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_B 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 56.088 56.048 0.067 0.000 1.023 24 H CB 0.000 29.827 29.762 0.108 0.000 1.292 25 S N 1.470 117.031 115.700 -0.231 0.000 2.554 25 S HA 0.627 5.097 4.470 0.000 0.000 0.278 25 S C -0.386 174.270 174.600 0.093 0.000 1.242 25 S CA -0.684 57.488 58.200 -0.046 0.000 1.051 25 S CB 1.977 65.052 63.200 -0.209 0.000 0.986 25 S HN 0.341 nan 8.310 nan 0.000 0.502 26 V N 1.460 121.449 119.914 0.125 0.000 2.680 26 V HA 0.832 4.952 4.120 0.000 0.000 0.309 26 V C 0.093 176.227 176.094 0.066 0.000 1.052 26 V CA -0.740 61.562 62.300 0.002 0.000 0.908 26 V CB 1.659 33.240 31.823 -0.403 0.000 1.001 26 V HN 1.216 nan 8.190 nan 0.000 0.431 27 A N 3.719 126.545 122.820 0.011 0.000 2.337 27 A HA 0.914 5.234 4.320 0.000 0.000 0.329 27 A C -1.026 176.514 177.584 -0.073 0.000 1.146 27 A CA -0.593 51.393 52.037 -0.084 0.000 0.800 27 A CB 1.756 20.643 19.000 -0.188 0.000 1.220 27 A HN 0.688 nan 8.150 nan 0.000 0.472 28 V N 3.096 123.002 119.914 -0.014 0.000 2.487 28 V HA 0.476 4.596 4.120 0.000 0.000 0.298 28 V C -0.626 175.472 176.094 0.007 0.000 1.028 28 V CA -0.136 62.151 62.300 -0.021 0.000 0.860 28 V CB 1.324 33.134 31.823 -0.022 0.000 0.991 28 V HN 0.733 nan 8.190 nan 0.000 0.427 29 I N 3.552 124.096 120.570 -0.042 0.000 2.466 29 I HA 0.614 4.784 4.170 0.000 0.000 0.289 29 I C 0.583 176.705 176.117 0.010 0.000 1.026 29 I CA -0.537 60.740 61.300 -0.039 0.000 1.078 29 I CB 2.161 40.075 38.000 -0.143 0.000 1.249 29 I HN 0.704 nan 8.210 nan 0.000 0.429 30 G N 4.261 113.076 108.800 0.026 0.000 2.319 30 G HA2 0.615 4.575 3.960 0.000 0.000 0.308 30 G HA3 0.615 4.575 3.960 0.000 0.000 0.308 30 G C -0.411 174.545 174.900 0.092 0.000 1.117 30 G CA -0.394 44.739 45.100 0.055 0.000 0.903 30 G HN 0.744 nan 8.290 nan 0.000 0.436 31 A N 4.762 127.688 122.820 0.177 0.000 2.786 31 A HA 0.661 4.981 4.320 0.000 0.000 0.346 31 A C -2.337 175.482 177.584 0.391 0.000 1.265 31 A CA -1.477 50.785 52.037 0.375 0.000 0.858 31 A CB 1.126 20.358 19.000 0.387 0.000 1.118 31 A HN 0.379 nan 8.150 nan 0.000 0.482 32 P HA 0.112 nan 4.420 nan 0.000 0.232 32 P C -0.708 176.791 177.300 0.332 0.000 1.738 32 P CA 0.292 63.545 63.100 0.255 0.000 0.948 32 P CB -0.678 31.119 31.700 0.162 0.000 1.943 33 F N 1.418 121.430 119.950 0.103 0.000 2.425 33 F HA 0.436 4.963 4.527 0.000 0.000 0.331 33 F C 1.171 176.945 175.800 -0.044 0.000 1.085 33 F CA -0.424 57.543 58.000 -0.054 0.000 1.028 33 F CB 1.626 40.430 39.000 -0.327 0.000 1.177 33 F HN -0.012 nan 8.300 nan 0.000 0.487 34 S N 1.912 117.124 115.700 -0.814 0.000 2.817 34 S HA 0.097 4.567 4.470 0.000 0.000 0.262 34 S C 0.499 174.674 174.600 -0.709 0.000 1.051 34 S CA -0.291 57.574 58.200 -0.559 0.000 1.185 34 S CB -0.253 62.761 63.200 -0.310 0.000 1.152 34 S HN 0.744 nan 8.310 nan 0.000 0.653 35 Q N 1.135 120.150 119.800 -1.308 0.000 2.344 35 Q HA 0.233 4.574 4.340 0.000 0.000 0.212 35 Q C 1.341 177.149 176.000 -0.319 0.000 0.943 35 Q CA 0.418 55.797 55.803 -0.707 0.000 0.955 35 Q CB -0.156 28.278 28.738 -0.506 0.000 1.000 35 Q HN 0.743 nan 8.270 nan 0.000 0.488 36 G N 0.212 108.854 108.800 -0.262 0.000 3.088 36 G HA2 0.064 4.024 3.960 0.000 0.000 0.217 36 G HA3 0.064 4.024 3.960 0.000 0.000 0.217 36 G C 0.162 174.912 174.900 -0.250 0.000 1.159 36 G CA 0.025 45.120 45.100 -0.008 0.000 0.760 36 G HN 0.324 nan 8.290 nan 0.000 0.550 37 Q N -2.365 117.222 119.800 -0.356 0.000 2.737 37 Q HA 0.558 4.898 4.340 0.000 0.000 0.307 37 Q C -0.084 175.765 176.000 -0.251 0.000 0.905 37 Q CA -0.884 54.642 55.803 -0.462 0.000 0.753 37 Q CB 0.896 29.105 28.738 -0.882 0.000 1.463 37 Q HN -0.092 nan 8.270 nan 0.000 0.455 38 K N -0.439 119.855 120.400 -0.177 0.000 2.352 38 K HA 0.278 4.598 4.320 0.000 0.000 0.194 38 K C -0.130 176.424 176.600 -0.077 0.000 1.038 38 K CA -0.177 56.048 56.287 -0.104 0.000 1.023 38 K CB 0.487 32.950 32.500 -0.061 0.000 0.840 38 K HN 0.237 nan 8.250 nan 0.000 0.519 39 R N 2.076 122.536 120.500 -0.068 0.000 2.442 39 R HA 0.119 4.459 4.340 0.000 0.000 0.291 39 R C 0.052 176.328 176.300 -0.041 0.000 1.069 39 R CA 0.027 56.109 56.100 -0.030 0.000 1.022 39 R CB 0.282 30.583 30.300 0.002 0.000 0.976 39 R HN -0.125 nan 8.270 nan 0.000 0.443 40 K N 0.793 121.181 120.400 -0.020 0.000 2.205 40 K HA 0.350 4.670 4.320 0.000 0.000 0.279 40 K C 0.985 177.597 176.600 0.019 0.000 1.027 40 K CA 0.265 56.540 56.287 -0.020 0.000 0.932 40 K CB 1.530 34.029 32.500 -0.003 0.000 1.032 40 K HN 0.846 nan 8.250 nan 0.000 0.466 41 G N 0.659 109.462 108.800 0.005 0.000 2.545 41 G HA2 -0.255 3.705 3.960 0.000 0.000 0.195 41 G HA3 -0.255 3.705 3.960 0.000 0.000 0.195 41 G C 0.710 175.636 174.900 0.044 0.000 1.009 41 G CA 0.017 45.175 45.100 0.096 0.000 0.703 41 G HN 0.324 nan 8.290 nan 0.000 0.479 42 V N 2.300 122.212 119.914 -0.003 0.000 2.867 42 V HA -0.028 4.092 4.120 0.000 0.000 0.260 42 V C 2.521 178.605 176.094 -0.016 0.000 1.099 42 V CA 2.285 64.593 62.300 0.014 0.000 1.122 42 V CB -0.473 31.359 31.823 0.014 0.000 0.708 42 V HN 0.712 nan 8.190 nan 0.000 0.490 43 E N 0.258 120.382 120.200 -0.126 0.000 2.418 43 E HA -0.218 4.132 4.350 0.000 0.000 0.197 43 E C 1.492 177.988 176.600 -0.174 0.000 1.026 43 E CA 1.167 57.474 56.400 -0.154 0.000 0.862 43 E CB -0.488 29.065 29.700 -0.245 0.000 0.799 43 E HN 0.729 nan 8.360 nan 0.000 0.518 44 H N 0.333 119.432 119.070 0.049 0.000 2.553 44 H HA 0.214 4.770 4.556 0.000 0.000 0.265 44 H C 1.981 177.337 175.328 0.046 0.000 0.964 44 H CA 0.602 56.676 56.048 0.044 0.000 1.156 44 H CB 0.238 30.019 29.762 0.032 0.000 1.411 44 H HN 0.348 nan 8.280 nan 0.000 0.558 45 G N 2.646 111.526 108.800 0.135 0.000 2.529 45 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 45 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 45 G C -0.622 174.334 174.900 0.093 0.000 1.177 45 G CA 0.485 45.649 45.100 0.105 0.000 0.773 45 G HN 0.345 nan 8.290 nan 0.000 0.573 46 P HA -0.128 nan 4.420 nan 0.000 0.216 46 P C 2.272 179.613 177.300 0.069 0.000 1.157 46 P CA 2.297 65.444 63.100 0.078 0.000 0.880 46 P CB -0.213 31.537 31.700 0.084 0.000 0.791 47 A N -0.350 122.522 122.820 0.086 0.000 1.902 47 A HA -0.141 4.179 4.320 0.000 0.000 0.217 47 A C 2.316 179.932 177.584 0.053 0.000 1.181 47 A CA 2.213 54.292 52.037 0.071 0.000 0.623 47 A CB -1.643 17.415 19.000 0.095 0.000 0.818 47 A HN 0.195 nan 8.150 nan 0.000 0.443 48 A N 0.143 123.001 122.820 0.064 0.000 1.865 48 A HA -0.126 4.194 4.320 0.000 0.000 0.217 48 A C 2.137 179.742 177.584 0.034 0.000 1.191 48 A CA 1.636 53.700 52.037 0.045 0.000 0.623 48 A CB -0.693 18.341 19.000 0.056 0.000 0.826 48 A HN 0.504 nan 8.150 nan 0.000 0.444 49 I N -1.237 119.357 120.570 0.039 0.000 2.226 49 I HA -0.280 3.891 4.170 0.000 0.000 0.245 49 I C 2.814 178.943 176.117 0.019 0.000 1.100 49 I CA 1.615 62.932 61.300 0.028 0.000 1.374 49 I CB -0.383 37.636 38.000 0.032 0.000 1.057 49 I HN 0.284 nan 8.210 nan 0.000 0.413 50 R N 0.805 121.318 120.500 0.022 0.000 2.081 50 R HA -0.180 4.160 4.340 0.000 0.000 0.235 50 R C 2.066 178.371 176.300 0.007 0.000 1.131 50 R CA 1.508 57.616 56.100 0.012 0.000 0.960 50 R CB -0.175 30.134 30.300 0.015 0.000 0.856 50 R HN 0.386 nan 8.270 nan 0.000 0.436 51 E N -0.466 119.741 120.200 0.011 0.000 2.418 51 E HA -0.080 4.270 4.350 0.000 0.000 0.197 51 E C 1.125 177.726 176.600 0.002 0.000 1.026 51 E CA 0.679 57.082 56.400 0.005 0.000 0.862 51 E CB 0.210 29.913 29.700 0.005 0.000 0.799 51 E HN 0.347 nan 8.360 nan 0.000 0.518 52 A N 0.093 122.916 122.820 0.005 0.000 2.278 52 A HA 0.324 4.644 4.320 0.000 0.000 0.212 52 A C 1.539 179.123 177.584 -0.001 0.000 1.213 52 A CA 0.591 52.630 52.037 0.002 0.000 0.840 52 A CB -0.176 18.827 19.000 0.005 0.000 0.866 52 A HN 0.278 nan 8.150 nan 0.000 0.489 53 G N -1.080 107.719 108.800 -0.002 0.000 2.132 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.234 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.234 53 G C 0.764 175.660 174.900 -0.006 0.000 0.989 53 G CA 0.548 45.645 45.100 -0.005 0.000 0.676 53 G HN 0.951 nan 8.290 nan 0.000 0.522 54 L N 0.073 121.293 121.223 -0.004 0.000 1.978 54 L HA -0.109 4.231 4.340 0.000 0.000 0.218 54 L C 2.828 179.687 176.870 -0.018 0.000 1.075 54 L CA 3.260 58.096 54.840 -0.006 0.000 0.767 54 L CB -0.467 41.591 42.059 -0.003 0.000 0.890 54 L HN 0.322 nan 8.230 nan 0.000 0.434 55 M N 0.282 119.869 119.600 -0.022 0.000 2.082 55 M HA -0.239 4.241 4.480 0.000 0.000 0.258 55 M C 2.225 178.505 176.300 -0.034 0.000 1.071 55 M CA 2.520 57.799 55.300 -0.035 0.000 1.103 55 M CB -1.344 31.235 32.600 -0.034 0.000 1.307 55 M HN 0.545 nan 8.290 nan 0.000 0.409 56 K N -0.653 119.732 120.400 -0.024 0.000 2.365 56 K HA -0.131 4.190 4.320 0.000 0.000 0.199 56 K C 2.002 178.593 176.600 -0.015 0.000 1.045 56 K CA 1.068 57.343 56.287 -0.020 0.000 0.962 56 K CB -0.241 32.249 32.500 -0.016 0.000 0.759 56 K HN 0.032 nan 8.250 nan 0.000 0.469 57 R N 1.334 121.826 120.500 -0.013 0.000 2.115 57 R HA 0.105 4.445 4.340 0.000 0.000 0.226 57 R C 1.881 178.176 176.300 -0.009 0.000 1.100 57 R CA 0.966 57.062 56.100 -0.007 0.000 0.980 57 R CB -0.328 29.971 30.300 -0.002 0.000 0.875 57 R HN 0.310 nan 8.270 nan 0.000 0.445 58 L N -0.636 120.573 121.223 -0.024 0.000 2.095 58 L HA -0.037 4.303 4.340 0.000 0.000 0.204 58 L C 2.112 178.964 176.870 -0.029 0.000 1.080 58 L CA 1.317 56.133 54.840 -0.039 0.000 0.759 58 L CB -0.296 41.709 42.059 -0.091 0.000 0.914 58 L HN 0.179 nan 8.230 nan 0.000 0.439 59 S N -0.853 114.831 115.700 -0.027 0.000 2.402 59 S HA -0.185 4.285 4.470 0.000 0.000 0.229 59 S C 2.143 176.745 174.600 0.003 0.000 1.021 59 S CA 1.376 59.570 58.200 -0.011 0.000 0.974 59 S CB -0.160 63.031 63.200 -0.015 0.000 0.800 59 S HN 0.372 nan 8.310 nan 0.000 0.484 60 S N 1.187 116.887 115.700 -0.001 0.000 2.420 60 S HA -0.053 4.417 4.470 0.000 0.000 0.237 60 S C 1.597 176.203 174.600 0.011 0.000 1.023 60 S CA 0.925 59.128 58.200 0.005 0.000 0.991 60 S CB -0.379 62.823 63.200 0.002 0.000 0.792 60 S HN 0.472 nan 8.310 nan 0.000 0.488 61 L N -0.461 120.771 121.223 0.014 0.000 2.270 61 L HA 0.243 4.583 4.340 0.000 0.000 0.210 61 L C 1.971 178.863 176.870 0.036 0.000 1.104 61 L CA 0.702 55.555 54.840 0.023 0.000 0.804 61 L CB -0.315 41.762 42.059 0.030 0.000 0.937 61 L HN 0.567 nan 8.230 nan 0.000 0.450 62 G N -1.507 