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 3b4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKREDGRLDH ELRPVIITRG FTENPAGSVL IEFGHTKVLC TASVTEGVPX DATA SEQUENCE XXXATGLGWL TAEYAMLPSA THSRSDRESV RGRLSGRTQE ISRLIGRSLR DATA SEQUENCE AcIDLAALGE NTIAIDCDVL QADGGTRTAA ITGAYVALAD AVTYLSAAGK DATA SEQUENCE LSDPRPLScA IAAVSVGVVD GRIRVDLPYE EDSRAEVDMN VVATDTGTLV DATA SEQUENCE EIQGTGEGAT FARSTLDKLL DMALGACDTL FAAQRDALAL PYPGVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 K N 2.479 122.879 120.400 -0.001 0.000 2.577 2 K HA 0.261 4.580 4.320 -0.002 0.000 0.210 2 K C 0.398 176.999 176.600 0.001 0.000 1.048 2 K CA -0.196 56.092 56.287 0.001 0.000 1.188 2 K CB 0.385 32.886 32.500 0.003 0.000 0.910 2 K HN 0.413 nan 8.250 nan 0.000 0.483 3 R N 0.731 121.230 120.500 -0.002 0.000 2.428 3 R HA 0.088 4.427 4.340 -0.002 0.000 0.294 3 R C 0.879 177.184 176.300 0.008 0.000 1.000 3 R CA -0.271 55.829 56.100 -0.000 0.000 0.960 3 R CB 1.108 31.402 30.300 -0.010 0.000 1.076 3 R HN 0.177 nan 8.270 nan 0.000 0.475 4 E N 1.294 121.504 120.200 0.018 0.000 2.219 4 E HA -0.230 4.119 4.350 -0.002 0.000 0.198 4 E C 0.302 176.922 176.600 0.034 0.000 0.998 4 E CA 1.860 58.277 56.400 0.028 0.000 0.818 4 E CB 0.230 29.954 29.700 0.040 0.000 0.741 4 E HN 0.601 nan 8.360 nan 0.000 0.477 5 D N -2.064 118.356 120.400 0.033 0.000 2.368 5 D HA 0.132 4.771 4.640 -0.002 0.000 0.218 5 D C 1.072 177.379 176.300 0.012 0.000 1.112 5 D CA 0.510 54.533 54.000 0.038 0.000 0.834 5 D CB 0.477 41.310 40.800 0.055 0.000 0.953 5 D HN 0.244 nan 8.370 nan 0.000 0.505 6 G N 0.361 109.162 108.800 0.002 0.000 2.176 6 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.253 6 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.253 6 G C 0.373 175.255 174.900 -0.029 0.000 0.979 6 G CA -0.149 44.945 45.100 -0.010 0.000 0.641 6 G HN 0.442 nan 8.290 nan 0.000 0.530 7 R N -0.231 120.245 120.500 -0.040 0.000 2.582 7 R HA 0.591 4.930 4.340 -0.002 0.000 0.271 7 R C 1.030 177.279 176.300 -0.085 0.000 1.078 7 R CA -0.438 55.617 56.100 -0.076 0.000 1.127 7 R CB 0.434 30.683 30.300 -0.086 0.000 1.038 7 R HN 0.279 nan 8.270 nan 0.000 0.500 8 L N 1.397 122.533 121.223 -0.145 0.000 2.456 8 L HA 0.031 4.370 4.340 -0.002 0.000 0.257 8 L C 1.111 177.886 176.870 -0.158 0.000 1.162 8 L CA -0.437 54.316 54.840 -0.145 0.000 0.808 8 L CB 0.611 42.540 42.059 -0.216 0.000 1.136 8 L HN 0.599 nan 8.230 nan 0.000 0.466 9 D N -0.365 120.011 120.400 -0.040 0.000 2.158 9 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 9 D C 1.716 178.012 176.300 -0.006 0.000 0.995 9 D CA 1.624 55.624 54.000 -0.001 0.000 0.846 9 D CB -0.063 40.768 40.800 0.053 0.000 0.941 9 D HN 0.617 nan 8.370 nan 0.000 0.456 10 H N -0.552 118.500 119.070 -0.029 0.000 2.539 10 H HA 0.267 4.823 4.556 -0.000 0.000 0.269 10 H C -0.081 175.220 175.328 -0.046 0.000 0.980 10 H CA -0.029 55.997 56.048 -0.036 0.000 1.152 10 H CB -0.072 29.671 29.762 -0.031 0.000 1.407 10 H HN 0.083 nan 8.280 nan 0.000 0.564 11 E N 1.643 121.589 120.200 -0.424 0.000 2.313 11 E HA 0.308 4.657 4.350 -0.002 0.000 0.276 11 E C -0.227 176.264 176.600 -0.182 0.000 1.031 11 E CA -0.540 55.669 56.400 -0.318 0.000 0.857 11 E CB 2.064 31.563 29.700 -0.336 0.000 1.040 11 E HN 0.221 nan 8.360 nan 0.000 0.408 12 L N 2.786 123.908 121.223 -0.168 0.000 2.453 12 L HA 0.264 4.603 4.340 -0.002 0.000 0.261 12 L C 0.959 177.720 176.870 -0.181 0.000 1.179 12 L CA -0.275 54.449 54.840 -0.194 0.000 0.813 12 L CB 0.513 42.420 42.059 -0.253 0.000 1.110 12 L HN 0.389 nan 8.230 nan 0.000 0.466 13 R N 1.488 121.876 120.500 -0.185 0.000 2.774 13 R HA 0.174 4.513 4.340 -0.002 0.000 0.269 13 R C -2.215 173.979 176.300 -0.176 0.000 1.068 13 R CA -1.441 54.571 56.100 -0.146 0.000 1.180 13 R CB -0.144 30.100 30.300 -0.093 0.000 1.077 13 R HN 0.334 nan 8.270 nan 0.000 0.513 14 P HA -0.029 nan 4.420 nan 0.000 0.263 14 P C -0.973 176.258 177.300 -0.116 0.000 1.195 14 P CA 0.238 63.267 63.100 -0.119 0.000 0.762 14 P CB 0.520 32.161 31.700 -0.099 0.000 0.799 15 V N 6.096 125.937 119.914 -0.121 0.000 2.394 15 V HA 0.368 4.487 4.120 -0.002 0.000 0.282 15 V C 0.394 176.483 176.094 -0.009 0.000 1.031 15 V CA -0.320 61.933 62.300 -0.079 0.000 0.881 15 V CB 1.023 32.748 31.823 -0.164 0.000 0.982 15 V HN 0.380 nan 8.190 nan 0.000 0.451 16 I N 6.223 126.817 120.570 0.039 0.000 2.418 16 I HA 0.521 4.690 4.170 -0.002 0.000 0.287 16 I C -0.697 175.446 176.117 0.043 0.000 1.008 16 I CA -0.388 60.929 61.300 0.027 0.000 1.104 16 I CB 1.920 39.925 38.000 0.008 0.000 1.264 16 I HN 0.400 nan 8.210 nan 0.000 0.438 17 I N 5.341 125.934 120.570 0.039 0.000 2.382 17 I HA 0.319 4.488 4.170 -0.002 0.000 0.286 17 I C -0.490 175.646 176.117 0.031 0.000 1.002 17 I CA -0.272 61.052 61.300 0.040 0.000 1.135 17 I CB 1.973 40.009 38.000 0.059 0.000 1.288 17 I HN 0.487 nan 8.210 nan 0.000 0.448 18 T N 6.061 120.629 114.554 0.023 0.000 2.893 18 T HA 0.410 4.759 4.350 -0.002 0.000 0.324 18 T C 0.091 174.826 174.700 0.058 0.000 1.082 18 T CA -0.654 61.476 62.100 0.049 0.000 0.983 18 T CB 0.562 69.483 68.868 0.088 0.000 1.005 18 T HN 0.445 nan 8.240 nan 0.000 0.475 19 R N 1.068 121.588 120.500 0.034 0.000 2.615 19 R HA 0.506 4.845 4.340 -0.002 0.000 0.270 19 R C 1.340 177.637 176.300 -0.005 0.000 1.081 19 R CA 0.150 56.252 56.100 0.005 0.000 1.154 19 R CB 0.278 30.560 30.300 -0.029 0.000 1.063 19 R HN 0.866 nan 8.270 nan 0.000 0.519 20 G N 1.455 110.226 108.800 -0.049 0.000 2.305 20 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.287 20 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.287 20 G C 0.324 175.226 174.900 0.003 0.000 1.036 20 G CA 0.532 45.586 45.100 -0.076 0.000 0.887 20 G HN 0.672 nan 8.290 nan 0.000 0.505 21 F N 1.452 121.360 119.950 -0.070 0.000 2.126 21 F HA 0.086 4.612 4.527 -0.002 0.000 0.299 21 F C 1.895 177.666 175.800 -0.049 0.000 1.096 21 F CA 2.296 60.266 58.000 -0.051 0.000 1.255 21 F CB 0.034 39.009 39.000 -0.042 0.000 0.997 21 F HN 0.467 nan 8.300 nan 0.000 0.479 22 T N -2.785 111.773 114.554 0.006 0.000 2.942 22 T HA 0.418 4.767 4.350 -0.002 0.000 0.289 22 T C 0.229 174.893 174.700 -0.060 0.000 1.044 22 T CA -0.619 61.433 62.100 -0.080 0.000 1.023 22 T CB 1.936 70.799 68.868 -0.008 0.000 1.123 22 T HN 0.225 nan 8.240 nan 0.000 0.512 23 E N -0.035 120.125 120.200 -0.068 0.000 2.473 23 E HA 0.132 4.481 4.350 -0.002 0.000 0.204 23 E C 1.377 177.956 176.600 -0.035 0.000 0.994 23 E CA -0.190 56.178 56.400 -0.053 0.000 0.945 23 E CB 0.154 29.824 29.700 -0.050 0.000 0.990 23 E HN 0.449 nan 8.360 nan 0.000 0.493 24 N N 1.044 119.721 118.700 -0.037 0.000 2.106 24 N HA -0.006 4.733 4.740 -0.002 0.000 0.188 24 N C -1.623 173.848 175.510 -0.066 0.000 1.029 24 N CA 0.778 53.805 53.050 -0.038 0.000 0.848 24 N CB -1.209 37.260 38.487 -0.030 0.000 1.007 24 N HN 0.165 nan 8.380 nan 0.000 0.423 25 P HA 0.230 nan 4.420 nan 0.000 0.276 25 P C 0.173 177.387 177.300 -0.143 0.000 1.244 25 P CA -0.180 62.861 63.100 -0.099 0.000 0.801 25 P CB 0.786 32.452 31.700 -0.057 0.000 1.006 26 A N 1.571 124.248 122.820 -0.238 0.000 1.972 26 A HA 0.192 4.511 4.320 -0.002 0.000 0.219 26 A C 1.163 178.748 177.584 0.002 0.000 1.169 26 A CA 1.662 53.526 52.037 -0.289 0.000 0.635 26 A CB -1.046 17.703 19.000 -0.419 0.000 0.810 26 A HN 0.644 nan 8.150 nan 0.000 0.446 27 G N -1.639 107.147 108.800 -0.023 0.000 2.617 27 G HA2 0.485 4.444 3.960 -0.002 0.000 0.306 27 G HA3 0.485 4.444 3.960 -0.002 0.000 0.306 27 G C -0.962 173.928 174.900 -0.018 0.000 1.360 27 G CA 0.318 45.420 45.100 0.004 0.000 0.983 27 G HN 0.490 nan 8.290 nan 0.000 0.496 28 S N 0.934 116.626 115.700 -0.014 0.000 2.609 28 S HA 0.497 4.966 4.470 -0.002 0.000 0.250 28 S C -1.121 173.502 174.600 0.039 0.000 1.112 28 S CA -0.448 57.762 58.200 0.017 0.000 1.102 28 S CB 0.878 64.097 63.200 0.033 0.000 1.124 28 S HN 0.700 nan 8.310 nan 0.000 0.460 29 V N 5.377 125.301 119.914 0.016 0.000 2.444 29 V HA 0.550 4.669 4.120 -0.002 0.000 0.294 29 V C -0.423 175.629 176.094 -0.069 0.000 1.022 29 V CA -0.812 61.487 62.300 -0.001 0.000 0.850 29 V CB 1.509 33.330 31.823 -0.002 0.000 0.992 29 V HN 0.788 nan 8.190 nan 0.000 0.426 30 L N 6.651 127.793 121.223 -0.134 0.000 2.260 30 L HA 0.599 4.938 4.340 -0.002 0.000 0.289 30 L C -0.473 176.304 176.870 -0.156 0.000 1.057 30 L CA 0.396 55.057 54.840 -0.298 0.000 0.811 30 L CB 0.692 42.346 42.059 -0.675 0.000 1.184 30 L HN 0.670 nan 8.230 nan 0.000 0.429 31 I N 4.467 124.960 120.570 -0.129 0.000 2.493 31 I HA 0.456 4.625 4.170 -0.002 