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 2ebj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILVTGFEPF GSLEHNPSQA LLDLLPSEVD GKPLRKAVLP VDAEALGEAL DATA SEQUENCE EDLHREGPKA VLHLGLAEDR PVLTLERLAV NLLDFPRPDN RGRVLEDLPI DATA SEQUENCE VPGGPLALPA RFPVKPVLAR WREAGIPGRP SLSAGSYLCN QAFYLSLYRL DATA SEQUENCE PEEVPVGFLH LPPDETLALK RPRPYVPLEV QARAVRLALE HL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 I N 4.368 124.937 120.570 -0.001 0.000 2.441 2 I HA 0.593 4.764 4.170 0.002 0.000 0.295 2 I C -1.860 174.250 176.117 -0.013 0.000 0.994 2 I CA -0.773 60.526 61.300 -0.003 0.000 1.144 2 I CB 1.512 39.516 38.000 0.006 0.000 1.314 2 I HN 0.757 nan 8.210 nan 0.000 0.445 3 L N 7.981 129.188 121.223 -0.027 0.000 2.275 3 L HA 0.642 4.983 4.340 0.002 0.000 0.288 3 L C -1.333 175.487 176.870 -0.084 0.000 1.046 3 L CA -0.661 54.154 54.840 -0.043 0.000 0.805 3 L CB 1.393 43.432 42.059 -0.033 0.000 1.193 3 L HN 0.481 nan 8.230 nan 0.000 0.426 4 V N 3.260 123.128 119.914 -0.077 0.000 2.531 4 V HA 0.490 4.611 4.120 0.002 0.000 0.301 4 V C 0.091 176.126 176.094 -0.099 0.000 1.034 4 V CA -0.510 61.729 62.300 -0.102 0.000 0.865 4 V CB 2.087 33.869 31.823 -0.069 0.000 0.995 4 V HN 0.881 nan 8.190 nan 0.000 0.424 5 T N 1.420 115.901 114.554 -0.121 0.000 2.924 5 T HA 0.936 5.288 4.350 0.002 0.000 0.291 5 T C -0.028 174.563 174.700 -0.181 0.000 1.045 5 T CA -0.262 61.763 62.100 -0.125 0.000 1.015 5 T CB 2.250 71.078 68.868 -0.068 0.000 1.103 5 T HN 0.997 nan 8.240 nan 0.000 0.496 6 G N -0.080 108.591 108.800 -0.215 0.000 2.949 6 G HA2 0.723 4.685 3.960 0.002 0.000 0.285 6 G HA3 0.723 4.685 3.960 0.002 0.000 0.285 6 G C -1.923 172.809 174.900 -0.279 0.000 1.395 6 G CA -1.030 43.974 45.100 -0.159 0.000 0.901 6 G HN 0.622 nan 8.290 nan 0.000 0.519 7 F N 0.149 120.094 119.950 -0.008 0.000 2.561 7 F HA 0.403 4.932 4.527 0.004 0.000 0.321 7 F C 0.768 176.590 175.800 0.036 0.000 1.065 7 F CA -0.771 57.230 58.000 0.003 0.000 0.934 7 F CB 2.188 41.182 39.000 -0.009 0.000 1.215 7 F HN 0.697 nan 8.300 nan 0.000 0.471 8 E N 2.228 122.584 120.200 0.259 0.000 2.391 8 E HA 0.302 4.653 4.350 0.002 0.000 0.255 8 E C -2.707 174.045 176.600 0.254 0.000 1.187 8 E CA -1.743 54.764 56.400 0.179 0.000 0.941 8 E CB 0.070 29.854 29.700 0.139 0.000 1.010 8 E HN 0.148 nan 8.360 nan 0.000 0.458 9 P HA 0.088 nan 4.420 nan 0.000 0.270 9 P C -1.084 176.381 177.300 0.275 0.000 1.223 9 P CA 0.114 63.315 63.100 0.168 0.000 0.785 9 P CB 0.180 31.915 31.700 0.058 0.000 0.923 10 F N -1.569 118.408 119.950 0.046 0.000 2.662 10 F HA 0.775 5.304 4.527 0.002 0.000 0.312 10 F C 0.720 176.543 175.800 0.039 0.000 1.113 10 F CA -0.347 57.682 58.000 0.049 0.000 0.951 10 F CB 0.481 39.520 39.000 0.065 0.000 1.344 10 F HN 0.689 nan 8.300 nan 0.000 0.462 11 G N 0.974 109.841 108.800 0.112 0.000 2.561 11 G HA2 -0.083 3.878 3.960 0.002 0.000 0.289 11 G HA3 -0.083 3.878 3.960 0.002 0.000 0.289 11 G C 0.916 175.781 174.900 -0.059 0.000 1.169 11 G CA 1.143 46.241 45.100 -0.004 0.000 0.980 11 G HN 1.919 nan 8.290 nan 0.000 0.550 12 S N -0.748 114.884 115.700 -0.113 0.000 2.548 12 S HA 0.762 5.233 4.470 0.002 0.000 0.215 12 S C 1.552 176.092 174.600 -0.099 0.000 0.976 12 S CA 1.629 59.780 58.200 -0.082 0.000 0.908 12 S CB -0.374 62.784 63.200 -0.069 0.000 0.781 12 S HN 2.329 nan 8.310 nan 0.000 0.519 13 L N 0.627 121.746 121.223 -0.174 0.000 2.426 13 L HA 0.840 5.182 4.340 0.002 0.000 0.271 13 L C 1.016 177.846 176.870 -0.066 0.000 1.169 13 L CA 0.321 55.075 54.840 -0.143 0.000 0.836 13 L CB -0.619 41.286 42.059 -0.257 0.000 1.112 13 L HN 0.550 nan 8.230 nan 0.000 0.465 14 E N 0.767 120.964 120.200 -0.004 0.000 2.538 14 E HA 0.359 4.710 4.350 0.002 0.000 0.207 14 E C 0.323 176.980 176.600 0.095 0.000 1.002 14 E CA 0.560 56.980 56.400 0.033 0.000 0.952 14 E CB -0.098 29.619 29.700 0.027 0.000 1.031 14 E HN 1.190 nan 8.360 nan 0.000 0.476 15 H N -0.276 118.778 119.070 -0.028 0.000 2.865 15 H HA 0.556 5.114 4.556 0.002 0.000 0.362 15 H C -1.632 173.702 175.328 0.010 0.000 1.114 15 H CA -0.783 55.263 56.048 -0.004 0.000 1.208 15 H CB 1.554 31.308 29.762 -0.014 0.000 1.727 15 H HN 0.084 nan 8.280 nan 0.000 0.534 16 N N 5.254 123.665 118.700 -0.482 0.000 2.491 16 N HA 0.226 4.967 4.740 0.002 0.000 0.274 16 N C -2.303 172.974 175.510 -0.389 0.000 1.023 16 N CA -2.228 50.680 53.050 -0.236 0.000 0.902 16 N CB 2.385 40.893 38.487 0.035 0.000 1.267 16 N HN 0.437 nan 8.380 nan 0.000 0.503 17 P HA -0.151 nan 4.420 nan 0.000 0.217 17 P C 1.265 178.554 177.300 -0.019 0.000 1.148 17 P CA 1.416 64.490 63.100 -0.044 0.000 0.828 17 P CB 0.292 32.054 31.700 0.104 0.000 0.783 18 S N -1.248 114.465 115.700 0.022 0.000 2.447 18 S HA -0.204 4.267 4.470 0.002 0.000 0.233 18 S C 2.116 176.711 174.600 -0.008 0.000 1.006 18 S CA 0.945 59.161 58.200 0.028 0.000 0.957 18 S CB -0.912 62.347 63.200 0.100 0.000 0.773 18 S HN 0.233 nan 8.310 nan 0.000 0.507 19 Q N 1.084 120.868 119.800 -0.028 0.000 2.134 19 Q HA 0.213 4.554 4.340 0.002 0.000 0.195 19 Q C 2.283 178.258 176.000 -0.041 0.000 0.958 19 Q CA 0.835 56.616 55.803 -0.037 0.000 0.840 19 Q CB -0.512 28.205 28.738 -0.034 0.000 0.918 19 Q HN 0.623 nan 8.270 nan 0.000 0.467 20 A N 1.345 124.124 122.820 -0.070 0.000 1.933 20 A HA -0.166 4.155 4.320 0.002 0.000 0.218 20 A C 2.050 179.645 177.584 0.018 0.000 1.175 20 A CA 1.162 53.197 52.037 -0.002 0.000 0.628 20 A CB -0.836 18.206 19.000 0.070 0.000 0.814 20 A HN 0.551 nan 8.150 nan 0.000 0.444 21 L N -0.286 120.942 121.223 0.008 0.000 2.079 21 L HA -0.177 4.165 4.340 0.002 0.000 0.210 21 L C 2.313 179.183 176.870 -0.000 0.000 1.081 21 L CA 1.362 56.208 54.840 0.009 0.000 0.752 21 L CB -0.265 41.794 42.059 0.001 0.000 0.896 21 L HN 0.441 nan 8.230 nan 0.000 0.433 22 L N -0.368 120.848 121.223 -0.011 0.000 2.081 22 L HA -0.288 4.053 4.340 0.002 0.000 0.212 22 L C 1.980 178.847 176.870 -0.005 0.000 1.080 22 L CA 1.366 56.197 54.840 -0.015 0.000 0.754 22 L CB -0.925 41.119 42.059 -0.025 0.000 0.893 22 L HN 0.337 nan 8.230 nan 0.000 0.433 23 D N -0.024 120.377 120.400 0.002 0.000 2.350 23 D HA -0.082 4.559 4.640 0.002 0.000 0.216 23 D C 2.101 178.407 176.300 0.010 0.000 0.968 23 D CA 0.993 54.997 54.000 0.007 0.000 0.894 23 D CB 0.083 40.892 40.800 0.014 0.000 0.909 23 D HN 0.389 nan 8.370 nan 0.000 0.520 24 L N -0.270 120.959 121.223 0.010 0.000 2.554 24 L HA 0.174 4.515 4.340 0.002 0.000 0.225 24 L C 0.862 177.738 176.870 0.009 0.000 1.104 24 L CA -0.065 