107.314 108.800 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 0.176 175.116 174.900 0.066 0.000 1.004 62 G CA -0.303 44.827 45.100 0.049 0.000 0.670 62 G HN 0.213 nan 8.290 nan 0.000 0.496 63 C N 1.267 120.599 119.300 0.053 0.000 2.662 63 C HA 0.509 4.969 4.460 0.000 0.000 0.420 63 C C 0.858 175.896 174.990 0.080 0.000 1.314 63 C CA -0.165 58.886 59.018 0.055 0.000 1.963 63 C CB 0.013 27.735 27.740 -0.031 0.000 2.686 63 C HN 0.503 nan 8.230 nan 0.000 0.609 64 H N 2.150 121.215 119.070 -0.007 0.000 2.668 64 H HA 0.542 5.098 4.556 0.000 0.000 0.303 64 H C -0.582 174.767 175.328 0.034 0.000 1.074 64 H CA -0.308 55.742 56.048 0.004 0.000 1.406 64 H CB 0.218 29.973 29.762 -0.011 0.000 1.442 64 H HN 0.379 nan 8.280 nan 0.000 0.482 65 L N 4.853 125.929 121.223 -0.244 0.000 2.322 65 L HA 0.429 4.769 4.340 0.000 0.000 0.279 65 L C -0.104 176.654 176.870 -0.187 0.000 1.036 65 L CA -0.508 54.235 54.840 -0.162 0.000 0.807 65 L CB 1.309 43.283 42.059 -0.141 0.000 1.226 65 L HN 0.558 nan 8.230 nan 0.000 0.433 66 K N 2.385 122.698 120.400 -0.145 0.000 2.656 66 K HA 0.213 4.534 4.320 0.000 0.000 0.241 66 K C -1.542 174.951 176.600 -0.177 0.000 0.967 66 K CA -0.471 55.661 56.287 -0.258 0.000 0.946 66 K CB 1.249 33.411 32.500 -0.563 0.000 1.164 66 K HN 0.534 nan 8.250 nan 0.000 0.459 67 D N 3.340 123.641 120.400 -0.165 0.000 2.313 67 D HA 0.142 4.782 4.640 0.000 0.000 0.239 67 D C 0.344 176.589 176.300 -0.092 0.000 1.142 67 D CA -0.422 53.542 54.000 -0.060 0.000 0.847 67 D CB 0.457 41.216 40.800 -0.069 0.000 1.082 67 D HN 0.306 nan 8.370 nan 0.000 0.480 68 F N 2.333 122.190 119.950 -0.156 0.000 2.811 68 F HA 0.252 4.779 4.527 0.000 0.000 0.301 68 F C 1.851 177.585 175.800 -0.110 0.000 1.151 68 F CA 0.684 58.601 58.000 -0.139 0.000 1.412 68 F CB -0.292 38.623 39.000 -0.142 0.000 1.113 68 F HN 0.618 nan 8.300 nan 0.000 0.579 69 G N 0.340 109.175 108.800 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 -1.193 173.714 174.900 0.013 0.000 1.354 69 G CA -0.810 44.296 45.100 0.010 0.000 0.873 69 G HN 0.099 nan 8.290 nan 0.000 0.562 70 D N 0.625 121.018 120.400 -0.011 0.000 2.274 70 D HA 0.551 5.191 4.640 0.000 0.000 0.239 70 D C 1.029 177.276 176.300 -0.089 0.000 1.104 70 D CA -0.318 53.670 54.000 -0.021 0.000 0.840 70 D CB 1.031 41.834 40.800 0.004 0.000 1.100 70 D HN 0.565 nan 8.370 nan 0.000 0.477 71 L N 1.159 122.276 121.223 -0.175 0.000 2.467 71 L HA 0.216 4.556 4.340 0.000 0.000 0.270 71 L C 0.758 177.343 176.870 -0.475 0.000 1.205 71 L CA 0.027 54.626 54.840 -0.401 0.000 0.828 71 L CB 0.645 42.281 42.059 -0.705 0.000 1.101 71 L HN 0.277 nan 8.230 nan 0.000 0.479 72 S N 1.879 117.306 115.700 -0.455 0.000 2.669 72 S HA 0.528 4.998 4.470 0.000 0.000 0.315 72 S C -0.587 173.832 174.600 -0.301 0.000 1.106 72 S CA -0.661 57.380 58.200 -0.265 0.000 1.107 72 S CB 0.046 63.176 63.200 -0.117 0.000 0.990 72 S HN 0.286 nan 8.310 nan 0.000 0.471 73 F N 2.633 122.594 119.950 0.017 0.000 2.399 73 F HA 0.280 4.808 4.527 0.000 0.000 0.342 73 F C 1.422 177.229 175.800 0.012 0.000 1.106 73 F CA -0.675 57.320 58.000 -0.008 0.000 1.196 73 F CB 0.788 39.778 39.000 -0.017 0.000 1.163 73 F HN 0.354 nan 8.300 nan 0.000 0.547 74 T N 2.747 117.399 114.554 0.164 0.000 2.738 74 T HA 0.256 4.606 4.350 0.000 0.000 0.293 74 T C -2.334 172.434 174.700 0.113 0.000 0.913 74 T CA -1.488 60.669 62.100 0.096 0.000 1.103 74 T CB -0.021 68.871 68.868 0.041 0.000 0.880 74 T HN 0.196 nan 8.240 nan 0.000 0.526 75 P HA 0.280 nan 4.420 nan 0.000 0.270 75 P C -0.804 176.543 177.300 0.079 0.000 1.223 75 P CA -0.588 62.578 63.100 0.111 0.000 0.785 75 P CB 0.515 32.269 31.700 0.090 0.000 0.923 76 V N 3.409 123.371 119.914 0.080 0.000 2.325 76 V HA 0.266 4.386 4.120 0.000 0.000 0.280 76 V C -2.234 173.893 176.094 0.056 0.000 1.016 76 V CA -1.654 60.684 62.300 0.063 0.000 0.818 76 V CB 1.085 32.949 31.823 0.068 0.000 1.019 76 V HN 0.539 nan 8.190 nan 0.000 0.434 77 P HA 0.161 nan 4.420 nan 0.000 0.267 77 P C -0.070 177.253 177.300 0.038 0.000 1.205 77 P CA -0.174 62.949 63.100 0.038 0.000 0.765 77 P CB 0.250 31.969 31.700 0.032 0.000 0.828 78 K N 1.522 121.944 120.400 0.036 0.000 3.898 78 K HA -0.203 4.117 4.320 0.000 0.000 0.282 78 K C -0.936 175.691 176.600 0.046 0.000 1.014 78 K CA 0.365 56.674 56.287 0.037 0.000 0.848 78 K CB -1.485 31.035 32.500 0.033 0.000 1.469 78 K HN 0.489 nan 8.250 nan 0.000 0.446 79 D N 2.334 122.764 120.400 0.051 0.000 2.458 79 D HA 0.148 4.788 4.640 0.000 0.000 0.258 79 D C -0.354 175.983 176.300 0.062 0.000 1.134 79 D CA -0.586 53.451 54.000 0.063 0.000 0.915 79 D CB 0.473 41.316 40.800 0.072 0.000 1.028 79 D HN 0.331 nan 8.370 nan 0.000 0.508 80 D N 1.529 121.967 120.400 0.064 0.000 2.432 80 D HA 0.205 4.845 4.640 0.000 0.000 0.258 80 D C 0.482 176.831 176.300 0.081 0.000 1.146 80 D CA -0.803 53.233 54.000 0.060 0.000 1.015 80 D CB 1.057 41.886 40.800 0.048 0.000 1.107 80 D HN 0.156 nan 8.370 nan 0.000 0.529 81 L N 0.242 121.505 121.223 0.066 0.000 2.593 81 L HA -0.069 4.271 4.340 0.000 0.000 0.287 81 L C 0.045 176.984 176.870 0.115 0.000 1.243 81 L CA 0.469 55.355 54.840 0.077 0.000 0.890 81 L CB -0.708 41.374 42.059 0.040 0.000 1.134 81 L HN 0.324 nan 8.230 nan 0.000 0.502 82 Y N 4.156 124.454 120.300 -0.004 0.000 2.320 82 Y HA 0.237 4.787 4.550 0.000 0.000 0.334 82 Y C 0.985 176.878 175.900 -0.012 0.000 1.055 82 Y CA -0.830 57.265 58.100 -0.010 0.000 1.143 82 Y CB 0.534 38.979 38.460 -0.025 0.000 1.193 82 Y HN 0.695 nan 8.280 nan 0.000 0.477 83 N N 3.780 122.176 118.700 -0.506 0.000 2.681 83 N HA -0.344 4.396 4.740 0.000 0.000 0.250 83 N C 0.049 175.466 175.510 -0.155 0.000 1.133 83 N CA 1.649 54.471 53.050 -0.379 0.000 0.732 83 N CB -1.251 36.976 38.487 -0.434 0.000 1.107 83 N HN 0.858 nan 8.380 nan 0.000 0.559 84 N N -1.877 116.770 118.700 -0.087 0.000 2.850 84 N HA -0.230 4.510 4.740 0.000 0.000 0.249 84 N C 0.614 176.117 175.510 -0.011 0.000 1.060 84 N CA 1.675 54.703 53.050 -0.037 0.000 0.825 84 N CB -1.056 37.404 38.487 -0.044 0.000 1.132 84 N HN 0.680 nan 8.380 nan 0.000 0.564 85 L N -5.608 115.619 121.223 0.007 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 0.047 0.000 1.033 85 L CA -0.651 54.202 54.840 0.021 0.000 1.051 85 L CB -0.110 41.956 42.059 0.012 0.000 1.860 85 L HN -0.183 nan 8.230 nan 0.000 0.544 86 I N 4.029 124.646 120.570 0.079 0.000 2.664 86 I HA 0.115 4.285 4.170 0.000 0.000 0.284 86 I C 0.269 176.436 176.117 0.082 0.000 1.154 86 I CA 0.223 61.578 61.300 0.092 0.000 1.402 86 I CB 0.563 38.641 38.000 0.131 0.000 1.395 86 I HN -0.069 nan 8.210 nan 0.000 0.545 87 V N 7.339 127.291 119.914 0.063 0.000 2.644 87 V HA 0.223 4.343 4.120 0.000 0.000 0.295 87 V C 0.810 176.945 176.094 0.067 0.000 1.053 87 V CA -0.891 61.440 62.300 0.052 0.000 0.987 87 V CB 0.876 32.713 31.823 0.025 0.000 1.006 87 V HN 0.822 nan 8.190 nan 0.000 0.472 88 N N 2.559 121.299 118.700 0.067 0.000 2.702 88 N HA -0.190 4.551 4.740 0.000 0.000 0.261 88 N C -2.052 173.540 175.510 0.137 0.000 0.965 88 N CA 0.648 53.753 53.050 0.092 0.000 0.795 88 N CB -0.958 37.578 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 1.498 178.951 177.300 0.256 0.000 1.178 89 P CA 1.763 64.941 63.100 0.130 0.000 0.915 89 P CB 0.061 31.755 31.700 -0.011 0.000 0.788 90 R N -0.971 119.629 120.500 0.166 0.000 2.235 90 R HA 0.057 4.397 4.340 0.000 0.000 0.213 90 R C 2.226 178.597 176.300 0.120 0.000 1.059 90 R CA 1.272 57.463 56.100 0.153 0.000 0.997 90 R CB -1.245 29.116 30.300 0.103 0.000 0.884 90 R HN 0.084 nan 8.270 nan 0.000 0.462 91 S N 0.650 116.435 115.700 0.141 0.000 2.377 91 S HA -0.008 4.462 4.470 0.000 0.000 0.223 91 S C 1.892 176.582 174.600 0.151 0.000 1.030 91 S CA 0.723 59.016 58.200 0.154 0.000 0.970 91 S CB 0.023 63.336 63.200 0.188 0.000 0.830 91 S HN 0.211 nan 8.310 nan 0.000 0.473 92 V N 1.333 121.379 119.914 0.219 0.000 2.453 92 V HA -0.000 4.120 4.120 0.000 0.000 0.247 92 V C 2.629 178.634 176.094 -0.148 0.000 1.048 92 V CA 1.725 64.100 62.300 0.124 0.000 1.049 92 V CB -1.251 30.758 31.823 0.311 0.000 0.672 92 V HN 0.599 nan 8.190 nan 0.000 0.457 93 G N -0.345 108.410 108.800 -0.075 0.000 2.408 93 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 93 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 93 G C 1.544 176.379 174.900 -0.109 0.000 1.150 93 G CA 0.987 45.937 45.100 -0.251 0.000 0.776 93 G HN 0.424 nan 8.290 nan 0.000 0.542 94 L N 1.193 122.341 121.223 -0.124 0.000 2.072 94 L HA 0.316 4.656 4.340 0.000 0.000 0.205 94 L C 3.037 179.753 176.870 -0.255 0.000 1.079 94 L CA 1.881 56.611 54.840 -0.183 0.000 0.752 94 L CB -0.750 41.259 42.059 -0.083 0.000 0.906 94 L HN 0.211 nan 8.230 nan 0.000 0.436 95 A N -0.449 122.152 122.820 -0.366 0.000 1.902 95 A HA -0.223 4.097 4.320 0.000 0.000 0.217 95 A C 2.139 179.426 177.584 -0.494 0.000 1.181 95 A CA 1.900 53.581 52.037 -0.595 0.000 0.623 95 A CB -0.784 17.216 19.000 -1.666 0.000 0.818 95 A HN 0.609 nan 8.150 nan 0.000 0.443 96 N N -0.676 117.749 118.700 -0.458 0.000 2.244 96 N HA -0.168 4.572 4.740 0.000 0.000 0.183 96 N C 1.949 177.289 175.510 -0.282 0.000 1.016 96 N CA 1.389 54.310 53.050 -0.216 0.000 0.866 96 N CB -0.257 38.218 38.487 -0.021 0.000 0.980 96 N HN 0.745 nan 8.380 nan 0.000 0.430 97 Q N 0.996 120.385 119.800 -0.685 0.000 2.167 97 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 97 Q C 1.297 176.907 176.000 -0.650 0.000 0.970 97 Q CA 1.138 56.102 55.803 -1.398 0.000 0.855 97 Q CB 0.209 27.971 28.738 -1.628 0.000 0.911 97 Q HN 0.427 nan 8.270 nan 0.000 0.438 98 E N 0.173 120.169 120.200 -0.340 0.000 2.046 98 E HA -0.171 4.179 4.350 0.000 0.000 0.190 98 E C 2.039 178.594 176.600 -0.074 0.000 0.982 98 E CA 0.821 57.129 56.400 -0.153 0.000 0.800 98 E CB -0.114 29.574 29.700 -0.020 0.000 0.756 98 E HN 0.234 nan 8.360 nan 0.000 0.449 99 L N 1.371 122.619 121.223 0.041 0.000 2.079 99 L HA -0.125 4.215 4.340 0.000 0.000 0.210 99 L C 2.196 179.064 176.870 -0.003 0.000 1.081 99 L CA 1.937 56.824 54.840 0.079 0.000 0.752 99 L CB -0.612 41.545 42.059 0.165 0.000 0.896 99 L HN 0.034 nan 8.230 nan 0.000 0.433 100 A N -0.773 122.021 122.820 -0.044 0.000 1.933 100 A HA -0.217 4.103 4.320 0.000 0.000 0.218 100 A C 2.171 179.750 177.584 -0.009 0.000 1.175 100 A CA 1.851 53.891 52.037 0.004 0.000 0.628 100 A CB -0.570 18.435 19.000 0.008 0.000 0.814 100 A HN 0.647 nan 