0.000 0.298 31 I C -0.864 175.222 176.117 -0.051 0.000 0.998 31 I CA -0.353 60.915 61.300 -0.053 0.000 1.137 31 I CB 1.315 39.293 38.000 -0.038 0.000 1.310 31 I HN 0.687 nan 8.210 nan 0.000 0.445 32 E N 6.939 127.176 120.200 0.061 0.000 2.241 32 E HA 0.331 4.680 4.350 -0.002 0.000 0.263 32 E C -1.655 175.149 176.600 0.341 0.000 0.882 32 E CA -0.570 55.886 56.400 0.094 0.000 0.769 32 E CB 1.966 31.680 29.700 0.023 0.000 1.185 32 E HN 0.312 nan 8.360 nan 0.000 0.415 33 F N 2.368 122.290 119.950 -0.048 0.000 2.293 33 F HA 0.352 4.878 4.527 -0.001 0.000 0.370 33 F C 1.238 177.002 175.800 -0.060 0.000 1.090 33 F CA -0.468 57.504 58.000 -0.048 0.000 1.133 33 F CB 0.567 39.550 39.000 -0.028 0.000 1.360 33 F HN 0.820 nan 8.300 nan 0.000 0.489 34 G N 3.256 112.073 108.800 0.029 0.000 2.660 34 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.321 34 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.321 34 G C 1.201 176.004 174.900 -0.161 0.000 1.246 34 G CA 0.494 45.516 45.100 -0.131 0.000 1.000 34 G HN 0.604 nan 8.290 nan 0.000 0.550 35 H N 1.250 120.351 119.070 0.051 0.000 2.548 35 H HA 0.151 4.706 4.556 -0.001 0.000 0.268 35 H C 1.259 176.598 175.328 0.019 0.000 0.975 35 H CA 1.235 57.297 56.048 0.023 0.000 1.195 35 H CB -0.260 29.508 29.762 0.009 0.000 1.397 35 H HN 0.329 nan 8.280 nan 0.000 0.572 36 T N 2.341 116.975 114.554 0.133 0.000 2.870 36 T HA 0.199 4.548 4.350 -0.002 0.000 0.300 36 T C 0.434 175.139 174.700 0.008 0.000 0.989 36 T CA 0.125 62.268 62.100 0.071 0.000 1.139 36 T CB 0.933 69.844 68.868 0.071 0.000 0.920 36 T HN 0.159 nan 8.240 nan 0.000 0.537 37 K N 2.567 122.946 120.400 -0.035 0.000 2.507 37 K HA 0.617 4.936 4.320 -0.002 0.000 0.252 37 K C -1.474 175.054 176.600 -0.121 0.000 0.943 37 K CA -0.715 55.522 56.287 -0.084 0.000 0.808 37 K CB 2.157 34.607 32.500 -0.083 0.000 1.142 37 K HN 0.296 nan 8.250 nan 0.000 0.426 38 V N 3.559 123.380 119.914 -0.155 0.000 2.638 38 V HA 0.316 4.435 4.120 -0.002 0.000 0.306 38 V C -1.014 174.973 176.094 -0.178 0.000 1.052 38 V CA -1.023 61.182 62.300 -0.157 0.000 0.885 38 V CB 1.798 33.536 31.823 -0.142 0.000 0.999 38 V HN 0.569 nan 8.190 nan 0.000 0.424 39 L N 5.515 126.635 121.223 -0.173 0.000 2.261 39 L HA 0.572 4.911 4.340 -0.002 0.000 0.289 39 L C -0.341 176.471 176.870 -0.096 0.000 1.059 39 L CA 0.236 54.977 54.840 -0.164 0.000 0.816 39 L CB 0.385 42.358 42.059 -0.143 0.000 1.191 39 L HN 0.815 nan 8.230 nan 0.000 0.431 40 C N 3.861 123.116 119.300 -0.074 0.000 2.271 40 C HA 0.729 5.188 4.460 -0.002 0.000 0.323 40 C C 0.589 175.565 174.990 -0.023 0.000 1.245 40 C CA -0.595 58.398 59.018 -0.041 0.000 1.548 40 C CB 0.042 27.762 27.740 -0.032 0.000 2.214 40 C HN 0.889 nan 8.230 nan 0.000 0.477 41 T N 0.042 114.584 114.554 -0.019 0.000 2.940 41 T HA 0.844 5.193 4.350 -0.002 0.000 0.288 41 T C -0.518 174.168 174.700 -0.023 0.000 1.033 41 T CA -0.557 61.534 62.100 -0.016 0.000 1.033 41 T CB 1.929 70.791 68.868 -0.011 0.000 1.079 41 T HN 0.936 nan 8.240 nan 0.000 0.496 42 A N 1.702 124.504 122.820 -0.030 0.000 2.410 42 A HA 0.663 4.982 4.320 -0.002 0.000 0.289 42 A C -0.158 177.395 177.584 -0.053 0.000 1.200 42 A CA -0.806 51.209 52.037 -0.038 0.000 0.751 42 A CB 0.897 19.875 19.000 -0.038 0.000 1.161 42 A HN 0.763 nan 8.150 nan 0.000 0.459 43 S N 1.066 116.737 115.700 -0.047 0.000 2.462 43 S HA 0.537 5.006 4.470 -0.002 0.000 0.294 43 S C 0.009 174.581 174.600 -0.047 0.000 1.144 43 S CA -0.510 57.655 58.200 -0.058 0.000 1.088 43 S CB 1.485 64.662 63.200 -0.039 0.000 1.009 43 S HN 0.565 nan 8.310 nan 0.000 0.484 44 V N 3.475 123.349 119.914 -0.067 0.000 2.481 44 V HA 0.539 4.658 4.120 -0.002 0.000 0.286 44 V C 0.308 176.403 176.094 0.003 0.000 1.042 44 V CA -0.190 62.096 62.300 -0.023 0.000 0.928 44 V CB 1.836 33.650 31.823 -0.014 0.000 0.986 44 V HN 0.935 nan 8.190 nan 0.000 0.462 45 T N 3.121 117.693 114.554 0.029 0.000 2.907 45 T HA 0.396 4.745 4.350 -0.002 0.000 0.292 45 T C -0.794 173.937 174.700 0.050 0.000 1.043 45 T CA -0.492 61.630 62.100 0.038 0.000 1.003 45 T CB 1.899 70.791 68.868 0.040 0.000 1.084 45 T HN 0.689 nan 8.240 nan 0.000 0.483 46 E N 1.002 121.230 120.200 0.047 0.000 2.152 46 E HA 0.542 4.891 4.350 -0.002 0.000 0.285 46 E C 0.568 177.194 176.600 0.045 0.000 1.043 46 E CA 0.960 57.389 56.400 0.047 0.000 0.839 46 E CB -0.074 29.651 29.700 0.041 0.000 1.069 46 E HN 1.004 nan 8.360 nan 0.000 0.399 47 G N 1.531 110.360 108.800 0.049 0.000 2.582 47 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.222 47 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.222 47 G C -1.149 173.788 174.900 0.063 0.000 1.311 47 G CA -0.543 44.585 45.100 0.047 0.000 0.915 47 G HN 0.750 nan 8.290 nan 0.000 0.528 48 V N 1.085 121.032 119.914 0.055 0.000 3.049 48 V HA 0.772 4.891 4.120 -0.002 0.000 0.309 48 V C -1.742 174.368 176.094 0.027 0.000 1.148 48 V CA -0.514 61.828 62.300 0.069 0.000 0.990 48 V CB 1.755 33.624 31.823 0.077 0.000 1.039 48 V HN 1.117 nan 8.190 nan 0.000 0.430 55 T N -4.142 110.399 114.554 -0.020 0.000 2.953 55 T HA 0.469 4.819 4.350 -0.002 0.000 0.247 55 T C 1.526 176.228 174.700 0.004 0.000 1.029 55 T CA 1.372 63.467 62.100 -0.009 0.000 1.144 55 T CB 0.419 69.281 68.868 -0.010 0.000 0.870 55 T HN 1.809 nan 8.240 nan 0.000 0.446 56 G N 0.526 109.333 108.800 0.013 0.000 3.268 56 G HA2 0.198 4.157 3.960 -0.002 0.000 0.220 56 G HA3 0.198 4.157 3.960 -0.002 0.000 0.220 56 G C -0.661 174.262 174.900 0.038 0.000 0.942 56 G CA -0.665 44.449 45.100 0.022 0.000 0.918 56 G HN 0.404 nan 8.290 nan 0.000 0.658 57 L N 1.746 122.999 121.223 0.049 0.000 2.329 57 L HA 0.789 5.128 4.340 -0.002 0.000 0.279 57 L C 1.254 178.196 176.870 0.120 0.000 1.014 57 L CA -0.181 54.707 54.840 0.081 0.000 0.814 57 L CB 1.370 43.483 42.059 0.091 0.000 1.257 57 L HN 0.174 nan 8.230 nan 0.000 0.424 58 G N 0.881 109.761 108.800 0.134 0.000 2.647 58 G HA2 0.124 4.083 3.960 -0.002 0.000 0.271 58 G HA3 0.124 4.083 3.960 -0.002 0.000 0.271 58 G C -1.252 173.843 174.900 0.325 0.000 1.300 58 G CA -0.259 44.945 45.100 0.173 0.000 0.997 58 G HN 0.612 nan 8.290 nan 0.000 0.533 59 W N -0.529 120.782 121.300 0.019 0.000 3.217 59 W HA 0.575 5.234 4.660 -0.001 0.000 0.323 59 W C -1.941 174.590 176.519 0.021 0.000 1.216 59 W CA -0.851 56.505 57.345 0.019 0.000 1.194 59 W CB 1.789 31.260 29.460 0.017 0.000 1.397 59 W HN 0.494 nan 8.180 nan 0.000 0.537 60 L N 5.118 125.843 121.223 -0.830 0.000 2.381 60 L HA 0.566 4.905 4.340 -0.002 0.000 0.274 60 L C -0.220 176.167 176.870 -0.805 0.000 0.988 60 L CA -0.085 54.392 54.840 -0.606 0.000 0.824 60 L CB 1.986 43.805 42.059 -0.400 0.000 1.263 60 L HN 0.429 nan 8.230 nan 0.000 0.410 61 T N 1.801 116.137 114.554 -0.363 0.000 2.932 61 T HA 0.921 5.270 4.350 -0.002 0.000 0.289 61 T C -0.462 174.179 174.700 -0.099 0.000 1.039 61 T CA -0.542 61.449 62.100 -0.182 0.000 1.024 61 T CB 2.010 70.889 68.868 0.020 0.000 1.090 61 T HN 0.803 nan 8.240 nan 0.000 0.496 62 A N 1.405 124.197 122.820 -0.047 0.000 2.449 62 A HA 0.772 5.091 4.320 -0.002 0.000 0.302 62 A C -0.838 176.763 177.584 0.027 0.000 1.048 62 A CA -0.879 51.150 52.037 -0.015 0.000 0.708 62 A CB 1.352 20.340 19.000 -0.021 0.000 1.274 62 A HN 0.883 nan 8.150 nan 0.000 0.410 63 E N 0.296 120.522 120.200 0.043 0.000 2.292 63 E HA 0.428 4.777 4.350 -0.002 0.000 0.272 63 E C -1.995 174.670 176.600 0.109 0.000 0.881 63 E CA -0.472 55.970 56.400 0.070 0.000 0.754 63 E CB 2.620 32.347 29.700 0.044 0.000 1.201 63 E HN 0.648 nan 8.360 nan 0.000 0.425 64 Y N 1.759 122.052 120.300 -0.013 0.000 2.409 64 Y HA 0.729 5.278 4.550 -0.002 0.000 0.343 64 Y C -1.434 174.458 175.900 -0.014 0.000 0.973 64 Y CA -0.585 57.503 58.100 -0.019 0.000 1.064 64 Y CB 1.415 39.861 38.460 -0.022 0.000 1.207 64 Y HN 0.627 nan 8.280 nan 0.000 0.452 65 A N 6.548 129.012 122.820 -0.594 0.000 2.587 65 A HA 0.738 5.057 4.320 -0.002 0.000 0.293 65 A C -1.667 175.567 177.584 -0.583 0.000 1.087 65 A CA -1.091 50.682 52.037 -0.440 0.000 0.692 65 A CB 1.600 20.492 19.000 -0.180 0.000 1.291 65 A HN 0.785 nan 8.150 nan 0.000 0.407 66 M N 2.515 121.920 119.600 -0.325 0.000 2.227 66 M HA 0.378 4.857 4.480 -0.002 0.000 0.335 66 M C -0.698 175.530 176.300 -0.121 0.000 1.053 66 M CA -0.333 54.835 55.300 -0.219 0.000 0.973 66 M CB 1.343 33.883 32.600 -0.099 0.000 1.623 66 M HN 0.574 nan 8.290 nan 0.000 0.434 67 L N 4.328 125.486 121.223 -0.109 0.000 2.514 67 L HA 0.017 4.356 4.340 -0.002 0.000 0.280 67 L C -1.343 175.498 176.870 -0.048 0.000 1.223 67 L CA -1.204 53.594 