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 1pq3_1_E DATA FIRST_RESID 24 DATA SEQUENCE HSVAVIGAPF SQGQKRKGVE HGPAAIREAG LMKRLSSLGC HLKDFGDLSF DATA SEQUENCE TPVPKDDLYN NLIVNPRSVG LANQELAEVV SRAVSDGYSC VTLGGDHSLA DATA SEQUENCE IGTISGHARH CPDLCVVWVD AHADINTPLT TSSGNLHGQP VSFLLRELQD DATA SEQUENCE KVPQLPGFSW IKPCISSASI VYIGLRDVDP PEHFILKNYD IQYFSMRDID DATA SEQUENCE RLGIQKVMER TFDLLIGKRQ RPIHLSFDID AFDPTLAPAT GTPVVGGLTY DATA SEQUENCE REGMYIAEEI HNTGLLSALD LVEVNPQLAT SEEEAKTTAN LAVDVIASSF DATA SEQUENCE GQTREG 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 24 H HA 0.000 nan 4.556 nan 0.000 0.296 24 H C 0.000 175.372 175.328 0.073 0.000 0.993 24 H CA 0.000 56.089 56.048 0.068 0.000 1.023 24 H CB 0.000 29.827 29.762 0.108 0.000 1.292 25 S N 1.467 117.028 115.700 -0.231 0.000 2.554 25 S HA 0.627 5.097 4.470 -0.000 0.000 0.278 25 S C -0.385 174.271 174.600 0.093 0.000 1.242 25 S CA -0.683 57.490 58.200 -0.045 0.000 1.051 25 S CB 1.978 65.055 63.200 -0.204 0.000 0.986 25 S HN 0.341 nan 8.310 nan 0.000 0.502 26 V N 1.449 121.437 119.914 0.124 0.000 2.735 26 V HA 0.830 4.950 4.120 -0.000 0.000 0.310 26 V C 0.087 176.219 176.094 0.063 0.000 1.061 26 V CA -0.743 61.557 62.300 -0.001 0.000 0.913 26 V CB 1.666 33.246 31.823 -0.406 0.000 1.005 26 V HN 1.216 nan 8.190 nan 0.000 0.428 27 A N 3.724 126.550 122.820 0.009 0.000 2.337 27 A HA 0.914 5.234 4.320 -0.000 0.000 0.329 27 A C -1.020 176.520 177.584 -0.074 0.000 1.146 27 A CA -0.592 51.394 52.037 -0.085 0.000 0.800 27 A CB 1.745 20.633 19.000 -0.188 0.000 1.220 27 A HN 0.689 nan 8.150 nan 0.000 0.472 28 V N 3.113 123.017 119.914 -0.016 0.000 2.487 28 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 28 V C -0.622 175.476 176.094 0.006 0.000 1.028 28 V CA -0.137 62.150 62.300 -0.022 0.000 0.860 28 V CB 1.325 33.135 31.823 -0.022 0.000 0.991 28 V HN 0.734 nan 8.190 nan 0.000 0.427 29 I N 3.547 124.092 120.570 -0.042 0.000 2.466 29 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 29 I C 0.582 176.705 176.117 0.010 0.000 1.026 29 I CA -0.538 60.739 61.300 -0.039 0.000 1.078 29 I CB 2.163 40.078 38.000 -0.143 0.000 1.249 29 I HN 0.704 nan 8.210 nan 0.000 0.429 30 G N 4.271 113.087 108.800 0.026 0.000 2.319 30 G HA2 0.612 4.572 3.960 -0.000 0.000 0.308 30 G HA3 0.612 4.572 3.960 -0.000 0.000 0.308 30 G C -0.397 174.558 174.900 0.092 0.000 1.117 30 G CA -0.389 44.744 45.100 0.055 0.000 0.903 30 G HN 0.744 nan 8.290 nan 0.000 0.436 31 A N 4.778 127.704 122.820 0.177 0.000 2.786 31 A HA 0.660 4.979 4.320 -0.000 0.000 0.346 31 A C -2.330 175.488 177.584 0.391 0.000 1.265 31 A CA -1.475 50.786 52.037 0.374 0.000 0.858 31 A CB 1.114 20.345 19.000 0.386 0.000 1.118 31 A HN 0.380 nan 8.150 nan 0.000 0.482 32 P HA 0.109 nan 4.420 nan 0.000 0.232 32 P C -0.707 176.791 177.300 0.331 0.000 1.738 32 P CA 0.297 63.549 63.100 0.254 0.000 0.948 32 P CB -0.680 31.118 31.700 0.162 0.000 1.943 33 F N 1.415 121.426 119.950 0.102 0.000 2.425 33 F HA 0.433 4.960 4.527 -0.000 0.000 0.331 33 F C 1.172 176.946 175.800 -0.044 0.000 1.085 33 F CA -0.427 57.540 58.000 -0.055 0.000 1.028 33 F CB 1.619 40.423 39.000 -0.328 0.000 1.177 33 F HN -0.014 nan 8.300 nan 0.000 0.487 34 S N 1.921 117.132 115.700 -0.815 0.000 2.817 34 S HA 0.097 4.567 4.470 -0.000 0.000 0.262 34 S C 0.510 174.684 174.600 -0.710 0.000 1.051 34 S CA -0.288 57.575 58.200 -0.561 0.000 1.185 34 S CB -0.249 62.765 63.200 -0.311 0.000 1.152 34 S HN 0.745 nan 8.310 nan 0.000 0.653 35 Q N 1.142 120.157 119.800 -1.308 0.000 2.344 35 Q HA 0.232 4.571 4.340 -0.000 0.000 0.212 35 Q C 1.341 177.148 176.000 -0.320 0.000 0.943 35 Q CA 0.418 55.796 55.803 -0.708 0.000 0.955 35 Q CB -0.165 28.269 28.738 -0.508 0.000 1.000 35 Q HN 0.744 nan 8.270 nan 0.000 0.488 36 G N 0.213 108.855 108.800 -0.262 0.000 3.088 36 G HA2 0.063 4.023 3.960 -0.000 0.000 0.217 36 G HA3 0.063 4.023 3.960 -0.000 0.000 0.217 36 G C 0.161 174.913 174.900 -0.248 0.000 1.159 36 G CA 0.026 45.121 45.100 -0.007 0.000 0.760 36 G HN 0.325 nan 8.290 nan 0.000 0.550 37 Q N -2.374 117.213 119.800 -0.355 0.000 2.737 37 Q HA 0.558 4.898 4.340 -0.000 0.000 0.307 37 Q C -0.086 175.763 176.000 -0.251 0.000 0.905 37 Q CA -0.884 54.642 55.803 -0.462 0.000 0.753 37 Q CB 0.898 29.108 28.738 -0.880 0.000 1.463 37 Q HN -0.091 nan 8.270 nan 0.000 0.455 38 K N -0.444 119.849 120.400 -0.178 0.000 2.352 38 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 38 K C -0.132 176.421 176.600 -0.077 0.000 1.038 38 K CA -0.186 56.039 56.287 -0.104 0.000 1.023 38 K CB 0.496 32.959 32.500 -0.062 0.000 0.840 38 K HN 0.239 nan 8.250 nan 0.000 0.519 39 R N 2.069 122.528 120.500 -0.068 0.000 2.442 39 R HA 0.119 4.459 4.340 -0.000 0.000 0.291 39 R C 0.056 176.331 176.300 -0.041 0.000 1.069 39 R CA 0.026 56.107 56.100 -0.031 0.000 1.022 39 R CB 0.283 30.584 30.300 0.001 0.000 0.976 39 R HN -0.127 nan 8.270 nan 0.000 0.443 40 K N 0.785 121.173 120.400 -0.020 0.000 2.205 40 K HA 0.353 4.673 4.320 -0.000 0.000 0.279 40 K C 0.982 177.594 176.600 0.019 0.000 1.027 40 K CA 0.259 56.534 56.287 -0.020 0.000 0.932 40 K CB 1.534 34.032 32.500 -0.003 0.000 1.032 40 K HN 0.845 nan 8.250 nan 0.000 0.466 41 G N 0.651 109.455 108.800 0.006 0.000 2.705 41 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.193 41 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.193 41 G C 0.712 175.639 174.900 0.045 0.000 1.015 41 G CA 0.016 45.175 45.100 0.097 0.000 0.743 41 G HN 0.324 nan 8.290 nan 0.000 0.476 42 V N 2.312 122.224 119.914 -0.003 0.000 2.867 42 V HA -0.032 4.088 4.120 -0.000 0.000 0.260 42 V C 2.522 178.607 176.094 -0.016 0.000 1.099 42 V CA 2.293 64.601 62.300 0.014 0.000 1.122 42 V CB -0.484 31.347 31.823 0.014 0.000 0.708 42 V HN 0.714 nan 8.190 nan 0.000 0.490 43 E N 0.246 120.371 120.200 -0.125 0.000 2.418 43 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 43 E C 1.493 177.989 176.600 -0.174 0.000 1.026 43 E CA 1.166 57.474 56.400 -0.154 0.000 0.862 43 E CB -0.488 29.064 29.700 -0.246 0.000 0.799 43 E HN 0.728 nan 8.360 nan 0.000 0.518 44 H N 0.335 119.434 119.070 0.049 0.000 2.553 44 H HA 0.215 4.771 4.556 -0.000 0.000 0.265 44 H C 1.980 177.336 175.328 0.046 0.000 0.964 44 H CA 0.602 56.677 56.048 0.044 0.000 1.156 44 H CB 0.241 30.022 29.762 0.032 0.000 1.411 44 H HN 0.348 nan 8.280 nan 0.000 0.558 45 G N 2.641 111.522 108.800 0.135 0.000 2.529 45 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 45 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 45 G C -0.623 174.333 174.900 0.094 0.000 1.177 45 G CA 0.484 45.648 45.100 0.106 0.000 0.773 45 G HN 0.345 nan 8.290 nan 0.000 0.573 46 P HA -0.131 nan 4.420 nan 0.000 0.216 46 P C 2.275 179.617 177.300 0.069 0.000 1.157 46 P CA 2.305 65.452 63.100 0.078 0.000 0.880 46 P CB -0.219 31.532 31.700 0.085 0.000 0.791 47 A N -0.339 122.533 122.820 0.087 0.000 1.902 47 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 47 A C 2.320 179.936 177.584 0.053 0.000 1.181 47 A CA 2.251 54.331 52.037 0.071 0.000 0.623 47 A CB -1.651 17.406 19.000 0.096 0.000 0.818 47 A HN 0.197 nan 8.150 nan 0.000 0.443 48 A N 0.125 122.984 122.820 0.064 0.000 1.865 48 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 48 A C 2.139 179.743 177.584 0.034 0.000 1.191 48 A CA 1.636 53.700 52.037 0.045 0.000 0.623 48 A CB -0.692 18.342 19.000 0.057 0.000 0.826 48 A HN 0.506 nan 8.150 nan 0.000 0.444 49 I N -1.240 119.353 120.570 0.040 0.000 2.226 49 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 49 I C 2.815 178.944 176.117 0.020 0.000 1.100 49 I CA 1.614 62.931 61.300 0.029 0.000 1.374 49 I CB -0.383 37.637 38.000 0.033 0.000 1.057 49 I HN 0.285 nan 8.210 nan 0.000 0.413 50 R N 0.809 121.322 120.500 0.022 0.000 2.081 50 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 50 R C 2.064 178.368 176.300 0.008 0.000 1.131 50 R CA 1.505 57.612 56.100 0.013 0.000 0.960 50 R CB -0.173 30.136 30.300 0.016 0.000 0.856 50 R HN 0.385 nan 8.270 nan 0.000 0.436 51 E N -0.467 119.739 120.200 0.011 0.000 2.409 51 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 51 E C 1.102 177.704 176.600 0.002 0.000 1.024 51 E CA 0.675 57.078 56.400 0.005 0.000 0.861 51 E CB 0.213 29.916 29.700 0.006 0.000 0.788 51 E HN 0.346 nan 8.360 nan 0.000 0.521 52 A N 0.101 122.924 122.820 0.005 0.000 2.278 52 A HA 0.328 4.648 4.320 -0.000 0.000 0.212 52 A C 1.531 179.115 177.584 -0.000 0.000 1.213 52 A CA 0.578 52.616 52.037 0.002 0.000 0.840 52 A CB -0.187 18.816 19.000 0.005 0.000 0.866 52 A HN 0.276 nan 8.150 nan 0.000 0.489 53 G N -1.050 107.749 108.800 -0.002 0.000 2.132 53 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 53 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 53 G C 0.766 175.663 174.900 -0.006 0.000 0.989 53 G CA 0.554 45.651 45.100 -0.005 0.000 0.676 53 G HN 0.960 nan 8.290 nan 0.000 0.522 54 L N 0.043 121.264 121.223 -0.004 0.000 1.978 54 L HA -0.103 4.237 4.340 -0.000 0.000 0.218 54 L C 2.825 179.685 176.870 -0.017 0.000 1.075 54 L CA 3.245 58.081 54.840 -0.006 0.000 0.767 54 L CB -0.466 41.592 42.059 -0.002 0.000 0.890 54 L HN 0.320 nan 8.230 nan 0.000 0.434 55 M N 0.296 119.883 119.600 -0.022 0.000 2.082 55 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 55 M C 2.223 178.503 176.300 -0.034 0.000 1.071 55 M CA 2.515 57.794 55.300 -0.035 0.000 1.103 55 M CB -1.339 31.240 32.600 -0.034 0.000 1.307 55 M HN 0.545 nan 8.290 nan 0.000 0.409 56 K N -0.675 119.710 120.400 -0.024 0.000 2.365 56 K HA -0.127 4.193 4.320 -0.000 0.000 0.199 56 K C 2.000 178.591 176.600 -0.015 0.000 1.045 56 K CA 1.041 57.316 56.287 -0.021 0.000 0.962 56 K CB -0.237 32.253 32.500 -0.016 0.000 0.759 56 K HN 0.029 nan 8.250 nan 0.000 0.469 57 R N 1.338 121.830 120.500 -0.013 0.000 2.115 57 R HA 0.106 4.446 4.340 -0.000 0.000 0.226 57 R C 1.874 178.169 176.300 -0.009 0.000 1.100 57 R CA 0.970 57.066 56.100 -0.007 0.000 0.980 57 R CB -0.329 29.970 30.300 -0.002 0.000 0.875 57 R HN 0.311 nan 8.270 nan 0.000 0.445 58 L N -0.647 120.562 121.223 -0.024 0.000 2.095 58 L HA -0.033 4.307 4.340 -0.000 0.000 0.204 58 L C 2.103 178.955 176.870 -0.030 0.000 1.080 58 L CA 1.301 56.117 54.840 -0.040 0.000 0.759 58 L CB -0.287 41.717 42.059 -0.092 0.000 0.914 58 L HN 0.178 nan 8.230 nan 0.000 0.439 59 S N -0.855 114.828 115.700 -0.028 0.000 2.402 59 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 59 S C 2.141 176.743 174.600 0.002 0.000 1.021 59 S CA 1.372 59.565 58.200 -0.012 0.000 0.974 59 S CB -0.155 63.035 63.200 -0.016 0.000 0.800 59 S HN 0.371 nan 8.310 nan 0.000 0.484 60 S N 1.194 116.894 115.700 -0.001 0.000 2.420 60 S HA -0.053 4.417 4.470 -0.000 0.000 0.237 60 S C 1.597 176.204 174.600 0.011 0.000 1.023 60 S CA 0.928 59.130 58.200 0.004 0.000 0.991 60 S CB -0.379 62.822 63.200 0.002 0.000 0.792 60 S HN 0.472 nan 8.310 nan 0.000 0.488 61 L N -0.468 120.763 121.223 0.013 0.000 2.270 61 L HA 