8.150 nan 0.000 0.444 101 E N -0.418 119.742 120.200 -0.067 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 1.143 57.521 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 1.026 120.907 119.914 -0.056 0.000 2.358 102 V HA -0.194 3.926 4.120 0.000 0.000 0.246 102 V C 2.345 178.319 176.094 -0.198 0.000 1.047 102 V CA 1.128 63.364 62.300 -0.107 0.000 1.035 102 V CB -0.289 31.448 31.823 -0.142 0.000 0.658 102 V HN 0.106 nan 8.190 nan 0.000 0.452 103 V N 1.089 120.925 119.914 -0.130 0.000 2.358 103 V HA -0.212 3.908 4.120 0.000 0.000 0.246 103 V C 2.748 178.827 176.094 -0.025 0.000 1.047 103 V CA 2.245 64.477 62.300 -0.114 0.000 1.035 103 V CB -0.733 31.085 31.823 -0.008 0.000 0.658 103 V HN 0.763 nan 8.190 nan 0.000 0.452 104 S N 0.316 116.057 115.700 0.067 0.000 2.423 104 S HA -0.237 4.233 4.470 0.000 0.000 0.231 104 S C 2.039 176.705 174.600 0.111 0.000 1.014 104 S CA 1.363 59.680 58.200 0.195 0.000 0.965 104 S CB -0.375 62.983 63.200 0.263 0.000 0.785 104 S HN 0.431 nan 8.310 nan 0.000 0.495 105 R N 2.049 122.581 120.500 0.053 0.000 2.066 105 R HA 0.238 4.579 4.340 0.000 0.000 0.232 105 R C 2.512 178.855 176.300 0.071 0.000 1.131 105 R CA 1.649 57.787 56.100 0.063 0.000 0.955 105 R CB -1.348 29.011 30.300 0.098 0.000 0.851 105 R HN 0.512 nan 8.270 nan 0.000 0.432 106 A N -0.491 122.323 122.820 -0.011 0.000 1.873 106 A HA -0.083 4.237 4.320 0.000 0.000 0.215 106 A C 2.281 179.950 177.584 0.142 0.000 1.186 106 A CA 1.685 53.753 52.037 0.052 0.000 0.616 106 A CB -0.765 18.020 19.000 -0.359 0.000 0.823 106 A HN 0.162 nan 8.150 nan 0.000 0.442 107 V N -0.309 119.622 119.914 0.029 0.000 2.594 107 V HA -0.194 3.926 4.120 0.000 0.000 0.253 107 V C 2.740 178.809 176.094 -0.042 0.000 1.069 107 V CA 2.200 64.523 62.300 0.037 0.000 1.082 107 V CB -0.580 31.287 31.823 0.072 0.000 0.680 107 V HN 0.625 nan 8.190 nan 0.000 0.469 108 S N -0.375 115.207 115.700 -0.196 0.000 2.387 108 S HA -0.149 4.321 4.470 0.000 0.000 0.226 108 S C 1.448 175.973 174.600 -0.125 0.000 1.026 108 S CA 1.152 59.102 58.200 -0.417 0.000 0.972 108 S CB -0.304 62.565 63.200 -0.552 0.000 0.814 108 S HN 0.637 nan 8.310 nan 0.000 0.477 109 D N 0.431 120.849 120.400 0.030 0.000 2.323 109 D HA 0.225 4.865 4.640 0.000 0.000 0.239 109 D C 1.316 177.570 176.300 -0.077 0.000 1.129 109 D CA 0.733 54.770 54.000 0.061 0.000 0.865 109 D CB -0.130 40.833 40.800 0.271 0.000 0.913 109 D HN 0.546 nan 8.370 nan 0.000 0.517 110 G N 0.359 109.127 108.800 -0.053 0.000 2.179 110 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 110 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 110 G C 0.089 174.907 174.900 -0.137 0.000 0.977 110 G CA -0.137 44.896 45.100 -0.111 0.000 0.641 110 G HN 0.343 nan 8.290 nan 0.000 0.533 111 Y N 1.033 121.332 120.300 -0.001 0.000 2.301 111 Y HA 0.557 5.107 4.550 0.000 0.000 0.328 111 Y C 1.197 177.127 175.900 0.050 0.000 1.242 111 Y CA 0.097 58.203 58.100 0.010 0.000 1.323 111 Y CB 1.253 39.737 38.460 0.040 0.000 1.266 111 Y HN 0.063 nan 8.280 nan 0.000 0.527 112 S N 1.438 117.310 115.700 0.287 0.000 2.430 112 S HA 0.174 4.644 4.470 0.000 0.000 0.289 112 S C -0.689 174.010 174.600 0.164 0.000 1.143 112 S CA -0.697 57.663 58.200 0.267 0.000 1.067 112 S CB 0.117 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 5.951 125.280 119.300 0.048 0.000 2.394 113 C HA 0.520 4.980 4.460 0.000 0.000 0.362 113 C C 0.043 175.038 174.990 0.008 0.000 1.268 113 C CA -0.372 58.628 59.018 -0.030 0.000 1.828 113 C CB -1.071 26.597 27.740 -0.119 0.000 2.442 113 C HN 0.632 nan 8.230 nan 0.000 0.549 114 V N 7.017 126.933 119.914 0.004 0.000 2.347 114 V HA 0.382 4.502 4.120 0.000 0.000 0.280 114 V C 0.382 176.476 176.094 0.000 0.000 1.021 114 V CA -0.044 62.281 62.300 0.041 0.000 0.847 114 V CB 1.635 33.488 31.823 0.050 0.000 0.990 114 V HN 0.960 nan 8.190 nan 0.000 0.444 115 T N 6.840 121.405 114.554 0.019 0.000 2.779 115 T HA 0.607 4.957 4.350 0.000 0.000 0.280 115 T C -0.304 174.426 174.700 0.050 0.000 0.987 115 T CA -0.337 61.782 62.100 0.031 0.000 0.966 115 T CB 0.940 69.844 68.868 0.060 0.000 0.933 115 T HN 0.353 nan 8.240 nan 0.000 0.442 116 L N 2.994 124.251 121.223 0.056 0.000 2.272 116 L HA 0.621 4.961 4.340 0.000 0.000 0.289 116 L C 0.995 177.921 176.870 0.094 0.000 1.032 116 L CA -0.866 54.013 54.840 0.064 0.000 0.810 116 L CB 1.050 43.142 42.059 0.055 0.000 1.205 116 L HN 0.700 nan 8.230 nan 0.000 0.422 117 G N 1.615 110.468 108.800 0.089 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 0.565 175.532 174.900 0.111 0.000 1.159 117 G CA 0.009 45.179 45.100 0.117 0.000 0.865 117 G HN 0.769 nan 8.290 nan 0.000 0.515 118 G N 1.033 109.909 108.800 0.128 0.000 2.207 118 G HA2 -0.000 3.960 3.960 0.000 0.000 1.018 118 G HA3 -0.000 3.960 3.960 0.000 0.000 1.018 118 G C 0.426 175.405 174.900 0.130 0.000 1.109 118 G CA 0.736 45.905 45.100 0.115 0.000 1.606 118 G HN 1.069 nan 8.290 nan 0.000 0.890 119 D N -3.172 117.316 120.400 0.147 0.000 2.361 119 D HA 0.065 4.705 4.640 0.000 0.000 0.239 119 D C 1.011 177.499 176.300 0.313 0.000 1.200 119 D CA 0.011 54.149 54.000 0.231 0.000 0.915 119 D CB 0.270 41.197 40.800 0.212 0.000 1.170 119 D HN 0.532 nan 8.370 nan 0.000 0.444 120 H N -0.971 118.261 119.070 0.270 0.000 2.567 120 H HA -0.074 4.482 4.556 0.000 0.000 0.276 120 H C 1.528 177.045 175.328 0.315 0.000 1.016 120 H CA 0.450 56.650 56.048 0.254 0.000 1.186 120 H CB 0.351 30.259 29.762 0.242 0.000 1.351 120 H HN 0.501 nan 8.280 nan 0.000 0.605 121 S N -0.214 115.757 115.700 0.452 0.000 2.481 121 S HA -0.076 4.394 4.470 0.000 0.000 0.231 121 S C 1.872 176.635 174.600 0.272 0.000 0.996 121 S CA 0.282 58.704 58.200 0.369 0.000 0.942 121 S CB -0.295 63.124 63.200 0.365 0.000 0.768 121 S HN 0.436 nan 8.310 nan 0.000 0.520 122 L N 0.965 122.349 121.223 0.269 0.000 2.353 122 L HA 0.031 4.371 4.340 0.000 0.000 0.220 122 L C 2.942 179.936 176.870 0.206 0.000 1.133 122 L CA 0.812 55.748 54.840 0.160 0.000 0.798 122 L CB -0.734 41.421 42.059 0.160 0.000 0.922 122 L HN 0.482 nan 8.230 nan 0.000 0.445 123 A N 0.259 123.264 122.820 0.309 0.000 2.121 123 A HA -0.119 4.201 4.320 0.000 0.000 0.218 123 A C 2.186 179.913 177.584 0.238 0.000 1.154 123 A CA 1.055 53.283 52.037 0.318 0.000 0.679 123 A CB -0.477 18.776 19.000 0.422 0.000 0.795 123 A HN 0.380 nan 8.150 nan 0.000 0.458 124 I N -0.552 120.136 120.570 0.197 0.000 2.163 124 I HA -0.190 3.980 4.170 0.000 0.000 0.240 124 I C 2.745 178.938 176.117 0.127 0.000 1.081 124 I CA 1.311 62.681 61.300 0.117 0.000 1.353 124 I CB -0.679 37.328 38.000 0.012 0.000 1.054 124 I HN 0.382 nan 8.210 nan 0.000 0.407 125 G N 0.495 109.390 108.800 0.158 0.000 2.404 125 G HA2 -0.259 3.701 3.960 0.000 0.000 0.215 125 G HA3 -0.259 3.701 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 1.421 46.646 45.100 0.208 0.000 0.780 125 G HN 0.451 nan 8.290 nan 0.000 0.537 126 T N -0.231 114.418 114.554 0.159 0.000 2.746 126 T HA 0.001 4.351 4.350 0.000 0.000 0.267 126 T C 2.384 177.189 174.700 0.175 0.000 1.039 126 T CA 1.160 63.373 62.100 0.188 0.000 1.142 126 T CB -0.269 68.753 68.868 0.256 0.000 0.866 126 T HN 0.236 nan 8.240 nan 0.000 0.444 127 I N 1.097 121.699 120.570 0.054 0.000 2.617 127 I HA -0.061 4.109 4.170 0.000 0.000 0.256 127 I C 2.762 178.895 176.117 0.027 0.000 1.167 127 I CA 0.699 61.934 61.300 -0.107 0.000 1.469 127 I CB -0.260 37.635 38.000 -0.175 0.000 1.098 127 I HN 0.275 nan 8.210 nan 0.000 0.436 128 S N 0.680 116.434 115.700 0.090 0.000 2.371 128 S HA -0.051 4.419 4.470 0.000 0.000 0.224 128 S C 2.094 176.791 174.600 0.162 0.000 1.029 128 S CA 1.279 59.549 58.200 0.117 0.000 0.978 128 S CB -0.383 62.927 63.200 0.183 0.000 0.833 128 S HN 0.600 nan 8.310 nan 0.000 0.466 129 G N 0.242 109.153 108.800 0.186 0.000 2.408 129 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 129 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 129 G C 1.135 176.179 174.900 0.239 0.000 1.150 129 G CA 0.734 45.941 45.100 0.179 0.000 0.776 129 G HN 0.631 nan 8.290 nan 0.000 0.542 130 H N 0.542 119.686 119.070 0.122 0.000 2.299 130 H HA 0.037 4.593 4.556 0.000 0.000 0.302 130 H C 2.827 178.230 175.328 0.125 0.000 1.078 130 H CA 0.881 57.018 56.048 0.149 0.000 1.323 130 H CB 0.089 29.958 29.762 0.179 0.000 1.381 130 H HN 0.323 nan 8.280 nan 0.000 0.498 131 A N 0.850 123.724 122.820 0.090 0.000 2.076 131 A HA -0.211 4.110 4.320 0.000 0.000 0.220 131 A C 2.294 179.889 177.584 0.017 0.000 1.160 131 A CA 1.514 53.539 52.037 -0.020 0.000 0.653 131 A CB -0.589 18.391 19.000 -0.034 0.000 0.801 131 A HN 0.407 nan 8.150 nan 0.000 0.455 132 R N -1.333 119.202 120.500 0.058 0.000 2.152 132 R HA -0.119 4.221 4.340 0.000 0.000 0.232 132 R C 1.676 177.863 176.300 -0.188 0.000 1.117 132 R CA 1.724 57.800 56.100 -0.040 0.000 0.981 132 R CB -0.225 30.070 30.300 -0.008 0.000 0.870 132 R HN 0.711 nan 8.270 nan 0.000 0.451 133 H N -3.199 115.931 119.070 0.100 0.000 2.885 133 H HA 0.276 4.832 4.556 0.000 0.000 0.260 133 H C -0.191 175.187 175.328 0.083 0.000 0.985 133 H CA 0.208 56.315 56.048 0.098 0.000 1.210 133 H CB 0.867 30.706 29.762 0.128 0.000 1.466 133 H HN 0.096 nan 8.280 nan 0.000 0.493 134 C N 2.458 121.845 119.300 0.144 0.000 3.335 134 C HA 0.229 4.689 4.460 0.000 0.000 0.217 134 C C -1.367 173.600 174.990 -0.038 0.000 1.330 134 C CA -1.122 57.927 59.018 0.052 0.000 1.470 134 C CB 0.924 28.688 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 0.940 178.217 177.300 -0.037 0.000 1.148 135 P CA 1.605 64.686 63.100 -0.031 0.000 0.828 135 P CB 0.233 31.923 31.700 -0.017 0.000 0.783 136 D N -1.065 119.319 120.400 -0.026 0.000 2.319 136 D HA 0.025 4.665 4.640 0.000 0.000 0.230 136 D C 0.246 176.529 176.300 -0.028 0.000 1.094 136 D CA -0.234 53.754 54.000 -0.020 0.000 0.856 136 D CB -0.691 40.107 40.800 -0.003 0.000 0.915 136 D HN -0.029 nan 8.370 nan 0.000 0.517 137 L N 0.055 121.237 121.223 -0.068 0.000 2.483 137 L HA 0.233 4.573 4.340 0.000 0.000 0.275 137 L C 0.154 177.010 176.870 -0.025 0.000 1.220 137 L CA -1.136 53.658 54.840 -0.077 0.000 0.833 137 L CB -0.102 41.807 42.059 -0.249 0.000 1.102 137 L HN 0.117 nan 8.230 nan 0.000 0.490 138 C N 0.784 120.102 119.300 0.030 0.000 2.595 138 C HA 0.948 5.408 4.460 0.000 0.000 0.338 138 C C 0.045 175.101 174.990 0.109 0.000 1.219 138 C CA -0.962 58.090 59.018 0.056 0.000 1.811 138 C CB 1.038 