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 3hq9_1_A DATA FIRST_RESID 22 DATA SEQUENCE ADELQQRAQG LFKPVPAKAP TLKGNPASPV KVELGKMLYF DPRLSASHLI DATA SEQUENCE SCNTCHNVGL GGGDLQATST GHGWQKGPRN APTVLNSVFN TAQFWDGRAK DATA SEQUENCE DLAEQAKGPV QAPVEMNNTP DQVVKTLNSI PDYVALFKKA FPGEKDPVTF DATA SEQUENCE DNMAKAIEVF EATLITPDSP FDQYLKGKKK ALDGKQTAGL KLFLDKGCVA DATA SEQUENCE CHGGLNLGGT GYFPFGVVEX XXXXXXXXXX XGRFAVTNTA KDEYVFRAPS DATA SEQUENCE LRNVAITYPY FHSGVVWSLK EAVAVMGSAQ FGIKLSDDES EAIAAFLGSL DATA SEQUENCE TGKQPKVVYP IMPASTDATP RPRL 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.622 177.584 0.063 0.000 1.274 22 A CA 0.000 52.076 52.037 0.065 0.000 0.836 22 A CB 0.000 19.034 19.000 0.057 0.000 0.831 23 D N 1.082 121.502 120.400 0.033 0.000 2.183 23 D HA -0.107 4.799 4.640 0.443 0.000 0.203 23 D C 1.391 177.702 176.300 0.018 0.000 0.969 23 D CA 1.496 55.503 54.000 0.012 0.000 0.842 23 D CB -0.479 40.320 40.800 -0.000 0.000 0.957 23 D HN 0.672 nan 8.370 nan 0.000 0.484 24 E N -0.392 119.825 120.200 0.028 0.000 2.106 24 E HA -0.133 4.483 4.350 0.443 0.000 0.192 24 E C 1.970 178.603 176.600 0.055 0.000 0.984 24 E CA 0.322 56.741 56.400 0.032 0.000 0.806 24 E CB -0.090 29.626 29.700 0.027 0.000 0.750 24 E HN 0.187 nan 8.360 nan 0.000 0.458 25 L N 1.368 122.639 121.223 0.080 0.000 2.017 25 L HA -0.194 4.411 4.340 0.443 0.000 0.208 25 L C 2.421 179.407 176.870 0.193 0.000 1.073 25 L CA 1.999 56.916 54.840 0.129 0.000 0.745 25 L CB -0.669 41.473 42.059 0.139 0.000 0.894 25 L HN 0.210 nan 8.230 nan 0.000 0.432 26 Q N -1.224 118.671 119.800 0.158 0.000 2.124 26 Q HA -0.253 4.353 4.340 0.443 0.000 0.202 26 Q C 2.270 178.276 176.000 0.011 0.000 0.977 26 Q CA 1.815 57.638 55.803 0.033 0.000 0.850 26 Q CB -0.073 28.519 28.738 -0.245 0.000 0.901 26 Q HN 0.653 nan 8.270 nan 0.000 0.429 27 Q N -0.148 119.661 119.800 0.014 0.000 2.079 27 Q HA -0.190 4.416 4.340 0.443 0.000 0.200 27 Q C 2.171 178.195 176.000 0.040 0.000 0.974 27 Q CA 1.693 57.501 55.803 0.008 0.000 0.840 27 Q CB -0.011 28.727 28.738 0.001 0.000 0.898 27 Q HN 0.427 nan 8.270 nan 0.000 0.430 28 R N -0.162 120.379 120.500 0.068 0.000 2.092 28 R HA 0.023 4.628 4.340 0.443 0.000 0.231 28 R C 2.129 178.504 176.300 0.125 0.000 1.119 28 R CA 1.112 57.255 56.100 0.072 0.000 0.970 28 R CB -0.501 29.837 30.300 0.065 0.000 0.864 28 R HN 0.079 nan 8.270 nan 0.000 0.440 29 A N 1.914 124.877 122.820 0.239 0.000 1.883 29 A HA -0.214 4.371 4.320 0.443 0.000 0.217 29 A C 2.159 179.945 177.584 0.336 0.000 1.186 29 A CA 1.595 53.904 52.037 0.454 0.000 0.624 29 A CB -0.581 18.784 19.000 0.608 0.000 0.822 29 A HN 0.502 nan 8.150 nan 0.000 0.444 30 Q N -0.939 118.953 119.800 0.153 0.000 2.364 30 Q HA -0.092 4.514 4.340 0.443 0.000 0.209 30 Q C 1.925 177.947 176.000 0.037 0.000 0.977 30 Q CA 0.951 56.788 55.803 0.056 0.000 0.885 30 Q CB -0.282 28.445 28.738 -0.018 0.000 0.941 30 Q HN 0.717 nan 8.270 nan 0.000 0.464 31 G N -0.268 108.549 108.800 0.028 0.000 2.545 31 G HA2 -0.041 4.185 3.960 0.443 0.000 0.212 31 G HA3 -0.041 4.185 3.960 0.443 0.000 0.212 31 G C 1.242 176.101 174.900 -0.067 0.000 1.144 31 G CA -0.046 45.044 45.100 -0.016 0.000 0.813 31 G HN 0.161 nan 8.290 nan 0.000 0.531 32 L N -0.837 120.302 121.223 -0.140 0.000 2.307 32 L HA 0.369 4.975 4.340 0.443 0.000 0.211 32 L C 0.115 176.658 176.870 -0.545 0.000 1.099 32 L CA 0.106 54.696 54.840 -0.417 0.000 0.816 32 L CB 0.040 41.696 42.059 -0.673 0.000 0.952 32 L HN 0.039 nan 8.230 nan 0.000 0.455 33 F N -1.053 118.965 119.950 0.113 0.000 2.593 33 