0.244 4.584 4.340 -0.000 0.000 0.210 61 L C 1.974 178.866 176.870 0.036 0.000 1.104 61 L CA 0.702 55.556 54.840 0.023 0.000 0.804 61 L CB -0.315 41.761 42.059 0.029 0.000 0.937 61 L HN 0.567 nan 8.230 nan 0.000 0.450 62 G N -1.517 107.305 108.800 0.036 0.000 2.205 62 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.180 62 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.180 62 G C 0.178 175.117 174.900 0.066 0.000 1.004 62 G CA -0.303 44.826 45.100 0.049 0.000 0.670 62 G HN 0.212 nan 8.290 nan 0.000 0.496 63 C N 1.277 120.608 119.300 0.052 0.000 2.662 63 C HA 0.507 4.967 4.460 -0.000 0.000 0.420 63 C C 0.859 175.896 174.990 0.079 0.000 1.314 63 C CA -0.149 58.901 59.018 0.054 0.000 1.963 63 C CB 0.007 27.728 27.740 -0.032 0.000 2.686 63 C HN 0.504 nan 8.230 nan 0.000 0.609 64 H N 2.148 121.213 119.070 -0.008 0.000 2.668 64 H HA 0.542 5.098 4.556 -0.000 0.000 0.303 64 H C -0.580 174.768 175.328 0.033 0.000 1.074 64 H CA -0.310 55.740 56.048 0.003 0.000 1.406 64 H CB 0.219 29.974 29.762 -0.011 0.000 1.442 64 H HN 0.378 nan 8.280 nan 0.000 0.482 65 L N 4.843 125.918 121.223 -0.247 0.000 2.334 65 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 65 L C -0.108 176.649 176.870 -0.188 0.000 1.036 65 L CA -0.507 54.235 54.840 -0.164 0.000 0.807 65 L CB 1.307 43.280 42.059 -0.143 0.000 1.231 65 L HN 0.559 nan 8.230 nan 0.000 0.438 66 K N 2.372 122.684 120.400 -0.147 0.000 2.656 66 K HA 0.215 4.535 4.320 -0.000 0.000 0.241 66 K C -1.550 174.945 176.600 -0.175 0.000 0.967 66 K CA -0.474 55.659 56.287 -0.258 0.000 0.946 66 K CB 1.268 33.432 32.500 -0.560 0.000 1.164 66 K HN 0.535 nan 8.250 nan 0.000 0.459 67 D N 3.344 123.646 120.400 -0.164 0.000 2.313 67 D HA 0.145 4.785 4.640 -0.000 0.000 0.239 67 D C 0.331 176.577 176.300 -0.090 0.000 1.142 67 D CA -0.422 53.543 54.000 -0.059 0.000 0.847 67 D CB 0.461 41.220 40.800 -0.068 0.000 1.082 67 D HN 0.307 nan 8.370 nan 0.000 0.480 68 F N 2.325 122.182 119.950 -0.155 0.000 2.797 68 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 68 F C 1.846 177.581 175.800 -0.110 0.000 1.130 68 F CA 0.674 58.591 58.000 -0.138 0.000 1.387 68 F CB -0.282 38.633 39.000 -0.142 0.000 1.107 68 F HN 0.618 nan 8.300 nan 0.000 0.577 69 G N 0.348 109.182 108.800 0.058 0.000 2.693 69 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 69 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 69 G C -1.195 173.713 174.900 0.013 0.000 1.354 69 G CA -0.805 44.301 45.100 0.010 0.000 0.873 69 G HN 0.100 nan 8.290 nan 0.000 0.562 70 D N 0.618 121.011 120.400 -0.011 0.000 2.274 70 D HA 0.553 5.193 4.640 -0.000 0.000 0.239 70 D C 1.015 177.262 176.300 -0.088 0.000 1.104 70 D CA -0.322 53.665 54.000 -0.021 0.000 0.840 70 D CB 1.044 41.847 40.800 0.005 0.000 1.100 70 D HN 0.565 nan 8.370 nan 0.000 0.477 71 L N 1.158 122.276 121.223 -0.175 0.000 2.467 71 L HA 0.220 4.560 4.340 -0.000 0.000 0.270 71 L C 0.754 177.340 176.870 -0.474 0.000 1.205 71 L CA 0.019 54.619 54.840 -0.400 0.000 0.828 71 L CB 0.659 42.295 42.059 -0.705 0.000 1.101 71 L HN 0.277 nan 8.230 nan 0.000 0.479 72 S N 1.907 117.336 115.700 -0.452 0.000 2.669 72 S HA 0.529 4.999 4.470 -0.000 0.000 0.315 72 S C -0.588 173.833 174.600 -0.298 0.000 1.106 72 S CA -0.659 57.384 58.200 -0.263 0.000 1.107 72 S CB 0.052 63.183 63.200 -0.115 0.000 0.990 72 S HN 0.286 nan 8.310 nan 0.000 0.471 73 F N 2.636 122.597 119.950 0.018 0.000 2.399 73 F HA 0.282 4.809 4.527 -0.000 0.000 0.342 73 F C 1.419 177.226 175.800 0.012 0.000 1.106 73 F CA -0.673 57.322 58.000 -0.008 0.000 1.196 73 F CB 0.804 39.795 39.000 -0.015 0.000 1.163 73 F HN 0.356 nan 8.300 nan 0.000 0.547 74 T N 2.721 117.374 114.554 0.165 0.000 2.738 74 T HA 0.259 4.609 4.350 -0.000 0.000 0.293 74 T C -2.337 172.430 174.700 0.113 0.000 0.913 74 T CA -1.493 60.664 62.100 0.096 0.000 1.103 74 T CB 0.001 68.893 68.868 0.041 0.000 0.880 74 T HN 0.195 nan 8.240 nan 0.000 0.526 75 P HA 0.286 nan 4.420 nan 0.000 0.271 75 P C -0.810 176.538 177.300 0.079 0.000 1.233 75 P CA -0.595 62.572 63.100 0.111 0.000 0.789 75 P CB 0.518 32.272 31.700 0.090 0.000 0.951 76 V N 3.381 123.343 119.914 0.080 0.000 2.325 76 V HA 0.267 4.387 4.120 -0.000 0.000 0.280 76 V C -2.237 173.890 176.094 0.056 0.000 1.016 76 V CA -1.653 60.685 62.300 0.063 0.000 0.818 76 V CB 1.089 32.953 31.823 0.068 0.000 1.019 76 V HN 0.539 nan 8.190 nan 0.000 0.434 77 P HA 0.162 nan 4.420 nan 0.000 0.267 77 P C -0.073 177.250 177.300 0.038 0.000 1.205 77 P CA -0.178 62.945 63.100 0.038 0.000 0.765 77 P CB 0.251 31.970 31.700 0.032 0.000 0.828 78 K N 1.525 121.947 120.400 0.036 0.000 3.898 78 K HA -0.202 4.117 4.320 -0.000 0.000 0.282 78 K C -0.938 175.689 176.600 0.046 0.000 1.014 78 K CA 0.364 56.673 56.287 0.037 0.000 0.848 78 K CB -1.484 31.036 32.500 0.033 0.000 1.469 78 K HN 0.490 nan 8.250 nan 0.000 0.446 79 D N 2.342 122.773 120.400 0.051 0.000 2.458 79 D HA 0.149 4.788 4.640 -0.000 0.000 0.258 79 D C -0.354 175.984 176.300 0.062 0.000 1.134 79 D CA -0.586 53.452 54.000 0.063 0.000 0.915 79 D CB 0.474 41.317 40.800 0.072 0.000 1.028 79 D HN 0.331 nan 8.370 nan 0.000 0.508 80 D N 1.524 121.962 120.400 0.064 0.000 2.432 80 D HA 0.205 4.845 4.640 -0.000 0.000 0.258 80 D C 0.480 176.828 176.300 0.081 0.000 1.146 80 D CA -0.804 53.232 54.000 0.060 0.000 1.015 80 D CB 1.058 41.886 40.800 0.047 0.000 1.107 80 D HN 0.155 nan 8.370 nan 0.000 0.529 81 L N 0.236 121.499 121.223 0.066 0.000 2.559 81 L HA -0.068 4.272 4.340 -0.000 0.000 0.282 81 L C 0.046 176.984 176.870 0.113 0.000 1.232 81 L CA 0.464 55.350 54.840 0.076 0.000 0.885 81 L CB -0.710 41.372 42.059 0.038 0.000 1.131 81 L HN 0.324 nan 8.230 nan 0.000 0.498 82 Y N 4.156 124.453 120.300 -0.004 0.000 2.320 82 Y HA 0.235 4.785 4.550 -0.000 0.000 0.334 82 Y C 0.986 176.878 175.900 -0.012 0.000 1.055 82 Y CA -0.817 57.277 58.100 -0.010 0.000 1.143 82 Y CB 0.522 38.967 38.460 -0.026 0.000 1.193 82 Y HN 0.695 nan 8.280 nan 0.000 0.477 83 N N 3.791 122.180 118.700 -0.517 0.000 2.681 83 N HA -0.344 4.395 4.740 -0.000 0.000 0.250 83 N C 0.051 175.466 175.510 -0.158 0.000 1.133 83 N CA 1.648 54.467 53.050 -0.384 0.000 0.732 83 N CB -1.249 36.975 38.487 -0.437 0.000 1.107 83 N HN 0.859 nan 8.380 nan 0.000 0.559 84 N N -1.880 116.766 118.700 -0.090 0.000 2.850 84 N HA -0.230 4.509 4.740 -0.000 0.000 0.249 84 N C 0.616 176.119 175.510 -0.013 0.000 1.060 84 N CA 1.676 54.703 53.050 -0.038 0.000 0.825 84 N CB -1.056 37.404 38.487 -0.045 0.000 1.132 84 N HN 0.680 nan 8.380 nan 0.000 0.564 85 L N -5.594 115.632 121.223 0.006 0.000 2.885 85 L HA 0.502 4.842 4.340 -0.000 0.000 0.263 85 L C 0.093 176.991 176.870 0.046 0.000 1.033 85 L CA -0.650 54.202 54.840 0.020 0.000 1.051 85 L CB -0.109 41.956 42.059 0.012 0.000 1.860 85 L HN -0.182 nan 8.230 nan 0.000 0.544 86 I N 4.045 124.662 120.570 0.078 0.000 2.664 86 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 86 I C 0.268 176.434 176.117 0.082 0.000 1.154 86 I CA 0.224 61.579 61.300 0.092 0.000 1.402 86 I CB 0.539 38.617 38.000 0.131 0.000 1.395 86 I HN -0.068 nan 8.210 nan 0.000 0.545 87 V N 7.376 127.328 119.914 0.063 0.000 2.644 87 V HA 0.218 4.338 4.120 -0.000 0.000 0.295 87 V C 0.821 176.955 176.094 0.067 0.000 1.053 87 V CA -0.879 61.452 62.300 0.052 0.000 0.987 87 V CB 0.855 32.692 31.823 0.024 0.000 1.006 87 V HN 0.823 nan 8.190 nan 0.000 0.472 88 N N 2.567 121.307 118.700 0.067 0.000 2.702 88 N HA -0.190 4.550 4.740 -0.000 0.000 0.261 88 N C -2.050 173.542 175.510 0.137 0.000 0.965 88 N CA 0.653 53.759 53.050 0.092 0.000 0.795 88 N CB -0.966 37.570 38.487 0.081 0.000 0.909 88 N HN 0.515 nan 8.380 nan 0.000 0.546 89 P HA -0.213 nan 4.420 nan 0.000 0.212 89 P C 1.497 178.950 177.300 0.255 0.000 1.178 89 P CA 1.769 64.947 63.100 0.129 0.000 0.915 89 P CB 0.061 31.755 31.700 -0.010 0.000 0.788 90 R N -0.980 119.620 120.500 0.166 0.000 2.235 90 R HA 0.060 4.400 4.340 -0.000 0.000 0.213 90 R C 2.226 178.598 176.300 0.120 0.000 1.059 90 R CA 1.259 57.451 56.100 0.153 0.000 0.997 90 R CB -1.239 29.123 30.300 0.103 0.000 0.884 90 R HN 0.085 nan 8.270 nan 0.000 0.462 91 S N 0.652 116.437 115.700 0.142 0.000 2.377 91 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 91 S C 1.890 176.581 174.600 0.152 0.000 1.030 91 S CA 0.710 59.003 58.200 0.155 0.000 0.970 91 S CB 0.027 63.340 63.200 0.189 0.000 0.830 91 S HN 0.210 nan 8.310 nan 0.000 0.473 92 V N 1.325 121.371 119.914 0.220 0.000 2.453 92 V HA 0.003 4.123 4.120 -0.000 0.000 0.247 92 V C 2.628 178.635 176.094 -0.145 0.000 1.048 92 V CA 1.722 64.098 62.300 0.126 0.000 1.049 92 V CB -1.246 30.765 31.823 0.313 0.000 0.672 92 V HN 0.598 nan 8.190 nan 0.000 0.457 93 G N -0.345 108.412 108.800 -0.071 0.000 2.408 93 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 93 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 93 G C 1.543 176.379 174.900 -0.107 0.000 1.150 93 G CA 0.979 45.931 45.100 -0.248 0.000 0.776 93 G HN 0.422 nan 8.290 nan 0.000 0.542 94 L N 1.213 122.362 121.223 -0.123 0.000 2.072 94 L HA 0.311 4.651 4.340 -0.000 0.000 0.205 94 L C 3.043 179.760 176.870 -0.256 0.000 1.079 94 L CA 1.885 56.615 54.840 -0.183 0.000 0.752 94 L CB -0.770 41.239 42.059 -0.083 0.000 0.906 94 L HN 0.213 nan 8.230 nan 0.000 0.436 95 A N -0.433 122.168 122.820 -0.366 0.000 1.908 95 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 95 A C 2.142 179.429 177.584 -0.494 0.000 1.181 95 A CA 1.930 53.609 52.037 -0.598 0.000 0.627 95 A CB -0.794 17.203 19.000 -1.673 0.000 0.818 95 A HN 0.613 nan 8.150 nan 0.000 0.445 96 N N -0.692 117.732 118.700 -0.459 0.000 2.244 96 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 96 N C 1.954 177.292 175.510 -0.286 0.000 1.016 96 N CA 1.397 54.317 53.050 -0.216 0.000 0.866 96 N CB -0.262 38.214 38.487 -0.020 0.000 0.980 96 N HN 0.746 nan 8.380 nan 0.000 0.430 97 Q N 1.003 120.387 119.800 -0.692 0.000 2.167 97 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 97 Q C 1.307 176.917 176.000 -0.648 0.000 0.970 97 Q CA 1.152 56.111 55.803 -1.407 0.000 0.855 97 Q CB 0.204 27.965 28.738 -1.629 0.000 0.911 97 Q HN 0.428 nan 8.270 nan 0.000 0.438 98 E N 0.175 120.171 120.200 -0.340 0.000 2.046 98 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 98 E C 2.040 178.595 176.600 -0.076 0.000 0.982 98 E CA 0.835 57.142 56.400 -0.154 0.000 0.800 98 E CB -0.117 29.570 29.700 -0.022 0.000 0.756 98 E HN 0.235 nan 8.360 nan 0.000 0.449 99 L N 1.369 122.616 121.223 0.040 0.000 2.079 99 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 99 L C 2.199 179.066 176.870 -0.004 0.000 1.081 99 L CA 1.943 56.830 54.840 0.078 0.000 0.752 99 L CB -0.619 41.539 42.059 0.165 0.000 0.896 99 L HN 0.035 nan 8.230 nan 0.000 0.433 100 A N -0.770 122.023 122.820 -0.045 0.000 1.940 100 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 100 A C 2.170 179.749 177.584 -0.009 0.000 1.176 100 A CA 