54.840 -0.069 0.000 0.864 67 L CB 0.115 42.136 42.059 -0.063 0.000 1.118 67 L HN 0.431 nan 8.230 nan 0.000 0.494 68 P HA -0.181 nan 4.420 nan 0.000 0.216 68 P C 1.338 178.624 177.300 -0.023 0.000 1.153 68 P CA 1.355 64.442 63.100 -0.022 0.000 0.858 68 P CB 0.166 31.855 31.700 -0.018 0.000 0.789 69 S N -1.868 113.813 115.700 -0.030 0.000 2.593 69 S HA 0.263 4.732 4.470 -0.002 0.000 0.217 69 S C 1.814 176.386 174.600 -0.047 0.000 0.966 69 S CA 0.351 58.529 58.200 -0.036 0.000 0.914 69 S CB -0.838 62.340 63.200 -0.036 0.000 0.776 69 S HN 0.071 nan 8.310 nan 0.000 0.523 70 A N 2.313 125.107 122.820 -0.043 0.000 1.898 70 A HA 0.096 4.415 4.320 -0.002 0.000 0.216 70 A C 1.672 179.234 177.584 -0.037 0.000 1.181 70 A CA 1.382 53.392 52.037 -0.045 0.000 0.620 70 A CB -1.505 17.469 19.000 -0.044 0.000 0.819 70 A HN 0.708 nan 8.150 nan 0.000 0.442 71 T N -3.174 111.373 114.554 -0.011 0.000 2.813 71 T HA 0.248 4.597 4.350 -0.002 0.000 0.297 71 T C 0.898 175.592 174.700 -0.011 0.000 1.036 71 T CA 0.125 62.237 62.100 0.021 0.000 1.044 71 T CB 0.240 69.130 68.868 0.036 0.000 0.993 71 T HN 0.410 nan 8.240 nan 0.000 0.535 72 H N 0.822 119.769 119.070 -0.204 0.000 2.319 72 H HA -0.050 4.504 4.556 -0.002 0.000 0.299 72 H C 1.341 176.593 175.328 -0.127 0.000 1.092 72 H CA 1.621 57.542 56.048 -0.211 0.000 1.302 72 H CB -0.133 29.421 29.762 -0.347 0.000 1.373 72 H HN 0.731 nan 8.280 nan 0.000 0.497 73 S N 0.864 116.585 115.700 0.034 0.000 2.451 73 S HA 0.275 4.744 4.470 -0.002 0.000 0.301 73 S C -0.031 174.571 174.600 0.003 0.000 1.116 73 S CA -1.011 57.194 58.200 0.009 0.000 1.093 73 S CB 2.650 65.857 63.200 0.012 0.000 1.017 73 S HN 0.284 nan 8.310 nan 0.000 0.482 74 R N 2.195 122.692 120.500 -0.006 0.000 2.523 74 R HA 0.060 4.399 4.340 -0.002 0.000 0.281 74 R C 0.166 176.467 176.300 0.002 0.000 0.969 74 R CA 0.520 56.616 56.100 -0.007 0.000 1.093 74 R CB 0.079 30.372 30.300 -0.010 0.000 0.917 74 R HN 0.902 nan 8.270 nan 0.000 0.408 75 S N 2.830 118.532 115.700 0.003 0.000 2.651 75 S HA 0.295 4.764 4.470 -0.002 0.000 0.291 75 S C -0.615 173.987 174.600 0.004 0.000 1.141 75 S CA -1.137 57.069 58.200 0.010 0.000 1.027 75 S CB 1.839 65.050 63.200 0.018 0.000 1.043 75 S HN 0.581 nan 8.310 nan 0.000 0.530 76 D N 1.097 121.501 120.400 0.007 0.000 2.304 76 D HA 0.207 4.846 4.640 -0.002 0.000 0.247 76 D C 0.138 176.440 176.300 0.003 0.000 1.089 76 D CA -0.091 53.912 54.000 0.004 0.000 0.910 76 D CB 0.668 41.472 40.800 0.006 0.000 1.199 76 D HN 0.458 nan 8.370 nan 0.000 0.426 77 R N 1.261 121.760 120.500 -0.001 0.000 2.623 77 R HA 0.001 4.340 4.340 -0.002 0.000 0.271 77 R C 1.205 177.506 176.300 0.002 0.000 1.043 77 R CA 0.114 56.212 56.100 -0.004 0.000 1.083 77 R CB 0.692 30.988 30.300 -0.006 0.000 0.974 77 R HN 0.490 nan 8.270 nan 0.000 0.436 78 E N 0.733 120.936 120.200 0.004 0.000 2.204 78 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 78 E C 1.781 178.386 176.600 0.008 0.000 0.989 78 E CA 1.496 57.902 56.400 0.010 0.000 0.824 78 E CB 0.155 29.864 29.700 0.016 0.000 0.756 78 E HN 0.658 nan 8.360 nan 0.000 0.477 79 S N 0.189 115.891 115.700 0.004 0.000 2.402 79 S HA -0.096 4.373 4.470 -0.002 0.000 0.229 79 S C 2.132 176.734 174.600 0.004 0.000 1.021 79 S CA 0.752 58.954 58.200 0.004 0.000 0.974 79 S CB -0.263 62.937 63.200 0.000 0.000 0.800 79 S HN 0.045 nan 8.310 nan 0.000 0.484 80 V N 1.951 121.867 119.914 0.003 0.000 2.407 80 V HA 0.027 4.146 4.120 -0.002 0.000 0.245 80 V C 2.872 178.969 176.094 0.005 0.000 1.041 80 V CA 1.592 63.894 62.300 0.003 0.000 1.040 80 V CB -0.704 31.120 31.823 0.001 0.000 0.671 80 V HN 0.417 nan 8.190 nan 0.000 0.455 81 R N 0.187 120.691 120.500 0.007 0.000 2.152 81 R HA 0.007 4.346 4.340 -0.002 0.000 0.232 81 R C 1.580 177.885 176.300 0.009 0.000 1.117 81 R CA 0.883 56.988 56.100 0.008 0.000 0.981 81 R CB -0.348 29.959 30.300 0.011 0.000 0.870 81 R HN 0.626 nan 8.270 nan 0.000 0.451 82 G N 1.305 110.111 108.800 0.009 0.000 2.212 82 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.255 82 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.255 82 G C -0.262 174.645 174.900 0.012 0.000 1.062 82 G CA 0.359 45.465 45.100 0.010 0.000 0.815 82 G HN 0.383 nan 8.290 nan 0.000 0.497 83 R N -0.834 119.675 120.500 0.014 0.000 2.736 83 R HA 0.374 4.713 4.340 -0.002 0.000 0.250 83 R C -0.819 175.493 176.300 0.021 0.000 1.098 83 R CA -0.986 55.124 56.100 0.017 0.000 0.978 83 R CB 0.634 30.944 30.300 0.016 0.000 1.263 83 R HN 0.175 nan 8.270 nan 0.000 0.460 84 L N 3.508 124.746 121.223 0.025 0.000 2.331 84 L HA 0.278 4.617 4.340 -0.002 0.000 0.278 84 L C 0.770 177.661 176.870 0.035 0.000 1.106 84 L CA -0.295 54.565 54.840 0.033 0.000 0.824 84 L CB 1.528 43.609 42.059 0.037 0.000 1.142 84 L HN 0.745 nan 8.230 nan 0.000 0.443 85 S N 1.557 117.282 115.700 0.042 0.000 2.585 85 S HA 0.145 4.614 4.470 -0.002 0.000 0.273 85 S C 1.274 175.898 174.600 0.039 0.000 1.339 85 S CA -0.259 57.965 58.200 0.040 0.000 1.028 85 S CB 1.512 64.742 63.200 0.049 0.000 0.906 85 S HN 0.789 nan 8.310 nan 0.000 0.528 86 G N 1.496 110.313 108.800 0.029 0.000 2.442 86 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.219 86 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.219 86 G C 1.425 176.335 174.900 0.017 0.000 1.141 86 G CA 0.794 45.907 45.100 0.021 0.000 0.763 86 G HN 0.848 nan 8.290 nan 0.000 0.554 87 R N -0.146 120.366 120.500 0.021 0.000 2.083 87 R HA -0.097 4.242 4.340 -0.002 0.000 0.237 87 R C 2.504 178.807 176.300 0.004 0.000 1.137 87 R CA 2.008 58.112 56.100 0.006 0.000 0.951 87 R CB -0.719 29.597 30.300 0.027 0.000 0.851 87 R HN 0.298 nan 8.270 nan 0.000 0.434 88 T N 1.223 115.818 114.554 0.069 0.000 2.674 88 T HA -0.157 4.192 4.350 -0.002 0.000 0.265 88 T C 1.816 176.560 174.700 0.075 0.000 1.039 88 T CA 1.649 63.830 62.100 0.135 0.000 1.150 88 T CB -0.157 68.803 68.868 0.152 0.000 0.864 88 T HN 0.436 nan 8.240 nan 0.000 0.427 89 Q N 0.455 120.284 119.800 0.048 0.000 2.124 89 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 89 Q C 2.381 178.387 176.000 0.009 0.000 0.977 89 Q CA 1.143 56.967 55.803 0.035 0.000 0.850 89 Q CB -0.186 28.571 28.738 0.033 0.000 0.901 89 Q HN 0.624 nan 8.270 nan 0.000 0.429 90 E N 0.971 121.165 120.200 -0.011 0.000 2.038 90 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 90 E C 1.961 178.520 176.600 -0.069 0.000 1.000 90 E CA 1.034 57.414 56.400 -0.032 0.000 0.803 90 E CB -0.036 29.641 29.700 -0.038 0.000 0.750 90 E HN 0.324 nan 8.360 nan 0.000 0.448 91 I N 0.478 120.967 120.570 -0.135 0.000 2.252 91 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 91 I C 2.547 178.587 176.117 -0.127 0.000 1.102 91 I CA 0.716 61.875 61.300 -0.235 0.000 1.385 91 I CB -0.185 37.446 38.000 -0.615 0.000 1.064 91 I HN 0.043 nan 8.210 nan 0.000 0.414 92 S N 0.603 116.281 115.700 -0.037 0.000 2.370 92 S HA -0.194 4.275 4.470 -0.002 0.000 0.226 92 S C 2.094 176.700 174.600 0.010 0.000 1.033 92 S CA 1.425 59.644 58.200 0.032 0.000 1.011 92 S CB -0.290 62.952 63.200 0.070 0.000 0.852 92 S HN 0.382 nan 8.310 nan 0.000 0.457 93 R N 0.311 120.813 120.500 0.004 0.000 2.075 93 R HA 0.038 4.377 4.340 -0.002 0.000 0.232 93 R C 2.351 178.648 176.300 -0.005 0.000 1.126 93 R CA 0.965 57.071 56.100 0.011 0.000 0.963 93 R CB -0.490 29.823 30.300 0.020 0.000 0.858 93 R HN 0.277 nan 8.270 nan 0.000 0.435 94 L N 1.185 122.395 121.223 -0.023 0.000 2.046 94 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 94 L C 1.902 178.756 176.870 -0.027 0.000 1.077 94 L CA 1.652 56.476 54.840 -0.028 0.000 0.747 94 L CB -0.245 41.786 42.059 -0.047 0.000 0.896 94 L HN 0.129 nan 8.230 nan 0.000 0.432 95 I N -0.422 120.128 120.570 -0.032 0.000 2.163 95 I HA -0.240 3.929 4.170 -0.002 0.000 0.243 95 I C 2.484 178.586 176.117 -0.025 0.000 1.085 95 I CA 1.415 62.703 61.300 -0.020 0.000 1.347 95 I CB -1.229 36.769 38.000 -0.004 0.000 1.044 95 I HN 0.442 nan 8.210 nan 0.000 0.408 96 G N 0.351 109.127 108.800 -0.040 0.000 2.418 96 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 96 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 96 G C 1.804 176.648 174.900 -0.093 0.000 1.158 96 G CA 0.537 45.584 45.100 -0.089 0.000 0.771 96 G HN 0.252 nan 8.290 nan 0.000 0.545 97 R N 0.235 120.708 120.500 -0.046 0.000 2.081 97 R HA -0.038 4.301 4.340 -0.002 0.000 0.235 97 R C 2.854 179.144 176.300 -0.016 0.000 1.131 97 R CA 1.579 57.665 56.100 -0.024 0.000 0.960 97 R CB -0.173 30.128 30.300 0.002 0.000 0.856 97 R HN 0.347 nan 8.270 nan 0.000 0.436 98 S N 