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_C 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 0.000 175.355 175.328 0.044 0.000 0.993 24 H CA 0.000 56.078 56.048 0.049 0.000 1.023 24 H CB 0.000 29.814 29.762 0.087 0.000 1.292 25 S N 1.366 116.902 115.700 -0.273 0.000 2.489 25 S HA 0.648 5.118 4.470 -0.000 0.000 0.291 25 S C -0.546 174.102 174.600 0.080 0.000 1.151 25 S CA -0.682 57.479 58.200 -0.065 0.000 1.082 25 S CB 1.992 65.063 63.200 -0.214 0.000 1.019 25 S HN 0.348 nan 8.310 nan 0.000 0.492 26 V N 1.600 121.581 119.914 0.112 0.000 2.680 26 V HA 0.844 4.964 4.120 -0.000 0.000 0.309 26 V C 0.076 176.199 176.094 0.050 0.000 1.052 26 V CA -0.752 61.541 62.300 -0.013 0.000 0.908 26 V CB 1.666 33.248 31.823 -0.400 0.000 1.001 26 V HN 1.203 nan 8.190 nan 0.000 0.431 27 A N 3.842 126.652 122.820 -0.017 0.000 2.342 27 A HA 0.880 5.200 4.320 -0.000 0.000 0.323 27 A C -0.948 176.572 177.584 -0.106 0.000 1.125 27 A CA -0.552 51.409 52.037 -0.126 0.000 0.785 27 A CB 1.610 20.455 19.000 -0.258 0.000 1.221 27 A HN 0.664 nan 8.150 nan 0.000 0.463 28 V N 3.422 123.309 119.914 -0.045 0.000 2.495 28 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 28 V C -0.467 175.615 176.094 -0.020 0.000 1.031 28 V CA -0.195 62.083 62.300 -0.038 0.000 0.871 28 V CB 1.323 33.133 31.823 -0.021 0.000 0.988 28 V HN 0.725 nan 8.190 nan 0.000 0.432 29 I N 3.638 124.173 120.570 -0.059 0.000 2.447 29 I HA 0.543 4.713 4.170 -0.000 0.000 0.287 29 I C 0.599 176.722 176.117 0.009 0.000 1.023 29 I CA -0.482 60.789 61.300 -0.049 0.000 1.083 29 I CB 2.009 39.921 38.000 -0.147 0.000 1.245 29 I HN 0.709 nan 8.210 nan 0.000 0.434 30 G N 4.437 113.255 108.800 0.030 0.000 2.325 30 G HA2 0.592 4.552 3.960 -0.000 0.000 0.298 30 G HA3 0.592 4.552 3.960 -0.000 0.000 0.298 30 G C -0.280 174.681 174.900 0.102 0.000 1.134 30 G CA -0.357 44.778 45.100 0.059 0.000 0.876 30 G HN 0.749 nan 8.290 nan 0.000 0.452 31 A N 4.801 127.729 122.820 0.181 0.000 2.644 31 A HA 0.660 4.980 4.320 -0.000 0.000 0.343 31 A C -2.365 175.440 177.584 0.369 0.000 1.324 31 A CA -1.469 50.793 52.037 0.375 0.000 0.846 31 A CB 1.200 20.420 19.000 0.366 0.000 1.128 31 A HN 0.387 nan 8.150 nan 0.000 0.484 32 P HA 0.144 nan 4.420 nan 0.000 0.231 32 P C -0.761 176.722 177.300 0.304 0.000 1.756 32 P CA 0.259 63.498 63.100 0.232 0.000 0.990 32 P CB -0.684 31.096 31.700 0.133 0.000 1.973 33 F N 1.469 121.476 119.950 0.095 0.000 2.450 33 F HA 0.445 4.972 4.527 -0.000 0.000 0.332 33 F C 1.099 176.879 175.800 -0.032 0.000 1.093 33 F CA -0.393 57.585 58.000 -0.037 0.000 1.003 33 F CB 1.684 40.508 39.000 -0.293 0.000 1.151 33 F HN -0.010 nan 8.300 nan 0.000 0.474 34 S N 2.467 117.696 115.700 -0.784 0.000 2.817 34 S HA 0.108 4.578 4.470 -0.000 0.000 0.262 34 S C 0.424 174.621 174.600 -0.671 0.000 1.051 34 S CA -0.294 57.592 58.200 -0.523 0.000 1.185 34 S CB -0.255 62.777 63.200 -0.281 0.000 1.152 34 S HN 0.767 nan 8.310 nan 0.000 0.653 35 Q N 1.024 120.057 119.800 -1.278 0.000 2.291 35 Q HA 0.247 4.587 4.340 -0.000 0.000 0.211 35 Q C 1.358 177.192 176.000 -0.277 0.000 0.925 35 Q CA 0.390 55.786 55.803 -0.678 0.000 0.949 35 Q CB -0.114 28.306 28.738 -0.529 0.000 1.015 35 Q HN 0.730 nan 8.270 nan 0.000 0.477 36 G N 0.241 108.914 108.800 -0.211 0.000 3.088 36 G HA2 0.072 4.032 3.960 -0.000 0.000 0.217 36 G HA3 0.072 4.032 3.960 -0.000 0.000 0.217 36 G C 0.152 174.892 174.900 -0.266 0.000 1.159 36 G CA 0.024 45.123 45.100 -0.003 0.000 0.760 36 G HN 0.319 nan 8.290 nan 0.000 0.550 37 Q N -2.347 117.246 119.800 -0.345 0.000 2.782 37 Q HA 0.539 4.878 4.340 -0.000 0.000 0.308 37 Q C 0.001 175.864 176.000 -0.227 0.000 0.883 37 Q CA -0.880 54.659 55.803 -0.441 0.000 0.755 37 Q CB 0.818 29.078 28.738 -0.797 0.000 1.454 37 Q HN -0.077 nan 8.270 nan 0.000 0.452 38 K N -0.455 119.852 120.400 -0.155 0.000 2.334 38 K HA 0.291 4.611 4.320 -0.000 0.000 0.195 38 K C -0.062 176.501 176.600 -0.061 0.000 1.045 38 K CA -0.207 56.027 56.287 -0.088 0.000 1.004 38 K CB 0.444 32.914 32.500 -0.050 0.000 0.837 38 K HN 0.244 nan 8.250 nan 0.000 0.510 39 R N 2.225 122.698 120.500 -0.046 0.000 2.537 39 R HA 0.113 4.453 4.340 -0.000 0.000 0.280 39 R C 0.126 176.413 176.300 -0.022 0.000 1.058 39 R CA 0.129 56.222 56.100 -0.012 0.000 1.057 39 R CB 0.267 30.580 30.300 0.021 0.000 0.973 39 R HN -0.090 nan 8.270 nan 0.000 0.438 40 K N 0.659 121.057 120.400 -0.004 0.000 2.143 40 K HA 0.364 4.684 4.320 -0.000 0.000 0.272 40 K C 0.980 177.606 176.600 0.045 0.000 1.001 40 K CA 0.269 56.556 56.287 0.001 0.000 0.915 40 K CB 1.619 34.127 32.500 0.013 0.000 1.047 40 K HN 0.832 nan 8.250 nan 0.000 0.458 41 G N 0.346 109.180 108.800 0.058 0.000 2.797 41 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.195 41 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.195 41 G C 0.797 175.761 174.900 0.107 0.000 1.026 41 G CA 0.036 45.228 45.100 0.153 0.000 0.759 41 G HN 0.320 nan 8.290 nan 0.000 0.475 42 V N 2.082 122.021 119.914 0.042 0.000 2.568 42 V HA -0.092 4.028 4.120 -0.000 0.000 0.253 42 V C 2.619 178.723 176.094 0.016 0.000 1.072 42 V CA 2.502 64.829 62.300 0.045 0.000 1.084 42 V CB -0.681 31.165 31.823 0.038 0.000 0.676 42 V HN 0.702 nan 8.190 nan 0.000 0.469 43 E N 0.502 120.654 120.200 -0.080 0.000 2.401 43 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 43 E C 1.511 178.015 176.600 -0.160 0.000 1.023 43 E CA 1.465 57.787 56.400 -0.130 0.000 0.859 43 E CB -0.656 28.904 29.700 -0.233 0.000 0.780 43 E HN 0.755 nan 8.360 nan 0.000 0.523 44 H N 0.151 119.249 119.070 0.047 0.000 2.539 44 H HA 0.225 4.781 4.556 -0.000 0.000 0.269 44 H C 1.860 177.215 175.328 0.046 0.000 0.980 44 H CA 0.573 56.647 56.048 0.043 0.000 1.152 44 H CB 0.388 30.169 29.762 0.032 0.000 1.407 44 H HN 0.352 nan 8.280 nan 0.000 0.564 45 G N 2.375 111.257 108.800 0.136 0.000 2.459 45 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 45 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 45 G C -0.648 174.307 174.900 0.091 0.000 1.183 45 G CA 0.214 45.378 45.100 0.106 0.000 0.776 45 G HN 0.331 nan 8.290 nan 0.000 0.552 46 P HA -0.107 nan 4.420 nan 0.000 0.214 46 P C 2.324 179.665 177.300 0.067 0.000 1.163 46 P CA 2.261 65.405 63.100 0.074 0.000 0.889 46 P CB -0.216 31.531 31.700 0.078 0.000 0.790 47 A N -0.192 122.678 122.820 0.083 0.000 1.917 47 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 47 A C 2.330 179.948 177.584 0.057 0.000 1.182 47 A CA 2.492 54.573 52.037 0.073 0.000 0.633 47 A CB -1.714 17.348 19.000 0.103 0.000 0.819 47 A HN 0.203 nan 8.150 nan 0.000 0.448 48 A N -0.007 122.853 122.820 0.066 0.000 1.865 48 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 48 A C 2.153 179.758 177.584 0.036 0.000 1.191 48 A CA 1.662 53.727 52.037 0.047 0.000 0.623 48 A CB -0.694 18.340 19.000 0.056 0.000 0.826 48 A HN 0.517 nan 8.150 nan 0.000 0.444 49 I N -1.078 119.516 120.570 0.040 0.000 2.179 49 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 49 I C 2.831 178.961 176.117 0.022 0.000 1.088 49 I CA 1.589 62.907 61.300 0.029 0.000 1.357 49 I CB -0.402 37.617 38.000 0.031 0.000 1.051 49 I HN 0.298 nan 8.210 nan 0.000 0.409 50 R N 0.791 121.305 120.500 0.024 0.000 2.073 50 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 50 R C 1.919 178.225 176.300 0.011 0.000 1.134 50 R CA 1.390 57.499 56.100 0.016 0.000 0.952 50 R CB -0.266 30.045 30.300 0.018 0.000 0.850 50 R HN 0.406 nan 8.270 nan 0.000 0.433 51 E N -0.197 120.012 120.200 0.015 0.000 2.516 51 E HA -0.056 4.294 4.350 -0.000 0.000 0.199 51 E C 0.539 177.143 176.600 0.006 0.000 1.069 51 E CA 0.384 56.789 56.400 0.009 0.000 0.876 51 E CB 0.311 30.017 29.700 0.010 0.000 0.843 51 E HN 0.314 nan 8.360 nan 0.000 0.530 52 A N -0.006 122.819 122.820 0.007 0.000 2.545 52 A HA 0.430 4.750 4.320 -0.000 0.000 0.277 52 A C 1.315 178.901 177.584 0.003 0.000 1.301 52 A CA 0.308 52.347 52.037 0.004 0.000 0.935 52 A CB -0.115 18.889 19.000 0.007 0.000 1.093 52 A HN 0.230 nan 8.150 nan 0.000 0.519 53 G N -0.753 108.047 108.800 0.001 0.000 2.143 53 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 53 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 53 G C 0.863 175.763 174.900 -0.001 0.000 0.991 53 G CA 0.616 45.716 45.100 -0.001 0.000 0.689 53 G HN 1.009 nan 8.290 nan 0.000 0.522 54 L N -0.059 121.165 121.223 0.001 0.000 1.978 54 L HA -0.130 4.210 4.340 -0.000 0.000 0.218 54 L C 2.838 179.703 176.870 -0.008 0.000 1.075 54 L CA 3.250 58.091 54.840 0.002 0.000 0.767 54 L CB -0.475 41.587 42.059 0.005 0.000 0.890 54 L HN 0.334 nan 8.230 nan 0.000 0.434 55 M N 0.149 119.740 119.600 -0.015 0.000 2.065 55 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 55 M C 2.202 178.485 176.300 -0.029 0.000 1.069 55 M CA 2.445 57.728 55.300 -0.028 0.000 1.110 55 M CB -1.317 31.265 32.600 -0.030 0.000 1.328 55 M HN 0.531 nan 8.290 nan 0.000 0.405 56 K N -0.669 119.719 120.400 -0.021 0.000 2.365 56 K HA -0.123 4.197 4.320 -0.000 0.000 0.199 56 K C 2.021 178.614 176.600 -0.013 0.000 1.045 56 K CA 1.010 57.286 56.287 -0.019 0.000 0.962 56 K CB -0.213 32.278 32.500 -0.015 0.000 0.759 56 K HN 0.021 nan 8.250 nan 0.000 0.469 57 R N 1.355 121.850 120.500 -0.009 0.000 2.092 57 R HA 0.078 4.418 4.340 -0.000 0.000 0.231 57 R C 1.909 178.210 176.300 0.000 0.000 1.119 57 R CA 1.121 57.221 56.100 -0.001 0.000 0.970 57 R CB -0.358 29.945 30.300 0.005 0.000 0.864 57 R HN 0.312 nan 8.270 nan 0.000 0.440 58 L N -0.435 120.781 121.223 -0.011 0.000 2.179 58 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 58 L C 2.149 179.004 176.870 -0.025 0.000 1.096 58 L CA 1.059 55.884 54.840 -0.024 0.000 0.779 58 L CB -0.226 41.793 42.059 -0.067 0.000 0.922 58 L HN 0.181 nan 8.230 nan 0.000 0.443 59 S N -0.663 115.021 115.700 -0.026 0.000 2.355 59 S HA -0.201 4.268 4.470 -0.000 0.000 0.222 59 S C 2.157 176.755 174.600 -0.002 0.000 1.031 59 S CA 1.468 59.656 58.200 -0.019 0.000 0.993 59 S CB -0.262 62.923 63.200 -0.026 0.000 0.859 59 S HN 0.442 nan 8.310 nan 0.000 0.453 60 S N 1.484 117.183 115.700 -0.002 0.000 2.413 60 S HA -0.149 4.321 4.470 -0.000 0.000 0.237 60 S C 1.702 176.308 174.600 0.010 0.000 1.044 60 S CA 1.133 59.335 58.200 0.003 0.000 1.024 60 S CB -0.555 62.646 63.200 0.002 0.000 0.829 60 S HN 0.468 nan 8.310 nan 0.000 0.475 61 L N -0.258 120.972 121.223 0.013 0.000 2.217 61 L HA 0.174 4.514 4.340 -0.000 0.000 0.211 61 L C 2.246 179.136 176.870 0.033 0.000 1.107 61 L CA 0.845 55.699 54.840 0.023 0.000 0.783 61 L CB -0.492 41.588 42.059 0.034 0.000 0.919 61 L HN 0.653 nan 8.230 nan 0.000 0.442 62 G N -1.929 106.890 108.800 0.032 0.000 2.296 62 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.188 62 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.188 62 G C 0.326 175.261 174.900 0.058 0.000 1.000 62 G CA -0.170 44.956 45.100 0.044 0.000 