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 1po1_1_1 DATA FIRST_RESID 20 DATA SEQUENCE AATSRDALPN TEASGPTHSK EIPALTAVET GATNPLVPSD TVQTRHVVQH DATA SEQUENCE RSRSESSIES FFARGACVTI MTVDNPASTT NKDKLFAVWK ITYKDTVQLR DATA SEQUENCE RKLEFFTYSR FDMELTFVVT ANFTETNNGH ALNQVYQIMY VPPGAPVPEK DATA SEQUENCE WDDYTWQTSS NPSIFYTYGT APARISVPYV GISNAYSHFY DGFSKVPLKD DATA SEQUENCE QSAALGDSLY GAASLNDFGI LAVRVVNDHN PTKVTSKIRV YLKPKHIRVW DATA SEQUENCE CPRPPRAVAY YGPGVDYKDG TLTPLSTKDL TTY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.584 177.584 -0.000 0.000 1.274 20 A CA 0.000 52.037 52.037 0.000 0.000 0.836 20 A CB 0.000 19.001 19.000 0.002 0.000 0.831 21 A N 1.699 124.518 122.820 -0.002 0.000 2.475 21 A HA 0.529 4.849 4.320 0.000 0.000 0.293 21 A C 0.563 178.145 177.584 -0.004 0.000 1.252 21 A CA 0.601 52.637 52.037 -0.002 0.000 0.920 21 A CB -0.835 18.163 19.000 -0.004 0.000 1.125 21 A HN 0.445 nan 8.150 nan 0.000 0.528 22 T N 2.553 117.106 114.554 -0.002 0.000 2.930 22 T HA 0.163 4.513 4.350 0.000 0.000 0.306 22 T C 1.912 176.610 174.700 -0.003 0.000 1.045 22 T CA 0.472 62.571 62.100 -0.002 0.000 1.134 22 T CB 0.947 69.816 68.868 0.001 0.000 0.961 22 T HN 1.018 nan 8.240 nan 0.000 0.545 23 S N 3.462 119.159 115.700 -0.005 0.000 2.389 23 S HA -0.294 4.176 4.470 0.000 0.000 0.231 23 S C 1.690 176.288 174.600 -0.003 0.000 1.052 23 S CA 1.429 59.626 58.200 -0.007 0.000 1.053 23 S CB -0.528 62.668 63.200 -0.006 0.000 0.886 23 S HN 0.865 nan 8.310 nan 0.000 0.456 24 R N 1.511 122.012 120.500 0.001 0.000 2.335 24 R HA 0.239 4.579 4.340 0.000 0.000 0.223 24 R C -0.943 175.361 176.300 0.007 0.000 0.940 24 R CA 0.022 56.125 56.100 0.004 0.000 1.086 24 R CB -0.446 29.857 30.300 0.005 0.000 1.073 24 R HN 0.232 nan 8.270 nan 0.000 0.504 25 D N 1.988 122.391 120.400 0.005 0.000 2.372 25 D HA 0.194 4.834 4.640 0.000 0.000 0.243 25 D C -0.002 176.303 176.300 0.007 0.000 1.121 25 D CA 0.033 54.037 54.000 0.007 0.000 0.898 25 D CB 1.334 42.137 40.800 0.004 0.000 1.202 25 D HN 0.340 nan 8.370 nan 0.000 0.428 26 A N 2.068 124.896 122.820 0.013 0.000 2.445 26 A HA 0.265 4.586 4.320 0.000 0.000 0.242 26 A C 0.528 178.107 177.584 -0.009 0.000 1.075 26 A CA -0.332 51.709 52.037 0.008 0.000 0.777 26 A CB 0.064 19.073 19.000 0.015 0.000 1.013 26 A HN 0.567 nan 8.150 nan 0.000 0.493 27 L N 2.082 123.294 121.223 -0.018 0.000 2.474 27 L HA 0.243 4.583 4.340 0.000 0.000 0.259 27 L C -1.700 175.149 176.870 -0.035 0.000 1.232 27 L CA -1.565 53.261 54.840 -0.024 0.000 0.821 27 L CB -0.093 41.950 42.059 -0.026 0.000 1.108 27 L HN 0.487 nan 8.230 nan 0.000 0.495 28 P HA 0.051 nan 4.420 nan 0.000 0.268 28 P C -1.083 176.187 177.300 -0.049 0.000 1.205 28 P CA -0.253 62.829 63.100 -0.029 0.000 0.771 28 P CB 0.199 31.889 31.700 -0.016 0.000 0.858 29 N N 0.904 119.573 118.700 -0.052 0.000 2.441 29 N HA 0.064 4.804 4.740 0.000 0.000 0.251 29 N C 0.001 175.478 175.510 -0.055 0.000 1.242 29 N CA 0.463 53.461 53.050 -0.087 0.000 0.898 29 N CB -0.192 38.255 38.487 -0.067 0.000 1.100 29 N HN 0.295 nan 8.380 nan 0.000 0.443 30 T N 2.506 117.003 114.554 -0.095 0.000 2.794 30 T HA 0.138 4.488 4.350 0.000 0.000 0.296 30 T C 0.230 174.956 174.700 0.043 0.000 0.949 30 T CA -0.447 61.631 62.100 -0.038 0.000 1.101 30 T CB 0.561 69.395 68.868 -0.056 0.000 0.905 30 T HN 0.194 nan 8.240 nan 0.000 0.516 31 E N 1.869 122.120 120.200 0.085 0.000 2.301 31 E HA 0.478 4.829 4.350 0.000 0.000 0.275 31 E C 0.013 176.672 176.600 0.099 0.000 1.030 31 E CA -0.629 55.859 56.400 0.147 0.000 0.852 31 E CB 1.193 30.942 29.700 0.080 0.000 1.060 31 E HN 0.725 nan 8.360 nan 0.000 0.401 32 A N 2.241 125.124 122.820 0.105 0.000 2.520 32 A HA 0.223 4.543 4.320 0.000 0.000 0.245 32 A C 0.327 177.930 177.584 0.031 0.000 1.072 32 A CA 0.179 52.252 52.037 0.061 0.000 0.761 32 A CB 0.252 19.280 19.000 0.046 0.000 1.004 32 A HN 0.352 nan 8.150 nan 0.000 0.499 33 S N 1.341 117.056 115.700 0.025 0.000 2.521 33 S HA 0.712 5.182 4.470 0.000 0.000 0.295 33 S C 0.340 174.949 174.600 0.015 0.000 1.098 33 S CA 0.055 58.265 58.200 0.017 0.000 0.999 33 S CB 1.172 64.381 63.200 0.016 0.000 1.034 33 S HN 1.351 nan 8.310 nan 0.000 0.483 34 G N 3.018 111.826 108.800 0.013 0.000 2.671 34 G HA2 0.682 4.642 3.960 0.000 0.000 0.275 34 G HA3 0.682 4.642 3.960 0.000 0.000 0.275 34 G C -2.798 172.111 174.900 0.016 0.000 1.368 34 G CA -1.462 43.645 45.100 0.013 0.000 1.044 34 G HN 0.580 nan 8.290 nan 0.000 0.543 35 P HA 0.331 nan 4.420 nan 0.000 0.270 35 P C -0.560 176.760 177.300 0.033 0.000 1.223 35 P CA 0.079 63.194 63.100 0.025 0.000 0.785 35 P CB 0.976 32.694 31.700 0.028 0.000 0.923 36 T N 0.572 115.151 114.554 0.041 0.000 2.916 36 T HA 0.327 4.677 4.350 0.000 0.000 0.298 36 T C -1.265 173.488 174.700 0.088 0.000 1.031 36 T CA -0.282 61.849 62.100 0.052 0.000 0.993 36 T CB 0.650 69.534 68.868 0.026 0.000 1.045 36 T HN 0.499 nan 8.240 nan 0.000 0.454 37 H N 1.199 120.270 119.070 0.001 0.000 2.651 37 H HA 0.606 5.162 4.556 0.000 0.000 0.252 37 H C -0.738 174.591 175.328 0.001 0.000 1.365 37 H CA -0.149 55.900 56.048 0.001 0.000 1.539 37 H CB 0.381 30.144 29.762 0.001 0.000 1.621 37 H HN 0.516 nan 8.280 nan 0.000 0.526 38 S N 2.020 117.744 115.700 0.040 0.000 2.667 38 S HA 0.316 4.786 4.470 0.000 0.000 0.292 38 S C 0.512 175.117 174.600 0.008 0.000 1.126 38 S CA -0.854 57.373 58.200 0.044 0.000 0.881 38 S CB 1.627 64.845 63.200 0.031 0.000 1.132 38 S HN 0.680 nan 8.310 nan 0.000 0.492 39 K N 0.577 120.988 120.400 0.019 0.000 2.444 39 K HA 0.156 4.476 4.320 0.000 0.000 0.193 39 K C -0.265 176.336 176.600 0.001 0.000 1.024 39 K CA 0.316 56.607 56.287 0.006 0.000 1.077 39 K CB 0.115 32.623 32.500 0.014 0.000 0.833 39 K HN 0.572 nan 8.250 nan 0.000 0.517 40 E N 1.606 121.808 120.200 0.003 0.000 2.290 40 E HA 0.063 4.413 4.350 0.000 0.000 0.277 40 E C 0.062 176.660 176.600 -0.005 0.000 1.035 40 E CA -0.045 56.355 56.400 0.001 0.000 0.873 40 E CB 0.621 30.323 29.700 0.004 0.000 1.029 40 E HN 0.245 nan 8.360 nan 0.000 0.419 41 I N 0.552 121.119 120.570 -0.005 0.000 3.010 41 I HA 0.267 4.437 4.170 0.000 0.000 0.330 41 I C -2.040 174.074 176.117 -0.005 0.000 1.334 41 I CA -2.027 59.268 61.300 -0.008 0.000 0.945 41 I CB 0.310 38.304 38.000 -0.010 0.000 2.027 41 I HN 0.246 nan 8.210 nan 0.000 0.564 42 P HA -0.236 nan 4.420 nan 0.000 0.217 42 P C 1.770 179.068 177.300 -0.002 0.000 1.151 42 P CA 2.005 65.104 63.100 -0.002 0.000 0.849 42 P CB 0.270 31.970 31.700 -0.000 0.000 0.787 43 A N -0.768 122.050 122.820 -0.004 0.000 2.019 43 A HA -0.053 4.267 4.320 0.000 0.000 0.219 43 A C 1.397 178.979 177.584 -0.004 0.000 1.164 43 A CA 0.786 52.821 52.037 -0.005 0.000 0.644 43 A CB -1.054 17.942 19.000 -0.007 0.000 0.805 43 A HN 0.165 nan 8.150 nan 0.000 0.449 44 L N -0.436 120.784 121.223 -0.005 0.000 2.334 44 L HA 0.518 4.858 4.340 0.000 0.000 0.277 44 L C 0.409 177.277 176.870 -0.003 0.000 1.075 44 L CA -0.240 54.598 54.840 -0.005 0.000 0.804 44 L CB 1.590 43.645 42.059 -0.006 0.000 1.174 44 L HN 0.277 nan 8.230 nan 0.000 0.438 45 T N 1.407 115.960 114.554 -0.002 0.000 2.653 45 T HA 0.728 5.078 4.350 0.000 0.000 0.306 45 T C -2.000 172.700 174.700 0.000 0.000 1.426 45 T CA -0.131 61.968 62.100 -0.000 0.000 1.008 45 T CB 1.710 70.578 68.868 0.001 0.000 1.692 45 T HN 0.623 nan 8.240 nan 0.000 0.483 46 A N 1.679 124.499 122.820 0.001 0.000 2.679 46 A HA 0.559 4.879 4.320 0.000 0.000 0.288 46 A C 1.004 178.589 177.584 0.002 0.000 1.160 46 A CA 0.015 52.053 52.037 0.001 0.000 0.763 46 A CB 0.325 19.326 19.000 0.002 0.000 1.270 46 A HN 1.447 nan 8.150 nan 0.000 0.417 47 V N 0.325 120.240 119.914 0.002 0.000 3.078 47 V HA -0.133 3.987 4.120 0.000 0.000 0.265 47 V C 1.554 177.650 176.094 0.003 0.000 1.122 47 V CA 2.238 64.540 62.300 0.003 0.000 1.141 47 V CB -0.936 30.888 31.823 0.002 0.000 0.735 47 V HN 0.733 nan 8.190 nan 0.000 0.498 48 E N 2.147 122.349 120.200 0.003 0.000 2.130 48 E HA -0.209 4.141 4.350 0.000 0.000 0.196 48 E C 2.401 179.004 176.600 0.005 0.000 0.998 48 E CA 2.320 58.722 56.400 0.003 0.000 0.806 48 E CB -0.826 28.876 29.700 0.003 0.000 0.738 48 E HN 0.943 nan 8.360 nan 0.000 0.459 49 T N -3.339 111.218 114.554 0.006 0.000 2.897 49 T HA -0.088 4.262 4.350 0.000 0.000 0.271 49 T C 1.788 176.493 174.700 0.009 0.000 1.084 49 T CA 1.169 63.273 62.100 0.007 0.000 1.123 49 T CB -0.292 68.580 68.868 0.007 0.000 0.865 49 T HN 0.377 nan 8.240 nan 0.000 0.496 50 G N 0.773 109.578 108.800 0.009 0.000 2.195 50 G HA2 0.068 4.028 3.960 0.000 0.000 0.224 50 G HA3 0.068 4.028 3.960 0.000 0.000 0.224 50 G C 0.186 175.093 174.900 0.012 0.000 0.990 50 G CA -0.114 44.993 45.100 0.011 0.000 0.639 50 G HN 1.228 nan 8.290 nan 0.000 0.514 51 A N 0.067 122.893 122.820 0.010 0.000 2.295 51 A HA 0.814 5.134 4.320 0.000 0.000 0.318 51 A C 0.352 177.942 177.584 0.009 0.000 1.134 51 A CA 0.523 52.566 52.037 0.011 0.000 0.827 51 A CB 0.920 19.927 19.000 0.010 0.000 1.136 51 A HN 0.641 nan 8.150 nan 0.000 0.493 52 T N 2.220 116.779 114.554 0.009 0.000 2.771 52 T HA 0.191 4.541 4.350 0.000 0.000 0.291 52 T C 0.312 175.016 174.700 0.006 0.000 0.954 52 T CA -0.273 61.831 62.100 0.007 0.000 1.045 52 T CB 0.241 69.114 68.868 0.008 0.000 0.917 52 T HN 0.627 nan 8.240 nan 0.000 0.484 53 N N 4.587 123.290 118.700 0.005 0.000 2.434 53 N HA 0.099 4.839 4.740 0.000 0.000 0.268 53 N C -2.010 173.502 175.510 0.003 0.000 1.256 53 N CA -1.651 51.401 53.050 0.004 0.000 0.914 53 N CB 0.662 39.151 38.487 0.003 0.000 1.088 53 N HN 0.270 nan 8.380 nan 0.000 0.478 54 P HA 0.154 nan 4.420 nan 0.000 0.220 54 P C -0.393 176.908 177.300 0.002 0.000 1.778 54 P CA 0.043 63.145 63.100 0.003 0.000 0.912 54 P CB -0.173 31.529 31.700 0.004 0.000 1.861 55 L N 0.513 121.737 121.223 0.002 0.000 2.375 55 L HA 0.441 4.781 4.340 