.199 64 R C 0.971 177.312 176.300 0.069 0.000 0.958 64 R CA 0.598 56.765 56.100 0.112 0.000 1.047 64 R CB 0.275 30.718 30.300 0.239 0.000 0.955 64 R HN 0.400 nan 8.270 nan 0.000 0.481 65 G N 0.476 109.306 108.800 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 -0.324 44.744 45.100 -0.055 0.000 0.627 65 G HN 0.187 nan 8.290 nan 0.000 0.522 66 F N 1.732 121.642 119.950 -0.067 0.000 2.440 66 F HA 0.508 5.035 4.527 -0.000 0.000 0.323 66 F C 0.725 176.472 175.800 -0.088 0.000 1.192 66 F CA -0.310 57.640 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 1.757 122.192 120.400 0.059 0.000 2.280 67 D HA 0.312 4.952 4.640 0.000 0.000 0.243 67 D C -0.190 176.148 176.300 0.062 0.000 1.129 67 D CA -0.076 53.883 54.000 -0.069 0.000 0.848 67 D CB 0.806 41.240 40.800 -0.611 0.000 1.107 67 D HN 0.047 nan 8.370 nan 0.000 0.471 68 I N 2.100 122.795 120.570 0.207 0.000 2.498 68 I HA 0.319 4.489 4.170 0.000 0.000 0.301 68 I C -0.152 176.228 176.117 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 7.284 127.355 119.950 0.202 0.000 2.366 69 F HA 0.426 4.953 4.527 -0.000 0.000 0.366 69 F C -0.878 174.934 175.800 0.019 0.000 1.096 69 F CA -1.787 56.303 58.000 0.152 0.000 1.060 69 F CB 0.914 40.022 39.000 0.181 0.000 1.282 69 F HN 0.252 nan 8.300 nan 0.000 0.450 70 L N 6.245 127.506 121.223 0.063 0.000 2.407 70 L HA 0.240 4.580 4.340 0.000 0.000 0.282 70 L C -0.500 176.028 176.870 -0.570 0.000 1.110 70 L CA 0.352 55.049 54.840 -0.239 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 4.643 124.580 120.400 -0.772 0.000 2.493 71 D HA 0.226 4.866 4.640 0.000 0.000 0.235 71 D C 0.351 176.326 176.300 -0.542 0.000 1.117 71 D CA -0.038 53.439 54.000 -0.871 0.000 0.930 71 D CB 0.228 40.403 40.800 -1.041 0.000 1.010 71 D HN 0.637 nan 8.370 nan 0.000 0.514 72 L N 2.151 123.011 121.223 -0.605 0.000 2.766 72 L HA 0.243 4.583 4.340 0.000 0.000 0.242 72 L C 0.629 177.257 176.870 -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 41.608 42.059 -0.672 0.000 1.241 72 L HN 0.290 nan 8.230 nan 0.000 0.522 73 K N 1.463 121.599 120.400 -0.439 0.000 3.540 73 K HA -0.204 4.116 4.320 0.000 0.000 0.274 73 K C -0.348 176.288 176.600 0.060 0.000 0.890 73 K CA 0.370 56.509 56.287 -0.246 0.000 0.701 73 K CB -1.755 30.618 32.500 -0.211 0.000 1.523 73 K HN 0.171 nan 8.250 nan 0.000 0.450 74 F N 0.901 120.878 119.950 0.045 0.000 2.635 74 F HA -0.105 4.422 4.527 -0.000 0.000 0.379 74 F C 1.500 177.430 175.800 0.217 0.000 1.094 74 F CA 0.285 58.342 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 2.666 121.904 119.070 0.280 0.000 2.734 75 H HA 0.166 4.722 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 -0.660 55.489 56.048 0.169 0.000 1.514 75 H CB 0.135 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 1.633 122.127 120.400 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 -1.439 59.872 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 -1.371 117.363 118.700 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 2.122 55.241 53.050 0.116 0.000 0.851 79 N CB -0.415 38.131 38.487 0.098 0.000 1.027 79 N HN 0.085 nan 8.380 nan 0.000 0.422 80 T N 1.243 115.837 114.554 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 68.276 68.868 -0.041 0.000 0.863 80 T HN 0.442 nan 8.240 nan 0.000 0.436 81 A N 1.841 124.640 122.820 -0.035 0.000 1.869 81 A HA -0.072 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 2.502 54.506 52.037 -0.055 0.000 0.638 81 A CB -1.443 17.583 19.000 0.044 0.000 0.831 81 A HN 0.554 nan 8.150 nan 0.000 0.450 82 A N -1.604 121.199 122.820 -0.030 0.000 1.908 82 A HA -0.248 4.072 4.320 0.000 0.000 0.218 82 A C 2.080 179.587 177.584 -0.129 0.000 1.181 82 A CA 1.803 53.798 52.037 -0.071 0.000 0.627 82 A CB -1.030 17.911 19.000 -0.099 0.000 0.818 82 A HN 0.730 nan 8.150 nan 0.000 0.445 83 H N -0.670 118.362 119.070 -0.063 0.000 2.353 83 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 83 H C 2.619 177.877 175.328 -0.116 0.000 1.090 83 H CA 1.449 57.462 56.048 -0.059 0.000 1.327 83 H CB -0.368 29.357 29.762 -0.061 0.000 1.383 83 H HN 0.546 nan 8.280 nan 0.000 0.508 84 A N 0.752 123.472 122.820 -0.166 0.000 1.858 84 A HA -0.135 4.185 4.320 0.000 0.000 0.216 84 A C 2.851 180.307 177.584 -0.214 0.000 1.190 84 A CA 1.703 53.457 52.037 -0.472 0.000 0.617 84 A CB -1.026 17.150 19.000 -1.374 0.000 0.827 84 A HN 0.200 nan 8.150 nan 0.000 0.443 85 V N -0.077 119.786 119.914 -0.084 0.000 2.282 85 V HA -0.327 3.793 4.120 