0.629 116.323 115.700 -0.009 0.000 2.368 98 S HA -0.083 4.386 4.470 -0.002 0.000 0.224 98 S C 1.812 176.425 174.600 0.022 0.000 1.029 98 S CA 1.057 59.261 58.200 0.008 0.000 0.988 98 S CB -0.127 63.079 63.200 0.011 0.000 0.838 98 S HN 0.270 nan 8.310 nan 0.000 0.462 99 L N 0.810 122.042 121.223 0.016 0.000 2.156 99 L HA 0.020 4.359 4.340 -0.002 0.000 0.208 99 L C 2.559 179.435 176.870 0.011 0.000 1.095 99 L CA 0.946 55.812 54.840 0.045 0.000 0.770 99 L CB -0.401 41.673 42.059 0.025 0.000 0.914 99 L HN 0.188 nan 8.230 nan 0.000 0.439 100 R N 0.151 120.621 120.500 -0.050 0.000 2.189 100 R HA -0.051 4.288 4.340 -0.002 0.000 0.223 100 R C 2.251 178.547 176.300 -0.007 0.000 1.092 100 R CA 0.933 56.992 56.100 -0.068 0.000 0.989 100 R CB -0.282 29.931 30.300 -0.145 0.000 0.876 100 R HN 0.309 nan 8.270 nan 0.000 0.457 101 A N -0.255 122.571 122.820 0.011 0.000 2.121 101 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 101 A C 1.605 179.208 177.584 0.032 0.000 1.154 101 A CA 0.811 52.862 52.037 0.023 0.000 0.679 101 A CB -0.025 18.988 19.000 0.021 0.000 0.795 101 A HN 0.382 nan 8.150 nan 0.000 0.458 102 c N -1.263 117.366 118.600 0.049 0.000 3.255 102 c HA 0.532 5.101 4.570 -0.002 0.000 0.282 102 c C 0.054 174.194 174.090 0.082 0.000 1.441 102 c CA -0.569 55.801 56.329 0.069 0.000 1.785 102 c CB -1.353 41.215 42.510 0.097 0.000 2.583 102 c HN 0.554 nan 8.230 nan 0.000 0.615 103 I N 1.035 121.639 120.570 0.056 0.000 2.436 103 I HA 0.421 4.590 4.170 -0.002 0.000 0.289 103 I C -0.773 175.366 176.117 0.037 0.000 1.010 103 I CA -0.025 61.302 61.300 0.044 0.000 1.098 103 I CB 0.832 38.845 38.000 0.022 0.000 1.266 103 I HN -0.032 nan 8.210 nan 0.000 0.434 104 D N 7.410 127.834 120.400 0.039 0.000 2.422 104 D HA 0.158 4.797 4.640 -0.002 0.000 0.227 104 D C 1.009 177.337 176.300 0.047 0.000 1.190 104 D CA 0.076 54.101 54.000 0.042 0.000 0.905 104 D CB 0.788 41.609 40.800 0.036 0.000 1.034 104 D HN 0.640 nan 8.370 nan 0.000 0.507 105 L N 2.857 124.118 121.223 0.063 0.000 2.201 105 L HA -0.112 4.227 4.340 -0.002 0.000 0.212 105 L C 2.408 179.325 176.870 0.079 0.000 1.105 105 L CA 0.793 55.683 54.840 0.084 0.000 0.775 105 L CB -0.183 41.960 42.059 0.140 0.000 0.913 105 L HN 0.377 nan 8.230 nan 0.000 0.440 106 A N 0.299 123.158 122.820 0.066 0.000 1.854 106 A HA -0.072 4.247 4.320 -0.002 0.000 0.214 106 A C 2.475 180.084 177.584 0.042 0.000 1.192 106 A CA 1.393 53.462 52.037 0.053 0.000 0.611 106 A CB -0.683 18.344 19.000 0.045 0.000 0.832 106 A HN 0.337 nan 8.150 nan 0.000 0.442 107 A N -0.898 121.944 122.820 0.037 0.000 2.178 107 A HA 0.070 4.389 4.320 -0.002 0.000 0.218 107 A C 1.978 179.579 177.584 0.029 0.000 1.157 107 A CA 1.452 53.506 52.037 0.028 0.000 0.689 107 A CB -0.491 18.524 19.000 0.025 0.000 0.787 107 A HN 0.651 nan 8.150 nan 0.000 0.465 108 L N -1.375 119.870 121.223 0.037 0.000 2.270 108 L HA 0.345 4.684 4.340 -0.002 0.000 0.210 108 L C 1.161 178.055 176.870 0.039 0.000 1.104 108 L CA 1.511 56.374 54.840 0.037 0.000 0.804 108 L CB -0.516 41.569 42.059 0.044 0.000 0.937 108 L HN 0.740 nan 8.230 nan 0.000 0.450 109 G N -0.120 108.705 108.800 0.043 0.000 2.796 109 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.571 109 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.571 109 G C -0.256 174.676 174.900 0.054 0.000 1.370 109 G CA -0.148 44.976 45.100 0.041 0.000 0.856 109 G HN 0.271 nan 8.290 nan 0.000 0.538 110 E N 1.558 121.787 120.200 0.049 0.000 2.222 110 E HA 0.141 4.490 4.350 -0.002 0.000 0.312 110 E C 0.149 176.786 176.600 0.062 0.000 1.263 110 E CA -0.140 56.294 56.400 0.057 0.000 1.356 110 E CB -0.230 29.495 29.700 0.042 0.000 1.180 110 E HN 0.357 nan 8.360 nan 0.000 0.494 111 N N 0.779 119.523 118.700 0.073 0.000 2.272 111 N HA 0.213 4.952 4.740 -0.002 0.000 0.305 111 N C -0.803 174.764 175.510 0.094 0.000 1.103 111 N CA -0.434 52.661 53.050 0.074 0.000 0.791 111 N CB 2.203 40.728 38.487 0.063 0.000 1.356 111 N HN 0.028 nan 8.380 nan 0.000 0.486 112 T N 1.200 115.809 114.554 0.092 0.000 2.797 112 T HA 0.596 4.945 4.350 -0.002 0.000 0.279 112 T C -0.389 174.343 174.700 0.053 0.000 0.991 112 T CA -0.543 61.622 62.100 0.108 0.000 0.979 112 T CB 0.235 69.194 68.868 0.152 0.000 0.943 112 T HN 0.293 nan 8.240 nan 0.000 0.444 113 I N 4.226 124.804 120.570 0.014 0.000 2.339 113 I HA 0.537 4.706 4.170 -0.002 0.000 0.290 113 I C 0.284 176.378 176.117 -0.040 0.000 0.994 113 I CA -0.984 60.304 61.300 -0.019 0.000 1.191 113 I CB 1.545 39.522 38.000 -0.037 0.000 1.343 113 I HN 0.712 nan 8.210 nan 0.000 0.458 114 A N 8.164 130.971 122.820 -0.023 0.000 2.249 114 A HA 0.623 4.942 4.320 -0.002 0.000 0.314 114 A C -0.406 177.161 177.584 -0.028 0.000 1.290 114 A CA -0.481 51.544 52.037 -0.021 0.000 0.893 114 A CB 0.303 19.304 19.000 0.002 0.000 1.165 114 A HN 0.526 nan 8.150 nan 0.000 0.530 115 I N 2.771 123.320 120.570 -0.035 0.000 2.342 115 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 115 I C -0.539 175.573 176.117 -0.010 0.000 1.010 115 I CA -0.144 61.141 61.300 -0.026 0.000 1.308 115 I CB 1.202 39.184 38.000 -0.030 0.000 1.400 115 I HN 0.533 nan 8.210 nan 0.000 0.488 116 D N 6.059 126.452 120.400 -0.011 0.000 2.492 116 D HA 0.283 4.922 4.640 -0.002 0.000 0.248 116 D C -1.088 175.200 176.300 -0.020 0.000 1.101 116 D CA -0.053 53.941 54.000 -0.011 0.000 0.840 116 D CB 2.153 42.942 40.800 -0.017 0.000 1.209 116 D HN 0.392 nan 8.370 nan 0.000 0.524 117 C N 2.512 121.802 119.300 -0.016 0.000 2.294 117 C HA 0.353 4.812 4.460 -0.002 0.000 0.319 117 C C -0.209 174.686 174.990 -0.159 0.000 1.164 117 C CA -0.922 58.073 59.018 -0.038 0.000 1.497 117 C CB -0.337 27.442 27.740 0.065 0.000 2.061 117 C HN 0.449 nan 8.230 nan 0.000 0.438 118 D N 1.831 122.134 120.400 -0.163 0.000 2.381 118 D HA 0.357 4.996 4.640 -0.002 0.000 0.235 118 D C -0.300 175.872 176.300 -0.212 0.000 1.068 118 D CA -0.221 53.648 54.000 -0.218 0.000 0.832 118 D CB 1.383 42.100 40.800 -0.138 0.000 1.101 118 D HN 0.268 nan 8.370 nan 0.000 0.515 119 V N 4.241 123.987 119.914 -0.281 0.000 2.479 119 V HA 0.024 4.143 4.120 -0.002 0.000 0.281 119 V C 1.332 177.346 176.094 -0.134 0.000 1.031 119 V CA 0.093 62.280 62.300 -0.188 0.000 1.038 119 V CB 0.585 32.304 31.823 -0.175 0.000 0.981 119 V HN 0.609 nan 8.190 nan 0.000 0.478 120 L N 3.038 124.194 121.223 -0.111 0.000 2.202 120 L HA 0.238 4.577 4.340 -0.002 0.000 0.205 120 L C 0.990 177.819 176.870 -0.068 0.000 1.083 120 L CA 0.743 55.531 54.840 -0.087 0.000 0.790 120 L CB 0.038 42.039 42.059 -0.096 0.000 0.942 120 L HN 0.687 nan 8.230 nan 0.000 0.452 121 Q N 0.088 119.852 119.800 -0.060 0.000 2.289 121 Q HA 0.637 4.976 4.340 -0.002 0.000 0.270 121 Q C -1.730 174.262 176.000 -0.013 0.000 1.038 121 Q CA -0.488 55.290 55.803 -0.043 0.000 0.812 121 Q CB 2.641 31.358 28.738 -0.035 0.000 1.300 121 Q HN 0.125 nan 8.270 nan 0.000 0.427 122 A N 3.024 125.847 122.820 0.005 0.000 2.285 122 A HA 0.482 4.802 4.320 -0.002 0.000 0.310 122 A C -0.935 176.727 177.584 0.128 0.000 1.266 122 A CA -0.386 51.693 52.037 0.070 0.000 0.832 122 A CB 0.902 19.956 19.000 0.091 0.000 1.163 122 A HN 0.724 nan 8.150 nan 0.000 0.499 123 D N 2.081 122.580 120.400 0.166 0.000 2.952 123 D HA 0.436 5.075 4.640 -0.002 0.000 0.373 123 D C 0.410 176.856 176.300 0.243 0.000 1.360 123 D CA 0.981 55.131 54.000 0.250 0.000 0.788 123 D CB 0.090 41.020 40.800 0.216 0.000 1.192 123 D HN 1.416 nan 8.370 nan 0.000 0.462 124 G N -0.591 108.345 108.800 0.226 0.000 2.716 124 G HA2 0.342 4.301 3.960 -0.002 0.000 0.686 124 G HA3 0.342 4.301 3.960 -0.002 0.000 0.686 124 G C 0.820 175.793 174.900 0.121 0.000 1.337 124 G CA -0.059 45.136 45.100 0.158 0.000 0.829 124 G HN 1.171 nan 8.290 nan 0.000 0.599 125 G N -0.187 108.664 108.800 0.085 0.000 2.198 125 G HA2 0.004 3.963 3.960 -0.002 0.000 0.260 125 G HA3 0.004 3.963 3.960 -0.002 0.000 0.260 125 G C 1.586 176.474 174.900 -0.020 0.000 1.025 125 G CA 1.770 46.913 45.100 0.071 0.000 0.769 125 G HN 2.623 nan 8.290 nan 0.000 0.507 126 T N -1.544 113.015 114.554 0.008 0.000 2.904 126 T HA -0.054 4.295 4.350 -0.002 0.000 0.267 126 T C 2.271 176.974 174.700 0.005 0.000 1.059 126 T CA 1.541 63.647 62.100 0.010 0.000 1.137 126 T CB -0.183 68.766 68.868 0.136 0.000 0.879 126 T HN 0.829 nan 8.240 nan 0.000 0.467 127 R N 1.618 122.087 120.500 -0.052 0.000 2.127 127 R HA 0.000 4.339 4.340 -0.002 0.000 0.217 127 R C 2.398 178.632 176.300 -0.110 0.000 1.074 127 R CA 1.528 57.546 56.100 -0.136 0.000 0.991 127 R CB -1.224 28.914 30.300 -0.271 