0.000 0.000 0.271 55 L C 0.831 177.701 176.870 -0.000 0.000 1.107 55 L CA -0.975 53.866 54.840 0.001 0.000 0.806 55 L CB 1.288 43.347 42.059 0.001 0.000 1.146 55 L HN -0.049 nan 8.230 nan 0.000 0.447 56 V N -0.577 119.337 119.914 0.000 0.000 2.960 56 V HA 0.444 4.564 4.120 0.000 0.000 0.315 56 V C -2.017 174.077 176.094 -0.001 0.000 1.087 56 V CA -1.647 60.652 62.300 -0.001 0.000 0.982 56 V CB 1.252 33.075 31.823 -0.001 0.000 1.039 56 V HN 0.503 nan 8.190 nan 0.000 0.437 57 P HA -0.195 nan 4.420 nan 0.000 0.216 57 P C 1.814 179.115 177.300 0.002 0.000 1.154 57 P CA 2.457 65.556 63.100 -0.001 0.000 0.865 57 P CB -0.132 31.566 31.700 -0.003 0.000 0.789 58 S N -1.158 114.544 115.700 0.004 0.000 2.465 58 S HA -0.167 4.303 4.470 0.000 0.000 0.241 58 S C 1.506 176.110 174.600 0.006 0.000 1.000 58 S CA 1.274 59.479 58.200 0.007 0.000 0.964 58 S CB -1.060 62.147 63.200 0.011 0.000 0.763 58 S HN 0.132 nan 8.310 nan 0.000 0.512 59 D N 1.851 122.253 120.400 0.004 0.000 2.234 59 D HA -0.008 4.632 4.640 0.000 0.000 0.205 59 D C 1.955 178.256 176.300 0.002 0.000 0.962 59 D CA 1.806 55.808 54.000 0.003 0.000 0.855 59 D CB -0.213 40.589 40.800 0.002 0.000 0.951 59 D HN 0.783 nan 8.370 nan 0.000 0.500 60 T N -2.526 112.029 114.554 0.001 0.000 2.975 60 T HA 0.278 4.628 4.350 0.000 0.000 0.257 60 T C 0.589 175.290 174.700 0.001 0.000 1.003 60 T CA -0.264 61.836 62.100 0.000 0.000 0.932 60 T CB 0.192 69.060 68.868 -0.001 0.000 1.087 60 T HN -0.011 nan 8.240 nan 0.000 0.512 61 V N -1.577 118.339 119.914 0.003 0.000 3.078 61 V HA 0.591 4.711 4.120 0.000 0.000 0.311 61 V C -1.228 174.870 176.094 0.006 0.000 1.138 61 V CA -1.426 60.876 62.300 0.004 0.000 1.007 61 V CB 2.024 33.848 31.823 0.003 0.000 1.045 61 V HN 0.168 nan 8.190 nan 0.000 0.432 62 Q N 2.058 121.863 119.800 0.007 0.000 2.297 62 Q HA 0.474 4.814 4.340 0.000 0.000 0.267 62 Q C 0.056 176.062 176.000 0.010 0.000 1.006 62 Q CA 0.169 55.978 55.803 0.010 0.000 0.896 62 Q CB 1.199 29.943 28.738 0.010 0.000 1.186 62 Q HN 1.020 nan 8.270 nan 0.000 0.392 63 T N -0.141 114.421 114.554 0.013 0.000 2.932 63 T HA 0.672 5.022 4.350 0.000 0.000 0.289 63 T C -0.153 174.561 174.700 0.024 0.000 1.039 63 T CA -1.169 60.940 62.100 0.015 0.000 1.024 63 T CB 1.681 70.557 68.868 0.014 0.000 1.090 63 T HN 0.669 nan 8.240 nan 0.000 0.496 64 R N 0.227 120.741 120.500 0.024 0.000 2.608 64 R HA 0.429 4.769 4.340 0.000 0.000 0.255 64 R C -0.103 176.240 176.300 0.071 0.000 1.086 64 R CA -1.001 55.124 56.100 0.043 0.000 1.125 64 R CB 0.501 30.819 30.300 0.029 0.000 1.193 64 R HN 0.835 nan 8.270 nan 0.000 0.553 65 H N 0.687 119.751 119.070 -0.010 0.000 2.723 65 H HA 0.280 4.836 4.556 0.000 0.000 0.294 65 H C -1.192 174.124 175.328 -0.020 0.000 1.079 65 H CA -0.514 55.526 56.048 -0.015 0.000 1.411 65 H CB 0.973 30.728 29.762 -0.012 0.000 1.439 65 H HN 0.253 nan 8.280 nan 0.000 0.474 66 V N 6.463 126.131 119.914 -0.409 0.000 2.495 66 V HA 0.109 4.229 4.120 0.000 0.000 0.298 66 V C -0.018 175.757 176.094 -0.530 0.000 1.031 66 V CA -0.902 61.172 62.300 -0.377 0.000 0.871 66 V CB 1.823 33.531 31.823 -0.192 0.000 0.988 66 V HN 0.530 nan 8.190 nan 0.000 0.432 67 V N 4.343 123.991 119.914 -0.443 0.000 2.353 67 V HA 0.235 4.355 4.120 0.000 0.000 0.264 67 V C 0.263 176.029 176.094 -0.547 0.000 1.049 67 V CA -0.361 61.700 62.300 -0.399 0.000 0.896 67 V CB 1.076 32.757 31.823 -0.237 0.000 1.025 67 V HN 0.934 nan 8.190 nan 0.000 0.475 68 Q N 3.672 123.221 119.800 -0.418 0.000 2.313 68 Q HA 0.145 4.485 4.340 0.000 0.000 0.266 68 Q C 0.507 176.229 176.000 -0.463 0.000 0.989 68 Q CA 0.572 56.146 55.803 -0.382 0.000 0.890 68 Q CB 0.493 29.120 28.738 -0.186 0.000 1.200 68 Q HN 0.683 nan 8.270 nan 0.000 0.396 69 H N 2.717 121.769 119.070 -0.030 0.000 3.046 69 H HA 0.276 4.832 4.556 0.000 0.000 0.262 69 H C -0.132 175.186 175.328 -0.018 0.000 1.044 69 H CA -0.096 55.939 56.048 -0.022 0.000 1.209 69 H CB 0.679 30.429 29.762 -0.020 0.000 1.507 69 H HN 0.411 nan 8.280 nan 0.000 0.507 70 R N 1.164 121.696 120.500 0.054 0.000 2.694 70 R HA 0.260 4.600 4.340 0.000 0.000 0.268 70 R C 0.226 176.535 176.300 0.016 0.000 1.061 70 R CA 0.191 56.309 56.100 0.031 0.000 1.133 70 R CB 0.852 31.157 30.300 0.009 0.000 1.020 70 R HN 0.023 nan 8.270 nan 0.000 0.475 71 S N -0.101 115.606 115.700 0.012 0.000 2.570 71 S HA 0.335 4.805 4.470 0.000 0.000 0.286 71 S C -0.045 174.554 174.600 -0.002 0.000 1.099 71 S CA -0.888 57.315 58.200 0.005 0.000 0.913 71 S CB 1.508 64.713 63.200 0.009 0.000 1.085 71 S HN 0.606 nan 8.310 nan 0.000 0.480 72 R N 1.527 122.023 120.500 -0.007 0.000 2.568 72 R HA 0.130 4.470 4.340 0.000 0.000 0.288 72 R C 1.716 178.009 176.300 -0.011 0.000 1.077 72 R CA 0.472 56.564 56.100 -0.013 0.000 1.102 72 R CB -0.132 30.156 30.300 -0.020 0.000 1.278 72 R HN 0.755 nan 8.270 nan 0.000 0.560 73 S N 0.677 116.374 115.700 -0.005 0.000 2.370 73 S HA -0.243 4.227 4.470 0.000 0.000 0.226 73 S C 1.763 176.364 174.600 0.001 0.000 1.033 73 S CA 1.188 59.387 58.200 -0.001 0.000 1.011 73 S CB -0.053 63.148 63.200 0.001 0.000 0.852 73 S HN 0.422 nan 8.310 nan 0.000 0.457 74 E N 1.161 121.361 120.200 0.002 0.000 2.481 74 E HA 0.014 4.364 4.350 0.000 0.000 0.195 74 E C 0.937 177.549 176.600 0.020 0.000 1.047 74 E CA 0.691 57.096 56.400 0.009 0.000 0.867 74 E CB 0.040 29.743 29.700 0.005 0.000 0.858 74 E HN 0.799 nan 8.360 nan 0.000 0.513 75 S N -0.240 115.460 115.700 0.000 0.000 2.572 75 S HA 0.071 4.541 4.470 0.000 0.000 0.228 75 S C 0.600 175.175 174.600 -0.042 0.000 0.963 75 S CA -0.305 57.880 58.200 -0.025 0.000 0.939 75 S CB 0.268 63.426 63.200 -0.069 0.000 0.804 75 S HN 0.151 nan 8.310 nan 0.000 0.480 76 S N 1.646 117.341 115.700 -0.008 0.000 2.568 76 S HA 0.256 4.726 4.470 0.000 0.000 0.282 76 S C 1.381 175.997 174.600 0.025 0.000 1.338 76 S CA -0.783 57.412 58.200 -0.008 0.000 1.045 76 S CB 0.038 63.240 63.200 0.003 0.000 0.873 76 S HN 0.129 nan 8.310 nan 0.000 0.516 77 I N 1.602 122.180 120.570 0.013 0.000 2.194 77 I HA -0.140 4.030 4.170 0.000 0.000 0.246 77 I C 2.636 178.900 176.117 0.245 0.000 1.093 77 I CA 1.429 62.796 61.300 0.112 0.000 1.355 77 I CB -1.737 36.251 38.000 -0.021 0.000 1.046 77 I HN 0.752 nan 8.210 nan 0.000 0.413 78 E N 0.933 121.207 120.200 0.123 0.000 2.033 78 E HA -0.178 4.172 4.350 0.000 0.000 0.199 78 E C 2.374 179.044 176.600 0.118 0.000 1.011 78 E CA 1.768 58.236 56.400 0.113 0.000 0.815 78 E CB -0.243 29.488 29.700 0.052 0.000 0.755 78 E HN 0.417 nan 8.360 nan 0.000 0.451 79 S N 0.694 116.443 115.700 0.082 0.000 2.382 79 S HA -0.149 4.321 4.470 0.000 0.000 0.228 79 S C 1.700 176.330 174.600 0.049 0.000 1.027 79 S CA 0.926 59.157 58.200 0.051 0.000 0.991 79 S CB -0.420 62.803 63.200 0.037 0.000 0.823 79 S HN 0.253 nan 8.310 nan 0.000 0.469 80 F N 1.271 121.149 119.950 -0.121 0.000 2.171 80 F HA -0.033 4.494 4.527 0.000 0.000 0.300 80 F C 1.292 176.859 175.800 -0.388 0.000 1.090 80 F CA 1.104 58.929 58.000 -0.291 0.000 1.293 80 F CB -0.244 38.506 39.000 -0.416 0.000 1.013 80 F HN 0.141 nan 8.300 nan 0.000 0.486 81 F N -0.264 119.652 119.950 -0.058 0.000 2.727 81 F HA 0.375 4.902 4.527 0.000 0.000 0.302 81 F C 1.655 177.355 175.800 -0.165 0.000 1.097 81 F CA 0.279 58.177 58.000 -0.171 0.000 1.330 81 F CB -0.759 38.173 39.000 -0.114 0.000 1.084 81 F HN -0.070 nan 8.300 nan 0.000 0.578 82 A N 1.276 124.108 122.820 0.020 0.000 3.046 82 A HA 0.409 4.729 4.320 0.000 0.000 0.259 82 A C 0.378 177.929 177.584 -0.056 0.000 1.843 82 A CA 0.260 52.284 52.037 -0.021 0.000 1.451 82 A CB -0.875 18.115 19.000 -0.017 0.000 1.025 82 A HN 0.311 nan 8.150 nan 0.000 0.625 83 R N -0.530 119.932 120.500 -0.064 0.000 2.604 83 R HA 0.477 4.817 4.340 0.000 0.000 0.270 83 R C -0.053 176.211 176.300 -0.059 0.000 1.052 83 R CA 0.031 56.086 56.100 -0.075 0.000 0.902 83 R CB 1.554 31.792 30.300 -0.104 0.000 1.233 83 R HN 0.451 nan 8.270 nan 0.000 0.455 84 G N 1.821 110.592 108.800 -0.049 0.000 2.365 84 G HA2 0.506 4.466 3.960 0.000 0.000 0.293 84 G HA3 0.506 4.466 3.960 0.000 0.000 0.293 84 G C -0.643 174.305 174.900 0.081 0.000 1.128 84 G CA -0.104 44.994 45.100 -0.003 0.000 0.971 84 G HN 0.610 nan 8.290 nan 0.000 0.422 85 A N 2.329 125.185 122.820 0.059 0.000 2.312 85 A HA 0.496 4.816 4.320 0.000 0.000 0.326 85 A C 0.413 177.981 177.584 -0.028 0.000 1.172 85 A CA -0.542 51.525 52.037 0.050 0.000 0.821 85 A CB 0.893 19.882 19.000 -0.018 0.000 1.166 85 A HN 0.981 nan 8.150 nan 0.000 0.493 86 C N 3.628 122.850 119.300 -0.129 0.000 2.624 86 C HA 0.354 4.814 4.460 0.000 0.000 0.397 86 C C 1.609 176.406 174.990 -0.322 0.000 1.331 86 C CA 0.310 59.021 59.018 -0.512 0.000 1.716 86 C CB -1.476 25.983 27.740 -0.469 0.000 2.452 86 C HN 0.991 nan 8.230 nan 0.000 0.586 87 V N 3.519 123.218 119.914 -0.359 0.000 3.565 87 V HA 0.364 4.484 4.120 0.000 0.000 0.260 87 V C 0.743 176.651 176.094 -0.310 0.000 1.231 87 V CA 0.852 63.027 62.300 -0.208 0.000 1.100 87 V CB -0.567 31.225 31.823 -0.051 0.000 0.807 87 V HN 0.889 nan 8.190 nan 0.000 0.454 88 T N -0.184 114.050 114.554 -0.534 0.000 2.775 88 T HA 0.609 4.959 4.350 0.000 0.000 0.320 88 T C -2.031 172.346 174.700 -0.540 0.000 1.597 88 T CA -0.390 61.335 62.100 -0.625 0.000 1.022 88 T CB 1.745 69.838 68.868 -1.290 0.000 1.485 88 T HN 0.210 nan 8.240 nan 0.000 0.494 89 I N 3.331 123.661 120.570 -0.401 0.000 2.439 89 I HA 0.444 4.614 4.170 0.000 0.000 0.285 89 I C -0.225 175.758 176.117 -0.222 0.000 1.021 89 I CA -0.656 60.480 61.300 -0.273 0.000 1.091 89 I CB 1.786 39.681 38.000 -0.174 0.000 1.242 89 I HN 0.485 nan 8.210 nan 0.000 0.439 90 M N 5.062 124.554 119.600 -0.180 0.000 2.238 90 M HA 0.394 4.874 4.480 0.000 0.000 0.350 90 M C -0.462 175.819 176.300 -0.032 0.000 1.138 90 M CA -0.270 54.978 55.300 -0.087 0.000 1.040 90 M CB 1.778 