0.000 0.000 0.249 85 V C 3.053 179.139 176.094 -0.013 0.000 1.057 85 V CA 2.252 64.618 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 1.845 53.855 52.037 -0.045 0.000 0.635 86 A CB -0.663 18.443 19.000 0.176 0.000 0.810 86 A HN 0.602 nan 8.150 nan 0.000 0.445 87 A N -0.193 122.646 122.820 0.032 0.000 1.972 87 A HA 0.182 4.502 4.320 0.000 0.000 0.219 87 A C 2.419 180.032 177.584 0.050 0.000 1.169 87 A CA 1.913 53.992 52.037 0.069 0.000 0.635 87 A CB -0.767 18.279 19.000 0.077 0.000 0.810 87 A HN 0.948 nan 8.150 nan 0.000 0.446 88 A N -0.155 122.683 122.820 0.031 0.000 1.872 88 A HA 0.266 4.586 4.320 0.000 0.000 0.214 88 A C 2.476 180.000 177.584 -0.100 0.000 1.187 88 A CA 1.675 53.722 52.037 0.017 0.000 0.614 88 A CB -1.012 18.021 19.000 0.056 0.000 0.826 88 A HN 1.055 nan 8.150 nan 0.000 0.442 89 A N -0.134 122.507 122.820 -0.297 0.000 2.024 89 A HA -0.209 4.111 4.320 0.000 0.000 0.220 89 A C 1.735 179.091 177.584 -0.380 0.000 1.164 89 A CA 1.877 53.551 52.037 -0.606 0.000 0.643 89 A CB -0.502 17.547 19.000 -1.585 0.000 0.806 89 A HN 0.500 nan 8.150 nan 0.000 0.451 90 D N -0.402 119.911 120.400 -0.145 0.000 2.149 90 D HA -0.052 4.588 4.640 0.000 0.000 0.201 90 D C 1.871 178.215 176.300 0.074 0.000 0.972 90 D CA 0.655 54.705 54.000 0.084 0.000 0.835 90 D CB -0.194 40.695 40.800 0.149 0.000 0.966 90 D HN 0.434 nan 8.370 nan 0.000 0.476 91 L N -0.024 121.235 121.223 0.060 0.000 2.191 91 L HA -0.111 4.229 4.340 0.000 0.000 0.212 91 L C 1.568 178.483 176.870 0.075 0.000 1.103 91 L CA 1.272 56.165 54.840 0.088 0.000 0.769 91 L CB -0.122 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 -0.665 108.161 108.800 0.044 0.000 2.175 92 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 92 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 92 G C 0.417 175.360 174.900 0.072 0.000 0.982 92 G CA 0.205 45.338 45.100 0.054 0.000 0.641 92 G HN 0.374 nan 8.290 nan 0.000 0.527 93 V N -1.763 118.194 119.914 0.072 0.000 3.083 93 V HA 0.436 4.556 4.120 0.000 0.000 0.303 93 V C 1.095 177.267 176.094 0.129 0.000 1.151 93 V CA 0.150 62.521 62.300 0.118 0.000 1.275 93 V CB 0.534 32.416 31.823 0.097 0.000 0.950 93 V HN 0.960 nan 8.190 nan 0.000 0.506 97 N N 1.885 120.520 118.700 -0.108 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 1.946 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 1.750 121.576 119.914 -0.147 0.000 3.077 98 V HA 0.154 4.274 4.120 0.000 0.000 0.299 98 V C -1.091 174.942 176.094 -0.102 0.000 1.276 98 V CA -0.751 61.526 62.300 -0.039 0.000 0.993 98 V CB 2.138 33.988 31.823 0.046 0.000 1.076 98 V HN 0.668 nan 8.190 nan 0.000 0.434 99 H N 3.049 122.079 119.070 -0.066 0.000 2.668 99 H HA 0.405 4.961 4.556 -0.000 0.000 0.303 99 H C 0.935 176.152 175.328 -0.186 0.000 1.074 99 H CA 0.570 56.501 56.048 -0.196 0.000 1.406 99 H CB 2.063 31.541 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 2.128 179.685 177.584 -0.044 0.000 1.169 100 A CA 1.538 53.546 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 -0.013 4.457 4.470 0.000 0.000 0.245 101 S C 1.582 176.211 174.600 0.048 0.000 0.976 101 S CA 0.718 58.901 58.200 -0.028 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 0.872 109.681 108.800 0.015 0.000 2.985 102 G HA2 0.468 4.428 3.960 0.000 0.000 0.209 102 G HA3 0.468 4.428 3.960 0.000 0.000 0.209 102 G C 0.655 175.640 174.900 0.141 0.000 1.165 102 G CA 0.013 45.245 45.100 0.219 0.000 0.776 102 G HN 0.928 nan 8.290 nan 0.000 0.541 103 G N -1.702 107.148 108.800 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 -0.089 45.047 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 54.150 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 0.964 nan 8.150 nan 0.000 0.443 109 A N 1.822 124.648 122.820 0.009 0.000 1.883 109 A HA 0.278 4.598 4.320 0.000 0.000 0.217 109 A C 2.492 180.078 177.584 0.003 0.000 1.186 109 A CA 2.506 54.546 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 -0.239 122.590 122.820 0.016 0.000 1.858 110 A HA -0.194 4.126 4.320 0.000 0.000 0.216 110 A C 2.235 179.828 177.584 0.015 0.000 1.190 110 A CA 2.010 54.060 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 -0.065 120.440 120.500 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 2.260 58.363 56.100 0.005 0.000 0.935 111 R CB -0.463 29.834 30.300 -0.004 0.000 0.853 111 R HN 0.672 nan 8.270 nan 0.000 0.433 112 E N -0.223 119.983 120.200 0.010 0.000 2.070 112 E HA -0.222 4.128 