28.823 27.740 0.074 0.000 2.313 138 C HN 0.808 nan 8.230 nan 0.000 0.499 139 V N 1.694 121.672 119.914 0.107 0.000 2.540 139 V HA 0.587 4.707 4.120 0.000 0.000 0.302 139 V C -0.408 175.776 176.094 0.150 0.000 1.035 139 V CA -0.348 62.057 62.300 0.175 0.000 0.873 139 V CB 1.686 33.614 31.823 0.175 0.000 0.992 139 V HN 0.845 nan 8.190 nan 0.000 0.428 140 V N 4.058 124.080 119.914 0.181 0.000 2.357 140 V HA 0.375 4.495 4.120 0.000 0.000 0.284 140 V C -0.718 175.468 176.094 0.153 0.000 1.018 140 V CA -0.506 61.872 62.300 0.130 0.000 0.841 140 V CB 1.701 33.586 31.823 0.104 0.000 0.991 140 V HN 0.896 nan 8.190 nan 0.000 0.437 141 W N 6.209 127.458 121.300 -0.085 0.000 2.278 141 W HA 0.567 5.227 4.660 0.000 0.000 0.317 141 W C -1.125 175.387 176.519 -0.011 0.000 1.030 141 W CA -0.590 56.721 57.345 -0.056 0.000 1.334 141 W CB 1.810 31.111 29.460 -0.265 0.000 1.215 141 W HN 0.338 nan 8.180 nan 0.000 0.405 142 V N 6.890 126.706 119.914 -0.164 0.000 2.333 142 V HA 0.312 4.432 4.120 0.000 0.000 0.274 142 V C -0.119 175.760 176.094 -0.359 0.000 1.028 142 V CA 0.039 62.117 62.300 -0.370 0.000 0.851 142 V CB 1.092 32.346 31.823 -0.950 0.000 1.000 142 V HN 0.458 nan 8.190 nan 0.000 0.456 143 D N 3.164 123.523 120.400 -0.067 0.000 2.683 143 D HA 0.451 5.092 4.640 0.000 0.000 0.246 143 D C 0.392 176.710 176.300 0.031 0.000 1.238 143 D CA 0.032 54.067 54.000 0.060 0.000 0.759 143 D CB 2.491 43.548 40.800 0.428 0.000 1.349 143 D HN 0.385 nan 8.370 nan 0.000 0.426 144 A N 0.992 123.795 122.820 -0.027 0.000 2.123 144 A HA 0.134 4.454 4.320 0.000 0.000 0.214 144 A C 0.307 177.621 177.584 -0.450 0.000 1.152 144 A CA 1.076 52.960 52.037 -0.255 0.000 0.728 144 A CB -0.306 18.477 19.000 -0.361 0.000 0.814 144 A HN 0.541 nan 8.150 nan 0.000 0.464 145 H N -3.424 115.676 119.070 0.049 0.000 2.710 145 H HA 0.668 5.224 4.556 0.000 0.000 0.361 145 H C 0.839 176.145 175.328 -0.036 0.000 1.175 145 H CA -0.123 55.921 56.048 -0.008 0.000 1.206 145 H CB 1.650 31.419 29.762 0.011 0.000 1.750 145 H HN 0.027 nan 8.280 nan 0.000 0.553 146 A N -0.043 122.711 122.820 -0.111 0.000 2.220 146 A HA 0.055 4.375 4.320 0.000 0.000 0.211 146 A C 0.070 177.495 177.584 -0.265 0.000 1.176 146 A CA 0.240 51.996 52.037 -0.469 0.000 0.834 146 A CB -0.280 18.283 19.000 -0.727 0.000 0.868 146 A HN 0.831 nan 8.150 nan 0.000 0.488 147 D N -1.127 119.224 120.400 -0.082 0.000 2.706 147 D HA -0.196 4.444 4.640 0.000 0.000 0.230 147 D C 0.194 176.380 176.300 -0.191 0.000 1.184 147 D CA 0.965 54.917 54.000 -0.081 0.000 0.628 147 D CB -1.147 39.670 40.800 0.029 0.000 1.019 147 D HN 0.613 nan 8.370 nan 0.000 0.415 148 I N -0.695 119.761 120.570 -0.189 0.000 3.833 148 I HA 0.004 4.174 4.170 0.000 0.000 0.328 148 I C 0.307 176.325 176.117 -0.165 0.000 1.554 148 I CA -0.319 60.860 61.300 -0.202 0.000 1.116 148 I CB 0.169 38.051 38.000 -0.196 0.000 1.182 148 I HN -0.112 nan 8.210 nan 0.000 0.459 149 N N 1.684 120.309 118.700 -0.125 0.000 2.482 149 N HA 0.159 4.899 4.740 0.000 0.000 0.260 149 N C 0.104 175.514 175.510 -0.166 0.000 1.236 149 N CA 0.463 53.452 53.050 -0.101 0.000 0.938 149 N CB 1.135 39.592 38.487 -0.050 0.000 1.128 149 N HN 0.227 nan 8.380 nan 0.000 0.448 150 T N -2.112 112.346 114.554 -0.160 0.000 2.950 150 T HA 0.405 4.755 4.350 0.000 0.000 0.288 150 T C -2.052 172.572 174.700 -0.126 0.000 1.035 150 T CA -1.864 60.092 62.100 -0.240 0.000 1.028 150 T CB 1.930 70.672 68.868 -0.211 0.000 1.109 150 T HN 0.102 nan 8.240 nan 0.000 0.514 151 P HA -0.013 nan 4.420 nan 0.000 0.222 151 P C 1.295 178.598 177.300 0.004 0.000 1.142 151 P CA 0.322 63.424 63.100 0.004 0.000 0.788 151 P CB 0.014 31.739 31.700 0.041 0.000 0.767 152 L N -0.696 120.510 121.223 -0.029 0.000 2.162 152 L HA -0.012 4.328 4.340 0.000 0.000 0.205 152 L C 1.915 178.766 176.870 -0.033 0.000 1.086 152 L CA 2.066 56.890 54.840 -0.026 0.000 0.778 152 L CB -1.037 41.000 42.059 -0.036 0.000 0.928 152 L HN 0.016 nan 8.230 nan 0.000 0.446 153 T N -5.230 109.300 114.554 -0.040 0.000 3.001 153 T HA 0.077 4.427 4.350 0.000 0.000 0.251 153 T C 1.062 175.747 174.700 -0.024 0.000 1.040 153 T CA 0.428 62.506 62.100 -0.037 0.000 0.985 153 T CB -0.671 68.173 68.868 -0.039 0.000 1.011 153 T HN 0.262 nan 8.240 nan 0.000 0.509 154 T N 1.219 115.764 114.554 -0.015 0.000 2.937 154 T HA 0.168 4.518 4.350 0.000 0.000 0.316 154 T C 1.054 175.757 174.700 0.005 0.000 1.079 154 T CA 0.256 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 0.266 nan 8.240 nan 0.000 0.549 155 S N 1.708 117.415 115.700 0.011 0.000 2.497 155 S HA 0.047 4.517 4.470 0.000 0.000 0.221 155 S C 2.250 176.861 174.600 0.017 0.000 1.037 155 S CA 0.420 58.625 58.200 0.009 0.000 0.920 155 S CB 0.149 63.353 63.200 0.008 0.000 0.800 155 S HN 0.893 nan 8.310 nan 0.000 0.505 156 S N 0.569 116.287 115.700 0.030 0.000 2.441 156 S HA 0.402 4.872 4.470 0.000 0.000 0.224 156 S C 1.733 176.355 174.600 0.037 0.000 1.043 156 S CA 0.805 59.026 58.200 0.035 0.000 0.948 156 S CB -0.219 63.012 63.200 0.052 0.000 0.810 156 S HN 0.732 nan 8.310 nan 0.000 0.504 157 G N 1.694 110.523 108.800 0.048 0.000 2.194 157 G HA2 -0.207 3.753 3.960 0.000 0.000 0.236 157 G HA3 -0.207 3.753 3.960 0.000 0.000 0.236 157 G C -0.298 174.643 174.900 0.068 0.000 0.987 157 G CA -0.120 45.012 45.100 0.054 0.000 0.635 157 G HN 0.497 nan 8.290 nan 0.000 0.520 158 N N 0.968 119.713 118.700 0.075 0.000 2.431 158 N HA 0.330 5.071 4.740 0.000 0.000 0.265 158 N C 1.620 177.237 175.510 0.177 0.000 1.184 158 N CA -0.070 53.024 53.050 0.073 0.000 0.943 158 N CB 1.166 39.672 38.487 0.030 0.000 1.080 158 N HN 0.256 nan 8.380 nan 0.000 0.477 159 L N 1.659 122.985 121.223 0.173 0.000 2.353 159 L HA -0.161 4.179 4.340 0.000 0.000 0.220 159 L C 1.974 179.066 176.870 0.370 0.000 1.133 159 L CA 0.911 55.916 54.840 0.274 0.000 0.798 159 L CB -0.459 41.765 42.059 0.276 0.000 0.922 159 L HN 0.719 nan 8.230 nan 0.000 0.445 160 H N -2.502 116.678 119.070 0.184 0.000 2.559 160 H HA 0.040 4.596 4.556 0.000 0.000 0.273 160 H C 1.708 177.149 175.328 0.189 0.000 1.000 160 H CA 0.423 56.599 56.048 0.213 0.000 1.195 160 H CB 0.014 29.891 29.762 0.191 0.000 1.368 160 H HN 0.216 nan 8.280 nan 0.000 0.592 161 G N 0.119 109.090 108.800 0.285 0.000 3.277 161 G HA2 0.053 4.013 3.960 0.000 0.000 0.243 161 G HA3 0.053 4.013 3.960 0.000 0.000 0.243 161 G C 0.785 175.728 174.900 0.071 0.000 1.107 161 G CA -0.285 44.856 45.100 0.070 0.000 0.771 161 G HN 0.457 nan 8.290 nan 0.000 0.544 162 Q N -0.537 119.356 119.800 0.155 0.000 2.164 162 Q HA 0.101 4.441 4.340 0.000 0.000 0.226 162 Q C -1.292 174.791 176.000 0.140 0.000 0.813 162 Q CA -0.839 55.017 55.803 0.088 0.000 0.978 162 Q CB 0.905 29.734 28.738 0.151 0.000 1.149 162 Q HN 0.198 nan 8.270 nan 0.000 0.489 163 P HA -0.274 nan 4.420 nan 0.000 0.218 163 P C 1.396 178.760 177.300 0.107 0.000 1.165 163 P CA 1.505 64.779 63.100 0.290 0.000 0.922 163 P CB 0.025 31.889 31.700 0.274 0.000 0.794 164 V N -0.625 119.170 119.914 -0.199 0.000 2.453 164 V HA -0.268 3.852 4.120 0.000 0.000 0.252 164 V C 2.438 178.386 176.094 -0.243 0.000 1.068 164 V CA 2.309 64.422 62.300 -0.312 0.000 1.070 164 V CB -1.543 29.979 31.823 -0.501 0.000 0.664 164 V HN 0.183 nan 8.190 nan 0.000 0.461 165 S N 0.290 115.794 115.700 -0.326 0.000 2.359 165 S HA -0.208 4.262 4.470 0.000 0.000 0.222 165 S C 1.506 175.854 174.600 -0.421 0.000 1.038 165 S CA 2.070 59.980 58.200 -0.484 0.000 1.051 165 S CB -0.504 62.199 63.200 -0.828 0.000 0.944 165 S HN 0.652 nan 8.310 nan 0.000 0.433 166 F N 0.902 120.816 119.950 -0.061 0.000 2.722 166 F HA 0.164 4.691 4.527 0.000 0.000 0.298 166 F C 1.488 177.229 175.800 -0.099 0.000 1.175 166 F CA 0.302 58.270 58.000 -0.054 0.000 1.462 166 F CB -0.389 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 -1.039 120.188 121.223 0.006 0.000 2.685 167 L HA 0.225 4.566 4.340 0.000 0.000 0.235 167 L C 0.537 177.354 176.870 -0.088 0.000 1.070 167 L CA 0.027 54.846 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 -0.053 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 0.187 4.527 4.340 0.000 0.000 0.278 168 L C 1.395 178.167 176.870 -0.163 0.000 1.106 168 L CA 0.087 54.828 54.840 -0.165 0.000 0.824 168 L CB 1.406 43.326 42.059 -0.232 0.000 1.142 168 L HN 0.140 nan 8.230 nan 0.000 0.443 169 R N 1.542 121.964 120.500 -0.131 0.000 2.090 169 R HA -0.124 4.216 4.340 0.000 0.000 0.228 169 R C 1.428 177.652 176.300 -0.126 0.000 1.110 169 R CA 1.292 57.329 56.100 -0.106 0.000 0.973 169 R CB 0.265 30.524 30.300 -0.069 0.000 0.869 169 R HN 0.645 nan 8.270 nan 0.000 0.440 170 E N -0.173 119.921 120.200 -0.178 0.000 2.347 170 E HA -0.117 4.233 4.350 0.000 0.000 0.196 170 E C 1.132 177.529 176.600 -0.338 0.000 1.008 170 E CA 0.605 56.891 56.400 -0.189 0.000 0.852 170 E CB 0.177 29.780 29.700 -0.162 0.000 0.783 170 E HN 0.207 nan 8.360 nan 0.000 0.505 171 L N 0.429 121.404 121.223 -0.412 0.000 2.416 171 L HA -0.016 4.324 4.340 0.000 0.000 0.216 171 L C 2.026 178.788 176.870 -0.180 0.000 1.098 171 L CA 0.777 55.397 54.840 -0.368 0.000 0.840 171 L CB -0.468 41.343 42.059 -0.413 0.000 0.981 171 L HN 0.139 nan 8.230 nan 0.000 0.462 172 Q N -0.853 118.864 119.800 -0.138 0.000 2.344 172 Q HA -0.288 4.052 4.340 0.000 0.000 0.212 172 Q C 1.207 177.178 176.000 -0.049 0.000 0.991 172 Q CA 1.974 57.727 55.803 -0.083 0.000 0.897 172 Q CB -0.562 28.142 28.738 -0.057 0.000 0.915 172 Q HN 0.443 nan 8.270 nan 0.000 0.438 173 D N 0.836 121.216 120.400 -0.033 0.000 2.347 173 D HA -0.008 4.632 4.640 0.000 0.000 0.215 173 D C 0.412 176.712 176.300 0.001 0.000 0.976 173 D CA 0.694 54.692 54.000 -0.003 0.000 0.884 173 D CB 0.299 41.112 40.800 0.021 0.000 0.915 173 D HN 0.341 nan 8.370 nan 0.000 0.526 174 K N -0.071 120.320 120.400 -0.015 0.000 2.646 174 K HA 0.222 4.542 4.320 0.000 0.000 0.206 174 K C -0.630 175.935 176.600 -0.057 0.000 1.069 174 K CA -0.091 56.189 56.287 -0.012 0.000 1.067 174 K CB 2.267 34.786 32.500 0.031 0.000 0.807 174 K HN -0.190 nan 8.250 nan 0.000 0.482 175 V N 2.723 122.594 119.914 -0.071 0.000 2.327 175 V HA 0.226 4.346 4.120 0.000 0.000 0.272 175 V C -2.417 173.653 176.094 -0.039 0.000 1.019 175 V CA -1.996 60.238 62.300 -0.110 0.000 0.814 175 V CB 0.666 32.381 31.823 -0.179 0.000 1.040 175 V HN 0.107 nan 8.190 nan 0.000 0.440 176 P HA 0.019 nan 4.420 nan 0.000 0.266 176 P C -0.223 177.082 177.300 