34.355 32.600 -0.039 0.000 1.639 90 M HN 0.434 nan 8.290 nan 0.000 0.451 91 T N 3.408 117.958 114.554 -0.006 0.000 2.758 91 T HA 0.603 4.953 4.350 0.000 0.000 0.285 91 T C -0.282 174.439 174.700 0.036 0.000 0.981 91 T CA -0.740 61.366 62.100 0.009 0.000 0.965 91 T CB 0.910 69.776 68.868 -0.003 0.000 0.927 91 T HN 0.567 nan 8.240 nan 0.000 0.448 92 V N 0.559 120.509 119.914 0.060 0.000 3.074 92 V HA 1.007 5.127 4.120 0.000 0.000 0.314 92 V C -1.279 174.839 176.094 0.040 0.000 1.117 92 V CA -1.223 61.123 62.300 0.076 0.000 1.014 92 V CB 2.324 34.232 31.823 0.143 0.000 1.057 92 V HN 0.874 nan 8.190 nan 0.000 0.438 93 D N 0.465 120.863 120.400 -0.004 0.000 2.626 93 D HA 0.458 5.098 4.640 0.000 0.000 0.278 93 D C -1.366 174.846 176.300 -0.147 0.000 1.211 93 D CA -0.567 53.401 54.000 -0.054 0.000 0.903 93 D CB 1.740 42.516 40.800 -0.040 0.000 1.408 93 D HN 0.621 nan 8.370 nan 0.000 0.454 94 N N 0.190 118.786 118.700 -0.174 0.000 2.617 94 N HA 0.434 5.174 4.740 0.000 0.000 0.263 94 N C -2.912 172.503 175.510 -0.158 0.000 1.074 94 N CA -1.486 51.396 53.050 -0.281 0.000 0.841 94 N CB 1.667 39.959 38.487 -0.326 0.000 1.221 94 N HN 0.131 nan 8.380 nan 0.000 0.529 95 P HA 0.326 nan 4.420 nan 0.000 0.282 95 P C -0.617 176.740 177.300 0.096 0.000 1.287 95 P CA -0.578 62.540 63.100 0.030 0.000 0.792 95 P CB 0.482 32.211 31.700 0.049 0.000 1.163 96 A N 0.455 123.298 122.820 0.038 0.000 2.466 96 A HA 0.200 4.520 4.320 0.000 0.000 0.238 96 A C 1.727 179.260 177.584 -0.084 0.000 1.074 96 A CA 0.632 52.672 52.037 0.006 0.000 0.774 96 A CB -0.694 18.294 19.000 -0.020 0.000 1.015 96 A HN 0.603 nan 8.150 nan 0.000 0.498 97 S N 0.486 116.089 115.700 -0.161 0.000 2.382 97 S HA -0.190 4.280 4.470 0.000 0.000 0.228 97 S C 1.597 176.052 174.600 -0.242 0.000 1.027 97 S CA 1.899 59.869 58.200 -0.384 0.000 0.991 97 S CB -1.341 61.726 63.200 -0.222 0.000 0.823 97 S HN 1.382 nan 8.310 nan 0.000 0.469 98 T N 0.466 114.945 114.554 -0.126 0.000 3.155 98 T HA 0.025 4.375 4.350 0.000 0.000 0.264 98 T C 0.981 175.644 174.700 -0.061 0.000 1.160 98 T CA 0.891 62.944 62.100 -0.078 0.000 1.075 98 T CB -1.351 67.487 68.868 -0.049 0.000 0.921 98 T HN 0.686 nan 8.240 nan 0.000 0.533 99 T N 1.191 115.705 114.554 -0.066 0.000 2.899 99 T HA 0.209 4.559 4.350 0.000 0.000 0.295 99 T C 1.071 175.757 174.700 -0.023 0.000 1.033 99 T CA -0.219 61.861 62.100 -0.033 0.000 1.084 99 T CB 0.781 69.639 68.868 -0.016 0.000 0.979 99 T HN 0.441 nan 8.240 nan 0.000 0.532 100 N N 1.450 120.146 118.700 -0.008 0.000 2.515 100 N HA 0.028 4.768 4.740 0.000 0.000 0.185 100 N C 0.342 175.862 175.510 0.016 0.000 1.109 100 N CA 0.142 53.194 53.050 0.004 0.000 0.903 100 N CB 0.076 38.567 38.487 0.005 0.000 0.969 100 N HN 0.587 nan 8.380 nan 0.000 0.450 101 K N 0.901 121.311 120.400 0.018 0.000 2.130 101 K HA 0.119 4.439 4.320 0.000 0.000 0.268 101 K C -0.733 175.897 176.600 0.050 0.000 0.983 101 K CA -0.727 55.578 56.287 0.030 0.000 0.893 101 K CB 0.805 33.318 32.500 0.022 0.000 1.066 101 K HN 0.089 nan 8.250 nan 0.000 0.450 102 D N 2.610 123.055 120.400 0.074 0.000 2.449 102 D HA -0.071 4.570 4.640 0.000 0.000 0.236 102 D C -0.073 176.291 176.300 0.107 0.000 1.149 102 D CA 0.633 54.706 54.000 0.121 0.000 0.878 102 D CB 0.770 41.665 40.800 0.158 0.000 1.198 102 D HN 0.343 nan 8.370 nan 0.000 0.446 103 K N 2.242 122.717 120.400 0.126 0.000 2.402 103 K HA 0.007 4.327 4.320 0.000 0.000 0.285 103 K C -0.261 176.391 176.600 0.087 0.000 1.054 103 K CA -0.560 55.721 56.287 -0.011 0.000 1.001 103 K CB 0.229 32.504 32.500 -0.376 0.000 0.946 103 K HN 0.209 nan 8.250 nan 0.000 0.473 104 L N 7.875 129.117 121.223 0.033 0.000 2.485 104 L HA 0.182 4.522 4.340 0.000 0.000 0.279 104 L C -0.916 176.028 176.870 0.124 0.000 1.124 104 L CA 0.266 55.131 54.840 0.042 0.000 0.888 104 L CB -0.501 41.555 42.059 -0.006 0.000 1.217 104 L HN 0.477 nan 8.230 nan 0.000 0.464 105 F N 3.880 123.906 119.950 0.128 0.000 2.432 105 F HA 0.889 5.416 4.527 0.000 0.000 0.329 105 F C 0.074 175.984 175.800 0.183 0.000 1.076 105 F CA -0.946 57.158 58.000 0.173 0.000 1.018 105 F CB 0.636 39.816 39.000 0.301 0.000 1.201 105 F HN 0.566 nan 8.300 nan 0.000 0.489 106 A N 2.506 125.492 122.820 0.277 0.000 2.306 106 A HA 0.734 5.054 4.320 0.000 0.000 0.314 106 A C -1.153 176.590 177.584 0.265 0.000 1.164 106 A CA -0.766 51.363 52.037 0.154 0.000 0.822 106 A CB 1.189 20.282 19.000 0.154 0.000 1.130 106 A HN 0.778 nan 8.150 nan 0.000 0.496 107 V N 2.148 122.161 119.914 0.165 0.000 2.444 107 V HA 0.471 4.591 4.120 0.000 0.000 0.294 107 V C -1.280 174.966 176.094 0.254 0.000 1.022 107 V CA -0.240 62.188 62.300 0.214 0.000 0.850 107 V CB 1.457 33.366 31.823 0.142 0.000 0.992 107 V HN 0.922 nan 8.190 nan 0.000 0.426 108 W N 6.008 127.352 121.300 0.073 0.000 2.619 108 W HA 0.527 5.187 4.660 0.000 0.000 0.327 108 W C -0.304 176.248 176.519 0.055 0.000 1.027 108 W CA -1.331 56.045 57.345 0.051 0.000 1.233 108 W CB 1.445 30.939 29.460 0.056 0.000 1.370 108 W HN 0.487 nan 8.180 nan 0.000 0.453 109 K N 6.683 126.789 120.400 -0.490 0.000 2.349 109 K HA 0.274 4.594 4.320 0.000 0.000 0.289 109 K C 0.026 175.896 176.600 -1.217 0.000 1.064 109 K CA -0.321 55.611 56.287 -0.592 0.000 0.947 109 K CB 0.262 32.569 32.500 -0.322 0.000 1.007 109 K HN 0.583 nan 8.250 nan 0.000 0.478 110 I N 3.892 123.849 120.570 -1.023 0.000 2.662 110 I HA -0.032 4.138 4.170 0.000 0.000 0.285 110 I C 0.596 176.362 176.117 -0.585 0.000 1.161 110 I CA 0.739 61.328 61.300 -1.185 0.000 1.415 110 I CB 0.627 38.345 38.000 -0.470 0.000 1.385 110 I HN 0.637 nan 8.210 nan 0.000 0.552 111 T N 4.639 118.913 114.554 -0.465 0.000 2.830 111 T HA 0.288 4.638 4.350 0.000 0.000 0.322 111 T C 0.034 174.761 174.700 0.045 0.000 1.501 111 T CA -0.601 61.393 62.100 -0.176 0.000 1.036 111 T CB 0.818 69.546 68.868 -0.234 0.000 1.379 111 T HN 0.436 nan 8.240 nan 0.000 0.493 112 Y N 1.130 121.434 120.300 0.007 0.000 2.466 112 Y HA 0.545 5.095 4.550 0.000 0.000 0.272 112 Y C 1.442 177.317 175.900 -0.042 0.000 1.169 112 Y CA -0.064 58.033 58.100 -0.004 0.000 1.285 112 Y CB -0.230 38.197 38.460 -0.056 0.000 1.078 112 Y HN 0.434 nan 8.280 nan 0.000 0.523 113 K N 0.277 120.563 120.400 -0.190 0.000 2.404 113 K HA 0.020 4.340 4.320 0.000 0.000 0.194 113 K C 0.270 176.814 176.600 -0.092 0.000 1.023 113 K CA 0.331 56.505 56.287 -0.187 0.000 1.094 113 K CB 0.197 32.496 32.500 -0.336 0.000 0.841 113 K HN 0.232 nan 8.250 nan 0.000 0.523 114 D N 0.889 121.294 120.400 0.010 0.000 2.323 114 D HA -0.055 4.585 4.640 0.000 0.000 0.209 114 D C 0.772 177.071 176.300 -0.002 0.000 0.973 114 D CA 0.860 54.878 54.000 0.029 0.000 0.874 114 D CB 0.349 41.220 40.800 0.118 0.000 0.930 114 D HN 0.246 nan 8.370 nan 0.000 0.521 115 T N -2.755 111.794 114.554 -0.009 0.000 2.930 115 T HA 0.433 4.784 4.350 0.000 0.000 0.290 115 T C 1.262 175.961 174.700 -0.002 0.000 1.052 115 T CA -0.631 61.463 62.100 -0.010 0.000 1.017 115 T CB 2.118 70.967 68.868 -0.031 0.000 1.137 115 T HN -0.156 nan 8.240 nan 0.000 0.511 116 V N -0.604 119.337 119.914 0.046 0.000 2.825 116 V HA 0.046 4.166 4.120 0.000 0.000 0.246 116 V C 2.360 178.542 176.094 0.146 0.000 1.068 116 V CA 0.632 63.000 62.300 0.113 0.000 1.088 116 V CB -1.246 30.733 31.823 0.260 0.000 0.733 116 V HN 0.873 nan 8.190 nan 0.000 0.468 117 Q N 0.299 120.156 119.800 0.095 0.000 2.002 117 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 117 Q C 2.298 178.341 176.000 0.072 0.000 0.988 117 Q CA 2.296 58.148 55.803 0.081 0.000 0.843 117 Q CB -0.400 28.359 28.738 0.035 0.000 0.908 117 Q HN 0.607 nan 8.270 nan 0.000 0.420 118 L N 1.019 122.265 121.223 0.038 0.000 2.046 118 L HA -0.173 4.167 4.340 0.000 0.000 0.208 118 L C 2.435 179.325 176.870 0.034 0.000 1.077 118 L CA 1.688 56.545 54.840 0.027 0.000 0.747 118 L CB -0.462 41.591 42.059 -0.009 0.000 0.896 118 L HN 0.087 nan 8.230 nan 0.000 0.432 119 R N -0.500 120.030 120.500 0.049 0.000 2.113 119 R HA -0.253 4.088 4.340 0.000 0.000 0.244 119 R C 2.584 178.966 176.300 0.137 0.000 1.142 119 R CA 2.098 58.228 56.100 0.051 0.000 0.953 119 R CB -0.363 29.936 30.300 -0.001 0.000 0.860 119 R HN 0.376 nan 8.270 nan 0.000 0.438 120 R N 0.496 121.152 120.500 0.261 0.000 2.081 120 R HA -0.133 4.207 4.340 0.000 0.000 0.235 120 R C 2.123 178.638 176.300 0.359 0.000 1.131 120 R CA 1.905 58.206 56.100 0.335 0.000 0.960 120 R CB 0.003 30.485 30.300 0.304 0.000 0.856 120 R HN 0.230 nan 8.270 nan 0.000 0.436 121 K N 0.190 120.812 120.400 0.370 0.000 2.057 121 K HA -0.119 4.201 4.320 0.000 0.000 0.207 121 K C 2.122 179.187 176.600 0.774 0.000 1.049 121 K CA 1.283 57.900 56.287 0.549 0.000 0.931 121 K CB -0.128 32.459 32.500 0.144 0.000 0.714 121 K HN 0.189 nan 8.250 nan 0.000 0.440 122 L N 1.069 122.598 121.223 0.510 0.000 2.083 122 L HA -0.166 4.174 4.340 0.000 0.000 0.209 122 L C 1.764 178.847 176.870 0.355 0.000 1.083 122 L CA 1.203 56.233 54.840 0.317 0.000 0.752 122 L CB -0.225 41.551 42.059 -0.471 0.000 0.899 122 L HN 0.218 nan 8.230 nan 0.000 0.433 123 E N -0.628 119.740 120.200 0.280 0.000 2.511 123 E HA -0.120 4.230 4.350 0.000 0.000 0.196 123 E C 1.616 178.400 176.600 0.308 0.000 1.066 123 E CA 0.184 56.826 56.400 0.404 0.000 0.871 123 E CB 0.028 29.970 29.700 0.403 0.000 0.863 123 E HN 0.400 nan 8.360 nan 0.000 0.520 124 F N -0.050 119.944 119.950 0.074 0.000 2.546 124 F HA -0.048 4.479 4.527 0.000 0.000 0.298 124 F C 0.370 175.736 175.800 -0.723 0.000 1.120 124 F CA 0.786 58.548 58.000 -0.396 0.000 1.456 124 F CB 0.238 38.792 39.000 -0.743 0.000 1.088 124 F HN -0.104 nan 8.300 nan 0.000 0.572 125 F N -1.893 118.380 119.950 0.538 0.000 2.563 125 F HA 0.284 4.811 4.527 0.000 0.000 0.316 125 F C 1.189 177.253 175.800 0.439 0.000 1.076 125 F CA -1.091 57.167 58.000 0.429 0.000 0.921 125 F CB 