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 1.376 57.784 56.400 0.012 0.000 0.805 112 E CB -0.235 29.465 29.700 -0.000 0.000 0.744 112 E HN 0.561 nan 8.360 nan 0.000 0.451 113 A N 0.558 123.392 122.820 0.023 0.000 2.139 113 A HA -0.175 4.145 4.320 0.000 0.000 0.221 113 A C 1.994 179.686 177.584 0.180 0.000 1.159 113 A CA 1.117 53.184 52.037 0.050 0.000 0.662 113 A CB -0.409 18.591 19.000 0.001 0.000 0.796 113 A HN 0.179 nan 8.150 nan 0.000 0.463 114 L N -1.430 119.883 121.223 0.149 0.000 2.463 114 L HA -0.015 4.325 4.340 0.000 0.000 0.219 114 L C 2.223 179.255 176.870 0.270 0.000 1.088 114 L CA 0.129 55.114 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 0.981 120.972 119.914 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 2.065 64.409 62.300 0.074 0.000 1.061 115 V CB -1.609 30.231 31.823 0.028 0.000 0.656 115 V HN 0.367 nan 8.190 nan 0.000 0.455 116 P HA -0.102 nan 4.420 nan 0.000 0.223 116 P C 1.129 178.239 177.300 -0.317 0.000 1.144 116 P CA 1.406 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 -2.264 117.683 119.950 -0.005 0.000 2.731 117 F HA 0.322 4.849 4.527 0.000 0.000 0.298 117 F C 2.072 177.873 175.800 0.002 0.000 1.106 117 F CA 0.519 58.520 58.000 0.002 0.000 1.329 117 F CB -0.904 38.098 39.000 0.005 0.000 1.100 117 F HN -0.064 nan 8.300 nan 0.000 0.592 118 G N 1.369 110.264 108.800 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 46.460 45.100 0.089 0.000 0.979 118 G HN 0.296 nan 8.290 nan 0.000 0.549 119 K N 0.750 121.190 120.400 0.066 0.000 2.288 119 K HA 0.062 4.382 4.320 0.000 0.000 0.201 119 K C 1.744 178.382 176.600 0.063 0.000 1.048 119 K CA 1.812 58.131 56.287 0.054 0.000 0.956 119 K CB -0.132 32.395 32.500 0.046 0.000 0.746 119 K HN 0.403 nan 8.250 nan 0.000 0.461 120 D N 0.348 120.804 120.400 0.093 0.000 2.340 120 D HA 0.089 4.729 4.640 0.000 0.000 0.220 120 D C -0.377 175.964 176.300 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 2.518 125.373 122.820 0.058 0.000 2.440 121 A HA 0.336 4.656 4.320 0.000 0.000 0.251 121 A C -1.859 175.671 177.584 -0.091 0.000 1.089 121 A CA -0.855 51.167 52.037 -0.024 0.000 0.779 121 A CB 0.192 19.202 19.000 0.017 0.000 1.022 121 A HN -0.013 nan 8.150 nan 0.000 0.492 122 P HA 0.268 nan 4.420 nan 0.000 0.275 122 P C -0.670 176.479 177.300 -0.251 0.000 1.266 122 P CA -0.388 62.591 63.100 -0.201 0.000 0.793 122 P CB 0.512 32.104 31.700 -0.179 0.000 1.074 123 L N 0.416 121.395 121.223 -0.408 0.000 2.331 123 L HA 0.191 4.531 4.340 0.000 0.000 0.278 123 L C 0.603 177.285 176.870 -0.314 0.000 1.106 123 L CA -0.595 54.004 54.840 -0.402 0.000 0.824 123 L CB 0.209 41.881 42.059 -0.645 0.000 1.142 123 L HN 0.241 nan 8.230 nan 0.000 0.443 124 L N 5.469 126.568 121.223 -0.207 0.000 2.265 124 L HA 0.559 4.899 4.340 0.000 0.000 0.289 124 L C -0.703 176.082 176.870 -0.143 0.000 1.033 124 L CA 0.142 54.895 54.840 -0.145 0.000 0.814 124 L CB 0.818 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 -0.263 175.781 176.117 -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 4.518 127.270 122.820 -0.114 0.000 2.330 126 A HA 0.794 5.114 4.320 0.000 0.000 0.327 126 A C -0.742 176.758 177.584 -0.140 0.000 1.155 126 A CA -0.678 51.293 52.037 -0.110 0.000 0.803 126 A CB 1.071 20.029 19.000 -0.069 0.000 1.208 126 A HN 0.445 nan 8.150 nan 0.000 0.477 127 V N 3.081 122.874 119.914 -0.200 0.000 2.508 127 V HA 0.236 4.356 4.120 0.000 0.000 0.281 127 V C 1.540 177.560 176.094 -0.123 0.000 1.041 127 V CA 0.686 62.860 62.300 -0.210 0.000 1.016 127 V CB 0.607 32.165 31.823 -0.442 0.000 0.984 127 V HN 1.215 nan 8.190 nan 0.000 0.478 128 T N 3.613 118.129 114.554 -0.063 0.000 3.259 128 T HA 0.174 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 2.737 122.670 119.914 0.032 0.000 2.427 129 V HA 0.424 4.544 4.120 0.000 0.000 0.286 129 V C 0.210 176.358 176.094 0.089 0.000 1.034 129 V CA -1.009 61.350 62.300 0.099 0.000 0.893 129 V CB 1.185 33.098 31.823 0.150 0.000 0.982 129 V HN 0.510 nan 8.190 nan 0.000 0.452 130 L N 3.980 125.267 121.223 0.107 0.000 2.453 130 L HA 0.086 4.426 4.340 0.000 0.000 0.272 130 L C 2.040 178.947 176.870 0.061 0.000 1.182 130 L CA 0.216 55.103 54.840 0.080 0.000 0.858 130 L CB 1.121 43.238 42.059 0.097 0.000 1.120 130 L HN 0.984 nan 8.230 nan 0.000 0.474 131 T N -1.665 112.914 114.554 0.042 0.000 2.897 131 T HA -0.116 4.234 4.350 0.000 0.000 0.271 131 T C 1.079 175.798 174.700 0.032 0.000 1.084 131 T CA 0.843 62.962 62.100 0.032 0.000 1.123 