54.782 54.840 0.011 0.000 0.866 24 L CB 0.230 42.297 42.059 0.014 0.000 1.047 24 L HN -0.120 nan 8.230 nan 0.000 0.468 25 L N 1.543 122.770 121.223 0.007 0.000 2.436 25 L HA 0.235 4.577 4.340 0.002 0.000 0.265 25 L C -1.661 175.215 176.870 0.009 0.000 1.168 25 L CA -1.696 53.149 54.840 0.009 0.000 0.815 25 L CB 0.168 42.230 42.059 0.005 0.000 1.109 25 L HN -0.116 nan 8.230 nan 0.000 0.462 26 P HA 0.096 nan 4.420 nan 0.000 0.275 26 P C -0.058 177.247 177.300 0.008 0.000 1.266 26 P CA -0.424 62.683 63.100 0.011 0.000 0.793 26 P CB 0.838 32.547 31.700 0.015 0.000 1.074 27 S N -1.182 114.522 115.700 0.007 0.000 2.522 27 S HA -0.025 4.446 4.470 0.002 0.000 0.227 27 S C 0.633 175.236 174.600 0.005 0.000 0.986 27 S CA 0.463 58.666 58.200 0.004 0.000 0.929 27 S CB -0.311 62.891 63.200 0.003 0.000 0.769 27 S HN 0.653 nan 8.310 nan 0.000 0.529 28 E N -1.006 119.199 120.200 0.007 0.000 2.401 28 E HA 0.618 4.969 4.350 0.002 0.000 0.280 28 E C -1.824 174.784 176.600 0.012 0.000 1.039 28 E CA -1.010 55.395 56.400 0.008 0.000 0.814 28 E CB 1.556 31.259 29.700 0.004 0.000 1.275 28 E HN -0.106 nan 8.360 nan 0.000 0.448 29 V N 1.044 120.966 119.914 0.012 0.000 2.808 29 V HA 0.247 4.368 4.120 0.002 0.000 0.308 29 V C -0.792 175.306 176.094 0.007 0.000 1.099 29 V CA -0.406 61.904 62.300 0.016 0.000 0.920 29 V CB 1.496 33.338 31.823 0.030 0.000 1.014 29 V HN 1.000 nan 8.190 nan 0.000 0.425 30 D N 2.714 123.115 120.400 0.001 0.000 3.077 30 D HA -0.166 4.475 4.640 0.002 0.000 0.217 30 D C 1.248 177.542 176.300 -0.009 0.000 1.162 30 D CA 2.040 56.034 54.000 -0.011 0.000 0.943 30 D CB -1.133 39.656 40.800 -0.018 0.000 1.122 30 D HN 1.671 nan 8.370 nan 0.000 0.413 31 G N -1.439 107.359 108.800 -0.004 0.000 2.176 31 G HA2 -0.332 3.629 3.960 0.002 0.000 0.253 31 G HA3 -0.332 3.629 3.960 0.002 0.000 0.253 31 G C 0.095 174.993 174.900 -0.003 0.000 0.979 31 G CA 0.374 45.472 45.100 -0.004 0.000 0.641 31 G HN 0.259 nan 8.290 nan 0.000 0.530 32 K N 1.070 121.469 120.400 -0.002 0.000 2.213 32 K HA 0.519 4.840 4.320 0.002 0.000 0.270 32 K C -2.533 174.068 176.600 0.001 0.000 1.002 32 K CA -2.516 53.770 56.287 -0.001 0.000 0.868 32 K CB 1.397 33.895 32.500 -0.002 0.000 1.093 32 K HN 0.036 nan 8.250 nan 0.000 0.454 33 P HA 0.019 nan 4.420 nan 0.000 0.264 33 P C -0.414 176.886 177.300 0.001 0.000 1.183 33 P CA 0.001 63.101 63.100 0.001 0.000 0.763 33 P CB 0.456 32.156 31.700 -0.000 0.000 0.807 34 L N 4.041 125.264 121.223 0.001 0.000 2.265 34 L HA 0.384 4.726 4.340 0.002 0.000 0.289 34 L C 0.292 177.158 176.870 -0.006 0.000 1.033 34 L CA -0.781 54.058 54.840 -0.002 0.000 0.814 34 L CB 0.586 42.646 42.059 0.001 0.000 1.203 34 L HN 0.203 nan 8.230 nan 0.000 0.423 35 R N 5.512 126.007 120.500 -0.010 0.000 2.204 35 R HA 0.304 4.645 4.340 0.002 0.000 0.341 35 R C -1.023 175.265 176.300 -0.021 0.000 1.035 35 R CA -0.328 55.765 56.100 -0.012 0.000 0.887 35 R CB 0.618 30.913 30.300 -0.007 0.000 1.114 35 R HN 0.582 nan 8.270 nan 0.000 0.473 36 K N 2.308 122.695 120.400 -0.022 0.000 2.183 36 K HA 0.611 4.933 4.320 0.002 0.000 0.274 36 K C -0.669 175.909 176.600 -0.037 0.000 1.009 36 K CA -0.494 55.774 56.287 -0.032 0.000 0.888 36 K CB 1.843 34.327 32.500 -0.026 0.000 1.078 36 K HN 0.578 nan 8.250 nan 0.000 0.459 37 A N 2.031 124.819 122.820 -0.054 0.000 2.549 37 A HA 0.549 4.870 4.320 0.002 0.000 0.297 37 A C -1.246 176.279 177.584 -0.098 0.000 1.061 37 A CA -0.747 51.252 52.037 -0.063 0.000 0.690 37 A CB 1.504 20.470 19.000 -0.057 0.000 1.287 37 A HN 0.390 nan 8.150 nan 0.000 0.402 38 V N 2.959 122.816 119.914 -0.094 0.000 2.370 38 V HA 0.383 4.504 4.120 0.002 0.000 0.283 38 V C -0.059 175.944 176.094 -0.152 0.000 1.023 38 V CA -0.257 61.971 62.300 -0.120 0.000 0.857 38 V CB 1.003 32.793 31.823 -0.055 0.000 0.985 38 V HN 0.755 nan 8.190 nan 0.000 0.443 39 L N 7.455 128.495 121.223 -0.304 0.000 2.399 39 L HA 0.525 4.866 4.340 0.002 0.000 0.266 39 L C -2.076 174.756 176.870 -0.063 0.000 1.114 39 L CA -1.699 52.961 54.840 -0.299 0.000 0.804 39 L CB 1.773 43.429 42.059 -0.671 0.000 1.146 39 L HN 0.415 nan 8.230 nan 0.000 0.451 40 P HA 0.093 nan 4.420 nan 0.000 0.286 40 P C -0.562 176.849 177.300 0.184 0.000 1.261 40 P CA -0.361 62.803 63.100 0.106 0.000 0.821 40 P CB 1.674 33.403 31.700 0.048 0.000 1.013 41 V N 3.423 123.412 119.914 0.125 0.000 2.008 41 V HA 0.132 4.253 4.120 0.002 0.000 0.262 41 V C 0.329 176.374 176.094 -0.082 0.000 1.580 41 V CA 0.716 62.969 62.300 -0.077 0.000 1.515 41 V CB -1.154 30.602 31.823 -0.113 0.000 1.474 41 V HN 0.578 nan 8.190 nan 0.000 0.504 42 D N 2.002 122.373 120.400 -0.048 0.000 2.479 42 D HA 0.459 5.100 4.640 0.002 0.000 0.246 42 D C 0.759 177.057 176.300 -0.005 0.000 1.336 42 D CA 0.021 54.015 54.000 -0.010 0.000 0.967 42 D CB 2.230 43.043 40.800 0.022 0.000 1.275 42 D HN 0.260 nan 8.370 nan 0.000 0.577 43 A N 3.303 126.138 122.820 0.026 0.000 1.908 43 A HA -0.135 4.186 4.320 0.002 0.000 0.218 43 A C 1.907 179.520 177.584 0.049 0.000 1.181 43 A CA 2.388 54.472 52.037 0.078 0.000 0.627 43 A CB -0.604 18.540 19.000 0.239 0.000 0.818 43 A HN 0.620 nan 8.150 nan 0.000 0.445 44 E N -0.801 119.422 120.200 0.039 0.000 2.208 44 E HA 0.262 4.613 4.350 0.002 0.000 0.193 44 E C 1.955 178.565 176.600 0.017 0.000 0.988 44 E CA 1.470 57.883 56.400 0.022 0.000 0.828 44 E CB -0.740 28.971 29.700 0.017 0.000 0.763 44 E HN 0.970 nan 8.360 nan 0.000 0.478 45 A N -0.412 122.419 122.820 0.018 0.000 2.147 45 A HA 0.408 4.729 4.320 0.002 0.000 0.211 45 A C 2.173 179.762 177.584 0.007 0.000 1.160 45 A CA 0.811 52.855 52.037 0.012 0.000 0.781 45 A CB -0.116 18.892 19.000 0.014 0.000 0.842 45 A HN 0.428 nan 8.150 nan 0.000 0.475 46 L N 0.534 121.765 121.223 0.013 0.000 2.012 46 L HA -0.094 4.248 4.340 0.002 0.000 0.210 46 L C 2.354 179.219 176.870 -0.008 0.000 1.073 46 L CA 2.424 57.270 54.840 0.010 0.000 0.748 46 L CB -0.991 41.086 42.059 0.031 0.000 0.891 46 L HN 0.309 nan 8.230 nan 0.000 0.431 47 G N -1.255 107.548 108.800 0.005 0.000 2.469 47 G HA2 -0.328 3.634 3.960 0.002 0.000 0.219 47 G HA3 -0.328 3.634 3.960 0.002 0.000 0.219 47 G C 1.555 176.445 174.900 -0.016 0.000 1.150 47 G CA 0.846 45.949 45.100 0.005 0.000 0.763 47 G HN 0.480 nan 8.290 nan 0.000 0.561 48 E N 0.898 121.090 120.200 -0.012 0.000 2.072 48 E HA -0.005 4.347 4.350 0.002 0.000 0.190 48 E C 2.882 179.460 176.600 -0.037 0.000 0.982 48 E CA 0.986 57.377 56.400 -0.015 0.000 0.803 48 E CB -0.302 29.395 29.700 -0.004 0.000 