0.000 0.895 127 R HN 0.535 nan 8.270 nan 0.000 0.450 128 T N -1.037 113.460 114.554 -0.096 0.000 2.857 128 T HA 0.110 4.459 4.350 -0.002 0.000 0.266 128 T C 2.258 176.841 174.700 -0.194 0.000 1.048 128 T CA 0.807 62.869 62.100 -0.064 0.000 1.139 128 T CB -0.191 68.705 68.868 0.047 0.000 0.874 128 T HN 0.326 nan 8.240 nan 0.000 0.455 129 A N 2.071 124.578 122.820 -0.522 0.000 1.902 129 A HA 0.319 4.638 4.320 -0.002 0.000 0.217 129 A C 2.830 180.164 177.584 -0.417 0.000 1.181 129 A CA 1.854 53.270 52.037 -1.034 0.000 0.623 129 A CB -1.434 16.826 19.000 -1.232 0.000 0.818 129 A HN 0.702 nan 8.150 nan 0.000 0.443 130 A N 0.065 122.761 122.820 -0.208 0.000 1.883 130 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 130 A C 2.145 179.708 177.584 -0.036 0.000 1.186 130 A CA 1.678 53.678 52.037 -0.061 0.000 0.624 130 A CB -0.660 18.393 19.000 0.089 0.000 0.822 130 A HN 0.508 nan 8.150 nan 0.000 0.444 131 I N -0.585 119.962 120.570 -0.038 0.000 2.179 131 I HA -0.231 3.938 4.170 -0.002 0.000 0.242 131 I C 2.614 178.754 176.117 0.039 0.000 1.088 131 I CA 1.819 63.121 61.300 0.003 0.000 1.357 131 I CB -0.702 37.294 38.000 -0.007 0.000 1.051 131 I HN 0.272 nan 8.210 nan 0.000 0.409 132 T N 0.333 114.897 114.554 0.016 0.000 2.720 132 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 132 T C 1.837 176.601 174.700 0.107 0.000 1.037 132 T CA 1.559 63.704 62.100 0.076 0.000 1.144 132 T CB -0.665 68.299 68.868 0.161 0.000 0.864 132 T HN 0.597 nan 8.240 nan 0.000 0.444 133 G N 0.714 109.535 108.800 0.034 0.000 2.408 133 G HA2 0.115 4.074 3.960 -0.002 0.000 0.215 133 G HA3 0.115 4.074 3.960 -0.002 0.000 0.215 133 G C 1.817 176.746 174.900 0.048 0.000 1.156 133 G CA 0.687 45.807 45.100 0.034 0.000 0.793 133 G HN 0.560 nan 8.290 nan 0.000 0.535 134 A N 0.140 122.987 122.820 0.046 0.000 1.933 134 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 134 A C 2.147 179.772 177.584 0.068 0.000 1.175 134 A CA 1.645 53.707 52.037 0.042 0.000 0.628 134 A CB -0.637 18.385 19.000 0.037 0.000 0.814 134 A HN 0.483 nan 8.150 nan 0.000 0.444 135 Y N 0.638 120.952 120.300 0.023 0.000 2.181 135 Y HA -0.175 4.374 4.550 -0.001 0.000 0.288 135 Y C 2.261 178.191 175.900 0.051 0.000 1.146 135 Y CA 1.916 60.041 58.100 0.042 0.000 1.164 135 Y CB -0.262 38.241 38.460 0.072 0.000 0.982 135 Y HN 0.072 nan 8.280 nan 0.000 0.515 136 V N 0.473 120.420 119.914 0.055 0.000 2.343 136 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 136 V C 2.693 178.743 176.094 -0.073 0.000 1.051 136 V CA 1.764 64.056 62.300 -0.014 0.000 1.036 136 V CB -1.629 30.244 31.823 0.082 0.000 0.654 136 V HN 0.560 nan 8.190 nan 0.000 0.451 137 A N 0.039 122.835 122.820 -0.041 0.000 1.902 137 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 137 A C 2.173 179.718 177.584 -0.065 0.000 1.181 137 A CA 2.114 54.130 52.037 -0.035 0.000 0.623 137 A CB -0.585 18.401 19.000 -0.022 0.000 0.818 137 A HN 0.463 nan 8.150 nan 0.000 0.443 138 L N -0.123 121.027 121.223 -0.121 0.000 2.017 138 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 138 L C 2.621 179.380 176.870 -0.185 0.000 1.073 138 L CA 2.317 57.068 54.840 -0.148 0.000 0.745 138 L CB -0.930 41.025 42.059 -0.173 0.000 0.894 138 L HN 0.332 nan 8.230 nan 0.000 0.432 139 A N -0.823 121.802 122.820 -0.326 0.000 1.908 139 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 139 A C 2.019 179.572 177.584 -0.051 0.000 1.181 139 A CA 1.972 53.861 52.037 -0.247 0.000 0.627 139 A CB -0.869 17.939 19.000 -0.321 0.000 0.818 139 A HN 0.552 nan 8.150 nan 0.000 0.445 140 D N -0.169 120.239 120.400 0.013 0.000 2.144 140 D HA 0.008 4.647 4.640 -0.002 0.000 0.200 140 D C 2.245 178.663 176.300 0.198 0.000 0.978 140 D CA 1.385 55.494 54.000 0.183 0.000 0.833 140 D CB -0.398 40.517 40.800 0.192 0.000 0.961 140 D HN 0.408 nan 8.370 nan 0.000 0.470 141 A N 0.476 123.349 122.820 0.087 0.000 1.933 141 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 141 A C 2.481 180.117 177.584 0.088 0.000 1.175 141 A CA 1.152 53.233 52.037 0.073 0.000 0.628 141 A CB -0.660 18.343 19.000 0.004 0.000 0.814 141 A HN 0.152 nan 8.150 nan 0.000 0.444 142 V N -0.457 119.477 119.914 0.033 0.000 2.358 142 V HA -0.202 3.918 4.120 -0.002 0.000 0.246 142 V C 2.720 178.819 176.094 0.010 0.000 1.047 142 V CA 2.388 64.698 62.300 0.017 0.000 1.035 142 V CB -1.171 30.642 31.823 -0.017 0.000 0.658 142 V HN 0.597 nan 8.190 nan 0.000 0.452 143 T N -0.909 113.647 114.554 0.003 0.000 2.720 143 T HA -0.252 4.097 4.350 -0.002 0.000 0.268 143 T C 1.711 176.320 174.700 -0.152 0.000 1.037 143 T CA 2.157 64.214 62.100 -0.072 0.000 1.144 143 T CB -0.371 68.455 68.868 -0.071 0.000 0.864 143 T HN 0.590 nan 8.240 nan 0.000 0.444 144 Y N 1.546 121.711 120.300 -0.224 0.000 2.114 144 Y HA -0.093 4.456 4.550 -0.002 0.000 0.284 144 Y C 2.088 177.915 175.900 -0.121 0.000 1.143 144 Y CA 1.268 59.237 58.100 -0.218 0.000 1.135 144 Y CB -0.424 37.990 38.460 -0.077 0.000 0.980 144 Y HN 0.096 nan 8.280 nan 0.000 0.499 145 L N -0.940 120.355 121.223 0.120 0.000 2.083 145 L HA -0.246 4.093 4.340 -0.002 0.000 0.209 145 L C 2.808 179.643 176.870 -0.058 0.000 1.083 145 L CA 1.565 56.434 54.840 0.050 0.000 0.752 145 L CB -0.789 41.321 42.059 0.086 0.000 0.899 145 L HN 0.252 nan 8.230 nan 0.000 0.433 146 S N -0.280 115.380 115.700 -0.068 0.000 2.356 146 S HA -0.201 4.268 4.470 -0.002 0.000 0.223 146 S C 2.122 176.650 174.600 -0.121 0.000 1.032 146 S CA 1.351 59.505 58.200 -0.077 0.000 1.005 146 S CB -0.085 63.075 63.200 -0.066 0.000 0.867 146 S HN 0.455 nan 8.310 nan 0.000 0.449 147 A N 0.929 123.635 122.820 -0.191 0.000 1.930 147 A HA 0.278 4.597 4.320 -0.002 0.000 0.217 147 A C 2.264 179.715 177.584 -0.222 0.000 1.175 147 A CA 1.634 53.540 52.037 -0.219 0.000 0.627 147 A CB -1.046 17.773 19.000 -0.302 0.000 0.815 147 A HN 0.751 nan 8.150 nan 0.000 0.443 148 A N -1.406 121.248 122.820 -0.277 0.000 2.235 148 A HA 0.398 4.717 4.320 -0.002 0.000 0.208 148 A C 1.713 179.228 177.584 -0.116 0.000 1.172 148 A CA 1.122 53.025 52.037 -0.223 0.000 0.786 148 A CB -1.109 17.728 19.000 -0.272 0.000 0.804 148 A HN 1.895 nan 8.150 nan 0.000 0.479 149 G N -0.030 108.712 108.800 -0.097 0.000 2.273 149 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.280 149 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.280 149 G C 0.428 175.308 174.900 -0.034 0.000 1.047 149 G CA 0.559 45.625 45.100 -0.057 0.000 0.869 149 G HN 0.421 nan 8.290 nan 0.000 0.502 150 K N -0.559 119.826 120.400 -0.026 0.000 2.399 150 K HA 0.339 4.658 4.320 -0.002 0.000 0.204 150 K C 0.907 177.512 176.600 0.008 0.000 1.023 150 K CA -0.000 56.286 56.287 -0.000 0.000 1.127 150 K CB 0.727 33.238 32.500 0.019 0.000 0.856 150 K HN 0.497 nan 8.250 nan 0.000 0.514 151 L N 0.814 122.036 121.223 -0.001 0.000 2.317 151 L HA 0.217 4.556 4.340 -0.002 0.000 0.281 151 L C 1.116 177.989 176.870 0.005 0.000 1.024 151 L CA -0.335 54.509 54.840 0.006 0.000 0.810 151 L CB 1.883 43.942 42.059 0.000 0.000 1.240 151 L HN -0.043 nan 8.230 nan 0.000 0.427 152 S N 0.307 116.014 115.700 0.012 0.000 2.453 152 S HA 0.004 4.473 4.470 -0.002 0.000 0.231 152 S C 0.076 174.681 174.600 0.009 0.000 1.005 152 S CA 0.662 58.869 58.200 0.011 0.000 0.949 152 S CB -0.081 63.129 63.200 0.017 0.000 0.774 152 S HN 0.606 nan 8.310 nan 0.000 0.510 153 D N -0.647 119.759 120.400 0.009 0.000 2.934 153 D HA 0.235 4.874 4.640 -0.002 0.000 0.230 153 D C -2.154 174.148 176.300 0.004 0.000 1.204 153 D CA -1.516 52.488 54.000 0.007 0.000 0.873 153 D CB 2.117 42.924 40.800 0.011 0.000 1.645 153 D HN -0.148 nan 8.370 nan 0.000 0.502 154 P HA -0.069 nan 4.420 nan 0.000 0.222 154 P C 0.003 177.302 177.300 -0.001 0.000 1.147 154 P CA 0.679 63.776 63.100 -0.005 0.000 0.790 154 P CB 0.710 32.406 31.700 -0.006 0.000 0.780 155 R N -0.451 120.052 120.500 0.006 0.000 2.718 155 R HA 0.251 4.590 4.340 -0.002 0.000 0.266 155 R C -2.068 174.243 176.300 0.018 0.000 1.776 155 R CA -1.120 54.987 56.100 0.012 0.000 1.567 155 R CB 0.948 31.256 30.300 0.013 0.000 1.336 155 R HN 0.003 nan 8.270 nan 0.000 0.619 156 P HA -0.058 nan 4.420 nan 0.000 0.229 156 P C -0.177 177.144 177.300 0.036 0.000 1.160 156 P CA 0.661 63.777 63.100 0.026 0.000 0.777 156 P CB 0.447 32.161 31.700 0.023 0.000 0.814 157 L N 0.429 121.677 121.223 0.042 0.000 2.278 157 L HA 0.143 4.482 4.340 -0.002 0.000 0.287 157 L C 1.334 178.245 176.870 0.069 0.000 1.072 157 L CA -0.111 54.774 54.840 0.074 0.000 0.819 157 L CB 0.904 43.021 42.059 0.097 0.000 1.176 157 L HN -0.014 