0.916 40.163 39.000 0.411 0.000 1.209 125 F HN -0.437 nan 8.300 nan 0.000 0.462 126 T N -0.184 114.583 114.554 0.355 0.000 2.812 126 T HA -0.073 4.277 4.350 0.000 0.000 0.264 126 T C -0.368 174.167 174.700 -0.275 0.000 1.042 126 T CA 1.520 63.648 62.100 0.046 0.000 1.140 126 T CB -0.237 68.382 68.868 -0.416 0.000 0.870 126 T HN 0.326 nan 8.240 nan 0.000 0.445 127 Y N 0.630 121.049 120.300 0.197 0.000 2.536 127 Y HA 0.613 5.163 4.550 0.000 0.000 0.347 127 Y C 0.032 176.040 175.900 0.180 0.000 1.000 127 Y CA -1.685 56.451 58.100 0.060 0.000 1.051 127 Y CB 1.903 40.447 38.460 0.141 0.000 1.259 127 Y HN 0.045 nan 8.280 nan 0.000 0.468 128 S N 1.337 117.248 115.700 0.351 0.000 2.550 128 S HA 0.799 5.269 4.470 0.000 0.000 0.270 128 S C -1.401 173.414 174.600 0.360 0.000 1.145 128 S CA -1.222 57.253 58.200 0.459 0.000 0.852 128 S CB 2.469 66.012 63.200 0.571 0.000 1.119 128 S HN 0.704 nan 8.310 nan 0.000 0.465 129 R N 0.811 121.469 120.500 0.263 0.000 2.561 129 R HA 0.811 5.151 4.340 0.000 0.000 0.297 129 R C -1.619 174.745 176.300 0.106 0.000 0.969 129 R CA -0.660 55.361 56.100 -0.132 0.000 0.879 129 R CB 1.528 31.697 30.300 -0.218 0.000 1.178 129 R HN 0.774 nan 8.270 nan 0.000 0.445 130 F N -1.248 118.798 119.950 0.158 0.000 2.719 130 F HA 0.405 4.932 4.527 0.000 0.000 0.309 130 F C -1.280 174.665 175.800 0.242 0.000 1.138 130 F CA -1.416 56.680 58.000 0.160 0.000 0.943 130 F CB 0.923 39.977 39.000 0.090 0.000 1.304 130 F HN 0.190 nan 8.300 nan 0.000 0.445 131 D N 2.101 122.771 120.400 0.449 0.000 2.283 131 D HA 0.360 5.000 4.640 0.000 0.000 0.248 131 D C -0.817 175.710 176.300 0.378 0.000 1.072 131 D CA -0.006 54.210 54.000 0.361 0.000 0.929 131 D CB 1.943 42.970 40.800 0.379 0.000 1.182 131 D HN 0.696 nan 8.370 nan 0.000 0.433 132 M N 1.420 121.185 119.600 0.275 0.000 2.243 132 M HA 0.177 4.657 4.480 0.000 0.000 0.324 132 M C -0.713 175.635 176.300 0.080 0.000 1.031 132 M CA -0.567 54.857 55.300 0.206 0.000 0.949 132 M CB 1.640 34.371 32.600 0.219 0.000 1.615 132 M HN 0.237 nan 8.290 nan 0.000 0.430 133 E N 5.642 125.854 120.200 0.020 0.000 2.134 133 E HA 0.439 4.789 4.350 0.000 0.000 0.278 133 E C -1.791 174.780 176.600 -0.048 0.000 0.959 133 E CA -0.478 55.919 56.400 -0.006 0.000 0.783 133 E CB 1.132 30.817 29.700 -0.026 0.000 1.095 133 E HN 0.717 nan 8.360 nan 0.000 0.399 134 L N 4.223 125.408 121.223 -0.064 0.000 2.287 134 L HA 0.392 4.732 4.340 0.000 0.000 0.287 134 L C -0.413 176.262 176.870 -0.325 0.000 1.022 134 L CA -0.596 54.106 54.840 -0.230 0.000 0.814 134 L CB 1.879 43.785 42.059 -0.255 0.000 1.217 134 L HN 0.539 nan 8.230 nan 0.000 0.420 135 T N 2.796 117.123 114.554 -0.379 0.000 2.797 135 T HA 0.548 4.898 4.350 0.000 0.000 0.279 135 T C -0.585 173.881 174.700 -0.390 0.000 0.991 135 T CA -0.290 61.660 62.100 -0.250 0.000 0.979 135 T CB 0.840 69.644 68.868 -0.105 0.000 0.943 135 T HN 0.089 nan 8.240 nan 0.000 0.444 136 F N 1.996 121.927 119.950 -0.033 0.000 2.361 136 F HA 0.464 4.991 4.527 0.000 0.000 0.364 136 F C 0.114 175.794 175.800 -0.201 0.000 1.117 136 F CA -1.078 56.856 58.000 -0.109 0.000 1.071 136 F CB 0.967 39.845 39.000 -0.203 0.000 1.188 136 F HN 0.184 nan 8.300 nan 0.000 0.464 137 V N 4.964 124.902 119.914 0.041 0.000 2.406 137 V HA 0.384 4.504 4.120 0.000 0.000 0.272 137 V C -0.182 175.834 176.094 -0.130 0.000 1.043 137 V CA -0.629 61.637 62.300 -0.057 0.000 0.915 137 V CB 1.383 33.228 31.823 0.037 0.000 0.988 137 V HN 0.467 nan 8.190 nan 0.000 0.466 138 V N 4.968 124.730 119.914 -0.253 0.000 2.409 138 V HA 0.620 4.740 4.120 0.000 0.000 0.291 138 V C 0.192 176.256 176.094 -0.051 0.000 1.020 138 V CA -0.408 61.745 62.300 -0.244 0.000 0.848 138 V CB 1.979 33.497 31.823 -0.508 0.000 0.990 138 V HN 1.001 nan 8.190 nan 0.000 0.430 139 T N 1.813 116.401 114.554 0.056 0.000 2.893 139 T HA 0.936 5.286 4.350 0.000 0.000 0.291 139 T C -0.431 174.413 174.700 0.241 0.000 1.028 139 T CA -0.606 61.615 62.100 0.201 0.000 0.995 139 T CB 2.279 71.199 68.868 0.086 0.000 1.051 139 T HN 1.063 nan 8.240 nan 0.000 0.470 140 A N 2.365 125.340 122.820 0.259 0.000 2.515 140 A HA 0.919 5.239 4.320 0.000 0.000 0.296 140 A C -0.928 176.599 177.584 -0.094 0.000 1.094 140 A CA -1.024 51.006 52.037 -0.012 0.000 0.718 140 A CB 1.537 20.372 19.000 -0.274 0.000 1.307 140 A HN 1.181 nan 8.150 nan 0.000 0.408 141 N N -0.439 118.160 118.700 -0.167 0.000 2.708 141 N HA 0.500 5.240 4.740 0.000 0.000 0.257 141 N C -1.653 173.709 175.510 -0.246 0.000 1.373 141 N CA -0.522 52.412 53.050 -0.194 0.000 0.843 141 N CB 0.854 39.322 38.487 -0.032 0.000 1.503 141 N HN 0.271 nan 8.380 nan 0.000 0.504 142 F N 0.469 120.419 119.950 -0.001 0.000 2.443 142 F HA 0.288 4.815 4.527 0.000 0.000 0.353 142 F C 1.907 177.703 175.800 -0.007 0.000 1.101 142 F CA -0.010 57.984 58.000 -0.009 0.000 1.226 142 F CB 1.120 40.118 39.000 -0.003 0.000 1.140 142 F HN 0.511 nan 8.300 nan 0.000 0.557 143 T N 0.312 114.983 114.554 0.194 0.000 2.983 143 T HA 0.037 4.388 4.350 0.000 0.000 0.250 143 T C 0.310 175.057 174.700 0.078 0.000 1.037 143 T CA 0.354 62.514 62.100 0.100 0.000 1.142 143 T CB -0.107 68.796 68.868 0.060 0.000 0.876 143 T HN 0.420 nan 8.240 nan 0.000 0.455 144 E N 1.656 121.897 120.200 0.069 0.000 2.277 144 E HA 0.301 4.651 4.350 0.000 0.000 0.274 144 E C -0.416 176.186 176.600 0.002 0.000 1.022 144 E CA -0.269 56.146 56.400 0.025 0.000 0.853 144 E CB 0.851 30.554 29.700 0.005 0.000 1.086 144 E HN 0.001 nan 8.360 nan 0.000 0.397 145 T N 2.482 117.032 114.554 -0.007 0.000 4.729 145 T HA 0.014 4.364 4.350 0.000 0.000 0.219 145 T C 0.021 174.692 174.700 -0.049 0.000 0.849 145 T CA -0.005 62.081 62.100 -0.023 0.000 0.968 145 T CB -0.733 68.127 68.868 -0.013 0.000 1.436 145 T HN 0.264 nan 8.240 nan 0.000 1.056 146 N N 1.256 119.907 118.700 -0.081 0.000 2.671 146 N HA 0.308 5.048 4.740 0.000 0.000 0.303 146 N C 0.419 175.833 175.510 -0.160 0.000 1.277 146 N CA -0.734 52.248 53.050 -0.113 0.000 0.933 146 N CB 1.304 39.719 38.487 -0.119 0.000 1.190 146 N HN 0.217 nan 8.380 nan 0.000 0.600 147 N N -1.413 117.177 118.700 -0.184 0.000 2.118 147 N HA 0.129 4.869 4.740 0.000 0.000 0.226 147 N C 0.452 175.782 175.510 -0.300 0.000 1.305 147 N CA -0.291 52.641 53.050 -0.197 0.000 0.890 147 N CB 1.268 39.694 38.487 -0.102 0.000 1.118 147 N HN 0.494 nan 8.380 nan 0.000 0.511 148 G N 0.170 108.725 108.800 -0.408 0.000 2.590 148 G HA2 0.144 4.104 3.960 0.000 0.000 0.276 148 G HA3 0.144 4.104 3.960 0.000 0.000 0.276 148 G C -0.315 174.028 174.900 -0.929 0.000 1.337 148 G CA 0.180 44.865 45.100 -0.692 0.000 1.030 148 G HN 0.305 nan 8.290 nan 0.000 0.534 149 H N -2.157 116.873 119.070 -0.067 0.000 2.960 149 H HA 0.676 5.232 4.556 0.000 0.000 0.323 149 H C -0.533 174.888 175.328 0.156 0.000 1.326 149 H CA -0.346 55.733 56.048 0.053 0.000 1.124 149 H CB 1.230 31.027 29.762 0.058 0.000 1.853 149 H HN 0.831 nan 8.280 nan 0.000 0.536 150 A N 1.181 124.213 122.820 0.354 0.000 2.435 150 A HA 0.610 4.930 4.320 0.000 0.000 0.304 150 A C -0.558 177.093 177.584 0.111 0.000 1.064 150 A CA -0.757 51.380 52.037 0.167 0.000 0.727 150 A CB 1.317 20.371 19.000 0.089 0.000 1.284 150 A HN 0.493 nan 8.150 nan 0.000 0.415 151 L N 0.701 121.953 121.223 0.049 0.000 2.468 151 L HA 0.247 4.587 4.340 0.000 0.000 0.254 151 L C 0.750 177.611 176.870 -0.015 0.000 1.171 151 L CA -0.789 54.067 54.840 0.027 0.000 0.809 151 L CB 0.379 42.449 42.059 0.018 0.000 1.155 151 L HN 0.851 nan 8.230 nan 0.000 0.473 152 N N 0.954 119.654 118.700 0.001 0.000 2.411 152 N HA -0.034 4.706 4.740 0.000 0.000 0.261 152 N C -0.798 174.687 175.510 -0.041 0.000 1.248 152 N CA 0.368 53.419 53.050 0.003 0.000 0.885 152 N CB 0.397 38.917 38.487 0.056 0.000 1.062 152 N HN 0.401 nan 8.380 nan 0.000 0.471 153 Q N 1.090 120.835 119.800 -0.092 0.000 2.293 153 Q HA 0.391 4.731 4.340 0.000 0.000 0.251 153 Q C -0.726 175.189 176.000 -0.142 0.000 0.930 153 Q CA -0.601 55.077 55.803 -0.208 0.000 0.893 153 Q CB 1.408 29.878 28.738 -0.447 0.000 1.215 153 Q HN 0.311 nan 8.270 nan 0.000 0.425 154 V N 3.074 122.868 119.914 -0.200 0.000 2.459 154 V HA 0.333 4.453 4.120 0.000 0.000 0.295 154 V C -1.071 174.920 176.094 -0.171 0.000 1.029 154 V CA -0.718 61.556 62.300 -0.043 0.000 0.874 154 V CB 0.693 32.548 31.823 0.053 0.000 0.985 154 V HN 0.602 nan 8.190 nan 0.000 0.438 155 Y N 2.489 122.885 120.300 0.159 0.000 2.387 155 Y HA 0.550 5.100 4.550 0.000 0.000 0.336 155 Y C 0.282 176.184 175.900 0.003 0.000 1.067 155 Y CA -0.536 57.628 58.100 0.108 0.000 1.114 155 Y CB 1.497 40.063 38.460 0.178 0.000 1.208 155 Y HN 0.552 nan 8.280 nan 0.000 0.458 156 Q N 3.642 123.441 119.800 -0.002 0.000 2.348 156 Q HA 0.541 4.881 4.340 0.000 0.000 0.265 156 Q C -1.525 174.423 176.000 -0.087 0.000 0.998 156 Q CA -0.452 55.172 55.803 -0.297 0.000 0.831 156 Q CB 0.803 29.298 28.738 -0.406 0.000 1.251 156 Q HN 0.744 nan 8.270 nan 0.000 0.456 157 I N 5.112 125.585 120.570 -0.160 0.000 2.306 157 I HA 0.289 4.459 4.170 0.000 0.000 0.288 157 I C -0.251 175.841 176.117 -0.041 0.000 1.036 157 I CA -0.319 60.928 61.300 -0.088 0.000 1.221 157 I CB 1.110 38.910 38.000 -0.332 0.000 1.385 157 I HN 0.579 nan 8.210 nan 0.000 0.472 158 M N 7.170 126.828 119.600 0.096 0.000 2.205 158 M HA 0.341 4.821 4.480 0.000 0.000 0.344 158 M C -1.255 175.108 176.300 0.106 0.000 1.085 158 M CA -0.713 54.625 55.300 0.063 0.000 1.001 158 M CB 1.326 33.926 32.600 -0.000 0.000 1.626 158 M HN 0.481 nan 8.290 nan 0.000 0.442 159 Y N 5.573 125.869 120.300 -0.007 0.000 2.393 159 Y HA 0.460 5.010 4.550 0.000 0.000 0.338 159 Y C -1.358 174.522 175.900 -0.034 0.000 1.029 159 Y CA -0.577 57.528 58.100 0.010 0.000 1.239 159 Y CB 0.675 39.157 38.460 0.036 0.000 1.170 159 Y HN 0.433 nan 8.280 nan 0.000 0.515 160 V N 10.189 129.811 119.914 -0.486 0.000 2.275 160 V HA 0.315 4.436 4.120 0.000 0.000 0.272 160 V C -2.185 173.488 176.094 -0.703 0.000 1.028 160 V CA -1.945 60.038 62.300 -0.527 0.000 0.810 160 V CB 0.671 32.310 31.823 -0.306 0.000 1.043 160 V HN 0.694 nan 8.190 nan 0.000 0.453 161 P HA 0.246 nan 4.420 nan 0.000 0.272 161 P C -2.664 174.485 177.300 -0.252 0.000 1.223 161 P CA -1.990 60.785 63.100 -0.541 0.000 0.784 161 P CB -0.175 31.308 31.700 -0.361 0.000 0.923 162 P HA 0.053 nan 4.420 nan 0.000 0.257 162 P C 0.939 178.176 177.300 -0.105 0.000 1.189 162 P CA 1.138 64.166 63.100 -0.120 0.000 0.780 162 P CB -0.422 31.213 31.700 -0.107 0.000 0.772 163 G N 2.356 111.093 108.800 -0.105 0.000 2.905 163 G HA2 -0.035 3.925 3.960 0.000 0.000 0.196 163 G HA3 -0.035 3.925 3.960 0.000 0.000 0.196 163 G C 0.302 175.150 174.900 -0.087 0.000 1.044 163 G CA 0.006 45.055 45.100 -0.084 0.000 0.778 163 G HN 0.774 nan 8.290 nan 0.000 0.474 164 A N 1.893 124.642 122.820 -0.118 0.000 2.425 164 A HA 0.604 4.924 4.320 0.000 0.000 0.242 164 A C -1.719 175.787 177.584 -0.130 0.000 1.077 164 A CA -0.226 51.735 52.037 -0.127 0.000 0.781 164 A CB -0.364 18.529 19.000 -0.178 0.000 1.020 164 A HN 0.262 nan 8.150 nan 0.000 0.494 165 P HA 0.194 nan 4.420 nan 0.000 0.265 165 P C -0.524 176.642 177.300 -0.223 0.000 1.222 165 P CA 0.026 63.049 63.100 -0.128 0.000 0.767 165 P CB 0.158 31.809 31.700 -0.082 0.000 0.801 166 V N 7.218 127.028 119.914 -0.172 0.000 2.572 166 V HA 0.123 4.243 4.120 0.000 0.000 0.291 166 V C -1.680 174.277 176.094 -0.229 0.000 1.039 166 V CA -1.333 60.855 62.300 -0.187 0.000 1.055 166 V CB 0.177 31.950 31.823 -0.084 0.000 0.969 166 V HN 0.530 nan 8.190 nan 0.000 0.482 167 P HA 0.153 nan 4.420 nan 0.000 0.267 167 P C 0.195 177.466 177.300 -0.048 0.000 1.205 167 P CA 0.116 62.942 63.100 -0.457 0.000 0.765 167 P CB 0.757 31.877 31.700 -0.967 0.000 0.828 168 E N 1.120 121.316 120.200 -0.007 0.000 2.364 168 E HA 0.049 4.399 4.350 0.000 0.000 0.196 168 E C 0.158 176.966 176.600 0.347 0.000 0.990 168 E CA 0.527 57.065 56.400 0.230 0.000 0.886 168 E CB 0.306 30.088 29.700 0.138 0.000 0.866 168 E HN 0.326 nan 8.360 nan 0.000 0.493 169 K N 0.279 120.745 120.400 0.110 0.000 2.422 169 K HA 0.078 4.398 4.320 0.000 0.000 0.251 169 K C 0.319 176.897 176.600 -0.037 0.000 0.933 169 K CA -0.669 55.726 56.287 0.181 0.000 0.798 169 K CB 1.042 33.613 32.500 0.118 0.000 1.238 169 K HN 0.090 nan 8.250 nan 0.000 0.428 170 W N 3.344 124.635 121.300 -0.015 0.000 2.341 170 W HA -0.179 4.481 4.660 0.000 0.000 0.283 170 W C -0.009 176.261 176.519 -0.416 0.000 1.215 170 W CA 1.888 59.089 57.345 -0.240 0.000 1.211 170 W CB -0.211 29.199 29.460 -0.082 0.000 1.131 170 W HN 0.576 nan 8.180 nan 0.000 0.552 171 D N 0.579 120.279 120.400 -1.168 0.000 2.593 171 D HA 0.022 4.662 4.640 0.000 0.000 0.241 171 D C -0.148 175.941 176.300 -0.351 0.000 1.257 171 D CA -0.321 53.009 54.000 -1.117 0.000 0.828 171 D CB -0.790 39.036 40.800 -1.624 0.000 1.049 171 D HN 0.078 nan 8.370 nan 0.000 0.490 172 D N -0.309 120.064 120.400 -0.045 0.000 2.411 172 D HA -0.011 4.629 4.640 0.000 0.000 0.251 172 D C 1.633 177.935 176.300 0.003 0.000 1.201 172 D CA -0.769 53.230 54.000 -0.002 0.000 0.996 172 D CB 0.093 40.878 40.800 -0.026 0.000 1.101 172 D HN 0.109 nan 8.370 nan 0.000 0.504 173 Y N -1.634 118.650 120.300 -0.027 0.000 2.365 173 Y HA -0.183 4.367 4.550 0.000 0.000 0.287 173 Y C 2.103 177.971 175.900 -0.054 0.000 1.162 173 Y CA 1.734 59.817 58.100 -0.029 0.000 1.260 173 Y CB -1.754 36.682 38.460 -0.040 0.000 0.976 173 Y HN 0.406 nan 8.280 nan 0.000 0.548 174 T N -3.495 110.425 114.554 -1.057 0.000 2.833 174 T HA -0.269 4.081 4.350 0.000 0.000 0.269 174 T C 1.259 175.655 174.700 -0.507 0.000 1.054 174 T CA 1.279 62.843 62.100 -0.894 0.000 1.135 174 T CB -1.148 67.120 68.868 -1.000 0.000 0.869 174 T HN 0.622 nan 8.240 nan 0.000 0.466 175 W N 2.209 123.337 121.300 -0.285 0.000 2.721 175 W HA 0.161 4.821 4.660 0.000 0.000 0.245 175 W C 2.496 178.979 176.519 -0.060 0.000 1.276 175 W CA -0.113 57.132 57.345 -0.167 0.000 1.342 175 W CB -0.447 28.902 29.460 -0.184 0.000 1.135 175 W HN 0.370 nan 8.180 nan 0.000 0.654 176 Q N -0.076 119.789 119.800 0.108 0.000 2.291 176 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 176 Q C 1.343 177.407 176.000 0.106 0.000 0.976 176 Q CA 1.759 57.629 55.803 0.110 0.000 0.875 176 Q CB -0.697 28.093 28.738 0.085 0.000 0.927 176 Q HN 0.316 nan 8.270 nan 0.000 0.450 177 T N -1.728 112.860 114.554 0.057 0.000 3.760 177 T HA -0.240 4.110 4.350 0.000 0.000 0.366 177 T C 1.020 175.755 174.700 0.058 0.000 0.761 177 T CA 0.518 62.647 62.100 0.048 0.000 1.887 177 T CB -2.399 66.529 68.868 0.100 0.000 1.811 177 T HN 0.525 nan 8.240 nan 0.000 0.749 178 S N -0.271 115.456 115.700 0.045 0.000 2.419 178 S HA -0.102 4.368 4.470 0.000 0.000 0.235 178 S C 1.823 176.446 174.600 0.038 0.000 1.019 178 S CA 1.062 59.289 58.200 0.045 0.000 0.982 178 S CB -0.168 63.055 63.200 0.038 0.000 0.789 178 S HN 0.781 nan 8.310 nan 0.000 0.490 179 S N 0.761 116.476 115.700 0.025 0.000 2.619 179 S HA 0.295 4.765 4.470 0.000 0.000 0.238 179 S C 0.025 174.639 174.600 0.023 0.000 1.068 179 S CA -0.613 57.600 58.200 0.022 0.000 0.926 179 S CB -0.102 63.103 63.200 0.008 0.000 0.864 179 S HN 0.399 nan 8.310 nan 0.000 0.493 180 N N 3.440 122.141 118.700 0.002 0.000 2.518 180 N HA 0.302 5.042 4.740 0.000 0.000 0.266 180 N C -2.913 172.639 175.510 0.069 0.000 1.196 180 N CA -1.280 51.772 53.050 0.002 0.000 0.947 180 N CB -0.038 38.406 38.487 -0.073 0.000 1.098 180 N HN 0.133 nan 8.380 nan 0.000 0.450 181 P HA 0.192 nan 4.420 nan 0.000 0.276 181 P C -0.748 176.625 177.300 0.121 0.000 1.235 181 P CA -0.052 63.135 63.100 0.145 0.000 0.772 181 P CB 0.738 32.546 31.700 0.180 0.000 0.871 182 S N 2.453 118.209 115.700 0.093 0.000 2.536 182 S HA 0.577 5.047 4.470 0.000 0.000 0.287 182 S C -0.199 174.392 174.600 -0.014 0.000 1.101 182 S CA -0.590 57.615 58.200 0.009 0.000 0.950 182 S CB 0.790 63.967 63.200 -0.039 0.000 1.056 182 S HN 0.260 nan 8.310 nan 0.000 0.481 183 I N 2.816 123.311 120.570 -0.124 0.000 2.354 183 I HA 0.379 4.549 4.170 0.000 0.000 0.292 183 I C -1.179 174.821 176.117 -0.194 0.000 0.989 183 I CA -0.426 60.833 61.300 -0.069 0.000 1.188 183 I CB 0.931 38.865 38.000 -0.110 0.000 1.342 183 I HN 0.495 nan 8.210 nan 0.000 0.457 184 F N 6.393 126.400 119.950 0.095 0.000 2.350 184 F HA 0.256 4.784 4.527 0.000 0.000 0.365 184 F C -0.161 175.726 175.800 0.146 0.000 1.122 184 F CA -0.480 57.588 58.000 0.113 0.000 1.139 184 F CB 0.526 39.568 39.000 0.071 0.000 1.220 184 F HN 0.337 nan 8.300 nan 0.000 0.499 185 Y N 3.035 123.449 120.300 0.190 0.000 2.341 185 Y HA 0.370 4.920 4.550 0.000 0.000 0.340 185 Y C 0.100 176.164 175.900 0.273 0.000 0.997 185 Y CA -0.737 57.472 58.100 0.182 0.000 1.149 185 Y CB 0.852 39.371 38.460 0.098 0.000 1.171 185 Y HN 0.441 nan 8.280 nan 0.000 0.494 186 T N 7.472 121.686 114.554 -0.567 0.000 2.749 186 T HA 0.068 4.418 4.350 0.000 0.000 0.295 186 T C -0.853 173.496 174.700 -0.586 0.000 0.936 186 T CA -0.089 61.788 62.100 -0.370 0.000 1.060 186 T CB -0.286 68.460 68.868 -0.204 0.000 0.904 186 T HN 0.561 nan 8.240 nan 0.000 0.500 187 Y N 2.478 122.679 120.300 -0.165 0.000 2.712 187 Y HA 0.282 4.833 4.550 0.000 0.000 0.333 187 Y C 1.444 177.339 175.900 -0.007 0.000 1.225 187 Y CA 1.677 59.819 58.100 0.070 0.000 1.499 187 Y CB 0.062 38.680 38.460 0.263 0.000 1.288 187 Y HN 0.935 nan 8.280 nan 0.000 0.575 188 G N 2.566 111.109 108.800 -0.428 0.000 2.234 188 G HA2 -0.297 3.663 3.960 0.000 0.000 0.235 188 G HA3 -0.297 3.663 3.960 0.000 0.000 0.235 188 G C 0.332 175.158 174.900 -0.123 0.000 0.997 188 G CA 0.287 45.236 45.100 -0.252 0.000 0.623 188 G HN 1.056 nan 8.290 nan 0.000 0.514 189 T N -0.691 113.785 114.554 -0.129 0.000 2.770 189 T HA 0.748 5.098 4.350 0.000 0.000 0.281 189 T C 0.996 175.733 174.700 0.062 0.000 0.981 189 T CA 0.599 62.666 62.100 -0.055 0.000 0.955 189 T CB 1.438 70.237 68.868 -0.114 0.000 1.060 189 T HN 1.822 nan 8.240 nan 0.000 0.531 190 A N 1.953 124.815 122.820 0.070 0.000 2.520 190 A HA 0.450 4.770 4.320 0.000 0.000 0.235 190 A C -1.952 175.743 177.584 0.185 0.000 1.065 190 A CA -1.095 50.994 52.037 0.087 0.000 0.764 190 A CB -1.186 17.849 19.000 0.058 0.000 1.002 190 A HN 0.773 nan 8.150 nan 0.000 0.502 191 P HA 0.237 nan 4.420 nan 0.000 0.264 191 P C -0.007 177.366 177.300 0.121 0.000 1.183 191 P CA 0.443 63.576 63.100 0.054 0.000 0.763 191 P CB 0.333 32.005 31.700 -0.046 0.000 0.807 192 A N 3.865 126.756 122.820 0.118 0.000 2.483 192 A HA 0.353 4.673 4.320 0.000 0.000 0.238 192 A C 0.456 178.216 177.584 0.293 0.000 1.070 192 A CA 0.151 52.332 52.037 0.240 0.000 0.770 192 A CB -0.143 18.977 19.000 0.200 0.000 1.008 192 A HN 0.660 nan 8.150 nan 0.000 0.497 193 R N 0.916 121.565 120.500 0.248 0.000 2.548 193 R HA 0.596 4.936 4.340 0.000 0.000 0.280 193 R C -1.569 174.844 176.300 0.190 0.000 1.061 193 R CA -0.515 55.706 56.100 0.202 0.000 0.915 193 R CB 1.135 31.495 30.300 0.099 0.000 1.210 193 R HN 0.916 nan 8.270 nan 0.000 0.442 194 I N -0.741 119.947 120.570 0.197 0.000 3.074 194 I HA 0.619 4.789 4.170 0.000 0.000 0.310 194 I C -0.824 175.354 176.117 0.101 0.000 1.153 194 I CA -0.723 60.667 61.300 0.151 0.000 0.993 194 I CB 2.638 40.743 38.000 0.174 0.000 1.237 194 I HN 0.325 nan 8.210 nan 0.000 0.443 195 S N 1.740 117.492 115.700 0.086 0.000 2.537 195 S HA 0.822 5.292 4.470 0.000 0.000 0.301 195 S C -0.628 174.011 174.600 0.065 0.000 1.092 195 S CA -0.648 57.598 58.200 0.076 0.000 1.048 195 S CB 2.029 65.281 63.200 0.088 0.000 1.053 195 S HN 0.477 nan 8.310 nan 0.000 0.501 196 V N 4.126 124.077 119.914 0.061 0.000 2.604 196 V HA 0.487 4.607 4.120 0.000 0.000 0.305 196 V C -2.166 173.972 176.094 0.072 