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 2pv3_1_A DATA FIRST_RESID 25 DATA SEQUENCE VDKVAAVVNN GVVLESDVDG LMQSVKLNAA QARQQLPDDA TLRHQIMERL DATA SEQUENCE IMDQIILQMG QKMGVKISDE QLDQAIANIA KQNNMTLDQM RSRLAYDGLN DATA SEQUENCE YNTYRNQIRK EMIISEVRNN EVRRRITILP QEVESLAQQV GNQNDASTEL DATA SEQUENCE NLSHILIPLP ENPTSDQVNE AESQARAIVD QARNXXDFGK LAIAHSADQQ DATA SEQUENCE ALNGGQMGWG RIQELPGIFA QALSTAKKGD IVGPIRSGVG FHILKVNDLX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXAAQK DRAYRMLMNR KFSEEAASWM QEQRASAYVK DATA SEQUENCE ILS 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.090 176.094 -0.007 0.000 1.182 25 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 25 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 26 D N 5.041 125.436 120.400 -0.009 0.000 2.551 26 D HA 0.124 4.764 4.640 0.000 0.000 0.223 26 D C 0.435 176.727 176.300 -0.014 0.000 1.144 26 D CA 0.111 54.104 54.000 -0.011 0.000 1.025 26 D CB 0.794 41.586 40.800 -0.012 0.000 1.085 26 D HN 0.553 nan 8.370 nan 0.000 0.506 27 K N 0.723 121.116 120.400 -0.012 0.000 2.511 27 K HA 0.030 4.350 4.320 0.000 0.000 0.280 27 K C -0.509 176.081 176.600 -0.018 0.000 1.008 27 K CA 0.015 56.294 56.287 -0.013 0.000 1.050 27 K CB 0.563 33.056 32.500 -0.010 0.000 0.889 27 K HN -0.031 nan 8.250 nan 0.000 0.484 28 V N 5.320 125.221 119.914 -0.022 0.000 2.350 28 V HA 0.180 4.300 4.120 0.000 0.000 0.276 28 V C 0.985 177.061 176.094 -0.030 0.000 1.028 28 V CA -0.017 62.265 62.300 -0.030 0.000 0.860 28 V CB 0.840 32.640 31.823 -0.039 0.000 0.990 28 V HN 1.031 nan 8.190 nan 0.000 0.453 29 A N 4.403 127.205 122.820 -0.030 0.000 1.897 29 A HA 0.579 4.899 4.320 0.000 0.000 0.215 29 A C 1.072 178.634 177.584 -0.037 0.000 1.181 29 A CA 1.403 53.423 52.037 -0.028 0.000 0.620 29 A CB 0.016 19.000 19.000 -0.026 0.000 0.821 29 A HN 1.334 nan 8.150 nan 0.000 0.443 30 A N -2.632 120.158 122.820 -0.051 0.000 2.540 30 A HA 0.544 4.864 4.320 0.000 0.000 0.291 30 A C -1.447 176.076 177.584 -0.101 0.000 1.083 30 A CA -0.090 51.904 52.037 -0.071 0.000 0.650 30 A CB 0.354 19.317 19.000 -0.062 0.000 1.292 30 A HN 0.683 nan 8.150 nan 0.000 0.435 31 V N 0.360 120.182 119.914 -0.152 0.000 2.448 31 V HA 0.637 4.757 4.120 0.000 0.000 0.295 31 V C -0.601 175.359 176.094 -0.222 0.000 1.025 31 V CA -0.630 61.536 62.300 -0.223 0.000 0.859 31 V CB 1.189 32.784 31.823 -0.380 0.000 0.988 31 V HN 0.780 nan 8.190 nan 0.000 0.431 32 V N 4.802 124.624 119.914 -0.155 0.000 2.407 32 V HA 0.501 4.621 4.120 0.000 0.000 0.291 32 V C 0.539 176.592 176.094 -0.069 0.000 1.018 32 V CA -0.595 61.648 62.300 -0.096 0.000 0.842 32 V CB 0.912 32.699 31.823 -0.060 0.000 0.996 32 V HN 0.966 nan 8.190 nan 0.000 0.426 33 N N 3.104 121.800 118.700 -0.008 0.000 1.111 33 N HA -0.326 4.414 4.740 0.000 0.000 0.131 33 N C 0.734 176.250 175.510 0.010 0.000 0.608 33 N CA 1.940 55.025 53.050 0.058 0.000 0.899 33 N CB -0.548 37.962 38.487 0.039 0.000 1.303 33 N HN 0.825 nan 8.380 nan 0.000 0.543 34 N N 2.220 120.926 118.700 0.011 0.000 2.994 34 N HA 0.344 5.084 4.740 0.000 0.000 0.306 34 N C 0.034 175.531 175.510 -0.021 0.000 1.348 34 N CA 0.500 53.550 53.050 0.001 0.000 1.109 34 N CB -0.321 38.175 38.487 0.015 0.000 1.415 34 N HN 0.534 nan 8.380 nan 0.000 0.529 35 G N -0.709 108.064 108.800 -0.046 0.000 2.489 35 G HA2 0.430 4.390 3.960 0.000 0.000 0.305 35 G HA3 0.430 4.390 3.960 0.000 0.000 0.305 35 G C -1.437 173.420 174.900 -0.073 0.000 1.311 35 G CA -0.415 44.656 45.100 -0.049 0.000 0.813 35 G HN 0.046 nan 8.290 nan 0.000 0.480 36 V N -2.663 117.215 119.914 -0.060 0.000 3.114 36 V HA 0.865 4.985 4.120 0.000 0.000 0.308 36 V C -0.495 175.567 176.094 -0.052 0.000 1.168 36 V CA -1.141 61.119 62.300 -0.067 0.000 1.015 36 V CB 1.449 33.234 31.823 -0.063 0.000 1.050 36 V HN 0.941 nan 8.190 nan 0.000 0.433 37 V N 3.357 123.238 119.914 -0.055 0.000 2.394 37 V HA 0.509 4.630 4.120 0.000 0.000 0.282 37 V C 0.180 176.251 176.094 -0.038 0.000 1.031 37 V CA -0.424 61.850 62.300 -0.043 0.000 0.881 37 V CB 0.978 32.773 31.823 -0.046 0.000 0.982 37 V HN 0.766 nan 8.190 nan 0.000 0.451 38 L N 2.521 123.726 121.223 -0.030 0.000 2.431 38 L HA 0.510 4.850 4.340 0.000 0.000 0.260 38 L C 1.440 178.298 176.870 -0.020 0.000 1.098 38 L CA -0.694 54.132 54.840 -0.024 0.000 0.800 38 L CB 0.733 42.780 42.059 -0.020 0.000 1.210 38 L HN 0.521 nan 8.230 nan 0.000 0.465 39 E N 0.341 120.531 120.200 -0.016 0.000 2.107 39 E HA -0.148 4.202 4.350 0.000 0.000 0.191 39 E C 2.085 178.679 176.600 -0.010 0.000 0.982 39 E CA 1.323 57.716 56.400 -0.012 0.000 0.809 39 E CB -0.075 29.620 29.700 -0.010 0.000 0.756 39 E HN 0.732 nan 8.360 nan 0.000 0.459 40 S N 1.608 117.303 115.700 -0.009 0.000 2.380 40 S HA -0.249 4.221 4.470 0.000 0.000 0.229 40 S C 1.500 176.096 174.600 -0.007 0.000 1.050 40 S CA 2.125 60.321 58.200 -0.007 0.000 1.100 40 S CB -0.258 62.938 63.200 -0.007 0.000 0.984 40 S HN 0.121 nan 8.310 nan 0.000 0.434 41 D N 0.660 121.053 120.400 -0.011 0.000 2.092 41 D HA -0.082 4.558 4.640 0.000 0.000 0.193 41 D C 2.205 178.498 176.300 -0.011 0.000 0.994 41 D CA 1.556 55.549 54.000 -0.012 0.000 0.828 41 D CB -0.997 39.792 40.800 -0.018 0.000 0.963 41 D HN 0.386 nan 8.370 nan 0.000 0.450 42 V N 1.747 121.653 119.914 -0.013 0.000 2.221 42 V HA -0.210 3.910 4.120 0.000 0.000 0.242 42 V C 1.905 177.996 176.094 -0.006 0.000 1.041 42 V CA 1.956 64.249 62.300 -0.011 0.000 0.995 42 V CB -0.576 31.239 31.823 -0.013 0.000 0.635 42 V HN 0.050 nan 8.190 nan 0.000 0.448 43 D N 0.509 120.906 120.400 -0.005 0.000 2.239 43 D HA -0.139 4.501 4.640 0.000 0.000 0.202 43 D C 1.942 178.241 176.300 -0.001 0.000 0.993 43 D CA 1.523 55.522 54.000 -0.002 0.000 0.874 43 D CB -0.578 40.221 40.800 -0.003 0.000 0.922 43 D HN 0.506 nan 8.370 nan 0.000 0.464 44 G N 1.515 110.315 108.800 -0.000 0.000 2.616 44 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 44 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 44 G C 1.613 176.517 174.900 0.006 0.000 1.284 44 G CA 1.161 46.263 45.100 0.003 0.000 0.823 44 G HN 0.353 nan 8.290 nan 0.000 0.569 45 L N 0.043 121.269 121.223 0.006 0.000 2.043 45 L HA -0.085 4.255 4.340 0.000 0.000 0.212 45 L C 2.582 179.456 176.870 0.007 0.000 1.075 45 L CA 3.010 57.855 54.840 0.008 0.000 0.752 45 L CB -1.076 40.986 42.059 0.004 0.000 0.891 45 L HN 0.266 nan 8.230 nan 0.000 0.432 46 M N -0.376 119.226 119.600 0.003 0.000 2.195 46 M HA -0.300 4.180 4.480 0.000 0.000 0.254 46 M C 2.234 178.537 176.300 0.005 0.000 1.083 46 M CA 2.212 57.514 55.300 0.004 0.000 1.069 46 M CB -0.744 31.858 32.600 0.002 0.000 1.364 46 M HN 0.691 nan 8.290 nan 0.000 0.403 47 Q N -0.871 118.931 119.800 0.004 0.000 2.008 47 Q HA -0.123 4.217 4.340 0.000 0.000 0.196 47 Q C 2.087 178.090 176.000 0.005 0.000 0.973 47 Q CA 1.939 57.744 55.803 0.003 0.000 0.826 47 Q CB -0.265 28.473 28.738 -0.001 0.000 0.894 47 Q HN 0.775 nan 8.270 nan 0.000 0.439 48 S N -0.237 115.469 115.700 0.009 0.000 2.423 48 S HA -0.150 4.320 4.470 0.000 0.000 0.238 48 S C 1.906 176.515 174.600 0.015 0.000 1.028 48 S CA 1.506 59.715 58.200 0.015 0.000 1.000 48 S CB -0.673 62.542 63.200 0.027 0.000 0.797 48 S HN 0.237 nan 8.310 nan 0.000 0.487 49 V N 2.243 122.165 119.914 0.012 0.000 2.216 49 V HA -0.162 3.958 4.120 0.000 0.000 0.243 49 V C 2.775 178.875 176.094 0.009 0.000 1.044 49 V CA 2.227 64.534 62.300 0.011 0.000 0.995 49 V CB -0.690 31.139 31.823 0.010 0.000 0.633 49 V HN 0.517 nan 8.190 nan 0.000 0.446 50 K N -0.501 119.904 120.400 0.007 0.000 2.211 50 K HA -0.202 4.118 4.320 0.000 0.000 0.204 50 K C 1.958 178.560 176.600 0.004 0.000 1.047 50 K CA 1.393 57.684 56.287 0.005 0.000 0.935 50 K CB -0.381 32.121 32.500 0.003 0.000 0.728 50 K HN 0.307 nan 8.250 nan 0.000 0.452 51 L N 1.816 123.041 121.223 0.003 0.000 1.950 51 L HA -0.125 4.215 4.340 0.000 0.000 0.210 51 L C 0.967 177.840 176.870 0.006 0.000 1.079 51 L CA 1.883 56.724 54.840 0.002 0.000 0.754 51 L CB -0.765 41.294 42.059 -0.000 0.000 0.889 51 L HN 0.029 nan 8.230 nan 0.000 0.433 52 N N 0.096 118.802 118.700 0.010 0.000 2.680 52 N HA -0.022 4.718 4.740 0.000 0.000 0.197 52 N C 0.980 176.496 175.510 0.012 0.000 1.288 52 N CA 0.870 53.928 53.050 0.013 0.000 0.924 52 N CB -0.196 38.303 38.487 0.019 0.000 1.025 52 N HN 0.629 nan 8.380 nan 0.000 0.447 53 A N -0.280 122.546 122.820 0.009 0.000 1.993 53 A HA 0.445 4.765 4.320 0.000 0.000 0.202 53 A C 1.898 179.486 177.584 0.006 0.000 1.461 53 A CA 0.599 52.641 52.037 0.008 0.000 0.824 53 A CB -0.409 18.596 19.000 0.008 0.000 1.024 53 A HN 0.202 nan 8.150 nan 0.000 0.507 54 A N -0.633 122.190 122.820 0.005 0.000 2.206 54 A HA 0.018 4.338 4.320 0.000 0.000 0.211 54 A C 1.848 179.434 177.584 0.004 0.000 1.158 54 A CA 1.281 53.321 52.037 0.004 0.000 0.761 54 A CB -0.374 18.628 19.000 0.003 0.000 0.801 54 A HN 0.582 nan 8.150 nan 0.000 0.473 55 Q N -1.024 118.779 119.800 0.005 0.000 2.425 55 Q HA 0.266 4.606 4.340 0.000 0.000 0.204 55 Q C 0.743 176.748 176.000 0.007 0.000 0.933 55 Q CA 0.701 56.507 55.803 0.006 0.000 0.939 55 Q CB 0.091 28.833 28.738 0.007 0.000 1.044 55 Q HN 0.528 nan 8.270 nan 0.000 0.513 56 A N 0.011 122.836 122.820 0.007 0.000 2.585 56 A HA 0.349 4.669 4.320 0.000 0.000 0.281 56 A C 0.156 177.744 177.584 0.006 0.000 0.945 56 A CA -0.383 51.658 52.037 0.007 0.000 1.031 56 A CB 0.489 19.494 19.000 0.008 0.000 1.221 56 A HN 0.260 nan 8.150 nan 0.000 0.496 57 R N -1.375 119.128 120.500 0.005 0.000 3.733 57 R HA -0.196 4.144 4.340 0.000 0.000 0.375 57 R C 0.530 176.832 176.300 0.004 0.000 0.588 57 R CA 1.894 57.996 56.100 0.004 0.000 1.567 57 R CB -1.542 28.760 30.300 0.003 0.000 1.933 57 R HN 0.690 nan 8.270 nan 0.000 0.396 58 Q N 3.489 123.292 119.800 0.004 0.000 2.286 58 Q HA 0.120 4.460 4.340 0.000 0.000 0.267 58 Q C -0.014 175.989 176.000 0.005 0.000 1.028 58 Q CA 0.314 56.120 55.803 0.004 0.000 0.901 58 Q CB 0.765 29.506 