1.860 53.899 52.037 0.003 0.000 0.631 100 A CB -0.573 18.431 19.000 0.008 0.000 0.814 100 A HN 0.649 nan 8.150 nan 0.000 0.446 101 E N -0.425 119.734 120.200 -0.068 0.000 2.107 101 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 101 E C 1.970 178.558 176.600 -0.020 0.000 0.982 101 E CA 1.140 57.518 56.400 -0.036 0.000 0.809 101 E CB -0.200 29.459 29.700 -0.068 0.000 0.756 101 E HN 0.439 nan 8.360 nan 0.000 0.459 102 V N 1.022 120.903 119.914 -0.056 0.000 2.358 102 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 102 V C 2.346 178.322 176.094 -0.196 0.000 1.047 102 V CA 1.131 63.367 62.300 -0.106 0.000 1.035 102 V CB -0.292 31.447 31.823 -0.141 0.000 0.658 102 V HN 0.107 nan 8.190 nan 0.000 0.452 103 V N 1.107 120.944 119.914 -0.129 0.000 2.358 103 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 103 V C 2.747 178.826 176.094 -0.025 0.000 1.047 103 V CA 2.252 64.484 62.300 -0.113 0.000 1.035 103 V CB -0.746 31.072 31.823 -0.008 0.000 0.658 103 V HN 0.764 nan 8.190 nan 0.000 0.452 104 S N 0.306 116.046 115.700 0.067 0.000 2.423 104 S HA -0.235 4.235 4.470 -0.000 0.000 0.231 104 S C 2.037 176.703 174.600 0.110 0.000 1.014 104 S CA 1.348 59.665 58.200 0.195 0.000 0.965 104 S CB -0.376 62.983 63.200 0.265 0.000 0.785 104 S HN 0.431 nan 8.310 nan 0.000 0.495 105 R N 2.058 122.590 120.500 0.053 0.000 2.066 105 R HA 0.233 4.573 4.340 -0.000 0.000 0.232 105 R C 2.512 178.854 176.300 0.071 0.000 1.131 105 R CA 1.656 57.794 56.100 0.063 0.000 0.955 105 R CB -1.345 29.015 30.300 0.099 0.000 0.851 105 R HN 0.514 nan 8.270 nan 0.000 0.432 106 A N -0.505 122.308 122.820 -0.011 0.000 1.873 106 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 106 A C 2.281 179.949 177.584 0.140 0.000 1.186 106 A CA 1.675 53.742 52.037 0.051 0.000 0.616 106 A CB -0.754 18.031 19.000 -0.359 0.000 0.823 106 A HN 0.162 nan 8.150 nan 0.000 0.442 107 V N -0.316 119.614 119.914 0.028 0.000 2.594 107 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 107 V C 2.740 178.807 176.094 -0.045 0.000 1.069 107 V CA 2.197 64.519 62.300 0.035 0.000 1.082 107 V CB -0.582 31.284 31.823 0.071 0.000 0.680 107 V HN 0.624 nan 8.190 nan 0.000 0.469 108 S N -0.363 115.217 115.700 -0.199 0.000 2.387 108 S HA -0.151 4.318 4.470 -0.000 0.000 0.226 108 S C 1.453 175.977 174.600 -0.126 0.000 1.026 108 S CA 1.172 59.121 58.200 -0.419 0.000 0.972 108 S CB -0.308 62.562 63.200 -0.550 0.000 0.814 108 S HN 0.637 nan 8.310 nan 0.000 0.477 109 D N 0.403 120.819 120.400 0.028 0.000 2.323 109 D HA 0.225 4.865 4.640 -0.000 0.000 0.239 109 D C 1.320 177.573 176.300 -0.079 0.000 1.129 109 D CA 0.739 54.774 54.000 0.059 0.000 0.865 109 D CB -0.116 40.844 40.800 0.267 0.000 0.913 109 D HN 0.547 nan 8.370 nan 0.000 0.517 110 G N 0.346 109.113 108.800 -0.054 0.000 2.179 110 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 110 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 110 G C 0.090 174.908 174.900 -0.136 0.000 0.977 110 G CA -0.155 44.878 45.100 -0.112 0.000 0.641 110 G HN 0.342 nan 8.290 nan 0.000 0.533 111 Y N 1.059 121.359 120.300 -0.000 0.000 2.301 111 Y HA 0.556 5.106 4.550 -0.000 0.000 0.328 111 Y C 1.198 177.129 175.900 0.051 0.000 1.242 111 Y CA 0.111 58.217 58.100 0.010 0.000 1.323 111 Y CB 1.248 39.732 38.460 0.040 0.000 1.266 111 Y HN 0.063 nan 8.280 nan 0.000 0.527 112 S N 1.446 117.317 115.700 0.285 0.000 2.430 112 S HA 0.173 4.643 4.470 -0.000 0.000 0.289 112 S C -0.688 174.011 174.600 0.164 0.000 1.143 112 S CA -0.698 57.662 58.200 0.266 0.000 1.067 112 S CB 0.116 63.598 63.200 0.469 0.000 0.964 112 S HN 0.719 nan 8.310 nan 0.000 0.485 113 C N 5.950 125.279 119.300 0.048 0.000 2.394 113 C HA 0.517 4.977 4.460 -0.000 0.000 0.362 113 C C 0.046 175.041 174.990 0.008 0.000 1.268 113 C CA -0.370 58.630 59.018 -0.030 0.000 1.828 113 C CB -1.079 26.589 27.740 -0.119 0.000 2.442 113 C HN 0.631 nan 8.230 nan 0.000 0.549 114 V N 7.025 126.942 119.914 0.005 0.000 2.347 114 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 114 V C 0.382 176.477 176.094 0.001 0.000 1.021 114 V CA -0.045 62.281 62.300 0.043 0.000 0.847 114 V CB 1.630 33.484 31.823 0.052 0.000 0.990 114 V HN 0.959 nan 8.190 nan 0.000 0.444 115 T N 6.844 121.410 114.554 0.020 0.000 2.779 115 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 115 T C -0.297 174.434 174.700 0.051 0.000 0.987 115 T CA -0.335 61.784 62.100 0.032 0.000 0.966 115 T CB 0.935 69.839 68.868 0.060 0.000 0.933 115 T HN 0.352 nan 8.240 nan 0.000 0.442 116 L N 3.007 124.264 121.223 0.057 0.000 2.272 116 L HA 0.619 4.959 4.340 -0.000 0.000 0.289 116 L C 0.998 177.924 176.870 0.094 0.000 1.032 116 L CA -0.860 54.019 54.840 0.064 0.000 0.810 116 L CB 1.040 43.133 42.059 0.056 0.000 1.205 116 L HN 0.700 nan 8.230 nan 0.000 0.422 117 G N 1.619 110.473 108.800 0.090 0.000 2.425 117 G HA2 0.490 4.450 3.960 -0.000 0.000 0.302 117 G HA3 0.490 4.450 3.960 -0.000 0.000 0.302 117 G C 0.566 175.532 174.900 0.111 0.000 1.159 117 G CA 0.010 45.180 45.100 0.118 0.000 0.865 117 G HN 0.769 nan 8.290 nan 0.000 0.515 118 G N 1.025 109.902 108.800 0.128 0.000 2.207 118 G HA2 -0.002 3.958 3.960 -0.000 0.000 1.018 118 G HA3 -0.002 3.958 3.960 -0.000 0.000 1.018 118 G C 0.425 175.404 174.900 0.130 0.000 1.109 118 G CA 0.742 45.911 45.100 0.115 0.000 1.606 118 G HN 1.069 nan 8.290 nan 0.000 0.890 119 D N -3.177 117.312 120.400 0.147 0.000 2.361 119 D HA 0.068 4.708 4.640 -0.000 0.000 0.239 119 D C 1.013 177.501 176.300 0.313 0.000 1.200 119 D CA -0.000 54.138 54.000 0.230 0.000 0.915 119 D CB 0.273 41.200 40.800 0.210 0.000 1.170 119 D HN 0.532 nan 8.370 nan 0.000 0.444 120 H N -0.961 118.271 119.070 0.270 0.000 2.567 120 H HA -0.076 4.480 4.556 -0.000 0.000 0.276 120 H C 1.529 177.045 175.328 0.314 0.000 1.016 120 H CA 0.458 56.658 56.048 0.252 0.000 1.186 120 H CB 0.353 30.259 29.762 0.241 0.000 1.351 120 H HN 0.502 nan 8.280 nan 0.000 0.605 121 S N -0.209 115.762 115.700 0.451 0.000 2.481 121 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 121 S C 1.880 176.644 174.600 0.273 0.000 0.996 121 S CA 0.289 58.710 58.200 0.368 0.000 0.942 121 S CB -0.304 63.115 63.200 0.365 0.000 0.768 121 S HN 0.434 nan 8.310 nan 0.000 0.520 122 L N 0.991 122.375 121.223 0.269 0.000 2.353 122 L HA 0.019 4.359 4.340 -0.000 0.000 0.220 122 L C 2.946 179.939 176.870 0.205 0.000 1.133 122 L CA 0.828 55.764 54.840 0.160 0.000 0.798 122 L CB -0.746 41.409 42.059 0.161 0.000 0.922 122 L HN 0.483 nan 8.230 nan 0.000 0.445 123 A N 0.248 123.252 122.820 0.306 0.000 2.121 123 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 123 A C 2.190 179.915 177.584 0.236 0.000 1.154 123 A CA 1.052 53.278 52.037 0.315 0.000 0.679 123 A CB -0.478 18.770 19.000 0.414 0.000 0.795 123 A HN 0.381 nan 8.150 nan 0.000 0.458 124 I N -0.552 120.136 120.570 0.196 0.000 2.163 124 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 124 I C 2.742 178.936 176.117 0.128 0.000 1.081 124 I CA 1.304 62.675 61.300 0.118 0.000 1.353 124 I CB -0.672 37.337 38.000 0.014 0.000 1.054 124 I HN 0.383 nan 8.210 nan 0.000 0.407 125 G N 0.507 109.402 108.800 0.159 0.000 2.404 125 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 125 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 125 G C 1.768 176.769 174.900 0.169 0.000 1.174 125 G CA 1.417 46.642 45.100 0.209 0.000 0.780 125 G HN 0.449 nan 8.290 nan 0.000 0.537 126 T N -0.242 114.407 114.554 0.159 0.000 2.788 126 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 126 T C 2.382 177.189 174.700 0.177 0.000 1.044 126 T CA 1.150 63.363 62.100 0.189 0.000 1.139 126 T CB -0.265 68.757 68.868 0.256 0.000 0.867 126 T HN 0.237 nan 8.240 nan 0.000 0.454 127 I N 1.078 121.681 120.570 0.056 0.000 2.617 127 I HA -0.059 4.111 4.170 -0.000 0.000 0.256 127 I C 2.756 178.891 176.117 0.030 0.000 1.167 127 I CA 0.694 61.932 61.300 -0.103 0.000 1.469 127 I CB -0.257 37.640 38.000 -0.173 0.000 1.098 127 I HN 0.274 nan 8.210 nan 0.000 0.436 128 S N 0.664 116.420 115.700 0.093 0.000 2.371 128 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 128 S C 2.089 176.787 174.600 0.163 0.000 1.029 128 S CA 1.261 59.533 58.200 0.119 0.000 0.978 128 S CB -0.354 62.957 63.200 0.186 0.000 0.833 128 S HN 0.599 nan 8.310 nan 0.000 0.466 129 G N 0.233 109.145 108.800 0.187 0.000 2.403 129 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 129 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 129 G C 1.134 176.178 174.900 0.241 0.000 1.154 129 G CA 0.721 45.929 45.100 0.180 0.000 0.784 129 G HN 0.630 nan 8.290 nan 0.000 0.538 130 H N 0.552 119.697 119.070 0.124 0.000 2.299 130 H HA 0.034 4.590 4.556 -0.000 0.000 0.302 130 H C 2.826 178.230 175.328 0.127 0.000 1.078 130 H CA 0.889 57.027 56.048 0.151 0.000 1.323 130 H CB 0.086 29.958 29.762 0.183 0.000 1.381 130 H HN 0.322 nan 8.280 nan 0.000 0.498 131 A N 0.857 123.733 122.820 0.094 0.000 2.076 131 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 131 A C 2.297 179.893 177.584 0.019 0.000 1.160 131 A CA 1.528 53.555 52.037 -0.018 0.000 0.653 131 A CB -0.595 18.386 19.000 -0.032 0.000 0.801 131 A HN 0.411 nan 8.150 nan 0.000 0.455 132 R N -1.348 119.188 120.500 0.060 0.000 2.152 132 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 132 R C 1.687 177.876 176.300 -0.185 0.000 1.117 132 R CA 1.724 57.800 56.100 -0.038 0.000 0.981 132 R CB -0.225 30.071 30.300 -0.006 0.000 0.870 132 R HN 0.711 nan 8.270 nan 0.000 0.451 133 H N -3.177 115.953 119.070 0.101 0.000 2.885 133 H HA 0.274 4.830 4.556 -0.000 0.000 0.260 133 H C -0.186 175.192 175.328 0.084 0.000 0.985 133 H CA 0.215 56.322 56.048 0.099 0.000 1.210 133 H CB 0.861 30.701 29.762 0.129 0.000 1.466 133 H HN 0.098 nan 8.280 nan 0.000 0.493 134 C N 2.484 121.872 119.300 0.146 0.000 3.335 134 C HA 0.230 4.690 4.460 -0.000 0.000 0.217 134 C C -1.362 173.605 174.990 -0.038 0.000 1.330 134 C CA -1.131 57.919 59.018 0.053 0.000 1.470 134 C CB 0.918 28.682 27.740 0.039 0.000 1.806 134 C HN 0.214 nan 8.230 nan 0.000 0.468 135 P HA -0.170 nan 4.420 nan 0.000 0.217 135 P C 0.942 178.220 177.300 -0.037 0.000 1.148 135 P CA 1.605 64.686 63.100 -0.031 0.000 0.828 135 P CB 0.234 31.924 31.700 -0.017 0.000 0.783 136 D N -1.080 119.304 120.400 -0.026 0.000 2.319 136 D HA 0.025 4.664 4.640 -0.000 0.000 0.230 136 D C 0.253 176.537 176.300 -0.028 0.000 1.094 136 D CA -0.231 53.757 54.000 -0.020 0.000 0.856 136 D CB -0.685 40.113 40.800 -0.003 0.000 0.915 136 D HN -0.029 nan 8.370 nan 0.000 0.517 137 L N 0.068 121.250 121.223 -0.068 0.000 2.483 137 L HA 0.230 4.570 4.340 -0.000 0.000 0.275 137 L C 0.146 177.001 176.870 -0.025 0.000 1.220 137 L CA -1.139 53.655 54.840 -0.077 0.000 0.833 137 L CB -0.111 41.798 42.059 -0.251 0.000 1.102 137 L HN 0.118 nan 8.230 nan 0.000 0.490 138 C N 0.764 120.082 119.300 0.030 0.000 2.595 138 C HA 0.946 5.406 4.460 -0.000 0.000 0.338 138 C C 