F HA 0.561 5.354 4.527 0.443 0.000 0.320 33 F C 0.042 175.847 175.800 0.007 0.000 1.060 33 F CA -1.064 57.002 58.000 0.110 0.000 0.940 33 F CB 1.207 40.354 39.000 0.244 0.000 1.268 33 F HN -0.378 nan 8.300 nan 0.000 0.475 34 K N 1.814 122.319 120.400 0.174 0.000 2.375 34 K HA 0.491 5.077 4.320 0.443 0.000 0.249 34 K C -2.907 173.672 176.600 -0.035 0.000 0.942 34 K CA -2.032 54.268 56.287 0.022 0.000 0.806 34 K CB 2.261 34.743 32.500 -0.031 0.000 1.227 34 K HN 0.219 nan 8.250 nan 0.000 0.430 35 P HA 0.133 nan 4.420 nan 0.000 0.274 35 P C -0.091 177.120 177.300 -0.149 0.000 1.237 35 P CA -0.525 62.505 63.100 -0.116 0.000 0.793 35 P CB 0.582 32.215 31.700 -0.113 0.000 0.977 36 V N 4.074 123.900 119.914 -0.146 0.000 2.599 36 V HA 0.043 4.428 4.120 0.443 0.000 0.300 36 V C -1.402 174.632 176.094 -0.101 0.000 1.034 36 V CA -0.741 61.450 62.300 -0.183 0.000 1.115 36 V CB -0.462 31.323 31.823 -0.064 0.000 0.934 36 V HN 0.645 nan 8.190 nan 0.000 0.485 37 P HA 0.134 nan 4.420 nan 0.000 0.270 37 P C 0.320 177.637 177.300 0.027 0.000 1.223 37 P CA -0.175 62.918 63.100 -0.011 0.000 0.785 37 P CB 0.985 32.708 31.700 0.037 0.000 0.923 38 A N 2.065 124.893 122.820 0.013 0.000 2.072 38 A HA -0.029 4.556 4.320 0.443 0.000 0.216 38 A C 1.012 178.607 177.584 0.018 0.000 1.156 38 A CA 1.013 53.057 52.037 0.011 0.000 0.701 38 A CB -0.571 18.428 19.000 -0.001 0.000 0.816 38 A HN 0.673 nan 8.150 nan 0.000 0.458 39 K N -0.585 119.831 120.400 0.027 0.000 2.156 39 K HA 0.736 5.322 4.320 0.443 0.000 0.254 39 K C -0.205 176.417 176.600 0.037 0.000 0.950 39 K CA -0.276 56.023 56.287 0.021 0.000 0.849 39 K CB 1.576 34.084 32.500 0.013 0.000 1.100 39 K HN 0.053 nan 8.250 nan 0.000 0.434 40 A N 3.647 126.470 122.820 0.005 0.000 2.546 40 A HA 0.209 4.795 4.320 0.443 0.000 0.243 40 A C -1.906 175.675 177.584 -0.004 0.000 1.063 40 A CA -0.985 51.039 52.037 -0.023 0.000 0.757 40 A CB -0.754 18.209 19.000 -0.062 0.000 0.991 40 A HN 0.696 nan 8.150 nan 0.000 0.503 41 P HA 0.131 nan 4.420 nan 0.000 0.271 41 P C -0.128 177.161 177.300 -0.018 0.000 1.218 41 P CA 0.021 63.138 63.100 0.029 0.000 0.780 41 P CB 0.343 32.080 31.700 0.062 0.000 0.901 42 T N 2.942 117.496 114.554 0.001 0.000 2.901 42 T HA 0.273 4.888 4.350 0.443 0.000 0.301 42 T C 0.358 175.049 174.700 -0.015 0.000 1.012 42 T CA -0.041 62.053 62.100 -0.010 0.000 1.135 42 T CB -0.053 68.815 68.868 -0.001 0.000 0.936 42 T HN 0.199 nan 8.240 nan 0.000 0.539 43 L N 3.215 124.425 121.223 -0.021 0.000 2.287 43 L HA 0.435 5.041 4.340 0.443 0.000 0.287 43 L C 0.645 177.513 176.870 -0.003 0.000 1.022 43 L CA -0.921 53.908 54.840 -0.020 0.000 0.814 43 L CB 1.289 43.331 42.059 -0.029 0.000 1.217 43 L HN 0.510 nan 8.230 nan 0.000 0.420 44 K N 2.394 122.795 120.400 0.002 0.000 2.447 44 K HA 0.120 4.706 4.320 0.443 0.000 0.281 44 K C 1.030 177.641 176.600 0.019 0.000 1.031 44 K CA 1.024 57.317 56.287 0.010 0.000 1.019 44 K CB 0.387 32.893 32.500 0.011 0.000 0.918 44 K HN 0.883 nan 8.250 nan 0.000 0.476 45 G N 3.217 112.031 108.800 0.024 0.000 2.155 45 G HA2 -0.277 3.949 3.960 0.443 0.000 0.257 45 G HA3 -0.277 3.949 3.960 0.443 0.000 0.257 45 G C -0.066 174.868 174.900 0.057 0.000 0.983 45 G CA 0.520 45.643 45.100 0.038 0.000 0.676 45 G HN 0.707 nan 8.290 nan 0.000 0.528 46 N N 0.234 118.959 118.700 0.042 0.000 2.716 46 N HA 0.341 5.346 4.740 0.443 0.000 0.245 46 N C -2.741 172.773 175.510 0.006 0.000 1.495 46 N CA -1.405 51.676 53.050 0.052 0.000 0.759 46 N CB 1.504 40.025 38.487 0.057 0.000 1.261 46 N HN 0.125 nan 8.380 nan 0.000 