28.738 0.005 0.000 1.183 58 Q HN 0.010 nan 8.270 nan 0.000 0.392 59 Q N 2.507 122.310 119.800 0.004 0.000 2.471 59 Q HA 0.340 4.680 4.340 0.000 0.000 0.223 59 Q C -0.470 175.534 176.000 0.006 0.000 1.045 59 Q CA -0.013 55.793 55.803 0.005 0.000 0.956 59 Q CB 0.590 29.330 28.738 0.004 0.000 1.249 59 Q HN 0.657 nan 8.270 nan 0.000 0.549 60 L N 0.441 121.668 121.223 0.007 0.000 2.301 60 L HA 0.480 4.820 4.340 0.000 0.000 0.264 60 L C -1.896 174.980 176.870 0.010 0.000 1.016 60 L CA -1.833 53.012 54.840 0.009 0.000 0.821 60 L CB 1.369 43.433 42.059 0.009 0.000 1.346 60 L HN 0.511 nan 8.230 nan 0.000 0.429 61 P HA 0.096 nan 4.420 nan 0.000 0.285 61 P C -1.384 175.924 177.300 0.012 0.000 1.282 61 P CA -0.531 62.577 63.100 0.014 0.000 0.778 61 P CB 0.220 31.932 31.700 0.021 0.000 1.222 62 D N 0.275 120.682 120.400 0.012 0.000 2.458 62 D HA -0.025 4.615 4.640 0.000 0.000 0.243 62 D C 0.597 176.905 176.300 0.015 0.000 1.146 62 D CA 0.294 54.299 54.000 0.010 0.000 0.877 62 D CB 0.017 40.820 40.800 0.005 0.000 1.176 62 D HN 0.246 nan 8.370 nan 0.000 0.461 63 D N 1.508 121.915 120.400 0.012 0.000 2.271 63 D HA -0.175 4.465 4.640 0.000 0.000 0.207 63 D C 1.769 178.080 176.300 0.019 0.000 0.983 63 D CA 1.383 55.392 54.000 0.014 0.000 0.878 63 D CB 0.086 40.892 40.800 0.010 0.000 0.920 63 D HN 0.468 nan 8.370 nan 0.000 0.479 64 A N 0.283 123.113 122.820 0.017 0.000 1.841 64 A HA -0.147 4.173 4.320 0.000 0.000 0.214 64 A C 2.393 180.001 177.584 0.040 0.000 1.195 64 A CA 2.366 54.416 52.037 0.021 0.000 0.611 64 A CB -1.137 17.866 19.000 0.006 0.000 0.835 64 A HN 0.371 nan 8.150 nan 0.000 0.443 65 T N -1.889 112.686 114.554 0.035 0.000 2.896 65 T HA -0.080 4.270 4.350 0.000 0.000 0.263 65 T C 1.789 176.549 174.700 0.100 0.000 1.050 65 T CA 1.252 63.392 62.100 0.066 0.000 1.140 65 T CB -0.572 68.311 68.868 0.026 0.000 0.877 65 T HN 0.250 nan 8.240 nan 0.000 0.457 66 L N 1.781 123.039 121.223 0.058 0.000 2.051 66 L HA -0.085 4.255 4.340 0.000 0.000 0.214 66 L C 2.647 179.544 176.870 0.045 0.000 1.076 66 L CA 1.935 56.802 54.840 0.045 0.000 0.758 66 L CB -1.007 41.069 42.059 0.028 0.000 0.890 66 L HN 0.276 nan 8.230 nan 0.000 0.433 67 R N -1.471 119.058 120.500 0.049 0.000 2.088 67 R HA -0.289 4.051 4.340 0.000 0.000 0.232 67 R C 2.497 178.827 176.300 0.051 0.000 1.136 67 R CA 1.941 58.066 56.100 0.041 0.000 0.926 67 R CB -0.674 29.652 30.300 0.042 0.000 0.837 67 R HN 0.671 nan 8.270 nan 0.000 0.429 68 H N 0.210 119.278 119.070 -0.002 0.000 2.394 68 H HA -0.180 4.376 4.556 0.000 0.000 0.297 68 H C 2.038 177.364 175.328 -0.002 0.000 1.113 68 H CA 2.490 58.536 56.048 -0.003 0.000 1.277 68 H CB 0.035 29.796 29.762 -0.002 0.000 1.370 68 H HN 0.401 nan 8.280 nan 0.000 0.506 69 Q N -0.145 119.661 119.800 0.010 0.000 1.965 69 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 69 Q C 2.577 178.536 176.000 -0.068 0.000 0.981 69 Q CA 1.694 57.476 55.803 -0.035 0.000 0.834 69 Q CB -0.085 28.671 28.738 0.030 0.000 0.900 69 Q HN 0.515 nan 8.270 nan 0.000 0.426 70 I N 0.404 120.955 120.570 -0.032 0.000 2.381 70 I HA -0.331 3.839 4.170 0.000 0.000 0.255 70 I C 2.389 178.472 176.117 -0.056 0.000 1.140 70 I CA 0.806 62.086 61.300 -0.032 0.000 1.404 70 I CB -0.176 37.816 38.000 -0.014 0.000 1.075 70 I HN 0.304 nan 8.210 nan 0.000 0.433 71 M N 0.683 120.231 119.600 -0.087 0.000 2.091 71 M HA -0.203 4.277 4.480 0.000 0.000 0.259 71 M C 2.220 178.441 176.300 -0.132 0.000 1.076 71 M CA 1.887 57.120 55.300 -0.111 0.000 1.111 71 M CB -0.507 32.007 32.600 -0.144 0.000 1.291 71 M HN 0.023 nan 8.290 nan 0.000 0.417 72 E N -0.118 119.959 120.200 -0.204 0.000 2.108 72 E HA -0.293 4.057 4.350 0.000 0.000 0.203 72 E C 2.151 178.697 176.600 -0.090 0.000 1.022 72 E CA 1.669 57.970 56.400 -0.164 0.000 0.823 72 E CB -0.691 28.898 29.700 -0.184 0.000 0.744 72 E HN 0.382 nan 8.360 nan 0.000 0.456 73 R N 0.865 121.322 120.500 -0.071 0.000 2.103 73 R HA -0.112 4.228 4.340 0.000 0.000 0.234 73 R C 2.557 178.836 176.300 -0.035 0.000 1.132 73 R CA 1.503 57.580 56.100 -0.038 0.000 0.925 73 R CB -0.950 29.334 30.300 -0.027 0.000 0.842 73 R HN 0.203 nan 8.270 nan 0.000 0.430 74 L N -0.173 121.025 121.223 -0.042 0.000 2.131 74 L HA -0.126 4.214 4.340 0.000 0.000 0.210 74 L C 2.364 179.211 176.870 -0.039 0.000 1.092 74 L CA 1.122 55.940 54.840 -0.036 0.000 0.759 74 L CB -0.324 41.713 42.059 -0.037 0.000 0.903 74 L HN 0.261 nan 8.230 nan 0.000 0.435 75 I N -1.224 119.315 120.570 -0.052 0.000 2.113 75 I HA -0.355 3.815 4.170 0.000 0.000 0.238 75 I C 2.568 178.659 176.117 -0.044 0.000 1.070 75 I CA 1.329 62.598 61.300 -0.053 0.000 1.332 75 I CB -0.206 37.755 38.000 -0.064 0.000 1.044 75 I HN 0.261 nan 8.210 nan 0.000 0.402 76 M N 1.163 120.737 119.600 -0.043 0.000 2.065 76 M HA -0.274 4.206 4.480 0.000 0.000 0.259 76 M C 1.666 177.959 176.300 -0.012 0.000 1.071 76 M CA 2.030 57.309 55.300 -0.035 0.000 1.109 76 M CB -0.596 31.990 32.600 -0.024 0.000 1.313 76 M HN 0.097 nan 8.290 nan 0.000 0.408 77 D N -0.511 119.887 120.400 -0.003 0.000 2.191 77 D HA -0.242 4.398 4.640 0.000 0.000 0.195 77 D C 1.933 178.235 176.300 0.003 0.000 1.003 77 D CA 1.512 55.516 54.000 0.007 0.000 0.867 77 D CB -0.283 40.514 40.800 -0.004 0.000 0.926 77 D HN 0.467 nan 8.370 nan 0.000 0.450 78 Q N 0.071 119.864 119.800 -0.013 0.000 1.965 78 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 78 Q C 2.219 178.213 176.000 -0.010 0.000 0.981 78 Q CA 1.016 56.810 55.803 -0.016 0.000 0.834 78 Q CB -0.387 28.334 28.738 -0.030 0.000 0.900 78 Q HN 0.329 nan 8.270 nan 0.000 0.426 79 I N 0.492 121.048 120.570 -0.023 0.000 2.121 79 I HA -0.345 3.825 4.170 0.000 0.000 0.243 79 I C 2.259 178.375 176.117 -0.002 0.000 1.047 79 I CA 1.900 63.181 61.300 -0.032 0.000 1.308 79 I CB -0.845 37.107 38.000 -0.081 0.000 1.015 79 I HN 0.418 nan 8.210 nan 0.000 0.410 80 I N -0.944 119.643 120.570 0.028 0.000 2.876 80 I HA -0.099 4.071 4.170 0.000 0.000 0.264 80 I C 2.050 178.225 176.117 0.098 0.000 1.204 80 I CA 1.222 62.593 61.300 0.119 0.000 1.485 80 I CB -0.255 37.888 38.000 0.239 0.000 1.103 80 I HN 0.107 nan 8.210 nan 0.000 0.446 81 L N 0.707 121.962 121.223 0.053 0.000 2.179 81 L HA 0.008 4.348 4.340 0.000 0.000 0.208 81 L C 2.324 179.210 176.870 0.025 0.000 1.096 81 L CA 1.666 56.526 54.840 0.033 0.000 0.779 81 L CB -1.203 40.864 42.059 0.014 0.000 0.922 81 L HN 0.416 nan 8.230 nan 0.000 0.443 82 Q N -1.039 118.774 119.800 0.021 0.000 1.990 82 Q HA -0.241 4.099 4.340 0.000 0.000 0.200 82 Q C 2.276 178.294 176.000 0.030 0.000 0.980 82 Q CA 1.914 57.727 55.803 0.017 0.000 0.832 82 Q CB -0.266 28.477 28.738 0.008 0.000 0.897 82 Q HN 0.459 nan 8.270 nan 0.000 0.427 83 M N 0.365 119.992 119.600 0.045 0.000 2.128 83 M HA -0.260 4.221 4.480 0.000 0.000 0.253 83 M C 1.919 178.259 176.300 0.066 0.000 1.079 83 M CA 2.051 57.393 55.300 0.071 0.000 1.082 83 M CB -0.483 32.194 32.600 0.128 0.000 1.335 83 M HN 0.378 nan 8.290 nan 0.000 0.401 84 G N -1.067 107.770 108.800 0.061 0.000 2.453 84 G HA2 -0.311 3.649 3.960 0.000 0.000 0.215 84 G HA3 -0.311 3.649 3.960 0.000 0.000 0.215 84 G C 1.189 176.105 174.900 0.027 0.000 1.201 84 G CA 1.002 46.127 45.100 0.041 0.000 0.784 84 G HN 0.608 nan 8.290 nan 0.000 0.545 85 Q N 0.104 119.917 119.800 0.021 0.000 2.152 85 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 85 Q C 2.469 178.479 176.000 0.016 0.000 0.985 85 Q CA 1.898 57.709 55.803 0.014 0.000 0.863 85 Q CB -0.177 28.567 28.738 0.009 0.000 0.904 85 Q HN 0.552 nan 8.270 nan 0.000 0.422 86 K N -0.239 120.174 120.400 0.022 0.000 2.001 86 K HA -0.092 4.228 4.320 0.000 0.000 0.208 86 K C 0.648 177.261 176.600 0.022 0.000 1.048 86 K CA 0.799 57.099 56.287 0.022 0.000 0.932 86 K CB -0.011 32.505 32.500 0.027 0.000 0.715 86 K HN 0.206 nan 8.250 nan 0.000 0.437 87 M N 0.013 119.629 119.600 0.027 0.000 2.202 87 M HA 0.118 4.598 4.480 0.000 0.000 0.316 87 M C 0.909 177.219 176.300 0.017 0.000 1.138 87 M CA 0.036 55.350 55.300 0.023 0.000 1.151 87 M CB 0.847 33.465 32.600 0.029 0.000 1.422 87 M HN 0.154 nan 8.290 nan 0.000 0.471 88 G N 1.175 109.982 108.800 0.012 0.000 3.392 88 G HA2 0.348 4.308 3.960 0.000 0.000 0.247 88 G HA3 0.348 4.308 3.960 0.000 0.000 0.247 88 G C -0.231 174.673 174.900 0.007 0.000 1.161 88 G CA -0.364 44.742 45.100 0.009 0.000 1.739 88 G HN 0.447 nan 8.290 nan 0.000 0.619 89 V N 1.493 121.411 119.914 0.008 0.000 2.322 89 V HA 0.219 4.339 4.120 0.000 0.000 0.258 89 V C 0.440 176.535 176.094 0.001 0.000 1.074 89 V CA -0.289 62.014 62.300 0.005 0.000 0.909 89 V CB 0.279 32.106 31.823 0.007 0.000 1.090 89 V HN 0.361 nan 8.190 nan 0.000 0.486 90 K N 4.447 124.847 120.400 -0.000 0.000 2.210 90 K HA 0.736 5.056 4.320 0.000 0.000 0.236 90 K C -0.859 175.738 176.600 -0.005 0.000 1.016 90 K CA -0.927 55.358 56.287 -0.003 0.000 0.913 90 K CB 2.414 34.913 32.500 -0.002 0.000 1.141 90 K HN 0.388 nan 8.250 nan 0.000 0.462 91 I N 0.727 121.293 120.570 -0.008 0.000 2.499 91 I HA 0.087 4.257 4.170 0.000 0.000 0.288 91 I C 0.004 176.116 176.117 -0.007 0.000 1.048 91 I CA -0.487 60.807 61.300 -0.010 0.000 1.062 91 I CB 2.144 40.134 38.000 -0.016 0.000 1.238 91 I HN 0.545 nan 8.210 nan 0.000 0.426 92 S N 3.032 118.730 115.700 -0.004 0.000 2.580 92 S HA 0.013 4.483 4.470 0.000 0.000 0.266 92 S C 0.700 175.301 174.600 0.003 0.000 1.354 92 S CA -0.048 58.152 58.200 0.001 0.000 1.008 92 S CB 0.678 63.879 63.200 0.003 0.000 0.898 92 S HN 0.611 nan 8.310 nan 0.000 0.555 93 D N 1.348 121.753 120.400 0.008 0.000 2.085 93 D HA -0.088 4.552 4.640 0.000 0.000 0.199 93 D C 1.955 178.267 176.300 0.020 0.000 0.981 93 D CA 1.595 55.604 54.000 0.015 0.000 0.834 93 D CB -0.319 40.493 40.800 0.021 0.000 0.992 93 D HN 0.840 nan 8.370 nan 0.000 0.457 94 E N 1.175 121.386 120.200 0.019 0.000 2.169 94 E HA -0.339 4.011 4.350 0.000 0.000 0.202 94 E C 1.858 178.469 176.600 0.018 0.000 1.016 94 E CA 