nan 8.230 nan 0.000 0.435 158 S N 0.592 116.330 115.700 0.063 0.000 2.503 158 S HA 0.131 4.600 4.470 -0.002 0.000 0.215 158 S C 0.491 175.101 174.600 0.017 0.000 1.003 158 S CA -0.235 57.985 58.200 0.034 0.000 0.910 158 S CB -0.071 63.143 63.200 0.024 0.000 0.790 158 S HN 0.755 nan 8.310 nan 0.000 0.514 159 c N -0.639 117.981 118.600 0.034 0.000 3.295 159 c HA 0.925 5.494 4.570 -0.002 0.000 0.341 159 c C -0.576 173.479 174.090 -0.060 0.000 1.418 159 c CA -1.012 55.293 56.329 -0.040 0.000 1.240 159 c CB 0.990 43.448 42.510 -0.087 0.000 1.562 159 c HN 0.491 nan 8.230 nan 0.000 0.457 160 A N 0.763 123.407 122.820 -0.293 0.000 2.324 160 A HA 0.826 5.145 4.320 -0.002 0.000 0.330 160 A C -0.733 176.554 177.584 -0.495 0.000 1.165 160 A CA -0.448 51.145 52.037 -0.739 0.000 0.813 160 A CB 0.417 19.114 19.000 -0.504 0.000 1.197 160 A HN 0.804 nan 8.150 nan 0.000 0.484 161 I N 1.354 121.486 120.570 -0.729 0.000 2.404 161 I HA 0.648 4.817 4.170 -0.002 0.000 0.293 161 I C 0.436 176.541 176.117 -0.021 0.000 0.992 161 I CA 0.010 61.238 61.300 -0.119 0.000 1.149 161 I CB 1.090 39.073 38.000 -0.030 0.000 1.315 161 I HN 0.815 nan 8.210 nan 0.000 0.446 162 A N 4.927 127.744 122.820 -0.005 0.000 2.569 162 A HA 1.013 5.332 4.320 -0.002 0.000 0.290 162 A C -1.302 176.198 177.584 -0.139 0.000 1.136 162 A CA -0.505 51.396 52.037 -0.226 0.000 0.710 162 A CB 2.155 20.674 19.000 -0.803 0.000 1.303 162 A HN 0.849 nan 8.150 nan 0.000 0.413 163 A N -0.631 122.135 122.820 -0.090 0.000 2.594 163 A HA 0.804 5.123 4.320 -0.002 0.000 0.295 163 A C -1.519 176.080 177.584 0.024 0.000 1.071 163 A CA -0.269 51.747 52.037 -0.035 0.000 0.685 163 A CB 1.378 20.370 19.000 -0.013 0.000 1.285 163 A HN 2.215 nan 8.150 nan 0.000 0.405 164 V N 1.106 121.026 119.914 0.010 0.000 3.087 164 V HA 0.746 4.865 4.120 -0.002 0.000 0.306 164 V C -0.087 176.017 176.094 0.016 0.000 1.187 164 V CA 0.124 62.450 62.300 0.043 0.000 0.999 164 V CB 2.585 34.395 31.823 -0.021 0.000 1.049 164 V HN 1.741 nan 8.190 nan 0.000 0.431 165 S N 4.292 120.011 115.700 0.032 0.000 2.586 165 S HA 0.824 5.293 4.470 -0.002 0.000 0.274 165 S C -0.599 173.990 174.600 -0.019 0.000 1.281 165 S CA -0.411 57.790 58.200 0.001 0.000 1.035 165 S CB 1.644 64.852 63.200 0.013 0.000 0.962 165 S HN 1.468 nan 8.310 nan 0.000 0.512 166 V N 1.122 121.011 119.914 -0.042 0.000 3.087 166 V HA 0.902 5.021 4.120 -0.002 0.000 0.306 166 V C -0.041 176.007 176.094 -0.076 0.000 1.187 166 V CA 0.535 62.803 62.300 -0.054 0.000 0.999 166 V CB 1.792 33.578 31.823 -0.062 0.000 1.049 166 V HN 1.533 nan 8.190 nan 0.000 0.431 167 G N 2.718 111.475 108.800 -0.071 0.000 2.430 167 G HA2 0.498 4.457 3.960 -0.002 0.000 0.300 167 G HA3 0.498 4.457 3.960 -0.002 0.000 0.300 167 G C -1.843 173.020 174.900 -0.061 0.000 1.330 167 G CA -0.070 44.980 45.100 -0.084 0.000 0.813 167 G HN 1.026 nan 8.290 nan 0.000 0.487 168 V N 0.824 120.705 119.914 -0.055 0.000 2.318 168 V HA 0.533 4.652 4.120 -0.002 0.000 0.271 168 V C -0.176 175.903 176.094 -0.025 0.000 1.030 168 V CA -0.463 61.817 62.300 -0.032 0.000 0.844 168 V CB 0.773 32.584 31.823 -0.020 0.000 1.015 168 V HN 0.579 nan 8.190 nan 0.000 0.460 169 V N 3.953 123.854 119.914 -0.021 0.000 2.540 169 V HA 0.479 4.598 4.120 -0.002 0.000 0.302 169 V C 0.120 176.207 176.094 -0.012 0.000 1.035 169 V CA -0.693 61.596 62.300 -0.020 0.000 0.873 169 V CB 1.623 33.433 31.823 -0.022 0.000 0.992 169 V HN 0.908 nan 8.190 nan 0.000 0.428 170 D N 3.704 124.097 120.400 -0.011 0.000 2.751 170 D HA -0.195 4.444 4.640 -0.002 0.000 0.233 170 D C 1.316 177.614 176.300 -0.003 0.000 1.149 170 D CA 1.712 55.709 54.000 -0.006 0.000 0.682 170 D CB -1.179 39.618 40.800 -0.005 0.000 1.068 170 D HN 1.516 nan 8.370 nan 0.000 0.429 171 G N -0.505 108.293 108.800 -0.003 0.000 2.155 171 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.257 171 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.257 171 G C 0.234 175.134 174.900 0.000 0.000 0.983 171 G CA 0.674 45.774 45.100 0.000 0.000 0.676 171 G HN 0.589 nan 8.290 nan 0.000 0.528 172 R N -0.820 119.678 120.500 -0.003 0.000 2.686 172 R HA 0.660 4.999 4.340 -0.002 0.000 0.286 172 R C 0.027 176.323 176.300 -0.007 0.000 0.969 172 R CA -1.118 54.981 56.100 -0.001 0.000 0.898 172 R CB 1.711 32.013 30.300 0.003 0.000 1.183 172 R HN 0.170 nan 8.270 nan 0.000 0.456 173 I N 3.179 123.746 120.570 -0.006 0.000 2.452 173 I HA 0.168 4.337 4.170 -0.002 0.000 0.287 173 I C 0.273 176.386 176.117 -0.005 0.000 1.079 173 I CA 0.352 61.643 61.300 -0.014 0.000 1.387 173 I CB 0.330 38.321 38.000 -0.016 0.000 1.404 173 I HN 0.359 nan 8.210 nan 0.000 0.522 174 R N 4.510 125.001 120.500 -0.015 0.000 2.795 174 R HA 0.712 5.051 4.340 -0.002 0.000 0.275 174 R C -1.395 174.892 176.300 -0.021 0.000 0.981 174 R CA -0.855 55.238 56.100 -0.012 0.000 0.917 174 R CB 2.921 33.211 30.300 -0.015 0.000 1.202 174 R HN 0.338 nan 8.270 nan 0.000 0.469 175 V N 1.516 121.417 119.914 -0.023 0.000 2.667 175 V HA 0.294 4.413 4.120 -0.002 0.000 0.308 175 V C -0.907 175.167 176.094 -0.034 0.000 1.048 175 V CA -0.037 62.245 62.300 -0.030 0.000 0.928 175 V CB 1.702 33.505 31.823 -0.032 0.000 1.004 175 V HN 0.909 nan 8.190 nan 0.000 0.444 176 D N 3.306 123.694 120.400 -0.019 0.000 3.187 176 D HA -0.170 4.469 4.640 -0.002 0.000 0.244 176 D C -0.671 175.642 176.300 0.022 0.000 1.114 176 D CA 0.797 54.800 54.000 0.006 0.000 0.920 176 D CB -0.786 39.983 40.800 -0.053 0.000 0.970 176 D HN 0.493 nan 8.370 nan 0.000 0.418 177 L N 1.414 122.654 121.223 0.028 0.000 2.319 177 L HA 0.519 4.858 4.340 -0.002 0.000 0.280 177 L C -1.538 175.367 176.870 0.057 0.000 1.099 177 L CA -1.787 53.068 54.840 0.024 0.000 0.828 177 L CB 0.513 42.571 42.059 -0.002 0.000 1.150 177 L HN 0.093 nan 8.230 nan 0.000 0.442 178 P HA 0.020 nan 4.420 nan 0.000 0.277 178 P C 0.377 177.752 177.300 0.126 0.000 1.276 178 P CA -0.411 62.766 63.100 0.128 0.000 0.788 178 P CB 0.485 32.269 31.700 0.140 0.000 1.114 179 Y N 0.691 121.031 120.300 0.066 0.000 2.040 179 Y HA -0.319 4.230 4.550 -0.002 0.000 0.275 179 Y C 2.375 178.259 175.900 -0.026 0.000 1.171 179 Y CA 2.312 60.420 58.100 0.014 0.000 1.123 179 Y CB -0.558 37.899 38.460 -0.004 0.000 0.963 179 Y HN 0.296 nan 8.280 nan 0.000 0.493 180 E N 0.318 120.554 120.200 0.059 0.000 2.077 180 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 180 E C 2.096 178.637 176.600 -0.098 0.000 0.989 180 E CA 1.805 58.178 56.400 -0.044 0.000 0.800 180 E CB -0.194 29.553 29.700 0.079 0.000 0.746 180 E HN 0.667 nan 8.360 nan 0.000 0.452 181 E N -0.185 119.988 120.200 -0.045 0.000 2.072 181 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 181 E C 1.702 178.253 176.600 -0.082 0.000 0.985 181 E CA 1.238 57.610 56.400 -0.047 0.000 0.801 181 E CB -0.123 29.568 29.700 -0.016 0.000 0.750 181 E HN 0.300 nan 8.360 nan 0.000 0.452 182 D N 0.333 120.669 120.400 -0.107 0.000 2.144 182 D HA -0.147 4.493 4.640 -0.002 0.000 0.199 182 D C 1.996 178.194 176.300 -0.171 0.000 0.984 182 D CA 1.670 55.596 54.000 -0.122 0.000 0.834 182 D CB -0.050 40.682 40.800 -0.114 0.000 0.955 182 D HN 0.090 nan 8.370 nan 0.000 0.465 183 S N -0.670 114.864 115.700 -0.277 0.000 2.515 183 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 183 S C 1.701 176.206 174.600 -0.158 0.000 0.987 183 S CA 0.620 58.652 58.200 -0.281 0.000 0.936 183 S CB -0.376 62.547 63.200 -0.461 0.000 0.766 183 S HN 0.550 nan 8.310 nan 0.000 0.528 184 R N 0.142 120.570 120.500 -0.119 0.000 2.509 184 R HA 0.584 4.923 4.340 -0.002 0.000 0.297 184 R C 0.368 176.636 176.300 -0.053 0.000 0.951 184 R CA 0.097 56.153 56.100 -0.073 0.000 1.103 184 R CB -0.039 30.226 30.300 -0.059 0.000 1.283 184 R HN 0.248 nan 8.270 nan 0.000 0.534 185 A N 1.812 124.598 122.820 -0.057 0.000 2.488 185 A HA 0.096 4.415 4.320 -0.002 0.000 0.249 185 A C 0.641 178.208 177.584 -0.028 0.000 1.083 185 A CA -0.302 51.710 52.037 -0.041 0.000 0.768 185 A CB 0.412 19.383 19.000 -0.047 0.000 1.017 185 A HN 0.479 nan 8.150 nan 0.000 0.496 186 E N 0.963 121.154 120.200 -0.015 0.000 2.038 186 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 186 E C -0.137 176.470 176.600 0.012 0.000 1.000 186 E CA 1.403 57.804 56.400 0.001 0.000 0.803 186 E CB -0.038 29.669 29.700 0.010 0.000 0.750 186 E HN 0.490 nan 8.360 nan 0.000 0.448 187 V N 1.842 121.755 119.914 -0.001 0.000 2.709 187 V HA 0.240 4.359 4.120 -0.002 0.000 0.308 187 V C -0.880 175.178 176.094 -0.060 0.000 1.062 187 V CA -0.783 61.512 62.300 -0.008 0.000 0.901 187 V CB 2.026 33.844 