0.515 47 P HA 0.145 nan 4.420 nan 0.000 0.267 47 P C -0.472 176.786 177.300 -0.070 0.000 1.205 47 P CA -0.200 62.877 63.100 -0.038 0.000 0.765 47 P CB 0.712 32.388 31.700 -0.041 0.000 0.828 48 A N 3.553 126.338 122.820 -0.059 0.000 2.409 48 A HA 0.470 5.056 4.320 0.443 0.000 0.267 48 A C 0.676 178.213 177.584 -0.077 0.000 1.127 48 A CA 0.015 52.011 52.037 -0.068 0.000 0.795 48 A CB -0.347 18.624 19.000 -0.050 0.000 1.061 48 A HN 0.619 nan 8.150 nan 0.000 0.502 49 S N 2.301 117.939 115.700 -0.103 0.000 2.634 49 S HA 0.714 5.450 4.470 0.443 0.000 0.296 49 S C -2.376 172.172 174.600 -0.087 0.000 1.104 49 S CA -1.341 56.801 58.200 -0.096 0.000 0.920 49 S CB 1.674 64.799 63.200 -0.125 0.000 1.111 49 S HN 0.274 nan 8.310 nan 0.000 0.493 50 P HA -0.094 nan 4.420 nan 0.000 0.215 50 P C 1.628 178.882 177.300 -0.076 0.000 1.157 50 P CA 0.745 63.810 63.100 -0.059 0.000 0.868 50 P CB -0.037 31.634 31.700 -0.048 0.000 0.788 51 V N -0.054 119.803 119.914 -0.094 0.000 2.515 51 V HA -0.207 4.178 4.120 0.443 0.000 0.250 51 V C 2.333 178.338 176.094 -0.150 0.000 1.058 51 V CA 1.822 64.057 62.300 -0.109 0.000 1.064 51 V CB -0.788 30.973 31.823 -0.103 0.000 0.675 51 V HN 0.040 nan 8.190 nan 0.000 0.461 52 K N -0.657 119.630 120.400 -0.189 0.000 2.103 52 K HA -0.098 4.487 4.320 0.443 0.000 0.204 52 K C 1.982 178.502 176.600 -0.134 0.000 1.052 52 K CA 1.670 57.813 56.287 -0.239 0.000 0.945 52 K CB -0.047 32.257 32.500 -0.326 0.000 0.722 52 K HN 0.438 nan 8.250 nan 0.000 0.443 53 V N 1.378 121.244 119.914 -0.080 0.000 2.295 53 V HA -0.224 4.162 4.120 0.443 0.000 0.246 53 V C 2.287 178.353 176.094 -0.046 0.000 1.049 53 V CA 2.187 64.485 62.300 -0.003 0.000 1.024 53 V CB -0.499 31.339 31.823 0.025 0.000 0.648 53 V HN 0.424 nan 8.190 nan 0.000 0.447 54 E N 0.360 120.510 120.200 -0.083 0.000 2.058 54 E HA -0.246 4.369 4.350 0.443 0.000 0.194 54 E C 1.964 178.481 176.600 -0.138 0.000 0.997 54 E CA 1.571 57.899 56.400 -0.119 0.000 0.801 54 E CB -0.454 29.189 29.700 -0.094 0.000 0.746 54 E HN 0.417 nan 8.360 nan 0.000 0.450 55 L N 0.101 121.250 121.223 -0.123 0.000 2.017 55 L HA 0.001 4.607 4.340 0.443 0.000 0.208 55 L C 2.235 179.040 176.870 -0.107 0.000 1.073 55 L CA 2.570 57.341 54.840 -0.114 0.000 0.745 55 L CB -1.208 40.716 42.059 -0.226 0.000 0.894 55 L HN 0.239 nan 8.230 nan 0.000 0.432 56 G N -0.711 108.026 108.800 -0.105 0.000 2.469 56 G HA2 -0.376 3.849 3.960 0.443 0.000 0.219 56 G HA3 -0.376 3.849 3.960 0.443 0.000 0.219 56 G C 1.737 176.530 174.900 -0.178 0.000 1.150 56 G CA 1.021 46.098 45.100 -0.037 0.000 0.763 56 G HN 0.486 nan 8.290 nan 0.000 0.561 57 K N -0.322 119.763 120.400 -0.525 0.000 2.026 57 K HA 0.003 4.589 4.320 0.443 0.000 0.208 57 K C 2.651 179.091 176.600 -0.266 0.000 1.048 57 K CA 1.212 56.888 56.287 -1.019 0.000 0.929 57 K CB -0.225 31.653 32.500 -1.036 0.000 0.713 57 K HN 0.322 nan 8.250 nan 0.000 0.439 58 M N 0.708 120.232 119.600 -0.127 0.000 2.080 58 M HA -0.208 4.537 4.480 0.443 0.000 0.260 58 M C 2.116 178.508 176.300 0.153 0.000 1.068 58 M CA 1.624 56.957 55.300 0.055 0.000 1.109 58 M CB -0.311 32.373 32.600 0.140 0.000 1.342 58 M HN 0.152 nan 8.290 nan 0.000 0.405 59 L N -1.696 119.581 121.223 0.090 0.000 2.046 59 L HA -0.229 4.377 4.340 0.443 0.000 0.208 59 L C 2.542 179.446 176.870 0.058 0.000 1.077 59 L CA 1.388 56.249 54.840 0.036 0.000 0.747 59 L CB -0.827 41.219 42.059 -0.023 0.000 0.896 59 L HN 0.243 nan 8.230 nan 0.000 0.432 60 Y N -0.205 120.059 120.300 -0.060 0.000 2.256 60 Y HA -0.258 4.540 4.550 0.414 0.000 0.288 60 