0.008 0.000 1.186 176 P CA 0.207 63.324 63.100 0.028 0.000 0.767 176 P CB 0.356 32.105 31.700 0.081 0.000 0.820 177 Q N 1.982 121.775 119.800 -0.011 0.000 2.279 177 Q HA 0.448 4.788 4.340 0.000 0.000 0.256 177 Q C -1.002 174.850 176.000 -0.246 0.000 0.937 177 Q CA -0.815 54.951 55.803 -0.062 0.000 0.933 177 Q CB 0.529 29.255 28.738 -0.021 0.000 1.189 177 Q HN 0.158 nan 8.270 nan 0.000 0.417 178 L N 3.630 124.621 121.223 -0.388 0.000 2.375 178 L HA 0.511 4.851 4.340 0.000 0.000 0.268 178 L C -2.201 174.462 176.870 -0.344 0.000 1.058 178 L CA -2.456 51.989 54.840 -0.660 0.000 0.803 178 L CB 0.544 42.047 42.059 -0.927 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 0.617 177.986 177.300 0.114 0.000 1.205 179 P CA 0.694 63.748 63.100 -0.076 0.000 0.765 179 P CB 0.605 32.269 31.700 -0.061 0.000 0.828 180 G N 1.959 110.856 108.800 0.162 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 0.465 175.551 174.900 0.310 0.000 0.982 180 G CA -0.344 44.895 45.100 0.233 0.000 0.632 180 G HN 0.435 nan 8.290 nan 0.000 0.529 181 F N 2.123 122.038 119.950 -0.058 0.000 2.641 181 F HA 0.315 4.842 4.527 0.000 0.000 0.302 181 F C 2.209 177.838 175.800 -0.285 0.000 1.098 181 F CA 0.639 58.486 58.000 -0.256 0.000 1.318 181 F CB 0.356 39.145 39.000 -0.352 0.000 1.035 181 F HN 0.164 nan 8.300 nan 0.000 0.551 182 S N 0.836 116.580 115.700 0.073 0.000 2.359 182 S HA -0.254 4.216 4.470 0.000 0.000 0.223 182 S C 2.054 176.649 174.600 -0.007 0.000 1.039 182 S CA 1.879 60.110 58.200 0.052 0.000 1.042 182 S CB -0.865 62.406 63.200 0.119 0.000 0.915 182 S HN 0.730 nan 8.310 nan 0.000 0.439 183 W N 2.440 123.718 121.300 -0.036 0.000 2.350 183 W HA 0.084 4.744 4.660 0.000 0.000 0.289 183 W C 0.418 176.906 176.519 -0.051 0.000 1.215 183 W CA 0.063 57.378 57.345 -0.050 0.000 1.236 183 W CB -1.189 28.226 29.460 -0.076 0.000 1.130 183 W HN 0.145 nan 8.180 nan 0.000 0.541 184 I N 3.440 123.296 120.570 -1.190 0.000 2.683 184 I HA -0.043 4.127 4.170 0.000 0.000 0.286 184 I C 0.369 176.259 176.117 -0.379 0.000 1.175 184 I CA 0.724 61.413 61.300 -1.018 0.000 1.429 184 I CB 0.315 37.697 38.000 -1.030 0.000 1.371 184 I HN -0.098 nan 8.210 nan 0.000 0.569 185 K N 6.100 126.358 120.400 -0.237 0.000 2.604 185 K HA 0.521 4.841 4.320 0.000 0.000 0.247 185 K C -2.722 173.826 176.600 -0.086 0.000 0.956 185 K CA -1.902 54.318 56.287 -0.112 0.000 0.896 185 K CB 0.865 33.330 32.500 -0.057 0.000 1.131 185 K HN 0.144 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 -0.060 63.003 63.100 -0.060 0.000 0.767 186 P CB 0.182 31.846 31.700 -0.059 0.000 0.736 187 C N 4.327 123.593 119.300 -0.056 0.000 2.877 187 C HA 0.274 4.734 4.460 0.000 0.000 0.273 187 C C 1.343 176.303 174.990 -0.051 0.000 1.717 187 C CA -0.170 58.818 59.018 -0.049 0.000 1.786 187 C CB -1.077 26.635 27.740 -0.046 0.000 1.687 187 C HN 0.523 nan 8.230 nan 0.000 0.748 188 I N 3.756 124.292 120.570 -0.058 0.000 2.754 188 I HA 0.384 4.554 4.170 0.000 0.000 0.285 188 I C 0.308 176.388 176.117 -0.062 0.000 1.166 188 I CA 0.529 61.795 61.300 -0.056 0.000 1.417 188 I CB 0.249 38.215 38.000 -0.056 0.000 1.382 188 I HN 0.629 nan 8.210 nan 0.000 0.588 189 S N 3.467 119.138 115.700 -0.049 0.000 2.617 189 S HA 0.190 4.660 4.470 0.000 0.000 0.269 189 S C 1.233 175.801 174.600 -0.053 0.000 1.292 189 S CA -0.091 58.080 58.200 -0.048 0.000 1.010 189 S CB 1.221 64.405 63.200 -0.027 0.000 0.944 189 S HN 0.848 nan 8.310 nan 0.000 0.536 190 S N 1.269 116.936 115.700 -0.056 0.000 2.469 190 S HA -0.062 4.408 4.470 0.000 0.000 0.238 190 S C 1.618 176.206 174.600 -0.020 0.000 0.998 190 S CA 0.537 58.708 58.200 -0.049 0.000 0.957 190 S CB -0.853 62.331 63.200 -0.026 0.000 0.764 190 S HN 1.113 nan 8.310 nan 0.000 0.514 191 A N 0.891 123.705 122.820 -0.011 0.000 2.178 191 A HA 0.353 4.673 4.320 0.000 0.000 0.211 191 A C 1.860 179.445 177.584 0.001 0.000 1.157 191 A CA 0.526 52.562 52.037 -0.002 0.000 0.780 191 A CB -0.272 18.730 19.000 0.002 0.000 0.828 191 A HN 0.475 nan 8.150 nan 0.000 0.476 192 S N -0.373 115.321 115.700 -0.010 0.000 2.622 192 S HA 0.400 4.870 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 -0.139 58.061 58.200 -0.000 0.000 0.971 192 S CB -0.469 62.727 63.200 -0.006 0.000 0.782 192 S HN 0.545 nan 8.310 nan 0.000 0.468 193 I N 0.779 121.331 120.570 -0.029 0.000 2.569 193 I HA 0.508 4.678 4.170 0.000 0.000 0.290 193 I C -1.747 174.322 176.117 -0.081 0.000 1.088 193 I CA -0.765 60.491 61.300 -0.074 0.000 1.047 193 I CB 1.724 39.617 38.000 -0.179 0.000 1.237 193 I HN -0.200 nan 8.210 nan 0.000 0.421 194 V N 7.203 127.083 119.914 -0.057 0.000 2.656 194 V HA 0.462 4.582 4.120 0.000 0.000 0.307 194 V C -1.131 174.984 176.094 0.035 0.000 1.051 194 V CA -0.556 61.766 62.300 0.037 0.000 0.893 194 V CB 1.904 33.810 31.823 0.138 0.000 0.999 194 V HN 0.552 nan 8.190 nan 0.000 0.426 195 Y N 3.938 124.361 120.300 0.206 0.000 2.387 195 Y HA 0.733 5.283 4.550 0.000 0.000 0.330 195 Y C 0.173 176.230 175.900 0.261 0.000 1.133 195 Y CA -0.725 57.511 58.100 0.227 0.000 1.152 195 Y CB 1.685 40.238 38.460 0.154 0.000 1.215 195 Y HN 0.402 nan 8.280 nan 0.000 0.466 196 I N 1.318 122.101 120.570 0.355 0.000 2.548 196 I HA 0.435 4.605 4.170 0.000 0.000 0.287 196 I C 0.317 176.495 176.117 0.101 0.000 1.103 196 I CA -0.424 61.006 61.300 0.217 0.000 1.049 196 I CB 2.073 40.115 38.000 0.071 0.000 1.232 196 I HN 0.825 nan 8.210 nan 0.000 0.429 197 G N 5.132 113.990 108.800 0.097 0.000 2.184 197 G HA2 -0.177 3.783 3.960 0.000 0.000 0.206 197 G HA3 -0.177 3.783 3.960 0.000 0.000 0.206 197 G C 0.163 175.060 174.900 -0.004 0.000 0.995 197 G CA -0.679 44.427 45.100 0.011 0.000 0.651 197 G HN 0.461 nan 8.290 nan 0.000 0.511 198 L N 0.543 121.777 121.223 0.018 0.000 2.559 198 L HA 0.267 4.607 4.340 0.000 0.000 0.282 198 L C 1.723 178.544 176.870 -0.082 0.000 1.232 198 L CA 1.412 56.202 54.840 -0.084 0.000 0.885 198 L CB 0.387 42.336 42.059 -0.184 0.000 1.131 198 L HN 0.594 nan 8.230 nan 0.000 0.498 199 R N 0.824 121.241 120.500 -0.139 0.000 2.471 199 R HA 0.169 4.509 4.340 0.000 0.000 0.326 199 R C -0.683 175.544 176.300 -0.122 0.000 0.875 199 R CA -0.332 55.706 56.100 -0.104 0.000 1.102 199 R CB 0.339 30.592 30.300 -0.078 0.000 1.749 199 R HN 0.613 nan 8.270 nan 0.000 0.487 200 D N 1.235 121.532 120.400 -0.171 0.000 2.527 200 D HA 0.215 4.855 4.640 0.000 0.000 0.242 200 D C -1.419 174.847 176.300 -0.057 0.000 1.285 200 D CA -0.305 53.632 54.000 -0.106 0.000 0.886 200 D CB 1.690 42.423 40.800 -0.111 0.000 1.402 200 D HN 0.056 nan 8.370 nan 0.000 0.528 201 V N 2.194 122.065 119.914 -0.072 0.000 2.435 201 V HA 0.430 4.550 4.120 0.000 0.000 0.290 201 V C 0.338 176.413 176.094 -0.032 0.000 1.030 201 V CA -0.929 61.328 62.300 -0.073 0.000 0.881 201 V CB 1.673 33.417 31.823 -0.131 0.000 0.983 201 V HN 0.395 nan 8.190 nan 0.000 0.445 202 D N 5.284 125.674 120.400 -0.017 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 0.010 0.000 1.115 202 D CA -1.503 52.494 54.000 -0.005 0.000 0.917 202 D CB 1.493 42.292 40.800 -0.002 0.000 1.192 202 D HN 0.233 nan 8.370 nan 0.000 0.428 203 P HA -0.110 nan 4.420 nan 0.000 0.216 203 P C -1.471 175.885 177.300 0.093 0.000 1.153 203 P CA 1.604 64.725 63.100 0.035 0.000 0.858 203 P CB -0.496 31.205 31.700 0.001 0.000 0.789 204 P HA -0.143 nan 4.420 nan 0.000 0.216 204 P C 1.422 178.789 177.300 0.111 0.000 1.153 204 P CA 1.405 64.544 63.100 0.065 0.000 0.848 204 P CB -0.358 31.342 31.700 0.001 0.000 0.787 205 E N -1.609 118.617 120.200 0.042 0.000 2.077 205 E HA -0.245 4.105 4.350 0.000 0.000 0.193 205 E C 2.104 178.694 176.600 -0.016 0.000 0.989 205 E CA 0.814 57.203 56.400 -0.018 0.000 0.800 205 E CB -0.566 29.082 29.700 -0.087 0.000 0.746 205 E HN 0.432 nan 8.360 nan 0.000 0.452 206 H N -0.226 118.811 119.070 -0.055 0.000 2.387 206 H HA -0.141 4.415 4.556 0.000 0.000 0.299 206 H C 1.956 177.289 175.328 0.008 0.000 1.090 206 H CA 1.272 57.281 56.048 -0.065 0.000 1.332 206 H CB -0.084 29.650 29.762 -0.048 0.000 1.386 206 H HN 0.170 nan 8.280 nan 0.000 0.516 207 F N 1.073 121.045 119.950 0.037 0.000 2.134 207 F HA -0.139 4.388 4.527 0.000 0.000 0.299 207 F C 2.432 178.214 175.800 -0.030 0.000 1.097 207 F CA 1.195 59.198 58.000 0.006 0.000 1.264 207 F CB -0.437 38.572 39.000 0.015 0.000 1.001 207 F HN 0.047 nan 8.300 nan 0.000 0.479 208 I N -0.105 120.539 120.570 0.124 0.000 2.315 208 I HA -0.306 3.864 4.170 0.000 0.000 0.248 208 I C 2.282 178.431 176.117 0.054 0.000 1.117 208 I CA 1.071 62.456 61.300 0.141 0.000 1.404 208 I CB -0.489 37.602 38.000 0.151 0.000 1.071 208 I HN 0.190 nan 8.210 nan 0.000 0.419 209 L N 0.248 121.422 121.223 -0.082 0.000 2.056 209 L HA -0.185 4.155 4.340 0.000 0.000 0.207 209 L C 2.641 179.447 176.870 -0.108 0.000 1.078 209 L CA 1.173 55.962 54.840 -0.085 0.000 0.749 209 L CB -0.601 41.333 42.059 -0.209 0.000 0.901 209 L HN 0.177 nan 8.230 nan 0.000 0.433 210 K N -0.074 120.175 120.400 -0.252 0.000 2.031 210 K HA -0.135 4.185 4.320 0.000 0.000 0.205 210 K C 1.763 178.174 176.600 -0.315 0.000 1.049 210 K CA 1.077 57.203 56.287 -0.268 0.000 0.939 210 K CB -0.690 31.623 32.500 -0.313 0.000 0.717 210 K HN 0.360 nan 8.250 nan 0.000 0.438 211 N N 0.029 118.432 118.700 -0.495 0.000 2.149 211 N HA -0.168 4.572 4.740 0.000 0.000 0.188 211 N C 0.910 176.052 175.510 -0.612 0.000 1.019 211 N CA 1.149 53.800 53.050 -0.665 0.000 0.857 211 N CB 0.073 37.962 38.487 -0.996 0.000 0.997 211 N HN 0.214 nan 8.380 nan 0.000 0.426 212 Y N 0.216 120.409 120.300 -0.179 0.000 2.468 212 Y HA 0.161 4.711 4.550 0.000 0.000 0.268 212 Y C -0.110 175.732 175.900 -0.096 0.000 1.177 212 Y CA -0.311 57.719 58.100 -0.115 0.000 1.265 212 Y CB 0.359 38.764 38.460 -0.092 0.000 1.103 212 Y HN -0.026 nan 8.280 nan 0.000 0.522 213 D N 0.680 121.064 120.400 -0.026 0.000 2.723 213 D HA -0.204 4.436 4.640 0.000 0.000 0.236 213 D C -0.589 175.712 176.300 0.001 0.000 1.138 213 D CA 0.508 54.486 54.000 -0.037 0.000 0.676 213 D CB -1.064 39.707 40.800 -0.047 0.000 1.069 213 D HN 0.310 nan 8.370 nan 0.000 0.430 214 I N 0.909 121.508 120.570 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 -0.305 61.044 61.300 0.082 0.000 1.404 214 I CB 0.643 38.722 38.000 0.132 0.000 1.403 214 I HN -0.036 nan 8.210 nan 0.000 0.539 215 Q N 6.582 126.401 119.800 0.032 0.000 2.288 215 Q HA 0.319 4.659 4.340 0.000 0.000 0.254 215 Q C -0.956 