31.823 -0.009 0.000 1.003 187 V HN 0.240 nan 8.190 nan 0.000 0.425 188 D N 4.453 124.813 120.400 -0.066 0.000 2.655 188 D HA 0.670 5.309 4.640 -0.002 0.000 0.229 188 D C -1.015 175.234 176.300 -0.086 0.000 1.229 188 D CA -0.663 53.287 54.000 -0.082 0.000 0.807 188 D CB 2.531 43.297 40.800 -0.058 0.000 1.514 188 D HN 0.621 nan 8.370 nan 0.000 0.444 189 M N -0.932 118.613 119.600 -0.092 0.000 2.732 189 M HA 0.468 4.947 4.480 -0.002 0.000 0.272 189 M C -2.152 174.111 176.300 -0.061 0.000 1.203 189 M CA -0.939 54.314 55.300 -0.079 0.000 0.841 189 M CB 2.395 34.924 32.600 -0.117 0.000 1.685 189 M HN 0.024 nan 8.290 nan 0.000 0.492 190 N N 1.449 120.121 118.700 -0.047 0.000 2.424 190 N HA 0.538 5.277 4.740 -0.002 0.000 0.271 190 N C -1.354 174.137 175.510 -0.032 0.000 0.985 190 N CA -0.346 52.682 53.050 -0.036 0.000 0.921 190 N CB 2.484 40.948 38.487 -0.037 0.000 1.149 190 N HN 0.509 nan 8.380 nan 0.000 0.492 191 V N 2.724 122.620 119.914 -0.030 0.000 2.383 191 V HA 0.282 4.401 4.120 -0.002 0.000 0.275 191 V C 0.257 176.342 176.094 -0.015 0.000 1.036 191 V CA -0.688 61.598 62.300 -0.023 0.000 0.889 191 V CB 1.388 33.194 31.823 -0.027 0.000 0.985 191 V HN 0.274 nan 8.190 nan 0.000 0.459 192 V N 4.791 124.702 119.914 -0.005 0.000 2.398 192 V HA 0.867 4.987 4.120 -0.002 0.000 0.286 192 V C 0.385 176.497 176.094 0.029 0.000 1.026 192 V CA -0.181 62.121 62.300 0.005 0.000 0.868 192 V CB 1.230 33.056 31.823 0.004 0.000 0.982 192 V HN 1.010 nan 8.190 nan 0.000 0.443 193 A N 3.549 126.405 122.820 0.059 0.000 2.485 193 A HA 0.978 5.297 4.320 -0.002 0.000 0.292 193 A C -0.036 177.682 177.584 0.223 0.000 1.147 193 A CA -0.231 51.879 52.037 0.121 0.000 0.750 193 A CB 2.085 21.171 19.000 0.144 0.000 1.331 193 A HN 0.857 nan 8.150 nan 0.000 0.419 194 T N -1.958 112.689 114.554 0.155 0.000 2.948 194 T HA 0.498 4.847 4.350 -0.002 0.000 0.285 194 T C 0.014 174.564 174.700 -0.250 0.000 1.019 194 T CA 0.210 62.325 62.100 0.025 0.000 1.013 194 T CB 1.317 70.145 68.868 -0.066 0.000 1.117 194 T HN 0.643 nan 8.240 nan 0.000 0.533 195 D N -0.384 119.526 120.400 -0.818 0.000 2.336 195 D HA 0.018 4.657 4.640 -0.002 0.000 0.228 195 D C 1.141 177.165 176.300 -0.460 0.000 1.120 195 D CA -0.019 53.298 54.000 -1.138 0.000 0.839 195 D CB -0.603 39.330 40.800 -1.445 0.000 0.932 195 D HN 0.682 nan 8.370 nan 0.000 0.509 196 T N -4.089 110.304 114.554 -0.269 0.000 3.248 196 T HA 0.459 4.808 4.350 -0.002 0.000 0.271 196 T C 1.395 176.042 174.700 -0.089 0.000 1.005 196 T CA -0.126 61.886 62.100 -0.148 0.000 0.902 196 T CB -0.114 68.691 68.868 -0.105 0.000 1.102 196 T HN 0.228 nan 8.240 nan 0.000 0.548 197 G N 1.766 110.518 108.800 -0.080 0.000 2.198 197 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.260 197 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.260 197 G C 0.139 175.034 174.900 -0.010 0.000 1.025 197 G CA 0.420 45.504 45.100 -0.027 0.000 0.769 197 G HN 1.280 nan 8.290 nan 0.000 0.507 198 T N -2.327 112.222 114.554 -0.009 0.000 2.924 198 T HA 0.778 5.127 4.350 -0.002 0.000 0.291 198 T C -0.016 174.697 174.700 0.022 0.000 1.045 198 T CA -1.078 61.024 62.100 0.004 0.000 1.015 198 T CB 2.518 71.383 68.868 -0.005 0.000 1.103 198 T HN 0.477 nan 8.240 nan 0.000 0.496 199 L N 2.166 123.402 121.223 0.022 0.000 2.325 199 L HA 0.488 4.827 4.340 -0.002 0.000 0.279 199 L C 0.935 177.820 176.870 0.024 0.000 1.054 199 L CA -0.827 54.030 54.840 0.027 0.000 0.804 199 L CB 1.809 43.881 42.059 0.023 0.000 1.200 199 L HN 0.629 nan 8.230 nan 0.000 0.436 200 V N 0.717 120.647 119.914 0.026 0.000 2.690 200 V HA 0.186 4.305 4.120 -0.002 0.000 0.240 200 V C 0.215 176.320 176.094 0.018 0.000 1.078 200 V CA 0.497 62.810 62.300 0.022 0.000 1.102 200 V CB 0.428 32.266 31.823 0.024 0.000 0.800 200 V HN 0.853 nan 8.190 nan 0.000 0.479 201 E N -1.087 119.122 120.200 0.015 0.000 2.388 201 E HA 0.459 4.808 4.350 -0.002 0.000 0.280 201 E C -1.907 174.697 176.600 0.007 0.000 1.019 201 E CA -0.589 55.818 56.400 0.012 0.000 0.806 201 E CB 2.025 31.729 29.700 0.008 0.000 1.246 201 E HN 0.211 nan 8.360 nan 0.000 0.443 202 I N 3.527 124.103 120.570 0.010 0.000 2.460 202 I HA 0.195 4.364 4.170 -0.002 0.000 0.277 202 I C -0.318 175.802 176.117 0.006 0.000 1.057 202 I CA -0.421 60.881 61.300 0.003 0.000 1.179 202 I CB 1.364 39.372 38.000 0.013 0.000 1.329 202 I HN 0.396 nan 8.210 nan 0.000 0.478 203 Q N 4.946 124.741 119.800 -0.008 0.000 2.307 203 Q HA 0.329 4.668 4.340 -0.002 0.000 0.259 203 Q C 0.306 176.300 176.000 -0.009 0.000 0.998 203 Q CA -0.468 55.329 55.803 -0.009 0.000 0.923 203 Q CB 1.325 30.048 28.738 -0.025 0.000 1.196 203 Q HN 0.767 nan 8.270 nan 0.000 0.416 204 G N 2.993 111.801 108.800 0.013 0.000 2.398 204 G HA2 0.281 4.240 3.960 -0.002 0.000 0.246 204 G HA3 0.281 4.240 3.960 -0.002 0.000 0.246 204 G C -0.240 174.661 174.900 0.003 0.000 1.289 204 G CA 0.126 45.240 45.100 0.023 0.000 0.869 204 G HN 0.703 nan 8.290 nan 0.000 0.543 205 T N -1.039 113.512 114.554 -0.005 0.000 2.887 205 T HA 0.882 5.231 4.350 -0.002 0.000 0.292 205 T C 0.550 175.244 174.700 -0.010 0.000 1.087 205 T CA 0.213 62.304 62.100 -0.015 0.000 1.009 205 T CB 1.721 70.571 68.868 -0.030 0.000 1.203 205 T HN 2.329 nan 8.240 nan 0.000 0.518 206 G N 0.512 109.302 108.800 -0.016 0.000 2.615 206 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.218 206 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.218 206 G C 0.415 175.311 174.900 -0.007 0.000 1.339 206 G CA 0.454 45.543 45.100 -0.017 0.000 0.884 206 G HN 1.072 nan 8.290 nan 0.000 0.559 207 E N 0.053 120.250 120.200 -0.006 0.000 2.158 207 E HA 0.356 4.705 4.350 -0.002 0.000 0.191 207 E C 1.130 177.734 176.600 0.008 0.000 0.982 207 E CA 1.372 57.771 56.400 -0.001 0.000 0.823 207 E CB -0.212 29.484 29.700 -0.005 0.000 0.766 207 E HN 2.272 nan 8.360 nan 0.000 0.468 208 G N -0.366 108.445 108.800 0.018 0.000 2.931 208 G HA2 0.336 4.295 3.960 -0.002 0.000 0.675 208 G HA3 0.336 4.295 3.960 -0.002 0.000 0.675 208 G C -0.980 173.944 174.900 0.040 0.000 1.339 208 G CA -0.475 44.643 45.100 0.031 0.000 0.866 208 G HN 0.462 nan 8.290 nan 0.000 0.616 209 A N 0.935 123.798 122.820 0.071 0.000 2.602 209 A HA 1.084 5.403 4.320 -0.002 0.000 0.290 209 A C 0.116 177.757 177.584 0.095 0.000 1.114 209 A CA 0.347 52.434 52.037 0.082 0.000 0.683 209 A CB 1.493 20.553 19.000 0.101 0.000 1.281 209 A HN 2.443 nan 8.150 nan 0.000 0.416 210 T N -1.040 113.544 114.554 0.050 0.000 2.925 210 T HA 0.851 5.200 4.350 -0.002 0.000 0.285 210 T C -0.563 174.172 174.700 0.058 0.000 1.021 210 T CA -0.429 61.629 62.100 -0.070 0.000 1.042 210 T CB 0.811 69.620 68.868 -0.098 0.000 1.037 210 T HN 1.598 nan 8.240 nan 0.000 0.481 211 F N -0.798 119.149 119.950 -0.006 0.000 2.628 211 F HA 0.812 5.338 4.527 -0.002 0.000 0.309 211 F C -0.220 175.577 175.800 -0.004 0.000 1.108 211 F CA -1.797 56.200 58.000 -0.005 0.000 0.971 211 F CB 0.692 39.688 39.000 -0.005 0.000 1.279 211 F HN 0.882 nan 8.300 nan 0.000 0.441 212 A N 2.625 125.542 122.820 0.162 0.000 2.448 212 A HA 0.338 4.657 4.320 -0.002 0.000 0.239 212 A C 1.463 179.149 177.584 0.169 0.000 1.080 212 A CA -0.076 52.016 52.037 0.092 0.000 0.779 212 A CB 0.315 19.357 19.000 0.070 0.000 1.026 212 A HN 1.085 nan 8.150 nan 0.000 0.499 213 R N 0.408 120.964 120.500 0.092 0.000 2.115 213 R HA -0.130 4.209 4.340 -0.002 0.000 0.230 213 R C 2.187 178.548 176.300 0.102 0.000 1.111 213 R CA 1.923 58.088 56.100 0.110 0.000 0.976 213 R CB -0.244 30.088 30.300 0.052 0.000 0.870 213 R HN 0.916 nan 8.270 nan 0.000 0.445 214 S N -1.014 114.730 115.700 0.074 0.000 2.402 214 S HA -0.091 4.378 4.470 -0.002 0.000 0.229 214 S C 1.796 176.429 174.600 0.055 0.000 1.021 214 S CA 1.514 59.745 58.200 0.052 0.000 0.974 214 S CB -0.292 62.930 63.200 0.036 0.000 0.800 214 S HN 0.279 nan 8.310 nan 0.000 0.484 215 T N 2.922 117.526 114.554 0.084 0.000 2.777 215 T HA 0.072 4.421 4.350 -0.002 0.000 0.266 215 T C 1.681 176.395 174.700 0.023 0.000 1.040 215 T CA 1.186 63.324 62.100 0.062 0.000 1.141 215 T CB -0.569 68.359 68.868 0.100 0.000 0.868 215 T HN 0.316 nan 8.240 nan 0.000 0.444 216 L N 1.891 123.166 121.223 0.088 0.000 2.012 216 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 216 L C 1.853 178.723 176.870 -0.000 0.000 1.073 216 L CA 1.912 56.760 54.840 0.013 0.000 0.748 216 L CB -0.796 41.378 42.059 0.191 0.000 0.891 216 L HN 0.077 nan 8.230 nan 0.000 0.431 217 D N -0.240 120.178 120.400 0.030 0.000 2.149 217 D HA -0.190 4.449 4.640 -0.002 0.000 0.198 217 D C 2.135 