Y C 1.883 177.643 175.900 -0.234 0.000 1.155 60 Y CA 1.605 59.634 58.100 -0.119 0.000 1.203 60 Y CB -0.036 38.376 38.460 -0.079 0.000 0.980 60 Y HN 0.015 nan 8.280 nan 0.000 0.530 61 F N -0.740 119.237 119.950 0.045 0.000 2.727 61 F HA 0.111 4.789 4.527 0.252 0.000 0.302 61 F C 0.537 176.338 175.800 0.001 0.000 1.097 61 F CA -0.039 57.948 58.000 -0.023 0.000 1.330 61 F CB 0.179 39.060 39.000 -0.199 0.000 1.084 61 F HN -0.152 nan 8.300 nan 0.000 0.578 62 D N 2.450 122.937 120.400 0.145 0.000 2.365 62 D HA 0.111 5.017 4.640 0.443 0.000 0.237 62 D C -1.717 174.618 176.300 0.058 0.000 1.190 62 D CA -2.122 51.953 54.000 0.124 0.000 0.867 62 D CB 1.453 42.337 40.800 0.141 0.000 1.050 62 D HN 0.019 nan 8.370 nan 0.000 0.491 63 P HA -0.019 nan 4.420 nan 0.000 0.237 63 P C 0.862 178.178 177.300 0.027 0.000 1.178 63 P CA 0.262 63.400 63.100 0.063 0.000 0.766 63 P CB 0.325 32.089 31.700 0.107 0.000 0.876 64 R N -0.295 120.152 120.500 -0.088 0.000 2.316 64 R HA 0.104 4.710 4.340 0.443 0.000 0.202 64 R C 2.121 178.387 176.300 -0.057 0.000 1.029 64 R CA 0.398 56.336 56.100 -0.270 0.000 1.018 64 R CB -0.578 29.469 30.300 -0.421 0.000 0.888 64 R HN 0.278 nan 8.270 nan 0.000 0.471 65 L N 0.699 121.915 121.223 -0.013 0.000 2.362 65 L HA -0.034 4.572 4.340 0.443 0.000 0.219 65 L C 1.117 178.024 176.870 0.062 0.000 1.134 65 L CA 0.432 55.279 54.840 0.011 0.000 0.807 65 L CB -0.491 41.555 42.059 -0.022 0.000 0.927 65 L HN 0.150 nan 8.230 nan 0.000 0.447 66 S N -0.947 114.811 115.700 0.097 0.000 2.654 66 S HA 0.507 5.243 4.470 0.443 0.000 0.283 66 S C 1.067 175.787 174.600 0.200 0.000 1.180 66 S CA -0.203 58.076 58.200 0.131 0.000 1.021 66 S CB 2.287 65.572 63.200 0.143 0.000 1.018 66 S HN 0.108 nan 8.310 nan 0.000 0.532 67 A N 2.040 124.935 122.820 0.124 0.000 1.933 67 A HA -0.033 4.553 4.320 0.443 0.000 0.218 67 A C 2.345 179.996 177.584 0.113 0.000 1.175 67 A CA 1.858 53.949 52.037 0.090 0.000 0.628 67 A CB -1.494 17.474 19.000 -0.053 0.000 0.814 67 A HN 1.400 nan 8.150 nan 0.000 0.444 68 S N -1.850 113.976 115.700 0.209 0.000 2.489 68 S HA -0.104 4.631 4.470 0.443 0.000 0.228 68 S C 0.694 175.401 174.600 0.178 0.000 0.995 68 S CA 0.883 59.192 58.200 0.181 0.000 0.934 68 S CB -0.849 62.497 63.200 0.243 0.000 0.771 68 S HN 0.737 nan 8.310 nan 0.000 0.522 69 H N -0.101 119.032 119.070 0.106 0.000 2.899 69 H HA -0.118 4.704 4.556 0.443 0.000 0.282 69 H C 0.267 175.652 175.328 0.095 0.000 1.198 69 H CA 0.786 56.889 56.048 0.093 0.000 1.140 69 H CB -1.837 27.975 29.762 0.084 0.000 1.317 69 H HN 0.435 nan 8.280 nan 0.000 0.375 70 L N -0.233 121.117 121.223 0.212 0.000 2.749 70 L HA 0.330 4.936 4.340 0.443 0.000 0.242 70 L C 0.621 177.569 176.870 0.131 0.000 1.103 70 L CA 0.313 55.247 54.840 0.156 0.000 0.906 70 L CB 0.833 42.974 42.059 0.137 0.000 1.228 70 L HN 0.087 nan 8.230 nan 0.000 0.517 71 I N 0.126 120.770 120.570 0.123 0.000 2.436 71 I HA 0.274 4.710 4.170 0.443 0.000 0.289 71 I C 0.010 176.154 176.117 0.045 0.000 1.010 71 I CA -0.275 61.072 61.300 0.079 0.000 1.098 71 I CB 2.038 40.088 38.000 0.083 0.000 1.266 71 I HN 0.014 nan 8.210 nan 0.000 0.434 72 S N 3.313 119.012 115.700 -0.001 0.000 2.726 72 S HA 0.332 5.068 4.470 0.443 0.000 0.308 72 S C 0.963 175.448 174.600 -0.192 0.000 1.115 72 S CA -0.734 57.419 58.200 -0.078 0.000 0.965 72 S CB 1.493 64.655 63.200 -0.063 0.000 1.145 72 S HN 0.713 nan 8.310 nan 0.000 0.532 73 C N 0.996 120.076 119.300 -0.368 0.000 2.401 73 C HA -0.064 4.662 4.460 0.443 0.000 0.276 73 C C 2.720 177.371 174.990 -0.564 0.000 