175.056 176.000 0.021 0.000 0.932 215 Q CA -0.030 55.714 55.803 -0.097 0.000 0.902 215 Q CB 1.458 30.128 28.738 -0.115 0.000 1.203 215 Q HN 0.580 nan 8.270 nan 0.000 0.415 216 Y N -0.949 119.177 120.300 -0.290 0.000 2.609 216 Y HA 0.691 5.241 4.550 0.000 0.000 0.336 216 Y C -1.643 173.936 175.900 -0.535 0.000 1.129 216 Y CA -1.757 56.234 58.100 -0.182 0.000 1.040 216 Y CB 1.079 39.525 38.460 -0.024 0.000 1.310 216 Y HN 0.312 nan 8.280 nan 0.000 0.460 217 F N 2.143 122.239 119.950 0.243 0.000 2.610 217 F HA 0.539 5.066 4.527 0.000 0.000 0.355 217 F C 0.222 176.134 175.800 0.185 0.000 1.140 217 F CA -0.754 57.319 58.000 0.123 0.000 1.037 217 F CB 1.744 40.766 39.000 0.037 0.000 1.287 217 F HN 0.717 nan 8.300 nan 0.000 0.457 218 S N 2.459 118.367 115.700 0.347 0.000 2.617 218 S HA 0.205 4.675 4.470 0.000 0.000 0.259 218 S C 1.434 176.121 174.600 0.146 0.000 1.301 218 S CA -0.809 57.517 58.200 0.211 0.000 0.984 218 S CB 0.795 64.109 63.200 0.190 0.000 0.954 218 S HN 0.528 nan 8.310 nan 0.000 0.572 219 M N 0.574 120.222 119.600 0.079 0.000 2.202 219 M HA -0.100 4.380 4.480 0.000 0.000 0.262 219 M C 2.261 178.599 176.300 0.064 0.000 1.063 219 M CA 1.745 57.079 55.300 0.056 0.000 1.097 219 M CB -1.690 30.926 32.600 0.028 0.000 1.382 219 M HN 0.946 nan 8.290 nan 0.000 0.413 220 R N 0.543 121.084 120.500 0.070 0.000 2.096 220 R HA -0.155 4.185 4.340 0.000 0.000 0.235 220 R C 1.535 177.881 176.300 0.075 0.000 1.127 220 R CA 1.760 57.898 56.100 0.063 0.000 0.968 220 R CB -0.157 30.180 30.300 0.062 0.000 0.861 220 R HN 0.302 nan 8.270 nan 0.000 0.440 221 D N 0.541 121.008 120.400 0.112 0.000 2.144 221 D HA -0.121 4.519 4.640 0.000 0.000 0.200 221 D C 1.971 178.343 176.300 0.120 0.000 0.978 221 D CA 1.315 55.397 54.000 0.137 0.000 0.833 221 D CB -0.035 40.901 40.800 0.227 0.000 0.961 221 D HN 0.384 nan 8.370 nan 0.000 0.470 222 I N 1.311 121.942 120.570 0.101 0.000 2.394 222 I HA -0.198 3.972 4.170 0.000 0.000 0.251 222 I C 1.668 177.799 176.117 0.024 0.000 1.136 222 I CA 0.859 62.186 61.300 0.044 0.000 1.425 222 I CB -0.091 37.929 38.000 0.034 0.000 1.079 222 I HN -0.178 nan 8.210 nan 0.000 0.425 223 D N 0.689 121.109 120.400 0.034 0.000 2.264 223 D HA -0.096 4.544 4.640 0.000 0.000 0.208 223 D C 2.278 178.589 176.300 0.018 0.000 0.966 223 D CA 0.946 54.960 54.000 0.023 0.000 0.864 223 D CB -0.037 40.779 40.800 0.026 0.000 0.933 223 D HN 0.359 nan 8.370 nan 0.000 0.499 224 R N -0.461 120.055 120.500 0.026 0.000 2.146 224 R HA 0.223 4.563 4.340 0.000 0.000 0.206 224 R C 2.204 178.513 176.300 0.015 0.000 1.049 224 R CA 0.193 56.306 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 0.169 nan 8.270 nan 0.000 0.471 225 L N -0.614 120.619 121.223 0.018 0.000 2.357 225 L HA 0.290 4.630 4.340 0.000 0.000 0.211 225 L C 0.709 177.559 176.870 -0.034 0.000 1.075 225 L CA 0.302 55.142 54.840 -0.000 0.000 0.830 225 L CB 0.001 42.068 42.059 0.014 0.000 0.996 225 L HN 0.267 nan 8.230 nan 0.000 0.467 226 G N 0.554 109.329 108.800 -0.042 0.000 2.785 226 G HA2 -0.217 3.743 3.960 0.000 0.000 0.686 226 G HA3 -0.217 3.743 3.960 0.000 0.000 0.686 226 G C 0.096 174.926 174.900 -0.118 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 0.711 121.196 120.570 -0.141 0.000 2.300 227 I HA -0.201 3.969 4.170 0.000 0.000 0.252 227 I C 2.601 178.615 176.117 -0.171 0.000 1.119 227 I CA 2.853 64.061 61.300 -0.153 0.000 1.384 227 I CB -0.118 37.797 38.000 -0.142 0.000 1.062 227 I HN 0.766 nan 8.210 nan 0.000 0.426 228 Q N 0.354 119.995 119.800 -0.265 0.000 2.016 228 Q HA -0.286 4.054 4.340 0.000 0.000 0.200 228 Q C 2.293 178.265 176.000 -0.048 0.000 0.978 228 Q CA 2.028 57.744 55.803 -0.144 0.000 0.833 228 Q CB -0.189 28.433 28.738 -0.194 0.000 0.895 228 Q HN 0.396 nan 8.270 nan 0.000 0.427 229 K N -0.004 120.343 120.400 -0.090 0.000 2.147 229 K HA -0.078 4.242 4.320 0.000 0.000 0.205 229 K C 1.911 178.401 176.600 -0.183 0.000 1.049 229 K CA 1.128 57.364 56.287 -0.085 0.000 0.936 229 K CB -0.390 32.073 32.500 -0.061 0.000 0.722 229 K HN 0.087 nan 8.250 nan 0.000 0.446 230 V N 0.704 120.447 119.914 -0.285 0.000 2.343 230 V HA -0.237 3.883 4.120 0.000 0.000 0.247 230 V C 2.246 177.954 176.094 -0.644 0.000 1.051 230 V CA 1.677 63.593 62.300 -0.640 0.000 1.036 230 V CB -0.430 31.059 31.823 -0.556 0.000 0.654 230 V HN 0.358 nan 8.190 nan 0.000 0.451 231 M N -0.782 118.610 119.600 -0.345 0.000 2.254 231 M HA -0.060 4.420 4.480 0.000 0.000 0.265 231 M C 2.135 178.265 176.300 -0.283 0.000 1.066 231 M CA 1.234 56.306 55.300 -0.380 0.000 1.123 231 M CB -1.116 31.413 32.600 -0.118 0.000 1.388 231 M HN 0.441 nan 8.290 nan 0.000 0.425 232 E N 0.503 120.649 120.200 -0.091 0.000 2.038 232 E HA -0.188 4.163 4.350 0.000 0.000 0.195 232 E C 2.185 178.786 176.600 0.001 0.000 1.000 232 E CA 1.188 57.606 56.400 0.030 0.000 0.803 232 E CB -0.332 29.384 29.700 0.027 0.000 0.750 232 E HN 0.551 nan 8.360 nan 0.000 0.448 233 R N 0.408 120.861 120.500 -0.078 0.000 2.073 233 R HA -0.112 4.228 4.340 0.000 0.000 0.234 233 R C 2.819 179.135 176.300 0.028 0.000 1.134 233 R CA 1.920 58.025 56.100 0.008 0.000 0.952 233 R CB -0.889 29.465 30.300 0.091 0.000 0.850 233 R HN 0.309 nan 8.270 nan 0.000 0.433 234 T N -0.548 113.915 114.554 -0.151 0.000 2.759 234 T HA -0.150 4.200 4.350 0.000 0.000 0.269 234 T C 1.639 176.310 174.700 -0.047 0.000 1.042 234 T CA 1.205 63.261 62.100 -0.073 0.000 1.140 234 T CB -0.251 68.464 68.868 -0.255 0.000 0.864 234 T HN 0.061 nan 8.240 nan 0.000 0.455 235 F N 1.876 121.841 119.950 0.025 0.000 2.325 235 F HA 0.186 4.713 4.527 0.000 0.000 0.299 235 F C 2.401 178.216 175.800 0.025 0.000 1.090 235 F CA -0.139 57.872 58.000 0.018 0.000 1.392 235 F CB -0.753 38.246 39.000 -0.002 0.000 1.053 235 F HN 0.197 nan 8.300 nan 0.000 0.521 236 D N 0.089 120.603 120.400 0.191 0.000 2.097 236 D HA -0.123 4.517 4.640 0.000 0.000 0.195 236 D C 2.447 178.811 176.300 0.107 0.000 0.989 236 D CA 0.946 55.022 54.000 0.126 0.000 0.827 236 D CB -0.073 40.784 40.800 0.095 0.000 0.966 236 D HN 0.053 nan 8.370 nan 0.000 0.456 237 L N 0.714 122.003 121.223 0.110 0.000 1.994 237 L HA -0.127 4.213 4.340 0.000 0.000 0.208 237 L C 2.615 179.538 176.870 0.088 0.000 1.071 237 L CA 1.199 56.093 54.840 0.089 0.000 0.745 237 L CB -1.375 40.740 42.059 0.094 0.000 0.892 237 L HN 0.118 nan 8.230 nan 0.000 0.431 238 L N -0.439 120.856 121.223 0.121 0.000 2.034 238 L HA -0.072 4.268 4.340 0.000 0.000 0.203 238 L C 1.867 178.797 176.870 0.101 0.000 1.074 238 L CA 1.115 56.025 54.840 0.118 0.000 0.748 238 L CB -0.248 41.909 42.059 0.163 0.000 0.905 238 L HN 0.251 nan 8.230 nan 0.000 0.439 239 I N -3.636 117.007 120.570 0.122 0.000 3.877 239 I HA 0.339 4.509 4.170 0.000 0.000 0.332 239 I C 1.706 177.852 176.117 0.049 0.000 1.525 239 I CA 0.006 61.344 61.300 0.064 0.000 1.146 239 I CB -0.150 37.863 38.000 0.023 0.000 1.137 239 I HN 0.001 nan 8.210 nan 0.000 0.424 240 G N 2.684 111.523 108.800 0.065 0.000 2.418 240 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 240 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 240 G C 1.429 176.346 174.900 0.029 0.000 1.158 240 G CA 0.802 45.932 45.100 0.050 0.000 0.771 240 G HN 0.404 nan 8.290 nan 0.000 0.545 241 K N -0.309 120.106 120.400 0.025 0.000 2.379 241 K HA 0.242 4.563 4.320 0.000 0.000 0.194 241 K C 0.821 177.427 176.600 0.010 0.000 1.031 241 K CA 0.084 56.381 56.287 0.016 0.000 1.037 241 K CB 0.394 32.903 32.500 0.015 0.000 0.824 241 K HN 0.548 nan 8.250 nan 0.000 0.516 242 R N -0.901 119.604 120.500 0.010 0.000 2.687 242 R HA 0.234 4.574 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 -0.932 55.170 56.100 0.003 0.000 0.884 242 R CB 0.502 30.805 30.300 0.005 0.000 1.258 242 R HN -0.260 nan 8.270 nan 0.000 0.469 243 Q N 2.104 121.898 119.800 -0.011 0.000 2.352 243 Q HA 0.317 4.657 4.340 0.000 0.000 0.260 243 Q C -0.341 175.655 176.000 -0.006 0.000 0.976 243 Q CA 0.182 55.973 55.803 -0.021 0.000 0.881 243 Q CB 1.310 30.031 28.738 -0.029 0.000 1.235 243 Q HN 0.732 nan 8.270 nan 0.000 0.419 244 R N 0.062 120.560 120.500 -0.004 0.000 2.687 244 R HA 0.514 4.854 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 -1.893 54.215 56.100 0.013 0.000 0.884 244 R CB 0.060 30.369 30.300 0.016 0.000 1.258 244 R HN 0.213 nan 8.270 nan 0.000 0.469 245 P HA 0.023 nan 4.420 nan 0.000 0.263 245 P C -0.690 176.670 177.300 0.100 0.000 1.175 245 P CA 0.333 63.484 63.100 0.086 0.000 0.761 245 P CB 0.402 32.158 31.700 0.093 0.000 0.794 246 I N 2.819 123.472 120.570 0.138 0.000 2.441 246 I HA 0.297 4.467 4.170 0.000 0.000 0.295 246 I C 0.223 176.487 176.117 0.246 0.000 0.994 246 I CA -0.636 60.759 61.300 0.159 0.000 1.144 246 I CB 1.383 39.448 38.000 0.109 0.000 1.314 246 I HN 0.406 nan 8.210 nan 0.000 0.445 247 H N 6.075 125.251 119.070 0.176 0.000 2.587 247 H HA 0.478 5.034 4.556 0.000 0.000 0.325 247 H C -1.401 174.015 175.328 0.147 0.000 1.012 247 H CA -0.676 55.503 56.048 0.219 0.000 1.213 247 H CB 1.384 31.299 29.762 0.256 0.000 1.431 247 H HN 0.404 nan 8.280 nan 0.000 0.492 248 L N 4.703 125.844 121.223 -0.137 0.000 2.262 248 L HA 0.395 4.735 4.340 0.000 0.000 0.288 248 L C -0.598 176.223 176.870 -0.080 0.000 1.035 248 L CA 0.033 54.855 54.840 -0.029 0.000 0.820 248 L CB 1.128 43.185 42.059 -0.002 0.000 1.204 248 L HN 0.557 nan 8.230 nan 0.000 0.424 249 S N 5.295 120.980 115.700 -0.026 0.000 2.423 249 S HA 0.461 4.931 4.470 0.000 0.000 0.317 249 S C -0.906 173.541 174.600 -0.254 0.000 1.065 249 S CA -0.384 57.721 58.200 -0.158 0.000 1.111 249 S CB -0.127 62.802 63.200 -0.451 0.000 0.968 249 S HN 0.430 nan 8.310 nan 0.000 0.474 250 F N 4.622 124.418 119.950 -0.256 0.000 2.388 250 F HA 0.390 4.917 4.527 0.000 0.000 0.358 250 F C -0.013 175.627 175.800 -0.267 0.000 1.122 250 F CA -1.160 56.708 58.000 -0.219 0.000 1.056 250 F CB 0.972 39.895 39.000 -0.129 0.000 1.155 250 F HN 0.422 nan 8.300 nan 0.000 0.461 251 D N 5.529 125.798 120.400 -0.218 0.000 2.274 251 D HA 0.078 4.718 4.640 0.000 0.000 0.239 251 D C 1.184 177.554 176.300 0.115 0.000 1.104 251 D CA -0.120 53.806 54.000 -0.124 0.000 0.840 251 D CB 1.157 41.926 40.800 -0.051 0.000 1.100 251 D HN 0.633 nan 8.370 nan 0.000 0.477 252 I N 3.500 124.213 120.570 0.238 0.000 2.399 252 I HA -0.275 3.895 4.170 0.000 0.000 0.254 252 I C 1.315 177.623 176.117 0.319 0.000 1.146 252 I CA 1.379 62.903 61.300 