1.245 57.656 56.400 0.020 0.000 0.817 94 E CB -0.404 29.305 29.700 0.015 0.000 0.736 94 E HN 0.393 nan 8.360 nan 0.000 0.462 95 Q N 0.702 120.509 119.800 0.011 0.000 1.969 95 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 95 Q C 2.517 178.521 176.000 0.006 0.000 0.978 95 Q CA 1.329 57.136 55.803 0.006 0.000 0.830 95 Q CB -0.250 28.488 28.738 0.000 0.000 0.896 95 Q HN 0.340 nan 8.270 nan 0.000 0.431 96 L N 1.223 122.447 121.223 0.001 0.000 2.013 96 L HA -0.287 4.053 4.340 0.000 0.000 0.212 96 L C 1.946 178.827 176.870 0.019 0.000 1.073 96 L CA 1.504 56.341 54.840 -0.005 0.000 0.753 96 L CB -0.364 41.683 42.059 -0.020 0.000 0.890 96 L HN 0.315 nan 8.230 nan 0.000 0.432 97 D N -0.668 119.753 120.400 0.036 0.000 2.160 97 D HA -0.335 4.305 4.640 0.000 0.000 0.189 97 D C 1.927 178.261 176.300 0.057 0.000 1.003 97 D CA 2.090 56.128 54.000 0.062 0.000 0.846 97 D CB -0.216 40.619 40.800 0.059 0.000 0.949 97 D HN 0.510 nan 8.370 nan 0.000 0.446 98 Q N 0.477 120.300 119.800 0.038 0.000 2.045 98 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 98 Q C 2.159 178.181 176.000 0.036 0.000 0.991 98 Q CA 2.019 57.841 55.803 0.033 0.000 0.851 98 Q CB -0.175 28.576 28.738 0.021 0.000 0.911 98 Q HN 0.227 nan 8.270 nan 0.000 0.418 99 A N 0.624 123.461 122.820 0.028 0.000 1.917 99 A HA -0.247 4.073 4.320 0.000 0.000 0.219 99 A C 1.923 179.535 177.584 0.046 0.000 1.182 99 A CA 2.037 54.089 52.037 0.024 0.000 0.633 99 A CB -0.857 18.144 19.000 0.002 0.000 0.819 99 A HN 0.611 nan 8.150 nan 0.000 0.448 100 I N -1.617 118.995 120.570 0.071 0.000 2.193 100 I HA 0.084 4.254 4.170 0.000 0.000 0.240 100 I C 2.495 178.684 176.117 0.120 0.000 1.084 100 I CA 1.339 62.717 61.300 0.131 0.000 1.365 100 I CB -1.221 36.895 38.000 0.193 0.000 1.064 100 I HN 0.124 nan 8.210 nan 0.000 0.410 101 A N 1.323 124.200 122.820 0.095 0.000 2.032 101 A HA -0.207 4.113 4.320 0.000 0.000 0.221 101 A C 1.925 179.542 177.584 0.055 0.000 1.165 101 A CA 2.231 54.311 52.037 0.072 0.000 0.645 101 A CB -1.108 17.926 19.000 0.057 0.000 0.807 101 A HN 0.593 nan 8.150 nan 0.000 0.453 102 N N -0.491 118.240 118.700 0.052 0.000 2.446 102 N HA 0.039 4.779 4.740 0.000 0.000 0.179 102 N C 1.106 176.643 175.510 0.044 0.000 1.054 102 N CA 1.197 54.271 53.050 0.039 0.000 0.905 102 N CB -0.199 38.306 38.487 0.030 0.000 0.973 102 N HN 0.601 nan 8.380 nan 0.000 0.448 103 I N -0.728 119.880 120.570 0.063 0.000 3.462 103 I HA 0.254 4.425 4.170 0.000 0.000 0.290 103 I C 2.042 178.199 176.117 0.066 0.000 1.236 103 I CA 0.063 61.404 61.300 0.069 0.000 1.418 103 I CB -0.432 37.625 38.000 0.095 0.000 1.102 103 I HN -0.085 nan 8.210 nan 0.000 0.441 104 A N 1.828 124.690 122.820 0.070 0.000 1.842 104 A HA -0.319 4.001 4.320 0.000 0.000 0.217 104 A C 2.355 179.958 177.584 0.031 0.000 1.206 104 A CA 2.552 54.617 52.037 0.047 0.000 0.630 104 A CB -0.825 18.205 19.000 0.051 0.000 0.839 104 A HN 0.355 nan 8.150 nan 0.000 0.447 105 K N -0.729 119.689 120.400 0.030 0.000 2.015 105 K HA -0.268 4.052 4.320 0.000 0.000 0.216 105 K C 2.353 178.965 176.600 0.021 0.000 1.052 105 K CA 2.221 58.521 56.287 0.022 0.000 0.937 105 K CB -0.360 32.152 32.500 0.020 0.000 0.719 105 K HN 0.614 nan 8.250 nan 0.000 0.446 106 Q N -0.034 119.782 119.800 0.026 0.000 2.082 106 Q HA -0.221 4.119 4.340 0.000 0.000 0.211 106 Q C 1.233 177.245 176.000 0.021 0.000 1.002 106 Q CA 2.279 58.095 55.803 0.023 0.000 0.868 106 Q CB -0.256 28.498 28.738 0.027 0.000 0.931 106 Q HN 0.515 nan 8.270 nan 0.000 0.414 107 N N 0.359 119.073 118.700 0.024 0.000 2.370 107 N HA 0.008 4.749 4.740 0.000 0.000 0.198 107 N C -0.524 174.995 175.510 0.015 0.000 1.156 107 N CA -0.175 52.887 53.050 0.020 0.000 0.839 107 N CB 0.258 38.760 38.487 0.024 0.000 0.989 107 N HN 0.224 nan 8.380 nan 0.000 0.468 108 N N 0.490 119.198 118.700 0.013 0.000 3.038 108 N HA -0.113 4.627 4.740 0.000 0.000 0.247 108 N C -0.924 174.590 175.510 0.007 0.000 1.106 108 N CA 0.477 53.532 53.050 0.009 0.000 0.672 108 N CB -0.872 37.620 38.487 0.008 0.000 1.022 108 N HN 0.218 nan 8.380 nan 0.000 0.565 109 M N -0.751 118.853 119.600 0.007 0.000 2.803 109 M HA 0.514 4.994 4.480 0.000 0.000 0.283 109 M C 0.518 176.820 176.300 0.003 0.000 1.149 109 M CA -0.459 54.843 55.300 0.003 0.000 0.852 109 M CB 1.698 34.298 32.600 0.001 0.000 1.731 109 M HN 0.207 nan 8.290 nan 0.000 0.483 110 T N -1.262 113.292 114.554 0.000 0.000 2.718 110 T HA 0.372 4.722 4.350 0.000 0.000 0.306 110 T C 0.067 174.768 174.700 0.001 0.000 1.485 110 T CA -0.797 61.304 62.100 0.001 0.000 0.997 110 T CB 0.868 69.733 68.868 -0.006 0.000 1.504 110 T HN 0.660 nan 8.240 nan 0.000 0.497 111 L N 0.905 122.128 121.223 0.001 0.000 1.925 111 L HA -0.077 4.264 4.340 0.000 0.000 0.232 111 L C 1.914 178.774 176.870 -0.018 0.000 1.089 111 L CA 2.698 57.539 54.840 0.001 0.000 0.806 111 L CB -0.519 41.537 42.059 -0.004 0.000 0.899 111 L HN 0.869 nan 8.230 nan 0.000 0.435 112 D N -1.138 119.240 120.400 -0.037 0.000 2.183 112 D HA -0.176 4.464 4.640 0.000 0.000 0.203 112 D C 2.254 178.525 176.300 -0.048 0.000 0.969 112 D CA 0.898 54.862 54.000 -0.060 0.000 0.842 112 D CB -0.041 40.723 40.800 -0.061 0.000 0.957 112 D HN 0.427 nan 8.370 nan 0.000 0.484 113 Q N -0.397 119.381 119.800 -0.037 0.000 2.226 113 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 113 Q C 1.919 177.902 176.000 -0.028 0.000 0.975 113 Q CA 0.734 56.516 55.803 -0.036 0.000 0.866 113 Q CB -0.150 28.568 28.738 -0.033 0.000 0.915 113 Q HN 0.283 nan 8.270 nan 0.000 0.440 114 M N 1.127 120.715 119.600 -0.020 0.000 2.082 114 M HA -0.238 4.242 4.480 0.000 0.000 0.258 114 M C 1.788 178.076 176.300 -0.020 0.000 1.071 114 M CA 1.810 57.098 55.300 -0.020 0.000 1.103 114 M CB -0.143 32.454 32.600 -0.004 0.000 1.307 114 M HN -0.020 nan 8.290 nan 0.000 0.409 115 R N -0.458 120.036 120.500 -0.010 0.000 2.168 115 R HA -0.178 4.162 4.340 0.000 0.000 0.242 115 R C 1.649 177.957 176.300 0.014 0.000 1.123 115 R CA 2.074 58.177 56.100 0.006 0.000 0.928 115 R CB -1.479 28.797 30.300 -0.040 0.000 0.873 115 R HN 0.439 nan 8.270 nan 0.000 0.434 116 S N 0.516 116.216 115.700 -0.000 0.000 2.906 116 S HA 0.112 4.582 4.470 0.000 0.000 0.234 116 S C 0.978 175.610 174.600 0.054 0.000 0.973 116 S CA 0.284 58.493 58.200 0.016 0.000 1.036 116 S CB 0.025 63.203 63.200 -0.037 0.000 0.798 116 S HN 0.276 nan 8.310 nan 0.000 0.498 117 R N -0.349 120.197 120.500 0.077 0.000 2.412 117 R HA 0.370 4.710 4.340 0.000 0.000 0.212 117 R C 1.367 177.744 176.300 0.128 0.000 0.878 117 R CA 0.146 56.339 56.100 0.155 0.000 1.022 117 R CB 0.156 30.494 30.300 0.064 0.000 1.265 117 R HN 0.296 nan 8.270 nan 0.000 0.620 118 L N -0.462 120.778 121.223 0.028 0.000 2.425 118 L HA 0.320 4.660 4.340 0.000 0.000 0.215 118 L C 2.216 179.095 176.870 0.015 0.000 1.065 118 L CA 0.453 55.281 54.840 -0.020 0.000 0.842 118 L CB -0.169 41.818 42.059 -0.121 0.000 1.033 118 L HN 0.102 nan 8.230 nan 0.000 0.474 119 A N -0.135 122.713 122.820 0.047 0.000 2.125 119 A HA -0.256 4.064 4.320 0.000 0.000 0.219 119 A C 1.920 179.570 177.584 0.109 0.000 1.156 119 A CA 1.373 53.452 52.037 0.069 0.000 0.671 119 A CB -0.642 18.400 19.000 0.070 0.000 0.794 119 A HN 0.574 nan 8.150 nan 0.000 0.459 120 Y N -1.266 119.025 120.300 -0.015 0.000 2.485 120 Y HA 0.351 4.901 4.550 0.000 0.000 0.260 120 Y C 0.659 176.552 175.900 -0.012 0.000 1.173 120 Y CA 0.165 58.258 58.100 -0.012 0.000 1.252 120 Y CB 0.428 38.879 38.460 -0.015 0.000 1.123 120 Y HN 0.238 nan 8.280 nan 0.000 0.524 121 D N -0.462 119.857 120.400 -0.134 0.000 2.527 121 D HA 0.247 4.887 4.640 0.000 0.000 0.224 121 D C 1.354 177.594 176.300 -0.100 0.000 1.217 121 D CA 0.870 54.756 54.000 -0.189 0.000 0.819 121 D CB 0.719 41.442 40.800 -0.127 0.000 1.061 121 D HN 0.392 nan 8.370 nan 0.000 0.515 122 G N 0.088 108.854 108.800 -0.058 0.000 2.367 122 G HA2 -0.132 3.829 3.960 0.000 0.000 0.181 122 G HA3 -0.132 3.829 3.960 0.000 0.000 0.181 122 G C -0.037 174.863 174.900 -0.000 0.000 1.000 122 G CA -0.028 45.054 45.100 -0.029 0.000 0.693 122 G HN 0.184 nan 8.290 nan 0.000 0.480 123 L N 0.566 121.795 121.223 0.010 0.000 2.341 123 L HA 0.765 5.106 4.340 0.000 0.000 0.267 123 L C 0.209 177.109 176.870 0.050 0.000 1.022 123 L CA -1.079 53.780 54.840 0.032 0.000 0.844 123 L CB 0.991 43.071 42.059 0.036 0.000 1.436 123 L HN 0.099 nan 8.230 nan 0.000 0.483 124 N N -1.651 117.093 118.700 0.072 0.000 2.815 124 N HA 0.185 4.925 4.740 0.000 0.000 0.315 124 N C 0.273 175.878 175.510 0.158 0.000 1.320 124 N CA -0.609 52.504 53.050 0.104 0.000 0.846 124 N CB 0.341 38.885 38.487 0.096 0.000 1.344 124 N HN 0.550 nan 8.380 nan 0.000 0.593 125 Y N 1.286 121.615 120.300 0.049 0.000 2.163 125 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 125 Y C 1.221 177.186 175.900 0.108 0.000 1.136 125 Y CA 1.897 60.040 58.100 0.072 0.000 1.147 125 Y CB -0.256 38.234 38.460 0.050 0.000 0.987 125 Y HN 0.466 nan 8.280 nan 0.000 0.509 126 N N -1.140 117.577 118.700 0.029 0.000 2.463 126 N HA -0.051 4.689 4.740 0.000 0.000 0.181 126 N C 1.295 176.794 175.510 -0.018 0.000 1.078 126 N CA 1.285 54.296 53.050 -0.066 0.000 0.902 126 N CB -0.291 38.195 38.487 -0.002 0.000 0.970 126 N HN 0.274 nan 8.380 nan 0.000 0.451 127 T N -0.933 113.646 114.554 0.042 0.000 3.113 127 T HA -0.042 4.308 4.350 0.000 0.000 0.263 127 T C 0.862 175.624 174.700 0.104 0.000 1.143 127 T CA 0.736 62.870 62.100 0.058 0.000 1.090 127 T CB -0.052 68.860 68.868 0.072 0.000 0.922 127 T HN 0.283 nan 8.240 nan 0.000 0.521 128 Y N 0.576 120.825 120.300 -0.086 0.000 2.697 128 Y HA 0.369 4.919 4.550 0.000 0.000 0.268 128 Y C 2.365 178.171 175.900 -0.157 0.000 1.092 128 Y CA -0.265 57.779 58.100 -0.093 0.000 1.304 128 Y CB 0.009 38.432 38.460 -0.061 0.000 1.446 128 Y HN -0.143 nan 8.280 nan 0.000 0.491 129 R N 0.737 121.117 120.500 -0.200 0.000 2.127 129 R HA -0.235 4.105 4.340 0.000 0.000 0.228 