1.233 73 C CA 1.565 60.258 59.018 -0.542 0.000 1.753 73 C CB -1.980 25.092 27.740 -1.113 0.000 2.029 73 C HN 1.040 nan 8.230 nan 0.000 0.478 74 N N 0.544 118.842 118.700 -0.669 0.000 2.289 74 N HA -0.118 4.887 4.740 0.443 0.000 0.184 74 N C 1.502 176.944 175.510 -0.114 0.000 1.016 74 N CA 1.610 54.456 53.050 -0.339 0.000 0.872 74 N CB -0.199 38.031 38.487 -0.429 0.000 0.973 74 N HN 0.476 nan 8.380 nan 0.000 0.433 75 T N -1.130 113.360 114.554 -0.107 0.000 2.665 75 T HA -0.154 4.462 4.350 0.443 0.000 0.268 75 T C 1.778 176.420 174.700 -0.097 0.000 1.035 75 T CA 1.494 63.564 62.100 -0.049 0.000 1.151 75 T CB -0.451 68.397 68.868 -0.033 0.000 0.862 75 T HN 0.416 nan 8.240 nan 0.000 0.438 76 C N -0.055 119.132 119.300 -0.188 0.000 2.735 76 C HA 0.180 4.905 4.460 0.443 0.000 0.271 76 C C 0.839 175.553 174.990 -0.460 0.000 1.281 76 C CA -0.502 58.313 59.018 -0.338 0.000 1.719 76 C CB -0.515 26.959 27.740 -0.444 0.000 2.024 76 C HN 0.547 nan 8.230 nan 0.000 0.566 77 H N 1.253 120.282 119.070 -0.068 0.000 2.348 77 H HA 0.223 5.040 4.556 0.436 0.000 0.232 77 H C -0.614 174.740 175.328 0.043 0.000 1.419 77 H CA -0.121 55.920 56.048 -0.012 0.000 1.416 77 H CB -0.136 29.634 29.762 0.014 0.000 1.510 77 H HN 0.271 nan 8.280 nan 0.000 0.507 78 N N 2.329 121.087 118.700 0.095 0.000 2.411 78 N HA -0.021 4.984 4.740 0.443 0.000 0.259 78 N C 1.577 177.168 175.510 0.135 0.000 1.103 78 N CA -0.017 53.100 53.050 0.111 0.000 0.954 78 N CB 1.411 39.944 38.487 0.075 0.000 1.085 78 N HN 0.276 nan 8.380 nan 0.000 0.485 79 V N 2.496 122.523 119.914 0.188 0.000 2.720 79 V HA 0.009 4.395 4.120 0.443 0.000 0.256 79 V C 1.643 177.814 176.094 0.129 0.000 1.082 79 V CA 1.930 64.323 62.300 0.155 0.000 1.101 79 V CB -0.857 31.097 31.823 0.217 0.000 0.693 79 V HN 0.579 nan 8.190 nan 0.000 0.479 80 G N -0.181 108.709 108.800 0.150 0.000 3.042 80 G HA2 0.321 4.547 3.960 0.443 0.000 0.212 80 G HA3 0.321 4.547 3.960 0.443 0.000 0.212 80 G C 0.791 175.743 174.900 0.086 0.000 1.166 80 G CA 0.012 45.184 45.100 0.120 0.000 0.767 80 G HN 0.556 nan 8.290 nan 0.000 0.546 81 L N 0.458 121.722 121.223 0.068 0.000 3.083 81 L HA 0.392 4.998 4.340 0.443 0.000 0.286 81 L C 1.341 178.202 176.870 -0.015 0.000 1.307 81 L CA -0.093 54.765 54.840 0.030 0.000 0.897 81 L CB 0.582 42.655 42.059 0.022 0.000 1.306 81 L HN 0.152 nan 8.230 nan 0.000 0.569 82 G N -0.078 108.723 108.800 0.002 0.000 2.168 82 G HA2 -0.250 3.976 3.960 0.443 0.000 0.257 82 G HA3 -0.250 3.976 3.960 0.443 0.000 0.257 82 G C 0.996 175.886 174.900 -0.017 0.000 0.997 82 G CA 0.377 45.465 45.100 -0.021 0.000 0.708 82 G HN 0.923 nan 8.290 nan 0.000 0.520 83 G N -2.225 106.584 108.800 0.016 0.000 2.148 83 G HA2 0.202 4.427 3.960 0.443 0.000 0.254 83 G HA3 0.202 4.427 3.960 0.443 0.000 0.254 83 G C 1.322 176.273 174.900 0.084 0.000 0.981 83 G CA 1.094 46.227 45.100 0.054 0.000 0.670 83 G HN 2.151 nan 8.290 nan 0.000 0.528 84 G N -0.663 108.137 108.800 0.001 0.000 3.217 84 G HA2 0.644 4.870 3.960 0.443 0.000 0.213 84 G HA3 0.644 4.870 3.960 0.443 0.000 0.213 84 G C 0.228 175.068 174.900 -0.101 0.000 1.294 84 G CA 0.718 45.784 45.100 -0.057 0.000 0.987 84 G HN 0.605 nan 8.290 nan 0.000 0.584 85 D N -1.708 118.604 120.400 -0.147 0.000 2.525 85 D HA 0.114 5.020 4.640 0.443 0.000 0.231 85 D C 1.308 177.552 176.300 -0.094 0.000 1.216 85 D CA -0.240 53.688 54.000 -0.121 0.000 0.813 85 D CB -0.171 40.539 40.800 -0.150 0.000 1.108 85 D HN 0.451 nan 8.370 nan 0.000 0.524 86 L N -0.982 120.153 121.223 -0.146 0.000 4.759 86 L HA -0.227 4.378 