131 T CB -0.240 68.642 68.868 0.023 0.000 0.865 131 T HN 0.688 nan 8.240 nan 0.000 0.496 135 A N 0.609 123.446 122.820 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 2.469 54.519 52.037 0.021 0.000 0.645 135 A CB -0.814 18.198 19.000 0.019 0.000 0.807 135 A HN 0.553 nan 8.150 nan 0.000 0.453 136 S N 0.068 115.775 115.700 0.012 0.000 2.423 136 S HA -0.157 4.313 4.470 0.000 0.000 0.231 136 S C 1.149 175.754 174.600 0.008 0.000 1.014 136 S CA 1.505 59.710 58.200 0.008 0.000 0.965 136 S CB -0.465 62.740 63.200 0.008 0.000 0.785 136 S HN 0.619 nan 8.310 nan 0.000 0.495 137 D N 1.695 122.103 120.400 0.014 0.000 2.201 137 D HA 0.190 4.830 4.640 0.000 0.000 0.209 137 D C 1.773 178.080 176.300 0.012 0.000 0.961 137 D CA 0.534 54.544 54.000 0.016 0.000 0.861 137 D CB -0.296 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 0.528 121.757 121.223 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 1.898 177.982 176.094 -0.018 0.000 1.051 139 V CA 1.873 64.160 62.300 -0.020 0.000 1.048 139 V CB -0.254 31.563 31.823 -0.011 0.000 0.666 139 V HN 0.463 nan 8.190 nan 0.000 0.456 140 D N 0.170 120.564 120.400 -0.010 0.000 2.311 140 D HA -0.046 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 -0.114 40.686 40.800 -0.001 0.000 0.915 140 D HN 0.398 nan 8.370 nan 0.000 0.497 141 L N -0.395 120.816 121.223 -0.019 0.000 2.365 141 L HA 0.506 4.846 4.340 0.000 0.000 0.267 141 L C 1.417 178.263 176.870 -0.039 0.000 1.033 141 L CA -1.191 53.634 54.840 -0.025 0.000 0.802 141 L CB 0.902 42.944 42.059 -0.028 0.000 1.267 141 L HN -0.158 nan 8.230 nan 0.000 0.457 145 L N 2.977 124.172 121.223 -0.048 0.000 2.132 145 L HA 0.507 4.847 4.340 0.000 0.000 0.165 145 L C 1.243 178.122 176.870 0.016 0.000 0.732 145 L CA 1.365 56.201 54.840 -0.006 0.000 1.319 145 L CB -0.967 41.089 42.059 -0.006 0.000 1.395 145 L HN 0.799 nan 8.230 nan 0.000 0.421 146 S N -2.929 112.809 115.700 0.063 0.000 2.588 146 S HA 0.423 4.893 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 -1.046 57.198 58.200 0.072 0.000 0.824 146 S CB 1.688 64.924 63.200 0.060 0.000 1.126 146 S HN 0.177 nan 8.310 nan 0.000 0.464 147 P HA -0.162 nan 4.420 nan 0.000 0.203 147 P C 1.827 179.218 177.300 0.152 0.000 1.087 147 P CA 2.763 65.944 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 -0.438 122.436 122.820 0.089 0.000 1.929 148 A HA -0.348 3.972 4.320 0.000 0.000 0.221 148 A C 2.056 179.743 177.584 0.173 0.000 1.211 148 A CA 2.730 54.812 52.037 0.075 0.000 0.657 148 A CB -1.800 17.211 19.000 0.018 0.000 0.827 148 A HN 0.217 nan 8.150 nan 0.000 0.462 149 D N -1.783 118.718 120.400 0.168 0.000 2.095 149 D HA -0.187 4.453 4.640 0.000 0.000 0.192 149 D C 1.790 178.254 176.300 0.273 0.000 0.990 149 D CA 1.859 55.978 54.000 0.197 0.000 0.836 149 D CB -0.754 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 1.682 59.850 58.100 0.114 0.000 1.123 150 Y CB -0.997 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 -0.346 3.974 4.320 0.000 0.000 0.220 151 A C 2.299 180.026 177.584 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 18.083 19.000 0.289 0.000 0.820 151 A HN 0.695 nan 8.150 nan 0.000 0.451 152 E N -0.674 119.775 120.200 0.416 0.000 2.051 152 E HA -0.254 4.096 4.350 0.000 0.000 0.192 152 E C 2.303 178.954 176.600 0.086 0.000 0.991 152 E CA 1.301 57.868 56.400 0.279 0.000 0.799 152 E CB -0.155 29.817 29.700 0.453 0.000 0.748 152 E HN 0.631 nan 8.360 nan 0.000 0.449 153 R N 0.006 120.560 120.500 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 1.569 57.698 56.100 0.049 0.000 0.943 153 R CB -0.286 30.079 30.300 0.109 0.000 0.846 153 R HN 0.144 nan 8.270 nan 0.000 0.431 154 L N 0.880 122.004 121.223 -0.166 0.000 1.989 154 L HA -0.160 4.180 4.340 0.000 0.000 0.211 154 L C 2.659 179.426 176.870 -0.172 0.000 1.071 154 L CA 2.229 56.951 54.840 -0.197 0.000 0.749 154 L CB -1.057 40.824 42.059 -0.298 0.000 0.890 154 L HN 0.351 nan 8.230 nan 0.000 0.431 155 A N -0.704 121.984 122.820 -0.220 0.000 1.917 155 A HA -0.232 4.088 4.320 0.000 0.000 0.219 155 A C 2.500 179.791 177.584 -0.488 0.000 1.182 155 A CA 2.176 53.988 52.037 -0.375 0.000 0.633 155 A CB -1.014 17.530 19.000 -0.760 0.000 0.819 155 A HN 0.430 nan 8.150 nan 0.000 0.448 156 A N -0.716 121.952 122.820 -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 1.740 53.708 52.037 -0.116 0.000 0.620 156 A CB -0.643 18.416 19.000 0.100 0.000 0.822 156 A HN 0.685 nan 8.150 nan 0.000 0.443 157 L N -0.045 121.105 