0.373 0.000 1.412 252 I CB -0.090 38.073 38.000 0.272 0.000 1.076 252 I HN 0.427 nan 8.210 nan 0.000 0.432 253 D N -0.013 120.508 120.400 0.202 0.000 2.378 253 D HA -0.017 4.623 4.640 0.000 0.000 0.227 253 D C 1.878 178.248 176.300 0.115 0.000 1.012 253 D CA 0.848 54.962 54.000 0.189 0.000 0.905 253 D CB -0.483 40.446 40.800 0.214 0.000 0.895 253 D HN 0.334 nan 8.370 nan 0.000 0.532 254 A N -0.312 122.518 122.820 0.017 0.000 2.014 254 A HA 0.084 4.404 4.320 0.000 0.000 0.218 254 A C 0.554 178.066 177.584 -0.121 0.000 1.163 254 A CA 0.189 52.130 52.037 -0.161 0.000 0.652 254 A CB -0.558 18.150 19.000 -0.487 0.000 0.808 254 A HN 0.174 nan 8.150 nan 0.000 0.449 255 F N 0.711 120.739 119.950 0.130 0.000 2.382 255 F HA 0.232 4.759 4.527 0.000 0.000 0.331 255 F C 0.890 176.750 175.800 0.100 0.000 1.121 255 F CA -1.288 56.794 58.000 0.136 0.000 1.183 255 F CB 0.386 39.489 39.000 0.172 0.000 1.207 255 F HN 0.125 nan 8.300 nan 0.000 0.555 256 D N 2.825 123.417 120.400 0.321 0.000 2.423 256 D HA -0.003 4.637 4.640 0.000 0.000 0.238 256 D C -1.778 174.628 176.300 0.176 0.000 1.142 256 D CA -1.030 53.085 54.000 0.191 0.000 0.884 256 D CB 1.517 42.411 40.800 0.157 0.000 1.199 256 D HN 0.188 nan 8.370 nan 0.000 0.438 257 P HA -0.124 nan 4.420 nan 0.000 0.221 257 P C 1.234 178.589 177.300 0.091 0.000 1.145 257 P CA 1.462 64.629 63.100 0.112 0.000 0.795 257 P CB 0.049 31.804 31.700 0.091 0.000 0.775 258 T N -3.805 110.799 114.554 0.083 0.000 2.951 258 T HA -0.056 4.294 4.350 0.000 0.000 0.268 258 T C 1.552 176.283 174.700 0.051 0.000 1.073 258 T CA 0.832 62.967 62.100 0.059 0.000 1.134 258 T CB -0.728 68.171 68.868 0.051 0.000 0.884 258 T HN -0.110 nan 8.240 nan 0.000 0.479 259 L N 0.921 122.187 121.223 0.073 0.000 2.249 259 L HA 0.524 4.864 4.340 0.000 0.000 0.207 259 L C 1.612 178.495 176.870 0.021 0.000 1.090 259 L CA 0.339 55.198 54.840 0.031 0.000 0.802 259 L CB -0.855 41.222 42.059 0.031 0.000 0.947 259 L HN 0.497 nan 8.230 nan 0.000 0.453 260 A N -0.949 121.925 122.820 0.090 0.000 3.030 260 A HA 0.566 4.886 4.320 0.000 0.000 0.335 260 A C -1.843 175.806 177.584 0.108 0.000 1.089 260 A CA -0.730 51.370 52.037 0.105 0.000 0.807 260 A CB 0.322 19.441 19.000 0.197 0.000 1.099 260 A HN 0.037 nan 8.150 nan 0.000 0.474 261 P HA -0.075 nan 4.420 nan 0.000 0.216 261 P C 0.970 178.315 177.300 0.074 0.000 1.153 261 P CA 1.500 64.642 63.100 0.070 0.000 0.844 261 P CB 0.256 31.985 31.700 0.049 0.000 0.787 262 A N -0.227 122.635 122.820 0.070 0.000 3.030 262 A HA 0.323 4.643 4.320 0.000 0.000 0.273 262 A C 0.277 177.915 177.584 0.089 0.000 1.841 262 A CA 0.806 52.886 52.037 0.072 0.000 1.479 262 A CB -1.435 17.602 19.000 0.062 0.000 1.048 262 A HN 0.111 nan 8.150 nan 0.000 0.612 263 T N -0.638 113.973 114.554 0.096 0.000 2.885 263 T HA 0.487 4.837 4.350 0.000 0.000 0.322 263 T C 1.332 176.097 174.700 0.107 0.000 1.387 263 T CA 0.197 62.364 62.100 0.110 0.000 1.041 263 T CB 1.247 70.196 68.868 0.134 0.000 1.287 263 T HN 0.564 nan 8.240 nan 0.000 0.491 264 G N 1.260 110.129 108.800 0.115 0.000 2.418 264 G HA2 0.021 3.981 3.960 0.000 0.000 0.217 264 G HA3 0.021 3.981 3.960 0.000 0.000 0.217 264 G C 0.697 175.666 174.900 0.114 0.000 1.158 264 G CA 1.412 46.581 45.100 0.114 0.000 0.771 264 G HN 1.022 nan 8.290 nan 0.000 0.545 265 T N -0.439 114.191 114.554 0.126 0.000 3.317 265 T HA 0.582 4.932 4.350 0.000 0.000 0.361 265 T C -3.055 171.764 174.700 0.199 0.000 1.499 265 T CA -1.808 60.371 62.100 0.133 0.000 1.529 265 T CB 2.256 71.150 68.868 0.043 0.000 0.997 265 T HN -0.072 nan 8.240 nan 0.000 0.624 266 P HA 0.452 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 -0.515 62.667 63.100 0.137 0.000 0.780 266 P CB 0.935 32.698 31.700 0.105 0.000 0.901 267 V N 2.947 122.918 119.914 0.094 0.000 2.559 267 V HA 0.131 4.251 4.120 0.000 0.000 0.289 267 V C 0.326 176.444 176.094 0.040 0.000 1.036 267 V CA -0.929 61.402 62.300 0.052 0.000 0.887 267 V CB 1.566 33.383 31.823 -0.010 0.000 1.022 267 V HN 0.528 nan 8.190 nan 0.000 0.442 268 V N 1.941 121.881 119.914 0.043 0.000 3.209 268 V HA 0.608 4.728 4.120 0.000 0.000 0.305 268 V C 1.303 177.416 176.094 0.033 0.000 1.127 268 V CA 1.015 63.341 62.300 0.043 0.000 1.235 268 V CB 0.378 32.224 31.823 0.038 0.000 0.987 268 V HN 2.118 nan 8.190 nan 0.000 0.499 269 G N 1.460 110.285 108.800 0.041 0.000 2.149 269 G HA2 0.004 3.965 3.960 0.000 0.000 0.235 269 G HA3 0.004 3.965 3.960 0.000 0.000 0.235 269 G C 0.466 175.388 174.900 0.038 0.000 1.018 269 G CA 0.181 45.302 45.100 0.036 0.000 0.728 269 G HN 1.856 nan 8.290 nan 0.000 0.508 270 G N -1.132 107.703 108.800 0.058 0.000 2.525 270 G HA2 0.647 4.607 3.960 0.000 0.000 0.287 270 G HA3 0.647 4.607 3.960 0.000 0.000 0.287 270 G C 0.631 175.583 174.900 0.086 0.000 1.350 270 G CA -0.933 44.204 45.100 0.061 0.000 1.039 270 G HN 0.653 nan 8.290 nan 0.000 0.513 271 L N -0.422 120.845 121.223 0.073 0.000 2.483 271 L HA 0.150 4.490 4.340 0.000 0.000 0.275 271 L C 1.300 178.320 176.870 0.251 0.000 1.220 271 L CA 0.064 54.961 54.840 0.095 0.000 0.833 271 L CB 0.583 42.611 42.059 -0.052 0.000 1.102 271 L HN 0.395 nan 8.230 nan 0.000 0.490 272 T N -0.080 114.613 114.554 0.232 0.000 2.874 272 T HA 0.076 4.426 4.350 0.000 0.000 0.281 272 T C 0.650 175.583 174.700 0.388 0.000 0.994 272 T CA -0.152 62.106 62.100 0.264 0.000 1.015 272 T CB 0.662 69.634 68.868 0.172 0.000 1.028 272 T HN 0.478 nan 8.240 nan 0.000 0.523 273 Y N 2.515 122.937 120.300 0.203 0.000 2.181 273 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 273 Y C 2.501 178.522 175.900 0.202 0.000 1.146 273 Y CA 1.600 59.785 58.100 0.141 0.000 1.164 273 Y CB 0.073 38.531 38.460 -0.004 0.000 0.982 273 Y HN 0.524 nan 8.280 nan 0.000 0.515 274 R N 0.181 120.838 120.500 0.262 0.000 2.066 274 R HA -0.153 4.187 4.340 0.000 0.000 0.232 274 R C 2.132 178.524 176.300 0.153 0.000 1.131 274 R CA 1.830 58.037 56.100 0.178 0.000 0.955 274 R CB -0.366 30.039 30.300 0.176 0.000 0.851 274 R HN 0.504 nan 8.270 nan 0.000 0.432 275 E N -0.218 120.080 120.200 0.163 0.000 2.077 275 E HA -0.136 4.215 4.350 0.000 0.000 0.193 275 E C 2.098 178.811 176.600 0.188 0.000 0.989 275 E CA 1.127 57.619 56.400 0.153 0.000 0.800 275 E CB -0.235 29.525 29.700 0.099 0.000 0.746 275 E HN 0.466 nan 8.360 nan 0.000 0.452 276 G N 0.938 109.888 108.800 0.250 0.000 2.446 276 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 276 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 276 G C 1.524 176.536 174.900 0.186 0.000 1.168 276 G CA 0.914 46.192 45.100 0.297 0.000 0.771 276 G HN 0.085 nan 8.290 nan 0.000 0.551 277 M N -1.009 118.611 119.600 0.033 0.000 2.229 277 M HA 0.116 4.596 4.480 0.000 0.000 0.264 277 M C 2.126 178.448 176.300 0.037 0.000 1.063 277 M CA 0.822 56.087 55.300 -0.058 0.000 1.114 277 M CB -0.432 32.056 32.600 -0.187 0.000 1.387 277 M HN 0.376 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 -0.184 4.366 4.550 0.000 0.000 0.288 278 Y C 1.864 177.786 175.900 0.037 0.000 1.136 278 Y CA 1.815 59.930 58.100 0.024 0.000 1.147 278 Y CB -0.214 38.260 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 0.144 0.000 2.127 279 I HA -0.392 3.778 4.170 0.000 0.000 0.241 279 I C 2.677 178.815 176.117 0.034 0.000 1.075 279 I CA 1.412 62.761 61.300 0.083 0.000 1.334 279 I CB -0.849 37.223 38.000 0.120 0.000 1.040 279 I HN 0.315 nan 8.210 nan 0.000 0.405 280 A N 0.471 123.315 122.820 0.040 0.000 1.883 280 A HA -0.255 4.065 4.320 0.000 0.000 0.217 280 A C 2.210 179.766 177.584 -0.047 0.000 1.186 280 A CA 1.958 53.989 52.037 -0.011 0.000 0.624 280 A CB -0.717 18.245 19.000 -0.063 0.000 0.822 280 A HN 0.476 nan 8.150 nan 0.000 0.444 281 E N -0.902 119.242 120.200 -0.094 0.000 2.085 281 E HA -0.238 4.113 4.350 0.000 0.000 0.194 281 E C 2.078 178.621 176.600 -0.096 0.000 0.994 281 E CA 1.366 57.701 56.400 -0.108 0.000 0.801 281 E CB -0.136 29.465 29.700 -0.164 0.000 0.743 281 E HN 0.620 nan 8.360 nan 0.000 0.453 282 E N 0.815 120.904 120.200 -0.185 0.000 2.110 282 E HA -0.122 4.228 4.350 0.000 0.000 0.193 282 E C 1.824 178.476 176.600 0.087 0.000 0.988 282 E CA 0.748 57.104 56.400 -0.073 0.000 0.804 282 E CB -0.057 29.605 29.700 -0.064 0.000 0.745 282 E HN 0.250 nan 8.360 nan 0.000 0.458 283 I N -0.392 120.261 120.570 0.139 0.000 2.252 283 I HA -0.262 3.908 4.170 0.000 0.000 0.245 283 I C 2.241 178.322 176.117 -0.060 0.000 1.102 283 I CA 1.417 62.793 61.300 0.127 0.000 1.385 283 I CB -0.273 37.801 38.000 0.123 0.000 1.064 283 I HN 0.260 nan 8.210 nan 0.000 0.414 284 H N 1.456 120.442 119.070 -0.140 0.000 2.387 284 H HA -0.142 4.414 4.556 0.000 0.000 0.299 284 H C 1.947 177.186 175.328 -0.147 0.000 1.090 284 H CA 1.760 57.709 56.048 -0.166 0.000 1.332 284 H CB -0.028 29.648 29.762 -0.144 0.000 1.386 284 H HN 0.197 nan 8.280 nan 0.000 0.516 285 N N -0.279 118.328 118.700 -0.154 0.000 2.443 285 N HA -0.122 4.618 4.740 0.000 0.000 0.184 285 N C 1.780 177.119 175.510 -0.285 0.000 1.037 285 N CA 1.470 54.397 53.050 -0.205 0.000 0.896 285 N CB -0.341 38.084 38.487 -0.102 0.000 0.959 285 N HN 0.695 nan 8.380 nan 0.000 0.442 286 T N -2.894 111.450 114.554 -0.350 0.000 2.951 286 T HA 0.068 4.418 4.350 0.000 0.000 0.268 286 T C 1.538 176.054 174.700 -0.307 0.000 1.073 286 T CA 1.086 62.948 62.100 -0.396 0.000 1.134 286 T CB -0.242 68.294 68.868 -0.552 0.000 0.884 286 T HN 0.252 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 0.495 175.254 174.900 -0.235 0.000 0.997 287 G CA 0.549 45.464 45.100 -0.309 0.000 0.708 287 G HN 0.615 nan 8.290 nan 0.000 0.520 288 L N -0.702 120.401 121.223 -0.201 0.000 2.808 288 L HA 0.429 4.769 4.340 0.000 0.000 0.246 288 L C 1.017 177.851 176.870 -0.059 0.000 1.153 288 L CA -0.694 54.075 54.840 -0.119 0.000 0.956 288 L CB 0.404 42.401 42.059 -0.103 0.000 1.270 288 L HN 0.224 nan 8.230 nan 0.000 0.528 289 L N -0.059 121.108 121.223 -0.093 0.000 2.477 289 L HA 0.062 4.402 4.340 0.000 0.000 0.272 289 L C 0.986 177.885 176.870 0.050 0.000 1.157 289 L CA 1.007 55.819 54.840 -0.048 0.000 0.889 289 L CB 0.994 42.944 42.059 -0.182 0.000 1.158 289 L HN -0.006 nan 8.230 nan 0.000 0.473 290 S N 3.174 118.951 115.700 0.128 0.000 2.524 290 S HA 0.615 5.085 4.470 0.000 0.000 0.222 290 S C 0.105 174.697 174.600 -0.015 0.000 1.040 290 S CA 0.296 58.592 58.200 0.161 0.000 0.915 290 S CB 0.482 63.904 63.200 0.370 0.000 0.831 290 