4.340 0.443 0.000 0.419 86 L C -0.497 176.389 176.870 0.028 0.000 1.093 86 L CA 0.836 55.638 54.840 -0.063 0.000 1.037 86 L CB -1.598 40.510 42.059 0.083 0.000 2.095 86 L HN 0.217 nan 8.230 nan 0.000 0.739 87 Q N -0.726 119.023 119.800 -0.085 0.000 2.301 87 Q HA 0.659 5.264 4.340 0.443 0.000 0.267 87 Q C 1.040 176.942 176.000 -0.164 0.000 1.035 87 Q CA 0.352 56.135 55.803 -0.033 0.000 0.856 87 Q CB 1.733 30.432 28.738 -0.065 0.000 1.337 87 Q HN 0.119 nan 8.270 nan 0.000 0.450 88 A N 1.744 124.530 122.820 -0.056 0.000 1.845 88 A HA -0.073 4.513 4.320 0.443 0.000 0.215 88 A C 0.957 178.445 177.584 -0.160 0.000 1.195 88 A CA 2.177 54.124 52.037 -0.150 0.000 0.616 88 A CB -0.313 18.707 19.000 0.035 0.000 0.832 88 A HN 0.769 nan 8.150 nan 0.000 0.443 89 T N -3.722 110.775 114.554 -0.095 0.000 2.906 89 T HA 0.605 5.221 4.350 0.443 0.000 0.295 89 T C -0.318 174.329 174.700 -0.088 0.000 1.075 89 T CA -0.261 61.786 62.100 -0.089 0.000 1.005 89 T CB 1.603 70.431 68.868 -0.066 0.000 1.136 89 T HN 0.094 nan 8.240 nan 0.000 0.498 90 S N 1.089 116.741 115.700 -0.080 0.000 2.576 90 S HA 0.470 5.206 4.470 0.443 0.000 0.276 90 S C 0.134 174.655 174.600 -0.132 0.000 1.339 90 S CA -0.508 57.626 58.200 -0.110 0.000 1.039 90 S CB 0.539 63.680 63.200 -0.098 0.000 0.902 90 S HN 0.805 nan 8.310 nan 0.000 0.516 91 T N 2.450 116.884 114.554 -0.200 0.000 2.758 91 T HA 0.596 5.211 4.350 0.443 0.000 0.285 91 T C 0.663 175.251 174.700 -0.187 0.000 0.981 91 T CA -0.497 61.436 62.100 -0.279 0.000 0.965 91 T CB 1.265 69.789 68.868 -0.574 0.000 0.927 91 T HN 0.696 nan 8.240 nan 0.000 0.448 92 G N 0.763 109.506 108.800 -0.095 0.000 2.990 92 G HA2 0.410 4.636 3.960 0.443 0.000 0.208 92 G HA3 0.410 4.636 3.960 0.443 0.000 0.208 92 G C -0.466 174.471 174.900 0.062 0.000 1.334 92 G CA -0.720 44.381 45.100 0.001 0.000 1.024 92 G HN 0.800 nan 8.290 nan 0.000 0.574 93 H N -0.736 118.357 119.070 0.038 0.000 3.115 93 H HA 0.302 5.122 4.556 0.440 0.000 0.324 93 H C 1.509 176.893 175.328 0.093 0.000 1.007 93 H CA 1.826 57.916 56.048 0.069 0.000 1.385 93 H CB 0.293 30.090 29.762 0.059 0.000 1.351 93 H HN 1.261 nan 8.280 nan 0.000 0.592 94 G N 4.627 113.157 108.800 -0.451 0.000 2.153 94 G HA2 -0.312 3.914 3.960 0.443 0.000 0.252 94 G HA3 -0.312 3.914 3.960 0.443 0.000 0.252 94 G C 0.538 175.516 174.900 0.129 0.000 0.994 94 G CA 0.205 45.196 45.100 -0.182 0.000 0.698 94 G HN 1.081 nan 8.290 nan 0.000 0.521 95 W N -0.896 120.353 121.300 -0.085 0.000 4.706 95 W HA -0.199 4.722 4.660 0.435 0.000 0.366 95 W C -0.311 176.205 176.519 -0.004 0.000 1.382 95 W CA 1.240 58.566 57.345 -0.031 0.000 0.832 95 W CB -1.160 28.283 29.460 -0.029 0.000 2.504 95 W HN 0.458 nan 8.180 nan 0.000 1.403 96 Q N 1.664 121.488 119.800 0.041 0.000 2.322 96 Q HA 0.185 4.791 4.340 0.443 0.000 0.256 96 Q C 0.292 176.261 176.000 -0.053 0.000 0.960 96 Q CA 0.069 55.888 55.803 0.027 0.000 0.934 96 Q CB 1.440 30.220 28.738 0.069 0.000 1.200 96 Q HN 0.199 nan 8.270 nan 0.000 0.435 97 K N 1.398 121.763 120.400 -0.058 0.000 2.379 97 K HA 0.312 4.898 4.320 0.443 0.000 0.284 97 K C 0.207 176.791 176.600 -0.027 0.000 1.044 97 K CA -0.105 56.137 56.287 -0.076 0.000 0.974 97 K CB 0.518 32.985 32.500 -0.056 0.000 0.962 97 K HN 0.692 nan 8.250 nan 0.000 0.474 98 G N 3.362 112.144 108.800 -0.030 0.000 2.557 98 G HA2 0.223 4.449 3.960 0.443 0.000 0.292 98 G HA3 0.223 4.449 3.960 0.443 0.000 0.292 98 G C -1.720 173.187 174.900 0.011 0.000 1.237 98 G CA -1.139 43.964 45.100 0.005 0.000 0.978 98 G HN 0.592 nan 8.290 nan 0.000 0.498 99 