129 R C 1.747 177.914 176.300 -0.222 0.000 1.125 129 R CA 2.620 58.526 56.100 -0.323 0.000 0.904 129 R CB -0.623 29.319 30.300 -0.598 0.000 0.831 129 R HN 0.290 nan 8.270 nan 0.000 0.431 130 N N 0.310 118.908 118.700 -0.170 0.000 2.192 130 N HA -0.233 4.507 4.740 0.000 0.000 0.188 130 N C 1.557 176.997 175.510 -0.117 0.000 1.013 130 N CA 1.505 54.487 53.050 -0.113 0.000 0.863 130 N CB -0.204 38.238 38.487 -0.075 0.000 0.990 130 N HN 0.427 nan 8.380 nan 0.000 0.430 131 Q N -0.505 119.211 119.800 -0.140 0.000 2.230 131 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 131 Q C 1.583 177.456 176.000 -0.212 0.000 0.963 131 Q CA 0.764 56.478 55.803 -0.148 0.000 0.866 131 Q CB 0.043 28.705 28.738 -0.126 0.000 0.931 131 Q HN 0.299 nan 8.270 nan 0.000 0.452 132 I N 0.235 120.629 120.570 -0.293 0.000 2.339 132 I HA -0.137 4.033 4.170 0.000 0.000 0.245 132 I C 2.421 178.438 176.117 -0.167 0.000 1.096 132 I CA 0.778 61.899 61.300 -0.298 0.000 1.408 132 I CB -0.256 37.507 38.000 -0.395 0.000 1.092 132 I HN 0.080 nan 8.210 nan 0.000 0.423 133 R N 0.671 121.089 120.500 -0.137 0.000 2.133 133 R HA -0.248 4.092 4.340 0.000 0.000 0.247 133 R C 2.189 178.448 176.300 -0.068 0.000 1.151 133 R CA 1.709 57.757 56.100 -0.086 0.000 0.971 133 R CB -0.129 30.128 30.300 -0.073 0.000 0.866 133 R HN 0.326 nan 8.270 nan 0.000 0.447 134 K N 0.179 120.535 120.400 -0.075 0.000 2.032 134 K HA -0.174 4.146 4.320 0.000 0.000 0.209 134 K C 2.051 178.624 176.600 -0.046 0.000 1.048 134 K CA 1.919 58.175 56.287 -0.052 0.000 0.927 134 K CB -0.106 32.362 32.500 -0.053 0.000 0.712 134 K HN 0.358 nan 8.250 nan 0.000 0.441 135 E N 0.501 120.661 120.200 -0.066 0.000 2.058 135 E HA -0.205 4.145 4.350 0.000 0.000 0.194 135 E C 2.104 178.682 176.600 -0.036 0.000 0.997 135 E CA 1.443 57.811 56.400 -0.052 0.000 0.801 135 E CB -0.086 29.569 29.700 -0.076 0.000 0.746 135 E HN 0.290 nan 8.360 nan 0.000 0.450 136 M N 0.253 119.825 119.600 -0.047 0.000 2.077 136 M HA -0.141 4.340 4.480 0.000 0.000 0.261 136 M C 2.547 178.836 176.300 -0.020 0.000 1.070 136 M CA 1.250 56.530 55.300 -0.033 0.000 1.125 136 M CB -0.439 32.137 32.600 -0.039 0.000 1.339 136 M HN 0.185 nan 8.290 nan 0.000 0.409 137 I N -1.319 119.240 120.570 -0.018 0.000 2.493 137 I HA -0.146 4.024 4.170 0.000 0.000 0.254 137 I C 1.938 178.059 176.117 0.006 0.000 1.160 137 I CA 1.556 62.852 61.300 -0.007 0.000 1.445 137 I CB -0.643 37.354 38.000 -0.006 0.000 1.086 137 I HN 0.195 nan 8.210 nan 0.000 0.433 138 I N 0.542 121.118 120.570 0.009 0.000 2.163 138 I HA -0.243 3.927 4.170 0.000 0.000 0.240 138 I C 2.650 178.784 176.117 0.028 0.000 1.081 138 I CA 1.520 62.839 61.300 0.031 0.000 1.353 138 I CB -0.441 37.577 38.000 0.030 0.000 1.054 138 I HN 0.251 nan 8.210 nan 0.000 0.407 139 S N 0.188 115.896 115.700 0.013 0.000 2.365 139 S HA -0.239 4.231 4.470 0.000 0.000 0.225 139 S C 1.838 176.437 174.600 -0.003 0.000 1.039 139 S CA 1.408 59.615 58.200 0.012 0.000 1.033 139 S CB -0.315 62.887 63.200 0.003 0.000 0.887 139 S HN 0.375 nan 8.310 nan 0.000 0.447 140 E N 0.364 120.558 120.200 -0.010 0.000 2.012 140 E HA -0.180 4.170 4.350 0.000 0.000 0.211 140 E C 2.292 178.865 176.600 -0.045 0.000 1.029 140 E CA 1.912 58.300 56.400 -0.021 0.000 0.867 140 E CB -0.703 28.989 29.700 -0.014 0.000 0.790 140 E HN 0.514 nan 8.360 nan 0.000 0.482 141 V N -0.147 119.749 119.914 -0.030 0.000 3.140 141 V HA -0.173 3.947 4.120 0.000 0.000 0.269 141 V C 2.123 178.114 176.094 -0.172 0.000 1.149 141 V CA 2.073 64.344 62.300 -0.047 0.000 1.162 141 V CB -0.577 31.268 31.823 0.037 0.000 0.756 141 V HN 0.210 nan 8.190 nan 0.000 0.523 142 R N 0.352 120.744 120.500 -0.179 0.000 2.090 142 R HA 0.032 4.372 4.340 0.000 0.000 0.219 142 R C 2.055 178.069 176.300 -0.476 0.000 1.100 142 R CA 1.419 57.286 56.100 -0.388 0.000 0.991 142 R CB -0.138 30.123 30.300 -0.065 0.000 0.893 142 R HN 0.716 nan 8.270 nan 0.000 0.443 143 N N 0.403 118.992 118.700 -0.185 0.000 2.124 143 N HA -0.136 4.604 4.740 0.000 0.000 0.189 143 N C 1.448 176.874 175.510 -0.141 0.000 1.050 143 N CA 1.063 54.089 53.050 -0.040 0.000 0.848 143 N CB -0.402 38.144 38.487 0.098 0.000 1.027 143 N HN 0.241 nan 8.380 nan 0.000 0.435 144 N N 0.663 119.297 118.700 -0.110 0.000 2.228 144 N HA -0.279 4.461 4.740 0.000 0.000 0.199 144 N C 1.050 176.445 175.510 -0.191 0.000 0.985 144 N CA 1.287 54.270 53.050 -0.112 0.000 0.909 144 N CB 0.125 38.561 38.487 -0.085 0.000 1.020 144 N HN 0.321 nan 8.380 nan 0.000 0.472 145 E N -0.135 119.840 120.200 -0.375 0.000 2.166 145 E HA -0.052 4.298 4.350 0.000 0.000 0.192 145 E C 2.057 178.291 176.600 -0.610 0.000 0.967 145 E CA 0.706 56.795 56.400 -0.518 0.000 0.840 145 E CB 0.148 29.358 29.700 -0.816 0.000 0.795 145 E HN 0.480 nan 8.360 nan 0.000 0.470 146 V N -0.771 118.719 119.914 -0.707 0.000 3.129 146 V HA 0.095 4.215 4.120 0.000 0.000 0.259 146 V C 2.212 178.102 176.094 -0.340 0.000 1.116 146 V CA 0.543 62.495 62.300 -0.581 0.000 1.127 146 V CB -0.124 31.218 31.823 -0.801 0.000 0.742 146 V HN -0.032 nan 8.190 nan 0.000 0.474 147 R N 1.805 122.188 120.500 -0.195 0.000 2.088 147 R HA -0.023 4.317 4.340 0.000 0.000 0.232 147 R C 2.351 178.619 176.300 -0.054 0.000 1.136 147 R CA 1.976 58.057 56.100 -0.030 0.000 0.926 147 R CB -0.716 29.590 30.300 0.009 0.000 0.837 147 R HN 0.497 nan 8.270 nan 0.000 0.429 148 R N 0.139 120.592 120.500 -0.079 0.000 2.397 148 R HA -0.098 4.243 4.340 0.000 0.000 0.213 148 R C 1.846 178.118 176.300 -0.046 0.000 1.102 148 R CA 0.711 56.781 56.100 -0.051 0.000 1.040 148 R CB -0.096 30.175 30.300 -0.049 0.000 0.844 148 R HN 0.135 nan 8.270 nan 0.000 0.478 149 R N 0.486 120.943 120.500 -0.072 0.000 2.279 149 R HA 0.166 4.506 4.340 0.000 0.000 0.195 149 R C 0.517 176.794 176.300 -0.038 0.000 0.905 149 R CA -0.003 56.064 56.100 -0.055 0.000 1.044 149 R CB 0.515 30.759 30.300 -0.092 0.000 1.056 149 R HN 0.096 nan 8.270 nan 0.000 0.535 150 I N 0.419 120.967 120.570 -0.037 0.000 2.396 150 I HA 0.397 4.567 4.170 0.000 0.000 0.292 150 I C -0.756 175.363 176.117 0.004 0.000 0.999 150 I CA -0.493 60.798 61.300 -0.015 0.000 1.310 150 I CB 1.843 39.843 38.000 -0.000 0.000 1.404 150 I HN -0.083 nan 8.210 nan 0.000 0.496 151 T N 4.995 119.554 114.554 0.008 0.000 3.050 151 T HA 0.543 4.893 4.350 0.000 0.000 0.310 151 T C -0.426 174.290 174.700 0.026 0.000 0.978 151 T CA -0.716 61.398 62.100 0.022 0.000 1.013 151 T CB 1.076 69.957 68.868 0.021 0.000 1.000 151 T HN 0.556 nan 8.240 nan 0.000 0.447 152 I N 2.452 123.048 120.570 0.043 0.000 2.342 152 I HA 0.493 4.663 4.170 0.000 0.000 0.291 152 I C -0.273 175.889 176.117 0.075 0.000 1.010 152 I CA -1.076 60.257 61.300 0.054 0.000 1.308 152 I CB 0.684 38.726 38.000 0.070 0.000 1.400 152 I HN 0.653 nan 8.210 nan 0.000 0.488 153 L N 7.743 129.000 121.223 0.056 0.000 2.307 153 L HA 0.330 4.670 4.340 0.000 0.000 0.282 153 L C -1.219 175.685 176.870 0.056 0.000 1.051 153 L CA -1.478 53.392 54.840 0.050 0.000 0.804 153 L CB 1.337 43.416 42.059 0.034 0.000 1.197 153 L HN 0.289 nan 8.230 nan 0.000 0.431 154 P HA -0.284 nan 4.420 nan 0.000 0.218 154 P C 1.350 178.673 177.300 0.038 0.000 1.154 154 P CA 1.116 64.241 63.100 0.043 0.000 0.872 154 P CB 0.079 31.794 31.700 0.026 0.000 0.790 155 Q N 0.603 120.422 119.800 0.031 0.000 2.045 155 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 155 Q C 1.917 177.935 176.000 0.030 0.000 0.991 155 Q CA 2.126 57.944 55.803 0.026 0.000 0.851 155 Q CB -0.657 28.094 28.738 0.021 0.000 0.911 155 Q HN 0.357 nan 8.270 nan 0.000 0.418 156 E N -0.351 119.869 120.200 0.035 0.000 2.033 156 E HA -0.181 4.169 4.350 0.000 0.000 0.199 156 E C 2.242 178.869 176.600 0.045 0.000 1.011 156 E CA 1.806 58.227 56.400 0.035 0.000 0.815 156 E CB -0.148 29.572 29.700 0.034 0.000 0.755 156 E HN 0.215 nan 8.360 nan 0.000 0.451 157 V N 1.324 121.278 119.914 0.067 0.000 2.255 157 V HA -0.297 3.824 4.120 0.000 0.000 0.247 157 V C 2.402 178.532 176.094 0.060 0.000 1.051 157 V CA 2.229 64.583 62.300 0.090 0.000 1.018 157 V CB -0.606 31.297 31.823 0.132 0.000 0.641 157 V HN 0.241 nan 8.190 nan 0.000 0.445 158 E N 0.912 121.139 120.200 0.044 0.000 2.012 158 E HA -0.197 4.153 4.350 0.000 0.000 0.197 158 E C 2.321 178.937 176.600 0.027 0.000 1.007 158 E CA 2.138 58.556 56.400 0.030 0.000 0.816 158 E CB -0.683 29.031 29.700 0.022 0.000 0.762 158 E HN 0.528 nan 8.360 nan 0.000 0.451 159 S N 0.262 115.977 115.700 0.026 0.000 2.368 159 S HA -0.239 4.231 4.470 0.000 0.000 0.226 159 S C 1.883 176.496 174.600 0.022 0.000 1.044 159 S CA 1.476 59.689 58.200 0.021 0.000 1.062 159 S CB -0.719 62.493 63.200 0.020 0.000 0.931 159 S HN 0.352 nan 8.310 nan 0.000 0.440 160 L N 1.742 122.981 121.223 0.027 0.000 2.012 160 L HA -0.064 4.276 4.340 0.000 0.000 0.210 160 L C 2.436 179.322 176.870 0.027 0.000 1.073 160 L CA 2.003 56.858 54.840 0.026 0.000 0.748 160 L CB -1.006 41.071 42.059 0.030 0.000 0.891 160 L HN 0.272 nan 8.230 nan 0.000 0.431 161 A N -1.255 121.585 122.820 0.033 0.000 1.940 161 A HA -0.276 4.045 4.320 0.000 0.000 0.219 161 A C 2.296 179.893 177.584 0.022 0.000 1.176 161 A CA 1.831 53.886 52.037 0.030 0.000 0.631 161 A CB -0.737 18.283 19.000 0.033 0.000 0.814 161 A HN 0.637 nan 8.150 nan 0.000 0.446 162 Q N -0.483 119.329 119.800 0.020 0.000 2.167 162 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 162 Q C 2.107 178.116 176.000 0.014 0.000 0.970 162 Q CA 2.044 57.856 55.803 0.015 0.000 0.855 162 Q CB -0.135 28.611 28.738 0.014 0.000 0.911 162 Q HN 0.871 nan 8.270 nan 0.000 0.438 163 Q N -0.554 119.256 119.800 0.016 0.000 2.123 163 Q HA -0.043 4.298 4.340 0.000 0.000 0.196 163 Q C 1.987 177.996 176.000 0.015 0.000 0.958 163 Q CA 0.996 56.808 55.803 0.014 0.000 0.841 163 Q CB 0.067 28.813 28.738 0.014 0.000 0.915 163 Q HN 0.223 nan 8.270 nan 0.000 0.455 164 V N 0.557 120.481 119.914 0.017 0.000 2.867 164 V HA -0.134 3.986 4.120 