0.042 175.097 174.990 0.109 0.000 1.219 138 C CA -0.967 58.085 59.018 0.056 0.000 1.811 138 C CB 1.030 28.814 27.740 0.074 0.000 2.313 138 C HN 0.807 nan 8.230 nan 0.000 0.499 139 V N 1.740 121.717 119.914 0.106 0.000 2.540 139 V HA 0.581 4.701 4.120 -0.000 0.000 0.302 139 V C -0.396 175.788 176.094 0.149 0.000 1.035 139 V CA -0.343 62.061 62.300 0.173 0.000 0.873 139 V CB 1.672 33.599 31.823 0.172 0.000 0.992 139 V HN 0.843 nan 8.190 nan 0.000 0.428 140 V N 4.111 124.133 119.914 0.180 0.000 2.357 140 V HA 0.371 4.491 4.120 -0.000 0.000 0.284 140 V C -0.699 175.487 176.094 0.153 0.000 1.018 140 V CA -0.507 61.870 62.300 0.129 0.000 0.841 140 V CB 1.680 33.565 31.823 0.103 0.000 0.991 140 V HN 0.896 nan 8.190 nan 0.000 0.437 141 W N 6.200 127.448 121.300 -0.087 0.000 2.278 141 W HA 0.565 5.225 4.660 -0.000 0.000 0.317 141 W C -1.115 175.395 176.519 -0.015 0.000 1.030 141 W CA -0.587 56.723 57.345 -0.059 0.000 1.334 141 W CB 1.810 31.110 29.460 -0.266 0.000 1.215 141 W HN 0.338 nan 8.180 nan 0.000 0.405 142 V N 6.888 126.705 119.914 -0.162 0.000 2.333 142 V HA 0.308 4.428 4.120 -0.000 0.000 0.274 142 V C -0.122 175.755 176.094 -0.361 0.000 1.028 142 V CA 0.035 62.112 62.300 -0.372 0.000 0.851 142 V CB 1.083 32.336 31.823 -0.950 0.000 1.000 142 V HN 0.455 nan 8.190 nan 0.000 0.456 143 D N 3.145 123.504 120.400 -0.068 0.000 2.683 143 D HA 0.455 5.095 4.640 -0.000 0.000 0.246 143 D C 0.396 176.714 176.300 0.029 0.000 1.238 143 D CA 0.028 54.064 54.000 0.059 0.000 0.759 143 D CB 2.505 43.563 40.800 0.429 0.000 1.349 143 D HN 0.384 nan 8.370 nan 0.000 0.426 144 A N 1.018 123.818 122.820 -0.032 0.000 2.123 144 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 144 A C 0.308 177.621 177.584 -0.451 0.000 1.152 144 A CA 1.080 52.962 52.037 -0.258 0.000 0.728 144 A CB -0.304 18.479 19.000 -0.362 0.000 0.814 144 A HN 0.542 nan 8.150 nan 0.000 0.464 145 H N -3.421 115.679 119.070 0.050 0.000 2.710 145 H HA 0.666 5.222 4.556 -0.000 0.000 0.361 145 H C 0.847 176.154 175.328 -0.035 0.000 1.175 145 H CA -0.122 55.922 56.048 -0.007 0.000 1.206 145 H CB 1.653 31.422 29.762 0.011 0.000 1.750 145 H HN 0.028 nan 8.280 nan 0.000 0.553 146 A N -0.025 122.728 122.820 -0.111 0.000 2.195 146 A HA 0.051 4.371 4.320 -0.000 0.000 0.210 146 A C 0.077 177.502 177.584 -0.265 0.000 1.165 146 A CA 0.262 52.017 52.037 -0.469 0.000 0.806 146 A CB -0.284 18.276 19.000 -0.733 0.000 0.847 146 A HN 0.833 nan 8.150 nan 0.000 0.482 147 D N -1.171 119.180 120.400 -0.082 0.000 2.692 147 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 147 D C 0.188 176.374 176.300 -0.190 0.000 1.172 147 D CA 0.965 54.918 54.000 -0.079 0.000 0.636 147 D CB -1.161 39.658 40.800 0.033 0.000 1.028 147 D HN 0.612 nan 8.370 nan 0.000 0.419 148 I N -0.692 119.764 120.570 -0.189 0.000 3.833 148 I HA 0.006 4.176 4.170 -0.000 0.000 0.328 148 I C 0.300 176.318 176.117 -0.165 0.000 1.554 148 I CA -0.317 60.862 61.300 -0.202 0.000 1.116 148 I CB 0.165 38.047 38.000 -0.198 0.000 1.182 148 I HN -0.112 nan 8.210 nan 0.000 0.459 149 N N 1.663 120.288 118.700 -0.125 0.000 2.482 149 N HA 0.165 4.905 4.740 -0.000 0.000 0.260 149 N C 0.100 175.510 175.510 -0.166 0.000 1.236 149 N CA 0.447 53.437 53.050 -0.101 0.000 0.938 149 N CB 1.155 39.612 38.487 -0.050 0.000 1.128 149 N HN 0.226 nan 8.380 nan 0.000 0.448 150 T N -2.103 112.355 114.554 -0.160 0.000 2.952 150 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 150 T C -2.048 172.577 174.700 -0.125 0.000 1.024 150 T CA -1.860 60.097 62.100 -0.239 0.000 1.029 150 T CB 1.918 70.659 68.868 -0.211 0.000 1.094 150 T HN 0.103 nan 8.240 nan 0.000 0.515 151 P HA -0.014 nan 4.420 nan 0.000 0.222 151 P C 1.291 178.594 177.300 0.005 0.000 1.142 151 P CA 0.327 63.430 63.100 0.005 0.000 0.788 151 P CB 0.014 31.739 31.700 0.042 0.000 0.767 152 L N -0.707 120.499 121.223 -0.028 0.000 2.162 152 L HA -0.010 4.329 4.340 -0.000 0.000 0.205 152 L C 1.908 178.759 176.870 -0.033 0.000 1.086 152 L CA 2.054 56.879 54.840 -0.026 0.000 0.778 152 L CB -1.028 41.010 42.059 -0.036 0.000 0.928 152 L HN 0.015 nan 8.230 nan 0.000 0.446 153 T N -5.237 109.293 114.554 -0.040 0.000 3.001 153 T HA 0.078 4.428 4.350 -0.000 0.000 0.251 153 T C 1.061 175.746 174.700 -0.024 0.000 1.040 153 T CA 0.428 62.505 62.100 -0.037 0.000 0.985 153 T CB -0.671 68.173 68.868 -0.040 0.000 1.011 153 T HN 0.262 nan 8.240 nan 0.000 0.509 154 T N 1.214 115.759 114.554 -0.015 0.000 2.937 154 T HA 0.167 4.517 4.350 -0.000 0.000 0.316 154 T C 1.055 175.758 174.700 0.005 0.000 1.079 154 T CA 0.257 62.358 62.100 0.002 0.000 1.131 154 T CB 0.505 69.387 68.868 0.023 0.000 1.000 154 T HN 0.264 nan 8.240 nan 0.000 0.549 155 S N 1.672 117.378 115.700 0.011 0.000 2.497 155 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 155 S C 2.253 176.864 174.600 0.017 0.000 1.037 155 S CA 0.420 58.625 58.200 0.009 0.000 0.920 155 S CB 0.146 63.351 63.200 0.007 0.000 0.800 155 S HN 0.892 nan 8.310 nan 0.000 0.505 156 S N 0.573 116.291 115.700 0.030 0.000 2.441 156 S HA 0.401 4.871 4.470 -0.000 0.000 0.224 156 S C 1.732 176.354 174.600 0.036 0.000 1.043 156 S CA 0.812 59.033 58.200 0.035 0.000 0.948 156 S CB -0.217 63.014 63.200 0.052 0.000 0.810 156 S HN 0.735 nan 8.310 nan 0.000 0.504 157 G N 1.681 110.510 108.800 0.048 0.000 2.194 157 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 157 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 157 G C -0.295 174.646 174.900 0.068 0.000 0.987 157 G CA -0.122 45.010 45.100 0.054 0.000 0.635 157 G HN 0.496 nan 8.290 nan 0.000 0.520 158 N N 0.960 119.705 118.700 0.075 0.000 2.431 158 N HA 0.332 5.072 4.740 -0.000 0.000 0.265 158 N C 1.622 177.239 175.510 0.177 0.000 1.184 158 N CA -0.070 53.024 53.050 0.073 0.000 0.943 158 N CB 1.173 39.679 38.487 0.032 0.000 1.080 158 N HN 0.254 nan 8.380 nan 0.000 0.477 159 L N 1.667 122.994 121.223 0.173 0.000 2.353 159 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 159 L C 1.976 179.067 176.870 0.369 0.000 1.133 159 L CA 0.914 55.918 54.840 0.274 0.000 0.798 159 L CB -0.458 41.766 42.059 0.275 0.000 0.922 159 L HN 0.720 nan 8.230 nan 0.000 0.445 160 H N -2.491 116.689 119.070 0.184 0.000 2.559 160 H HA 0.039 4.594 4.556 -0.000 0.000 0.273 160 H C 1.701 177.142 175.328 0.189 0.000 1.000 160 H CA 0.422 56.598 56.048 0.213 0.000 1.195 160 H CB 0.011 29.888 29.762 0.191 0.000 1.368 160 H HN 0.217 nan 8.280 nan 0.000 0.592 161 G N 0.116 109.086 108.800 0.284 0.000 3.393 161 G HA2 0.055 4.015 3.960 -0.000 0.000 0.255 161 G HA3 0.055 4.015 3.960 -0.000 0.000 0.255 161 G C 0.778 175.720 174.900 0.070 0.000 1.097 161 G CA -0.287 44.854 45.100 0.068 0.000 0.780 161 G HN 0.456 nan 8.290 nan 0.000 0.540 162 Q N -0.534 119.358 119.800 0.154 0.000 2.164 162 Q HA 0.101 4.441 4.340 -0.000 0.000 0.226 162 Q C -1.292 174.793 176.000 0.141 0.000 0.813 162 Q CA -0.835 55.020 55.803 0.088 0.000 0.978 162 Q CB 0.904 29.734 28.738 0.153 0.000 1.149 162 Q HN 0.197 nan 8.270 nan 0.000 0.489 163 P HA -0.273 nan 4.420 nan 0.000 0.218 163 P C 1.391 178.758 177.300 0.111 0.000 1.165 163 P CA 1.504 64.779 63.100 0.292 0.000 0.922 163 P CB 0.029 31.894 31.700 0.275 0.000 0.794 164 V N -0.634 119.163 119.914 -0.195 0.000 2.453 164 V HA -0.266 3.854 4.120 -0.000 0.000 0.252 164 V C 2.433 178.381 176.094 -0.244 0.000 1.068 164 V CA 2.298 64.413 62.300 -0.309 0.000 1.070 164 V CB -1.538 29.985 31.823 -0.499 0.000 0.664 164 V HN 0.182 nan 8.190 nan 0.000 0.461 165 S N 0.303 115.807 115.700 -0.327 0.000 2.359 165 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 165 S C 1.509 175.854 174.600 -0.424 0.000 1.038 165 S CA 2.065 59.973 58.200 -0.486 0.000 1.051 165 S CB -0.504 62.196 63.200 -0.832 0.000 0.944 165 S HN 0.651 nan 8.310 nan 0.000 0.433 166 F N 0.903 120.817 119.950 -0.060 0.000 2.722 166 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 166 F C 1.490 177.231 175.800 -0.098 0.000 1.175 166 F CA 0.306 58.274 58.000 -0.053 0.000 1.462 166 F CB -0.390 38.631 39.000 0.034 0.000 1.111 166 F HN 0.131 nan 8.300 nan 0.000 0.592 167 L N -1.046 120.180 121.223 0.005 0.000 2.685 167 L HA 0.225 4.565 4.340 -0.000 0.000 0.235 167 L C 0.536 177.354 176.870 -0.088 0.000 1.070 167 L CA 0.026 54.844 54.840 -0.036 0.000 0.888 167 L CB 0.198 42.241 42.059 -0.027 0.000 1.203 167 L HN -0.054 nan 8.230 nan 0.000 0.499 168 L N 0.741 121.882 121.223 -0.137 0.000 2.331 168 L HA 0.186 4.526 4.340 -0.000 0.000 0.278 168 L C 1.397 178.169 176.870 -0.162 0.000 1.106 168 L CA 0.089 54.830 54.840 -0.165 0.000 0.824 168 L CB 1.399 43.319 42.059 -0.232 0.000 1.142 168 L HN 0.141 nan 8.230 nan 0.000 0.443 169 R N 1.539 121.961 120.500 -0.131 0.000 2.090 169 R HA -0.124 4.216 4.340 -0.000 0.000 0.228 169 R C 1.429 177.653 176.300 -0.126 0.000 1.110 169 R CA 1.289 57.326 56.100 -0.106 0.000 0.973 169 R CB 0.264 30.523 30.300 -0.069 0.000 0.869 169 R HN 0.645 nan 8.270 nan 0.000 0.440 170 E N -0.166 119.927 120.200 -0.177 0.000 2.338 170 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 170 E C 1.132 177.530 176.600 -0.337 0.000 1.007 170 E CA 0.607 56.894 56.400 -0.188 0.000 0.849 170 E CB 0.175 29.779 29.700 -0.161 0.000 0.774 170 E HN 0.207 nan 8.360 nan 0.000 0.506 171 L N 0.421 121.398 121.223 -0.410 0.000 2.416 171 L HA -0.016 4.324 4.340 -0.000 0.000 0.216 171 L C 2.027 178.789 176.870 -0.180 0.000 1.098 171 L CA 0.776 55.396 54.840 -0.366 0.000 0.840 171 L CB -0.466 41.345 42.059 -0.413 0.000 0.981 171 L HN 0.138 nan 8.230 nan 0.000 0.462 172 Q N -0.852 118.865 119.800 -0.138 0.000 2.344 172 Q HA -0.288 4.052 4.340 -0.000 0.000 0.212 172 Q C 1.206 177.176 176.000 -0.049 0.000 0.991 172 Q CA 1.976 57.730 55.803 -0.083 0.000 0.897 172 Q CB -0.560 28.144 28.738 -0.057 0.000 0.915 172 Q HN 0.444 nan 8.270 nan 0.000 0.438 173 D N 0.826 121.205 120.400 -0.034 0.000 2.347 173 D HA -0.007 4.633 4.640 -0.000 0.000 0.215 173 D C 0.415 176.715 176.300 0.001 0.000 0.976 173 D CA 0.687 54.685 54.000 -0.003 0.000 0.884 173 D CB 0.301 41.114 40.800 0.021 0.000 0.915 173 D HN 0.340 nan 8.370 nan 0.000 0.526 174 K N -0.061 120.330 120.400 -0.015 0.000 2.646 174 K HA 0.221 4.541 4.320 -0.000 0.000 0.206 174 K C -0.623 175.943 176.600 -0.058 0.000 1.069 174 K CA -0.090 56.190 56.287 -0.012 0.000 1.067 174 K CB 2.262 34.780 32.500 0.031 0.000 0.807 174 K HN -0.189 nan 8.250 nan 0.000 0.482 175 V N 2.728 122.599 119.914 -0.072 0.000 2.320 175 V HA 0.225 4.345 4.120 -0.000 0.000 0.268 175 V C -2.417 173.654 176.094 -0.039 0.000 1.021 175 V CA -1.997 60.237 62.300 -0.110 0.000 0.813 175 V CB 0.649 32.365 31.823 -0.178 0.000 1.054 175 V HN 0.107 nan 8.190 nan 0.000 0.444 176 P HA 0.017 nan 4.420 nan 0.000 0.266 176 P C -0.220 177.084 177.300 0.007 0.000 1.186 176 P CA 0.212 63.329 63.100 0.027 0.000 0.767 176 P CB 0.357 32.105 31.700 0.080 0.000 0.820 177 Q N 1.975 121.767 119.800 -0.012 