121.223 -0.121 0.000 2.083 157 L HA -0.112 4.228 4.340 0.000 0.000 0.209 157 L C 2.426 179.217 176.870 -0.131 0.000 1.083 157 L CA 2.705 57.487 54.840 -0.097 0.000 0.752 157 L CB -1.019 41.005 42.059 -0.059 0.000 0.899 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 T N -1.186 113.272 114.554 -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 1.500 63.526 62.100 -0.123 0.000 1.139 158 T CB -0.110 68.751 68.868 -0.013 0.000 0.871 158 T HN 0.419 nan 8.240 nan 0.000 0.454 159 Q N 1.572 121.055 119.800 -0.528 0.000 1.975 159 Q HA -0.114 4.226 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 1.738 57.065 55.803 -0.793 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 -0.576 119.673 120.400 -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 1.526 57.726 56.287 -0.145 0.000 0.926 160 K CB -0.446 31.996 32.500 -0.097 0.000 0.714 160 K HN 0.338 nan 8.250 nan 0.000 0.448 161 C N -0.033 119.201 119.300 -0.109 0.000 2.491 161 C HA 0.075 4.535 4.460 0.000 0.000 0.277 161 C C 1.582 176.531 174.990 -0.068 0.000 1.455 161 C CA 0.563 59.538 59.018 -0.071 0.000 1.758 161 C CB -1.268 26.441 27.740 -0.052 0.000 1.745 161 C HN 0.813 nan 8.230 nan 0.000 0.558 162 G N -0.182 108.558 108.800 -0.099 0.000 2.141 162 G HA2 -0.178 3.782 3.960 0.000 0.000 0.231 162 G HA3 -0.178 3.782 3.960 0.000 0.000 0.231 162 G C 0.036 174.905 174.900 -0.051 0.000 0.984 162 G CA -0.367 44.687 45.100 -0.078 0.000 0.660 162 G HN 0.436 nan 8.290 nan 0.000 0.525 163 L N 0.518 121.716 121.223 -0.041 0.000 2.464 163 L HA 0.228 4.568 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 0.221 55.070 54.840 0.014 0.000 0.818 163 L CB 0.285 42.363 42.059 0.031 0.000 1.102 163 L HN 0.044 nan 8.230 nan 0.000 0.473 164 D N 0.780 121.213 120.400 0.056 0.000 2.149 164 D HA 0.060 4.700 4.640 0.000 0.000 0.201 164 D C 0.879 177.260 176.300 0.135 0.000 0.972 164 D CA 0.877 54.918 54.000 0.069 0.000 0.835 164 D CB 0.451 41.218 40.800 -0.055 0.000 0.966 164 D HN 0.701 nan 8.370 nan 0.000 0.476 165 G N -1.019 107.772 108.800 -0.015 0.000 2.706 165 G HA2 0.517 4.477 3.960 0.000 0.000 0.307 165 G HA3 0.517 4.477 3.960 0.000 0.000 0.307 165 G C -1.677 172.860 174.900 -0.606 0.000 1.307 165 G CA -0.349 44.439 45.100 -0.520 0.000 0.790 165 G HN 0.015 nan 8.290 nan 0.000 0.503 166 V N -1.381 118.077 119.914 -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 -0.433 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 2.511 122.345 119.914 -0.134 0.000 2.448 167 V HA 0.749 4.869 4.120 0.000 0.000 0.295 167 V C -0.241 175.853 176.094 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 1.871 121.188 119.300 0.028 0.000 3.293 168 C HA 0.801 5.261 4.460 0.000 0.000 0.362 168 C C 0.075 175.069 174.990 0.007 0.000 1.539 168 C CA -0.926 58.120 59.018 0.047 0.000 1.201 168 C CB 1.274 29.089 27.740 0.125 0.000 1.770 168 C HN 0.730 nan 8.230 nan 0.000 0.440 169 S N -0.021 115.666 115.700 -0.021 0.000 2.592 169 S HA 0.509 4.979 4.470 0.000 0.000 0.271 169 S C 1.222 175.785 174.600 -0.062 0.000 1.326 169 S CA 0.302 58.483 58.200 -0.031 0.000 1.024 169 S CB 1.023 64.203 63.200 -0.034 0.000 0.921 169 S HN 1.956 nan 8.310 nan 0.000 0.527 170 A N 3.179 125.976 122.820 -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 0.877 52.888 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 -0.790 118.959 119.800 -0.085 0.000 2.387 171 Q HA 0.011 4.351 4.340 0.000 0.000 0.211 171 Q C 0.154 176.054 176.000 -0.167 0.000 0.952 171 Q CA 0.619 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 -0.964 119.076 120.200 -0.268 0.000 2.665 172 E HA 0.144 4.494 4.350 0.000 0.000 0.225 172 E C 1.130 177.425 176.600 -0.508 0.000 0.922 172 E CA 0.279 56.353 56.400 -0.543 0.000 1.242 172 E CB 0.447 29.579 29.700 -0.947 0.000 1.197 172 E HN 0.239 nan 8.360 nan 0.000 0.581 173 A N 0.883 123.566 122.820 -0.227 0.000 2.234 173 A HA -0.093 4.227 4.320 0.000 0.000 0.216 173 A C 1.852 179.442 177.584 0.010 0.000 1.167 173 A CA 1.228 53.233 52.037 -0.054 0.000 0.698 173 A CB -0.351 18.635 19.000 -0.023 0.000 0.779 173 A HN 0.126 nan 8.150 nan 0.000 0.475 174 V N -1.260 118.634 119.914 -0.034 0.000 2.599 174 V HA 0.010 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 1.070 63.375 62.300 0.009 0.000 1.107 174 V CB -0.861 30.954 31.823 -0.014 0.000 0.808 174 V HN 0.546 nan 8.190 nan 0.000 0.486 175 R N -0.300 120.208 120.500 0.013 0.000 2.127 175 R HA -0.113 4.227 4.340 0.000 0.000 