0.755 48 E HN 0.278 nan 8.360 nan 0.000 0.453 49 A N 1.464 124.259 122.820 -0.041 0.000 1.908 49 A HA -0.150 4.171 4.320 0.002 0.000 0.218 49 A C 2.419 179.943 177.584 -0.101 0.000 1.181 49 A CA 1.153 53.156 52.037 -0.057 0.000 0.627 49 A CB -0.723 18.246 19.000 -0.051 0.000 0.818 49 A HN 0.308 nan 8.150 nan 0.000 0.445 50 L N -0.917 120.220 121.223 -0.143 0.000 2.056 50 L HA -0.175 4.166 4.340 0.002 0.000 0.207 50 L C 2.715 179.330 176.870 -0.424 0.000 1.078 50 L CA 1.691 56.353 54.840 -0.296 0.000 0.749 50 L CB -0.347 41.530 42.059 -0.303 0.000 0.901 50 L HN 0.525 nan 8.230 nan 0.000 0.433 51 E N 0.612 120.679 120.200 -0.221 0.000 2.085 51 E HA -0.256 4.095 4.350 0.002 0.000 0.194 51 E C 1.646 178.224 176.600 -0.037 0.000 0.994 51 E CA 1.770 58.114 56.400 -0.094 0.000 0.801 51 E CB -0.165 29.529 29.700 -0.010 0.000 0.743 51 E HN 0.348 nan 8.360 nan 0.000 0.453 52 D N -0.079 120.294 120.400 -0.045 0.000 2.149 52 D HA -0.151 4.490 4.640 0.002 0.000 0.198 52 D C 2.037 178.335 176.300 -0.003 0.000 0.990 52 D CA 1.134 55.125 54.000 -0.015 0.000 0.839 52 D CB -0.181 40.606 40.800 -0.021 0.000 0.948 52 D HN 0.293 nan 8.370 nan 0.000 0.460 53 L N -0.365 120.840 121.223 -0.029 0.000 2.095 53 L HA -0.079 4.262 4.340 0.002 0.000 0.204 53 L C 2.348 179.285 176.870 0.112 0.000 1.080 53 L CA 0.895 55.744 54.840 0.016 0.000 0.759 53 L CB -0.509 41.548 42.059 -0.002 0.000 0.914 53 L HN 0.163 nan 8.230 nan 0.000 0.439 54 H N -0.483 118.608 119.070 0.034 0.000 2.387 54 H HA -0.201 4.356 4.556 0.001 0.000 0.299 54 H C 2.373 177.713 175.328 0.021 0.000 1.099 54 H CA 1.060 57.128 56.048 0.033 0.000 1.315 54 H CB 0.117 29.906 29.762 0.046 0.000 1.380 54 H HN 0.184 nan 8.280 nan 0.000 0.513 55 R N 1.348 121.936 120.500 0.147 0.000 2.193 55 R HA -0.120 4.221 4.340 0.002 0.000 0.229 55 R C 1.622 177.955 176.300 0.055 0.000 1.110 55 R CA 1.060 57.208 56.100 0.081 0.000 0.988 55 R CB 0.108 30.442 30.300 0.056 0.000 0.871 55 R HN 0.469 nan 8.270 nan 0.000 0.458 56 E N -0.830 119.403 120.200 0.055 0.000 2.338 56 E HA -0.038 4.314 4.350 0.002 0.000 0.197 56 E C 0.552 177.170 176.600 0.030 0.000 1.007 56 E CA 0.622 57.043 56.400 0.035 0.000 0.849 56 E CB 0.150 29.868 29.700 0.031 0.000 0.774 56 E HN 0.578 nan 8.360 nan 0.000 0.506 57 G N 2.745 111.568 108.800 0.039 0.000 2.303 57 G HA2 -0.173 3.788 3.960 0.002 0.000 0.260 57 G HA3 -0.173 3.788 3.960 0.002 0.000 0.260 57 G C -2.315 172.591 174.900 0.011 0.000 1.106 57 G CA -0.134 44.978 45.100 0.020 0.000 0.900 57 G HN 0.158 nan 8.290 nan 0.000 0.495 58 P HA 0.265 nan 4.420 nan 0.000 0.271 58 P C 0.511 177.806 177.300 -0.009 0.000 1.218 58 P CA -0.126 62.977 63.100 0.006 0.000 0.780 58 P CB 1.117 32.826 31.700 0.014 0.000 0.901 59 K N 0.579 120.974 120.400 -0.009 0.000 2.400 59 K HA 0.314 4.635 4.320 0.002 0.000 0.194 59 K C 0.851 177.445 176.600 -0.010 0.000 1.033 59 K CA 0.364 56.644 56.287 -0.012 0.000 1.021 59 K CB 0.048 32.542 32.500 -0.010 0.000 0.808 59 K HN 0.640 nan 8.250 nan 0.000 0.505 60 A N -0.073 122.743 122.820 -0.006 0.000 2.612 60 A HA 0.620 4.942 4.320 0.002 0.000 0.293 60 A C -1.457 176.121 177.584 -0.011 0.000 1.075 60 A CA -0.657 51.385 52.037 0.008 0.000 0.680 60 A CB 1.609 20.627 19.000 0.030 0.000 1.279 60 A HN -0.145 nan 8.150 nan 0.000 0.411 61 V N 0.902 120.805 119.914 -0.018 0.000 2.686 61 V HA 0.646 4.767 4.120 0.002 0.000 0.306 61 V C -1.371 174.618 176.094 -0.174 0.000 1.065 61 V CA -0.396 61.828 62.300 -0.128 0.000 0.894 61 V CB 1.639 33.345 31.823 -0.194 0.000 1.004 61 V HN 0.946 nan 8.190 nan 0.000 0.424 62 L N 4.762 125.830 121.223 -0.259 0.000 2.377 62 L HA 0.624 4.966 4.340 0.002 0.000 0.270 62 L C -0.624 175.998 176.870 -0.413 0.000 0.991 62 L CA -0.067 54.592 54.840 -0.301 0.000 0.851 62 L CB 1.030 42.981 42.059 -0.180 0.000 1.218 62 L HN 0.625 nan 8.230 nan 0.000 0.420 63 H N 5.887 124.715 119.070 -0.403 0.000 2.527 63 H HA 0.515 5.072 4.556 0.002 0.000 0.321 63 H C -0.627 173.999 175.328 -1.171 0.000 1.087 63 H CA -0.209 55.475 56.048 -0.606 0.000 1.337 63 H CB 1.463 30.991 29.762 -0.389 0.000 1.440 63 H HN 0.542 nan 8.280 nan 0.000 0.490 64 L N 1.670 122.489 121.223 -0.672 0.000 2.330 64 L HA 0.727 5.068 4.340 0.002 0.000 0.271 64 L C 0.765 177.463 176.870 -0.287 0.000 1.013 64 L CA -0.857 53.621 54.840 -0.603 0.000 0.816 64 L CB 2.261 44.166 42.059 -0.256 0.000 1.287 64 L HN 0.658 nan 8.230 nan 0.000 0.435 65 G N 1.057 109.813 108.800 -0.073 0.000 2.677 65 G HA2 0.515 4.477 3.960 0.002 0.000 0.291 65 G HA3 0.515 4.477 3.960 0.002 0.000 0.291 65 G C -2.252 172.853 174.900 0.341 0.000 1.435 65 G CA -0.655 44.635 45.100 0.316 0.000 0.826 65 G HN 0.351 nan 8.290 nan 0.000 0.491 66 L N 1.108 122.557 121.223 0.376 0.000 2.292 66 L HA 0.793 5.134 4.340 0.002 0.000 0.284 66 L C 0.442 177.546 176.870 0.390 0.000 1.065 66 L CA -0.529 54.528 54.840 0.362 0.000 0.806 66 L CB 1.262 43.528 42.059 0.344 0.000 1.175 66 L HN 0.863 nan 8.230 nan 0.000 0.431 67 A N 4.193 127.179 122.820 0.276 0.000 2.644 67 A HA 0.400 4.721 4.320 0.002 0.000 0.343 67 A C 0.752 178.379 177.584 0.071 0.000 1.324 67 A CA -0.467 51.615 52.037 0.076 0.000 0.846 67 A CB -0.238 18.724 19.000 -0.062 0.000 1.128 67 A HN 0.928 nan 8.150 nan 0.000 0.484 68 E N 0.884 121.131 120.200 0.078 0.000 2.209 68 E HA -0.205 4.146 4.350 0.002 0.000 0.196 68 E C 0.131 176.745 176.600 0.024 0.000 0.993 68 E CA 1.500 57.931 56.400 0.050 0.000 0.819 68 E CB 0.113 29.829 29.700 0.028 0.000 0.745 68 E HN 0.744 nan 8.360 nan 0.000 0.477 69 D N -0.446 119.955 120.400 0.002 0.000 2.349 69 D HA 0.067 4.708 4.640 0.002 0.000 0.214 69 D C -0.261 176.037 176.300 -0.003 0.000 1.063 69 D CA 0.120 54.116 54.000 -0.007 0.000 0.847 69 D CB 0.392 41.177 40.800 -0.024 0.000 0.933 69 D HN -0.049 nan 8.370 nan 0.000 0.513 70 R N 0.571 121.074 120.500 0.005 0.000 2.460 70 R HA 0.283 4.625 4.340 0.002 0.000 0.303 70 R C -1.759 174.555 176.300 0.023 0.000 0.968 70 R CA -1.467 54.640 56.100 0.012 0.000 0.889 70 R CB 1.608 31.916 30.300 0.013 0.000 1.123 70 R HN -0.054 nan 8.270 nan 0.000 0.455 71 P HA -0.031 nan 4.420 nan 0.000 0.235 71 P C 0.207 177.499 177.300 -0.014 0.000 1.177 71 P CA 0.633 63.734 63.100 0.002 0.000 0.785 71 P CB 0.469 32.168 31.700 -0.003 0.000 0.885 72 V N -3.583 116.333 119.914 0.004 0.000 3.102 72 V HA 0.479 4.600 4.120 0.002 0.000 0.312 72 V C -0.149 175.959 176.094 0.024 0.000 1.135 72 V CA -1.676 60.621 62.300 -0.004 0.000 1.022 72 V CB 1.576 33.407 