0.672 62 G HN 0.219 nan 8.290 nan 0.000 0.483 63 C N 1.482 120.810 119.300 0.046 0.000 2.665 63 C HA 0.422 4.882 4.460 -0.000 0.000 0.416 63 C C 0.874 175.902 174.990 0.063 0.000 1.305 63 C CA 0.328 59.371 59.018 0.043 0.000 1.903 63 C CB -0.197 27.521 27.740 -0.036 0.000 2.704 63 C HN 0.522 nan 8.230 nan 0.000 0.629 64 H N 2.209 121.270 119.070 -0.015 0.000 2.594 64 H HA 0.536 5.092 4.556 -0.000 0.000 0.304 64 H C -0.520 174.832 175.328 0.039 0.000 1.068 64 H CA -0.402 55.648 56.048 0.003 0.000 1.308 64 H CB 0.142 29.899 29.762 -0.009 0.000 1.409 64 H HN 0.375 nan 8.280 nan 0.000 0.460 65 L N 4.614 125.692 121.223 -0.242 0.000 2.343 65 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 65 L C 0.035 176.803 176.870 -0.170 0.000 1.056 65 L CA -0.444 54.304 54.840 -0.153 0.000 0.804 65 L CB 1.158 43.130 42.059 -0.145 0.000 1.203 65 L HN 0.576 nan 8.230 nan 0.000 0.440 66 K N 2.348 122.666 120.400 -0.137 0.000 2.723 66 K HA 0.164 4.484 4.320 -0.000 0.000 0.229 66 K C -1.377 175.137 176.600 -0.143 0.000 1.022 66 K CA -0.457 55.690 56.287 -0.233 0.000 1.045 66 K CB 0.877 33.054 32.500 -0.538 0.000 1.227 66 K HN 0.553 nan 8.250 nan 0.000 0.516 67 D N 2.364 122.691 120.400 -0.121 0.000 2.343 67 D HA 0.072 4.712 4.640 -0.000 0.000 0.255 67 D C 0.306 176.581 176.300 -0.042 0.000 1.187 67 D CA -0.220 53.764 54.000 -0.027 0.000 0.875 67 D CB 0.424 41.191 40.800 -0.054 0.000 1.136 67 D HN 0.297 nan 8.370 nan 0.000 0.469 68 F N 2.152 122.012 119.950 -0.150 0.000 2.732 68 F HA 0.267 4.794 4.527 -0.000 0.000 0.303 68 F C 1.764 177.499 175.800 -0.107 0.000 1.110 68 F CA 0.484 58.404 58.000 -0.134 0.000 1.355 68 F CB -0.210 38.708 39.000 -0.136 0.000 1.081 68 F HN 0.601 nan 8.300 nan 0.000 0.565 69 G N 0.502 109.339 108.800 0.062 0.000 2.752 69 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 69 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 69 G C -1.007 173.902 174.900 0.015 0.000 1.367 69 G CA -0.719 44.389 45.100 0.014 0.000 0.879 69 G HN 0.115 nan 8.290 nan 0.000 0.563 70 D N 0.844 121.238 120.400 -0.009 0.000 2.359 70 D HA 0.503 5.143 4.640 -0.000 0.000 0.230 70 D C 1.139 177.386 176.300 -0.088 0.000 1.118 70 D CA -0.259 53.730 54.000 -0.019 0.000 0.844 70 D CB 0.814 41.616 40.800 0.005 0.000 1.059 70 D HN 0.566 nan 8.370 nan 0.000 0.493 71 L N 1.128 122.249 121.223 -0.171 0.000 2.483 71 L HA 0.114 4.454 4.340 -0.000 0.000 0.275 71 L C 0.869 177.436 176.870 -0.504 0.000 1.220 71 L CA 0.265 54.856 54.840 -0.414 0.000 0.833 71 L CB 0.394 42.020 42.059 -0.722 0.000 1.102 71 L HN 0.253 nan 8.230 nan 0.000 0.490 72 S N 1.929 117.335 115.700 -0.490 0.000 2.594 72 S HA 0.528 4.998 4.470 -0.000 0.000 0.322 72 S C -0.556 173.842 174.600 -0.337 0.000 1.085 72 S CA -0.645 57.382 58.200 -0.289 0.000 1.116 72 S CB 0.017 63.136 63.200 -0.136 0.000 0.979 72 S HN 0.283 nan 8.310 nan 0.000 0.465 73 F N 2.550 122.512 119.950 0.020 0.000 2.384 73 F HA 0.278 4.805 4.527 -0.000 0.000 0.338 73 F C 1.435 177.245 175.800 0.017 0.000 1.103 73 F CA -0.759 57.239 58.000 -0.003 0.000 1.157 73 F CB 0.709 39.702 39.000 -0.011 0.000 1.167 73 F HN 0.333 nan 8.300 nan 0.000 0.529 74 T N 2.571 117.222 114.554 0.163 0.000 2.751 74 T HA 0.225 4.575 4.350 -0.000 0.000 0.290 74 T C -2.303 172.468 174.700 0.118 0.000 0.919 74 T CA -1.450 60.708 62.100 0.098 0.000 1.136 74 T CB 0.008 68.903 68.868 0.045 0.000 0.875 74 T HN 0.195 nan 8.240 nan 0.000 0.532 75 P HA 0.262 nan 4.420 nan 0.000 0.270 75 P C -0.801 176.548 177.300 0.082 0.000 1.223 75 P CA -0.491 62.675 63.100 0.109 0.000 0.785 75 P CB 0.513 32.264 31.700 0.085 0.000 0.923 76 V N 3.815 123.779 119.914 0.083 0.000 2.380 76 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 76 V C -2.238 173.891 176.094 0.059 0.000 1.015 76 V CA -1.631 60.710 62.300 0.067 0.000 0.834 76 V CB 1.239 33.107 31.823 0.075 0.000 1.009 76 V HN 0.531 nan 8.190 nan 0.000 0.428 77 P HA 0.237 nan 4.420 nan 0.000 0.271 77 P C -0.024 177.300 177.300 0.040 0.000 1.220 77 P CA -0.292 62.832 63.100 0.040 0.000 0.768 77 P CB 0.319 32.039 31.700 0.033 0.000 0.848 78 K N 1.350 121.772 120.400 0.037 0.000 3.239 78 K HA -0.196 4.124 4.320 -0.000 0.000 0.270 78 K C -0.827 175.801 176.600 0.047 0.000 1.083 78 K CA 0.316 56.626 56.287 0.037 0.000 0.782 78 K CB -1.554 30.966 32.500 0.033 0.000 1.290 78 K HN 0.461 nan 8.250 nan 0.000 0.474 79 D N 1.720 122.151 120.400 0.052 0.000 2.493 79 D HA 0.122 4.762 4.640 -0.000 0.000 0.235 79 D C -0.160 176.178 176.300 0.063 0.000 1.117 79 D CA -0.537 53.502 54.000 0.065 0.000 0.930 79 D CB 0.409 41.255 40.800 0.076 0.000 1.010 79 D HN 0.331 nan 8.370 nan 0.000 0.514 80 D N 1.339 121.776 120.400 0.062 0.000 2.529 80 D HA 0.189 4.829 4.640 -0.000 0.000 0.273 80 D C 0.322 176.667 176.300 0.076 0.000 1.197 80 D CA -0.804 53.230 54.000 0.056 0.000 1.070 80 D CB 0.674 41.499 40.800 0.041 0.000 1.134 80 D HN 0.113 nan 8.370 nan 0.000 0.590 81 L N 0.172 121.432 121.223 0.060 0.000 2.559 81 L HA -0.005 4.335 4.340 -0.000 0.000 0.274 81 L C 0.083 177.010 176.870 0.094 0.000 1.205 81 L CA 0.214 55.095 54.840 0.069 0.000 0.907 81 L CB -1.054 41.024 42.059 0.032 0.000 1.153 81 L HN 0.291 nan 8.230 nan 0.000 0.490 82 Y N 4.727 125.025 120.300 -0.003 0.000 2.336 82 Y HA 0.194 4.744 4.550 -0.000 0.000 0.335 82 Y C 1.024 176.916 175.900 -0.013 0.000 1.046 82 Y CA -0.452 57.642 58.100 -0.010 0.000 1.198 82 Y CB 0.371 38.816 38.460 -0.026 0.000 1.182 82 Y HN 0.718 nan 8.280 nan 0.000 0.502 83 N N 3.786 122.164 118.700 -0.537 0.000 2.708 83 N HA -0.332 4.408 4.740 -0.000 0.000 0.251 83 N C 0.011 175.424 175.510 -0.162 0.000 1.123 83 N CA 1.497 54.311 53.050 -0.393 0.000 0.739 83 N CB -1.439 36.793 38.487 -0.426 0.000 1.113 83 N HN 0.865 nan 8.380 nan 0.000 0.561 84 N N -1.660 116.980 118.700 -0.100 0.000 2.800 84 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 84 N C 0.649 176.147 175.510 -0.020 0.000 1.078 84 N CA 1.721 54.743 53.050 -0.046 0.000 0.804 84 N CB -1.006 37.450 38.487 -0.051 0.000 1.135 84 N HN 0.717 nan 8.380 nan 0.000 0.565 85 L N -5.855 115.367 121.223 -0.002 0.000 2.406 85 L HA 0.492 4.832 4.340 -0.000 0.000 0.228 85 L C 0.119 177.014 176.870 0.041 0.000 1.081 85 L CA -0.673 54.176 54.840 0.015 0.000 1.089 85 L CB -0.181 41.883 42.059 0.007 0.000 2.191 85 L HN -0.185 nan 8.230 nan 0.000 0.520 86 I N 4.272 124.883 120.570 0.069 0.000 2.769 86 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 86 I C 0.239 176.405 176.117 0.083 0.000 1.173 86 I CA 0.425 61.779 61.300 0.090 0.000 1.389 86 I CB 0.238 38.319 38.000 0.135 0.000 1.404 86 I HN -0.032 nan 8.210 nan 0.000 0.544 87 V N 7.956 127.909 119.914 0.065 0.000 2.583 87 V HA 0.140 4.260 4.120 -0.000 0.000 0.287 87 V C 0.948 177.086 176.094 0.073 0.000 1.051 87 V CA -0.699 61.633 62.300 0.054 0.000 1.010 87 V CB 0.538 32.375 31.823 0.023 0.000 0.988 87 V HN 0.822 nan 8.190 nan 0.000 0.478 88 N N 3.212 121.956 118.700 0.072 0.000 2.702 88 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 88 N C -1.980 173.620 175.510 0.150 0.000 0.983 88 N CA 0.708 53.818 53.050 0.100 0.000 0.768 88 N CB -0.903 37.636 38.487 0.086 0.000 0.918 88 N HN 0.518 nan 8.380 nan 0.000 0.540 89 P HA -0.235 nan 4.420 nan 0.000 0.211 89 P C 1.520 178.982 177.300 0.269 0.000 1.181 89 P CA 1.816 65.004 63.100 0.147 0.000 0.929 89 P CB 0.011 31.720 31.700 0.014 0.000 0.789 90 R N -0.627 119.980 120.500 0.179 0.000 2.193 90 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 90 R C 2.296 178.674 176.300 0.130 0.000 1.110 90 R CA 1.691 57.888 56.100 0.163 0.000 0.988 90 R CB -1.524 28.842 30.300 0.110 0.000 0.871 90 R HN 0.116 nan 8.270 nan 0.000 0.458 91 S N 0.585 116.376 115.700 0.150 0.000 2.387 91 S HA -0.028 4.442 4.470 -0.000 0.000 0.226 91 S C 1.911 176.611 174.600 0.167 0.000 1.026 91 S CA 0.899 59.199 58.200 0.166 0.000 0.972 91 S CB -0.003 63.318 63.200 0.201 0.000 0.814 91 S HN 0.236 nan 8.310 nan 0.000 0.477 92 V N 1.263 121.311 119.914 0.222 0.000 2.488 92 V HA 0.052 4.172 4.120 -0.000 0.000 0.246 92 V C 2.677 178.660 176.094 -0.185 0.000 1.046 92 V CA 1.593 63.957 62.300 0.106 0.000 1.053 92 V CB -1.261 30.743 31.823 0.302 0.000 0.679 92 V HN 0.599 nan 8.190 nan 0.000 0.458 93 G N -0.108 108.629 108.800 -0.104 0.000 2.402 93 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 93 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 93 G C 1.559 176.390 174.900 -0.114 0.000 1.162 93 G CA 1.100 46.008 45.100 -0.319 0.000 0.777 93 G HN 0.420 nan 8.290 nan 0.000 0.539 94 L N 1.311 122.467 121.223 -0.112 0.000 2.044 94 L HA 0.262 4.602 4.340 -0.000 0.000 0.205 94 L C 3.074 179.799 176.870 -0.242 0.000 1.075 94 L CA 2.019 56.761 54.840 -0.162 0.000 0.747 94 L CB -0.824 41.195 42.059 -0.067 0.000 0.903 94 L HN 0.225 nan 8.230 nan 0.000 0.435 95 A N -0.398 122.211 122.820 -0.352 0.000 1.908 95 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 95 A C 2.172 179.430 177.584 -0.543 0.000 1.181 95 A CA 2.010 53.675 52.037 -0.620 0.000 0.627 95 A CB -0.834 17.184 19.000 -1.636 0.000 0.818 95 A HN 0.623 nan 8.150 nan 0.000 0.445 96 N N -0.707 117.705 118.700 -0.480 0.000 2.142 96 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 96 N C 1.981 177.334 175.510 -0.262 0.000 1.023 96 N CA 1.454 54.366 53.050 -0.230 0.000 0.852 96 N CB -0.337 38.123 38.487 -0.046 0.000 0.998 96 N HN 0.740 nan 8.380 nan 0.000 0.424 97 Q N 1.044 120.447 119.800 -0.662 0.000 2.096 97 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 97 Q C 1.401 177.006 176.000 -0.659 0.000 0.982 97 Q CA 1.373 56.302 55.803 -1.456 0.000 0.850 97 Q CB 0.123 27.848 28.738 -1.689 0.000 0.901 97 Q HN 0.443 nan 8.270 nan 0.000 0.422 98 E N 0.199 120.193 120.200 -0.343 0.000 2.047 98 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 98 E C 2.061 178.624 176.600 -0.061 0.000 0.987 98 E CA 1.037 57.348 56.400 -0.147 0.000 0.799 98 E CB -0.178 29.518 29.700 -0.006 0.000 0.752 98 E HN 0.250 nan 8.360 nan 0.000 0.449 99 L N 1.296 122.552 121.223 0.055 0.000 2.079 99 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 99 L C 2.228 179.098 176.870 -0.000 0.000 1.081 99 L CA 1.949 56.844 54.840 0.091 0.000 0.752 99 L CB -0.637 41.516 42.059 0.156 0.000 0.896 99 L HN 0.050 nan 8.230 nan 0.000 0.433 100 A N -0.890 121.905 122.820 -0.042 0.000 1.978 100 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 100 A C 2.184 179.759 177.584 -0.017 0.000 1.170 100 A CA 1.949 53.988 52.037 0.004 0.000 0.636 100 A CB -0.555 18.454 19.000 0.015 0.000 0.810 100 A HN 0.657 nan 8.150 nan 0.000 0.448 101 E N -0.549 119.608 120.200 -0.073 0.000 2.112 101 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 101 E C 1.968 178.552 176.600 -0.026 0.000 0.979 101 E CA 1.024 57.396 56.400 -0.046 0.000 0.814 101 E CB -0.159 29.496 29.700 -0.075 0.000 