0.000 0.000 0.260 164 V C 1.761 177.864 176.094 0.016 0.000 1.099 164 V CA 2.026 64.336 62.300 0.017 0.000 1.122 164 V CB -0.605 31.230 31.823 0.020 0.000 0.708 164 V HN 0.596 nan 8.190 nan 0.000 0.490 165 G N -0.138 108.671 108.800 0.015 0.000 2.394 165 G HA2 -0.237 3.724 3.960 0.000 0.000 0.214 165 G HA3 -0.237 3.724 3.960 0.000 0.000 0.214 165 G C 1.380 176.288 174.900 0.012 0.000 1.176 165 G CA 0.718 45.826 45.100 0.013 0.000 0.786 165 G HN 0.551 nan 8.290 nan 0.000 0.533 166 N N 0.759 119.466 118.700 0.012 0.000 2.205 166 N HA -0.102 4.639 4.740 0.000 0.000 0.186 166 N C 2.284 177.801 175.510 0.011 0.000 1.015 166 N CA 0.957 54.013 53.050 0.010 0.000 0.862 166 N CB -0.224 38.269 38.487 0.009 0.000 0.986 166 N HN 0.513 nan 8.380 nan 0.000 0.429 167 Q N 0.242 120.049 119.800 0.012 0.000 2.389 167 Q HA 0.080 4.420 4.340 0.000 0.000 0.204 167 Q C -0.130 175.879 176.000 0.015 0.000 0.944 167 Q CA -0.170 55.641 55.803 0.013 0.000 0.908 167 Q CB -0.078 28.668 28.738 0.014 0.000 1.002 167 Q HN 0.235 nan 8.270 nan 0.000 0.493 168 N N 3.164 121.873 118.700 0.015 0.000 2.195 168 N HA -0.113 4.627 4.740 0.000 0.000 0.280 168 N C -1.175 174.346 175.510 0.018 0.000 1.236 168 N CA 0.891 53.951 53.050 0.016 0.000 1.151 168 N CB -0.289 38.207 38.487 0.015 0.000 1.466 168 N HN 0.153 nan 8.380 nan 0.000 0.485 169 D N 0.169 120.581 120.400 0.020 0.000 2.456 169 D HA 0.290 4.930 4.640 0.000 0.000 0.287 169 D C 0.773 177.088 176.300 0.025 0.000 1.186 169 D CA -0.385 53.629 54.000 0.024 0.000 0.916 169 D CB 0.790 41.604 40.800 0.023 0.000 1.029 169 D HN 0.277 nan 8.370 nan 0.000 0.498 170 A N 1.044 123.878 122.820 0.023 0.000 2.172 170 A HA 0.060 4.380 4.320 0.000 0.000 0.215 170 A C 1.257 178.856 177.584 0.025 0.000 1.610 170 A CA 0.389 52.439 52.037 0.021 0.000 0.606 170 A CB -0.256 18.755 19.000 0.017 0.000 1.182 170 A HN 0.330 nan 8.150 nan 0.000 0.499 171 S N 0.058 115.772 115.700 0.024 0.000 2.738 171 S HA 0.298 4.768 4.470 0.000 0.000 0.227 171 S C -0.400 174.222 174.600 0.037 0.000 1.311 171 S CA -0.169 58.048 58.200 0.028 0.000 1.249 171 S CB -0.722 62.490 63.200 0.020 0.000 1.030 171 S HN 0.257 nan 8.310 nan 0.000 0.512 172 T N 3.681 118.262 114.554 0.046 0.000 2.978 172 T HA 0.119 4.469 4.350 0.000 0.000 0.278 172 T C 0.240 175.000 174.700 0.101 0.000 0.945 172 T CA -0.143 61.994 62.100 0.062 0.000 1.070 172 T CB -0.097 68.803 68.868 0.053 0.000 0.948 172 T HN 0.471 nan 8.240 nan 0.000 0.617 173 E N 2.142 122.413 120.200 0.118 0.000 2.653 173 E HA -0.017 4.333 4.350 0.000 0.000 0.264 173 E C -0.372 176.463 176.600 0.392 0.000 0.949 173 E CA 0.384 56.916 56.400 0.220 0.000 0.953 173 E CB 0.424 30.186 29.700 0.104 0.000 0.925 173 E HN 0.373 nan 8.360 nan 0.000 0.475 174 L N 4.443 125.919 121.223 0.421 0.000 2.639 174 L HA 0.268 4.608 4.340 0.000 0.000 0.264 174 L C -1.083 175.717 176.870 -0.118 0.000 0.948 174 L CA -0.524 54.393 54.840 0.129 0.000 0.912 174 L CB 1.543 43.629 42.059 0.045 0.000 1.294 174 L HN 0.280 nan 8.230 nan 0.000 0.412 175 N N 5.395 123.688 118.700 -0.678 0.000 2.524 175 N HA 0.801 5.541 4.740 0.000 0.000 0.283 175 N C -1.185 174.061 175.510 -0.440 0.000 1.142 175 N CA -0.192 52.400 53.050 -0.764 0.000 0.984 175 N CB 1.087 38.703 38.487 -1.450 0.000 1.155 175 N HN 0.795 nan 8.380 nan 0.000 0.467 176 L N -1.424 119.613 121.223 -0.310 0.000 2.775 176 L HA 0.633 4.973 4.340 0.000 0.000 0.263 176 L C -0.915 175.854 176.870 -0.169 0.000 1.017 176 L CA -0.956 53.731 54.840 -0.255 0.000 0.891 176 L CB 1.348 43.256 42.059 -0.251 0.000 1.482 176 L HN 0.261 nan 8.230 nan 0.000 0.410 177 S N -0.666 114.935 115.700 -0.165 0.000 2.745 177 S HA 0.675 5.145 4.470 0.000 0.000 0.292 177 S C -1.164 173.513 174.600 0.128 0.000 1.133 177 S CA -0.491 57.724 58.200 0.026 0.000 0.998 177 S CB 1.099 64.388 63.200 0.148 0.000 1.087 177 S HN 0.781 nan 8.310 nan 0.000 0.551 178 H N 0.236 119.455 119.070 0.247 0.000 2.947 178 H HA 0.532 5.088 4.556 0.000 0.000 0.354 178 H C -1.813 173.667 175.328 0.255 0.000 1.085 178 H CA -0.623 55.556 56.048 0.219 0.000 1.253 178 H CB 0.736 30.551 29.762 0.089 0.000 1.757 178 H HN 0.493 nan 8.280 nan 0.000 0.523 179 I N 5.564 126.404 120.570 0.450 0.000 2.418 179 I HA 0.125 4.295 4.170 0.000 0.000 0.287 179 I C -0.833 175.501 176.117 0.363 0.000 1.008 179 I CA -0.932 60.545 61.300 0.296 0.000 1.104 179 I CB 2.010 40.018 38.000 0.012 0.000 1.264 179 I HN 0.255 nan 8.210 nan 0.000 0.438 180 L N 8.618 130.033 121.223 0.319 0.000 2.287 180 L HA 0.557 4.897 4.340 0.000 0.000 0.287 180 L C -0.715 176.206 176.870 0.086 0.000 1.022 180 L CA -0.076 54.883 54.840 0.199 0.000 0.814 180 L CB 1.062 43.198 42.059 0.128 0.000 1.217 180 L HN 0.393 nan 8.230 nan 0.000 0.420 181 I N 8.267 128.874 120.570 0.061 0.000 2.361 181 I HA 0.316 4.486 4.170 0.000 0.000 0.282 181 I C -2.127 174.033 176.117 0.071 0.000 1.075 181 I CA -1.630 59.705 61.300 0.059 0.000 1.205 181 I CB 1.013 39.033 38.000 0.033 0.000 1.406 181 I HN 0.481 nan 8.210 nan 0.000 0.481 182 P HA 0.340 nan 4.420 nan 0.000 0.282 182 P C -0.739 176.592 177.300 0.051 0.000 1.249 182 P CA -0.259 62.855 63.100 0.023 0.000 0.806 182 P CB 1.686 33.393 31.700 0.013 0.000 0.984 183 L N 3.564 124.813 121.223 0.044 0.000 2.332 183 L HA 0.541 4.881 4.340 0.000 0.000 0.269 183 L C -1.785 175.101 176.870 0.028 0.000 1.016 183 L CA -2.355 52.516 54.840 0.052 0.000 0.809 183 L CB 0.851 42.949 42.059 0.066 0.000 1.280 183 L HN 0.255 nan 8.230 nan 0.000 0.447 184 P HA 0.021 nan 4.420 nan 0.000 0.280 184 P C 0.379 177.687 177.300 0.012 0.000 1.278 184 P CA -0.388 62.723 63.100 0.018 0.000 0.787 184 P CB 0.576 32.287 31.700 0.018 0.000 1.163 185 E N -0.417 119.788 120.200 0.009 0.000 2.028 185 E HA -0.125 4.225 4.350 0.000 0.000 0.191 185 E C -0.045 176.557 176.600 0.004 0.000 0.988 185 E CA 1.007 57.410 56.400 0.005 0.000 0.799 185 E CB 0.001 29.704 29.700 0.005 0.000 0.755 185 E HN 0.293 nan 8.360 nan 0.000 0.447 186 N N 1.644 120.348 118.700 0.007 0.000 2.762 186 N HA 0.244 4.984 4.740 0.000 0.000 0.252 186 N C -2.513 173.004 175.510 0.012 0.000 1.269 186 N CA -0.786 52.269 53.050 0.007 0.000 0.799 186 N CB 1.717 40.207 38.487 0.005 0.000 1.173 186 N HN 0.199 nan 8.380 nan 0.000 0.516 187 P HA 0.292 nan 4.420 nan 0.000 0.281 187 P C 0.264 177.579 177.300 0.025 0.000 1.264 187 P CA -0.215 62.900 63.100 0.024 0.000 0.824 187 P CB 0.835 32.556 31.700 0.036 0.000 1.092 188 T N -2.471 112.098 114.554 0.024 0.000 2.754 188 T HA 0.119 4.469 4.350 0.000 0.000 0.286 188 T C 1.409 176.129 174.700 0.033 0.000 0.997 188 T CA 0.037 62.152 62.100 0.024 0.000 0.982 188 T CB -0.314 68.566 68.868 0.019 0.000 1.027 188 T HN 0.440 nan 8.240 nan 0.000 0.529 189 S N -0.524 115.195 115.700 0.031 0.000 2.507 189 S HA -0.097 4.373 4.470 0.000 0.000 0.235 189 S C 1.126 175.745 174.600 0.031 0.000 0.988 189 S CA 0.604 58.827 58.200 0.038 0.000 0.944 189 S CB -0.537 62.682 63.200 0.033 0.000 0.762 189 S HN 0.695 nan 8.310 nan 0.000 0.526 190 D N 1.912 122.326 120.400 0.024 0.000 2.149 190 D HA -0.045 4.595 4.640 0.000 0.000 0.201 190 D C 2.142 178.454 176.300 0.020 0.000 0.972 190 D CA 1.055 55.065 54.000 0.017 0.000 0.835 190 D CB -0.300 40.507 40.800 0.013 0.000 0.966 190 D HN 0.566 nan 8.370 nan 0.000 0.476 191 Q N 0.091 119.908 119.800 0.028 0.000 2.245 191 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 191 Q C 2.230 178.263 176.000 0.054 0.000 0.955 191 Q CA 0.391 56.215 55.803 0.035 0.000 0.870 191 Q CB 0.519 29.279 28.738 0.036 0.000 0.945 191 Q HN 0.135 nan 8.270 nan 0.000 0.461 192 V N 1.192 121.149 119.914 0.072 0.000 2.302 192 V HA -0.192 3.928 4.120 0.000 0.000 0.243 192 V C 1.467 177.600 176.094 0.065 0.000 1.036 192 V CA 1.579 63.958 62.300 0.132 0.000 1.020 192 V CB -0.474 31.445 31.823 0.160 0.000 0.657 192 V HN 0.318 nan 8.190 nan 0.000 0.453 193 N N 0.297 119.011 118.700 0.023 0.000 2.272 193 N HA -0.157 4.583 4.740 0.000 0.000 0.185 193 N C 1.715 177.180 175.510 -0.075 0.000 1.014 193 N CA 1.045 54.076 53.050 -0.031 0.000 0.870 193 N CB -0.229 38.250 38.487 -0.013 0.000 0.975 193 N HN 0.489 nan 8.380 nan 0.000 0.433 194 E N 0.656 120.826 120.200 -0.050 0.000 2.028 194 E HA -0.005 4.345 4.350 0.000 0.000 0.191 194 E C 2.005 178.541 176.600 -0.107 0.000 0.988 194 E CA 1.079 57.444 56.400 -0.058 0.000 0.799 194 E CB -0.784 28.902 29.700 -0.023 0.000 0.755 194 E HN 0.335 nan 8.360 nan 0.000 0.447 195 A N 1.423 124.180 122.820 -0.106 0.000 1.902 195 A HA -0.235 4.085 4.320 0.000 0.000 0.217 195 A C 2.189 179.476 177.584 -0.495 0.000 1.181 195 A CA 1.830 53.762 52.037 -0.175 0.000 0.623 195 A CB -0.570 18.436 19.000 0.009 0.000 0.818 195 A HN 0.329 nan 8.150 nan 0.000 0.443 196 E N -0.114 119.680 120.200 -0.677 0.000 2.049 196 E HA -0.180 4.170 4.350 0.000 0.000 0.198 196 E C 2.138 178.444 176.600 -0.489 0.000 1.007 196 E CA 1.703 57.534 56.400 -0.948 0.000 0.809 196 E CB -0.081 29.315 29.700 -0.506 0.000 0.749 196 E HN 0.580 nan 8.360 nan 0.000 0.450 197 S N 0.160 115.690 115.700 -0.284 0.000 2.395 197 S HA -0.141 4.329 4.470 0.000 0.000 0.225 197 S C 1.862 176.362 174.600 -0.166 0.000 1.027 197 S CA 0.783 58.876 58.200 -0.178 0.000 0.965 197 S CB -0.167 62.965 63.200 -0.114 0.000 0.812 197 S HN 0.327 nan 8.310 nan 0.000 0.482 198 Q N 1.210 120.902 119.800 -0.179 0.000 2.181 198 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 198 Q C 2.091 177.964 176.000 -0.212 0.000 0.980 198 Q CA 1.406 57.108 55.803 -0.170 0.000 0.862 198 Q CB -0.289 28.355 28.738 -0.157 0.000 0.905 198 Q HN 0.563 nan 8.270 nan 0.000 0.429 199 A N 1.100 123.783 122.820 -0.229 0.000 1.841 199 A HA -0.181 4.139 4.320 0.000 0.000 0.214 199 A C 2.040 179.553 177.584 -0.118 0.000 1.195 199 A CA 1.478 53.407 52.037 -0.181 0.000 0.611 199 A CB -0.519 18.375 19.000 -0.177 0.000 0.835 199 A HN 0.390 nan 8.150 nan 0.000 0.443 200 R N -0.272 