31.823 0.014 0.000 1.056 72 V HN -0.243 nan 8.190 nan 0.000 0.436 73 L N 2.680 123.893 121.223 -0.018 0.000 2.483 73 L HA 0.544 4.885 4.340 0.002 0.000 0.276 73 L C 0.720 177.717 176.870 0.212 0.000 1.213 73 L CA 0.904 55.751 54.840 0.011 0.000 0.843 73 L CB 0.959 42.831 42.059 -0.313 0.000 1.107 73 L HN 1.107 nan 8.230 nan 0.000 0.487 74 T N 0.503 115.226 114.554 0.281 0.000 2.900 74 T HA 0.697 5.048 4.350 0.002 0.000 0.303 74 T C -0.769 174.105 174.700 0.290 0.000 1.142 74 T CA -0.914 61.362 62.100 0.293 0.000 1.007 74 T CB 1.462 70.451 68.868 0.203 0.000 1.156 74 T HN 0.323 nan 8.240 nan 0.000 0.490 75 L N 1.816 123.155 121.223 0.193 0.000 2.356 75 L HA 0.516 4.858 4.340 0.002 0.000 0.277 75 L C -0.112 176.826 176.870 0.113 0.000 0.996 75 L CA -1.023 53.868 54.840 0.086 0.000 0.822 75 L CB 1.890 43.933 42.059 -0.026 0.000 1.256 75 L HN 0.661 nan 8.230 nan 0.000 0.413 76 E N 3.218 123.483 120.200 0.108 0.000 2.313 76 E HA 0.211 4.562 4.350 0.002 0.000 0.276 76 E C 0.283 177.055 176.600 0.286 0.000 1.031 76 E CA -0.306 56.208 56.400 0.188 0.000 0.857 76 E CB 1.589 31.373 29.700 0.140 0.000 1.040 76 E HN 0.440 nan 8.360 nan 0.000 0.408 77 R N 1.185 121.848 120.500 0.271 0.000 2.265 77 R HA 0.145 4.487 4.340 0.002 0.000 0.194 77 R C 0.407 176.851 176.300 0.240 0.000 0.931 77 R CA 0.209 56.452 56.100 0.238 0.000 1.032 77 R CB -0.087 30.302 30.300 0.150 0.000 0.980 77 R HN 0.367 nan 8.270 nan 0.000 0.497 78 L N -4.758 116.639 121.223 0.290 0.000 2.710 78 L HA 0.768 5.109 4.340 0.002 0.000 0.260 78 L C -1.538 175.423 176.870 0.151 0.000 0.993 78 L CA -1.335 53.587 54.840 0.136 0.000 0.877 78 L CB 1.652 43.765 42.059 0.089 0.000 1.461 78 L HN -0.169 nan 8.230 nan 0.000 0.413 79 A N 1.004 123.794 122.820 -0.050 0.000 2.350 79 A HA 0.903 5.224 4.320 0.002 0.000 0.324 79 A C -0.449 177.258 177.584 0.205 0.000 1.118 79 A CA -0.270 51.812 52.037 0.075 0.000 0.783 79 A CB 1.653 20.575 19.000 -0.129 0.000 1.236 79 A HN 1.777 nan 8.150 nan 0.000 0.457 80 V N 0.327 120.336 119.914 0.158 0.000 2.547 80 V HA 0.529 4.650 4.120 0.002 0.000 0.299 80 V C 0.123 176.098 176.094 -0.200 0.000 1.040 80 V CA -0.918 61.411 62.300 0.048 0.000 0.913 80 V CB 1.631 33.464 31.823 0.017 0.000 0.992 80 V HN 0.787 nan 8.190 nan 0.000 0.449 81 N N 3.449 121.914 118.700 -0.391 0.000 3.103 81 N HA 0.350 5.091 4.740 0.002 0.000 0.305 81 N C -0.924 174.357 175.510 -0.382 0.000 1.232 81 N CA 0.052 52.630 53.050 -0.787 0.000 1.190 81 N CB -0.557 37.562 38.487 -0.613 0.000 1.461 81 N HN 0.823 nan 8.380 nan 0.000 0.538 82 L N 1.348 122.407 121.223 -0.273 0.000 2.513 82 L HA 0.531 4.872 4.340 0.002 0.000 0.261 82 L C -1.872 174.963 176.870 -0.059 0.000 0.945 82 L CA -0.560 54.197 54.840 -0.139 0.000 0.848 82 L CB 1.677 43.688 42.059 -0.079 0.000 1.334 82 L HN 0.087 nan 8.230 nan 0.000 0.407 83 L N 4.465 125.658 121.223 -0.050 0.000 2.318 83 L HA 0.594 4.935 4.340 0.002 0.000 0.277 83 L C -1.310 175.526 176.870 -0.057 0.000 1.008 83 L CA -0.360 54.488 54.840 0.012 0.000 0.846 83 L CB 1.520 43.514 42.059 -0.109 0.000 1.220 83 L HN 0.551 nan 8.230 nan 0.000 0.423 84 D N 3.598 124.074 120.400 0.127 0.000 2.375 84 D HA 0.255 4.896 4.640 0.002 0.000 0.241 84 D C -1.097 175.425 176.300 0.371 0.000 1.361 84 D CA -0.299 53.755 54.000 0.090 0.000 0.995 84 D CB 0.910 41.737 40.800 0.045 0.000 1.312 84 D HN -0.071 nan 8.370 nan 0.000 0.576 85 F N 3.860 123.840 119.950 0.049 0.000 2.410 85 F HA 0.359 4.887 4.527 0.002 0.000 0.348 85 F C -0.918 174.871 175.800 -0.018 0.000 1.106 85 F CA -2.512 55.533 58.000 0.075 0.000 1.163 85 F CB 0.968 40.072 39.000 0.173 0.000 1.129 85 F HN 0.254 nan 8.300 nan 0.000 0.516 86 P HA 0.059 nan 4.420 nan 0.000 0.251 86 P C -0.404 176.861 177.300 -0.058 0.000 1.223 86 P CA 0.428 63.511 63.100 -0.028 0.000 0.796 86 P CB 0.809 32.450 31.700 -0.098 0.000 1.068 87 R N -0.745 119.710 120.500 -0.075 0.000 2.663 87 R HA 0.515 4.856 4.340 0.002 0.000 0.267 87 R C -3.379 172.997 176.300 0.126 0.000 1.038 87 R CA -1.994 54.081 56.100 -0.042 0.000 0.886 87 R CB 0.494 30.697 30.300 -0.161 0.000 1.249 87 R HN -0.252 nan 8.270 nan 0.000 0.463 88 P HA 0.043 nan 4.420 nan 0.000 0.274 88 P C -0.915 176.587 177.300 0.336 0.000 1.237 88 P CA -0.026 63.249 63.100 0.291 0.000 0.793 88 P CB 0.724 32.532 31.700 0.181 0.000 0.977 89 D N 0.148 120.740 120.400 0.320 0.000 2.447 89 D HA 0.019 4.660 4.640 0.002 0.000 0.265 89 D C 0.774 177.163 176.300 0.148 0.000 1.250 89 D CA -0.478 53.615 54.000 0.154 0.000 1.046 89 D CB -0.634 40.180 40.800 0.023 0.000 1.095 89 D HN 0.313 nan 8.370 nan 0.000 0.555 90 N N -1.306 117.456 118.700 0.104 0.000 2.519 90 N HA -0.096 4.646 4.740 0.002 0.000 0.186 90 N C 0.933 176.494 175.510 0.085 0.000 1.062 90 N CA 0.229 53.343 53.050 0.107 0.000 0.910 90 N CB 0.149 38.695 38.487 0.098 0.000 0.958 90 N HN 0.124 nan 8.380 nan 0.000 0.445 91 R N -0.251 120.299 120.500 0.083 0.000 2.334 91 R HA 0.140 4.481 4.340 0.002 0.000 0.216 91 R C 1.080 177.426 176.300 0.077 0.000 0.905 91 R CA 0.199 56.341 56.100 0.070 0.000 1.064 91 R CB 0.288 30.624 30.300 0.059 0.000 1.046 91 R HN 0.257 nan 8.270 nan 0.000 0.508 92 G N 1.643 110.504 108.800 0.101 0.000 2.176 92 G HA2 -0.260 3.701 3.960 0.002 0.000 0.253 92 G HA3 -0.260 3.701 3.960 0.002 0.000 0.253 92 G C 0.045 175.016 174.900 0.118 0.000 0.979 92 G CA -0.238 44.923 45.100 0.102 0.000 0.641 92 G HN 0.127 nan 8.290 nan 0.000 0.530 93 R N 0.104 120.692 120.500 0.145 0.000 2.442 93 R HA 0.418 4.760 4.340 0.002 0.000 0.291 93 R C -0.012 176.434 176.300 0.244 0.000 1.069 93 R CA -0.166 56.020 56.100 0.142 0.000 1.022 93 R CB 1.357 31.730 30.300 0.122 0.000 0.976 93 R HN 0.236 nan 8.270 nan 0.000 0.443 94 V N 6.082 126.058 119.914 0.103 0.000 2.260 94 V HA 0.197 4.318 4.120 0.002 0.000 0.263 94 V C 0.575 176.564 176.094 -0.175 0.000 1.036 94 V CA -0.495 61.868 62.300 0.104 0.000 0.874 94 V CB 0.455 32.335 31.823 0.095 0.000 1.116 94 V HN 0.552 nan 8.190 nan 0.000 0.454 95 L N 2.586 123.423 121.223 -0.643 0.000 2.485 95 L HA 0.348 4.690 4.340 0.002 0.000 0.275 95 L C 0.458 177.056 176.870 -0.452 0.000 1.207 95 L CA 0.550 54.980 54.840 -0.684 0.000 0.855 95 L CB 0.498 41.903 42.059 -1.089 0.000 1.114 95 L HN 0.570 nan 8.230 nan 0.000 0.485 96 E N 2.347 122.388 120.200 -0.265 0.000 2.246 96 E HA 0.107 4.459 4.350 0.002 0.000 0.266 96 E C -1.114 175.412 176.600 -0.123 0.000 0.880 96 E CA -0.707 55.602 56.400 -0.152 0.000 0.762 96 E CB 1.066 30.707 