P HA 0.130 nan 4.420 nan 0.000 0.235 99 P C 0.219 177.538 177.300 0.031 0.000 1.177 99 P CA 0.477 63.604 63.100 0.044 0.000 0.785 99 P CB 0.648 32.390 31.700 0.071 0.000 0.885 100 R N 0.049 120.567 120.500 0.031 0.000 2.795 100 R HA 0.298 4.904 4.340 0.443 0.000 0.275 100 R C -0.051 176.242 176.300 -0.012 0.000 0.981 100 R CA -0.824 55.272 56.100 -0.007 0.000 0.917 100 R CB 0.789 31.166 30.300 0.128 0.000 1.202 100 R HN 0.013 nan 8.270 nan 0.000 0.469 101 N N 0.879 119.518 118.700 -0.101 0.000 2.513 101 N HA 0.083 5.089 4.740 0.443 0.000 0.268 101 N C -0.826 174.844 175.510 0.267 0.000 1.180 101 N CA 0.067 53.113 53.050 -0.007 0.000 0.948 101 N CB 1.077 39.496 38.487 -0.113 0.000 1.083 101 N HN 0.576 nan 8.380 nan 0.000 0.455 102 A N 5.066 127.955 122.820 0.116 0.000 2.396 102 A HA 0.288 4.874 4.320 0.443 0.000 0.279 102 A C -2.022 175.685 177.584 0.205 0.000 1.165 102 A CA -1.141 50.969 52.037 0.122 0.000 0.824 102 A CB 0.031 18.929 19.000 -0.170 0.000 1.100 102 A HN 0.568 nan 8.150 nan 0.000 0.516 103 P HA 0.129 nan 4.420 nan 0.000 0.274 103 P C 0.232 177.620 177.300 0.147 0.000 1.231 103 P CA -0.072 63.106 63.100 0.130 0.000 0.790 103 P CB 0.640 32.279 31.700 -0.103 0.000 0.951 104 T N 0.509 115.097 114.554 0.056 0.000 2.930 104 T HA 0.010 4.625 4.350 0.443 0.000 0.306 104 T C 1.281 175.973 174.700 -0.012 0.000 1.045 104 T CA -0.256 61.875 62.100 0.051 0.000 1.134 104 T CB 0.090 68.958 68.868 0.000 0.000 0.961 104 T HN 0.199 nan 8.240 nan 0.000 0.545 105 V N 5.979 125.883 119.914 -0.017 0.000 2.667 105 V HA 0.171 4.557 4.120 0.443 0.000 0.252 105 V C 1.115 177.129 176.094 -0.134 0.000 1.065 105 V CA 1.132 63.354 62.300 -0.130 0.000 1.083 105 V CB -0.461 31.311 31.823 -0.085 0.000 0.692 105 V HN 0.727 nan 8.190 nan 0.000 0.468 106 L N 2.524 123.697 121.223 -0.084 0.000 2.513 106 L HA 0.184 4.790 4.340 0.443 0.000 0.272 106 L C 1.162 177.998 176.870 -0.057 0.000 1.187 106 L CA 0.409 55.200 54.840 -0.082 0.000 0.895 106 L CB -0.158 41.876 42.059 -0.042 0.000 1.147 106 L HN 0.440 nan 8.230 nan 0.000 0.483 107 N N 0.618 119.279 118.700 -0.064 0.000 2.778 107 N HA -0.228 4.778 4.740 0.443 0.000 0.249 107 N C 1.372 176.847 175.510 -0.058 0.000 1.069 107 N CA 1.240 54.307 53.050 0.028 0.000 0.831 107 N CB -1.030 37.588 38.487 0.220 0.000 1.142 107 N HN 0.863 nan 8.380 nan 0.000 0.573 108 S N -0.826 114.782 115.700 -0.152 0.000 2.419 108 S HA -0.066 4.669 4.470 0.443 0.000 0.233 108 S C 1.795 176.263 174.600 -0.219 0.000 1.016 108 S CA 1.214 59.316 58.200 -0.163 0.000 0.974 108 S CB -0.262 62.824 63.200 -0.191 0.000 0.786 108 S HN 0.254 nan 8.310 nan 0.000 0.492 109 V N 0.658 120.348 119.914 -0.373 0.000 2.568 109 V HA -0.096 4.290 4.120 0.443 0.000 0.253 109 V C 1.583 177.426 176.094 -0.419 0.000 1.072 109 V CA 1.663 63.684 62.300 -0.465 0.000 1.084 109 V CB -0.882 30.552 31.823 -0.649 0.000 0.676 109 V HN 0.580 nan 8.190 nan 0.000 0.469 110 F N 0.059 119.970 119.950 -0.065 0.000 2.789 110 F HA 0.264 5.058 4.527 0.444 0.000 0.300 110 F C 1.139 176.912 175.800 -0.046 0.000 1.132 110 F CA -0.461 57.512 58.000 -0.044 0.000 1.404 110 F CB -0.618 38.365 39.000 -0.028 0.000 1.114 110 F HN 0.215 nan 8.300 nan 0.000 0.584 111 N N -0.068 118.663 118.700 0.053 0.000 2.493 111 N HA 0.152 5.158 4.740 0.443 0.000 0.275 111 N C 1.359 176.846 175.510 -0.038 0.000 1.186 111 N CA 0.705 53.752 53.050 -0.004 0.000 0.978 111 N CB 1.166 39.614 38.487 -0.065 0.000 1.184 111 N HN 0.091 nan 8.380 nan 0.000 0.487 112 T N -3.473 111.048 114.554 -0.055 0.000 2.964 112 