0.000 1.043 196 V CA -1.957 60.363 62.300 0.033 0.000 0.888 196 V CB 1.770 33.579 31.823 -0.022 0.000 0.995 196 V HN 0.649 nan 8.190 nan 0.000 0.429 197 P HA 0.108 nan 4.420 nan 0.000 0.286 197 P C -0.943 176.406 177.300 0.083 0.000 1.293 197 P CA -0.384 62.770 63.100 0.090 0.000 0.770 197 P CB 0.379 32.118 31.700 0.065 0.000 1.206 198 Y N 1.053 121.346 120.300 -0.012 0.000 2.637 198 Y HA 0.201 4.751 4.550 0.000 0.000 0.350 198 Y C 0.907 176.760 175.900 -0.078 0.000 1.069 198 Y CA -0.195 57.837 58.100 -0.113 0.000 1.397 198 Y CB -0.338 38.001 38.460 -0.201 0.000 1.163 198 Y HN 0.063 nan 8.280 nan 0.000 0.527 199 V N 3.537 123.122 119.914 -0.549 0.000 3.542 199 V HA 0.447 4.567 4.120 0.000 0.000 0.296 199 V C 1.028 176.898 176.094 -0.373 0.000 1.364 199 V CA 0.155 62.247 62.300 -0.347 0.000 1.118 199 V CB -0.802 30.959 31.823 -0.104 0.000 0.972 199 V HN 0.876 nan 8.190 nan 0.000 0.430 200 G N 1.335 109.594 108.800 -0.901 0.000 2.491 200 G HA2 0.374 4.334 3.960 0.000 0.000 0.242 200 G HA3 0.374 4.334 3.960 0.000 0.000 0.242 200 G C 0.661 175.455 174.900 -0.176 0.000 1.266 200 G CA -0.014 44.847 45.100 -0.397 0.000 0.844 200 G HN 0.760 nan 8.290 nan 0.000 0.571 201 I N -0.725 119.827 120.570 -0.029 0.000 3.680 201 I HA 0.259 4.429 4.170 0.000 0.000 0.306 201 I C 0.500 176.614 176.117 -0.005 0.000 1.260 201 I CA -0.146 61.141 61.300 -0.021 0.000 1.201 201 I CB -0.191 37.789 38.000 -0.033 0.000 1.009 201 I HN 0.100 nan 8.210 nan 0.000 0.467 202 S N 0.731 116.448 115.700 0.028 0.000 2.715 202 S HA 0.354 4.824 4.470 0.000 0.000 0.307 202 S C 0.433 175.058 174.600 0.041 0.000 1.119 202 S CA -0.623 57.587 58.200 0.016 0.000 0.937 202 S CB 1.790 65.000 63.200 0.017 0.000 1.150 202 S HN 0.275 nan 8.310 nan 0.000 0.521 203 N N 0.727 119.378 118.700 -0.082 0.000 2.494 203 N HA 0.332 5.072 4.740 0.000 0.000 0.182 203 N C -0.111 175.189 175.510 -0.349 0.000 1.076 203 N CA 0.440 53.384 53.050 -0.177 0.000 0.908 203 N CB 0.204 38.543 38.487 -0.246 0.000 0.967 203 N HN 0.576 nan 8.380 nan 0.000 0.449 204 A N -0.581 122.089 122.820 -0.250 0.000 2.594 204 A HA 0.469 4.789 4.320 0.000 0.000 0.295 204 A C -1.668 175.952 177.584 0.060 0.000 1.071 204 A CA -0.736 51.141 52.037 -0.266 0.000 0.685 204 A CB 0.525 19.297 19.000 -0.380 0.000 1.285 204 A HN 0.045 nan 8.150 nan 0.000 0.405 205 Y N 1.294 121.750 120.300 0.259 0.000 2.569 205 Y HA 0.265 4.815 4.550 0.000 0.000 0.332 205 Y C 1.068 177.136 175.900 0.279 0.000 1.120 205 Y CA 0.181 58.449 58.100 0.280 0.000 1.416 205 Y CB 0.640 39.270 38.460 0.283 0.000 1.210 205 Y HN 0.472 nan 8.280 nan 0.000 0.528 206 S N 3.831 119.808 115.700 0.461 0.000 2.422 206 S HA 0.073 4.543 4.470 0.000 0.000 0.283 206 S C 0.750 175.563 174.600 0.354 0.000 1.163 206 S CA -0.550 57.910 58.200 0.434 0.000 1.054 206 S CB -0.208 63.232 63.200 0.399 0.000 0.967 206 S HN 0.743 nan 8.310 nan 0.000 0.499 207 H N 1.777 120.988 119.070 0.236 0.000 2.495 207 H HA 0.109 4.665 4.556 0.000 0.000 0.287 207 H C -0.520 174.474 175.328 -0.557 0.000 1.033 207 H CA 0.522 56.551 56.048 -0.032 0.000 1.307 207 H CB 0.211 29.968 29.762 -0.008 0.000 1.401 207 H HN 0.429 nan 8.280 nan 0.000 0.555 208 F N -0.305 119.778 119.950 0.222 0.000 2.569 208 F HA 0.206 4.733 4.527 0.000 0.000 0.312 208 F C -0.966 174.927 175.800 0.155 0.000 1.109 208 F CA -1.215 56.863 58.000 0.130 0.000 0.919 208 F CB 1.636 40.669 39.000 0.055 0.000 1.211 208 F HN -0.102 nan 8.300 nan 0.000 0.446 209 Y N 2.843 123.190 120.300 0.079 0.000 2.594 209 Y HA 0.326 4.876 4.550 0.000 0.000 0.338 209 Y C -0.351 175.471 175.900 -0.131 0.000 1.019 209 Y CA -1.568 56.533 58.100 0.001 0.000 1.306 209 Y CB 0.509 38.940 38.460 -0.048 0.000 1.094 209 Y HN 0.571 nan 8.280 nan 0.000 0.534 210 D N 3.571 123.763 120.400 -0.347 0.000 2.597 210 D HA 0.422 5.062 4.640 0.000 0.000 0.228 210 D C 0.232 176.187 176.300 -0.574 0.000 1.120 210 D CA 1.164 54.930 54.000 -0.390 0.000 1.083 210 D CB -0.396 40.345 40.800 -0.099 0.000 1.116 210 D HN 0.827 nan 8.370 nan 0.000 0.487 211 G N 0.310 108.509 108.800 -1.000 0.000 2.489 211 G HA2 0.467 4.428 3.960 0.000 0.000 0.305 211 G HA3 0.467 4.428 3.960 0.000 0.000 0.305 211 G C -1.491 172.978 174.900 -0.719 0.000 1.311 211 G CA -0.833 43.803 45.100 -0.773 0.000 0.813 211 G HN 0.135 nan 8.290 nan 0.000 0.480 212 F N -0.267 119.682 119.950 -0.002 0.000 2.598 212 F HA 0.541 5.068 4.527 0.000 0.000 0.327 212 F C 1.440 177.388 175.800 0.248 0.000 1.057 212 F CA -0.118 57.979 58.000 0.161 0.000 0.957 212 F CB 2.593 41.662 39.000 0.116 0.000 1.278 212 F HN 0.459 nan 8.300 nan 0.000 0.484 213 S N -0.799 115.119 115.700 0.364 0.000 2.575 213 S HA 0.301 4.771 4.470 0.000 0.000 0.215 213 S C 0.042 174.736 174.600 0.157 0.000 0.966 213 S CA -0.042 58.281 58.200 0.205 0.000 0.911 213 S CB -0.346 62.912 63.200 0.097 0.000 0.780 213 S HN 0.549 nan 8.310 nan 0.000 0.514 214 K N 0.843 121.352 120.400 0.182 0.000 2.464 214 K HA 0.580 4.900 4.320 0.000 0.000 0.253 214 K C -1.642 174.990 176.600 0.054 0.000 0.933 214 K CA -0.777 55.566 56.287 0.094 0.000 0.801 214 K CB 2.687 35.222 32.500 0.059 0.000 1.271 214 K HN -0.048 nan 8.250 nan 0.000 0.430 215 V N 3.584 123.512 119.914 0.023 0.000 2.406 215 V HA 0.230 4.350 4.120 0.000 0.000 0.272 215 V C -2.173 173.897 176.094 -0.040 0.000 1.043 215 V CA -1.886 60.405 62.300 -0.014 0.000 0.915 215 V CB 0.746 32.570 31.823 0.002 0.000 0.988 215 V HN 0.633 nan 8.190 nan 0.000 0.466 216 P HA 0.263 nan 4.420 nan 0.000 0.270 216 P C -0.675 176.596 177.300 -0.049 0.000 1.242 216 P CA 0.042 63.100 63.100 -0.071 0.000 0.768 216 P CB 0.408 32.045 31.700 -0.106 0.000 0.820 217 L N 3.816 125.020 121.223 -0.032 0.000 2.289 217 L HA 0.266 4.606 4.340 0.000 0.000 0.285 217 L C 1.924 178.781 176.870 -0.023 0.000 1.049 217 L CA -0.678 54.148 54.840 -0.024 0.000 0.804 217 L CB 1.067 43.117 42.059 -0.015 0.000 1.195 217 L HN 0.357 nan 8.230 nan 0.000 0.428 218 K N 1.145 121.532 120.400 -0.021 0.000 2.071 218 K HA -0.282 4.038 4.320 0.000 0.000 0.217 218 K C 1.402 177.993 176.600 -0.015 0.000 1.054 218 K CA 2.231 58.507 56.287 -0.019 0.000 0.937 218 K CB -0.025 32.466 32.500 -0.015 0.000 0.719 218 K HN 0.720 nan 8.250 nan 0.000 0.454 219 D N 0.649 121.041 120.400 -0.012 0.000 2.263 219 D HA -0.140 4.500 4.640 0.000 0.000 0.208 219 D C 0.774 177.068 176.300 -0.010 0.000 0.971 219 D CA 0.736 54.730 54.000 -0.010 0.000 0.867 219 D CB 0.220 41.015 40.800 -0.008 0.000 0.929 219 D HN 0.270 nan 8.370 nan 0.000 0.492 220 Q N 0.462 120.255 119.800 -0.012 0.000 2.205 220 Q HA 0.156 4.496 4.340 0.000 0.000 0.249 220 Q C -0.552 175.441 176.000 -0.013 0.000 0.948 220 Q CA -0.432 55.364 55.803 -0.011 0.000 0.895 220 Q CB 1.566 30.297 28.738 -0.011 0.000 1.249 220 Q HN -0.035 nan 8.270 nan 0.000 0.458 221 S N 1.474 117.168 115.700 -0.011 0.000 2.563 221 S HA 0.061 4.531 4.470 0.000 0.000 0.294 221 S C 1.244 175.835 174.600 -0.014 0.000 1.279 221 S CA 0.500 58.694 58.200 -0.011 0.000 1.069 221 S CB 0.383 63.579 63.200 -0.008 0.000 0.828 221 S HN 0.711 nan 8.310 nan 0.000 0.497 222 A N 5.666 128.477 122.820 -0.015 0.000 1.915 222 A HA -0.132 4.188 4.320 0.000 0.000 0.220 222 A C 2.477 180.051 177.584 -0.016 0.000 1.198 222 A CA 2.462 54.487 52.037 -0.019 0.000 0.647 222 A CB -1.641 17.349 19.000 -0.016 0.000 0.825 222 A HN 1.458 nan 8.150 nan 0.000 0.456 223 A N -0.846 121.969 122.820 -0.009 0.000 1.972 223 A HA 0.008 4.328 4.320 0.000 0.000 0.219 223 A C 2.167 179.749 177.584 -0.004 0.000 1.169 223 A CA 1.461 53.496 52.037 -0.004 0.000 0.635 223 A CB -0.475 18.524 19.000 -0.002 0.000 0.810 223 A HN 0.504 nan 8.150 nan 0.000 0.446 224 L N -1.104 120.115 121.223 -0.006 0.000 2.072 224 L HA -0.065 4.275 4.340 0.000 0.000 0.205 224 L C 2.512 179.379 176.870 -0.006 0.000 1.079 224 L CA 1.118 55.955 54.840 -0.005 0.000 0.752 224 L CB -0.600 41.455 42.059 -0.006 0.000 0.906 224 L HN 0.507 nan 8.230 nan 0.000 0.436 225 G N -1.285 107.506 108.800 -0.015 0.000 3.026 225 G HA2 -0.112 3.848 3.960 0.000 0.000 0.208 225 G HA3 -0.112 3.848 3.960 0.000 0.000 0.208 225 G C 0.032 174.917 174.900 -0.026 0.000 1.169 225 G CA -0.171 44.915 45.100 -0.022 0.000 0.788 225 G HN 0.156 nan 8.290 nan 0.000 0.533 226 D N 0.800 121.194 120.400 -0.010 0.000 2.256 226 D HA 0.513 5.153 4.640 0.000 0.000 0.250 226 D C 0.207 176.539 176.300 0.053 0.000 1.093 226 D CA -0.037 53.965 54.000 0.005 0.000 0.882 226 D CB 1.408 42.213 40.800 0.009 0.000 1.185 226 D HN 0.197 nan 8.370 nan 0.000 0.437 227 S N 1.969 117.738 115.700 0.116 0.000 2.625 227 S HA 0.525 4.995 4.470 0.000 0.000 0.271 227 S C -0.639 174.140 174.600 0.298 0.000 1.161 227 S CA -1.043 57.268 58.200 0.186 0.000 0.820 227 S CB 0.527 63.855 63.200 0.215 0.000 1.137 227 S HN 0.355 nan 8.310 nan 0.000 0.470 228 L N 2.084 123.434 121.223 0.212 0.000 2.380 228 L HA 0.319 4.659 4.340 0.000 0.000 0.273 228 L C -0.231 176.722 176.870 0.139 0.000 1.138 228 L CA -0.720 54.232 54.840 0.186 0.000 0.832 228 L CB 0.217 42.320 42.059 0.074 0.000 1.124 228 L HN 0.796 nan 8.230 nan 0.000 0.454 229 Y N 2.304 122.567 120.300 -0.061 0.000 2.544 229 Y HA 0.302 4.852 4.550 0.000 0.000 0.330 229 Y C 1.121 176.836 175.900 -0.307 0.000 1.136 229 Y CA 0.654 58.461 58.100 -0.489 0.000 1.417 229 Y CB 0.640 38.918 38.460 -0.303 0.000 1.229 229 Y HN 0.784 nan 8.280 nan 0.000 0.532 230 G N 3.335 111.516 108.800 -1.033 0.000 2.199 230 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 230 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 230 G C 0.028 174.860 174.900 -0.114 0.000 0.982 230 G CA 0.017 44.736 45.100 -0.635 0.000 0.632 230 G HN 1.339 nan 8.290 nan 0.000 0.529 231 A N 0.051 122.823 122.820 -0.079 0.000 2.260 231 A HA 0.952 5.272 4.320 0.000 0.000 0.308 231 A C 0.951 178.520 