29.700 -0.097 0.000 1.180 96 E HN 0.562 nan 8.360 nan 0.000 0.416 97 D N 3.274 123.618 120.400 -0.093 0.000 2.755 97 D HA -0.210 4.432 4.640 0.002 0.000 0.227 97 D C -0.740 175.506 176.300 -0.090 0.000 1.211 97 D CA 1.138 55.092 54.000 -0.076 0.000 0.663 97 D CB -0.780 39.986 40.800 -0.056 0.000 0.983 97 D HN 0.378 nan 8.370 nan 0.000 0.407 98 L N -0.285 120.870 121.223 -0.114 0.000 2.362 98 L HA 0.497 4.838 4.340 0.002 0.000 0.271 98 L C -2.261 174.535 176.870 -0.123 0.000 1.002 98 L CA -1.997 52.773 54.840 -0.117 0.000 0.818 98 L CB 2.215 44.190 42.059 -0.140 0.000 1.298 98 L HN -0.262 nan 8.230 nan 0.000 0.420 99 P HA 0.299 nan 4.420 nan 0.000 0.277 99 P C 0.518 177.711 177.300 -0.178 0.000 1.240 99 P CA -0.356 62.647 63.100 -0.162 0.000 0.798 99 P CB 1.205 32.822 31.700 -0.137 0.000 0.979 100 I N 0.403 120.813 120.570 -0.267 0.000 2.333 100 I HA -0.037 4.135 4.170 0.002 0.000 0.246 100 I C 0.339 176.350 176.117 -0.178 0.000 1.106 100 I CA 1.249 62.417 61.300 -0.221 0.000 1.411 100 I CB 0.175 37.979 38.000 -0.326 0.000 1.082 100 I HN 0.041 nan 8.210 nan 0.000 0.420 101 V N 2.149 121.918 119.914 -0.242 0.000 2.398 101 V HA 0.292 4.413 4.120 0.002 0.000 0.282 101 V C -2.493 173.505 176.094 -0.160 0.000 1.014 101 V CA -1.530 60.646 62.300 -0.208 0.000 0.838 101 V CB 1.142 32.729 31.823 -0.394 0.000 1.018 101 V HN -0.030 nan 8.190 nan 0.000 0.432 102 P HA 0.199 nan 4.420 nan 0.000 0.262 102 P C 1.110 178.388 177.300 -0.037 0.000 1.182 102 P CA 1.598 64.659 63.100 -0.066 0.000 0.761 102 P CB 0.652 32.325 31.700 -0.045 0.000 0.795 103 G N 2.039 110.827 108.800 -0.021 0.000 2.205 103 G HA2 -0.183 3.778 3.960 0.002 0.000 0.261 103 G HA3 -0.183 3.778 3.960 0.002 0.000 0.261 103 G C 0.651 175.580 174.900 0.048 0.000 0.980 103 G CA -0.121 44.988 45.100 0.015 0.000 0.632 103 G HN 0.888 nan 8.290 nan 0.000 0.533 104 G N 0.287 109.104 108.800 0.028 0.000 2.572 104 G HA2 0.584 4.545 3.960 0.002 0.000 0.261 104 G HA3 0.584 4.545 3.960 0.002 0.000 0.261 104 G C -1.817 173.176 174.900 0.156 0.000 1.197 104 G CA -0.645 44.527 45.100 0.120 0.000 0.870 104 G HN 0.230 nan 8.290 nan 0.000 0.548 105 P HA 0.005 nan 4.420 nan 0.000 0.266 105 P C 1.034 178.441 177.300 0.179 0.000 1.195 105 P CA -0.582 62.622 63.100 0.173 0.000 0.768 105 P CB 0.840 32.640 31.700 0.167 0.000 0.838 106 L N 3.072 124.353 121.223 0.095 0.000 2.079 106 L HA -0.003 4.338 4.340 0.002 0.000 0.210 106 L C 0.563 177.494 176.870 0.102 0.000 1.081 106 L CA 1.909 56.781 54.840 0.054 0.000 0.752 106 L CB -0.948 41.129 42.059 0.030 0.000 0.896 106 L HN 0.439 nan 8.230 nan 0.000 0.433 107 A N -1.122 121.781 122.820 0.139 0.000 2.486 107 A HA 0.660 4.982 4.320 0.002 0.000 0.300 107 A C -1.376 176.280 177.584 0.119 0.000 1.048 107 A CA -0.565 51.563 52.037 0.151 0.000 0.696 107 A CB 1.119 20.169 19.000 0.084 0.000 1.278 107 A HN 0.082 nan 8.150 nan 0.000 0.405 108 L N 2.972 124.234 121.223 0.065 0.000 2.365 108 L HA 0.568 4.910 4.340 0.002 0.000 0.273 108 L C -2.276 174.533 176.870 -0.101 0.000 1.000 108 L CA -2.096 52.705 54.840 -0.066 0.000 0.819 108 L CB 2.743 44.657 42.059 -0.241 0.000 1.284 108 L HN 0.535 nan 8.230 nan 0.000 0.418 109 P HA 0.214 nan 4.420 nan 0.000 0.282 109 P C -0.742 176.525 177.300 -0.056 0.000 1.249 109 P CA -0.408 62.673 63.100 -0.031 0.000 0.806 109 P CB 1.479 33.180 31.700 0.003 0.000 0.984 110 A N 3.518 126.365 122.820 0.046 0.000 2.425 110 A HA 0.178 4.499 4.320 0.002 0.000 0.242 110 A C 0.464 178.145 177.584 0.161 0.000 1.077 110 A CA -0.113 52.032 52.037 0.179 0.000 0.781 110 A CB -0.321 18.944 19.000 0.440 0.000 1.020 110 A HN 0.521 nan 8.150 nan 0.000 0.494 111 R N 0.466 121.089 120.500 0.205 0.000 2.860 111 R HA 0.487 4.828 4.340 0.002 0.000 0.282 111 R C -1.551 174.906 176.300 0.261 0.000 1.408 111 R CA 0.160 56.352 56.100 0.153 0.000 1.636 111 R CB 0.158 30.510 30.300 0.087 0.000 1.187 111 R HN 0.614 nan 8.270 nan 0.000 0.611 112 F N 1.694 121.685 119.950 0.068 0.000 2.650 112 F HA 0.360 4.888 4.527 0.001 0.000 0.310 112 F C -2.205 173.603 175.800 0.013 0.000 1.112 112 F CA -2.127 55.901 58.000 0.047 0.000 0.986 112 F CB 1.992 41.035 39.000 0.072 0.000 1.285 112 F HN 0.150 nan 8.300 nan 0.000 0.440 113 P HA 0.090 nan 4.420 nan 0.000 0.241 113 P C 0.729 177.923 177.300 -0.176 0.000 1.760 113 P CA 0.249 63.148 63.100 -0.336 0.000 1.081 113 P CB 0.385 31.844 31.700 -0.401 0.000 1.975 114 V N 2.634 122.597 119.914 0.082 0.000 2.233 114 V HA -0.276 3.846 4.120 0.002 0.000 0.247 114 V C 2.571 178.620 176.094 -0.076 0.000 1.050 114 V CA 1.827 64.180 62.300 0.088 0.000 1.010 114 V CB -0.712 31.180 31.823 0.115 0.000 0.637 114 V HN 0.330 nan 8.190 nan 0.000 0.444 115 K N -0.181 120.186 120.400 -0.055 0.000 2.032 115 K HA -0.157 4.165 4.320 0.002 0.000 0.209 115 K C 0.318 176.844 176.600 -0.123 0.000 1.048 115 K CA 1.847 58.091 56.287 -0.071 0.000 0.927 115 K CB -2.065 30.415 32.500 -0.034 0.000 0.712 115 K HN 0.426 nan 8.250 nan 0.000 0.441 116 P HA -0.092 nan 4.420 nan 0.000 0.215 116 P C 1.755 178.844 177.300 -0.352 0.000 1.153 116 P CA 0.843 63.852 63.100 -0.152 0.000 0.853 116 P CB 0.053 31.709 31.700 -0.074 0.000 0.788 117 V N -0.650 118.929 119.914 -0.559 0.000 2.358 117 V HA -0.203 3.919 4.120 0.002 0.000 0.246 117 V C 2.417 178.015 176.094 -0.828 0.000 1.047 117 V CA 1.508 63.288 62.300 -0.866 0.000 1.035 117 V CB -1.196 30.168 31.823 -0.764 0.000 0.658 117 V HN 0.070 nan 8.190 nan 0.000 0.452 118 L N 0.130 121.008 121.223 -0.576 0.000 2.042 118 L HA -0.192 4.149 4.340 0.002 0.000 0.210 118 L C 2.739 179.543 176.870 -0.110 0.000 1.076 118 L CA 1.664 56.305 54.840 -0.333 0.000 0.749 118 L CB -0.788 41.183 42.059 -0.147 0.000 0.893 118 L HN 0.375 nan 8.230 nan 0.000 0.432 119 A N 0.114 122.866 122.820 -0.113 0.000 1.902 119 A HA -0.259 4.062 4.320 0.002 0.000 0.217 119 A C 2.335 179.926 177.584 0.012 0.000 1.181 119 A CA 1.889 53.910 52.037 -0.026 0.000 0.623 119 A CB -0.487 18.497 19.000 -0.027 0.000 0.818 119 A HN 0.301 nan 8.150 nan 0.000 0.443 120 R N -1.163 119.313 120.500 -0.039 0.000 2.081 120 R HA -0.154 4.187 4.340 0.002 0.000 0.235 120 R C 1.772 178.188 176.300 0.192 0.000 1.131 120 R CA 1.779 57.916 56.100 0.061 0.000 0.960 120 R CB -0.594 29.730 30.300 0.040 0.000 0.856 120 R HN 0.655 nan 8.270 nan 0.000 0.436 121 W N 1.050 122.349 121.300 -0.003 0.000 2.338 121 W HA -0.063 4.598 4.660 0.001 0.000 0.304 121 W C 2.106 178.630 176.519 0.010 0.000 1.212 121 W CA 1.112 