120.161 120.500 -0.112 0.000 2.170 200 R HA -0.112 4.228 4.340 0.000 0.000 0.242 200 R C 2.291 178.560 176.300 -0.051 0.000 1.145 200 R CA 1.143 57.205 56.100 -0.064 0.000 0.984 200 R CB -0.472 29.790 30.300 -0.064 0.000 0.869 200 R HN 0.550 nan 8.270 nan 0.000 0.455 201 A N 0.975 123.753 122.820 -0.070 0.000 1.873 201 A HA -0.121 4.199 4.320 0.000 0.000 0.215 201 A C 2.105 179.663 177.584 -0.044 0.000 1.186 201 A CA 1.196 53.201 52.037 -0.053 0.000 0.616 201 A CB -0.372 18.593 19.000 -0.059 0.000 0.823 201 A HN 0.191 nan 8.150 nan 0.000 0.442 202 I N -0.421 120.101 120.570 -0.079 0.000 2.315 202 I HA -0.176 3.995 4.170 0.000 0.000 0.248 202 I C 2.277 178.398 176.117 0.007 0.000 1.117 202 I CA 0.723 61.984 61.300 -0.065 0.000 1.404 202 I CB -0.331 37.574 38.000 -0.158 0.000 1.071 202 I HN 0.125 nan 8.210 nan 0.000 0.419 203 V N 1.184 121.107 119.914 0.014 0.000 2.282 203 V HA -0.325 3.795 4.120 0.000 0.000 0.249 203 V C 2.047 178.169 176.094 0.047 0.000 1.057 203 V CA 2.240 64.573 62.300 0.054 0.000 1.032 203 V CB -0.662 31.178 31.823 0.030 0.000 0.645 203 V HN 0.411 nan 8.190 nan 0.000 0.447 204 D N -0.858 119.554 120.400 0.020 0.000 2.103 204 D HA -0.112 4.528 4.640 0.000 0.000 0.199 204 D C 2.301 178.616 176.300 0.026 0.000 0.978 204 D CA 0.840 54.851 54.000 0.018 0.000 0.829 204 D CB -0.330 40.473 40.800 0.005 0.000 0.981 204 D HN 0.327 nan 8.370 nan 0.000 0.464 205 Q N 0.021 119.835 119.800 0.024 0.000 2.436 205 Q HA 0.104 4.445 4.340 0.000 0.000 0.209 205 Q C 1.868 177.898 176.000 0.051 0.000 0.965 205 Q CA 0.434 56.254 55.803 0.028 0.000 0.910 205 Q CB 0.088 28.837 28.738 0.018 0.000 0.980 205 Q HN 0.240 nan 8.270 nan 0.000 0.491 206 A N 1.018 123.888 122.820 0.085 0.000 1.872 206 A HA -0.144 4.176 4.320 0.000 0.000 0.214 206 A C 1.998 179.646 177.584 0.107 0.000 1.187 206 A CA 0.936 53.070 52.037 0.162 0.000 0.614 206 A CB -0.299 18.889 19.000 0.313 0.000 0.826 206 A HN 0.235 nan 8.150 nan 0.000 0.442 207 R N 0.057 120.597 120.500 0.067 0.000 2.328 207 R HA 0.027 4.367 4.340 0.000 0.000 0.207 207 R C -0.239 176.078 176.300 0.028 0.000 1.056 207 R CA 0.726 56.846 56.100 0.035 0.000 1.016 207 R CB -0.274 30.038 30.300 0.020 0.000 0.872 207 R HN 0.685 nan 8.270 nan 0.000 0.471 212 F N 1.623 121.570 119.950 -0.005 0.000 2.128 212 F HA 0.181 4.709 4.527 0.000 0.000 0.295 212 F C 2.091 177.895 175.800 0.007 0.000 1.100 212 F CA 2.282 60.281 58.000 -0.001 0.000 1.260 212 F CB -0.262 38.728 39.000 -0.016 0.000 1.009 212 F HN 0.501 nan 8.300 nan 0.000 0.476 213 G N -0.036 108.867 108.800 0.172 0.000 2.469 213 G HA2 -0.369 3.592 3.960 0.000 0.000 0.219 213 G HA3 -0.369 3.592 3.960 0.000 0.000 0.219 213 G C 1.765 176.666 174.900 0.000 0.000 1.150 213 G CA 1.159 46.307 45.100 0.080 0.000 0.763 213 G HN 0.354 nan 8.290 nan 0.000 0.561 214 K N -0.181 120.216 120.400 -0.005 0.000 2.057 214 K HA 0.129 4.449 4.320 0.000 0.000 0.206 214 K C 2.486 179.048 176.600 -0.063 0.000 1.050 214 K CA 0.613 56.884 56.287 -0.026 0.000 0.935 214 K CB -0.237 32.257 32.500 -0.011 0.000 0.715 214 K HN 0.329 nan 8.250 nan 0.000 0.439 215 L N 0.416 121.578 121.223 -0.102 0.000 2.362 215 L HA -0.099 4.242 4.340 0.000 0.000 0.219 215 L C 2.385 179.136 176.870 -0.199 0.000 1.134 215 L CA 0.724 55.478 54.840 -0.142 0.000 0.807 215 L CB -0.317 41.630 42.059 -0.188 0.000 0.927 215 L HN 0.266 nan 8.230 nan 0.000 0.447 216 A N 0.576 123.246 122.820 -0.250 0.000 1.854 216 A HA -0.124 4.197 4.320 0.000 0.000 0.214 216 A C 2.163 179.702 177.584 -0.074 0.000 1.192 216 A CA 1.219 53.140 52.037 -0.194 0.000 0.611 216 A CB -0.524 18.398 19.000 -0.129 0.000 0.832 216 A HN 0.307 nan 8.150 nan 0.000 0.442 217 I N 0.137 120.671 120.570 -0.060 0.000 2.335 217 I HA -0.256 3.914 4.170 0.000 0.000 0.251 217 I C 2.539 178.615 176.117 -0.068 0.000 1.129 217 I CA 1.118 62.391 61.300 -0.046 0.000 1.402 217 I CB -0.170 37.808 38.000 -0.037 0.000 1.069 217 I HN 0.320 nan 8.210 nan 0.000 0.424 218 A N -1.421 121.344 122.820 -0.090 0.000 2.235 218 A HA -0.032 4.288 4.320 0.000 0.000 0.208 218 A C 1.486 178.893 177.584 -0.294 0.000 1.172 218 A CA 1.160 53.098 52.037 -0.166 0.000 0.786 218 A CB -0.612 18.302 19.000 -0.142 0.000 0.804 218 A HN 0.575 nan 8.150 nan 0.000 0.479 219 H N -3.237 115.789 119.070 -0.074 0.000 2.040 219 H HA 0.154 4.710 4.556 0.000 0.000 0.152 219 H C 0.757 176.060 175.328 -0.041 0.000 0.955 219 H CA 0.369 56.381 56.048 -0.061 0.000 0.849 219 H CB 0.073 29.787 29.762 -0.079 0.000 0.800 219 H HN 0.323 nan 8.280 nan 0.000 0.375 220 S N 0.576 116.329 115.700 0.087 0.000 2.561 220 S HA 0.216 4.686 4.470 0.000 0.000 0.294 220 S C 0.841 175.469 174.600 0.046 0.000 1.294 220 S CA 0.515 58.758 58.200 0.071 0.000 1.055 220 S CB 0.506 63.744 63.200 0.063 0.000 0.819 220 S HN 0.471 nan 8.310 nan 0.000 0.503 221 A N 3.385 126.231 122.820 0.043 0.000 2.631 221 A HA 0.356 4.676 4.320 0.000 0.000 0.294 221 A C -0.197 177.385 177.584 -0.002 0.000 1.156 221 A CA -0.496 51.553 52.037 0.020 0.000 0.963 221 A CB -0.113 18.904 19.000 0.027 0.000 1.202 221 A HN 0.839 nan 8.150 nan 0.000 0.523 222 D N -1.781 118.605 120.400 -0.023 0.000 2.440 222 D HA 0.273 4.913 4.640 0.000 0.000 0.258 222 D C 0.833 177.114 176.300 -0.033 0.000 1.092 222 D CA -0.638 53.331 54.000 -0.052 0.000 1.016 222 D CB 0.390 41.102 40.800 -0.147 0.000 1.141 222 D HN 0.033 nan 8.370 nan 0.000 0.552 223 Q N -1.232 118.550 119.800 -0.030 0.000 2.135 223 Q HA -0.129 4.212 4.340 0.000 0.000 0.204 223 Q C 0.396 176.389 176.000 -0.012 0.000 0.981 223 Q CA 1.033 56.827 55.803 -0.015 0.000 0.856 223 Q CB 0.008 28.740 28.738 -0.010 0.000 0.902 223 Q HN 0.426 nan 8.270 nan 0.000 0.425 224 Q N -0.887 118.902 119.800 -0.019 0.000 2.894 224 Q HA 0.248 4.588 4.340 0.000 0.000 0.358 224 Q C 0.237 176.240 176.000 0.004 0.000 1.155 224 Q CA 0.019 55.820 55.803 -0.004 0.000 0.960 224 Q CB 0.794 29.532 28.738 0.001 0.000 1.428 224 Q HN 0.278 nan 8.270 nan 0.000 0.437 225 A N -0.099 122.721 122.820 0.000 0.000 1.944 225 A HA 0.106 4.426 4.320 0.000 0.000 0.207 225 A C 1.703 179.288 177.584 0.002 0.000 1.265 225 A CA 0.210 52.251 52.037 0.006 0.000 0.712 225 A CB 0.002 19.003 19.000 0.002 0.000 0.915 225 A HN 0.438 nan 8.150 nan 0.000 0.470 226 L N -0.053 121.169 121.223 -0.002 0.000 2.395 226 L HA 0.014 4.354 4.340 0.000 0.000 0.218 226 L C 1.704 178.574 176.870 0.001 0.000 1.130 226 L CA 0.829 55.666 54.840 -0.005 0.000 0.826 226 L CB -0.485 41.570 42.059 -0.007 0.000 0.941 226 L HN 0.319 nan 8.230 nan 0.000 0.451 227 N N 0.552 119.256 118.700 0.007 0.000 2.449 227 N HA 0.047 4.787 4.740 0.000 0.000 0.191 227 N C 1.016 176.540 175.510 0.022 0.000 1.161 227 N CA 0.786 53.844 53.050 0.014 0.000 0.863 227 N CB 0.345 38.841 38.487 0.015 0.000 0.980 227 N HN 0.314 nan 8.380 nan 0.000 0.458 228 G N -1.309 107.505 108.800 0.023 0.000 2.140 228 G HA2 -0.121 3.839 3.960 0.000 0.000 0.211 228 G HA3 -0.121 3.839 3.960 0.000 0.000 0.211 228 G C 0.824 175.770 174.900 0.076 0.000 1.013 228 G CA 0.090 45.211 45.100 0.035 0.000 0.705 228 G HN 0.776 nan 8.290 nan 0.000 0.508 229 G N -1.234 107.614 108.800 0.080 0.000 2.196 229 G HA2 -0.315 3.646 3.960 0.000 0.000 0.268 229 G HA3 -0.315 3.646 3.960 0.000 0.000 0.268 229 G C 0.428 175.412 174.900 0.140 0.000 0.975 229 G CA 1.121 46.313 45.100 0.153 0.000 0.648 229 G HN 1.292 nan 8.290 nan 0.000 0.538 230 Q N 0.088 119.936 119.800 0.080 0.000 2.325 230 Q HA 0.424 4.764 4.340 0.000 0.000 0.256 230 Q C 1.603 177.620 176.000 0.028 0.000 1.142 230 Q CA -0.259 55.569 55.803 0.041 0.000 0.902 230 Q CB 0.424 29.176 28.738 0.023 0.000 1.350 230 Q HN 0.310 nan 8.270 nan 0.000 0.449 231 M N 0.952 120.564 119.600 0.019 0.000 2.287 231 M HA 0.126 4.606 4.480 0.000 0.000 0.266 231 M C 0.965 177.269 176.300 0.007 0.000 1.079 231 M CA 1.013 56.323 55.300 0.017 0.000 1.146 231 M CB -0.744 31.869 32.600 0.020 0.000 1.374 231 M HN 0.817 nan 8.290 nan 0.000 0.435 232 G N -0.716 108.065 108.800 -0.032 0.000 2.525 232 G HA2 -0.145 3.815 3.960 0.000 0.000 0.685 232 G HA3 -0.145 3.815 3.960 0.000 0.000 0.685 232 G C -1.488 173.392 174.900 -0.033 0.000 1.290 232 G CA -0.929 44.161 45.100 -0.016 0.000 0.915 232 G HN 0.371 nan 8.290 nan 0.000 0.548 233 W N 0.179 121.480 121.300 0.002 0.000 2.170 233 W HA 0.481 5.141 4.660 0.000 0.000 0.342 233 W C 0.964 177.483 176.519 0.001 0.000 1.294 233 W CA 1.611 58.954 57.345 -0.002 0.000 1.246 233 W CB 1.313 30.773 29.460 -0.001 0.000 1.156 233 W HN 1.395 nan 8.180 nan 0.000 0.572 234 G N 2.284 111.271 108.800 0.312 0.000 2.498 234 G HA2 0.329 4.289 3.960 0.000 0.000 0.301 234 G HA3 0.329 4.289 3.960 0.000 0.000 0.301 234 G C -1.440 173.552 174.900 0.154 0.000 1.577 234 G CA -1.407 43.804 45.100 0.185 0.000 0.868 234 G HN 0.408 nan 8.290 nan 0.000 0.599 235 R N 0.409 120.979 120.500 0.116 0.000 2.756 235 R HA 0.169 4.509 4.340 0.000 0.000 0.264 235 R C 1.640 177.985 176.300 0.076 0.000 1.026 235 R CA -0.156 55.998 56.100 0.091 0.000 1.121 235 R CB 0.703 31.041 30.300 0.062 0.000 0.999 235 R HN 0.504 nan 8.270 nan 0.000 0.449 236 I N 1.858 122.468 120.570 0.067 0.000 2.614 236 I HA -0.262 3.909 4.170 0.000 0.000 0.258 236 I C 1.509 177.659 176.117 0.055 0.000 1.189 236 I CA 1.561 62.895 61.300 0.056 0.000 1.462 236 I CB 0.035 38.063 38.000 0.047 0.000 1.092 236 I HN 0.624 nan 8.210 nan 0.000 0.442 237 Q N -0.011 119.818 119.800 0.049 0.000 2.049 237 Q HA -0.206 4.134 4.340 0.000 0.000 0.198 237 Q C 1.925 177.953 176.000 0.047 0.000 0.971 237 Q CA 1.628 57.456 55.803 0.042 0.000 0.833 237 Q CB -0.246 28.512 28.738 0.034 0.000 0.896 237 Q HN 0.540 nan 8.270 nan 0.000 0.434 238 E N 0.567 120.798 120.200 0.052 0.000 2.401 238 E HA -0.066 4.284 4.350 0.000 0.000 0.199 238 E C -0.033 176.609 176.600 0.070 0.000 1.023 238 E CA 0.061 56.494 56.400 0.055 0.000 0.859 238 E CB -0.018 29.716 29.700 0.056 0.000 0.780 238 E