0.762 101 E HN 0.424 nan 8.360 nan 0.000 0.460 102 V N 1.114 121.000 119.914 -0.047 0.000 2.427 102 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 102 V C 2.328 178.316 176.094 -0.177 0.000 1.051 102 V CA 1.159 63.413 62.300 -0.076 0.000 1.048 102 V CB -0.332 31.431 31.823 -0.101 0.000 0.666 102 V HN 0.106 nan 8.190 nan 0.000 0.456 103 V N 1.069 120.906 119.914 -0.127 0.000 2.270 103 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 103 V C 2.704 178.768 176.094 -0.050 0.000 1.043 103 V CA 2.242 64.469 62.300 -0.122 0.000 1.014 103 V CB -0.840 30.971 31.823 -0.020 0.000 0.645 103 V HN 0.755 nan 8.190 nan 0.000 0.447 104 S N 0.214 115.926 115.700 0.021 0.000 2.469 104 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 104 S C 1.965 176.596 174.600 0.051 0.000 0.998 104 S CA 1.364 59.607 58.200 0.072 0.000 0.957 104 S CB -0.353 62.907 63.200 0.101 0.000 0.764 104 S HN 0.438 nan 8.310 nan 0.000 0.514 105 R N 2.048 122.566 120.500 0.031 0.000 2.057 105 R HA 0.307 4.646 4.340 -0.000 0.000 0.229 105 R C 2.529 178.894 176.300 0.108 0.000 1.136 105 R CA 1.592 57.738 56.100 0.076 0.000 0.952 105 R CB -1.366 29.002 30.300 0.115 0.000 0.848 105 R HN 0.454 nan 8.270 nan 0.000 0.430 106 A N -0.307 122.530 122.820 0.029 0.000 1.877 106 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 106 A C 2.288 179.960 177.584 0.146 0.000 1.186 106 A CA 1.779 53.871 52.037 0.092 0.000 0.620 106 A CB -0.848 17.960 19.000 -0.321 0.000 0.822 106 A HN 0.167 nan 8.150 nan 0.000 0.443 107 V N -0.389 119.539 119.914 0.024 0.000 2.469 107 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 107 V C 2.760 178.780 176.094 -0.124 0.000 1.064 107 V CA 2.209 64.507 62.300 -0.004 0.000 1.066 107 V CB -0.661 31.177 31.823 0.026 0.000 0.667 107 V HN 0.615 nan 8.190 nan 0.000 0.461 108 S N -0.182 115.447 115.700 -0.119 0.000 2.355 108 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 108 S C 1.459 175.987 174.600 -0.120 0.000 1.031 108 S CA 1.352 59.412 58.200 -0.233 0.000 0.993 108 S CB -0.352 62.822 63.200 -0.042 0.000 0.859 108 S HN 0.649 nan 8.310 nan 0.000 0.453 109 D N 0.556 120.978 120.400 0.036 0.000 2.348 109 D HA 0.179 4.818 4.640 -0.000 0.000 0.248 109 D C 1.313 177.541 176.300 -0.119 0.000 1.142 109 D CA 0.775 54.798 54.000 0.038 0.000 0.904 109 D CB -0.443 40.499 40.800 0.237 0.000 0.901 109 D HN 0.559 nan 8.370 nan 0.000 0.523 110 G N 0.258 108.993 108.800 -0.108 0.000 2.184 110 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 110 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 110 G C 0.103 174.910 174.900 -0.155 0.000 0.975 110 G CA -0.110 44.901 45.100 -0.147 0.000 0.642 110 G HN 0.368 nan 8.290 nan 0.000 0.536 111 Y N 1.119 121.408 120.300 -0.017 0.000 2.326 111 Y HA 0.514 5.064 4.550 -0.000 0.000 0.333 111 Y C 1.227 177.145 175.900 0.030 0.000 1.240 111 Y CA 0.212 58.310 58.100 -0.003 0.000 1.365 111 Y CB 1.191 39.666 38.460 0.025 0.000 1.289 111 Y HN 0.075 nan 8.280 nan 0.000 0.548 112 S N 1.659 117.515 115.700 0.259 0.000 2.452 112 S HA 0.166 4.636 4.470 -0.000 0.000 0.284 112 S C -0.678 173.999 174.600 0.128 0.000 1.171 112 S CA -0.716 57.620 58.200 0.228 0.000 1.064 112 S CB 0.235 63.668 63.200 0.388 0.000 0.967 112 S HN 0.724 nan 8.310 nan 0.000 0.484 113 C N 5.891 125.208 119.300 0.028 0.000 2.394 113 C HA 0.523 4.983 4.460 -0.000 0.000 0.362 113 C C 0.036 175.020 174.990 -0.009 0.000 1.268 113 C CA -0.356 58.633 59.018 -0.048 0.000 1.828 113 C CB -1.128 26.533 27.740 -0.131 0.000 2.442 113 C HN 0.637 nan 8.230 nan 0.000 0.549 114 V N 7.298 127.207 119.914 -0.008 0.000 2.311 114 V HA 0.324 4.444 4.120 -0.000 0.000 0.275 114 V C 0.449 176.540 176.094 -0.005 0.000 1.022 114 V CA -0.002 62.320 62.300 0.036 0.000 0.830 114 V CB 1.508 33.374 31.823 0.071 0.000 1.012 114 V HN 0.971 nan 8.190 nan 0.000 0.452 115 T N 6.982 121.540 114.554 0.007 0.000 2.767 115 T HA 0.569 4.919 4.350 -0.000 0.000 0.284 115 T C -0.164 174.558 174.700 0.038 0.000 0.973 115 T CA -0.280 61.833 62.100 0.022 0.000 0.996 115 T CB 0.770 69.668 68.868 0.051 0.000 0.927 115 T HN 0.338 nan 8.240 nan 0.000 0.456 116 L N 3.214 124.465 121.223 0.047 0.000 2.257 116 L HA 0.557 4.897 4.340 -0.000 0.000 0.290 116 L C 1.065 177.984 176.870 0.082 0.000 1.044 116 L CA -0.854 54.018 54.840 0.054 0.000 0.810 116 L CB 0.916 43.005 42.059 0.050 0.000 1.193 116 L HN 0.698 nan 8.230 nan 0.000 0.425 117 G N 1.796 110.641 108.800 0.076 0.000 2.420 117 G HA2 0.463 4.423 3.960 -0.000 0.000 0.284 117 G HA3 0.463 4.423 3.960 -0.000 0.000 0.284 117 G C 0.610 175.574 174.900 0.106 0.000 1.177 117 G CA 0.032 45.193 45.100 0.103 0.000 0.841 117 G HN 0.752 nan 8.290 nan 0.000 0.527 118 G N 1.033 109.909 108.800 0.127 0.000 2.149 118 G HA2 0.059 4.019 3.960 -0.000 0.000 0.997 118 G HA3 0.059 4.019 3.960 -0.000 0.000 0.997 118 G C 0.428 175.411 174.900 0.139 0.000 1.152 118 G CA 0.655 45.828 45.100 0.122 0.000 1.514 118 G HN 1.049 nan 8.290 nan 0.000 0.837 119 D N -3.159 117.339 120.400 0.163 0.000 2.362 119 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 119 D C 0.997 177.486 176.300 0.314 0.000 1.212 119 D CA 0.062 54.209 54.000 0.245 0.000 0.902 119 D CB 0.251 41.196 40.800 0.241 0.000 1.180 119 D HN 0.534 nan 8.370 nan 0.000 0.445 120 H N -0.900 118.329 119.070 0.265 0.000 2.567 120 H HA -0.076 4.480 4.556 -0.000 0.000 0.276 120 H C 1.566 177.078 175.328 0.307 0.000 1.016 120 H CA 0.460 56.657 56.048 0.247 0.000 1.186 120 H CB 0.346 30.256 29.762 0.246 0.000 1.351 120 H HN 0.507 nan 8.280 nan 0.000 0.605 121 S N -0.161 115.805 115.700 0.442 0.000 2.453 121 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 121 S C 1.878 176.630 174.600 0.252 0.000 1.005 121 S CA 0.412 58.825 58.200 0.354 0.000 0.949 121 S CB -0.341 63.069 63.200 0.350 0.000 0.774 121 S HN 0.433 nan 8.310 nan 0.000 0.510 122 L N 1.044 122.411 121.223 0.241 0.000 2.450 122 L HA 0.031 4.371 4.340 -0.000 0.000 0.224 122 L C 2.928 179.907 176.870 0.182 0.000 1.149 122 L CA 0.810 55.727 54.840 0.129 0.000 0.816 122 L CB -0.731 41.405 42.059 0.130 0.000 0.932 122 L HN 0.473 nan 8.230 nan 0.000 0.449 123 A N 0.270 123.264 122.820 0.291 0.000 2.067 123 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 123 A C 2.215 179.934 177.584 0.225 0.000 1.158 123 A CA 0.993 53.214 52.037 0.307 0.000 0.661 123 A CB -0.474 18.781 19.000 0.425 0.000 0.801 123 A HN 0.380 nan 8.150 nan 0.000 0.452 124 I N -0.466 120.217 120.570 0.187 0.000 2.226 124 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 124 I C 2.676 178.859 176.117 0.109 0.000 1.100 124 I CA 1.258 62.621 61.300 0.105 0.000 1.374 124 I CB -0.621 37.380 38.000 0.001 0.000 1.057 124 I HN 0.399 nan 8.210 nan 0.000 0.413 125 G N 0.715 109.598 108.800 0.138 0.000 2.424 125 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.214 125 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.214 125 G C 1.767 176.762 174.900 0.158 0.000 1.202 125 G CA 1.360 46.573 45.100 0.190 0.000 0.793 125 G HN 0.430 nan 8.290 nan 0.000 0.534 126 T N -0.017 114.625 114.554 0.147 0.000 2.720 126 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 126 T C 2.375 177.164 174.700 0.149 0.000 1.037 126 T CA 1.366 63.572 62.100 0.178 0.000 1.144 126 T CB -0.301 68.720 68.868 0.256 0.000 0.864 126 T HN 0.232 nan 8.240 nan 0.000 0.444 127 I N 0.981 121.557 120.570 0.010 0.000 2.500 127 I HA -0.063 4.107 4.170 -0.000 0.000 0.252 127 I C 2.810 178.932 176.117 0.008 0.000 1.142 127 I CA 0.683 61.886 61.300 -0.162 0.000 1.451 127 I CB -0.273 37.604 38.000 -0.205 0.000 1.093 127 I HN 0.280 nan 8.210 nan 0.000 0.430 128 S N 0.833 116.579 115.700 0.076 0.000 2.355 128 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 128 S C 2.144 176.840 174.600 0.159 0.000 1.031 128 S CA 1.391 59.659 58.200 0.113 0.000 0.993 128 S CB -0.621 62.690 63.200 0.184 0.000 0.859 128 S HN 0.595 nan 8.310 nan 0.000 0.453 129 G N 0.511 109.418 108.800 0.179 0.000 2.418 129 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 129 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 129 G C 1.166 176.193 174.900 0.213 0.000 1.158 129 G CA 1.068 46.267 45.100 0.164 0.000 0.771 129 G HN 0.652 nan 8.290 nan 0.000 0.545 130 H N 0.527 119.657 119.070 0.100 0.000 2.321 130 H HA 0.035 4.591 4.556 -0.000 0.000 0.300 130 H C 2.860 178.261 175.328 0.120 0.000 1.087 130 H CA 0.908 57.034 56.048 0.129 0.000 1.319 130 H CB 0.078 29.940 29.762 0.168 0.000 1.379 130 H HN 0.338 nan 8.280 nan 0.000 0.501 131 A N 1.143 124.021 122.820 0.097 0.000 1.978 131 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 131 A C 2.350 179.970 177.584 0.060 0.000 1.170 131 A CA 1.514 53.550 52.037 -0.003 0.000 0.636 131 A CB -0.695 18.295 19.000 -0.018 0.000 0.810 131 A HN 0.469 nan 8.150 nan 0.000 0.448 132 R N -1.916 118.655 120.500 0.117 0.000 2.139 132 R HA -0.243 4.097 4.340 -0.000 0.000 0.243 132 R C 1.981 178.361 176.300 0.133 0.000 1.145 132 R CA 2.170 58.343 56.100 0.120 0.000 0.976 132 R CB -0.270 30.116 30.300 0.144 0.000 0.866 132 R HN 0.812 nan 8.270 nan 0.000 0.449 133 H N -2.378 116.752 119.070 0.099 0.000 2.545 133 H HA 0.231 4.787 4.556 -0.000 0.000 0.283 133 H C -0.236 175.140 175.328 0.079 0.000 0.997 133 H CA 0.436 56.542 56.048 0.097 0.000 1.269 133 H CB 0.657 30.496 29.762 0.129 0.000 1.451 133 H HN 0.108 nan 8.280 nan 0.000 0.508 134 C N 3.311 122.706 119.300 0.158 0.000 2.503 134 C HA 0.285 4.745 4.460 -0.000 0.000 0.356 134 C C -1.489 173.473 174.990 -0.046 0.000 1.168 134 C CA -1.235 57.814 59.018 0.052 0.000 1.655 134 C CB 0.383 28.177 27.740 0.091 0.000 1.660 134 C HN 0.476 nan 8.230 nan 0.000 0.484 135 P HA -0.166 nan 4.420 nan 0.000 0.218 135 P C 0.862 178.135 177.300 -0.045 0.000 1.146 135 P CA 1.574 64.648 63.100 -0.043 0.000 0.813 135 P CB 0.171 31.849 31.700 -0.038 0.000 0.778 136 D N -0.986 119.390 120.400 -0.039 0.000 2.395 136 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 136 D C 0.146 176.427 176.300 -0.032 0.000 1.146 136 D CA -0.321 53.663 54.000 -0.028 0.000 0.830 136 D CB -0.672 40.119 40.800 -0.014 0.000 0.958 136 D HN -0.055 nan 8.370 nan 0.000 0.501 137 L N -0.078 121.101 121.223 -0.074 0.000 2.473 137 L HA 0.327 4.667 4.340 -0.000 0.000 0.268 137 L C 0.135 176.991 176.870 -0.023 0.000 1.215 137 L CA -1.271 53.518 54.840 -0.084 0.000 0.823 137 L CB -0.003 41.892 42.059 -0.273 0.000 1.099 137 L HN 0.132 nan 8.230 nan 0.000 0.483 138 C N 0.320 119.639 119.300 0.032 0.000 2.562 138 C HA 0.946 5.406 4.460 -0.000 0.000 0.332 138 C C -0.059 175.002 174.990 0.120 0.000 1.201 138 C CA -0.947 58.110 59.018 0.064 0.000 1.803 138 C CB 1.006 28.794 27.740 0.080 0.000 2.328 138 C HN 0.794 nan 8.230 nan 0.000 0.500 139 V N 2.134 122.119 119.914 0.118 0.000 2.487 139 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 