58.461 57.345 0.006 0.000 1.264 121 W CB -0.810 28.651 29.460 0.002 0.000 1.142 121 W HN 0.193 nan 8.180 nan 0.000 0.512 122 R N 0.090 120.739 120.500 0.247 0.000 2.091 122 R HA -0.179 4.162 4.340 0.002 0.000 0.238 122 R C 1.917 178.279 176.300 0.104 0.000 1.136 122 R CA 1.810 57.995 56.100 0.142 0.000 0.959 122 R CB -0.622 29.739 30.300 0.102 0.000 0.856 122 R HN 0.302 nan 8.270 nan 0.000 0.437 123 E N 0.251 120.513 120.200 0.104 0.000 2.153 123 E HA -0.141 4.211 4.350 0.002 0.000 0.194 123 E C 1.601 178.248 176.600 0.078 0.000 0.988 123 E CA 1.112 57.560 56.400 0.080 0.000 0.811 123 E CB -0.013 29.734 29.700 0.078 0.000 0.746 123 E HN 0.345 nan 8.360 nan 0.000 0.466 124 A N 0.323 123.205 122.820 0.103 0.000 2.238 124 A HA 0.273 4.594 4.320 0.002 0.000 0.208 124 A C 1.500 179.111 177.584 0.045 0.000 1.177 124 A CA 0.648 52.732 52.037 0.079 0.000 0.804 124 A CB -0.287 18.776 19.000 0.106 0.000 0.823 124 A HN 0.290 nan 8.150 nan 0.000 0.482 125 G N -0.499 108.330 108.800 0.049 0.000 2.225 125 G HA2 -0.212 3.750 3.960 0.002 0.000 0.264 125 G HA3 -0.212 3.750 3.960 0.002 0.000 0.264 125 G C -0.114 174.785 174.900 -0.002 0.000 1.060 125 G CA 0.365 45.479 45.100 0.022 0.000 0.833 125 G HN 0.530 nan 8.290 nan 0.000 0.498 126 I N 0.767 121.345 120.570 0.013 0.000 2.382 126 I HA 0.271 4.442 4.170 0.002 0.000 0.285 126 I C -2.101 174.022 176.117 0.009 0.000 1.007 126 I CA -2.400 58.863 61.300 -0.062 0.000 1.142 126 I CB 1.992 39.860 38.000 -0.220 0.000 1.289 126 I HN -0.130 nan 8.210 nan 0.000 0.453 127 P HA 0.265 nan 4.420 nan 0.000 0.269 127 P C -0.016 177.335 177.300 0.085 0.000 1.209 127 P CA -0.029 63.093 63.100 0.037 0.000 0.776 127 P CB 0.817 32.515 31.700 -0.004 0.000 0.876 128 G N 0.838 109.740 108.800 0.171 0.000 2.523 128 G HA2 0.673 4.634 3.960 0.002 0.000 0.291 128 G HA3 0.673 4.634 3.960 0.002 0.000 0.291 128 G C -1.860 173.167 174.900 0.212 0.000 1.450 128 G CA -0.869 44.399 45.100 0.281 0.000 0.790 128 G HN 0.722 nan 8.290 nan 0.000 0.496 129 R N -0.409 120.217 120.500 0.210 0.000 2.690 129 R HA 0.635 4.976 4.340 0.002 0.000 0.269 129 R C -3.247 173.128 176.300 0.124 0.000 1.037 129 R CA -1.481 54.698 56.100 0.132 0.000 0.877 129 R CB 2.183 32.540 30.300 0.096 0.000 1.255 129 R HN 0.510 nan 8.270 nan 0.000 0.467 130 P HA 0.101 nan 4.420 nan 0.000 0.277 130 P C -0.920 176.436 177.300 0.092 0.000 1.240 130 P CA -0.294 62.857 63.100 0.085 0.000 0.798 130 P CB 1.676 33.415 31.700 0.065 0.000 0.979 131 S N 1.118 116.882 115.700 0.107 0.000 2.526 131 S HA 0.421 4.892 4.470 0.002 0.000 0.293 131 S C 0.581 175.246 174.600 0.108 0.000 1.092 131 S CA -0.806 57.455 58.200 0.101 0.000 0.980 131 S CB 0.492 63.763 63.200 0.118 0.000 1.048 131 S HN 0.326 nan 8.310 nan 0.000 0.483 132 L N 2.808 124.082 121.223 0.085 0.000 2.640 132 L HA 0.396 4.738 4.340 0.002 0.000 0.230 132 L C 0.575 177.497 176.870 0.087 0.000 1.123 132 L CA -0.004 54.888 54.840 0.087 0.000 0.900 132 L CB 0.717 42.814 42.059 0.064 0.000 1.146 132 L HN 0.586 nan 8.230 nan 0.000 0.484 133 S N -0.411 115.337 115.700 0.079 0.000 2.668 133 S HA 0.591 5.062 4.470 0.002 0.000 0.277 133 S C 0.106 174.737 174.600 0.051 0.000 1.170 133 S CA -0.282 57.957 58.200 0.065 0.000 0.994 133 S CB 1.840 65.058 63.200 0.031 0.000 1.051 133 S HN 0.098 nan 8.310 nan 0.000 0.484 134 A N 3.178 126.041 122.820 0.071 0.000 2.379 134 A HA 0.695 5.016 4.320 0.002 0.000 0.236 134 A C 1.278 178.858 177.584 -0.006 0.000 1.272 134 A CA 0.471 52.538 52.037 0.050 0.000 0.886 134 A CB -1.120 17.851 19.000 -0.048 0.000 0.962 134 A HN 2.135 nan 8.150 nan 0.000 0.504 135 G N -0.618 108.175 108.800 -0.012 0.000 2.660 135 G HA2 0.031 3.992 3.960 0.002 0.000 0.215 135 G HA3 0.031 3.992 3.960 0.002 0.000 0.215 135 G C 0.208 175.119 174.900 0.019 0.000 1.345 135 G CA 0.219 45.309 45.100 -0.016 0.000 0.877 135 G HN 1.549 nan 8.290 nan 0.000 0.549 136 S N -1.384 114.346 115.700 0.050 0.000 2.977 136 S HA 0.559 5.030 4.470 0.002 0.000 0.250 136 S C -0.140 174.585 174.600 0.208 0.000 1.005 136 S CA 0.413 58.674 58.200 0.100 0.000 1.081 136 S CB 0.383 63.642 63.200 0.097 0.000 1.018 136 S HN 1.411 nan 8.310 nan 0.000 0.539 137 Y N 1.135 121.356 120.300 -0.133 0.000 2.956 137 Y HA 0.591 5.143 4.550 0.003 0.000 0.354 137 Y C 1.199 176.843 175.900 -0.427 0.000 1.248 137 Y CA -1.377 56.444 58.100 -0.465 0.000 1.158 137 Y CB -0.028 38.108 38.460 -0.541 0.000 1.418 137 Y HN 0.076 nan 8.280 nan 0.000 0.763 138 L N -0.195 120.358 121.223 -1.117 0.000 2.141 138 L HA -0.210 4.131 4.340 0.002 0.000 0.209 138 L C 2.288 178.872 176.870 -0.475 0.000 1.094 138 L CA 1.127 55.477 54.840 -0.817 0.000 0.763 138 L CB -0.464 40.900 42.059 -1.157 0.000 0.908 138 L HN 0.655 nan 8.230 nan 0.000 0.437 139 C N -0.562 118.439 119.300 -0.498 0.000 2.436 139 C HA -0.160 4.302 4.460 0.002 0.000 0.277 139 C C 2.643 177.472 174.990 -0.269 0.000 1.241 139 C CA 1.320 60.165 59.018 -0.289 0.000 1.721 139 C CB -1.103 26.454 27.740 -0.306 0.000 2.043 139 C HN 0.637 nan 8.230 nan 0.000 0.472 140 N N 0.478 119.055 118.700 -0.205 0.000 2.166 140 N HA -0.201 4.540 4.740 0.002 0.000 0.186 140 N C 1.848 177.418 175.510 0.099 0.000 1.019 140 N CA 1.574 54.603 53.050 -0.035 0.000 0.856 140 N CB -0.408 38.086 38.487 0.012 0.000 0.993 140 N HN 0.626 nan 8.380 nan 0.000 0.426 141 Q N -0.503 119.323 119.800 0.043 0.000 2.096 141 Q HA -0.169 4.173 4.340 0.002 0.000 0.204 141 Q C 1.882 177.975 176.000 0.155 0.000 0.982 141 Q CA 1.781 57.638 55.803 0.090 0.000 0.850 141 Q CB -0.270 28.489 28.738 0.034 0.000 0.901 141 Q HN 0.538 nan 8.270 nan 0.000 0.422 142 A N 0.220 123.125 122.820 0.140 0.000 1.898 142 A HA -0.167 4.154 4.320 0.002 0.000 0.216 142 A C 1.911 179.614 177.584 0.198 0.000 1.181 142 A CA 1.060 53.142 52.037 0.076 0.000 0.620 142 A CB -1.015 17.957 19.000 -0.046 0.000 0.819 142 A HN 0.637 nan 8.150 nan 0.000 0.442 143 F N -1.484 118.542 119.950 0.126 0.000 2.069 143 F HA -0.258 4.270 4.527 0.001 0.000 0.298 143 F C 2.296 178.233 175.800 0.228 0.000 1.113 143 F CA 1.841 60.000 58.000 0.264 0.000 1.214 143 F CB -0.224 38.872 39.000 0.160 0.000 0.978 143 F HN 0.384 nan 8.300 nan 0.000 0.474 144 Y N 1.139 121.524 120.300 0.142 0.000 2.128 144 Y HA -0.272 4.279 4.550 0.002 0.000 0.284 144 Y C 2.149 178.118 175.900 0.115 0.000 1.154 144 Y CA 1.891 60.005 58.100 0.024 0.000 1.149 144 Y CB -0.563 37.902 38.460 0.009 0.000 0.976 144 Y HN 0.013 nan 8.280 nan 0.000 0.505 145 L N -1.198 120.205 