178.434 176.300 -0.002 0.000 0.990 217 D CA 1.349 55.359 54.000 0.016 0.000 0.839 217 D CB 0.023 40.836 40.800 0.022 0.000 0.948 217 D HN 0.474 nan 8.370 nan 0.000 0.460 218 K N 0.121 120.518 120.400 -0.006 0.000 2.103 218 K HA -0.003 4.316 4.320 -0.002 0.000 0.204 218 K C 2.359 178.941 176.600 -0.030 0.000 1.052 218 K CA 0.379 56.657 56.287 -0.014 0.000 0.945 218 K CB -0.013 32.480 32.500 -0.011 0.000 0.722 218 K HN 0.119 nan 8.250 nan 0.000 0.443 219 L N 0.945 122.136 121.223 -0.053 0.000 2.046 219 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 219 L C 2.308 179.143 176.870 -0.058 0.000 1.077 219 L CA 1.151 55.945 54.840 -0.078 0.000 0.747 219 L CB -0.442 41.526 42.059 -0.151 0.000 0.896 219 L HN 0.161 nan 8.230 nan 0.000 0.432 220 L N -0.723 120.473 121.223 -0.046 0.000 2.056 220 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 220 L C 2.289 179.150 176.870 -0.015 0.000 1.078 220 L CA 0.964 55.788 54.840 -0.026 0.000 0.749 220 L CB -0.690 41.361 42.059 -0.012 0.000 0.901 220 L HN 0.269 nan 8.230 nan 0.000 0.433 221 D N -0.064 120.328 120.400 -0.013 0.000 2.106 221 D HA -0.278 4.361 4.640 -0.002 0.000 0.191 221 D C 2.137 178.432 176.300 -0.009 0.000 0.997 221 D CA 1.656 55.651 54.000 -0.009 0.000 0.834 221 D CB -0.142 40.651 40.800 -0.011 0.000 0.956 221 D HN 0.260 nan 8.370 nan 0.000 0.448 222 M N 0.143 119.735 119.600 -0.013 0.000 2.200 222 M HA -0.080 4.399 4.480 -0.002 0.000 0.265 222 M C 2.001 178.295 176.300 -0.009 0.000 1.066 222 M CA 1.354 56.651 55.300 -0.004 0.000 1.127 222 M CB 0.124 32.725 32.600 0.002 0.000 1.379 222 M HN 0.002 nan 8.290 nan 0.000 0.420 223 A N 0.710 123.517 122.820 -0.021 0.000 1.877 223 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 223 A C 1.965 179.535 177.584 -0.023 0.000 1.186 223 A CA 1.469 53.489 52.037 -0.028 0.000 0.620 223 A CB -1.026 17.953 19.000 -0.035 0.000 0.822 223 A HN 0.577 nan 8.150 nan 0.000 0.443 224 L N -0.728 120.492 121.223 -0.005 0.000 2.141 224 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 224 L C 2.766 179.651 176.870 0.024 0.000 1.094 224 L CA 0.913 55.764 54.840 0.019 0.000 0.763 224 L CB -0.748 41.330 42.059 0.031 0.000 0.908 224 L HN 0.503 nan 8.230 nan 0.000 0.437 225 G N -0.353 108.453 108.800 0.011 0.000 2.408 225 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 225 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 225 G C 1.752 176.653 174.900 0.001 0.000 1.150 225 G CA 0.758 45.865 45.100 0.013 0.000 0.776 225 G HN 0.456 nan 8.290 nan 0.000 0.542 226 A N -0.181 122.626 122.820 -0.023 0.000 1.968 226 A HA 0.028 4.347 4.320 -0.002 0.000 0.217 226 A C 2.474 179.988 177.584 -0.117 0.000 1.169 226 A CA 1.491 53.490 52.037 -0.063 0.000 0.638 226 A CB -0.802 18.154 19.000 -0.075 0.000 0.812 226 A HN 0.387 nan 8.150 nan 0.000 0.446 227 C N -0.170 119.055 119.300 -0.126 0.000 2.422 227 C HA -0.086 4.373 4.460 -0.002 0.000 0.279 227 C C 2.256 177.087 174.990 -0.266 0.000 1.305 227 C CA 0.960 59.805 59.018 -0.289 0.000 1.757 227 C CB -1.110 26.485 27.740 -0.241 0.000 1.962 227 C HN 0.574 nan 8.230 nan 0.000 0.499 228 D N 0.597 121.014 120.400 0.029 0.000 2.117 228 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 228 D C 2.195 178.541 176.300 0.078 0.000 0.987 228 D CA 1.662 55.767 54.000 0.175 0.000 0.829 228 D CB -0.610 40.261 40.800 0.118 0.000 0.961 228 D HN 0.424 nan 8.370 nan 0.000 0.460 229 T N 1.313 115.858 114.554 -0.015 0.000 2.720 229 T HA -0.104 4.245 4.350 -0.002 0.000 0.268 229 T C 2.236 176.889 174.700 -0.079 0.000 1.037 229 T CA 0.603 62.678 62.100 -0.042 0.000 1.144 229 T CB -0.303 68.519 68.868 -0.076 0.000 0.864 229 T HN 0.139 nan 8.240 nan 0.000 0.444 230 L N -0.338 120.776 121.223 -0.181 0.000 2.046 230 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 230 L C 2.383 179.168 176.870 -0.142 0.000 1.077 230 L CA 1.352 56.057 54.840 -0.225 0.000 0.747 230 L CB -0.636 41.212 42.059 -0.352 0.000 0.896 230 L HN 0.203 nan 8.230 nan 0.000 0.432 231 F N 0.190 120.130 119.950 -0.017 0.000 2.171 231 F HA -0.190 4.336 4.527 -0.002 0.000 0.300 231 F C 2.600 178.403 175.800 0.005 0.000 1.090 231 F CA 1.083 59.073 58.000 -0.017 0.000 1.293 231 F CB -1.040 37.938 39.000 -0.037 0.000 1.013 231 F HN 0.017 nan 8.300 nan 0.000 0.486 232 A N -0.156 122.766 122.820 0.170 0.000 1.930 232 A HA 0.029 4.348 4.320 -0.002 0.000 0.217 232 A C 2.438 180.068 177.584 0.075 0.000 1.175 232 A CA 1.522 53.621 52.037 0.103 0.000 0.627 232 A CB -1.220 17.819 19.000 0.065 0.000 0.815 232 A HN 0.278 nan 8.150 nan 0.000 0.443 233 A N -0.548 122.302 122.820 0.049 0.000 1.902 233 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 233 A C 2.125 179.753 177.584 0.075 0.000 1.181 233 A CA 1.664 53.724 52.037 0.038 0.000 0.623 233 A CB -0.555 18.446 19.000 0.001 0.000 0.818 233 A HN 0.653 nan 8.150 nan 0.000 0.443 234 Q N -0.815 119.052 119.800 0.111 0.000 2.050 234 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 234 Q C 2.425 178.517 176.000 0.153 0.000 0.980 234 Q CA 1.518 57.418 55.803 0.161 0.000 0.840 234 Q CB -0.198 28.685 28.738 0.243 0.000 0.898 234 Q HN 0.602 nan 8.270 nan 0.000 0.424 235 R N 0.570 121.159 120.500 0.147 0.000 2.080 235 R HA -0.168 4.171 4.340 -0.002 0.000 0.236 235 R C 1.825 178.177 176.300 0.087 0.000 1.137 235 R CA 1.741 57.912 56.100 0.117 0.000 0.943 235 R CB -0.171 30.189 30.300 0.100 0.000 0.846 235 R HN 0.291 nan 8.270 nan 0.000 0.431 236 D N 0.006 120.449 120.400 0.072 0.000 2.149 236 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 236 D C 1.647 177.979 176.300 0.054 0.000 0.990 236 D CA 1.486 55.519 54.000 0.054 0.000 0.839 236 D CB -0.187 40.638 40.800 0.042 0.000 0.948 236 D HN 0.311 nan 8.370 nan 0.000 0.460 237 A N 0.281 123.139 122.820 0.063 0.000 1.929 237 A HA -0.019 4.301 4.320 -0.002 0.000 0.216 237 A C 2.259 179.881 177.584 0.062 0.000 1.176 237 A CA 0.574 52.646 52.037 0.058 0.000 0.628 237 A CB -0.575 18.463 19.000 0.063 0.000 0.816 237 A HN 0.202 nan 8.150 nan 0.000 0.444 238 L N -0.700 120.571 121.223 0.079 0.000 2.376 238 L HA -0.047 4.292 4.340 -0.002 0.000 0.219 238 L C 2.759 179.674 176.870 0.074 0.000 1.133 238 L CA 0.565 55.454 54.840 0.082 0.000 0.816 238 L CB -0.302 41.816 42.059 0.099 0.000 0.933 238 L HN 0.424 nan 8.230 nan 0.000 0.449 239 A N -0.046 122.813 122.820 0.065 0.000 2.066 239 A HA 0.050 4.370 4.320 -0.002 0.000 0.218 239 A C 1.262 178.876 177.584 0.051 0.000 1.157 239 A CA 0.367 52.437 52.037 0.055 0.000 0.670 239 A CB -0.310 18.718 19.000 0.047 0.000 0.804 239 A HN 0.244 nan 8.150 nan 0.000 0.453 240 L N 0.109 121.362 121.223 0.050 0.000 2.472 240 L HA 0.212 4.551 4.340 -0.002 0.000 0.260 240 L C -2.105 174.800 176.870 0.058 0.000 1.209 240 L CA -1.907 52.960 54.840 0.045 0.000 0.817 240 L CB -0.183 41.897 42.059 0.035 0.000 1.106 240 L HN 0.052 nan 8.230 nan 0.000 0.479 241 P HA -0.046 nan 4.420 nan 0.000 0.269 241 P C -0.961 176.402 177.300 0.105 0.000 1.209 241 P CA -0.136 63.013 63.100 0.081 0.000 0.776 241 P CB 0.196 31.933 31.700 0.061 0.000 0.876 242 Y N 4.993 125.309 120.300 0.026 0.000 2.729 242 Y HA 0.037 4.586 4.550 -0.002 0.000 0.331 242 Y C -1.211 174.709 175.900 0.034 0.000 1.208 242 Y CA -1.158 56.962 58.100 0.033 0.000 1.521 242 Y CB -0.002 38.481 38.460 0.038 0.000 1.233 242 Y HN 0.454 nan 8.280 nan 0.000 0.539 243 P HA 0.018 nan 4.420 nan 0.000 0.228 243 P C 0.209 177.368 177.300 -0.235 0.000 1.151 243 P CA 1.166 64.101 63.100 -0.275 0.000 0.770 243 P CB 0.263 31.790 31.700 -0.288 0.000 0.786 244 G N -0.700 107.895 108.800 -0.342 0.000 2.887 244 G HA2 0.483 4.442 3.960 -0.002 0.000 0.277 244 G HA3 0.483 4.442 3.960 -0.002 0.000 0.277 244 G C -0.904 174.241 174.900 0.408 0.000 1.346 244 G CA -0.473 44.702 45.100 0.126 0.000 1.058 244 G HN -0.066 nan 8.290 nan 0.000 0.535 245 V N -0.616 119.488 119.914 0.316 0.000 2.240 245 V HA 0.497 4.616 4.120 -0.002 0.000 0.265 245 V C 0.282 176.447 176.094 0.118 0.000 1.073 245 V CA -0.931 61.482 62.300 0.189 0.000 0.857 245 V CB -0.034 31.854 31.823 0.108 0.000 1.114 245 V HN 0.524 nan 8.190 nan 0.000 0.469 246 L N 5.183 126.411 121.223 0.009 0.000 2.615 246 L HA 0.120 4.459 4.340 -0.002 0.000 0.284 246 L C -1.149 175.610 176.870 -0.186 0.000 1.237 246 L CA -0.629 54.080 54.840 -0.219 0.000 0.905 246 L CB -0.305 41.568 42.059 -0.310 0.000 1.149 246 L HN 0.433 nan 8.230 nan 0.000 0.499 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 62.982 63.100 -0.196 0.000 0.800 247 P CB 0.000 31.532 31.700 -0.280 0.000 0.726