0.000 2.274 177 Q HA 0.451 4.791 4.340 -0.000 0.000 0.256 177 Q C -1.005 174.847 176.000 -0.247 0.000 0.927 177 Q CA -0.820 54.946 55.803 -0.063 0.000 0.939 177 Q CB 0.535 29.259 28.738 -0.022 0.000 1.201 177 Q HN 0.158 nan 8.270 nan 0.000 0.426 178 L N 3.618 124.608 121.223 -0.388 0.000 2.375 178 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 178 L C -2.203 174.461 176.870 -0.344 0.000 1.058 178 L CA -2.459 51.985 54.840 -0.660 0.000 0.803 178 L CB 0.544 42.050 42.059 -0.923 0.000 1.212 178 L HN 0.598 nan 8.230 nan 0.000 0.451 179 P HA 0.247 nan 4.420 nan 0.000 0.267 179 P C 0.620 177.989 177.300 0.115 0.000 1.205 179 P CA 0.696 63.750 63.100 -0.076 0.000 0.765 179 P CB 0.604 32.268 31.700 -0.059 0.000 0.828 180 G N 1.960 110.857 108.800 0.163 0.000 2.199 180 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 180 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 180 G C 0.466 175.551 174.900 0.308 0.000 0.982 180 G CA -0.349 44.891 45.100 0.233 0.000 0.632 180 G HN 0.434 nan 8.290 nan 0.000 0.529 181 F N 2.141 122.056 119.950 -0.059 0.000 2.641 181 F HA 0.315 4.842 4.527 -0.000 0.000 0.302 181 F C 2.212 177.841 175.800 -0.286 0.000 1.098 181 F CA 0.645 58.491 58.000 -0.256 0.000 1.318 181 F CB 0.354 39.143 39.000 -0.351 0.000 1.035 181 F HN 0.164 nan 8.300 nan 0.000 0.551 182 S N 0.848 116.590 115.700 0.069 0.000 2.359 182 S HA -0.256 4.214 4.470 -0.000 0.000 0.222 182 S C 2.055 176.648 174.600 -0.011 0.000 1.038 182 S CA 1.884 60.114 58.200 0.050 0.000 1.051 182 S CB -0.877 62.394 63.200 0.117 0.000 0.944 182 S HN 0.729 nan 8.310 nan 0.000 0.433 183 W N 2.452 123.729 121.300 -0.037 0.000 2.350 183 W HA 0.077 4.737 4.660 -0.000 0.000 0.289 183 W C 0.426 176.914 176.519 -0.052 0.000 1.215 183 W CA 0.076 57.391 57.345 -0.050 0.000 1.236 183 W CB -1.200 28.214 29.460 -0.077 0.000 1.130 183 W HN 0.147 nan 8.180 nan 0.000 0.541 184 I N 3.434 123.284 120.570 -1.199 0.000 2.683 184 I HA -0.042 4.128 4.170 -0.000 0.000 0.286 184 I C 0.371 176.259 176.117 -0.381 0.000 1.175 184 I CA 0.721 61.408 61.300 -1.022 0.000 1.429 184 I CB 0.312 37.692 38.000 -1.033 0.000 1.371 184 I HN -0.097 nan 8.210 nan 0.000 0.569 185 K N 6.106 126.363 120.400 -0.238 0.000 2.604 185 K HA 0.520 4.839 4.320 -0.000 0.000 0.247 185 K C -2.724 173.825 176.600 -0.086 0.000 0.956 185 K CA -1.900 54.320 56.287 -0.113 0.000 0.896 185 K CB 0.863 33.329 32.500 -0.058 0.000 1.131 185 K HN 0.143 nan 8.250 nan 0.000 0.440 186 P HA -0.175 nan 4.420 nan 0.000 0.255 186 P C 0.114 177.380 177.300 -0.056 0.000 1.151 186 P CA -0.061 63.002 63.100 -0.061 0.000 0.767 186 P CB 0.178 31.842 31.700 -0.059 0.000 0.736 187 C N 4.333 123.599 119.300 -0.056 0.000 2.877 187 C HA 0.273 4.733 4.460 -0.000 0.000 0.273 187 C C 1.345 176.304 174.990 -0.051 0.000 1.717 187 C CA -0.170 58.818 59.018 -0.049 0.000 1.786 187 C CB -1.079 26.634 27.740 -0.046 0.000 1.687 187 C HN 0.522 nan 8.230 nan 0.000 0.748 188 I N 3.753 124.288 120.570 -0.057 0.000 2.754 188 I HA 0.384 4.554 4.170 -0.000 0.000 0.285 188 I C 0.307 176.387 176.117 -0.062 0.000 1.166 188 I CA 0.525 61.791 61.300 -0.056 0.000 1.417 188 I CB 0.237 38.203 38.000 -0.056 0.000 1.382 188 I HN 0.630 nan 8.210 nan 0.000 0.588 189 S N 3.447 119.118 115.700 -0.049 0.000 2.617 189 S HA 0.192 4.662 4.470 -0.000 0.000 0.269 189 S C 1.233 175.801 174.600 -0.054 0.000 1.292 189 S CA -0.092 58.080 58.200 -0.048 0.000 1.010 189 S CB 1.224 64.407 63.200 -0.027 0.000 0.944 189 S HN 0.848 nan 8.310 nan 0.000 0.536 190 S N 1.239 116.905 115.700 -0.057 0.000 2.469 190 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 190 S C 1.621 176.208 174.600 -0.020 0.000 0.998 190 S CA 0.543 58.713 58.200 -0.050 0.000 0.957 190 S CB -0.859 62.325 63.200 -0.027 0.000 0.764 190 S HN 1.113 nan 8.310 nan 0.000 0.514 191 A N 0.894 123.707 122.820 -0.012 0.000 2.178 191 A HA 0.352 4.672 4.320 -0.000 0.000 0.211 191 A C 1.862 179.447 177.584 0.000 0.000 1.157 191 A CA 0.533 52.569 52.037 -0.002 0.000 0.780 191 A CB -0.275 18.726 19.000 0.002 0.000 0.828 191 A HN 0.475 nan 8.150 nan 0.000 0.476 192 S N -0.375 115.319 115.700 -0.010 0.000 2.622 192 S HA 0.401 4.871 4.470 -0.000 0.000 0.236 192 S C -0.015 174.582 174.600 -0.005 0.000 0.956 192 S CA -0.137 58.062 58.200 -0.001 0.000 0.971 192 S CB -0.472 62.724 63.200 -0.007 0.000 0.782 192 S HN 0.545 nan 8.310 nan 0.000 0.468 193 I N 0.765 121.317 120.570 -0.030 0.000 2.569 193 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 193 I C -1.752 174.315 176.117 -0.083 0.000 1.088 193 I CA -0.765 60.490 61.300 -0.075 0.000 1.047 193 I CB 1.734 39.626 38.000 -0.180 0.000 1.237 193 I HN -0.200 nan 8.210 nan 0.000 0.421 194 V N 7.166 127.044 119.914 -0.061 0.000 2.656 194 V HA 0.464 4.584 4.120 -0.000 0.000 0.307 194 V C -1.148 174.964 176.094 0.029 0.000 1.051 194 V CA -0.558 61.761 62.300 0.033 0.000 0.893 194 V CB 1.925 33.828 31.823 0.133 0.000 0.999 194 V HN 0.554 nan 8.190 nan 0.000 0.426 195 Y N 3.899 124.320 120.300 0.202 0.000 2.387 195 Y HA 0.737 5.287 4.550 -0.000 0.000 0.330 195 Y C 0.166 176.220 175.900 0.258 0.000 1.133 195 Y CA -0.733 57.501 58.100 0.223 0.000 1.152 195 Y CB 1.706 40.257 38.460 0.150 0.000 1.215 195 Y HN 0.401 nan 8.280 nan 0.000 0.466 196 I N 1.286 122.067 120.570 0.352 0.000 2.548 196 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 196 I C 0.314 176.492 176.117 0.101 0.000 1.103 196 I CA -0.430 61.000 61.300 0.216 0.000 1.049 196 I CB 2.088 40.131 38.000 0.071 0.000 1.232 196 I HN 0.824 nan 8.210 nan 0.000 0.429 197 G N 5.129 113.987 108.800 0.097 0.000 2.179 197 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.220 197 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.220 197 G C 0.164 175.061 174.900 -0.004 0.000 0.990 197 G CA -0.673 44.433 45.100 0.011 0.000 0.646 197 G HN 0.462 nan 8.290 nan 0.000 0.517 198 L N 0.534 121.767 121.223 0.018 0.000 2.559 198 L HA 0.263 4.603 4.340 -0.000 0.000 0.282 198 L C 1.726 178.547 176.870 -0.082 0.000 1.232 198 L CA 1.416 56.206 54.840 -0.083 0.000 0.885 198 L CB 0.384 42.334 42.059 -0.182 0.000 1.131 198 L HN 0.596 nan 8.230 nan 0.000 0.498 199 R N 0.835 121.252 120.500 -0.138 0.000 2.471 199 R HA 0.169 4.509 4.340 -0.000 0.000 0.326 199 R C -0.687 175.541 176.300 -0.120 0.000 0.875 199 R CA -0.336 55.702 56.100 -0.103 0.000 1.102 199 R CB 0.340 30.593 30.300 -0.077 0.000 1.749 199 R HN 0.613 nan 8.270 nan 0.000 0.487 200 D N 1.239 121.537 120.400 -0.170 0.000 2.527 200 D HA 0.219 4.859 4.640 -0.000 0.000 0.242 200 D C -1.428 174.839 176.300 -0.055 0.000 1.285 200 D CA -0.311 53.627 54.000 -0.104 0.000 0.886 200 D CB 1.711 42.447 40.800 -0.107 0.000 1.402 200 D HN 0.056 nan 8.370 nan 0.000 0.528 201 V N 2.278 122.150 119.914 -0.070 0.000 2.435 201 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 201 V C 0.318 176.393 176.094 -0.031 0.000 1.030 201 V CA -0.937 61.320 62.300 -0.072 0.000 0.881 201 V CB 1.681 33.426 31.823 -0.130 0.000 0.983 201 V HN 0.402 nan 8.190 nan 0.000 0.445 202 D N 5.292 125.682 120.400 -0.016 0.000 2.339 202 D HA 0.207 4.847 4.640 -0.000 0.000 0.245 202 D C -1.560 174.746 176.300 0.011 0.000 1.115 202 D CA -1.504 52.494 54.000 -0.004 0.000 0.917 202 D CB 1.489 42.288 40.800 -0.002 0.000 1.192 202 D HN 0.232 nan 8.370 nan 0.000 0.428 203 P HA -0.110 nan 4.420 nan 0.000 0.216 203 P C -1.470 175.885 177.300 0.092 0.000 1.153 203 P CA 1.610 64.731 63.100 0.036 0.000 0.858 203 P CB -0.496 31.204 31.700 0.001 0.000 0.789 204 P HA -0.142 nan 4.420 nan 0.000 0.216 204 P C 1.425 178.789 177.300 0.108 0.000 1.153 204 P CA 1.399 64.537 63.100 0.062 0.000 0.848 204 P CB -0.355 31.344 31.700 -0.000 0.000 0.787 205 E N -1.599 118.626 120.200 0.040 0.000 2.077 205 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 205 E C 2.105 178.694 176.600 -0.018 0.000 0.989 205 E CA 0.819 57.207 56.400 -0.020 0.000 0.800 205 E CB -0.566 29.081 29.700 -0.088 0.000 0.746 205 E HN 0.430 nan 8.360 nan 0.000 0.452 206 H N -0.210 118.827 119.070 -0.055 0.000 2.387 206 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 206 H C 1.960 177.293 175.328 0.008 0.000 1.090 206 H CA 1.290 57.299 56.048 -0.065 0.000 1.332 206 H CB -0.093 29.640 29.762 -0.048 0.000 1.386 206 H HN 0.170 nan 8.280 nan 0.000 0.516 207 F N 1.071 121.041 119.950 0.035 0.000 2.134 207 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 207 F C 2.438 178.220 175.800 -0.030 0.000 1.097 207 F CA 1.200 59.203 58.000 0.006 0.000 1.264 207 F CB -0.436 38.572 39.000 0.015 0.000 1.001 207 F HN 0.048 nan 8.300 nan 0.000 0.479 208 I N -0.097 120.551 120.570 0.129 0.000 2.252 208 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 208 I C 2.286 178.436 176.117 0.055 0.000 1.102 208 I CA 1.092 62.478 61.300 0.143 0.000 1.385 208 I CB -0.498 37.592 38.000 0.149 0.000 1.064 208 I HN 0.191 nan 8.210 nan 0.000 0.414 209 L N 0.245 121.419 121.223 -0.082 0.000 2.056 209 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 209 L C 2.647 179.452 176.870 -0.107 0.000 1.078 209 L CA 1.178 55.966 54.840 -0.086 0.000 0.749 209 L CB -0.606 41.326 42.059 -0.212 0.000 0.901 209 L HN 0.176 nan 8.230 nan 0.000 0.433 210 K N -0.064 120.185 120.400 -0.251 0.000 2.031 210 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 210 K C 1.767 178.180 176.600 -0.312 0.000 1.049 210 K CA 1.085 57.213 56.287 -0.265 0.000 0.939 210 K CB -0.703 31.612 32.500 -0.308 0.000 0.717 210 K HN 0.359 nan 8.250 nan 0.000 0.438 211 N N 0.025 118.431 118.700 -0.491 0.000 2.149 211 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 211 N C 0.913 176.060 175.510 -0.606 0.000 1.019 211 N CA 1.167 53.822 53.050 -0.659 0.000 0.857 211 N CB 0.068 37.964 38.487 -0.986 0.000 0.997 211 N HN 0.217 nan 8.380 nan 0.000 0.426 212 Y N 0.199 120.392 120.300 -0.178 0.000 2.485 212 Y HA 0.160 4.710 4.550 -0.000 0.000 0.260 212 Y C -0.104 175.739 175.900 -0.095 0.000 1.173 212 Y CA -0.313 57.718 58.100 -0.114 0.000 1.252 212 Y CB 0.368 38.773 38.460 -0.091 0.000 1.123 212 Y HN -0.026 nan 8.280 nan 0.000 0.524 213 D N 0.666 121.052 120.400 -0.024 0.000 2.772 213 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 213 D C -0.585 175.716 176.300 0.002 0.000 1.143 213 D CA 0.513 54.491 54.000 -0.036 0.000 0.700 213 D CB -1.069 39.703 40.800 -0.046 0.000 1.076 213 D HN 0.310 nan 8.370 nan 0.000 0.430 214 I N 0.904 121.502 120.570 0.048 0.000 2.496 214 I HA 0.013 4.183 4.170 -0.000 0.000 0.285 214 I C 1.038 177.210 176.117 0.092 0.000 1.080 214 I CA -0.292 61.057 61.300 0.081 0.000 1.404 214 I CB 0.639 38.717 38.000 0.130 0.000 1.403 214 I HN -0.037 nan 8.210 nan 0.000 0.539 215 Q N 6.572 126.391 119.800 0.032 0.000 2.288 215 Q HA 0.326 4.665 4.340 -0.000 0.000 0.254 215 Q C -0.959 175.053 176.000 0.020 0.000 0.932 215 Q CA -0.049 55.695 55.803 -0.098 0.000 0.902 215 Q CB 1.490 30.158 28.738 -0.116 0.000 1.203 