S HN 0.834 nan 8.310 nan 0.000 0.492 291 A N 0.982 123.782 122.820 -0.033 0.000 2.589 291 A HA 0.771 5.091 4.320 0.000 0.000 0.296 291 A C -1.817 175.590 177.584 -0.295 0.000 1.062 291 A CA -0.527 51.400 52.037 -0.183 0.000 0.686 291 A CB 1.166 19.984 19.000 -0.303 0.000 1.282 291 A HN 0.285 nan 8.150 nan 0.000 0.404 292 L N 1.431 122.540 121.223 -0.189 0.000 2.431 292 L HA 0.699 5.039 4.340 0.000 0.000 0.266 292 L C -1.831 174.988 176.870 -0.086 0.000 0.978 292 L CA -0.563 54.179 54.840 -0.163 0.000 0.822 292 L CB 2.156 44.207 42.059 -0.014 0.000 1.310 292 L HN 0.715 nan 8.230 nan 0.000 0.409 293 D N 5.568 125.927 120.400 -0.067 0.000 2.375 293 D HA 0.383 5.024 4.640 0.000 0.000 0.247 293 D C -1.175 175.129 176.300 0.008 0.000 1.061 293 D CA -0.212 53.793 54.000 0.009 0.000 0.834 293 D CB 3.100 43.937 40.800 0.061 0.000 1.247 293 D HN 0.222 nan 8.370 nan 0.000 0.489 294 L N 3.464 124.696 121.223 0.014 0.000 2.345 294 L HA 0.395 4.735 4.340 0.000 0.000 0.274 294 L C -0.629 176.242 176.870 0.002 0.000 0.999 294 L CA -0.707 54.146 54.840 0.022 0.000 0.849 294 L CB 0.857 42.925 42.059 0.016 0.000 1.220 294 L HN 0.272 nan 8.230 nan 0.000 0.422 295 V N 2.049 121.928 119.914 -0.058 0.000 3.155 295 V HA 0.731 4.852 4.120 0.000 0.000 0.313 295 V C 0.228 176.313 176.094 -0.015 0.000 1.162 295 V CA -0.604 61.656 62.300 -0.068 0.000 1.048 295 V CB 2.031 33.728 31.823 -0.211 0.000 1.092 295 V HN 0.709 nan 8.190 nan 0.000 0.447 296 E N -1.257 118.966 120.200 0.038 0.000 3.628 296 E HA -0.152 4.198 4.350 0.000 0.000 0.309 296 E C 0.011 176.669 176.600 0.098 0.000 0.839 296 E CA 0.981 57.433 56.400 0.087 0.000 1.123 296 E CB -1.765 27.990 29.700 0.092 0.000 1.568 296 E HN 0.754 nan 8.360 nan 0.000 0.440 297 V N 2.345 122.312 119.914 0.089 0.000 2.415 297 V HA 0.126 4.246 4.120 0.000 0.000 0.267 297 V C 0.703 176.851 176.094 0.090 0.000 1.042 297 V CA -0.090 62.265 62.300 0.092 0.000 1.000 297 V CB 0.891 32.763 31.823 0.083 0.000 1.015 297 V HN 0.130 nan 8.190 nan 0.000 0.478 298 N N 7.604 126.358 118.700 0.090 0.000 2.564 298 N HA 0.355 5.095 4.740 0.000 0.000 0.248 298 N C -1.959 173.602 175.510 0.085 0.000 0.986 298 N CA -2.095 51.009 53.050 0.090 0.000 0.921 298 N CB 2.390 40.926 38.487 0.082 0.000 1.136 298 N HN 0.167 nan 8.380 nan 0.000 0.509 299 P HA -0.137 nan 4.420 nan 0.000 0.215 299 P C 0.916 178.249 177.300 0.055 0.000 1.153 299 P CA 1.429 64.568 63.100 0.066 0.000 0.853 299 P CB 0.384 32.120 31.700 0.061 0.000 0.788 300 Q N -0.767 119.076 119.800 0.072 0.000 2.226 300 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 300 Q C 1.808 177.837 176.000 0.048 0.000 0.975 300 Q CA 0.930 56.767 55.803 0.057 0.000 0.866 300 Q CB -0.616 28.170 28.738 0.080 0.000 0.915 300 Q HN 0.358 nan 8.270 nan 0.000 0.440 301 L N 0.532 121.787 121.223 0.055 0.000 2.599 301 L HA 0.126 4.467 4.340 0.000 0.000 0.230 301 L C 0.771 177.668 176.870 0.046 0.000 1.141 301 L CA -0.607 54.264 54.840 0.050 0.000 0.877 301 L CB -0.172 41.922 42.059 0.059 0.000 1.009 301 L HN 0.024 nan 8.230 nan 0.000 0.447 302 A N -0.524 122.321 122.820 0.041 0.000 2.354 302 A HA 0.272 4.592 4.320 0.000 0.000 0.269 302 A C 1.265 178.865 177.584 0.026 0.000 1.109 302 A CA -0.200 51.858 52.037 0.034 0.000 0.800 302 A CB 0.546 19.564 19.000 0.030 0.000 1.045 302 A HN 0.128 nan 8.150 nan 0.000 0.489 303 T N 1.100 115.668 114.554 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 1.708 63.820 62.100 0.020 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 -0.300 115.407 115.700 0.012 0.000 2.685 304 S HA 0.481 4.951 4.470 0.000 0.000 0.282 304 S C 0.268 174.871 174.600 0.005 0.000 1.159 304 S CA -0.923 57.282 58.200 0.007 0.000 0.833 304 S CB 1.732 64.935 63.200 0.005 0.000 1.151 304 S HN -0.020 nan 8.310 nan 0.000 0.485 305 E N 1.281 121.482 120.200 0.001 0.000 2.077 305 E HA -0.129 4.221 4.350 0.000 0.000 0.193 305 E C 1.786 178.385 176.600 -0.001 0.000 0.989 305 E CA 1.853 58.252 56.400 -0.002 0.000 0.800 305 E CB -0.491 29.205 29.700 -0.005 0.000 0.746 305 E HN 0.880 nan 8.360 nan 0.000 0.452 306 E N 1.602 121.800 120.200 -0.002 0.000 2.077 306 E HA -0.202 4.148 4.350 0.000 0.000 0.193 306 E C 1.784 178.383 176.600 -0.002 0.000 0.989 306 E CA 1.450 57.848 56.400 -0.005 0.000 0.800 306 E CB -0.368 29.328 29.700 -0.007 0.000 0.746 306 E HN 0.288 nan 8.360 nan 0.000 0.452 307 E N 0.687 120.889 120.200 0.004 0.000 2.085 307 E HA -0.225 4.126 4.350 0.000 0.000 0.194 307 E C 2.190 178.799 176.600 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 0.465 nan 8.360 nan 0.000 0.453 308 A N 1.669 124.498 122.820 0.015 0.000 1.877 308 A HA -0.243 4.077 4.320 0.000 0.000 0.216 308 A C 2.075 179.668 177.584 0.014 0.000 1.186 308 A CA 1.807 53.856 52.037 0.020 0.000 0.620 308 A CB -0.401 18.608 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 -0.111 4.209 4.320 0.000 0.000 0.206 309 K C 2.027 178.625 176.600 -0.004 0.000 1.049 309 K CA 1.713 58.000 56.287 0.000 0.000 0.933 309 K CB -0.269 32.228 32.500 -0.006 0.000 0.717 309 K HN 0.489 nan 8.250 nan 0.000 0.442 310 T N 0.231 114.780 114.554 -0.007 0.000 2.684 310 T HA -0.135 4.215 4.350 0.000 0.000 0.267 310 T C 1.723 176.413 174.700 -0.015 0.000 1.036 310 T CA 1.976 64.065 62.100 -0.018 0.000 1.148 310 T CB -0.471 68.385 68.868 -0.020 0.000 0.863 310 T HN 0.355 nan 8.240 nan 0.000 0.436 311 T N 2.178 116.734 114.554 0.003 0.000 2.708 311 T HA -0.052 4.298 4.350 0.000 0.000 0.266 311 T C 2.427 177.136 174.700 0.015 0.000 1.037 311 T CA 1.217 63.327 62.100 0.017 0.000 1.146 311 T CB -0.677 68.219 68.868 0.047 0.000 0.865 311 T HN 0.435 nan 8.240 nan 0.000 0.435 312 A N 2.587 125.417 122.820 0.018 0.000 1.908 312 A HA -0.201 4.119 4.320 0.000 0.000 0.218 312 A C 2.288 179.875 177.584 0.005 0.000 1.181 312 A CA 1.659 53.707 52.037 0.018 0.000 0.627 312 A CB -0.690 18.321 19.000 0.018 0.000 0.818 312 A HN 0.404 nan 8.150 nan 0.000 0.445 313 N N -0.327 118.371 118.700 -0.003 0.000 2.166 313 N HA -0.124 4.616 4.740 0.000 0.000 0.186 313 N C 1.590 177.096 175.510 -0.007 0.000 1.019 313 N CA 1.413 54.459 53.050 -0.005 0.000 0.856 313 N CB -0.540 37.940 38.487 -0.011 0.000 0.993 313 N HN 0.403 nan 8.380 nan 0.000 0.426 314 L N 1.367 122.573 121.223 -0.029 0.000 2.046 314 L HA -0.042 4.298 4.340 0.000 0.000 0.208 314 L C 2.117 178.935 176.870 -0.086 0.000 1.077 314 L CA 1.452 56.240 54.840 -0.086 0.000 0.747 314 L CB -1.023 40.918 42.059 -0.196 0.000 0.896 314 L HN 0.116 nan 8.230 nan 0.000 0.432 315 A N -1.123 121.677 122.820 -0.033 0.000 1.865 315 A HA -0.172 4.148 4.320 0.000 0.000 0.217 315 A C 2.279 179.836 177.584 -0.046 0.000 1.191 315 A CA 2.150 54.172 52.037 -0.025 0.000 0.623 315 A CB -1.184 17.823 19.000 0.013 0.000 0.826 315 A HN 0.289 nan 8.150 nan 0.000 0.444 316 V N 0.739 120.641 119.914 -0.021 0.000 2.332 316 V HA -0.283 3.837 4.120 0.000 0.000 0.248 316 V C 2.201 178.284 176.094 -0.017 0.000 1.055 316 V CA 2.417 64.711 62.300 -0.011 0.000 1.038 316 V CB -0.935 30.888 31.823 -0.000 0.000 0.651 316 V HN 0.510 nan 8.190 nan 0.000 0.450 317 D N -0.070 120.316 120.400 -0.023 0.000 2.097 317 D HA -0.138 4.503 4.640 0.000 0.000 0.195 317 D C 2.181 178.432 176.300 -0.082 0.000 0.989 317 D CA 1.301 55.286 54.000 -0.025 0.000 0.827 317 D CB -0.485 40.324 40.800 0.015 0.000 0.966 317 D HN 0.297 nan 8.370 nan 0.000 0.456 318 V N 1.104 120.933 119.914 -0.142 0.000 2.287 318 V HA -0.242 3.878 4.120 0.000 0.000 0.248 318 V C 2.474 178.464 176.094 -0.174 0.000 1.053 318 V CA 1.306 63.461 62.300 -0.243 0.000 1.027 318 V CB -0.396 31.116 31.823 -0.517 0.000 0.646 318 V HN 0.205 nan 8.190 nan 0.000 0.447 319 I N 0.247 120.762 120.570 -0.093 0.000 2.202 319 I HA -0.209 3.961 4.170 0.000 0.000 0.242 319 I C 2.699 178.904 176.117 0.147 0.000 1.091 319 I CA 1.474 62.801 61.300 0.044 0.000 1.368 319 I CB -0.725 37.324 38.000 0.082 0.000 1.058 319 I HN 0.279 nan 8.210 nan 0.000 0.410 320 A N -0.097 122.769 122.820 0.076 0.000 1.883 320 A HA -0.257 4.063 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 2.360 54.444 52.037 0.079 0.000 0.624 320 A CB -0.912 18.104 19.000 0.027 0.000 0.822 320 A HN 0.379 nan 8.150 nan 0.000 0.444 321 S N -0.601 115.078 115.700 -0.034 0.000 2.419 321 S HA -0.085 4.385 4.470 0.000 0.000 0.233 321 S C 2.036 176.556 174.600 -0.133 0.000 1.016 321 S CA 1.511 59.657 58.200 -0.090 0.000 0.974 321 S CB -0.345 62.801 63.200 -0.090 0.000 0.786 321 S HN 0.564 nan 8.310 nan 0.000 0.492 322 S N 0.017 115.638 115.700 -0.133 0.000 2.489 322 S HA 0.180 4.650 4.470 0.000 0.000 0.228 322 S C 0.594 174.958 174.600 -0.393 0.000 0.995 322 S CA 0.452 58.500 58.200 -0.254 0.000 0.934 322 S CB -0.180 62.812 63.200 -0.346 0.000 0.771 322 S HN 0.595 nan 8.310 nan 0.000 0.522 323 F N 0.429 120.352 119.950 -0.045 0.000 2.639 323 F HA 0.420 4.947 4.527 0.000 0.000 0.302 323 F C 1.610 177.233 175.800 -0.295 0.000 1.097 323 F CA 0.062 58.065 58.000 0.006 0.000 1.294 323 F CB 0.791 39.810 39.000 0.032 0.000 1.027 323 F HN 0.252 nan 8.300 nan 0.000 0.550 324 G N -0.360 108.012 108.800 -0.713 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 0.268 174.956 174.900 -0.354 0.000 1.008 324 G CA -0.518 44.060 45.100 -0.870 0.000 0.731 324 G HN 0.233 nan 8.290 nan 0.000 0.478 325 Q N 1.369 121.057 119.800 -0.187 0.000 2.315 325 Q HA 0.482 4.823 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 1.065 56.814 55.803 -0.091 0.000 0.920 325 Q CB 0.343 29.056 28.738 -0.042 0.000 1.214 325 Q HN 0.226 nan 8.270 nan 0.000 0.392 326 T N 3.625 118.153 114.554 -0.045 0.000 2.907 326 T HA 0.360 4.710 4.350 0.000 0.000 0.292 326 T C 0.296 175.003 174.700 0.011 0.000 1.043 326 T CA -0.708 61.380 62.100 -0.020 0.000 1.003 326 T CB 1.211 70.071 68.868 -0.013 0.000 1.084 326 T HN 0.614 nan 8.240 nan 0.000 0.483 327 R N 0.714 121.231 120.500 0.030 0.000 2.310 327 R HA 0.090 4.430 4.340 0.000 0.000 0.202 327 R C 1.702 178.028 176.300 0.044 0.000 0.933 327 R CA 0.437 56.568 56.100 0.052 0.000 1.054 327 R CB 0.304 30.651 30.300 0.078 0.000 0.985 327 R HN 0.688 nan 8.270 nan 0.000 0.489 328 E N 0.007 120.227 120.200 0.033 0.000 2.490 328 E HA 0.098 4.448 4.350 0.000 0.000 0.209 328 E C 0.389 177.003 176.600 0.022 0.000 0.971 328 E CA 0.457 56.875 56.400 0.030 0.000 0.988 328 E CB 0.637 30.357 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