121.223 0.301 0.000 2.042 145 L HA -0.280 4.061 4.340 0.002 0.000 0.210 145 L C 2.523 179.577 176.870 0.306 0.000 1.076 145 L CA 1.664 56.676 54.840 0.286 0.000 0.749 145 L CB -0.692 41.516 42.059 0.249 0.000 0.893 145 L HN 0.138 nan 8.230 nan 0.000 0.432 146 S N -0.225 115.686 115.700 0.351 0.000 2.368 146 S HA -0.071 4.400 4.470 0.002 0.000 0.224 146 S C 1.954 176.615 174.600 0.102 0.000 1.029 146 S CA 0.975 59.383 58.200 0.346 0.000 0.988 146 S CB -0.167 63.383 63.200 0.583 0.000 0.838 146 S HN 0.270 nan 8.310 nan 0.000 0.462 147 L N -0.406 120.835 121.223 0.029 0.000 2.093 147 L HA -0.109 4.233 4.340 0.002 0.000 0.208 147 L C 2.305 179.085 176.870 -0.149 0.000 1.085 147 L CA 1.418 56.188 54.840 -0.117 0.000 0.755 147 L CB -0.466 41.413 42.059 -0.301 0.000 0.904 147 L HN 0.342 nan 8.230 nan 0.000 0.435 148 Y N 0.701 120.825 120.300 -0.293 0.000 2.184 148 Y HA -0.169 4.382 4.550 0.002 0.000 0.290 148 Y C 2.774 178.609 175.900 -0.109 0.000 1.129 148 Y CA 1.460 59.404 58.100 -0.259 0.000 1.144 148 Y CB -0.005 38.267 38.460 -0.315 0.000 0.995 148 Y HN -0.058 nan 8.280 nan 0.000 0.513 149 R N -0.082 120.446 120.500 0.047 0.000 2.073 149 R HA 0.041 4.382 4.340 0.002 0.000 0.229 149 R C 0.306 176.528 176.300 -0.131 0.000 1.120 149 R CA 0.567 56.666 56.100 -0.001 0.000 0.967 149 R CB -0.434 29.976 30.300 0.184 0.000 0.862 149 R HN 0.218 nan 8.270 nan 0.000 0.436 150 L N 3.406 124.522 121.223 -0.179 0.000 2.397 150 L HA 0.197 4.539 4.340 0.002 0.000 0.271 150 L C -1.845 174.935 176.870 -0.151 0.000 1.148 150 L CA -2.091 52.628 54.840 -0.202 0.000 0.825 150 L CB 0.316 42.230 42.059 -0.242 0.000 1.117 150 L HN -0.011 nan 8.230 nan 0.000 0.456 151 P HA -0.015 nan 4.420 nan 0.000 0.272 151 P C 0.133 177.382 177.300 -0.085 0.000 1.230 151 P CA -0.284 62.753 63.100 -0.105 0.000 0.788 151 P CB 0.924 32.575 31.700 -0.082 0.000 0.949 152 E N 1.460 121.613 120.200 -0.078 0.000 2.171 152 E HA -0.248 4.103 4.350 0.002 0.000 0.197 152 E C 1.270 177.845 176.600 -0.042 0.000 0.997 152 E CA 1.841 58.206 56.400 -0.058 0.000 0.810 152 E CB -0.544 29.125 29.700 -0.053 0.000 0.738 152 E HN 0.380 nan 8.360 nan 0.000 0.467 153 E N -0.774 119.400 120.200 -0.043 0.000 2.409 153 E HA 0.021 4.372 4.350 0.002 0.000 0.198 153 E C -0.322 176.260 176.600 -0.030 0.000 1.024 153 E CA 0.313 56.692 56.400 -0.035 0.000 0.861 153 E CB 0.220 29.899 29.700 -0.035 0.000 0.788 153 E HN 0.034 nan 8.360 nan 0.000 0.521 154 V N 2.927 122.820 119.914 -0.035 0.000 2.333 154 V HA 0.228 4.349 4.120 0.002 0.000 0.274 154 V C -2.298 173.795 176.094 -0.002 0.000 1.028 154 V CA -2.181 60.102 62.300 -0.028 0.000 0.851 154 V CB 1.211 33.002 31.823 -0.053 0.000 1.000 154 V HN -0.034 nan 8.190 nan 0.000 0.456 155 P HA 0.216 nan 4.420 nan 0.000 0.268 155 P C -0.874 176.498 177.300 0.120 0.000 1.205 155 P CA 0.112 63.260 63.100 0.079 0.000 0.771 155 P CB 0.744 32.491 31.700 0.077 0.000 0.858 156 V N 2.746 122.778 119.914 0.196 0.000 2.612 156 V HA 0.737 4.858 4.120 0.002 0.000 0.301 156 V C 0.343 176.674 176.094 0.395 0.000 1.059 156 V CA -0.391 62.050 62.300 0.235 0.000 0.886 156 V CB 2.000 33.957 31.823 0.224 0.000 1.007 156 V HN 0.761 nan 8.190 nan 0.000 0.426 157 G N 2.474 111.403 108.800 0.215 0.000 2.680 157 G HA2 0.806 4.768 3.960 0.002 0.000 0.290 157 G HA3 0.806 4.768 3.960 0.002 0.000 0.290 157 G C -2.163 172.519 174.900 -0.363 0.000 1.355 157 G CA -0.656 44.412 45.100 -0.053 0.000 0.903 157 G HN 0.439 nan 8.290 nan 0.000 0.474 158 F N 0.388 119.852 119.950 -0.809 0.000 2.561 158 F HA 0.686 5.215 4.527 0.002 0.000 0.313 158 F C -1.020 174.460 175.800 -0.533 0.000 1.126 158 F CA -1.041 56.466 58.000 -0.822 0.000 0.918 158 F CB 2.145 40.279 39.000 -1.442 0.000 1.199 158 F HN 0.393 nan 8.300 nan 0.000 0.444 159 L N 6.492 127.388 121.223 -0.546 0.000 2.343 159 L HA 0.494 4.835 4.340 0.002 0.000 0.278 159 L C -1.275 175.542 176.870 -0.088 0.000 0.996 159 L CA -0.563 54.174 54.840 -0.173 0.000 0.831 159 L CB 0.943 42.916 42.059 -0.144 0.000 1.232 159 L HN 0.698 nan 8.230 nan 0.000 0.413 160 H N 4.528 123.719 119.070 0.201 0.000 2.527 160 H HA 0.448 5.006 4.556 0.003 0.000 0.321 160 H C -0.682 174.720 175.328 0.124 0.000 1.087 160 H CA -0.125 56.059 56.048 0.226 0.000 1.337 160 H CB 1.268 31.162 29.762 0.220 0.000 1.440 160 H HN 0.463 nan 8.280 nan 0.000 0.490 161 L N 6.599 127.969 121.223 0.244 0.000 2.309 161 L HA 0.396 4.737 4.340 0.002 0.000 0.282 161 L C -2.252 174.705 176.870 0.145 0.000 1.036 161 L CA -2.183 52.740 54.840 0.139 0.000 0.806 161 L CB 1.392 43.509 42.059 0.097 0.000 1.220 161 L HN 0.475 nan 8.230 nan 0.000 0.429 162 P HA 0.300 nan 4.420 nan 0.000 0.279 162 P C -2.572 174.794 177.300 0.111 0.000 1.282 162 P CA -1.470 61.684 63.100 0.088 0.000 0.788 162 P CB -0.028 31.702 31.700 0.049 0.000 1.139 163 P HA 0.073 nan 4.420 nan 0.000 0.271 163 P C -0.688 176.725 177.300 0.188 0.000 1.233 163 P CA 0.347 63.531 63.100 0.140 0.000 0.789 163 P CB 0.190 31.960 31.700 0.118 0.000 0.951 164 D N -0.631 119.876 120.400 0.180 0.000 2.621 164 D HA 0.076 4.718 4.640 0.002 0.000 0.255 164 D C 1.050 177.389 176.300 0.065 0.000 1.122 164 D CA -0.558 53.565 54.000 0.206 0.000 1.096 164 D CB -0.029 40.879 40.800 0.180 0.000 1.282 164 D HN 0.374 nan 8.370 nan 0.000 0.619 165 E N -0.319 119.884 120.200 0.005 0.000 2.209 165 E HA -0.197 4.155 4.350 0.002 0.000 0.196 165 E C 1.229 177.660 176.600 -0.281 0.000 0.993 165 E CA 1.407 57.621 56.400 -0.309 0.000 0.819 165 E CB -1.024 28.585 29.700 -0.153 0.000 0.745 165 E HN 0.480 nan 8.360 nan 0.000 0.477 166 T N 2.084 116.499 114.554 -0.233 0.000 2.777 166 T HA -0.025 4.327 4.350 0.002 0.000 0.266 166 T C 2.064 176.613 174.700 -0.252 0.000 1.040 166 T CA 1.263 63.164 62.100 -0.331 0.000 1.141 166 T CB -0.153 68.276 68.868 -0.732 0.000 0.868 166 T HN 0.139 nan 8.240 nan 0.000 0.444 167 L N 0.624 121.750 121.223 -0.162 0.000 2.109 167 L HA 0.048 4.389 4.340 0.002 0.000 0.207 167 L C 2.999 179.795 176.870 -0.122 0.000 1.086 167 L CA 1.067 55.855 54.840 -0.086 0.000 0.760 167 L CB -0.656 41.408 42.059 0.009 0.000 0.910 167 L HN 0.230 nan 8.230 nan 0.000 0.437 168 A N -0.132 122.566 122.820 -0.203 0.000 2.066 168 A HA -0.045 4.276 4.320 0.002 0.000 0.218 168 A C 2.226 179.664 177.584 -0.243 0.000 1.157 168 A CA 0.878 52.759 52.037 -0.260 0.000 0.670 168 A CB -0.399 18.258 19.000 -0.572 0.000 0.804 168 A HN 0.348 nan 8.150 nan 0.000 0.453 169 L N -1.093 119.985 121.223 -0.242 