215 Q HN 0.581 nan 8.270 nan 0.000 0.415 216 Y N -0.966 119.161 120.300 -0.288 0.000 2.609 216 Y HA 0.690 5.240 4.550 -0.000 0.000 0.336 216 Y C -1.653 173.929 175.900 -0.531 0.000 1.129 216 Y CA -1.752 56.237 58.100 -0.183 0.000 1.040 216 Y CB 1.081 39.527 38.460 -0.024 0.000 1.310 216 Y HN 0.315 nan 8.280 nan 0.000 0.460 217 F N 2.156 122.251 119.950 0.242 0.000 2.610 217 F HA 0.535 5.062 4.527 -0.000 0.000 0.355 217 F C 0.219 176.129 175.800 0.184 0.000 1.140 217 F CA -0.752 57.321 58.000 0.122 0.000 1.037 217 F CB 1.746 40.767 39.000 0.036 0.000 1.287 217 F HN 0.719 nan 8.300 nan 0.000 0.457 218 S N 2.454 118.361 115.700 0.344 0.000 2.617 218 S HA 0.198 4.668 4.470 -0.000 0.000 0.259 218 S C 1.439 176.126 174.600 0.145 0.000 1.301 218 S CA -0.807 57.520 58.200 0.211 0.000 0.984 218 S CB 0.791 64.105 63.200 0.190 0.000 0.954 218 S HN 0.528 nan 8.310 nan 0.000 0.572 219 M N 0.573 120.220 119.600 0.079 0.000 2.202 219 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 219 M C 2.257 178.595 176.300 0.063 0.000 1.063 219 M CA 1.743 57.077 55.300 0.056 0.000 1.097 219 M CB -1.687 30.929 32.600 0.028 0.000 1.382 219 M HN 0.946 nan 8.290 nan 0.000 0.413 220 R N 0.544 121.085 120.500 0.069 0.000 2.096 220 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 220 R C 1.539 177.884 176.300 0.075 0.000 1.127 220 R CA 1.749 57.887 56.100 0.063 0.000 0.968 220 R CB -0.156 30.181 30.300 0.061 0.000 0.861 220 R HN 0.298 nan 8.270 nan 0.000 0.440 221 D N 0.567 121.034 120.400 0.111 0.000 2.144 221 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 221 D C 1.974 178.345 176.300 0.119 0.000 0.978 221 D CA 1.339 55.421 54.000 0.136 0.000 0.833 221 D CB -0.043 40.892 40.800 0.225 0.000 0.961 221 D HN 0.384 nan 8.370 nan 0.000 0.470 222 I N 1.310 121.940 120.570 0.100 0.000 2.394 222 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 222 I C 1.678 177.809 176.117 0.024 0.000 1.136 222 I CA 0.867 62.194 61.300 0.044 0.000 1.425 222 I CB -0.098 37.922 38.000 0.034 0.000 1.079 222 I HN -0.176 nan 8.210 nan 0.000 0.425 223 D N 0.685 121.106 120.400 0.034 0.000 2.264 223 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 223 D C 2.280 178.591 176.300 0.018 0.000 0.966 223 D CA 0.951 54.965 54.000 0.023 0.000 0.864 223 D CB -0.041 40.775 40.800 0.026 0.000 0.933 223 D HN 0.360 nan 8.370 nan 0.000 0.499 224 R N -0.465 120.051 120.500 0.026 0.000 2.146 224 R HA 0.222 4.562 4.340 -0.000 0.000 0.206 224 R C 2.206 178.515 176.300 0.015 0.000 1.049 224 R CA 0.194 56.307 56.100 0.022 0.000 1.029 224 R CB 0.248 30.566 30.300 0.030 0.000 0.949 224 R HN 0.170 nan 8.270 nan 0.000 0.471 225 L N -0.631 120.603 121.223 0.017 0.000 2.357 225 L HA 0.290 4.630 4.340 -0.000 0.000 0.211 225 L C 0.712 177.561 176.870 -0.034 0.000 1.075 225 L CA 0.306 55.146 54.840 -0.000 0.000 0.830 225 L CB 0.005 42.072 42.059 0.014 0.000 0.996 225 L HN 0.268 nan 8.230 nan 0.000 0.467 226 G N 0.539 109.313 108.800 -0.042 0.000 2.785 226 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 226 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 226 G C 0.085 174.915 174.900 -0.117 0.000 1.155 226 G CA -0.273 44.781 45.100 -0.076 0.000 0.760 226 G HN -0.005 nan 8.290 nan 0.000 0.624 227 I N 0.702 121.188 120.570 -0.141 0.000 2.315 227 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 227 I C 2.596 178.612 176.117 -0.168 0.000 1.125 227 I CA 2.843 64.052 61.300 -0.151 0.000 1.392 227 I CB -0.120 37.797 38.000 -0.140 0.000 1.065 227 I HN 0.764 nan 8.210 nan 0.000 0.424 228 Q N 0.370 120.012 119.800 -0.264 0.000 2.016 228 Q HA -0.286 4.054 4.340 -0.000 0.000 0.200 228 Q C 2.292 178.265 176.000 -0.045 0.000 0.978 228 Q CA 2.033 57.752 55.803 -0.141 0.000 0.833 228 Q CB -0.189 28.434 28.738 -0.192 0.000 0.895 228 Q HN 0.398 nan 8.270 nan 0.000 0.427 229 K N -0.011 120.336 120.400 -0.088 0.000 2.147 229 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 229 K C 1.907 178.398 176.600 -0.182 0.000 1.049 229 K CA 1.125 57.362 56.287 -0.084 0.000 0.936 229 K CB -0.384 32.079 32.500 -0.061 0.000 0.722 229 K HN 0.087 nan 8.250 nan 0.000 0.446 230 V N 0.699 120.442 119.914 -0.284 0.000 2.343 230 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 230 V C 2.243 177.952 176.094 -0.642 0.000 1.051 230 V CA 1.663 63.580 62.300 -0.640 0.000 1.036 230 V CB -0.427 31.062 31.823 -0.556 0.000 0.654 230 V HN 0.359 nan 8.190 nan 0.000 0.451 231 M N -0.778 118.616 119.600 -0.343 0.000 2.254 231 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 231 M C 2.135 178.269 176.300 -0.277 0.000 1.066 231 M CA 1.234 56.308 55.300 -0.376 0.000 1.123 231 M CB -1.112 31.420 32.600 -0.113 0.000 1.388 231 M HN 0.440 nan 8.290 nan 0.000 0.425 232 E N 0.493 120.641 120.200 -0.087 0.000 2.038 232 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 232 E C 2.184 178.786 176.600 0.003 0.000 1.000 232 E CA 1.182 57.601 56.400 0.033 0.000 0.803 232 E CB -0.329 29.388 29.700 0.028 0.000 0.750 232 E HN 0.552 nan 8.360 nan 0.000 0.448 233 R N 0.414 120.868 120.500 -0.077 0.000 2.073 233 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 233 R C 2.820 179.137 176.300 0.028 0.000 1.134 233 R CA 1.915 58.020 56.100 0.008 0.000 0.952 233 R CB -0.890 29.464 30.300 0.089 0.000 0.850 233 R HN 0.308 nan 8.270 nan 0.000 0.433 234 T N -0.525 113.939 114.554 -0.150 0.000 2.759 234 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 234 T C 1.646 176.317 174.700 -0.048 0.000 1.042 234 T CA 1.209 63.265 62.100 -0.074 0.000 1.140 234 T CB -0.255 68.459 68.868 -0.256 0.000 0.864 234 T HN 0.060 nan 8.240 nan 0.000 0.455 235 F N 1.903 121.868 119.950 0.025 0.000 2.325 235 F HA 0.179 4.706 4.527 -0.000 0.000 0.299 235 F C 2.405 178.219 175.800 0.025 0.000 1.090 235 F CA -0.110 57.901 58.000 0.018 0.000 1.392 235 F CB -0.769 38.230 39.000 -0.002 0.000 1.053 235 F HN 0.197 nan 8.300 nan 0.000 0.521 236 D N 0.088 120.603 120.400 0.192 0.000 2.097 236 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 236 D C 2.448 178.812 176.300 0.107 0.000 0.989 236 D CA 0.947 55.023 54.000 0.125 0.000 0.827 236 D CB -0.082 40.774 40.800 0.095 0.000 0.966 236 D HN 0.054 nan 8.370 nan 0.000 0.456 237 L N 0.702 121.991 121.223 0.110 0.000 1.994 237 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 237 L C 2.612 179.534 176.870 0.087 0.000 1.071 237 L CA 1.198 56.091 54.840 0.088 0.000 0.745 237 L CB -1.370 40.745 42.059 0.093 0.000 0.892 237 L HN 0.119 nan 8.230 nan 0.000 0.431 238 L N -0.450 120.845 121.223 0.120 0.000 2.034 238 L HA -0.070 4.270 4.340 -0.000 0.000 0.203 238 L C 1.852 178.782 176.870 0.101 0.000 1.074 238 L CA 1.109 56.020 54.840 0.117 0.000 0.748 238 L CB -0.240 41.916 42.059 0.162 0.000 0.905 238 L HN 0.250 nan 8.230 nan 0.000 0.439 239 I N -3.668 116.975 120.570 0.121 0.000 3.856 239 I HA 0.342 4.511 4.170 -0.000 0.000 0.330 239 I C 1.688 177.834 176.117 0.049 0.000 1.546 239 I CA -0.004 61.334 61.300 0.064 0.000 1.132 239 I CB -0.134 37.880 38.000 0.023 0.000 1.157 239 I HN -0.002 nan 8.210 nan 0.000 0.440 240 G N 2.661 111.500 108.800 0.065 0.000 2.418 240 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 240 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 240 G C 1.425 176.343 174.900 0.029 0.000 1.158 240 G CA 0.779 45.909 45.100 0.050 0.000 0.771 240 G HN 0.402 nan 8.290 nan 0.000 0.545 241 K N -0.311 120.104 120.400 0.025 0.000 2.361 241 K HA 0.244 4.564 4.320 -0.000 0.000 0.194 241 K C 0.817 177.423 176.600 0.010 0.000 1.032 241 K CA 0.078 56.374 56.287 0.015 0.000 1.048 241 K CB 0.396 32.905 32.500 0.014 0.000 0.842 241 K HN 0.546 nan 8.250 nan 0.000 0.526 242 R N -0.924 119.582 120.500 0.010 0.000 2.687 242 R HA 0.235 4.575 4.340 -0.000 0.000 0.265 242 R C -1.456 174.843 176.300 -0.002 0.000 1.048 242 R CA -0.936 55.165 56.100 0.003 0.000 0.884 242 R CB 0.493 30.796 30.300 0.005 0.000 1.258 242 R HN -0.261 nan 8.270 nan 0.000 0.469 243 Q N 2.068 121.861 119.800 -0.011 0.000 2.352 243 Q HA 0.322 4.662 4.340 -0.000 0.000 0.260 243 Q C -0.339 175.657 176.000 -0.006 0.000 0.976 243 Q CA 0.174 55.965 55.803 -0.020 0.000 0.881 243 Q CB 1.317 30.038 28.738 -0.029 0.000 1.235 243 Q HN 0.732 nan 8.270 nan 0.000 0.419 244 R N 0.044 120.541 120.500 -0.004 0.000 2.687 244 R HA 0.516 4.856 4.340 -0.000 0.000 0.265 244 R C -3.009 173.306 176.300 0.025 0.000 1.048 244 R CA -1.884 54.224 56.100 0.012 0.000 0.884 244 R CB 0.059 30.368 30.300 0.016 0.000 1.258 244 R HN 0.213 nan 8.270 nan 0.000 0.469 245 P HA 0.031 nan 4.420 nan 0.000 0.264 245 P C -0.695 176.665 177.300 0.099 0.000 1.183 245 P CA 0.314 63.466 63.100 0.086 0.000 0.763 245 P CB 0.408 32.163 31.700 0.093 0.000 0.807 246 I N 2.790 123.443 120.570 0.138 0.000 2.441 246 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 246 I C 0.205 176.469 176.117 0.245 0.000 0.994 246 I CA -0.635 60.760 61.300 0.159 0.000 1.144 246 I CB 1.398 39.463 38.000 0.109 0.000 1.314 246 I HN 0.406 nan 8.210 nan 0.000 0.445 247 H N 6.077 125.253 119.070 0.176 0.000 2.587 247 H HA 0.481 5.037 4.556 -0.000 0.000 0.325 247 H C -1.408 174.008 175.328 0.147 0.000 1.012 247 H CA -0.676 55.503 56.048 0.219 0.000 1.213 247 H CB 1.385 31.301 29.762 0.256 0.000 1.431 247 H HN 0.405 nan 8.280 nan 0.000 0.492 248 L N 4.696 125.838 121.223 -0.135 0.000 2.262 248 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 248 L C -0.606 176.219 176.870 -0.075 0.000 1.035 248 L CA 0.031 54.855 54.840 -0.026 0.000 0.820 248 L CB 1.145 43.203 42.059 -0.001 0.000 1.204 248 L HN 0.557 nan 8.230 nan 0.000 0.424 249 S N 5.302 120.989 115.700 -0.021 0.000 2.423 249 S HA 0.460 4.930 4.470 -0.000 0.000 0.317 249 S C -0.912 173.535 174.600 -0.255 0.000 1.065 249 S CA -0.385 57.722 58.200 -0.154 0.000 1.111 249 S CB -0.130 62.804 63.200 -0.444 0.000 0.968 249 S HN 0.429 nan 8.310 nan 0.000 0.474 250 F N 4.625 124.422 119.950 -0.255 0.000 2.388 250 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 250 F C -0.010 175.629 175.800 -0.267 0.000 1.122 250 F CA -1.164 56.705 58.000 -0.219 0.000 1.056 250 F CB 0.960 39.883 39.000 -0.129 0.000 1.155 250 F HN 0.420 nan 8.300 nan 0.000 0.461 251 D N 5.521 125.784 120.400 -0.228 0.000 2.274 251 D HA 0.078 4.718 4.640 -0.000 0.000 0.239 251 D C 1.184 177.550 176.300 0.111 0.000 1.104 251 D CA -0.129 53.793 54.000 -0.130 0.000 0.840 251 D CB 1.164 41.930 40.800 -0.057 0.000 1.100 251 D HN 0.632 nan 8.370 nan 0.000 0.477 252 I N 3.497 124.209 120.570 0.236 0.000 2.399 252 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 252 I C 1.316 177.624 176.117 0.318 0.000 1.146 252 I CA 1.392 62.915 61.300 0.372 0.000 1.412 252 I CB -0.093 38.071 38.000 0.273 0.000 1.076 252 I HN 0.431 nan 8.210 nan 0.000 0.432 253 D N 0.006 120.527 120.400 0.201 0.000 2.378 253 D HA -0.023 4.617 4.640 -0.000 0.000 0.227 253 D C 1.888 178.256 176.300 0.113 0.000 1.012 253 D