HN 0.269 nan 8.360 nan 0.000 0.523 239 L N 1.921 123.195 121.223 0.084 0.000 2.461 239 L HA 0.108 4.448 4.340 0.000 0.000 0.272 239 L C -2.004 174.944 176.870 0.129 0.000 1.197 239 L CA -1.954 52.965 54.840 0.132 0.000 0.836 239 L CB -0.218 41.931 42.059 0.149 0.000 1.105 239 L HN -0.216 nan 8.230 nan 0.000 0.477 240 P HA -0.081 nan 4.420 nan 0.000 0.258 240 P C 0.892 178.184 177.300 -0.013 0.000 1.172 240 P CA 0.452 63.577 63.100 0.042 0.000 0.762 240 P CB 0.662 32.344 31.700 -0.030 0.000 0.764 241 G N 4.177 112.955 108.800 -0.038 0.000 2.597 241 G HA2 -0.345 3.615 3.960 0.000 0.000 0.222 241 G HA3 -0.345 3.615 3.960 0.000 0.000 0.222 241 G C 1.206 176.066 174.900 -0.066 0.000 1.135 241 G CA 1.410 46.488 45.100 -0.036 0.000 0.759 241 G HN 0.661 nan 8.290 nan 0.000 0.595 242 I N -3.020 117.443 120.570 -0.179 0.000 2.493 242 I HA 0.084 4.255 4.170 0.000 0.000 0.254 242 I C 2.201 178.216 176.117 -0.170 0.000 1.160 242 I CA 1.090 62.255 61.300 -0.225 0.000 1.445 242 I CB -0.430 37.356 38.000 -0.358 0.000 1.086 242 I HN 0.018 nan 8.210 nan 0.000 0.433 243 F N 1.851 121.765 119.950 -0.060 0.000 2.149 243 F HA 0.232 4.759 4.527 0.000 0.000 0.294 243 F C 2.736 178.514 175.800 -0.037 0.000 1.095 243 F CA 0.775 58.740 58.000 -0.058 0.000 1.276 243 F CB -1.344 37.617 39.000 -0.066 0.000 1.023 243 F HN 0.128 nan 8.300 nan 0.000 0.480 244 A N -0.282 122.638 122.820 0.166 0.000 2.032 244 A HA -0.254 4.067 4.320 0.000 0.000 0.221 244 A C 2.081 179.699 177.584 0.056 0.000 1.165 244 A CA 1.684 53.774 52.037 0.088 0.000 0.645 244 A CB -0.875 18.163 19.000 0.063 0.000 0.807 244 A HN 0.512 nan 8.150 nan 0.000 0.453 245 Q N -1.348 118.479 119.800 0.044 0.000 2.291 245 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 245 Q C 1.938 177.959 176.000 0.035 0.000 0.970 245 Q CA 1.146 56.965 55.803 0.027 0.000 0.876 245 Q CB -0.160 28.582 28.738 0.007 0.000 0.935 245 Q HN 0.703 nan 8.270 nan 0.000 0.455 246 A N -0.463 122.391 122.820 0.056 0.000 2.324 246 A HA 0.186 4.506 4.320 0.000 0.000 0.220 246 A C 1.568 179.173 177.584 0.035 0.000 1.209 246 A CA -0.138 51.929 52.037 0.050 0.000 0.918 246 A CB 0.294 19.337 19.000 0.071 0.000 0.959 246 A HN 0.192 nan 8.150 nan 0.000 0.507 247 L N 0.565 121.811 121.223 0.038 0.000 2.446 247 L HA -0.034 4.306 4.340 0.000 0.000 0.219 247 L C 2.637 179.514 176.870 0.011 0.000 1.116 247 L CA 1.035 55.881 54.840 0.010 0.000 0.844 247 L CB -0.299 41.761 42.059 0.002 0.000 0.970 247 L HN 0.539 nan 8.230 nan 0.000 0.457 248 S N -0.427 115.285 115.700 0.021 0.000 2.387 248 S HA -0.200 4.270 4.470 0.000 0.000 0.230 248 S C 1.645 176.252 174.600 0.013 0.000 1.035 248 S CA 1.755 59.966 58.200 0.018 0.000 1.014 248 S CB -0.973 62.238 63.200 0.020 0.000 0.836 248 S HN 0.541 nan 8.310 nan 0.000 0.466 249 T N -0.945 113.615 114.554 0.010 0.000 3.260 249 T HA 0.768 5.119 4.350 0.000 0.000 0.254 249 T C -0.132 174.568 174.700 -0.000 0.000 0.951 249 T CA -0.116 61.988 62.100 0.006 0.000 0.918 249 T CB -0.095 68.778 68.868 0.008 0.000 1.098 249 T HN 0.669 nan 8.240 nan 0.000 0.563 250 A N 1.442 124.259 122.820 -0.005 0.000 2.594 250 A HA 0.871 5.192 4.320 0.000 0.000 0.291 250 A C -1.020 176.553 177.584 -0.019 0.000 1.105 250 A CA -1.266 50.761 52.037 -0.017 0.000 0.694 250 A CB 1.801 20.784 19.000 -0.029 0.000 1.291 250 A HN 0.584 nan 8.150 nan 0.000 0.410 251 K N 0.222 120.606 120.400 -0.027 0.000 2.499 251 K HA 0.555 4.875 4.320 0.000 0.000 0.277 251 K C -0.596 175.979 176.600 -0.042 0.000 1.025 251 K CA -1.072 55.201 56.287 -0.024 0.000 0.900 251 K CB 1.163 33.658 32.500 -0.009 0.000 1.494 251 K HN 0.671 nan 8.250 nan 0.000 0.442 252 K N 0.273 120.651 120.400 -0.036 0.000 2.464 252 K HA -0.200 4.120 4.320 0.000 0.000 0.265 252 K C 0.686 177.251 176.600 -0.059 0.000 1.055 252 K CA 2.106 58.362 56.287 -0.051 0.000 1.161 252 K CB -0.770 31.716 32.500 -0.025 0.000 0.804 252 K HN 0.869 nan 8.250 nan 0.000 0.486 253 G N 3.200 111.948 108.800 -0.087 0.000 2.284 253 G HA2 -0.239 3.721 3.960 0.000 0.000 0.230 253 G HA3 -0.239 3.721 3.960 0.000 0.000 0.230 253 G C -0.137 174.703 174.900 -0.099 0.000 1.021 253 G CA 0.172 45.221 45.100 -0.085 0.000 0.619 253 G HN 0.768 nan 8.290 nan 0.000 0.510 254 D N 0.488 120.832 120.400 -0.092 0.000 2.443 254 D HA 0.359 4.999 4.640 0.000 0.000 0.234 254 D C 0.559 176.779 176.300 -0.134 0.000 1.172 254 D CA 0.704 54.650 54.000 -0.089 0.000 0.878 254 D CB 0.732 41.490 40.800 -0.071 0.000 1.204 254 D HN 0.363 nan 8.370 nan 0.000 0.453 255 I N 1.880 122.383 120.570 -0.112 0.000 2.448 255 I HA 0.120 4.290 4.170 0.000 0.000 0.281 255 I C -0.393 175.675 176.117 -0.081 0.000 1.027 255 I CA -0.635 60.581 61.300 -0.141 0.000 1.111 255 I CB 1.698 39.631 38.000 -0.111 0.000 1.236 255 I HN -0.076 nan 8.210 nan 0.000 0.452 256 V N 5.044 124.903 119.914 -0.092 0.000 2.612 256 V HA 0.988 5.108 4.120 0.000 0.000 0.301 256 V C 0.619 176.714 176.094 0.002 0.000 1.046 256 V CA -0.251 62.028 62.300 -0.034 0.000 0.946 256 V CB 1.207 33.011 31.823 -0.031 0.000 1.003 256 V HN 1.009 nan 8.190 nan 0.000 0.459 257 G N 4.255 113.087 108.800 0.053 0.000 2.331 257 G HA2 0.134 4.094 3.960 0.000 0.000 0.402 257 G HA3 0.134 4.094 3.960 0.000 0.000 0.402 257 G C -3.269 171.692 174.900 0.102 0.000 1.275 257 G CA -0.663 44.502 45.100 0.107 0.000 1.003 257 G HN 0.696 nan 8.290 nan 0.000 0.500 258 P HA 0.560 nan 4.420 nan 0.000 0.287 258 P C -0.229 177.270 177.300 0.332 0.000 1.307 258 P CA -0.227 63.016 63.100 0.237 0.000 0.777 258 P CB 0.662 32.489 31.700 0.211 0.000 0.883 259 I N 3.182 123.937 120.570 0.309 0.000 2.365 259 I HA 0.319 4.489 4.170 0.000 0.000 0.291 259 I C 1.125 177.336 176.117 0.157 0.000 1.004 259 I CA -0.708 60.725 61.300 0.221 0.000 1.311 259 I CB 1.077 39.184 38.000 0.179 0.000 1.401 259 I HN 0.226 nan 8.210 nan 0.000 0.491 260 R N 4.803 125.239 120.500 -0.107 0.000 2.297 260 R HA 0.476 4.816 4.340 0.000 0.000 0.308 260 R C -0.222 175.953 176.300 -0.208 0.000 1.029 260 R CA -0.080 55.737 56.100 -0.471 0.000 0.929 260 R CB 1.324 31.129 30.300 -0.824 0.000 1.046 260 R HN 0.896 nan 8.270 nan 0.000 0.461 261 S N 1.716 117.347 115.700 -0.116 0.000 2.911 261 S HA 0.371 4.841 4.470 0.000 0.000 0.319 261 S C 1.234 175.806 174.600 -0.047 0.000 1.154 261 S CA -0.241 57.925 58.200 -0.055 0.000 0.857 261 S CB 1.010 64.208 63.200 -0.004 0.000 1.279 261 S HN 0.613 nan 8.310 nan 0.000 0.593 262 G N 0.447 109.233 108.800 -0.023 0.000 2.547 262 G HA2 -0.221 3.739 3.960 0.000 0.000 0.221 262 G HA3 -0.221 3.739 3.960 0.000 0.000 0.221 262 G C 1.348 176.244 174.900 -0.007 0.000 1.140 262 G CA 1.868 46.958 45.100 -0.017 0.000 0.760 262 G HN 1.509 nan 8.290 nan 0.000 0.583 263 V N -2.684 117.247 119.914 0.029 0.000 3.590 263 V HA 0.642 4.762 4.120 0.000 0.000 0.265 263 V C 1.050 177.115 176.094 -0.050 0.000 1.239 263 V CA 0.944 63.251 62.300 0.010 0.000 1.117 263 V CB -0.294 31.561 31.823 0.053 0.000 0.818 263 V HN 1.216 nan 8.190 nan 0.000 0.451 264 G N -0.165 108.566 108.800 -0.115 0.000 2.302 264 G HA2 0.171 4.131 3.960 0.000 0.000 0.264 264 G HA3 0.171 4.131 3.960 0.000 0.000 0.264 264 G C -1.314 173.392 174.900 -0.323 0.000 1.335 264 G CA -0.605 44.394 45.100 -0.168 0.000 0.982 264 G HN 0.182 nan 8.290 nan 0.000 0.473 265 F N 1.751 121.628 119.950 -0.122 0.000 2.411 265 F HA 0.626 5.153 4.527 0.000 0.000 0.350 265 F C 0.686 176.417 175.800 -0.116 0.000 1.114 265 F CA -0.231 57.743 58.000 -0.044 0.000 1.135 265 F CB 1.434 40.431 39.000 -0.005 0.000 1.120 265 F HN 0.373 nan 8.300 nan 0.000 0.495 266 H N 3.141 122.369 119.070 0.262 0.000 2.533 266 H HA 0.715 5.271 4.556 0.000 0.000 0.343 266 H C -0.467 174.921 175.328 0.100 0.000 1.160 266 H CA -0.813 55.351 56.048 0.192 0.000 1.218 266 H CB 1.368 31.289 29.762 0.264 0.000 1.566 266 H HN 0.410 nan 8.280 nan 0.000 0.522 267 I N 2.266 122.889 120.570 0.089 0.000 2.730 267 I HA 0.372 4.542 4.170 0.000 0.000 0.298 267 I C -1.026 175.064 176.117 -0.045 0.000 1.089 267 I CA -0.779 60.574 61.300 0.088 0.000 1.041 267 I CB 2.082 40.213 38.000 0.218 0.000 1.235 267 I HN 0.204 nan 8.210 nan 0.000 0.423 268 L N 4.702 125.835 121.223 -0.150 0.000 2.408 268 L HA 0.552 4.892 4.340 0.000 0.000 0.268 268 L C -0.540 176.018 176.870 -0.520 0.000 0.986 268 L CA -0.645 53.989 54.840 -0.343 0.000 0.820 268 L CB 2.173 43.991 42.059 -0.402 0.000 1.303 268 L HN 0.495 nan 8.230 nan 0.000 0.411 269 K N 2.057 121.962 120.400 -0.826 0.000 2.206 269 K HA 0.626 4.946 4.320 0.000 0.000 0.264 269 K C -1.066 175.257 176.600 -0.461 0.000 0.967 269 K CA -0.589 55.213 56.287 -0.808 0.000 0.844 269 K CB 2.010 33.751 32.500 -1.265 0.000 1.099 269 K HN 0.363 nan 8.250 nan 0.000 0.441 270 V N 4.122 123.840 119.914 -0.327 0.000 2.686 270 V HA 0.147 4.267 4.120 0.000 0.000 0.295 270 V C 0.511 176.464 176.094 -0.236 0.000 1.057 270 V CA -0.125 62.025 62.300 -0.250 0.000 1.012 270 V CB 1.447 33.163 31.823 -0.179 0.000 1.006 270 V HN 0.962 nan 8.190 nan 0.000 0.477 271 N N 1.005 119.551 118.700 -0.256 0.000 2.474 271 N HA 0.207 4.947 4.740 0.000 0.000 0.224 271 N C -0.451 174.928 175.510 -0.217 0.000 1.092 271 N CA -0.201 52.702 53.050 -0.245 0.000 0.844 271 N CB 0.797 39.100 38.487 -0.307 0.000 1.381 271 N HN 0.645 nan 8.380 nan 0.000 0.458 272 D N -0.339 119.897 120.400 -0.274 0.000 2.692 272 D HA 0.472 5.112 4.640 0.000 0.000 0.303 272 D C -1.185 175.129 176.300 0.024 0.000 1.278 272 D CA -0.392 53.544 54.000 -0.108 0.000 0.852 272 D CB 2.350 43.122 40.800 -0.047 0.000 1.375 272 D HN -0.140 nan 8.370 nan 0.000 0.453 392 A N -0.527 122.296 122.820 0.005 0.000 2.267 392 A HA 0.236 4.557 4.320 0.000 0.000 0.213 392 A C 1.647 179.242 177.584 0.017 0.000 1.192 392 A CA 0.800 52.843 52.037 0.010 0.000 0.851 392 A CB -0.065 18.941 19.000 0.009 0.000 0.881 392 A HN 0.352 nan 8.150 nan 0.000 0.494 393 Q N 0.309 120.119 119.800 0.017 0.000 2.269 393 Q HA 0.020 