177.584 -0.025 0.000 1.254 231 A CA 0.814 52.828 52.037 -0.040 0.000 0.874 231 A CB 1.014 19.982 19.000 -0.053 0.000 1.153 231 A HN 1.680 nan 8.150 nan 0.000 0.527 232 A N 2.175 124.878 122.820 -0.196 0.000 3.129 232 A HA 0.479 4.799 4.320 0.000 0.000 0.200 232 A C 1.065 178.517 177.584 -0.220 0.000 1.924 232 A CA 0.515 52.349 52.037 -0.339 0.000 0.781 232 A CB -0.730 17.902 19.000 -0.614 0.000 1.283 232 A HN 0.741 nan 8.150 nan 0.000 0.467 233 S N 0.653 116.201 115.700 -0.253 0.000 2.481 233 S HA 0.204 4.674 4.470 0.000 0.000 0.276 233 S C 1.027 175.510 174.600 -0.196 0.000 1.247 233 S CA -0.391 57.683 58.200 -0.210 0.000 1.053 233 S CB 0.996 64.049 63.200 -0.245 0.000 0.925 233 S HN 0.496 nan 8.310 nan 0.000 0.491 234 L N 3.481 124.622 121.223 -0.137 0.000 2.211 234 L HA -0.091 4.249 4.340 0.000 0.000 0.216 234 L C 0.635 177.419 176.870 -0.144 0.000 1.092 234 L CA 1.764 56.534 54.840 -0.117 0.000 0.767 234 L CB -0.451 41.562 42.059 -0.078 0.000 0.894 234 L HN 0.607 nan 8.230 nan 0.000 0.437 235 N N -0.728 117.870 118.700 -0.171 0.000 2.617 235 N HA 0.107 4.847 4.740 0.000 0.000 0.263 235 N C 0.187 175.526 175.510 -0.286 0.000 1.074 235 N CA -0.323 52.608 53.050 -0.198 0.000 0.841 235 N CB 0.647 39.045 38.487 -0.148 0.000 1.221 235 N HN 0.009 nan 8.380 nan 0.000 0.529 236 D N 1.532 121.663 120.400 -0.448 0.000 2.077 236 D HA -0.066 4.574 4.640 0.000 0.000 0.196 236 D C 0.537 176.357 176.300 -0.800 0.000 0.986 236 D CA 1.666 55.176 54.000 -0.817 0.000 0.829 236 D CB 0.116 40.006 40.800 -1.517 0.000 0.983 236 D HN 0.537 nan 8.370 nan 0.000 0.453 237 F N -0.446 119.447 119.950 -0.094 0.000 2.706 237 F HA 0.418 4.945 4.527 0.000 0.000 0.313 237 F C 1.450 177.275 175.800 0.042 0.000 1.096 237 F CA 0.058 58.040 58.000 -0.031 0.000 1.219 237 F CB 0.520 39.474 39.000 -0.076 0.000 1.051 237 F HN 0.031 nan 8.300 nan 0.000 0.568 238 G N 1.821 110.651 108.800 0.050 0.000 2.642 238 G HA2 -0.180 3.780 3.960 0.000 0.000 0.231 238 G HA3 -0.180 3.780 3.960 0.000 0.000 0.231 238 G C -0.716 174.180 174.900 -0.006 0.000 1.338 238 G CA -0.381 44.713 45.100 -0.011 0.000 0.883 238 G HN 0.492 nan 8.290 nan 0.000 0.570 239 I N -2.912 117.646 120.570 -0.019 0.000 2.934 239 I HA 0.825 4.995 4.170 0.000 0.000 0.306 239 I C -0.120 176.085 176.117 0.146 0.000 1.110 239 I CA -1.450 59.851 61.300 0.001 0.000 1.019 239 I CB 2.067 40.053 38.000 -0.024 0.000 1.227 239 I HN 0.626 nan 8.210 nan 0.000 0.434 240 L N 3.835 125.200 121.223 0.238 0.000 2.275 240 L HA 0.778 5.118 4.340 0.000 0.000 0.288 240 L C 0.069 177.106 176.870 0.278 0.000 1.046 240 L CA -0.713 54.321 54.840 0.323 0.000 0.805 240 L CB 1.580 43.922 42.059 0.472 0.000 1.193 240 L HN 0.889 nan 8.230 nan 0.000 0.426 241 A N 4.464 127.416 122.820 0.219 0.000 2.287 241 A HA 0.728 5.048 4.320 0.000 0.000 0.317 241 A C -0.647 177.210 177.584 0.455 0.000 1.220 241 A CA -0.446 51.773 52.037 0.303 0.000 0.835 241 A CB 1.207 20.234 19.000 0.046 0.000 1.180 241 A HN 0.422 nan 8.150 nan 0.000 0.500 242 V N 3.573 123.785 119.914 0.497 0.000 2.555 242 V HA 0.773 4.893 4.120 0.000 0.000 0.302 242 V C 0.091 176.398 176.094 0.354 0.000 1.038 242 V CA -0.608 61.917 62.300 0.375 0.000 0.887 242 V CB 1.652 33.616 31.823 0.236 0.000 0.991 242 V HN 1.140 nan 8.190 nan 0.000 0.434 243 R N 2.357 122.927 120.500 0.116 0.000 2.799 243 R HA 0.839 5.179 4.340 0.000 0.000 0.270 243 R C -1.964 174.305 176.300 -0.051 0.000 1.010 243 R CA -0.885 55.197 56.100 -0.030 0.000 0.916 243 R CB 1.946 31.971 30.300 -0.458 0.000 1.228 243 R HN 0.287 nan 8.270 nan 0.000 0.469 244 V N 2.587 122.427 119.914 -0.123 0.000 2.406 244 V HA 0.085 4.205 4.120 0.000 0.000 0.272 244 V C 1.155 177.137 176.094 -0.187 0.000 1.043 244 V CA -0.430 61.694 62.300 -0.294 0.000 0.915 244 V CB 1.494 33.086 31.823 -0.386 0.000 0.988 244 V HN 0.739 nan 8.190 nan 0.000 0.466 245 V N 4.157 123.997 119.914 -0.122 0.000 2.548 245 V HA -0.098 4.022 4.120 0.000 0.000 0.249 245 V C 1.020 177.152 176.094 0.063 0.000 1.055 245 V CA 0.781 63.110 62.300 0.048 0.000 1.065 245 V CB -0.786 31.092 31.823 0.093 0.000 0.681 245 V HN 0.940 nan 8.190 nan 0.000 0.462 246 N N 1.411 120.050 118.700 -0.102 0.000 2.412 246 N HA 0.058 4.798 4.740 0.000 0.000 0.254 246 N C -0.374 175.020 175.510 -0.194 0.000 1.232 246 N CA 0.176 53.155 53.050 -0.117 0.000 0.880 246 N CB -0.016 38.368 38.487 -0.172 0.000 1.076 246 N HN 0.252 nan 8.380 nan 0.000 0.458 247 D N 0.898 121.253 120.400 -0.075 0.000 2.400 247 D HA 0.000 4.640 4.640 0.000 0.000 0.238 247 D C -0.086 176.090 176.300 -0.207 0.000 1.157 247 D CA 0.095 54.031 54.000 -0.107 0.000 0.889 247 D CB 0.138 40.989 40.800 0.085 0.000 1.199 247 D HN 0.433 nan 8.370 nan 0.000 0.436 248 H N 0.650 119.597 119.070 -0.205 0.000 3.195 248 H HA -0.041 4.515 4.556 0.000 0.000 0.302 248 H C 0.389 175.658 175.328 -0.098 0.000 0.950 248 H CA 0.547 56.491 56.048 -0.173 0.000 1.398 248 H CB -0.120 29.561 29.762 -0.135 0.000 1.377 248 H HN 0.238 nan 8.280 nan 0.000 0.572 249 N N 3.541 122.247 118.700 0.010 0.000 2.489 249 N HA 0.168 4.908 4.740 0.000 0.000 0.284 249 N C -1.510 174.008 175.510 0.013 0.000 1.158 249 N CA -1.920 51.133 53.050 0.006 0.000 0.965 249 N CB 1.155 39.634 38.487 -0.012 0.000 1.195 249 N HN 0.232 nan 8.380 nan 0.000 0.506 250 P HA -0.053 nan 4.420 nan 0.000 0.215 250 P C -0.362 176.926 177.300 -0.021 0.000 1.157 250 P CA 1.161 64.249 63.100 -0.020 0.000 0.863 250 P CB -0.131 31.546 31.700 -0.038 0.000 0.787 251 T N 2.079 116.620 114.554 -0.022 0.000 2.779 251 T HA 0.100 4.450 4.350 0.000 0.000 0.296 251 T C 0.301 175.039 174.700 0.062 0.000 0.938 251 T CA -0.270 61.835 62.100 0.008 0.000 1.119 251 T CB 0.380 69.249 68.868 0.001 0.000 0.891 251 T HN 0.007 nan 8.240 nan 0.000 0.526 252 K N 3.440 123.874 120.400 0.057 0.000 2.379 252 K HA 0.297 4.617 4.320 0.000 0.000 0.284 252 K C -0.893 175.752 176.600 0.075 0.000 1.044 252 K CA -0.336 55.979 56.287 0.045 0.000 0.974 252 K CB 0.371 32.887 32.500 0.027 0.000 0.962 252 K HN 0.318 nan 8.250 nan 0.000 0.474 253 V N 3.900 123.808 119.914 -0.011 0.000 2.495 253 V HA 0.251 4.372 4.120 0.000 0.000 0.298 253 V C -0.311 175.732 176.094 -0.085 0.000 1.031 253 V CA -0.755 61.491 62.300 -0.090 0.000 0.871 253 V CB 1.955 33.653 31.823 -0.208 0.000 0.988 253 V HN 0.863 nan 8.190 nan 0.000 0.432 254 T N 3.392 117.903 114.554 -0.072 0.000 2.824 254 T HA 0.609 4.959 4.350 0.000 0.000 0.280 254 T C -0.255 174.431 174.700 -0.024 0.000 0.995 254 T CA -0.438 61.641 62.100 -0.035 0.000 1.009 254 T CB 1.419 70.279 68.868 -0.013 0.000 0.955 254 T HN 0.689 nan 8.240 nan 0.000 0.452 255 S N 2.330 118.048 115.700 0.029 0.000 2.548 255 S HA 0.592 5.062 4.470 0.000 0.000 0.286 255 S C -0.747 173.881 174.600 0.047 0.000 1.098 255 S CA -1.097 57.147 58.200 0.073 0.000 0.930 255 S CB 1.857 65.201 63.200 0.239 0.000 1.070 255 S HN 0.511 nan 8.310 nan 0.000 0.480 256 K N 1.178 121.587 120.400 0.015 0.000 2.316 256 K HA 0.603 4.923 4.320 0.000 0.000 0.251 256 K C -1.453 175.108 176.600 -0.065 0.000 0.934 256 K CA -0.653 55.621 56.287 -0.021 0.000 0.802 256 K CB 1.509 33.995 32.500 -0.022 0.000 1.171 256 K HN 0.388 nan 8.250 nan 0.000 0.426 257 I N 2.950 123.473 120.570 -0.079 0.000 2.382 257 I HA 0.288 4.458 4.170 0.000 0.000 0.285 257 I C -0.248 175.805 176.117 -0.107 0.000 1.007 257 I CA -0.345 60.897 61.300 -0.097 0.000 1.142 257 I CB 1.347 39.306 38.000 -0.068 0.000 1.289 257 I HN 0.282 nan 8.210 nan 0.000 0.453 258 R N 4.643 125.085 120.500 -0.097 0.000 2.254 258 R HA 0.627 4.967 4.340 0.000 0.000 0.318 258 R C -0.930 175.199 176.300 -0.285 0.000 1.031 258 R CA -0.646 55.332 56.100 -0.204 0.000 0.905 258 R CB 1.430 31.681 30.300 -0.083 0.000 1.050 258 R HN 0.327 nan 8.270 nan 0.000 0.456 259 V N 5.037 124.631 119.914 -0.534 0.000 2.370 259 V HA 0.251 4.371 4.120 0.000 0.000 0.279 259 V C -0.805 174.815 176.094 -0.791 0.000 1.029 259 V CA -0.650 61.295 62.300 -0.592 0.000 0.870 259 V CB 0.761 32.259 31.823 -0.541 0.000 0.984 259 V HN 0.587 nan 8.190 nan 0.000 0.451 260 Y N 4.865 124.942 120.300 -0.373 0.000 2.331 260 Y HA 0.614 5.164 4.550 0.000 0.000 0.338 260 Y C -0.052 175.698 175.900 -0.250 0.000 0.992 260 Y CA -0.541 57.402 58.100 -0.262 0.000 1.121 260 Y CB 1.684 40.012 38.460 -0.220 0.000 1.184 260 Y HN 0.506 nan 8.280 nan 0.000 0.469 261 L N 4.837 126.009 121.223 -0.085 0.000 2.313 261 L HA 0.568 4.908 4.340 0.000 0.000 0.283 261 L C -0.881 175.943 176.870 -0.077 0.000 1.013 261 L CA -0.722 54.069 54.840 -0.082 0.000 0.816 261 L CB 1.109 43.131 42.059 -0.062 0.000 1.236 261 L HN 0.596 nan 8.230 nan 0.000 0.419 262 K N 6.790 127.135 120.400 -0.091 0.000 2.413 262 K HA 0.544 4.864 4.320 0.000 0.000 0.257 262 K C -2.636 173.855 176.600 -0.181 0.000 0.946 262 K CA -1.923 54.294 56.287 -0.117 0.000 0.823 262 K CB 1.843 34.291 32.500 -0.086 0.000 1.109 262 K HN 0.226 nan 8.250 nan 0.000 0.427 263 P HA 0.058 nan 4.420 nan 0.000 0.275 263 P C -1.466 175.682 177.300 -0.253 0.000 1.276 263 P CA -0.058 62.719 63.100 -0.538 0.000 0.782 263 P CB 0.358 31.352 31.700 -1.177 0.000 0.851 264 K N 1.868 122.183 120.400 -0.142 0.000 2.221 264 K HA 0.446 4.767 4.320 0.000 0.000 0.243 264 K C -0.454 176.024 176.600 -0.205 0.000 0.968 264 K CA -0.950 55.182 56.287 -0.259 0.000 0.846 264 K CB 0.705 32.931 32.500 -0.456 0.000 1.141 264 K HN 0.384 nan 8.250 nan 0.000 0.434 265 H N -0.674 118.430 119.070 0.057 0.000 2.791 265 H HA -0.175 4.381 4.556 0.000 0.000 0.302 265 H C -0.404 174.960 175.328 0.061 0.000 1.198 265 H CA 0.469 56.548 56.048 0.052 0.000 1.145 265 H CB -1.557 28.241 29.762 0.060 0.000 1.385 265 H HN 0.593 nan 8.280 nan 0.000 0.409 266 I N 1.090 121.720 120.570 0.100 0.000 2.474 266 I HA 0.246 4.416 4.170 0.000 0.000 0.287 266 I C 0.338 176.420 