139 V C -0.339 175.849 176.094 0.157 0.000 1.028 139 V CA -0.335 62.074 62.300 0.181 0.000 0.860 139 V CB 1.534 33.465 31.823 0.181 0.000 0.991 139 V HN 0.836 nan 8.190 nan 0.000 0.427 140 V N 4.255 124.277 119.914 0.180 0.000 2.328 140 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 140 V C -0.570 175.612 176.094 0.147 0.000 1.021 140 V CA -0.484 61.896 62.300 0.133 0.000 0.838 140 V CB 1.552 33.440 31.823 0.109 0.000 0.999 140 V HN 0.912 nan 8.190 nan 0.000 0.447 141 W N 6.234 127.488 121.300 -0.076 0.000 2.288 141 W HA 0.503 5.163 4.660 -0.000 0.000 0.325 141 W C -0.900 175.607 176.519 -0.020 0.000 1.019 141 W CA -0.598 56.714 57.345 -0.055 0.000 1.403 141 W CB 1.696 31.003 29.460 -0.255 0.000 1.226 141 W HN 0.347 nan 8.180 nan 0.000 0.391 142 V N 6.901 126.713 119.914 -0.169 0.000 2.353 142 V HA 0.213 4.333 4.120 -0.000 0.000 0.264 142 V C -0.030 175.862 176.094 -0.336 0.000 1.049 142 V CA 0.221 62.289 62.300 -0.387 0.000 0.896 142 V CB 0.789 31.973 31.823 -1.065 0.000 1.025 142 V HN 0.409 nan 8.190 nan 0.000 0.475 143 D N 3.093 123.483 120.400 -0.017 0.000 2.623 143 D HA 0.500 5.139 4.640 -0.000 0.000 0.241 143 D C 0.479 176.815 176.300 0.059 0.000 1.241 143 D CA -0.022 54.046 54.000 0.112 0.000 0.788 143 D CB 2.651 43.762 40.800 0.518 0.000 1.413 143 D HN 0.344 nan 8.370 nan 0.000 0.429 144 A N 1.173 123.982 122.820 -0.019 0.000 2.072 144 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 144 A C 0.274 177.614 177.584 -0.406 0.000 1.156 144 A CA 1.150 53.027 52.037 -0.265 0.000 0.701 144 A CB -0.331 18.409 19.000 -0.434 0.000 0.816 144 A HN 0.565 nan 8.150 nan 0.000 0.458 145 H N -3.514 115.591 119.070 0.058 0.000 2.710 145 H HA 0.672 5.228 4.556 -0.000 0.000 0.361 145 H C 0.844 176.151 175.328 -0.034 0.000 1.175 145 H CA -0.200 55.843 56.048 -0.008 0.000 1.206 145 H CB 1.608 31.372 29.762 0.005 0.000 1.750 145 H HN 0.017 nan 8.280 nan 0.000 0.553 146 A N 0.019 122.766 122.820 -0.122 0.000 2.132 146 A HA 0.009 4.329 4.320 -0.000 0.000 0.213 146 A C 0.174 177.607 177.584 -0.251 0.000 1.154 146 A CA 0.466 52.222 52.037 -0.469 0.000 0.753 146 A CB -0.394 18.157 19.000 -0.749 0.000 0.826 146 A HN 0.837 nan 8.150 nan 0.000 0.469 147 D N -1.418 118.926 120.400 -0.094 0.000 2.702 147 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 147 D C 0.210 176.391 176.300 -0.198 0.000 1.164 147 D CA 0.983 54.924 54.000 -0.098 0.000 0.638 147 D CB -1.167 39.624 40.800 -0.014 0.000 1.041 147 D HN 0.619 nan 8.370 nan 0.000 0.422 148 I N -0.620 119.834 120.570 -0.193 0.000 3.833 148 I HA 0.005 4.175 4.170 -0.000 0.000 0.328 148 I C 0.255 176.270 176.117 -0.170 0.000 1.554 148 I CA -0.292 60.885 61.300 -0.205 0.000 1.116 148 I CB 0.165 38.046 38.000 -0.198 0.000 1.182 148 I HN -0.134 nan 8.210 nan 0.000 0.459 149 N N 1.970 120.592 118.700 -0.129 0.000 2.518 149 N HA 0.111 4.851 4.740 -0.000 0.000 0.266 149 N C 0.143 175.558 175.510 -0.158 0.000 1.196 149 N CA 0.417 53.406 53.050 -0.103 0.000 0.947 149 N CB 1.157 39.612 38.487 -0.053 0.000 1.098 149 N HN 0.257 nan 8.380 nan 0.000 0.450 150 T N -0.858 113.601 114.554 -0.157 0.000 2.912 150 T HA 0.387 4.737 4.350 -0.000 0.000 0.280 150 T C -1.902 172.720 174.700 -0.129 0.000 0.989 150 T CA -1.722 60.242 62.100 -0.226 0.000 0.995 150 T CB 1.716 70.465 68.868 -0.198 0.000 1.077 150 T HN 0.138 nan 8.240 nan 0.000 0.531 151 P HA 0.034 nan 4.420 nan 0.000 0.223 151 P C 0.951 178.249 177.300 -0.003 0.000 1.144 151 P CA 0.393 63.489 63.100 -0.007 0.000 0.783 151 P CB 0.037 31.757 31.700 0.034 0.000 0.771 152 L N -1.654 119.549 121.223 -0.032 0.000 2.607 152 L HA 0.116 4.456 4.340 -0.000 0.000 0.228 152 L C 1.695 178.539 176.870 -0.043 0.000 1.123 152 L CA 1.499 56.321 54.840 -0.030 0.000 0.890 152 L CB -1.345 40.694 42.059 -0.033 0.000 1.103 152 L HN 0.084 nan 8.230 nan 0.000 0.468 153 T N -7.059 107.467 114.554 -0.048 0.000 2.955 153 T HA 0.077 4.427 4.350 -0.000 0.000 0.251 153 T C 1.143 175.823 174.700 -0.033 0.000 1.002 153 T CA 0.193 62.264 62.100 -0.049 0.000 0.970 153 T CB -0.141 68.693 68.868 -0.056 0.000 1.091 153 T HN 0.040 nan 8.240 nan 0.000 0.495 154 T N 1.434 115.975 114.554 -0.023 0.000 2.791 154 T HA 0.223 4.573 4.350 -0.000 0.000 0.323 154 T C 0.984 175.684 174.700 0.000 0.000 1.082 154 T CA 0.431 62.529 62.100 -0.003 0.000 1.084 154 T CB 0.454 69.334 68.868 0.019 0.000 0.992 154 T HN 0.322 nan 8.240 nan 0.000 0.547 155 S N 0.459 116.165 115.700 0.009 0.000 2.665 155 S HA 0.054 4.524 4.470 -0.000 0.000 0.240 155 S C 2.272 176.882 174.600 0.017 0.000 1.081 155 S CA 0.333 58.537 58.200 0.008 0.000 0.887 155 S CB 0.144 63.347 63.200 0.006 0.000 0.805 155 S HN 0.849 nan 8.310 nan 0.000 0.486 156 S N 0.945 116.662 115.700 0.029 0.000 2.439 156 S HA 0.338 4.808 4.470 -0.000 0.000 0.224 156 S C 1.793 176.415 174.600 0.036 0.000 1.029 156 S CA 0.977 59.199 58.200 0.035 0.000 0.946 156 S CB -0.311 62.921 63.200 0.054 0.000 0.797 156 S HN 0.842 nan 8.310 nan 0.000 0.504 157 G N 1.691 110.518 108.800 0.046 0.000 2.199 157 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 157 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 157 G C -0.159 174.780 174.900 0.066 0.000 0.982 157 G CA -0.001 45.130 45.100 0.052 0.000 0.632 157 G HN 0.530 nan 8.290 nan 0.000 0.529 158 N N 0.608 119.349 118.700 0.067 0.000 2.468 158 N HA 0.292 5.032 4.740 -0.000 0.000 0.265 158 N C 1.557 177.159 175.510 0.153 0.000 1.199 158 N CA 0.039 53.120 53.050 0.052 0.000 0.928 158 N CB 1.093 39.575 38.487 -0.008 0.000 1.059 158 N HN 0.246 nan 8.380 nan 0.000 0.467 159 L N 1.632 122.950 121.223 0.158 0.000 2.465 159 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 159 L C 1.927 179.011 176.870 0.357 0.000 1.145 159 L CA 0.607 55.607 54.840 0.266 0.000 0.834 159 L CB -0.414 41.814 42.059 0.281 0.000 0.944 159 L HN 0.706 nan 8.230 nan 0.000 0.451 160 H N -2.595 116.583 119.070 0.181 0.000 2.563 160 H HA 0.056 4.612 4.556 -0.000 0.000 0.272 160 H C 1.673 177.102 175.328 0.169 0.000 1.005 160 H CA 0.405 56.576 56.048 0.205 0.000 1.171 160 H CB 0.049 29.927 29.762 0.194 0.000 1.351 160 H HN 0.214 nan 8.280 nan 0.000 0.602 161 G N 0.165 109.144 108.800 0.299 0.000 3.277 161 G HA2 0.051 4.011 3.960 -0.000 0.000 0.243 161 G HA3 0.051 4.011 3.960 -0.000 0.000 0.243 161 G C 0.801 175.737 174.900 0.060 0.000 1.107 161 G CA -0.283 44.865 45.100 0.079 0.000 0.771 161 G HN 0.449 nan 8.290 nan 0.000 0.544 162 Q N -0.528 119.354 119.800 0.136 0.000 2.140 162 Q HA 0.101 4.441 4.340 -0.000 0.000 0.227 162 Q C -1.306 174.763 176.000 0.114 0.000 0.798 162 Q CA -0.819 55.023 55.803 0.065 0.000 0.987 162 Q CB 0.903 29.718 28.738 0.130 0.000 1.161 162 Q HN 0.197 nan 8.270 nan 0.000 0.480 163 P HA -0.255 nan 4.420 nan 0.000 0.216 163 P C 1.375 178.728 177.300 0.089 0.000 1.167 163 P CA 1.430 64.693 63.100 0.272 0.000 0.914 163 P CB 0.065 31.926 31.700 0.270 0.000 0.793 164 V N -0.678 119.112 119.914 -0.207 0.000 2.568 164 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 164 V C 2.402 178.347 176.094 -0.249 0.000 1.072 164 V CA 2.181 64.296 62.300 -0.308 0.000 1.084 164 V CB -1.431 30.090 31.823 -0.502 0.000 0.676 164 V HN 0.184 nan 8.190 nan 0.000 0.469 165 S N 0.059 115.561 115.700 -0.330 0.000 2.368 165 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 165 S C 1.520 175.837 174.600 -0.471 0.000 1.030 165 S CA 1.657 59.564 58.200 -0.489 0.000 0.999 165 S CB -0.367 62.384 63.200 -0.747 0.000 0.844 165 S HN 0.667 nan 8.310 nan 0.000 0.459 166 F N 0.762 120.673 119.950 -0.065 0.000 2.802 166 F HA 0.261 4.788 4.527 -0.000 0.000 0.300 166 F C 1.528 177.271 175.800 -0.095 0.000 1.168 166 F CA 0.232 58.198 58.000 -0.056 0.000 1.433 166 F CB -0.274 38.744 39.000 0.030 0.000 1.115 166 F HN 0.118 nan 8.300 nan 0.000 0.582 167 L N -0.810 120.421 121.223 0.013 0.000 2.425 167 L HA 0.189 4.529 4.340 -0.000 0.000 0.215 167 L C 0.681 177.502 176.870 -0.081 0.000 1.065 167 L CA 0.088 54.910 54.840 -0.029 0.000 0.842 167 L CB -0.005 42.043 42.059 -0.019 0.000 1.033 167 L HN -0.045 nan 8.230 nan 0.000 0.474 168 L N 0.615 121.758 121.223 -0.134 0.000 2.380 168 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 168 L C 1.454 178.234 176.870 -0.150 0.000 1.138 168 L CA 0.121 54.867 54.840 -0.157 0.000 0.832 168 L CB 1.102 43.027 42.059 -0.224 0.000 1.124 168 L HN 0.138 nan 8.230 nan 0.000 0.454 169 R N 1.456 121.885 120.500 -0.117 0.000 2.090 169 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 169 R C 1.434 177.669 176.300 -0.109 0.000 1.110 169 R CA 1.234 57.279 56.100 -0.092 0.000 0.973 169 R CB 0.246 30.512 30.300 -0.057 0.000 0.869 169 R HN 0.649 nan 8.270 nan 0.000 0.440 170 E N -0.169 119.940 120.200 -0.151 0.000 2.418 170 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 170 E C 1.111 177.531 176.600 -0.299 0.000 1.026 170 E CA 0.509 56.821 56.400 -0.147 0.000 0.862 170 E CB 0.194 29.851 29.700 -0.073 0.000 0.799 170 E HN 0.200 nan 8.360 nan 0.000 0.518 171 L N 0.299 121.295 121.223 -0.377 0.000 2.354 171 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 171 L C 2.053 178.815 176.870 -0.179 0.000 1.091 171 L CA 0.868 55.492 54.840 -0.359 0.000 0.828 171 L CB -0.432 41.381 42.059 -0.410 0.000 0.973 171 L HN 0.134 nan 8.230 nan 0.000 0.461 172 Q N -0.944 118.774 119.800 -0.138 0.000 2.344 172 Q HA -0.303 4.037 4.340 -0.000 0.000 0.212 172 Q C 1.296 177.266 176.000 -0.050 0.000 0.991 172 Q CA 2.076 57.830 55.803 -0.083 0.000 0.897 172 Q CB -0.601 28.104 28.738 -0.055 0.000 0.915 172 Q HN 0.427 nan 8.270 nan 0.000 0.438 173 D N 0.816 121.194 120.400 -0.035 0.000 2.277 173 D HA -0.022 4.617 4.640 -0.000 0.000 0.208 173 D C 0.617 176.915 176.300 -0.005 0.000 0.962 173 D CA 0.781 54.778 54.000 -0.006 0.000 0.865 173 D CB 0.276 41.088 40.800 0.021 0.000 0.939 173 D HN 0.376 nan 8.370 nan 0.000 0.510 174 K N -0.221 120.166 120.400 -0.021 0.000 2.478 174 K HA 0.204 4.524 4.320 -0.000 0.000 0.205 174 K C -0.466 176.097 176.600 -0.061 0.000 1.033 174 K CA -0.098 56.177 56.287 -0.020 0.000 1.091 174 K CB 2.291 34.800 32.500 0.015 0.000 0.844 174 K HN -0.168 nan 8.250 nan 0.000 0.507 175 V N 3.331 123.197 119.914 -0.079 0.000 2.293 175 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 175 V C -2.364 173.704 176.094 -0.044 0.000 1.021 175 V CA -2.117 60.114 62.300 -0.115 0.000 0.815 175 V CB 0.631 32.345 31.823 -0.182 0.000 1.025 175 V HN 0.062 nan 8.190 nan 0.000 0.448 176 P HA 0.116 nan 4.420 nan 0.000 0.267 176 P C -0.406 176.892 177.300 -0.003 0.000 1.200 176 P CA -0.155 62.956 63.100 0.019 0.000 0.772 176 P CB 0.351 32.094 31.700 0.071 0.000 0.855 177 Q N 2.049 121.835 119.800 -0.023 0.000 2.294 177 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 177 Q C -0.930 174.913 176.000 -0.262 0.000 0.955 177 Q CA -0.764 54.992 55.803 -0.079 0.000 0.936 177 Q CB 0.401 29.117 28.738 -0.035 0.000 1.188 177 Q HN 0.170 nan 8.270 nan 0.000 0.420 178 L N 3.701 124.676 121.223 -0.414 0.000 2.416 178 L HA 0.510 4.850 4.340 -0.000 0.000 0.262 178 L C -2.150 174.471 176.870 -0.414 0.000 1.093 178 L CA -2.404 52.009 54.840 -0.712 0.000 0.801 178 L CB 0.233 41.724 42.059 -0.946 0.000 1.191 178 L HN 0.594 nan 8.230 nan 0.000 0.459 179 P HA 0.305 nan 4.420 nan 0.000 0.271 179 P C 0.486 177.850 177.300 0.108 0.000 1.220 179 P CA 0.418 63.458 63.100 -0.101 0.000 0.768 179 P CB 0.770 32.429 31.700 -0.068 0.000 0.848 180 G N 1.775 110.675 108.800 0.167 0.000 2.176 180 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 180 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 180 G C 0.388 175.492 174.900 0.340 0.000 0.979 180 G CA -0.346 44.901 45.100 0.245 0.000 0.641 180 G HN 0.434 nan 8.290 nan 0.000 0.530 181 F N 1.423 121.338 119.950 -0.058 0.000 2.661 181 F HA 0.321 4.848 4.527 -0.000 0.000 0.306 181 F C 2.195 177.828 175.800 -0.277 0.000 1.094 181 F CA 0.621 58.471 58.000 -0.250 0.000 1.254 181 F CB 0.361 39.137 39.000 -0.374 0.000 1.040 181 F HN 0.140 nan 8.300 nan 0.000 0.562 182 S N 1.017 116.774 115.700 0.095 0.000 2.378 182 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 182 S C 2.081 176.697 174.600 0.026 0.000 1.052 182 S CA 2.104 60.345 58.200 0.067 0.000 1.084 182 S CB -0.782 62.491 63.200 0.121 0.000 0.950 182 S HN 0.718 nan 8.310 nan 0.000 0.440 183 W N 2.311 123.599 121.300 -0.021 0.000 2.342 183 W HA 0.040 4.700 4.660 -0.000 0.000 0.297 183 W C 0.553 177.053 176.519 -0.032 0.000 1.213 183 W CA 0.134 57.459 57.345 -0.034 0.000 1.251 183 W CB -1.318 28.105 29.460 -0.062 0.000 1.136 183 W HN 0.151 nan 8.180 nan 0.000 0.526 184 I N 3.000 122.877 120.570 -1.156 0.000 2.775 184 I HA -0.078 4.092 4.170 -0.000 0.000 0.290 184 I C 0.371 176.274 176.117 -0.357 0.000 1.203 184 I CA 0.873 61.573 61.300 -1.001 0.000 1.433 184 I CB 0.065 37.444 38.000 -1.034 0.000 1.354 184 I HN -0.233 nan 8.210 nan 0.000 0.579 185 K N 8.960 129.227 120.400 -0.222 0.000 2.613 185 K HA 0.449 4.769 4.320 -0.000 0.000 0.248 185 K C -2.650 173.907 176.600 -0.072 0.000 0.959 185 K CA -1.896 54.334 56.287 -0.095 0.000 0.855 185 K CB 1.251 33.728 32.500 -0.038 0.000 1.143 185 K HN 0.054 nan 8.250 nan 0.000 0.437 186 P HA -0.118 nan 4.420 nan 0.000 0.257 186 P C 0.089 177.363 177.300 -0.044 0.000 1.162 186 P CA -0.104 62.966 63.100 -0.050 0.000 0.762 186 P CB 0.144 31.813 31.700 -0.051 0.000 0.753 187 C N 4.287 123.560 119.300 -0.045 0.000 2.877 187 C HA 0.283 4.743 4.460 -0.000 0.000 0.273 187 C C 1.337 176.302 174.990 -0.041 0.000 1.717 187 C CA -0.133 58.863 59.018 -0.038 0.000 1.786 187 C CB -1.075 26.645 27.740 -0.034 0.000 1.687 187 C HN 0.526 nan 8.230 nan 0.000 0.748 188 I N 3.627 124.168 120.570 -0.048 0.000 2.779 188 I HA 0.423 4.593 4.170 -0.000 0.000 0.285 188 I C 0.258 176.344 176.117 -0.052 0.000 1.134 188 I CA 0.363 61.636 61.300 -0.046 0.000 1.398 188 I CB 0.306 38.279 38.000 -0.045 0.000 1.404 188 I HN 0.628 nan 8.210 nan 0.000 0.587 189 S N 3.182 118.858 115.700 -0.040 0.000 2.652 189 S HA 0.232 4.702 4.470 -0.000 0.000 0.270 189 S C 1.202 175.776 174.600 -0.042 0.000 1.243 189 S CA -0.088 58.090 58.200 -0.038 0.000 0.999 189 S CB 1.178 64.367 63.200 -0.018 0.000 0.973 189 S HN 0.845 nan 8.310 nan 0.000 0.544 190 S N 0.617 116.294 115.700 -0.040 0.000 2.469 190 S HA -0.040 4.430 4.470 -0.000 0.000 0.238 190 S C 1.518 176.115 174.600 -0.004 0.000 0.998 190 S CA 0.499 58.681 58.200 -0.031 0.000 0.957 190 S CB -0.809 62.393 63.200 0.003 0.000 0.764 190 S HN 1.111 nan 8.310 nan 0.000 0.514 191 A N 0.657 123.478 122.820 0.001 0.000 2.275 191 A HA 0.443 4.763 4.320 -0.000 0.000 0.212 191 A C 1.769 179.359 177.584 0.011 0.000 1.201 191 A CA 0.266 52.308 52.037 0.009 0.000 0.843 191 A CB -0.152 18.855 19.000 0.011 0.000 0.873 191 A HN 0.451 nan 8.150 nan 0.000 0.492 192 S N -0.329 115.371 115.700 0.000 0.000 2.582 192 S HA 0.381 4.851 4.470 -0.000 0.000 0.234 192 S C 0.048 174.652 174.600 0.008 0.000 0.961 192 S CA -0.163 58.042 58.200 0.009 0.000 0.953 192 S CB -0.312 62.889 63.200 0.000 0.000 0.800 192 S HN 0.566 nan 8.310 nan 0.000 0.471 193 I N 0.880 121.441 120.570 -0.015 0.000 2.569 193 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 193 I C -1.779 174.300 176.117 -0.064 0.000 1.088 193 I CA -0.759 60.508 61.300 -0.053 0.000 1.047 193 I CB 1.700 39.611 38.000 -0.150 0.000 1.237 193 I HN -0.226 nan 8.210 nan 0.000 0.421 194 V N 7.645 127.540 119.914 -0.031 0.000 2.540 194 V HA 0.421 4.541 4.120 -0.000 0.000 0.302 194 V C -0.989 175.142 176.094 0.061 0.000 1.035 194 V CA -0.480 61.850 62.300 0.050 0.000 0.873 194 V CB 1.776 33.686 31.823 0.145 0.000 0.992 194 V HN 0.548 nan 8.190 nan 0.000 0.428 195 Y N 4.556 124.970 120.300 0.190 0.000 2.320 195 Y HA 0.659 5.209 4.550 -0.000 0.000 0.324 195 Y C 0.318 176.362 175.900 0.240 0.000 1.190 195 Y CA -0.521 57.709 58.100 0.216 0.000 1.215 195 Y CB 1.332 39.881 38.460 0.148 0.000 1.221 195 Y HN 0.400 nan 8.280 nan 0.000 0.486 196 I N 1.634 122.409 120.570 0.341 0.000 2.500 196 I HA 0.417 4.586 4.170 -0.000 0.000 0.286 196 I C 0.376 176.547 176.117 0.089 0.000 1.063 196 I CA -0.433 60.990 61.300 0.205 0.000 1.062 196 I CB 1.905 39.943 38.000 0.064 0.000 1.223 196 I HN 0.847 nan 8.210 nan 0.000 0.435 197 G N 5.213 114.068 108.800 0.092 0.000 2.184 197 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.206 197 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.206 197 G C 0.159 175.059 174.900 -0.001 0.000 0.995 197 G CA -0.699 44.406 45.100 0.008 0.000 0.651 197 G HN 0.462 nan 8.290 nan 0.000 0.511 198 L N 0.551 121.790 121.223 0.027 0.000 2.559 198 L HA 0.269 4.609 4.340 -0.000 0.000 0.282 198 L C 1.679 178.509 176.870 -0.066 0.000 1.232 198 L CA 1.422 56.224 54.840 -0.065 0.000 0.885 198 L CB 0.378 42.347 42.059 -0.151 0.000 1.131 198 L HN 0.589 nan 8.230 nan 0.000 0.498 199 R N 0.950 121.377 120.500 -0.122 0.000 2.452 199 R HA 0.170 4.510 4.340 -0.000 0.000 0.345 199 R C -0.855 175.378 176.300 -0.112 0.000 0.798 199 R CA -0.350 55.695 56.100 -0.091 0.000 1.050 199 R CB 0.283 30.541 30.300 -0.071 0.000 1.726 199 R HN 0.614 nan 8.270 nan 0.000 0.510 200 D N 1.060 121.369 120.400 -0.150 0.000 2.584 200 D HA 0.204 4.844 4.640 -0.000 0.000 0.238 200 D C -1.546 174.727 176.300 -0.045 0.000 1.302 200 D CA -0.241 53.704 54.000 -0.092 0.000 0.884 200 D CB 1.685 42.423 40.800 -0.103 0.000 1.456 200 D HN 0.054 nan 8.370 nan 0.000 0.528 201 V N 2.434 122.311 119.914 -0.063 0.000 2.459 201 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 201 V C 0.185 176.260 176.094 -0.032 0.000 1.029 201 V CA -0.914 61.344 62.300 -0.070 0.000 0.874 201 V CB 1.746 33.493 31.823 -0.127 0.000 0.985 201 V HN 0.391 nan 8.190 nan 0.000 0.438 202 D N 5.619 126.008 120.400 -0.018 0.000 2.362 202 D HA 0.205 4.845 4.640 -0.000 0.000 0.242 202 D C -1.521 174.785 176.300 0.010 0.000 1.132 202 D CA -1.558 52.438 54.000 -0.006 0.000 0.907 202 D CB 1.534 42.331 40.800 -0.005 0.000 1.195 202 D HN 0.232 nan 8.370 nan 0.000 0.429 203 P HA -0.138 nan 4.420 nan 0.000 0.216 203 P C -1.471 175.884 177.300 0.092 0.000 1.154 203 P CA 1.682 64.805 63.100 0.038 0.000 0.865 203 P CB -0.506 31.197 31.700 0.006 0.000 0.789 204 P HA -0.129 nan 4.420 nan 0.000 0.217 204 P C 1.433 178.790 177.300 0.095 0.000 1.151 204 P CA 1.359 64.488 63.100 0.048 0.000 0.828 204 P CB -0.326 31.364 31.700 -0.015 0.000 0.788 205 E N -1.503 118.716 120.200 0.033 0.000 2.077 205 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 205 E C 2.119 178.705 176.600 -0.023 0.000 0.989 205 E CA 0.811 57.194 56.400 -0.028 0.000 0.800 205 E CB -0.613 29.028 29.700 -0.098 0.000 0.746 205 E HN 0.423 nan 8.360 nan 0.000 0.452 206 H N -0.053 118.978 119.070 -0.064 0.000 2.352 206 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 206 H C 2.021 177.349 175.328 -0.000 0.000 1.097 206 H CA 1.523 57.526 56.048 -0.075 0.000 1.311 206 H CB -0.154 29.577 29.762 -0.051 0.000 1.377 206 H HN 0.174 nan 8.280 nan 0.000 0.504 207 F N 1.058 121.020 119.950 0.021 0.000 2.102 207 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 207 F C 2.498 178.275 175.800 -0.038 0.000 1.105 207 F CA 1.363 59.360 58.000 -0.004 0.000 1.239 207 F CB -0.434 38.574 39.000 0.014 0.000 0.991 207 F HN 0.054 nan 8.300 nan 0.000 0.474 208 I N -0.017 120.668 120.570 0.192 0.000 2.179 208 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 208 I C 2.363 178.523 176.117 0.073 0.000 1.088 208 I CA 1.324 62.739 61.300 0.192 0.000 1.357 208 I CB -0.644 37.447 38.000 0.151 0.000 1.051 208 I HN 0.192 nan 8.210 nan 0.000 0.409 209 L N 0.372 121.551 121.223 -0.073 0.000 1.989 209 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 209 L C 2.715 179.524 176.870 -0.103 0.000 1.071 209 L CA 1.407 56.192 54.840 -0.092 0.000 0.749 209 L CB -0.745 41.159 42.059 -0.257 0.000 0.890 209 L HN 0.185 nan 8.230 nan 0.000 0.431 210 K N -0.084 120.162 120.400 -0.257 0.000 2.057 210 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 210 K C 1.823 178.243 176.600 -0.301 0.000 1.049 210 K CA 1.223 57.346 56.287 -0.273 0.000 0.931 210 K CB -0.796 31.494 32.500 -0.349 0.000 0.714 210 K HN 0.375 nan 8.250 nan 0.000 0.440 211 N N -0.043 118.395 118.700 -0.437 0.000 2.223 211 N HA -0.156 4.583 4.740 -0.000 0.000 0.185 211 N C 0.670 175.830 175.510 -0.582 0.000 1.016 211 N CA 1.029 53.727 53.050 -0.588 0.000 0.863 211 N CB 0.139 38.137 38.487 -0.814 0.000 0.983 211 N HN 0.227 nan 8.380 nan 0.000 0.429 212 Y N 0.175 120.386 120.300 -0.149 0.000 2.555 212 Y HA 0.189 4.739 4.550 -0.000 0.000 0.259 212 Y C -0.133 175.720 175.900 -0.078 0.000 1.179 212 Y CA -0.458 57.586 58.100 -0.094 0.000 1.230 212 Y CB 0.365 38.783 38.460 -0.071 0.000 1.146 212 Y HN -0.072 nan 8.280 nan 0.000 0.526 213 D N 0.764 121.158 120.400 -0.010 0.000 2.751 213 D HA -0.211 4.429 4.640 -0.000 0.000 0.233 213 D C -0.541 175.770 176.300 0.018 0.000 1.149 213 D CA 0.570 54.556 54.000 -0.024 0.000 0.682 213 D CB -1.022 39.754 40.800 -0.041 0.000 1.068 213 D HN 0.321 nan 8.370 nan 0.000 0.429 214 I N 0.964 121.576 120.570 0.071 0.000 2.556 214 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 214 I C 1.078 177.278 176.117 0.138 0.000 1.114 214 I CA -0.286 61.079 61.300 0.109 0.000 1.418 214 I CB 0.616 38.710 38.000 0.156 0.000 1.394 214 I HN -0.034 nan 8.210 nan 0.000 0.552 215 Q N 6.592 126.432 119.800 0.067 0.000 2.327 215 Q HA 0.328 4.668 4.340 -0.000 0.000 0.254 215 Q C -0.996 175.047 176.000 0.072 0.000 0.952 215 Q CA -0.011 55.752 55.803 -0.067 0.000 0.884 215 Q CB 1.425 30.104 28.738 -0.100 0.000 1.224 215 Q HN 0.595 nan 8.270 nan 0.000 0.422 216 Y N -1.435 118.697 120.300 -0.279 0.000 2.604 216 Y