0.000 2.217 169 L HA -0.096 4.245 4.340 0.002 0.000 0.211 169 L C 2.492 179.286 176.870 -0.127 0.000 1.107 169 L CA 1.535 56.267 54.840 -0.181 0.000 0.783 169 L CB -0.200 41.754 42.059 -0.174 0.000 0.919 169 L HN 0.351 nan 8.230 nan 0.000 0.442 170 K N 0.775 121.103 120.400 -0.121 0.000 2.116 170 K HA -0.048 4.273 4.320 0.002 0.000 0.203 170 K C 0.764 177.321 176.600 -0.072 0.000 1.052 170 K CA 0.958 57.193 56.287 -0.087 0.000 0.952 170 K CB 0.251 32.702 32.500 -0.081 0.000 0.729 170 K HN -0.001 nan 8.250 nan 0.000 0.446 171 R N 0.188 120.643 120.500 -0.075 0.000 2.549 171 R HA 0.280 4.621 4.340 0.002 0.000 0.291 171 R C -2.803 173.464 176.300 -0.055 0.000 1.164 171 R CA -1.892 54.175 56.100 -0.056 0.000 0.973 171 R CB 1.516 31.791 30.300 -0.043 0.000 1.210 171 R HN -0.097 nan 8.270 nan 0.000 0.422 172 P HA -0.030 nan 4.420 nan 0.000 0.260 172 P C -1.203 176.098 177.300 0.001 0.000 1.185 172 P CA 0.509 63.590 63.100 -0.032 0.000 0.763 172 P CB 0.415 32.103 31.700 -0.019 0.000 0.776 173 R N 2.413 122.934 120.500 0.035 0.000 2.741 173 R HA 0.578 4.919 4.340 0.002 0.000 0.276 173 R C -3.253 173.135 176.300 0.146 0.000 1.028 173 R CA -2.128 54.010 56.100 0.064 0.000 0.865 173 R CB -0.430 29.893 30.300 0.037 0.000 1.268 173 R HN 0.006 nan 8.270 nan 0.000 0.475 174 P HA 0.069 nan 4.420 nan 0.000 0.264 174 P C -1.565 175.847 177.300 0.188 0.000 1.193 174 P CA 0.318 63.486 63.100 0.114 0.000 0.763 174 P CB 0.039 31.767 31.700 0.047 0.000 0.810 175 Y N 0.576 120.873 120.300 -0.005 0.000 2.705 175 Y HA 0.771 5.323 4.550 0.002 0.000 0.332 175 Y C -1.864 174.030 175.900 -0.011 0.000 1.221 175 Y CA -1.469 56.629 58.100 -0.004 0.000 1.059 175 Y CB 0.728 39.185 38.460 -0.005 0.000 1.298 175 Y HN 0.082 nan 8.280 nan 0.000 0.459 176 V N 1.831 121.690 119.914 -0.091 0.000 2.623 176 V HA 0.471 4.593 4.120 0.002 0.000 0.304 176 V C -2.663 173.458 176.094 0.044 0.000 1.054 176 V CA -2.162 60.024 62.300 -0.190 0.000 0.882 176 V CB 1.989 33.740 31.823 -0.120 0.000 1.002 176 V HN 0.652 nan 8.190 nan 0.000 0.424 177 P HA 0.032 nan 4.420 nan 0.000 0.264 177 P C 0.743 178.083 177.300 0.067 0.000 1.183 177 P CA 0.010 63.191 63.100 0.135 0.000 0.763 177 P CB 0.658 32.405 31.700 0.078 0.000 0.807 178 L N 3.856 125.129 121.223 0.084 0.000 2.127 178 L HA -0.209 4.132 4.340 0.002 0.000 0.211 178 L C 2.007 178.890 176.870 0.021 0.000 1.089 178 L CA 2.035 56.910 54.840 0.058 0.000 0.757 178 L CB -0.937 41.169 42.059 0.078 0.000 0.899 178 L HN 0.321 nan 8.230 nan 0.000 0.434 179 E N -1.155 119.056 120.200 0.018 0.000 2.110 179 E HA -0.154 4.198 4.350 0.002 0.000 0.193 179 E C 2.122 178.708 176.600 -0.024 0.000 0.988 179 E CA 1.314 57.715 56.400 0.002 0.000 0.804 179 E CB -0.137 29.566 29.700 0.006 0.000 0.745 179 E HN 0.372 nan 8.360 nan 0.000 0.458 180 V N 0.605 120.495 119.914 -0.040 0.000 2.379 180 V HA -0.235 3.886 4.120 0.002 0.000 0.245 180 V C 2.216 178.232 176.094 -0.130 0.000 1.044 180 V CA 1.806 64.054 62.300 -0.086 0.000 1.036 180 V CB -0.496 31.266 31.823 -0.101 0.000 0.664 180 V HN 0.306 nan 8.190 nan 0.000 0.453 181 Q N 0.222 119.960 119.800 -0.103 0.000 2.084 181 Q HA -0.193 4.149 4.340 0.002 0.000 0.202 181 Q C 2.456 178.398 176.000 -0.098 0.000 0.978 181 Q CA 1.841 57.569 55.803 -0.124 0.000 0.844 181 Q CB -0.451 28.253 28.738 -0.056 0.000 0.898 181 Q HN 0.655 nan 8.270 nan 0.000 0.426 182 A N 1.500 124.291 122.820 -0.048 0.000 1.933 182 A HA -0.219 4.103 4.320 0.002 0.000 0.218 182 A C 2.086 179.659 177.584 -0.019 0.000 1.175 182 A CA 1.500 53.523 52.037 -0.022 0.000 0.628 182 A CB -0.544 18.453 19.000 -0.005 0.000 0.814 182 A HN 0.240 nan 8.150 nan 0.000 0.444 183 R N -0.386 120.092 120.500 -0.038 0.000 2.081 183 R HA -0.097 4.244 4.340 0.002 0.000 0.235 183 R C 2.284 178.573 176.300 -0.019 0.000 1.131 183 R CA 1.409 57.496 56.100 -0.021 0.000 0.960 183 R CB -0.395 29.883 30.300 -0.037 0.000 0.856 183 R HN 0.437 nan 8.270 nan 0.000 0.436 184 A N 0.270 123.002 122.820 -0.147 0.000 1.902 184 A HA -0.097 4.224 4.320 0.002 0.000 0.217 184 A C 2.242 179.926 177.584 0.166 0.000 1.181 184 A CA 1.525 53.397 52.037 -0.274 0.000 0.623 184 A CB -0.479 17.990 19.000 -0.885 0.000 0.818 184 A HN 0.232 nan 8.150 nan 0.000 0.443 185 V N -0.143 119.820 119.914 0.082 0.000 2.427 185 V HA -0.230 3.891 4.120 0.002 0.000 0.248 185 V C 2.624 178.819 176.094 0.169 0.000 1.051 185 V CA 2.211 64.597 62.300 0.145 0.000 1.048 185 V CB -0.777 31.072 31.823 0.043 0.000 0.666 185 V HN 0.653 nan 8.190 nan 0.000 0.456 186 R N -0.417 120.159 120.500 0.128 0.000 2.073 186 R HA -0.161 4.181 4.340 0.002 0.000 0.234 186 R C 2.220 178.632 176.300 0.186 0.000 1.134 186 R CA 1.568 57.742 56.100 0.123 0.000 0.952 186 R CB -0.262 30.088 30.300 0.083 0.000 0.850 186 R HN 0.334 nan 8.270 nan 0.000 0.433 187 L N 0.634 122.008 121.223 0.250 0.000 2.042 187 L HA -0.117 4.224 4.340 0.002 0.000 0.210 187 L C 2.522 179.614 176.870 0.370 0.000 1.076 187 L CA 2.077 57.111 54.840 0.323 0.000 0.749 187 L CB -0.948 41.357 42.059 0.410 0.000 0.893 187 L HN 0.279 nan 8.230 nan 0.000 0.432 188 A N -0.795 122.259 122.820 0.391 0.000 1.902 188 A HA -0.161 4.161 4.320 0.002 0.000 0.217 188 A C 2.318 180.122 177.584 0.367 0.000 1.181 188 A CA 1.552 53.796 52.037 0.345 0.000 0.623 188 A CB -0.774 18.464 19.000 0.397 0.000 0.818 188 A HN 0.392 nan 8.150 nan 0.000 0.443 189 L N -0.453 120.934 121.223 0.273 0.000 2.131 189 L HA -0.190 4.151 4.340 0.002 0.000 0.210 189 L C 2.308 179.267 176.870 0.149 0.000 1.092 189 L CA 1.416 56.373 54.840 0.195 0.000 0.759 189 L CB -0.608 41.525 42.059 0.124 0.000 0.903 189 L HN 0.487 nan 8.230 nan 0.000 0.435 190 E N -0.883 119.415 120.200 0.162 0.000 2.409 190 E HA -0.182 4.170 4.350 0.002 0.000 0.198 190 E C 1.022 177.599 176.600 -0.039 0.000 1.024 190 E CA 0.632 57.070 56.400 0.064 0.000 0.861 190 E CB -0.075 29.660 29.700 0.059 0.000 0.788 190 E HN 0.601 nan 8.360 nan 0.000 0.521 191 H N -0.398 118.647 119.070 -0.043 0.000 2.517 191 H HA 0.228 4.785 4.556 0.002 0.000 0.282 191 H C 0.286 175.491 175.328 -0.205 0.000 1.023 191 H CA 0.062 56.021 56.048 -0.148 0.000 1.169 191 H CB 0.180 29.795 29.762 -0.245 0.000 1.454 191 H HN -0.021 nan 8.280 nan 0.000 0.556 192 L N 0.000 121.205 121.223 -0.030 0.000 2.949 192 L HA 0.000 4.341 4.340 0.002 0.000 0.249 192 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 192 L CB 0.000 42.087 42.059 0.046 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502