CA 0.853 54.966 54.000 0.188 0.000 0.905 253 D CB -0.487 40.441 40.800 0.214 0.000 0.895 253 D HN 0.336 nan 8.370 nan 0.000 0.532 254 A N -0.322 122.507 122.820 0.015 0.000 2.014 254 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 254 A C 0.548 178.058 177.584 -0.123 0.000 1.163 254 A CA 0.203 52.142 52.037 -0.162 0.000 0.652 254 A CB -0.559 18.148 19.000 -0.488 0.000 0.808 254 A HN 0.175 nan 8.150 nan 0.000 0.449 255 F N 0.669 120.697 119.950 0.130 0.000 2.382 255 F HA 0.238 4.764 4.527 -0.000 0.000 0.331 255 F C 0.880 176.740 175.800 0.100 0.000 1.121 255 F CA -1.315 56.766 58.000 0.136 0.000 1.183 255 F CB 0.394 39.496 39.000 0.170 0.000 1.207 255 F HN 0.121 nan 8.300 nan 0.000 0.555 256 D N 2.799 123.394 120.400 0.325 0.000 2.423 256 D HA -0.000 4.640 4.640 -0.000 0.000 0.238 256 D C -1.784 174.623 176.300 0.177 0.000 1.142 256 D CA -1.038 53.077 54.000 0.193 0.000 0.884 256 D CB 1.524 42.419 40.800 0.157 0.000 1.199 256 D HN 0.188 nan 8.370 nan 0.000 0.438 257 P HA -0.123 nan 4.420 nan 0.000 0.221 257 P C 1.225 178.580 177.300 0.091 0.000 1.145 257 P CA 1.453 64.620 63.100 0.112 0.000 0.795 257 P CB 0.057 31.811 31.700 0.091 0.000 0.775 258 T N -3.861 110.743 114.554 0.083 0.000 2.951 258 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 258 T C 1.550 176.281 174.700 0.051 0.000 1.073 258 T CA 0.813 62.948 62.100 0.059 0.000 1.134 258 T CB -0.717 68.181 68.868 0.051 0.000 0.884 258 T HN -0.110 nan 8.240 nan 0.000 0.479 259 L N 0.926 122.193 121.223 0.073 0.000 2.249 259 L HA 0.525 4.865 4.340 -0.000 0.000 0.207 259 L C 1.613 178.496 176.870 0.021 0.000 1.090 259 L CA 0.338 55.197 54.840 0.031 0.000 0.802 259 L CB -0.846 41.231 42.059 0.031 0.000 0.947 259 L HN 0.494 nan 8.230 nan 0.000 0.453 260 A N -0.946 121.928 122.820 0.090 0.000 3.030 260 A HA 0.564 4.884 4.320 -0.000 0.000 0.335 260 A C -1.838 175.811 177.584 0.108 0.000 1.089 260 A CA -0.737 51.363 52.037 0.106 0.000 0.807 260 A CB 0.311 19.430 19.000 0.200 0.000 1.099 260 A HN 0.039 nan 8.150 nan 0.000 0.474 261 P HA -0.077 nan 4.420 nan 0.000 0.216 261 P C 0.968 178.312 177.300 0.074 0.000 1.153 261 P CA 1.506 64.648 63.100 0.070 0.000 0.844 261 P CB 0.255 31.985 31.700 0.049 0.000 0.787 262 A N -0.229 122.633 122.820 0.070 0.000 3.030 262 A HA 0.326 4.646 4.320 -0.000 0.000 0.273 262 A C 0.274 177.912 177.584 0.089 0.000 1.841 262 A CA 0.801 52.881 52.037 0.072 0.000 1.479 262 A CB -1.429 17.608 19.000 0.062 0.000 1.048 262 A HN 0.112 nan 8.150 nan 0.000 0.612 263 T N -0.615 113.997 114.554 0.096 0.000 2.885 263 T HA 0.487 4.837 4.350 -0.000 0.000 0.322 263 T C 1.328 176.092 174.700 0.108 0.000 1.387 263 T CA 0.199 62.365 62.100 0.110 0.000 1.041 263 T CB 1.245 70.194 68.868 0.134 0.000 1.287 263 T HN 0.564 nan 8.240 nan 0.000 0.491 264 G N 1.252 110.122 108.800 0.116 0.000 2.418 264 G HA2 0.024 3.984 3.960 -0.000 0.000 0.217 264 G HA3 0.024 3.984 3.960 -0.000 0.000 0.217 264 G C 0.701 175.670 174.900 0.114 0.000 1.158 264 G CA 1.405 46.574 45.100 0.114 0.000 0.771 264 G HN 1.020 nan 8.290 nan 0.000 0.545 265 T N -0.420 114.210 114.554 0.127 0.000 3.327 265 T HA 0.582 4.932 4.350 -0.000 0.000 0.373 265 T C -3.051 171.768 174.700 0.199 0.000 1.589 265 T CA -1.815 60.365 62.100 0.134 0.000 1.497 265 T CB 2.241 71.136 68.868 0.044 0.000 1.032 265 T HN -0.073 nan 8.240 nan 0.000 0.640 266 P HA 0.451 nan 4.420 nan 0.000 0.271 266 P C -0.806 176.569 177.300 0.124 0.000 1.218 266 P CA -0.514 62.668 63.100 0.137 0.000 0.780 266 P CB 0.936 32.699 31.700 0.106 0.000 0.901 267 V N 2.943 122.913 119.914 0.094 0.000 2.559 267 V HA 0.131 4.251 4.120 -0.000 0.000 0.289 267 V C 0.321 176.440 176.094 0.041 0.000 1.036 267 V CA -0.929 61.402 62.300 0.052 0.000 0.887 267 V CB 1.574 33.392 31.823 -0.008 0.000 1.022 267 V HN 0.528 nan 8.190 nan 0.000 0.442 268 V N 1.939 121.880 119.914 0.044 0.000 3.209 268 V HA 0.610 4.730 4.120 -0.000 0.000 0.305 268 V C 1.298 177.412 176.094 0.033 0.000 1.127 268 V CA 1.016 63.342 62.300 0.044 0.000 1.235 268 V CB 0.385 32.231 31.823 0.039 0.000 0.987 268 V HN 2.117 nan 8.190 nan 0.000 0.499 269 G N 1.473 110.298 108.800 0.042 0.000 2.149 269 G HA2 0.007 3.967 3.960 -0.000 0.000 0.235 269 G HA3 0.007 3.967 3.960 -0.000 0.000 0.235 269 G C 0.461 175.384 174.900 0.038 0.000 1.018 269 G CA 0.171 45.293 45.100 0.036 0.000 0.728 269 G HN 1.852 nan 8.290 nan 0.000 0.508 270 G N -1.124 107.711 108.800 0.059 0.000 2.525 270 G HA2 0.648 4.608 3.960 -0.000 0.000 0.287 270 G HA3 0.648 4.608 3.960 -0.000 0.000 0.287 270 G C 0.628 175.580 174.900 0.087 0.000 1.350 270 G CA -0.940 44.197 45.100 0.062 0.000 1.039 270 G HN 0.657 nan 8.290 nan 0.000 0.513 271 L N -0.392 120.875 121.223 0.074 0.000 2.483 271 L HA 0.151 4.490 4.340 -0.000 0.000 0.275 271 L C 1.300 178.323 176.870 0.255 0.000 1.220 271 L CA 0.058 54.956 54.840 0.096 0.000 0.833 271 L CB 0.589 42.618 42.059 -0.050 0.000 1.102 271 L HN 0.396 nan 8.230 nan 0.000 0.490 272 T N -0.041 114.654 114.554 0.234 0.000 2.874 272 T HA 0.076 4.426 4.350 -0.000 0.000 0.281 272 T C 0.657 175.590 174.700 0.389 0.000 0.994 272 T CA -0.151 62.108 62.100 0.265 0.000 1.015 272 T CB 0.658 69.629 68.868 0.172 0.000 1.028 272 T HN 0.479 nan 8.240 nan 0.000 0.523 273 Y N 2.484 122.905 120.300 0.201 0.000 2.181 273 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 273 Y C 2.504 178.523 175.900 0.200 0.000 1.146 273 Y CA 1.605 59.787 58.100 0.137 0.000 1.164 273 Y CB 0.073 38.529 38.460 -0.006 0.000 0.982 273 Y HN 0.525 nan 8.280 nan 0.000 0.515 274 R N 0.173 120.829 120.500 0.260 0.000 2.066 274 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 274 R C 2.132 178.523 176.300 0.152 0.000 1.131 274 R CA 1.825 58.031 56.100 0.176 0.000 0.955 274 R CB -0.365 30.040 30.300 0.175 0.000 0.851 274 R HN 0.504 nan 8.270 nan 0.000 0.432 275 E N -0.210 120.088 120.200 0.163 0.000 2.077 275 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 275 E C 2.101 178.815 176.600 0.190 0.000 0.989 275 E CA 1.129 57.621 56.400 0.154 0.000 0.800 275 E CB -0.235 29.525 29.700 0.100 0.000 0.746 275 E HN 0.465 nan 8.360 nan 0.000 0.452 276 G N 0.937 109.888 108.800 0.252 0.000 2.446 276 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 276 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 276 G C 1.525 176.536 174.900 0.186 0.000 1.168 276 G CA 0.909 46.187 45.100 0.297 0.000 0.771 276 G HN 0.084 nan 8.290 nan 0.000 0.551 277 M N -1.005 118.614 119.600 0.032 0.000 2.229 277 M HA 0.113 4.593 4.480 -0.000 0.000 0.264 277 M C 2.127 178.449 176.300 0.037 0.000 1.063 277 M CA 0.830 56.094 55.300 -0.059 0.000 1.114 277 M CB -0.433 32.053 32.600 -0.189 0.000 1.387 277 M HN 0.375 nan 8.290 nan 0.000 0.420 278 Y N 0.029 120.334 120.300 0.008 0.000 2.163 278 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 278 Y C 1.865 177.788 175.900 0.038 0.000 1.136 278 Y CA 1.815 59.929 58.100 0.024 0.000 1.147 278 Y CB -0.217 38.256 38.460 0.023 0.000 0.987 278 Y HN 0.157 nan 8.280 nan 0.000 0.509 279 I N -0.106 120.550 120.570 0.143 0.000 2.127 279 I HA -0.393 3.777 4.170 -0.000 0.000 0.241 279 I C 2.675 178.812 176.117 0.033 0.000 1.075 279 I CA 1.418 62.767 61.300 0.081 0.000 1.334 279 I CB -0.846 37.227 38.000 0.120 0.000 1.040 279 I HN 0.316 nan 8.210 nan 0.000 0.405 280 A N 0.456 123.299 122.820 0.039 0.000 1.883 280 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 280 A C 2.209 179.765 177.584 -0.047 0.000 1.186 280 A CA 1.938 53.968 52.037 -0.012 0.000 0.624 280 A CB -0.709 18.252 19.000 -0.064 0.000 0.822 280 A HN 0.474 nan 8.150 nan 0.000 0.444 281 E N -0.890 119.254 120.200 -0.093 0.000 2.085 281 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 281 E C 2.081 178.624 176.600 -0.095 0.000 0.994 281 E CA 1.377 57.713 56.400 -0.107 0.000 0.801 281 E CB -0.139 29.463 29.700 -0.164 0.000 0.743 281 E HN 0.617 nan 8.360 nan 0.000 0.453 282 E N 0.811 120.900 120.200 -0.185 0.000 2.110 282 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 282 E C 1.827 178.478 176.600 0.085 0.000 0.988 282 E CA 0.749 57.105 56.400 -0.074 0.000 0.804 282 E CB -0.059 29.605 29.700 -0.060 0.000 0.745 282 E HN 0.251 nan 8.360 nan 0.000 0.458 283 I N -0.394 120.259 120.570 0.138 0.000 2.252 283 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 283 I C 2.246 178.325 176.117 -0.062 0.000 1.102 283 I CA 1.421 62.797 61.300 0.127 0.000 1.385 283 I CB -0.278 37.796 38.000 0.123 0.000 1.064 283 I HN 0.261 nan 8.210 nan 0.000 0.414 284 H N 1.485 120.471 119.070 -0.140 0.000 2.387 284 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 284 H C 1.952 177.192 175.328 -0.147 0.000 1.090 284 H CA 1.792 57.740 56.048 -0.166 0.000 1.332 284 H CB -0.036 29.640 29.762 -0.143 0.000 1.386 284 H HN 0.199 nan 8.280 nan 0.000 0.516 285 N N -0.288 118.317 118.700 -0.159 0.000 2.443 285 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 285 N C 1.794 177.133 175.510 -0.286 0.000 1.037 285 N CA 1.485 54.411 53.050 -0.207 0.000 0.896 285 N CB -0.359 38.065 38.487 -0.104 0.000 0.959 285 N HN 0.697 nan 8.380 nan 0.000 0.442 286 T N -2.859 111.485 114.554 -0.351 0.000 2.951 286 T HA 0.062 4.412 4.350 -0.000 0.000 0.268 286 T C 1.539 176.056 174.700 -0.306 0.000 1.073 286 T CA 1.098 62.960 62.100 -0.397 0.000 1.134 286 T CB -0.261 68.275 68.868 -0.552 0.000 0.884 286 T HN 0.256 nan 8.240 nan 0.000 0.479 287 G N 1.221 109.821 108.800 -0.333 0.000 2.168 287 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 287 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 287 G C 0.492 175.251 174.900 -0.234 0.000 0.997 287 G CA 0.552 45.467 45.100 -0.308 0.000 0.708 287 G HN 0.616 nan 8.290 nan 0.000 0.520 288 L N -0.710 120.393 121.223 -0.200 0.000 2.808 288 L HA 0.429 4.769 4.340 -0.000 0.000 0.246 288 L C 1.009 177.844 176.870 -0.060 0.000 1.153 288 L CA -0.696 54.073 54.840 -0.119 0.000 0.956 288 L CB 0.407 42.404 42.059 -0.103 0.000 1.270 288 L HN 0.223 nan 8.230 nan 0.000 0.528 289 L N -0.069 121.098 121.223 -0.093 0.000 2.477 289 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 289 L C 0.988 177.887 176.870 0.049 0.000 1.157 289 L CA 1.004 55.815 54.840 -0.049 0.000 0.889 289 L CB 1.001 42.950 42.059 -0.182 0.000 1.158 289 L HN -0.006 nan 8.230 nan 0.000 0.473 290 S N 3.175 118.950 115.700 0.126 0.000 2.524 290 S HA 0.615 5.085 4.470 -0.000 0.000 0.222 290 S C 0.106 174.697 174.600 -0.015 0.000 1.040 290 S CA 0.298 58.594 58.200 0.160 0.000 0.915 290 S CB 0.479 63.901 63.200 0.369 0.000 0.831 290 S HN 0.833 nan 8.310 nan 0.000 0.492 291 A N 0.975 123.773 122.820 -0.037 0.000 2.589 291 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 291 A C -1.818 175.587 177.584 -0.299 0.000 1.062 291 A CA -0.528 51.397 52.037 -0.188 0.000 0.686 291 A CB 1.162 19.974 19.000 -0.312 0.000 1.282 291 A HN 0.284 nan 8.150 nan 0.000 0.404 292 L N 1.419 122.528 121.223 -0.190 0.000 2.431 292 L HA 0.702 5.042 4.340 -0.000 0.000 0.266 292 L C -1.832 174.987 176.870 -0.085 0.000 0.978 292 L CA -0.562 54.181 54.840 -0.163 0.000 0.822 292 L CB 2.162 44.212 42.059 -0.015 0.000 1.310 292 L HN 0.714 nan 8.230 nan 0.000 0.409 293 D N 5.537 125.898 120.400 -0.064 0.000 2.375 293 D HA 0.383 5.023 4.640 -0.000 0.000 0.247 293 D C -1.180 175.126 176.300 0.010 0.000 1.061 293 D CA -0.211 53.795 54.000 0.010 0.000 0.834 293 D CB 3.099 43.937 40.800 0.063 0.000 1.247 293 D HN 0.222 nan 8.370 nan 0.000 0.489 294 L N 3.470 124.702 121.223 0.016 0.000 2.345 294 L HA 0.396 4.736 4.340 -0.000 0.000 0.274 294 L C -0.625 176.247 176.870 0.004 0.000 0.999 294 L CA -0.706 54.148 54.840 0.024 0.000 0.849 294 L CB 0.851 42.922 42.059 0.019 0.000 1.220 294 L HN 0.271 nan 8.230 nan 0.000 0.422 295 V N 2.061 121.940 119.914 -0.058 0.000 3.155 295 V HA 0.733 4.853 4.120 -0.000 0.000 0.313 295 V C 0.224 176.310 176.094 -0.014 0.000 1.162 295 V CA -0.601 61.659 62.300 -0.067 0.000 1.048 295 V CB 2.031 33.729 31.823 -0.208 0.000 1.092 295 V HN 0.709 nan 8.190 nan 0.000 0.447 296 E N -1.253 118.971 120.200 0.039 0.000 3.628 296 E HA -0.151 4.199 4.350 -0.000 0.000 0.309 296 E C 0.004 176.663 176.600 0.098 0.000 0.839 296 E CA 0.976 57.429 56.400 0.088 0.000 1.123 296 E CB -1.762 27.993 29.700 0.092 0.000 1.568 296 E HN 0.754 nan 8.360 nan 0.000 0.440 297 V N 2.347 122.315 119.914 0.090 0.000 2.415 297 V HA 0.128 4.248 4.120 -0.000 0.000 0.267 297 V C 0.700 176.848 176.094 0.090 0.000 1.042 297 V CA -0.094 62.262 62.300 0.093 0.000 1.000 297 V CB 0.892 32.765 31.823 0.084 0.000 1.015 297 V HN 0.130 nan 8.190 nan 0.000 0.478 298 N N 7.599 126.354 118.700 0.091 0.000 2.564 298 N HA 0.356 5.096 4.740 -0.000 0.000 0.248 298 N C -1.962 173.599 175.510 0.086 0.000 0.986 298 N CA -2.095 51.009 53.050 0.090 0.000 0.921 298 N CB 2.393 40.929 38.487 0.082 0.000 1.136 298 N HN 0.166 nan 8.380 nan 0.000 0.509 299 P HA -0.136 nan 4.420 nan 0.000 0.215 299 P C 0.919 178.252 177.300 0.055 0.000 1.153 299 P CA 1.425 64.564 63.100 0.066 0.000 0.853 299 P CB 0.382 32.119 31.700 0.061 0.000 0.788 300 Q N -0.760 119.083 119.800 0.072 0.000 2.226 300 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 300 Q C 1.797 177.826 176.000 0.048 0.000 0.975 300 Q CA 0.935 56.772 55.803 0.056 0.000 0.866 300 Q CB -0.620 28.165 28.738 0.080 0.000 0.915 300 Q HN 0.359 nan 8.270 nan 0.000 0.440 301 L N 0.524 121.779 121.223 0.055 0.000 2.599 301 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 301 L C 0.762 177.660 176.870 0.045 0.000 1.141 301 L CA -0.610 54.260 54.840 0.050 0.000 0.877 301 L CB -0.167 41.928 42.059 0.059 0.000 1.009 301 L HN 0.023 nan 8.230 nan 0.000 0.447 302 A N -0.519 122.326 122.820 0.041 0.000 2.354 302 A HA 0.274 4.594 4.320 -0.000 0.000 0.269 302 A C 1.264 178.864 177.584 0.026 0.000 1.109 302 A CA -0.201 51.856 52.037 0.034 0.000 0.800 302 A CB 0.547 19.565 19.000 0.030 0.000 1.045 302 A HN 0.129 nan 8.150 nan 0.000 0.489 303 T N 1.106 115.674 114.554 0.025 0.000 2.867 303 T HA 0.021 4.371 4.350 -0.000 0.000 0.268 303 T C 0.975 175.683 174.700 0.014 0.000 1.057 303 T CA 1.709 63.821 62.100 0.019 0.000 1.136 303 T CB -0.283 68.597 68.868 0.019 0.000 0.874 303 T HN 1.050 nan 8.240 nan 0.000 0.466 304 S N -0.301 115.406 115.700 0.012 0.000 2.685 304 S HA 0.480 4.950 4.470 -0.000 0.000 0.282 304 S C 0.269 174.872 174.600 0.005 0.000 1.159 304 S CA -0.923 57.282 58.200 0.007 0.000 0.833 304 S CB 1.734 64.937 63.200 0.005 0.000 1.151 304 S HN -0.019 nan 8.310 nan 0.000 0.485 305 E N 1.278 121.478 120.200 0.001 0.000 2.077 305 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 305 E C 1.783 178.383 176.600 -0.001 0.000 0.989 305 E CA 1.862 58.261 56.400 -0.002 0.000 0.800 305 E CB -0.488 29.209 29.700 -0.005 0.000 0.746 305 E HN 0.880 nan 8.360 nan 0.000 0.452 306 E N 1.587 121.786 120.200 -0.002 0.000 2.077 306 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 306 E C 1.783 178.382 176.600 -0.002 0.000 0.989 306 E CA 1.439 57.837 56.400 -0.005 0.000 0.800 306 E CB -0.366 29.330 29.700 -0.007 0.000 0.746 306 E HN 0.287 nan 8.360 nan 0.000 0.452 307 E N 0.693 120.895 120.200 0.004 0.000 2.085 307 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 307 E C 2.191 178.799 176.600 0.014 0.000 0.994 307 E CA 1.183 57.589 56.400 0.010 0.000 0.801 307 E CB -0.263 29.447 29.700 0.017 0.000 0.743 307 E HN 0.464 nan 8.360 nan 0.000 0.453 308 A N 1.674 124.503 122.820 0.015 0.000 1.877 308 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 308 A C 2.076 179.668 177.584 0.014 0.000 1.186 308 A CA 1.814 53.862 52.037 0.020 0.000 0.620 308 A CB -0.404 18.605 19.000 0.016 0.000 0.822 308 A HN 0.067 nan 8.150 nan 0.000 0.443 309 K N -1.004 119.399 120.400 0.005 0.000 2.097 309 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 309 K C 2.026 178.624 176.600 -0.004 0.000 1.049 309 K CA 1.713 58.000 56.287 -0.000 0.000 0.933 309 K CB -0.273 32.224 32.500 -0.006 0.000 0.717 309 K HN 0.488 nan 8.250 nan 0.000 0.442 310 T N 0.239 114.788 114.554 -0.008 0.000 2.684 310 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 310 T C 1.720 176.411 174.700 -0.016 0.000 1.036 310 T CA 1.978 64.067 62.100 -0.019 0.000 1.148 310 T CB -0.466 68.389 68.868 -0.020 0.000 0.863 310 T HN 0.357 nan 8.240 nan 0.000 0.436 311 T N 2.160 116.716 114.554 0.003 0.000 2.708 311 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 311 T C 2.432 177.142 174.700 0.016 0.000 1.037 311 T CA 1.202 63.312 62.100 0.017 0.000 1.146 311 T CB -0.674 68.223 68.868 0.047 0.000 0.865 311 T HN 0.434 nan 8.240 nan 0.000 0.435 312 A N 2.594 125.425 122.820 0.018 0.000 1.908 312 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 312 A C 2.286 179.873 177.584 0.005 0.000 1.181 312 A CA 1.659 53.707 52.037 0.018 0.000 0.627 312 A CB -0.688 18.323 19.000 0.018 0.000 0.818 312 A HN 0.404 nan 8.150 nan 0.000 0.445 313 N N -0.333 118.365 118.700 -0.003 0.000 2.188 313 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 313 N C 1.589 177.095 175.510 -0.007 0.000 1.018 313 N CA 1.411 54.458 53.050 -0.005 0.000 0.858 313 N CB -0.539 37.941 38.487 -0.011 0.000 0.989 313 N HN 0.405 nan 8.380 nan 0.000 0.426 314 L N 1.357 122.563 121.223 -0.029 0.000 2.046 314 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 314 L C 2.110 178.929 176.870 -0.085 0.000 1.077 314 L CA 1.430 56.219 54.840 -0.085 0.000 0.747 314 L CB -1.001 40.940 42.059 -0.196 0.000 0.896 314 L HN 0.114 nan 8.230 nan 0.000 0.432 315 A N -1.125 121.676 122.820 -0.032 0.000 1.858 315 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 315 A C 2.277 179.835 177.584 -0.043 0.000 1.190 315 A CA 2.124 54.148 52.037 -0.023 0.000 0.617 315 A CB -1.176 17.833 19.000 0.015 0.000 0.827 315 A HN 0.286 nan 8.150 nan 0.000 0.443 316 V N 0.748 120.650 119.914 -0.019 0.000 2.332 316 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 316 V C 2.202 178.286 176.094 -0.016 0.000 1.055 316 V CA 2.421 64.716 62.300 -0.009 0.000 1.038 316 V CB -0.936 30.887 31.823 0.001 0.000 0.651 316 V HN 0.510 nan 8.190 nan 0.000 0.450 317 D N -0.070 120.317 120.400 -0.022 0.000 2.097 317 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 317 D C 2.181 178.433 176.300 -0.080 0.000 0.989 317 D CA 1.305 55.291 54.000 -0.024 0.000 0.827 317 D CB -0.491 40.319 40.800 0.017 0.000 0.966 317 D HN 0.296 nan 8.370 nan 0.000 0.456 318 V N 1.115 120.945 119.914 -0.140 0.000 2.287 318 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 318 V C 2.475 178.465 176.094 -0.172 0.000 1.053 318 V CA 1.311 63.467 62.300 -0.240 0.000 1.027 318 V CB -0.404 31.114 31.823 -0.509 0.000 0.646 318 V HN 0.206 nan 8.190 nan 0.000 0.447 319 I N 0.266 120.781 120.570 -0.091 0.000 2.202 319 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 319 I C 2.701 178.907 176.117 0.149 0.000 1.091 319 I CA 1.495 62.823 61.300 0.046 0.000 1.368 319 I CB -0.732 37.319 38.000 0.085 0.000 1.058 319 I HN 0.281 nan 8.210 nan 0.000 0.410 320 A N -0.101 122.766 122.820 0.078 0.000 1.883 320 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 320 A C 2.503 180.106 177.584 0.032 0.000 1.186 320 A CA 2.357 54.443 52.037 0.081 0.000 0.624 320 A CB -0.909 18.108 19.000 0.028 0.000 0.822 320 A HN 0.380 nan 8.150 nan 0.000 0.444 321 S N -0.602 115.078 115.700 -0.033 0.000 2.423 321 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 321 S C 2.029 176.550 174.600 -0.132 0.000 1.014 321 S CA 1.498 59.644 58.200 -0.089 0.000 0.965 321 S CB -0.345 62.801 63.200 -0.090 0.000 0.785 321 S HN 0.562 nan 8.310 nan 0.000 0.495 322 S N 0.024 115.644 115.700 -0.133 0.000 2.489 322 S HA 0.181 4.651 4.470 -0.000 0.000 0.228 322 S C 0.581 174.944 174.600 -0.396 0.000 0.995 322 S CA 0.449 58.495 58.200 -0.256 0.000 0.934 322 S CB -0.178 62.811 63.200 -0.350 0.000 0.771 322 S HN 0.595 nan 8.310 nan 0.000 0.522 323 F N 0.418 120.340 119.950 -0.045 0.000 2.654 323 F HA 0.421 4.948 4.527 -0.000 0.000 0.303 323 F C 1.604 177.225 175.800 -0.299 0.000 1.099 323 F CA 0.057 58.060 58.000 0.005 0.000 1.270 323 F CB 0.799 39.818 39.000 0.031 0.000 1.024 323 F HN 0.250 nan 8.300 nan 0.000 0.548 324 G N -0.365 108.006 108.800 -0.715 0.000 2.624 324 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.190 324 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.190 324 G C 0.269 174.958 174.900 -0.353 0.000 1.008 324 G CA -0.519 44.060 45.100 -0.868 0.000 0.731 324 G HN 0.232 nan 8.290 nan 0.000 0.478 325 Q N 1.368 121.056 119.800 -0.186 0.000 2.315 325 Q HA 0.481 4.821 4.340 -0.000 0.000 0.289 325 Q C -0.391 175.555 176.000 -0.090 0.000 1.044 325 Q CA 1.077 56.826 55.803 -0.090 0.000 0.920 325 Q CB 0.341 29.054 28.738 -0.042 0.000 1.214 325 Q HN 0.228 nan 8.270 nan 0.000 0.392 326 T N 3.605 118.133 114.554 -0.044 0.000 2.907 326 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 326 T C 0.288 174.995 174.700 0.012 0.000 1.043 326 T CA -0.710 61.379 62.100 -0.020 0.000 1.003 326 T CB 1.214 70.074 68.868 -0.012 0.000 1.084 326 T HN 0.614 nan 8.240 nan 0.000 0.483 327 R N 0.712 121.230 120.500 0.030 0.000 2.310 327 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 327 R C 1.699 178.025 176.300 0.044 0.000 0.933 327 R CA 0.440 56.571 56.100 0.052 0.000 1.054 327 R CB 0.305 30.652 30.300 0.078 0.000 0.985 327 R HN 0.688 nan 8.270 nan 0.000 0.489 328 E N 0.005 120.225 120.200 0.033 0.000 2.490 328 E HA 0.098 4.448 4.350 -0.000 0.000 0.209 328 E C 0.388 177.002 176.600 0.023 0.000 0.971 328 E CA 0.456 56.874 56.400 0.030 0.000 0.988 328 E CB 0.640 30.360 29.700 0.032 0.000 1.029 328 E HN 0.160 nan 8.360 nan 0.000 0.496 329 G N 0.000 108.811 108.800 0.018 0.000 5.446 329 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 329 G CA 0.000 45.108 45.100 0.014 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925