HA 0.615 5.165 4.550 -0.000 0.000 0.331 216 Y C -1.674 173.925 175.900 -0.503 0.000 1.158 216 Y CA -1.580 56.414 58.100 -0.177 0.000 1.056 216 Y CB 0.890 39.332 38.460 -0.030 0.000 1.330 216 Y HN 0.322 nan 8.280 nan 0.000 0.457 217 F N 2.564 122.632 119.950 0.197 0.000 2.434 217 F HA 0.533 5.060 4.527 -0.000 0.000 0.367 217 F C 0.423 176.316 175.800 0.154 0.000 1.093 217 F CA -0.742 57.310 58.000 0.085 0.000 1.085 217 F CB 1.601 40.610 39.000 0.015 0.000 1.322 217 F HN 0.703 nan 8.300 nan 0.000 0.452 218 S N 2.433 118.314 115.700 0.302 0.000 2.596 218 S HA 0.124 4.593 4.470 -0.000 0.000 0.260 218 S C 1.465 176.147 174.600 0.136 0.000 1.336 218 S CA -0.800 57.522 58.200 0.203 0.000 0.993 218 S CB 0.757 64.071 63.200 0.190 0.000 0.923 218 S HN 0.533 nan 8.310 nan 0.000 0.567 219 M N 0.573 120.218 119.600 0.075 0.000 2.195 219 M HA -0.101 4.379 4.480 -0.000 0.000 0.260 219 M C 2.236 178.570 176.300 0.056 0.000 1.066 219 M CA 1.723 57.054 55.300 0.051 0.000 1.089 219 M CB -1.669 30.945 32.600 0.024 0.000 1.377 219 M HN 0.953 nan 8.290 nan 0.000 0.411 220 R N 0.622 121.160 120.500 0.062 0.000 2.066 220 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 220 R C 1.601 177.941 176.300 0.066 0.000 1.131 220 R CA 1.845 57.978 56.100 0.055 0.000 0.955 220 R CB -0.243 30.088 30.300 0.052 0.000 0.851 220 R HN 0.279 nan 8.270 nan 0.000 0.432 221 D N 0.560 121.019 120.400 0.099 0.000 2.182 221 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 221 D C 1.967 178.334 176.300 0.112 0.000 0.986 221 D CA 1.445 55.522 54.000 0.128 0.000 0.847 221 D CB -0.047 40.882 40.800 0.215 0.000 0.942 221 D HN 0.410 nan 8.370 nan 0.000 0.467 222 I N 1.220 121.844 120.570 0.090 0.000 2.286 222 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 222 I C 1.810 177.933 176.117 0.011 0.000 1.104 222 I CA 0.861 62.180 61.300 0.032 0.000 1.397 222 I CB -0.116 37.898 38.000 0.023 0.000 1.072 222 I HN -0.181 nan 8.210 nan 0.000 0.417 223 D N 0.588 121.002 120.400 0.022 0.000 2.178 223 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 223 D C 2.175 178.479 176.300 0.008 0.000 0.980 223 D CA 1.035 55.042 54.000 0.013 0.000 0.842 223 D CB -0.243 40.568 40.800 0.018 0.000 0.948 223 D HN 0.348 nan 8.370 nan 0.000 0.472 224 R N 0.257 120.767 120.500 0.017 0.000 2.090 224 R HA 0.057 4.397 4.340 -0.000 0.000 0.219 224 R C 1.913 178.216 176.300 0.005 0.000 1.100 224 R CA 0.514 56.623 56.100 0.014 0.000 0.991 224 R CB 0.005 30.319 30.300 0.024 0.000 0.893 224 R HN 0.162 nan 8.270 nan 0.000 0.443 225 L N -0.143 121.082 121.223 0.003 0.000 2.556 225 L HA 0.365 4.705 4.340 -0.000 0.000 0.226 225 L C 0.547 177.387 176.870 -0.050 0.000 1.089 225 L CA 0.264 55.094 54.840 -0.017 0.000 0.864 225 L CB 0.509 42.561 42.059 -0.011 0.000 1.067 225 L HN 0.440 nan 8.230 nan 0.000 0.477 226 G N 0.692 109.458 108.800 -0.057 0.000 2.777 226 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 226 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 226 G C 0.119 174.940 174.900 -0.132 0.000 1.177 226 G CA -0.262 44.784 45.100 -0.090 0.000 0.775 226 G HN -0.016 nan 8.290 nan 0.000 0.613 227 I N 0.727 121.204 120.570 -0.155 0.000 2.315 227 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 227 I C 2.597 178.609 176.117 -0.176 0.000 1.125 227 I CA 2.820 64.020 61.300 -0.166 0.000 1.392 227 I CB -0.178 37.729 38.000 -0.155 0.000 1.065 227 I HN 0.772 nan 8.210 nan 0.000 0.424 228 Q N 0.195 119.852 119.800 -0.238 0.000 2.046 228 Q HA -0.290 4.050 4.340 -0.000 0.000 0.200 228 Q C 2.268 178.229 176.000 -0.064 0.000 0.975 228 Q CA 1.991 57.729 55.803 -0.107 0.000 0.836 228 Q CB -0.106 28.545 28.738 -0.144 0.000 0.896 228 Q HN 0.402 nan 8.270 nan 0.000 0.428 229 K N -0.083 120.252 120.400 -0.108 0.000 2.097 229 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 229 K C 1.908 178.374 176.600 -0.223 0.000 1.050 229 K CA 1.104 57.324 56.287 -0.112 0.000 0.938 229 K CB -0.388 32.060 32.500 -0.087 0.000 0.718 229 K HN 0.066 nan 8.250 nan 0.000 0.442 230 V N 0.905 120.624 119.914 -0.325 0.000 2.287 230 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 230 V C 2.344 178.046 176.094 -0.654 0.000 1.053 230 V CA 1.912 63.808 62.300 -0.672 0.000 1.027 230 V CB -0.462 31.020 31.823 -0.568 0.000 0.646 230 V HN 0.378 nan 8.190 nan 0.000 0.447 231 M N -0.591 118.773 119.600 -0.393 0.000 2.159 231 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 231 M C 2.196 178.291 176.300 -0.340 0.000 1.063 231 M CA 1.424 56.462 55.300 -0.437 0.000 1.110 231 M CB -1.303 31.170 32.600 -0.212 0.000 1.374 231 M HN 0.462 nan 8.290 nan 0.000 0.411 232 E N 0.215 120.338 120.200 -0.129 0.000 2.058 232 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 232 E C 2.173 178.762 176.600 -0.017 0.000 0.997 232 E CA 1.177 57.580 56.400 0.004 0.000 0.801 232 E CB -0.431 29.271 29.700 0.003 0.000 0.746 232 E HN 0.574 nan 8.360 nan 0.000 0.450 233 R N 0.371 120.800 120.500 -0.118 0.000 2.066 233 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 233 R C 2.843 179.153 176.300 0.017 0.000 1.131 233 R CA 1.832 57.911 56.100 -0.036 0.000 0.955 233 R CB -0.745 29.544 30.300 -0.019 0.000 0.851 233 R HN 0.317 nan 8.270 nan 0.000 0.432 234 T N -0.560 113.907 114.554 -0.146 0.000 2.746 234 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 234 T C 1.699 176.411 174.700 0.021 0.000 1.039 234 T CA 1.117 63.200 62.100 -0.028 0.000 1.142 234 T CB -0.280 68.478 68.868 -0.184 0.000 0.866 234 T HN 0.029 nan 8.240 nan 0.000 0.444 235 F N 2.140 122.108 119.950 0.031 0.000 2.293 235 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 235 F C 2.396 178.213 175.800 0.028 0.000 1.086 235 F CA -0.006 58.008 58.000 0.024 0.000 1.375 235 F CB -0.852 38.151 39.000 0.005 0.000 1.045 235 F HN 0.226 nan 8.300 nan 0.000 0.516 236 D N -0.099 120.418 120.400 0.196 0.000 2.097 236 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 236 D C 2.440 178.806 176.300 0.111 0.000 0.984 236 D CA 0.830 54.907 54.000 0.128 0.000 0.826 236 D CB -0.055 40.802 40.800 0.094 0.000 0.973 236 D HN 0.058 nan 8.370 nan 0.000 0.460 237 L N 0.727 122.020 121.223 0.117 0.000 2.046 237 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 237 L C 2.531 179.458 176.870 0.094 0.000 1.077 237 L CA 1.187 56.084 54.840 0.096 0.000 0.747 237 L CB -1.263 40.858 42.059 0.103 0.000 0.896 237 L HN 0.113 nan 8.230 nan 0.000 0.432 238 L N -0.670 120.630 121.223 0.130 0.000 2.084 238 L HA -0.010 4.330 4.340 -0.000 0.000 0.202 238 L C 1.738 178.671 176.870 0.104 0.000 1.074 238 L CA 0.871 55.785 54.840 0.125 0.000 0.757 238 L CB -0.155 42.008 42.059 0.173 0.000 0.918 238 L HN 0.217 nan 8.230 nan 0.000 0.444 239 I N -3.658 116.985 120.570 0.121 0.000 3.762 239 I HA 0.355 4.525 4.170 -0.000 0.000 0.333 239 I C 1.613 177.758 176.117 0.047 0.000 1.566 239 I CA -0.059 61.278 61.300 0.060 0.000 1.129 239 I CB -0.083 37.925 38.000 0.013 0.000 1.218 239 I HN -0.017 nan 8.210 nan 0.000 0.456 240 G N 2.594 111.431 108.800 0.063 0.000 2.418 240 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 240 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 240 G C 1.445 176.362 174.900 0.029 0.000 1.158 240 G CA 0.772 45.902 45.100 0.050 0.000 0.771 240 G HN 0.404 nan 8.290 nan 0.000 0.545 241 K N -0.424 119.991 120.400 0.025 0.000 2.352 241 K HA 0.241 4.561 4.320 -0.000 0.000 0.194 241 K C 0.912 177.517 176.600 0.009 0.000 1.038 241 K CA 0.110 56.406 56.287 0.015 0.000 1.023 241 K CB 0.406 32.915 32.500 0.014 0.000 0.840 241 K HN 0.504 nan 8.250 nan 0.000 0.519 242 R N -0.578 119.927 120.500 0.009 0.000 2.664 242 R HA 0.244 4.584 4.340 -0.000 0.000 0.266 242 R C -1.394 174.904 176.300 -0.004 0.000 1.046 242 R CA -0.888 55.213 56.100 0.001 0.000 0.885 242 R CB 0.610 30.912 30.300 0.003 0.000 1.254 242 R HN -0.251 nan 8.270 nan 0.000 0.465 243 Q N 2.043 121.836 119.800 -0.013 0.000 2.373 243 Q HA 0.302 4.642 4.340 -0.000 0.000 0.255 243 Q C -0.308 175.688 176.000 -0.007 0.000 0.980 243 Q CA 0.216 56.005 55.803 -0.022 0.000 0.882 243 Q CB 1.214 29.935 28.738 -0.028 0.000 1.249 243 Q HN 0.744 nan 8.270 nan 0.000 0.438 244 R N -0.184 120.313 120.500 -0.004 0.000 2.709 244 R HA 0.528 4.868 4.340 -0.000 0.000 0.270 244 R C -3.016 173.300 176.300 0.027 0.000 1.038 244 R CA -1.799 54.309 56.100 0.014 0.000 0.872 244 R CB 0.045 30.354 30.300 0.015 0.000 1.259 244 R HN 0.217 nan 8.270 nan 0.000 0.473 245 P HA 0.105 nan 4.420 nan 0.000 0.265 245 P C -0.705 176.660 177.300 0.110 0.000 1.193 245 P CA 0.100 63.258 63.100 0.097 0.000 0.765 245 P CB 0.446 32.219 31.700 0.122 0.000 0.823 246 I N 2.913 123.573 120.570 0.149 0.000 2.354 246 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 246 I C 0.270 176.538 176.117 0.252 0.000 0.989 246 I CA -0.594 60.806 61.300 0.167 0.000 1.188 246 I CB 1.016 39.084 38.000 0.114 0.000 1.342 246 I HN 0.409 nan 8.210 nan 0.000 0.457 247 H N 6.520 125.704 119.070 0.190 0.000 2.581 247 H HA 0.433 4.989 4.556 -0.000 0.000 0.308 247 H C -1.182 174.237 175.328 0.151 0.000 1.040 247 H CA -0.669 55.518 56.048 0.231 0.000 1.231 247 H CB 1.225 31.146 29.762 0.265 0.000 1.396 247 H HN 0.410 nan 8.280 nan 0.000 0.467 248 L N 4.814 125.961 121.223 -0.126 0.000 2.259 248 L HA 0.357 4.697 4.340 -0.000 0.000 0.288 248 L C -0.531 176.287 176.870 -0.087 0.000 1.051 248 L CA 0.072 54.893 54.840 -0.032 0.000 0.824 248 L CB 0.909 42.965 42.059 -0.005 0.000 1.206 248 L HN 0.539 nan 8.230 nan 0.000 0.429 249 S N 5.295 120.972 115.700 -0.037 0.000 2.404 249 S HA 0.430 4.900 4.470 -0.000 0.000 0.309 249 S C -0.841 173.594 174.600 -0.274 0.000 1.076 249 S CA -0.370 57.723 58.200 -0.179 0.000 1.095 249 S CB -0.197 62.751 63.200 -0.420 0.000 0.972 249 S HN 0.429 nan 8.310 nan 0.000 0.484 250 F N 4.850 124.619 119.950 -0.301 0.000 2.347 250 F HA 0.350 4.877 4.527 -0.000 0.000 0.366 250 F C 0.092 175.719 175.800 -0.288 0.000 1.107 250 F CA -1.310 56.538 58.000 -0.254 0.000 1.058 250 F CB 0.754 39.660 39.000 -0.156 0.000 1.236 250 F HN 0.430 nan 8.300 nan 0.000 0.456 251 D N 4.934 125.224 120.400 -0.183 0.000 2.312 251 D HA 0.028 4.668 4.640 -0.000 0.000 0.252 251 D C 1.194 177.579 176.300 0.141 0.000 1.150 251 D CA 0.055 53.997 54.000 -0.096 0.000 0.870 251 D CB 1.145 41.944 40.800 -0.000 0.000 1.153 251 D HN 0.650 nan 8.370 nan 0.000 0.457 252 I N 3.275 123.985 120.570 0.232 0.000 2.700 252 I HA -0.234 3.936 4.170 -0.000 0.000 0.261 252 I C 1.314 177.620 176.117 0.316 0.000 1.219 252 I CA 1.104 62.624 61.300 0.367 0.000 1.463 252 I CB -0.033 38.135 38.000 0.281 0.000 1.092 252 I HN 0.395 nan 8.210 nan 0.000 0.452 253 D N 0.132 120.655 120.400 0.205 0.000 2.363 253 D HA -0.021 4.619 4.640 -0.000 0.000 0.226 253 D C 1.843 178.208 176.300 0.109 0.000 1.020 253 D CA 0.841 54.954 54.000 0.189 0.000 0.892 253 D CB -0.374 40.557 40.800 0.218 0.000 0.900 253 D HN 0.316 nan 8.370 nan 0.000 0.531 254 A N -0.359 122.467 122.820 0.010 0.000 2.014 254 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 254 A C 0.555 178.072 177.584 -0.112 0.000 1.163 254 A CA 0.125 52.069 52.037 -0.155 0.000 0.652 254 A CB -0.543 18.192 19.000 -0.442 0.000 0.808 254 A HN 0.173 nan 8.150 nan 0.000 0.449 255 F N 0.769 120.790 119.950 0.118 0.000 2.406 255 F HA 0.228 4.755 4.527 -0.000 0.000 0.327 255 F C 0.874 176.730 175.800 0.093 0.000 1.153 255 F CA -1.274 56.801 58.000 0.126 0.000 1.218 255 F CB 0.379 39.477 39.000 0.163 0.000 1.215 255 F HN 0.121 nan 8.300 nan 0.000 0.570 256 D N 2.856 123.446 120.400 0.317 0.000 2.414 256 D HA 0.026 4.666 4.640 -0.000 0.000 0.242 256 D C -1.759 174.642 176.300 0.168 0.000 1.129 256 D CA -1.175 52.936 54.000 0.186 0.000 0.885 256 D CB 1.566 42.456 40.800 0.151 0.000 1.198 256 D HN 0.183 nan 8.370 nan 0.000 0.437 257 P HA -0.168 nan 4.420 nan 0.000 0.218 257 P C 1.232 178.584 177.300 0.087 0.000 1.146 257 P CA 1.716 64.879 63.100 0.106 0.000 0.820 257 P CB 0.047 31.798 31.700 0.085 0.000 0.778 258 T N -4.300 110.301 114.554 0.079 0.000 2.995 258 T HA -0.047 4.302 4.350 -0.000 0.000 0.269 258 T C 1.504 176.233 174.700 0.049 0.000 1.091 258 T CA 0.813 62.947 62.100 0.057 0.000 1.128 258 T CB -0.583 68.315 68.868 0.050 0.000 0.891 258 T HN -0.100 nan 8.240 nan 0.000 0.492 259 L N 0.651 121.916 121.223 0.070 0.000 2.316 259 L HA 0.543 4.883 4.340 -0.000 0.000 0.207 259 L C 1.656 178.539 176.870 0.021 0.000 1.070 259 L CA 0.426 55.284 54.840 0.030 0.000 0.820 259 L CB -0.924 41.151 42.059 0.026 0.000 0.992 259 L HN 0.450 nan 8.230 nan 0.000 0.466 260 A N -0.653 122.220 122.820 0.090 0.000 3.105 260 A HA 0.546 4.866 4.320 -0.000 0.000 0.336 260 A C -1.803 175.847 177.584 0.110 0.000 1.042 260 A CA -0.823 51.280 52.037 0.109 0.000 0.851 260 A CB 0.242 19.367 19.000 0.208 0.000 1.068 260 A HN 0.042 nan 8.150 nan 0.000 0.477 261 P HA -0.108 nan 4.420 nan 0.000 0.214 261 P C 1.036 178.382 177.300 0.076 0.000 1.162 261 P CA 1.639 64.782 63.100 0.071 0.000 0.879 261 P CB 0.223 31.953 31.700 0.050 0.000 0.786 262 A N -0.157 122.706 122.820 0.070 0.000 3.092 262 A HA 0.251 4.571 4.320 -0.000 0.000 0.278 262 A C 0.395 178.034 177.584 0.091 0.000 1.956 262 A CA 1.000 53.080 52.037 0.072 0.000 1.501 262 A CB -1.583 17.454 19.000 0.061 0.000 0.977 262 A HN 0.136 nan 8.150 nan 0.000 0.607 263 T N -0.641 113.973 114.554 0.099 0.000 2.853 263 T HA 0.509 4.859 4.350 -0.000 0.000 0.311 263 T C 1.277 176.045 174.700 0.114 0.000 1.307 263 T CA 0.240 62.409 62.100 0.116 0.000 1.019 263 T CB 1.293 70.244 68.868 0.139 0.000 1.264 263 T HN 0.537 nan 8.240 nan 0.000 0.497 264 G N 0.931 109.806 108.800 0.126 0.000 2.421 264 G HA2 0.099 4.059 3.960 -0.000 0.000 0.217 264 G HA3 0.099 4.059 3.960 -0.000 0.000 0.217 264 G C 0.667 175.642 174.900 0.125 0.000 1.143 264 G CA 1.199 46.374 45.100 0.125 0.000 0.784 264 G HN 1.005 nan 8.290 nan 0.000 0.541 265 T N -0.578 114.059 114.554 0.139 0.000 3.317 265 T HA 0.558 4.908 4.350 -0.000 0.000 0.361 265 T C -3.084 171.736 174.700 0.200 0.000 1.499 265 T CA -1.818 60.372 62.100 0.150 0.000 1.529 265 T CB 2.217 71.138 68.868 0.089 0.000 0.997 265 T HN -0.162 nan 8.240 nan 0.000 0.624 266 P HA 0.364 nan 4.420 nan 0.000 0.268 266 P C -0.781 176.585 177.300 0.109 0.000 1.204 266 P CA -0.273 62.902 63.100 0.126 0.000 0.768 266 P CB 0.866 32.625 31.700 0.099 0.000 0.842 267 V N 4.126 124.088 119.914 0.080 0.000 2.612 267 V HA 0.183 4.303 4.120 -0.000 0.000 0.301 267 V C 0.308 176.421 176.094 0.031 0.000 1.059 267 V CA -0.925 61.397 62.300 0.037 0.000 0.886 267 V CB 1.955 33.760 31.823 -0.031 0.000 1.007 267 V HN 0.441 nan 8.190 nan 0.000 0.426 268 V N 1.824 121.757 119.914 0.033 0.000 3.096 268 V HA 0.784 4.904 4.120 -0.000 0.000 0.306 268 V C 1.142 177.253 176.094 0.027 0.000 1.088 268 V CA 0.686 63.008 62.300 0.036 0.000 1.129 268 V CB 0.734 32.577 31.823 0.033 0.000 1.014 268 V HN 2.094 nan 8.190 nan 0.000 0.486 269 G N 1.753 110.576 108.800 0.038 0.000 2.248 269 G HA2 0.032 3.992 3.960 -0.000 0.000 0.263 269 G HA3 0.032 3.992 3.960 -0.000 0.000 0.263 269 G C 0.364 175.286 174.900 0.035 0.000 1.082 269 G CA 0.225 45.346 45.100 0.035 0.000 0.863 269 G HN 1.791 nan 8.290 nan 0.000 0.495 270 G N -1.293 107.540 108.800 0.055 0.000 2.583 270 G HA2 0.703 4.663 3.960 -0.000 0.000 0.280 270 G HA3 0.703 4.663 3.960 -0.000 0.000 0.280 270 G C 0.597 175.546 174.900 0.082 0.000 1.376 270 G CA -1.111 44.021 45.100 0.054 0.000 1.043 270 G HN 0.652 nan 8.290 nan 0.000 0.538 271 L N -0.194 121.073 121.223 0.072 0.000 2.499 271 L HA 0.163 4.503 4.340 -0.000 0.000 0.281 271 L C 1.108 178.140 176.870 0.272 0.000 1.234 271 L CA 0.145 55.048 54.840 0.105 0.000 0.839 271 L CB 0.606 42.634 42.059 -0.051 0.000 1.104 271 L HN 0.350 nan 8.230 nan 0.000 0.500 272 T N 0.219 114.923 114.554 0.250 0.000 2.922 272 T HA 0.100 4.450 4.350 -0.000 0.000 0.285 272 T C 0.639 175.574 174.700 0.392 0.000 1.005 272 T CA -0.202 62.062 62.100 0.272 0.000 1.061 272 T CB 0.728 69.700 68.868 0.173 0.000 1.007 272 T HN 0.477 nan 8.240 nan 0.000 0.502 273 Y N 3.666 124.077 120.300 0.186 0.000 2.151 273 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 273 Y C 2.480 178.493 175.900 0.189 0.000 1.166 273 Y CA 1.700 59.860 58.100 0.101 0.000 1.163 273 Y CB 0.079 38.514 38.460 -0.042 0.000 0.974 273 Y HN 0.563 nan 8.280 nan 0.000 0.511 274 R N 0.128 120.820 120.500 0.320 0.000 2.096 274 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 274 R C 2.122 178.535 176.300 0.189 0.000 1.127 274 R CA 1.815 58.056 56.100 0.235 0.000 0.968 274 R CB -0.322 30.104 30.300 0.210 0.000 0.861 274 R HN 0.541 nan 8.270 nan 0.000 0.440 275 E N -0.379 119.931 120.200 0.183 0.000 2.072 275 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 275 E C 2.108 178.827 176.600 0.198 0.000 0.985 275 E CA 1.046 57.540 56.400 0.157 0.000 0.801 275 E CB -0.183 29.578 29.700 0.101 0.000 0.750 275 E HN 0.449 nan 8.360 nan 0.000 0.452 276 G N 0.918 109.882 108.800 0.273 0.000 2.418 276 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 276 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 276 G C 1.522 176.545 174.900 0.206 0.000 1.158 276 G CA 0.773 46.067 45.100 0.324 0.000 0.771 276 G HN 0.086 nan 8.290 nan 0.000 0.545 277 M N -1.029 118.599 119.600 0.047 0.000 2.296 277 M HA 0.140 4.620 4.480 -0.000 0.000 0.265 277 M C 2.072 178.397 176.300 0.042 0.000 1.064 277 M CA 0.769 56.037 55.300 -0.054 0.000 1.109 277 M CB -0.331 32.162 32.600 -0.179 0.000 1.396 277 M HN 0.361 nan 8.290 nan 0.000 0.430 278 Y N -0.275 120.036 120.300 0.017 0.000 2.220 278 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 278 Y C 1.877 177.798 175.900 0.036 0.000 1.129 278 Y CA 1.675 59.792 58.100 0.028 0.000 1.161 278 Y CB -0.081 38.394 38.460 0.025 0.000 0.997 278 Y HN 0.137 nan 8.280 nan 0.000 0.522 279 I N -0.541 120.144 120.570 0.192 0.000 2.127 279 I HA -0.388 3.781 4.170 -0.000 0.000 0.241 279 I C 2.642 178.812 176.117 0.088 0.000 1.075 279 I CA 1.295 62.670 61.300 0.125 0.000 1.334 279 I CB -0.812 37.264 38.000 0.128 0.000 1.040 279 I HN 0.274 nan 8.210 nan 0.000 0.405 280 A N 0.706 123.571 122.820 0.075 0.000 1.873 280 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 280 A C 2.185 179.761 177.584 -0.013 0.000 1.193 280 A CA 2.142 54.185 52.037 0.010 0.000 0.629 280 A CB -0.842 18.124 19.000 -0.056 0.000 0.826 280 A HN 0.495 nan 8.150 nan 0.000 0.447 281 E N -0.955 119.207 120.200 -0.063 0.000 2.085 281 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 281 E C 2.075 178.653 176.600 -0.038 0.000 0.994 281 E CA 1.369 57.717 56.400 -0.086 0.000 0.801 281 E CB -0.150 29.429 29.700 -0.202 0.000 0.743 281 E HN 0.622 nan 8.360 nan 0.000 0.453 282 E N 0.893 121.058 120.200 -0.058 0.000 2.072 282 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 282 E C 1.871 178.588 176.600 0.195 0.000 0.985 282 E CA 0.744 57.187 56.400 0.072 0.000 0.801 282 E CB -0.092 29.694 29.700 0.143 0.000 0.750 282 E HN 0.241 nan 8.360 nan 0.000 0.452 283 I N -0.187 120.517 120.570 0.225 0.000 2.226 283 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 283 I C 2.266 178.373 176.117 -0.016 0.000 1.100 283 I CA 1.525 62.944 61.300 0.198 0.000 1.374 283 I CB -0.291 37.806 38.000 0.161 0.000 1.057 283 I HN 0.272 nan 8.210 nan 0.000 0.413 284 H N 1.373 120.389 119.070 -0.090 0.000 2.422 284 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 284 H C 1.954 177.218 175.328 -0.107 0.000 1.098 284 H CA 1.752 57.726 56.048 -0.123 0.000 1.315 284 H CB -0.040 29.655 29.762 -0.111 0.000 1.382 284 H HN 0.223 nan 8.280 nan 0.000 0.523 285 N N -0.377 118.244 118.700 -0.132 0.000 2.381 285 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 285 N C 1.801 177.155 175.510 -0.260 0.000 1.025 285 N CA 1.511 54.457 53.050 -0.173 0.000 0.888 285 N CB -0.272 38.179 38.487 -0.059 0.000 0.965 285 N HN 0.686 nan 8.380 nan 0.000 0.438 286 T N -2.744 111.615 114.554 -0.324 0.000 2.951 286 T HA 0.065 4.415 4.350 -0.000 0.000 0.268 286 T C 1.525 176.047 174.700 -0.297 0.000 1.073 286 T CA 1.111 62.982 62.100 -0.381 0.000 1.134 286 T CB -0.232 68.293 68.868 -0.571 0.000 0.884 286 T HN 0.250 nan 8.240 nan 0.000 0.479 287 G N 1.250 109.856 108.800 -0.322 0.000 2.168 287 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 287 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 287 G C 0.461 175.230 174.900 -0.218 0.000 0.997 287 G CA 0.518 45.444 45.100 -0.291 0.000 0.708 287 G HN 0.616 nan 8.290 nan 0.000 0.520 288 L N -0.642 120.468 121.223 -0.189 0.000 2.857 288 L HA 0.438 4.778 4.340 -0.000 0.000 0.249 288 L C 0.911 177.753 176.870 -0.047 0.000 1.172 288 L CA -0.659 54.116 54.840 -0.110 0.000 0.980 288 L CB 0.457 42.453 42.059 -0.104 0.000 1.299 288 L HN 0.218 nan 8.230 nan 0.000 0.535 289 L N -0.471 120.709 121.223 -0.071 0.000 2.418 289 L HA 0.137 4.477 4.340 -0.000 0.000 0.274 289 L C 1.030 177.941 176.870 0.068 0.000 1.135 289 L CA 0.927 55.755 54.840 -0.020 0.000 0.870 289 L CB 1.245 43.227 42.059 -0.128 0.000 1.154 289 L HN -0.027 nan 8.230 nan 0.000 0.462 290 S N 3.099 118.879 115.700 0.133 0.000 2.545 290 S HA 0.579 5.049 4.470 -0.000 0.000 0.232 290 S C 0.116 174.703 174.600 -0.022 0.000 1.070 290 S CA 0.360 58.647 58.200 0.144 0.000 0.923 290 S CB 0.399 63.814 63.200 0.358 0.000 0.806 290 S HN 0.795 nan 8.310 nan 0.000 0.506 291 A N 0.830 123.609 122.820 -0.069 0.000 2.520 291 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 291 A C -1.697 175.714 177.584 -0.288 0.000 1.051 291 A CA -0.498 51.425 52.037 -0.189 0.000 0.690 291 A CB 1.221 20.031 19.000 -0.318 0.000 1.281 291 A HN 0.320 nan 8.150 nan 0.000 0.402 292 L N 1.510 122.629 121.223 -0.173 0.000 2.408 292 L HA 0.651 4.991 4.340 -0.000 0.000 0.268 292 L C -1.744 175.066 176.870 -0.099 0.000 0.986 292 L CA -0.599 54.140 54.840 -0.168 0.000 0.820 292 L CB 2.074 44.105 42.059 -0.046 0.000 1.303 292 L HN 0.686 nan 8.230 nan 0.000 0.411 293 D N 5.809 126.151 120.400 -0.096 0.000 2.308 293 D HA 0.345 4.985 4.640 -0.000 0.000 0.242 293 D C -0.982 175.300 176.300 -0.031 0.000 1.059 293 D CA -0.149 53.835 54.000 -0.026 0.000 0.830 293 D CB 2.979 43.788 40.800 0.014 0.000 1.161 293 D HN 0.236 nan 8.370 nan 0.000 0.494 294 L N 3.993 125.206 121.223 -0.018 0.000 2.366 294 L HA 0.319 4.659 4.340 -0.000 0.000 0.266 294 L C -0.546 176.316 176.870 -0.014 0.000 1.010 294 L CA -0.655 54.179 54.840 -0.010 0.000 0.879 294 L CB 0.673 42.723 42.059 -0.015 0.000 1.228 294 L HN 0.216 nan 8.230 nan 0.000 0.439 295 V N 2.010 121.880 119.914 -0.073 0.000 3.204 295 V HA 0.708 4.828 4.120 -0.000 0.000 0.316 295 V C 0.420 176.511 176.094 -0.004 0.000 1.160 295 V CA -0.532 61.728 62.300 -0.066 0.000 1.044 295 V CB 1.820 33.527 31.823 -0.193 0.000 1.136 295 V HN 0.696 nan 8.190 nan 0.000 0.455 296 E N -1.377 118.852 120.200 0.048 0.000 3.286 296 E HA -0.158 4.192 4.350 -0.000 0.000 0.292 296 E C -0.038 176.626 176.600 0.106 0.000 0.928 296 E CA 0.933 57.392 56.400 0.099 0.000 0.982 296 E CB -1.829 27.936 29.700 0.109 0.000 1.500 296 E HN 0.699 nan 8.360 nan 0.000 0.441 297 V N 2.128 122.099 119.914 0.095 0.000 2.427 297 V HA 0.165 4.285 4.120 -0.000 0.000 0.268 297 V C 0.742 176.894 176.094 0.097 0.000 1.046 297 V CA -0.144 62.214 62.300 0.097 0.000 0.970 297 V CB 1.179 33.052 31.823 0.084 0.000 1.001 297 V HN 0.140 nan 8.190 nan 0.000 0.476 298 N N 7.319 126.077 118.700 0.097 0.000 2.626 298 N HA 0.361 5.100 4.740 -0.000 0.000 0.249 298 N C -2.078 173.484 175.510 0.086 0.000 1.021 298 N CA -1.980 51.128 53.050 0.098 0.000 0.886 298 N CB 2.442 40.985 38.487 0.093 0.000 1.149 298 N HN 0.172 nan 8.380 nan 0.000 0.517 299 P HA -0.127 nan 4.420 nan 0.000 0.216 299 P C 0.910 178.233 177.300 0.040 0.000 1.150 299 P CA 1.357 64.489 63.100 0.054 0.000 0.837 299 P CB 0.390 32.114 31.700 0.041 0.000 0.786 300 Q N -0.889 118.943 119.800 0.053 0.000 2.364 300 Q HA -0.060 4.279 4.340 -0.000 0.000 0.209 300 Q C 1.793 177.817 176.000 0.041 0.000 0.977 300 Q CA 0.855 56.681 55.803 0.039 0.000 0.885 300 Q CB -0.513 28.263 28.738 0.062 0.000 0.941 300 Q HN 0.375 nan 8.270 nan 0.000 0.464 301 L N 0.331 121.584 121.223 0.051 0.000 2.554 301 L HA 0.146 4.486 4.340 -0.000 0.000 0.226 301 L C 0.888 177.784 176.870 0.043 0.000 1.137 301 L CA -0.575 54.294 54.840 0.050 0.000 0.863 301 L CB -0.116 41.980 42.059 0.062 0.000 0.985 301 L HN 0.012 nan 8.230 nan 0.000 0.451 302 A N -0.311 122.531 122.820 0.037 0.000 2.425 302 A HA 0.189 4.509 4.320 -0.000 0.000 0.249 302 A C 1.281 178.879 177.584 0.023 0.000 1.084 302 A CA 0.005 52.060 52.037 0.031 0.000 0.781 302 A CB 0.427 19.442 19.000 0.025 0.000 1.019 302 A HN 0.128 nan 8.150 nan 0.000 0.490 303 T N 1.029 115.596 114.554 0.022 0.000 2.904 303 T HA 0.051 4.401 4.350 -0.000 0.000 0.267 303 T C 0.967 175.674 174.700 0.011 0.000 1.059 303 T CA 1.596 63.706 62.100 0.017 0.000 1.137 303 T CB -0.265 68.614 68.868 0.018 0.000 0.879 303 T HN 1.023 nan 8.240 nan 0.000 0.467 304 S N -0.232 115.474 115.700 0.010 0.000 2.732 304 S HA 0.503 4.973 4.470 -0.000 0.000 0.293 304 S C 0.293 174.894 174.600 0.002 0.000 1.159 304 S CA -0.917 57.286 58.200 0.005 0.000 0.847 304 S CB 1.768 64.970 63.200 0.003 0.000 1.169 304 S HN -0.018 nan 8.310 nan 0.000 0.501 305 E N 1.228 121.427 120.200 -0.002 0.000 2.077 305 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 305 E C 1.817 178.415 176.600 -0.003 0.000 0.989 305 E CA 1.769 58.166 56.400 -0.005 0.000 0.800 305 E CB -0.429 29.267 29.700 -0.007 0.000 0.746 305 E HN 0.880 nan 8.360 nan 0.000 0.452 306 E N 1.569 121.767 120.200 -0.004 0.000 2.077 306 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 306 E C 1.745 178.343 176.600 -0.003 0.000 0.989 306 E CA 1.425 57.822 56.400 -0.006 0.000 0.800 306 E CB -0.366 29.329 29.700 -0.008 0.000 0.746 306 E HN 0.264 nan 8.360 nan 0.000 0.452 307 E N 0.662 120.864 120.200 0.003 0.000 2.118 307 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 307 E C 2.152 178.760 176.600 0.014 0.000 0.992 307 E CA 1.164 57.570 56.400 0.009 0.000 0.804 307 E CB -0.221 29.488 29.700 0.016 0.000 0.741 307 E HN 0.481 nan 8.360 nan 0.000 0.458 308 A N 1.690 124.517 122.820 0.012 0.000 1.873 308 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 308 A C 2.078 179.670 177.584 0.012 0.000 1.186 308 A CA 1.623 53.670 52.037 0.017 0.000 0.616 308 A CB -0.355 18.652 19.000 0.011 0.000 0.823 308 A HN 0.062 nan 8.150 nan 0.000 0.442 309 K N -0.880 119.522 120.400 0.004 0.000 2.097 309 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 309 K C 1.991 178.589 176.600 -0.004 0.000 1.049 309 K CA 1.792 58.079 56.287 -0.001 0.000 0.933 309 K CB -0.280 32.216 32.500 -0.006 0.000 0.717 309 K HN 0.459 nan 8.250 nan 0.000 0.442 310 T N 0.164 114.714 114.554 -0.007 0.000 2.708 310 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 310 T C 1.682 176.376 174.700 -0.011 0.000 1.037 310 T CA 1.920 64.010 62.100 -0.017 0.000 1.146 310 T CB -0.365 68.491 68.868 -0.019 0.000 0.865 310 T HN 0.369 nan 8.240 nan 0.000 0.435 311 T N 1.978 116.536 114.554 0.006 0.000 2.821 311 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 311 T C 2.400 177.112 174.700 0.019 0.000 1.046 311 T CA 1.034 63.146 62.100 0.020 0.000 1.139 311 T CB -0.508 68.388 68.868 0.047 0.000 0.871 311 T HN 0.414 nan 8.240 nan 0.000 0.454 312 A N 2.675 125.507 122.820 0.019 0.000 1.877 312 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 312 A C 2.304 179.892 177.584 0.008 0.000 1.186 312 A CA 1.447 53.495 52.037 0.019 0.000 0.620 312 A CB -0.667 18.344 19.000 0.018 0.000 0.822 312 A HN 0.377 nan 8.150 nan 0.000 0.443 313 N N -0.216 118.484 118.700 0.001 0.000 2.166 313 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 313 N C 1.609 177.121 175.510 0.003 0.000 1.019 313 N CA 1.502 54.553 53.050 0.001 0.000 0.856 313 N CB -0.521 37.963 38.487 -0.006 0.000 0.993 313 N HN 0.420 nan 8.380 nan 0.000 0.426 314 L N 1.310 122.524 121.223 -0.014 0.000 2.046 314 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 314 L C 2.149 178.976 176.870 -0.072 0.000 1.077 314 L CA 1.554 56.360 54.840 -0.057 0.000 0.747 314 L CB -1.002 40.959 42.059 -0.163 0.000 0.896 314 L HN 0.110 nan 8.230 nan 0.000 0.432 315 A N -0.991 121.811 122.820 -0.029 0.000 1.883 315 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 315 A C 2.272 179.828 177.584 -0.048 0.000 1.186 315 A CA 2.248 54.268 52.037 -0.029 0.000 0.624 315 A CB -1.209 17.796 19.000 0.009 0.000 0.822 315 A HN 0.321 nan 8.150 nan 0.000 0.444 316 V N 0.588 120.490 119.914 -0.020 0.000 2.343 316 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 316 V C 2.207 178.291 176.094 -0.017 0.000 1.051 316 V CA 2.363 64.657 62.300 -0.009 0.000 1.036 316 V CB -0.943 30.882 31.823 0.003 0.000 0.654 316 V HN 0.500 nan 8.190 nan 0.000 0.451 317 D N 0.144 120.531 120.400 -0.020 0.000 2.104 317 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 317 D C 2.161 178.409 176.300 -0.086 0.000 0.994 317 D CA 1.393 55.380 54.000 -0.022 0.000 0.830 317 D CB -0.496 40.321 40.800 0.028 0.000 0.959 317 D HN 0.303 nan 8.370 nan 0.000 0.452 318 V N 0.985 120.810 119.914 -0.149 0.000 2.332 318 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 318 V C 2.447 178.427 176.094 -0.191 0.000 1.055 318 V CA 1.244 63.396 62.300 -0.247 0.000 1.038 318 V CB -0.395 31.134 31.823 -0.490 0.000 0.651 318 V HN 0.217 nan 8.190 nan 0.000 0.450 319 I N 0.250 120.756 120.570 -0.107 0.000 2.233 319 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 319 I C 2.715 178.898 176.117 0.109 0.000 1.093 319 I CA 1.336 62.643 61.300 0.012 0.000 1.380 319 I CB -0.688 37.355 38.000 0.071 0.000 1.067 319 I HN 0.270 nan 8.210 nan 0.000 0.413 320 A N 0.046 122.905 122.820 0.065 0.000 1.865 320 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 320 A C 2.515 180.117 177.584 0.031 0.000 1.191 320 A CA 2.469 54.552 52.037 0.078 0.000 0.623 320 A CB -1.013 18.005 19.000 0.030 0.000 0.826 320 A HN 0.384 nan 8.150 nan 0.000 0.444 321 S N -0.420 115.256 115.700 -0.040 0.000 2.370 321 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 321 S C 2.125 176.646 174.600 -0.132 0.000 1.033 321 S CA 1.763 59.907 58.200 -0.093 0.000 1.011 321 S CB -0.415 62.727 63.200 -0.098 0.000 0.852 321 S HN 0.580 nan 8.310 nan 0.000 0.457 322 S N 0.071 115.674 115.700 -0.161 0.000 2.469 322 S HA 0.068 4.538 4.470 -0.000 0.000 0.238 322 S C 0.561 174.899 174.600 -0.437 0.000 0.998 322 S CA 0.703 58.724 58.200 -0.297 0.000 0.957 322 S CB -0.268 62.673 63.200 -0.432 0.000 0.764 322 S HN 0.589 nan 8.310 nan 0.000 0.514 323 F N 0.175 120.129 119.950 0.007 0.000 2.668 323 F HA 0.437 4.964 4.527 -0.000 0.000 0.301 323 F C 1.538 177.261 175.800 -0.129 0.000 1.106 323 F CA -0.067 57.971 58.000 0.064 0.000 1.289 323 F CB 0.703 39.733 39.000 0.052 0.000 1.006 323 F HN 0.213 nan 8.300 nan 0.000 0.535 324 G N -0.261 108.249 108.800 -0.483 0.000 2.336 324 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.194 324 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.194 324 G C 0.287 174.986 174.900 -0.335 0.000 0.999 324 G CA -0.491 44.180 45.100 -0.715 0.000 0.669 324 G HN 0.263 nan 8.290 nan 0.000 0.482 325 Q N 1.469 121.165 119.800 -0.174 0.000 2.300 325 Q HA 0.497 4.837 4.340 -0.000 0.000 0.280 325 Q C -0.405 175.532 176.000 -0.104 0.000 1.033 325 Q CA 0.890 56.636 55.803 -0.094 0.000 0.903 325 Q CB 0.360 29.073 28.738 -0.041 0.000 1.195 325 Q HN 0.231 nan 8.270 nan 0.000 0.386 326 T N 3.918 118.434 114.554 -0.063 0.000 2.885 326 T HA 0.359 4.709 4.350 -0.000 0.000 0.285 326 T C 0.355 175.052 174.700 -0.006 0.000 1.019 326 T CA -0.705 61.369 62.100 -0.043 0.000 1.010 326 T CB 1.163 70.009 68.868 -0.037 0.000 1.022 326 T HN 0.607 nan 8.240 nan 0.000 0.466 327 R N 0.779 121.285 120.500 0.011 0.000 2.310 327 R HA 0.123 4.463 4.340 -0.000 0.000 0.202 327 R C 1.610 177.930 176.300 0.032 0.000 0.933 327 R CA 0.285 56.408 56.100 0.039 0.000 1.054 327 R CB 0.337 30.679 30.300 0.069 0.000 0.985 327 R HN 0.620 nan 8.270 nan 0.000 0.489 328 E N 0.405 120.616 120.200 0.019 0.000 2.511 328 E HA 0.081 4.431 4.350 -0.000 0.000 0.209 328 E C 0.254 176.862 176.600 0.012 0.000 0.986 328 E CA 0.467 56.878 56.400 0.019 0.000 0.974 328 E CB 0.681 30.392 29.700 0.018 0.000 1.030 328 E HN 0.238 nan 8.360 nan 0.000 0.490 329 G N 0.000 108.804 108.800 0.007 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 45.103 45.100 0.005 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925