0.238 175 R C 2.217 178.652 176.300 0.226 0.000 1.134 175 R CA 1.777 57.921 56.100 0.073 0.000 0.975 175 R CB -0.243 30.090 30.300 0.054 0.000 0.865 175 R HN 0.536 nan 8.270 nan 0.000 0.447 176 F N 0.138 120.124 119.950 0.059 0.000 2.059 176 F HA -0.141 4.387 4.527 0.000 0.000 0.289 176 F C 2.398 178.310 175.800 0.187 0.000 1.128 176 F CA 0.316 58.434 58.000 0.197 0.000 1.181 176 F CB -0.217 39.002 39.000 0.365 0.000 1.012 176 F HN -0.051 nan 8.300 nan 0.000 0.473 177 K N 0.901 121.531 120.400 0.384 0.000 2.242 177 K HA -0.283 4.037 4.320 0.000 0.000 0.206 177 K C 1.746 178.440 176.600 0.156 0.000 1.045 177 K CA 1.625 58.060 56.287 0.246 0.000 0.930 177 K CB -0.391 32.198 32.500 0.149 0.000 0.726 177 K HN 0.244 nan 8.250 nan 0.000 0.462 178 Q N -0.194 119.668 119.800 0.103 0.000 1.941 178 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 178 Q C 1.706 177.674 176.000 -0.054 0.000 0.982 178 Q CA 2.292 58.109 55.803 0.023 0.000 0.839 178 Q CB -0.580 28.164 28.738 0.009 0.000 0.904 178 Q HN 0.076 nan 8.270 nan 0.000 0.427 179 V N 0.259 120.054 119.914 -0.200 0.000 2.867 179 V HA -0.112 4.008 4.120 0.000 0.000 0.260 179 V C 1.131 176.873 176.094 -0.586 0.000 1.099 179 V CA 1.446 63.461 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 -0.316 119.686 119.950 0.086 0.000 2.746 180 F HA 0.612 5.139 4.527 -0.000 0.000 0.313 180 F C 1.371 177.229 175.800 0.097 0.000 1.095 180 F CA 0.000 58.045 58.000 0.075 0.000 1.224 180 F CB -0.112 39.018 39.000 0.216 0.000 1.060 180 F HN 0.194 nan 8.300 nan 0.000 0.584 181 G N 0.839 109.770 108.800 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 0.273 175.280 174.900 0.178 0.000 1.389 181 G CA -0.561 44.634 45.100 0.158 0.000 0.845 181 G HN 0.008 nan 8.290 nan 0.000 0.572 182 Q N -0.004 119.866 119.800 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 1.746 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 0.138 120.418 120.200 0.134 0.000 2.016 183 E HA -0.037 4.313 4.350 0.000 0.000 0.190 183 E C 0.293 177.018 176.600 0.209 0.000 0.985 183 E CA 0.052 56.534 56.400 0.136 0.000 0.802 183 E CB -0.330 29.436 29.700 0.111 0.000 0.762 183 E HN 0.335 nan 8.360 nan 0.000 0.448 184 F N 3.245 123.220 119.950 0.041 0.000 2.506 184 F HA -0.050 4.477 4.527 -0.000 0.000 0.353 184 F C 0.547 176.363 175.800 0.027 0.000 1.194 184 F CA -0.334 57.669 58.000 0.005 0.000 1.048 184 F CB 0.071 39.069 39.000 -0.003 0.000 1.160 184 F HN -0.271 nan 8.300 nan 0.000 0.598 185 K N 6.707 127.076 120.400 -0.052 0.000 2.436 185 K HA 0.226 4.546 4.320 0.000 0.000 0.275 185 K C -0.569 175.872 176.600 -0.266 0.000 0.999 185 K CA -0.004 56.225 56.287 -0.095 0.000 0.980 185 K CB 0.936 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 2.664 123.828 121.223 -0.097 0.000 2.362 186 L HA 0.438 4.778 4.340 0.000 0.000 0.275 186 L C -0.753 176.124 176.870 0.012 0.000 0.998 186 L CA -1.158 53.629 54.840 -0.088 0.000 0.820 186 L CB 1.976 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 1.508 121.407 119.914 -0.025 0.000 2.407 187 V HA 0.435 4.555 4.120 0.000 0.000 0.291 187 V C -0.043 176.070 176.094 0.031 0.000 1.018 187 V CA -0.438 61.878 62.300 0.027 0.000 0.842 187 V CB 2.136 33.907 31.823 -0.086 0.000 0.996 187 V HN 0.859 nan 8.190 nan 0.000 0.426 188 T N 4.438 119.027 114.554 0.059 0.000 2.786 188 T HA 0.754 5.104 4.350 0.000 0.000 0.283 188 T C -2.838 171.897 174.700 0.058 0.000 0.992 188 T CA -1.948 60.179 62.100 0.044 0.000 0.954 188 T CB 2.425 71.309 68.868 0.026 0.000 0.934 188 T HN 0.398 nan 8.240 nan 0.000 0.440 189 P HA 0.674 nan 4.420 nan 0.000 0.328 189 P C 0.505 177.825 177.300 0.033 0.000 1.288 189 P CA -0.297 62.835 63.100 0.053 0.000 0.786 189 P CB 0.397 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 44.715 45.100 0.018 0.000 1.026 190 G HN 0.343 nan 8.290 nan 0.000 0.506 191 I N 1.247 121.829 120.570 0.021 0.000 2.371 191 I HA 0.371 4.541 4.170 0.000 0.000 0.282 191 I C 0.294 176.421 176.117 0.017 0.000 1.031 191 I CA -0.670 60.642 61.300 0.021 0.000 1.180 191 I CB 1.002 39.020 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 4.730 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 54.366 56.100 0.009 0.000 0.837 192 R CB 1.632 31.935 30.300 0.005 0.000 1.145 192 R HN 0.270 nan 8.270 nan 0.000 0.467 193 P HA 0.035 nan 4.420 nan 0.000 0.274 193 P C -0.451 176.855 177.300 0.010 0.000 1.470 193 P CA -0.438 62.670 63.100 0.013 0.000 1.001 193 P CB 0.475 32.186 31.700 