4.360 4.340 0.000 0.000 0.201 393 Q C 1.020 177.039 176.000 0.032 0.000 0.946 393 Q CA 0.901 56.718 55.803 0.023 0.000 0.877 393 Q CB -0.138 28.611 28.738 0.019 0.000 0.963 393 Q HN 0.660 nan 8.270 nan 0.000 0.472 394 K N 0.482 120.896 120.400 0.024 0.000 2.525 394 K HA -0.044 4.276 4.320 0.000 0.000 0.192 394 K C 0.556 177.180 176.600 0.040 0.000 1.029 394 K CA 0.581 56.884 56.287 0.027 0.000 1.029 394 K CB 0.377 32.877 32.500 0.001 0.000 0.814 394 K HN 0.052 nan 8.250 nan 0.000 0.503 395 D N -0.117 120.311 120.400 0.047 0.000 2.725 395 D HA -0.001 4.640 4.640 0.000 0.000 0.269 395 D C 1.679 178.040 176.300 0.101 0.000 1.018 395 D CA 0.449 54.492 54.000 0.073 0.000 0.956 395 D CB 0.094 40.917 40.800 0.038 0.000 1.141 395 D HN -0.145 nan 8.370 nan 0.000 0.478 396 R N 1.285 121.822 120.500 0.062 0.000 2.117 396 R HA -0.034 4.306 4.340 0.000 0.000 0.243 396 R C 1.853 178.188 176.300 0.058 0.000 1.143 396 R CA 1.562 57.692 56.100 0.050 0.000 0.968 396 R CB -0.607 29.713 30.300 0.032 0.000 0.863 396 R HN 0.141 nan 8.270 nan 0.000 0.444 397 A N -0.862 122.002 122.820 0.073 0.000 1.845 397 A HA -0.204 4.116 4.320 0.000 0.000 0.215 397 A C 2.114 179.759 177.584 0.101 0.000 1.195 397 A CA 1.521 53.602 52.037 0.075 0.000 0.616 397 A CB -1.103 17.944 19.000 0.078 0.000 0.832 397 A HN 0.500 nan 8.150 nan 0.000 0.443 398 Y N 0.504 120.807 120.300 0.004 0.000 2.097 398 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 398 Y C 2.609 178.511 175.900 0.004 0.000 1.152 398 Y CA 2.191 60.294 58.100 0.005 0.000 1.136 398 Y CB -0.348 38.114 38.460 0.003 0.000 0.975 398 Y HN 0.234 nan 8.280 nan 0.000 0.498 399 R N -0.608 119.945 120.500 0.088 0.000 2.117 399 R HA -0.245 4.096 4.340 0.000 0.000 0.243 399 R C 2.361 178.617 176.300 -0.074 0.000 1.143 399 R CA 2.077 58.168 56.100 -0.016 0.000 0.968 399 R CB -0.425 29.898 30.300 0.038 0.000 0.863 399 R HN 0.443 nan 8.270 nan 0.000 0.444 400 M N -0.081 119.497 119.600 -0.037 0.000 2.117 400 M HA -0.196 4.284 4.480 0.000 0.000 0.262 400 M C 1.869 178.130 176.300 -0.066 0.000 1.065 400 M CA 1.386 56.664 55.300 -0.037 0.000 1.114 400 M CB -0.116 32.480 32.600 -0.008 0.000 1.361 400 M HN 0.089 nan 8.290 nan 0.000 0.408 401 L N -0.383 120.778 121.223 -0.104 0.000 2.007 401 L HA -0.128 4.212 4.340 0.000 0.000 0.205 401 L C 2.416 179.183 176.870 -0.173 0.000 1.073 401 L CA 1.767 56.536 54.840 -0.119 0.000 0.744 401 L CB -1.421 40.567 42.059 -0.118 0.000 0.898 401 L HN 0.433 nan 8.230 nan 0.000 0.435 402 M N -0.480 118.905 119.600 -0.358 0.000 2.255 402 M HA -0.284 4.196 4.480 0.000 0.000 0.259 402 M C 1.997 178.222 176.300 -0.125 0.000 1.071 402 M CA 1.703 56.804 55.300 -0.331 0.000 1.074 402 M CB -0.112 32.157 32.600 -0.551 0.000 1.384 402 M HN 0.374 nan 8.290 nan 0.000 0.415 403 N N 0.323 118.960 118.700 -0.105 0.000 2.255 403 N HA -0.143 4.598 4.740 0.000 0.000 0.192 403 N C 1.753 177.280 175.510 0.028 0.000 1.049 403 N CA 1.234 54.261 53.050 -0.039 0.000 0.886 403 N CB -0.402 38.048 38.487 -0.061 0.000 1.064 403 N HN 0.358 nan 8.380 nan 0.000 0.457 404 R N 1.126 121.628 120.500 0.002 0.000 2.208 404 R HA -0.190 4.150 4.340 0.000 0.000 0.262 404 R C 1.935 178.254 176.300 0.030 0.000 1.166 404 R CA 1.831 57.940 56.100 0.015 0.000 0.987 404 R CB -0.015 30.284 30.300 -0.002 0.000 0.887 404 R HN 0.275 nan 8.270 nan 0.000 0.459 405 K N -0.784 119.630 120.400 0.024 0.000 2.044 405 K HA -0.116 4.204 4.320 0.000 0.000 0.204 405 K C 1.968 178.603 176.600 0.059 0.000 1.049 405 K CA 1.348 57.650 56.287 0.024 0.000 0.945 405 K CB -0.294 32.204 32.500 -0.004 0.000 0.724 405 K HN 0.192 nan 8.250 nan 0.000 0.440 406 F N 1.666 121.581 119.950 -0.058 0.000 2.161 406 F HA -0.237 4.290 4.527 0.000 0.000 0.300 406 F C 2.467 178.248 175.800 -0.031 0.000 1.089 406 F CA 1.213 59.182 58.000 -0.052 0.000 1.282 406 F CB -0.028 38.933 39.000 -0.065 0.000 1.010 406 F HN -0.081 nan 8.300 nan 0.000 0.485 407 S N -0.195 115.673 115.700 0.280 0.000 2.387 407 S HA -0.150 4.320 4.470 0.000 0.000 0.226 407 S C 1.830 176.458 174.600 0.047 0.000 1.026 407 S CA 1.407 59.718 58.200 0.185 0.000 0.972 407 S CB -0.241 63.046 63.200 0.145 0.000 0.814 407 S HN 0.547 nan 8.310 nan 0.000 0.477 408 E N 0.437 120.651 120.200 0.023 0.000 2.028 408 E HA -0.101 4.249 4.350 0.000 0.000 0.190 408 E C 1.534 178.116 176.600 -0.031 0.000 0.984 408 E CA 0.977 57.377 56.400 0.001 0.000 0.800 408 E CB -0.100 29.603 29.700 0.004 0.000 0.758 408 E HN 0.271 nan 8.360 nan 0.000 0.448 409 E N -0.381 119.775 120.200 -0.073 0.000 2.438 409 E HA 0.033 4.383 4.350 0.000 0.000 0.192 409 E C 0.469 176.966 176.600 -0.171 0.000 1.110 409 E CA 0.308 56.652 56.400 -0.094 0.000 0.893 409 E CB 0.195 29.834 29.700 -0.102 0.000 0.990 409 E HN 0.288 nan 8.360 nan 0.000 0.490 410 A N -0.354 122.353 122.820 -0.189 0.000 2.011 410 A HA 0.441 4.761 4.320 0.000 0.000 0.204 410 A C 2.211 179.826 177.584 0.052 0.000 1.520 410 A CA 0.554 52.500 52.037 -0.152 0.000 0.819 410 A CB -0.755 18.029 19.000 -0.360 0.000 1.087 410 A HN 0.295 nan 8.150 nan 0.000 0.526 411 A N 0.102 122.936 122.820 0.022 0.000 1.940 411 A HA -0.269 4.051 4.320 0.000 0.000 0.221 411 A C 2.472 180.082 177.584 0.042 0.000 1.190 411 A CA 2.777 54.839 52.037 0.040 0.000 0.647 411 A CB -1.140 17.876 19.000 0.027 0.000 0.821 411 A HN 0.706 nan 8.150 nan 0.000 0.457 412 S N -2.137 113.587 115.700 0.040 0.000 2.356 412 S HA -0.224 4.246 4.470 0.000 0.000 0.223 412 S C 1.617 176.264 174.600 0.078 0.000 1.032 412 S CA 1.637 59.862 58.200 0.042 0.000 1.005 412 S CB -0.524 62.696 63.200 0.033 0.000 0.867 412 S HN 0.790 nan 8.310 nan 0.000 0.449 413 W N 1.184 122.434 121.300 -0.083 0.000 2.538 413 W HA 0.058 4.719 4.660 0.000 0.000 0.254 413 W C 1.723 178.207 176.519 -0.057 0.000 1.249 413 W CA 1.071 58.370 57.345 -0.076 0.000 1.253 413 W CB -0.090 29.306 29.460 -0.106 0.000 1.130 413 W HN 0.336 nan 8.180 nan 0.000 0.618 414 M N -1.051 118.503 119.600 -0.077 0.000 2.738 414 M HA -0.094 4.387 4.480 0.000 0.000 0.256 414 M C 2.265 178.448 176.300 -0.196 0.000 1.253 414 M CA 0.386 55.538 55.300 -0.247 0.000 1.223 414 M CB -0.787 31.785 32.600 -0.046 0.000 1.263 414 M HN -0.238 nan 8.290 nan 0.000 0.521 415 Q N 1.266 121.010 119.800 -0.094 0.000 2.231 415 Q HA -0.284 4.056 4.340 0.000 0.000 0.217 415 Q C 1.623 177.555 176.000 -0.115 0.000 1.013 415 Q CA 2.089 57.846 55.803 -0.077 0.000 0.917 415 Q CB -0.516 28.198 28.738 -0.039 0.000 0.968 415 Q HN 0.630 nan 8.270 nan 0.000 0.414 416 E N -0.546 119.555 120.200 -0.165 0.000 2.051 416 E HA -0.126 4.224 4.350 0.000 0.000 0.189 416 E C 2.088 178.531 176.600 -0.263 0.000 0.979 416 E CA 0.492 56.778 56.400 -0.190 0.000 0.803 416 E CB 0.080 29.667 29.700 -0.188 0.000 0.761 416 E HN 0.278 nan 8.360 nan 0.000 0.451 417 Q N 0.626 120.165 119.800 -0.436 0.000 2.119 417 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 417 Q C 2.100 177.948 176.000 -0.255 0.000 0.972 417 Q CA 1.098 56.643 55.803 -0.430 0.000 0.847 417 Q CB -0.314 27.991 28.738 -0.721 0.000 0.903 417 Q HN 0.032 nan 8.270 nan 0.000 0.433 418 R N 1.134 121.505 120.500 -0.216 0.000 2.075 418 R HA -0.029 4.311 4.340 0.000 0.000 0.230 418 R C 1.959 178.204 176.300 -0.092 0.000 1.140 418 R CA 2.060 58.082 56.100 -0.130 0.000 0.928 418 R CB -1.067 29.171 30.300 -0.103 0.000 0.834 418 R HN 0.148 nan 8.270 nan 0.000 0.429 419 A N -0.846 121.921 122.820 -0.089 0.000 2.125 419 A HA -0.012 4.308 4.320 0.000 0.000 0.219 419 A C 1.561 179.108 177.584 -0.062 0.000 1.156 419 A CA 1.492 53.492 52.037 -0.062 0.000 0.671 419 A CB -0.392 18.574 19.000 -0.056 0.000 0.794 419 A HN 0.351 nan 8.150 nan 0.000 0.459 420 S N -0.468 115.182 115.700 -0.083 0.000 2.460 420 S HA 0.643 5.113 4.470 0.000 0.000 0.211 420 S C -0.227 174.335 174.600 -0.064 0.000 1.312 420 S CA 0.301 58.457 58.200 -0.073 0.000 1.256 420 S CB -0.794 62.355 63.200 -0.085 0.000 1.086 420 S HN 0.997 nan 8.310 nan 0.000 0.507 421 A N 1.387 124.184 122.820 -0.038 0.000 2.601 421 A HA 0.525 4.845 4.320 0.000 0.000 0.291 421 A C -1.953 175.674 177.584 0.072 0.000 1.075 421 A CA -0.620 51.417 52.037 0.001 0.000 0.671 421 A CB 0.533 19.520 19.000 -0.022 0.000 1.277 421 A HN 0.338 nan 8.150 nan 0.000 0.417 422 Y N 1.327 121.602 120.300 -0.042 0.000 2.539 422 Y HA 0.436 4.986 4.550 0.000 0.000 0.352 422 Y C 0.028 175.908 175.900 -0.033 0.000 1.004 422 Y CA -0.405 57.675 58.100 -0.033 0.000 1.278 422 Y CB 0.980 39.425 38.460 -0.027 0.000 1.136 422 Y HN 0.661 nan 8.280 nan 0.000 0.528 423 V N 8.221 128.319 119.914 0.306 0.000 2.276 423 V HA 0.398 4.518 4.120 0.000 0.000 0.268 423 V C -1.068 175.082 176.094 0.093 0.000 1.032 423 V CA -0.629 61.731 62.300 0.099 0.000 0.810 423 V CB 0.452 32.305 31.823 0.049 0.000 1.060 423 V HN 0.622 nan 8.190 nan 0.000 0.446 424 K N 5.827 126.205 120.400 -0.036 0.000 2.235 424 K HA 0.730 5.050 4.320 0.000 0.000 0.266 424 K C -1.042 175.521 176.600 -0.060 0.000 0.980 424 K CA -0.529 55.736 56.287 -0.036 0.000 0.849 424 K CB 1.259 33.681 32.500 -0.130 0.000 1.098 424 K HN 0.601 nan 8.250 nan 0.000 0.445 425 I N 4.364 124.924 120.570 -0.016 0.000 2.411 425 I HA 0.377 4.548 4.170 0.000 0.000 0.284 425 I C -0.970 175.143 176.117 -0.007 0.000 1.012 425 I CA -0.751 60.541 61.300 -0.015 0.000 1.119 425 I CB 1.245 39.248 38.000 0.005 0.000 1.261 425 I HN 0.344 nan 8.210 nan 0.000 0.448 426 L N 5.413 126.626 121.223 -0.017 0.000 2.262 426 L HA 0.607 4.947 4.340 0.000 0.000 0.288 426 L C 0.248 177.115 176.870 -0.006 0.000 1.035 426 L CA -0.128 54.704 54.840 -0.013 0.000 0.820 426 L CB 0.853 42.898 42.059 -0.023 0.000 1.204 426 L HN 0.660 nan 8.230 nan 0.000 0.424 427 S N 0.000 115.701 115.700 0.001 0.000 2.498 427 S HA 0.000 4.470 4.470 0.000 0.000 0.327 427 S CA 0.000 58.202 58.200 0.003 0.000 1.107 427 S CB 0.000 63.205 63.200 0.008 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517