176.117 -0.059 0.000 1.048 266 I CA -0.183 61.152 61.300 0.058 0.000 1.383 266 I CB 0.350 38.312 38.000 -0.064 0.000 1.412 266 I HN 0.250 nan 8.210 nan 0.000 0.531 267 R N 6.236 126.663 120.500 -0.123 0.000 2.686 267 R HA 0.675 5.016 4.340 0.000 0.000 0.286 267 R C -1.438 174.518 176.300 -0.575 0.000 0.969 267 R CA -0.781 55.072 56.100 -0.413 0.000 0.898 267 R CB 2.325 32.317 30.300 -0.514 0.000 1.183 267 R HN 0.509 nan 8.270 nan 0.000 0.456 268 V N -1.542 117.880 119.914 -0.821 0.000 2.876 268 V HA 0.711 4.831 4.120 0.000 0.000 0.312 268 V C -1.006 174.710 176.094 -0.631 0.000 1.085 268 V CA -0.961 60.969 62.300 -0.617 0.000 0.945 268 V CB 2.388 33.676 31.823 -0.891 0.000 1.017 268 V HN 0.685 nan 8.190 nan 0.000 0.428 269 W N 0.129 121.488 121.300 0.098 0.000 2.882 269 W HA 0.561 5.221 4.660 0.000 0.000 0.345 269 W C -0.533 176.181 176.519 0.325 0.000 1.125 269 W CA -0.778 56.696 57.345 0.215 0.000 1.167 269 W CB 1.873 31.494 29.460 0.268 0.000 1.431 269 W HN 1.128 nan 8.180 nan 0.000 0.543 270 C N 2.600 122.209 119.300 0.514 0.000 2.026 270 C HA -0.172 4.288 4.460 0.000 0.000 0.226 270 C C -1.900 173.286 174.990 0.327 0.000 0.989 270 C CA -1.186 58.045 59.018 0.355 0.000 3.031 270 C CB -2.463 25.443 27.740 0.275 0.000 1.759 270 C HN 0.118 nan 8.230 nan 0.000 0.289 271 P HA 0.427 nan 4.420 nan 0.000 0.269 271 P C 0.089 177.416 177.300 0.045 0.000 1.215 271 P CA 0.562 63.771 63.100 0.182 0.000 0.780 271 P CB 0.598 32.394 31.700 0.160 0.000 0.898 272 R N 1.678 122.146 120.500 -0.053 0.000 2.771 272 R HA 0.510 4.850 4.340 0.000 0.000 0.274 272 R C -2.504 173.696 176.300 -0.165 0.000 0.987 272 R CA -2.161 53.875 56.100 -0.107 0.000 0.908 272 R CB 1.101 31.313 30.300 -0.146 0.000 1.213 272 R HN 0.319 nan 8.270 nan 0.000 0.468 273 P HA 0.074 nan 4.420 nan 0.000 0.266 273 P C -2.373 174.716 177.300 -0.352 0.000 1.195 273 P CA -0.959 62.012 63.100 -0.214 0.000 0.768 273 P CB -0.239 31.377 31.700 -0.140 0.000 0.838 274 P HA 0.169 nan 4.420 nan 0.000 0.272 274 P C -0.098 177.026 177.300 -0.294 0.000 1.230 274 P CA -0.343 62.383 63.100 -0.624 0.000 0.788 274 P CB 0.425 31.688 31.700 -0.728 0.000 0.949 275 R N 1.583 121.950 120.500 -0.222 0.000 2.458 275 R HA 0.252 4.592 4.340 0.000 0.000 0.303 275 R C 0.834 177.013 176.300 -0.202 0.000 1.013 275 R CA 0.629 56.603 56.100 -0.209 0.000 1.026 275 R CB -0.665 29.409 30.300 -0.377 0.000 0.948 275 R HN 0.555 nan 8.270 nan 0.000 0.417 276 A N 4.279 127.005 122.820 -0.157 0.000 2.197 276 A HA 0.204 4.524 4.320 0.000 0.000 0.210 276 A C 0.119 177.633 177.584 -0.117 0.000 1.180 276 A CA 0.555 52.518 52.037 -0.124 0.000 0.846 276 A CB 0.149 19.088 19.000 -0.102 0.000 0.884 276 A HN 0.537 nan 8.150 nan 0.000 0.487 277 V N -3.925 115.911 119.914 -0.129 0.000 3.046 277 V HA 0.866 4.986 4.120 0.000 0.000 0.316 277 V C 0.290 176.312 176.094 -0.120 0.000 1.104 277 V CA -1.160 61.080 62.300 -0.100 0.000 1.006 277 V CB 0.854 32.629 31.823 -0.081 0.000 1.058 277 V HN 0.638 nan 8.190 nan 0.000 0.440 278 A N 1.481 124.268 122.820 -0.054 0.000 2.565 278 A HA 0.387 4.707 4.320 0.000 0.000 0.237 278 A C -0.299 177.313 177.584 0.048 0.000 1.053 278 A CA 0.152 52.180 52.037 -0.015 0.000 0.755 278 A CB -0.662 18.370 19.000 0.054 0.000 0.980 278 A HN 0.827 nan 8.150 nan 0.000 0.506 279 Y N 0.476 120.857 120.300 0.134 0.000 2.610 279 Y HA 0.155 4.705 4.550 0.000 0.000 0.332 279 Y C 0.155 176.190 175.900 0.225 0.000 1.201 279 Y CA 1.475 59.670 58.100 0.159 0.000 1.465 279 Y CB 0.202 38.731 38.460 0.115 0.000 1.283 279 Y HN 0.576 nan 8.280 nan 0.000 0.563 280 Y N 2.779 123.231 120.300 0.253 0.000 2.705 280 Y HA 0.556 5.106 4.550 0.000 0.000 0.355 280 Y C 0.131 176.099 175.900 0.115 0.000 1.039 280 Y CA -0.320 57.871 58.100 0.152 0.000 1.233 280 Y CB 0.384 38.920 38.460 0.126 0.000 1.103 280 Y HN 0.826 nan 8.280 nan 0.000 0.624 281 G N 4.862 113.598 108.800 -0.107 0.000 2.610 281 G HA2 -0.199 3.761 3.960 0.000 0.000 0.304 281 G HA3 -0.199 3.761 3.960 0.000 0.000 0.304 281 G C -2.113 172.723 174.900 -0.107 0.000 1.309 281 G CA -0.487 44.498 45.100 -0.192 0.000 0.906 281 G HN 0.301 nan 8.290 nan 0.000 0.521 282 P HA 0.186 nan 4.420 nan 0.000 0.226 282 P C 1.282 178.528 177.300 -0.090 0.000 1.153 282 P CA 1.946 64.967 63.100 -0.131 0.000 0.777 282 P CB -0.047 31.569 31.700 -0.141 0.000 0.794 283 G N -0.156 108.619 108.800 -0.042 0.000 2.642 283 G HA2 0.350 4.310 3.960 0.000 0.000 0.291 283 G HA3 0.350 4.310 3.960 0.000 0.000 0.291 283 G C 0.610 175.587 174.900 0.127 0.000 1.345 283 G CA -0.133 44.980 45.100 0.023 0.000 1.043 283 G HN -0.031 nan 8.290 nan 0.000 0.528 284 V N -1.683 118.337 119.914 0.177 0.000 3.623 284 V HA 0.140 4.260 4.120 0.000 0.000 0.274 284 V C -0.134 176.031 176.094 0.119 0.000 1.244 284 V CA -0.199 62.235 62.300 0.222 0.000 1.182 284 V CB -1.283 30.682 31.823 0.237 0.000 0.925 284 V HN 0.339 nan 8.190 nan 0.000 0.462 285 D N 2.042 122.487 120.400 0.075 0.000 2.414 285 D HA 0.283 4.923 4.640 0.000 0.000 0.242 285 D C -0.488 175.925 176.300 0.189 0.000 1.129 285 D CA 0.431 54.429 54.000 -0.003 0.000 0.885 285 D CB 0.895 41.748 40.800 0.089 0.000 1.198 285 D HN 0.633 nan 8.370 nan 0.000 0.437 286 Y N -1.357 119.099 120.300 0.261 0.000 2.485 286 Y HA 0.448 4.998 4.550 0.000 0.000 0.345 286 Y C -0.010 175.890 175.900 0.000 0.000 0.998 286 Y CA -1.504 56.692 58.100 0.160 0.000 1.059 286 Y CB 1.077 39.576 38.460 0.064 0.000 1.234 286 Y HN 0.080 nan 8.280 nan 0.000 0.461 287 K N 2.104 122.514 120.400 0.016 0.000 2.201 287 K HA 0.160 4.480 4.320 0.000 0.000 0.278 287 K C -0.738 175.811 176.600 -0.084 0.000 1.027 287 K CA -0.666 55.447 56.287 -0.290 0.000 0.909 287 K CB 0.745 32.890 32.500 -0.592 0.000 1.062 287 K HN 0.888 nan 8.250 nan 0.000 0.465 288 D N 2.633 122.992 120.400 -0.067 0.000 2.571 288 D HA 0.010 4.650 4.640 0.000 0.000 0.231 288 D C 1.024 177.291 176.300 -0.056 0.000 1.133 288 D CA 2.255 56.232 54.000 -0.038 0.000 0.862 288 D CB 0.423 41.205 40.800 -0.029 0.000 1.179 288 D HN 0.798 nan 8.370 nan 0.000 0.474 289 G N 2.337 111.108 108.800 -0.047 0.000 2.258 289 G HA2 -0.301 3.659 3.960 0.000 0.000 0.233 289 G HA3 -0.301 3.659 3.960 0.000 0.000 0.233 289 G C 0.948 175.821 174.900 -0.046 0.000 1.006 289 G CA 0.867 45.941 45.100 -0.044 0.000 0.620 289 G HN 0.862 nan 8.290 nan 0.000 0.511 290 T N -0.685 113.839 114.554 -0.050 0.000 3.105 290 T HA 0.534 4.884 4.350 0.000 0.000 0.253 290 T C 1.831 176.490 174.700 -0.068 0.000 1.047 290 T CA 0.521 62.595 62.100 -0.044 0.000 0.944 290 T CB -0.057 68.798 68.868 -0.023 0.000 1.016 290 T HN 0.367 nan 8.240 nan 0.000 0.544 291 L N 2.330 123.495 121.223 -0.096 0.000 2.627 291 L HA 0.235 4.575 4.340 0.000 0.000 0.232 291 L C 0.923 177.720 176.870 -0.122 0.000 1.150 291 L CA 0.155 54.905 54.840 -0.150 0.000 0.917 291 L CB -0.596 41.335 42.059 -0.213 0.000 1.104 291 L HN 0.434 nan 8.230 nan 0.000 0.445 292 T N -4.179 110.324 114.554 -0.085 0.000 3.390 292 T HA 0.322 4.672 4.350 0.000 0.000 0.351 292 T C -1.445 173.221 174.700 -0.058 0.000 1.759 292 T CA -1.212 60.846 62.100 -0.071 0.000 1.561 292 T CB 0.714 69.548 68.868 -0.056 0.000 1.011 292 T HN -0.067 nan 8.240 nan 0.000 0.689 293 P HA 0.106 nan 4.420 nan 0.000 0.217 293 P C 0.187 177.463 177.300 -0.040 0.000 1.151 293 P CA 0.315 63.384 63.100 -0.051 0.000 0.828 293 P CB 0.064 31.729 31.700 -0.059 0.000 0.788 294 L N 0.148 121.347 121.223 -0.041 0.000 2.397 294 L HA 0.143 4.483 4.340 0.000 0.000 0.271 294 L C 0.755 177.608 176.870 -0.027 0.000 1.148 294 L CA 0.048 54.869 54.840 -0.032 0.000 0.825 294 L CB 0.412 42.451 42.059 -0.034 0.000 1.117 294 L HN -0.173 nan 8.230 nan 0.000 0.456 295 S N 0.220 115.907 115.700 -0.021 0.000 2.617 295 S HA 0.308 4.778 4.470 0.000 0.000 0.269 295 S C 0.058 174.647 174.600 -0.018 0.000 1.292 295 S CA -0.858 57.331 58.200 -0.018 0.000 1.010 295 S CB 0.656 63.849 63.200 -0.013 0.000 0.944 295 S HN 0.626 nan 8.310 nan 0.000 0.536 296 T N 2.776 117.320 114.554 -0.017 0.000 2.853 296 T HA 0.322 4.672 4.350 0.000 0.000 0.298 296 T C 0.023 174.714 174.700 -0.015 0.000 0.978 296 T CA 0.062 62.152 62.100 -0.017 0.000 1.152 296 T CB -0.051 68.807 68.868 -0.016 0.000 0.914 296 T HN 0.478 nan 8.240 nan 0.000 0.539 297 K N 2.655 123.043 120.400 -0.019 0.000 2.553 297 K HA 0.353 4.673 4.320 0.000 0.000 0.250 297 K C -1.691 174.892 176.600 -0.029 0.000 0.953 297 K CA -0.645 55.630 56.287 -0.020 0.000 0.800 297 K CB 1.267 33.757 32.500 -0.017 0.000 1.243 297 K HN 0.304 nan 8.250 nan 0.000 0.435 298 D N 3.393 123.772 120.400 -0.034 0.000 2.345 298 D HA 0.053 4.693 4.640 0.000 0.000 0.247 298 D C 1.163 177.425 176.300 -0.064 0.000 1.108 298 D CA -0.240 53.733 54.000 -0.044 0.000 0.894 298 D CB 1.156 41.930 40.800 -0.044 0.000 1.203 298 D HN 0.478 nan 8.370 nan 0.000 0.430 299 L N 2.630 123.816 121.223 -0.062 0.000 2.103 299 L HA -0.210 4.130 4.340 0.000 0.000 0.215 299 L C 1.653 178.454 176.870 -0.115 0.000 1.080 299 L CA 2.010 56.806 54.840 -0.074 0.000 0.764 299 L CB -0.731 41.293 42.059 -0.058 0.000 0.890 299 L HN 0.620 nan 8.230 nan 0.000 0.435 300 T N -4.324 110.155 114.554 -0.125 0.000 3.258 300 T HA 0.255 4.605 4.350 0.000 0.000 0.263 300 T C 0.338 174.892 174.700 -0.243 0.000 0.983 300 T CA -0.260 61.727 62.100 -0.188 0.000 0.907 300 T CB -0.556 68.234 68.868 -0.131 0.000 1.096 300 T HN 0.166 nan 8.240 nan 0.000 0.556 301 T N 1.995 116.420 114.554 -0.216 0.000 2.792 301 T HA 0.528 4.878 4.350 0.000 0.000 0.280 301 T C -0.705 173.887 174.700 -0.179 0.000 0.990 301 T CA -0.514 61.486 62.100 -0.168 0.000 0.960 301 T CB 0.829 69.658 68.868 -0.065 0.000 0.939 301 T HN 0.201 nan 8.240 nan 0.000 0.439 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 302 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758