0.018 0.000 1.332 194 Q N 2.204 122.009 119.800 0.007 0.000 3.174 194 Q HA -0.221 4.119 4.340 0.000 0.000 0.153 194 Q C 0.572 176.576 176.000 0.006 0.000 1.698 194 Q CA 1.016 56.822 55.803 0.006 0.000 0.327 194 Q CB -1.759 26.982 28.738 0.005 0.000 0.810 194 Q HN 0.784 nan 8.270 nan 0.000 0.397 195 G N 1.683 110.486 108.800 0.004 0.000 2.273 195 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 195 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 195 G C -0.088 174.814 174.900 0.003 0.000 1.047 195 G CA 0.241 45.343 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 0.020 174.620 174.600 -0.001 0.000 1.110 196 S CA -0.511 57.690 58.200 0.002 0.000 1.034 196 S CB 1.390 64.592 63.200 0.004 0.000 1.010 196 S HN 0.459 nan 8.310 nan 0.000 0.482 197 E N 2.839 123.036 120.200 -0.004 0.000 2.465 197 E HA 0.309 4.659 4.350 0.000 0.000 0.260 197 E C 0.775 177.371 176.600 -0.006 0.000 0.980 197 E CA 0.551 56.947 56.400 -0.006 0.000 0.927 197 E CB 0.870 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 1.312 53.347 52.037 -0.003 0.000 0.609 198 A CB -1.071 17.928 19.000 -0.001 0.000 0.860 198 A HN 1.044 nan 8.150 nan 0.000 0.448 199 G N 0.243 109.040 108.800 -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 1.130 121.528 120.400 -0.003 0.000 2.371 200 D HA 0.092 4.732 4.640 0.000 0.000 0.221 200 D C 1.183 177.487 176.300 0.007 0.000 0.986 200 D CA 1.060 55.061 54.000 0.002 0.000 0.899 200 D CB -0.094 40.708 40.800 0.003 0.000 0.902 200 D HN 0.508 nan 8.370 nan 0.000 0.530 201 Q N 0.089 119.892 119.800 0.005 0.000 2.392 201 Q HA 0.163 4.503 4.340 0.000 0.000 0.262 201 Q C 0.720 176.725 176.000 0.009 0.000 1.003 201 Q CA 0.209 56.016 55.803 0.008 0.000 0.888 201 Q CB 0.918 29.659 28.738 0.005 0.000 1.260 201 Q HN -0.070 nan 8.270 nan 0.000 0.435 202 R N 1.714 122.221 120.500 0.011 0.000 4.019 202 R HA 0.253 4.593 4.340 0.000 0.000 0.140 202 R C -0.115 176.190 176.300 0.008 0.000 1.486 202 R CA 0.127 56.233 56.100 0.011 0.000 1.119 202 R CB -0.266 30.043 30.300 0.015 0.000 1.357 202 R HN 0.503 nan 8.270 nan 0.000 0.449 203 R N 2.250 122.755 120.500 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 1.648 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 0.248 120.452 120.200 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 1.567 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 1.684 57.485 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 0.252 nan 8.270 nan 0.000 0.440 210 A N 1.871 124.690 122.820 -0.002 0.000 1.840 210 A HA -0.114 4.206 4.320 0.000 0.000 0.214 210 A C 2.101 179.682 177.584 -0.004 0.000 1.198 210 A CA 1.173 53.209 52.037 -0.001 0.000 0.608 210 A CB -0.719 18.285 19.000 0.007 0.000 0.839 210 A HN 0.378 nan 8.150 nan 0.000 0.443 211 L N 0.558 121.779 121.223 -0.004 0.000 2.263 211 L HA -0.140 4.200 4.340 0.000 0.000 0.216 211 L C 2.226 179.090 176.870 -0.010 0.000 1.111 211 L CA 2.430 57.264 54.840 -0.011 0.000 0.773 211 L CB -0.820 41.232 42.059 -0.011 0.000 0.906 211 L HN 0.311 nan 8.230 nan 0.000 0.439 212 S N 0.086 115.782 115.700 -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 -0.746 62.451 63.200 -0.006 0.000 0.882 212 S HN 0.685 nan 8.310 nan 0.000 0.445 213 A N 0.483 123.298 122.820 -0.007 0.000 2.076 213 A HA 0.277 4.597 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 1.585 53.618 52.037 -0.006 0.000 0.653 213 A CB -0.921 18.068 19.000 -0.017 0.000 0.801 213 A HN 1.125 nan 8.150 nan 0.000 0.455 214 G N -1.849 106.952 108.800 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 -0.753 119.161 119.914 -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 63.773 62.300 0.003 0.000 1.199 215 V CB 0.761 32.592 31.823 0.012 0.000 0.900 215 V HN 0.207 nan 8.190 nan 0.000 0.494 216 D N 2.877 123.259 120.400 -0.030 0.000 2.123 216 D HA 0.142 4.782 4.640 0.000 0.000 0.200 216 D C -0.126 175.932 176.300 -0.403 0.000 0.976 216 D CA 2.006 55.898 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 3.765 124.381 120.570 0.076 0.000 2.339 220 I HA 0.731 4.901 4.170 0.000 0.000 0.290 220 I C 1.116 177.250 176.117 0.029 0.000 0.994 220 I CA 0.740 62.071 61.300 0.051 0.000 1.191 220 I CB 1.702 39.737 38.000 0.059 0.000 1.343 220 I HN 0.674 nan 8.210 nan 0.000 0.458 221 G N 4.914 113.718 108.800 0.007 0.000 2.593 221 G HA2 0.093 4.053 3.960 0.000 0.000 0.212 221 G HA3 0.093 4.053 3.960 0.000 0.000 0.212 221 G C 1.320 176.184 174.900 -0.060 0.000 1.934 221 G CA -0.075 45.010 45.100 -0.026 0.000 0.861 221 G HN 0.473 nan 8.290 nan 0.000 0.629 222 R N 0.962 121.426 120.500 -0.061 0.000 2.081 222 R HA -0.031 4.309 4.340 0.000 0.000 0.235 222 R C -0.017 176.254 176.300 -0.047 0.000 1.131 222 R CA 1.609 57.663 56.100 -0.077 0.000 0.960 222 R CB -1.023 29.236 30.300 -0.067 0.000 0.856 222 R HN 0.281 nan 8.270 nan 0.000 0.436 223 P HA -0.229 nan 4.420 nan 0.000 0.220 223 P C 1.100 178.410 177.300 0.016 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 -1.315 118.610 119.914 0.018 0.000 2.599 224 V HA -0.106 4.014 4.120 0.000 0.000 0.245 224 V C 2.320 178.437 176.094 0.038 0.000 1.046 224 V CA 2.288 64.626 62.300 0.064 0.000 1.065 224 V CB -1.464 30.419 31.823 0.101 0.000 0.703 224 V HN 0.263 nan 8.190 nan 0.000 0.464 225 T N -2.674 111.834 114.554 -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 -0.448 175.539 176.000 -0.021 0.000 0.893 226 Q CA -0.433 55.329 55.803 -0.069 0.000 1.057 226 Q CB 0.457 29.149 28.738 -0.077 0.000 1.173 226 Q HN 0.621 nan 8.270 nan 0.000 0.449 227 S N -1.870 113.835 115.700 0.009 0.000 2.614 227 S HA 0.352 4.822 4.470 0.000 0.000 0.288 227 S C -0.284 174.345 174.600 0.049 0.000 1.137 227 S CA -0.834 57.383 58.200 0.028 0.000 0.992 227 S CB 1.899 65.122 63.200 0.038 0.000 1.026 227 S HN 0.102 nan 8.310 nan 0.000 0.486 228 V N 2.720 122.658 119.914 0.039 0.000 2.843 228 V HA 0.132 4.252 4.120 0.000 0.000 0.305 228 V C 0.446 176.576 176.094 0.060 0.000 1.120 228 V CA 1.340 63.667 62.300 0.046 0.000 1.254 228 V CB -0.232 31.610 31.823 0.033 0.000 0.901 228 V HN 1.283 nan 8.190 nan 0.000 0.503 229 D N 5.653 126.095 120.400 0.069 0.000 3.142 229 D HA -0.130 4.510 4.640 0.000 0.000 0.221 229 D C -1.338 175.020 176.300 0.096 0.000 1.193 229 D CA 0.845 54.888 54.000 0.072 0.000 0.900 229 D CB 0.101 40.928 40.800 0.045 0.000 0.886 229 D HN 0.603 nan 8.370 nan 0.000 0.399 230 P HA -0.139 nan 4.420 nan 0.000 0.216 230 P C 1.429 178.853 177.300 0.206 0.000 1.153 230 P CA 1.625 64.871 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 0.236 123.105 122.820 0.083 0.000 1.927 231 A HA -0.294 4.026 4.320 0.000 0.000 0.220 231 A C 2.513 180.100 177.584 0.005 0.000 1.185 231 A CA 2.558 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 0.173 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 2.668 58.489 55.803 0.030 0.000 0.837 232 Q CB -0.979 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 1.630 116.226 114.554 0.069 0.000 2.822 233 T HA -0.161 4.189 4.350 0.000 0.000 0.270 233 T C 1.543 176.293 174.700 0.083 0.000 1.064 233 T CA 1.110 63.254 62.100 0.074 0.000 1.131 233 T CB -0.244 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 1.104 122.389 121.223 0.104 0.000 2.007 234 L HA -0.028 4.312 4.340 0.000 0.000 0.205 234 L C 2.569 179.477 176.870 0.062 0.000 1.073 234 L CA 1.821 56.725 54.840 0.106 0.000 0.744 234 L CB -0.690 41.448 42.059 0.132 0.000 0.898 234 L HN 0.200 nan 8.230 nan 0.000 0.435 235 K N -0.177 120.247 120.400 0.039 0.000 2.074 235 K HA -0.234 4.086 4.320 0.000 0.000 0.209 235 K C 1.891 178.506 176.600 0.024 0.000 1.048 235 K CA 1.586 57.886 56.287 0.022 0.000 0.926 235 K CB -0.019 32.486 32.500 0.010 0.000 0.713 235 K HN 0.428 nan 8.250 nan 0.000 0.444 236 A N 1.924 124.762 122.820 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 1.953 54.006 52.037 0.026 0.000 0.622 236 A CB -0.896 18.122 19.000 0.030 0.000 0.846 236 A HN 0.374 nan 8.150 nan 0.000 0.447 237 I N 0.202 120.794 120.570 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 -0.124 4.616 4.740 0.000 0.000 0.193 238 N C 2.054 177.571 175.510 0.012 0.000 1.055 238 N CA 1.776 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 0.340 nan 8.380 nan 0.000 0.427 239 A N 1.228 124.054 122.820 0.011 0.000 1.903 239 A HA -0.206 4.114 4.320 0.000 0.000 0.219 239 A C 2.456 180.044 177.584 0.006 0.000 1.191 239 A CA 2.439 54.480 52.037 0.006 0.000 0.638 239 A CB -1.049 17.954 19.000 0.006 0.000 0.823 239 A HN 0.383 nan 8.150 nan 0.000 0.451 240 S N -0.269 115.437 115.700 0.010 0.000 2.413 240 S HA -0.162 4.308 4.470 0.000 0.000 0.237 240 S C 1.035 175.639 174.600 0.007 0.000 1.044 240 S CA 1.459 59.665 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 1.553 122.780 121.223 0.007 0.000 3.035 241 L HA 0.313 4.653 4.340 0.000 0.000 0.232 241 L C 0.333 177.202 176.870 -0.003 0.000 1.341 241 L CA -0.097 54.744 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