T HA 0.294 4.910 4.350 0.443 0.000 0.249 112 T C 0.644 175.290 174.700 -0.090 0.000 1.000 112 T CA -0.299 61.766 62.100 -0.058 0.000 0.992 112 T CB 0.101 68.950 68.868 -0.031 0.000 1.087 112 T HN 0.456 nan 8.240 nan 0.000 0.489 113 A N 2.107 124.821 122.820 -0.176 0.000 2.437 113 A HA 0.410 4.996 4.320 0.443 0.000 0.303 113 A C 1.185 178.669 177.584 -0.167 0.000 1.324 113 A CA -0.525 51.346 52.037 -0.276 0.000 0.983 113 A CB 0.032 18.599 19.000 -0.723 0.000 1.142 113 A HN 0.479 nan 8.150 nan 0.000 0.541 114 Q N 1.051 120.790 119.800 -0.101 0.000 2.378 114 Q HA 0.068 4.674 4.340 0.443 0.000 0.205 114 Q C -0.837 174.835 176.000 -0.546 0.000 0.954 114 Q CA 0.832 56.411 55.803 -0.372 0.000 0.901 114 Q CB 0.193 28.596 28.738 -0.557 0.000 0.981 114 Q HN 0.796 nan 8.270 nan 0.000 0.483 115 F N -2.577 117.467 119.950 0.156 0.000 2.561 115 F HA 0.196 4.989 4.527 0.444 0.000 0.321 115 F C 0.371 176.322 175.800 0.251 0.000 1.065 115 F CA -1.269 56.837 58.000 0.177 0.000 0.934 115 F CB 0.593 39.681 39.000 0.146 0.000 1.215 115 F HN -0.085 nan 8.300 nan 0.000 0.471 116 W N 0.623 122.157 121.300 0.389 0.000 2.363 116 W HA -0.084 4.839 4.660 0.438 0.000 0.296 116 W C 0.204 176.897 176.519 0.289 0.000 1.212 116 W CA 1.364 58.916 57.345 0.345 0.000 1.260 116 W CB 0.251 29.913 29.460 0.338 0.000 1.131 116 W HN 0.483 nan 8.180 nan 0.000 0.530 117 D N -2.620 117.993 120.400 0.355 0.000 2.742 117 D HA 0.494 5.400 4.640 0.443 0.000 0.262 117 D C -0.315 175.735 176.300 -0.417 0.000 1.240 117 D CA -0.088 53.796 54.000 -0.193 0.000 0.752 117 D CB 1.013 41.491 40.800 -0.535 0.000 1.290 117 D HN 0.033 nan 8.370 nan 0.000 0.420 118 G N -0.237 107.955 108.800 -1.013 0.000 2.315 118 G HA2 0.352 4.578 3.960 0.443 0.000 0.294 118 G HA3 0.352 4.578 3.960 0.443 0.000 0.294 118 G C -1.346 172.713 174.900 -1.402 0.000 1.300 118 G CA -1.132 43.346 45.100 -1.036 0.000 0.843 118 G HN 0.522 nan 8.290 nan 0.000 0.527 119 R N 0.153 120.213 120.500 -0.733 0.000 2.537 119 R HA 0.414 5.020 4.340 0.443 0.000 0.280 119 R C 1.637 177.688 176.300 -0.415 0.000 1.058 119 R CA 0.390 56.230 56.100 -0.432 0.000 1.057 119 R CB 1.157 31.359 30.300 -0.163 0.000 0.973 119 R HN 0.714 nan 8.270 nan 0.000 0.438 120 A N 4.355 126.989 122.820 -0.309 0.000 1.908 120 A HA -0.252 4.334 4.320 0.443 0.000 0.218 120 A C 1.902 179.364 177.584 -0.203 0.000 1.181 120 A CA 1.883 53.768 52.037 -0.254 0.000 0.627 120 A CB -0.384 18.524 19.000 -0.153 0.000 0.818 120 A HN 0.859 nan 8.150 nan 0.000 0.445 121 K N -1.054 119.254 120.400 -0.154 0.000 2.211 121 K HA -0.145 4.441 4.320 0.443 0.000 0.203 121 K C 0.827 177.345 176.600 -0.137 0.000 1.050 121 K CA 1.567 57.782 56.287 -0.119 0.000 0.945 121 K CB -0.262 32.187 32.500 -0.084 0.000 0.732 121 K HN 0.268 nan 8.250 nan 0.000 0.451 122 D N 1.377 121.664 120.400 -0.187 0.000 2.137 122 D HA -0.016 4.889 4.640 0.443 0.000 0.202 122 D C 1.998 178.167 176.300 -0.217 0.000 0.970 122 D CA 0.932 54.813 54.000 -0.199 0.000 0.837 122 D CB -0.003 40.647 40.800 -0.249 0.000 0.981 122 D HN 0.195 nan 8.370 nan 0.000 0.475 123 L N 0.554 121.589 121.223 -0.312 0.000 2.418 123 L HA 0.162 4.768 4.340 0.443 0.000 0.218 123 L C 1.040 177.789 176.870 -0.203 0.000 1.125 123 L CA -0.214 54.411 54.840 -0.358 0.000 0.835 123 L CB -0.159 41.410 42.059 -0.817 0.000 0.953 123 L HN -0.128 nan 8.230 nan 0.000 0.454 124 A N 0.499 123.222 122.820 -0.161 0.000 2.477 124 A HA 0.381 4.967 4.320 0.443 0.000 0.246 124 A C 1.183 178.741 177.584 -0.043 0.000 1.078 124 A CA 0.669 52.659 52.037 -0.079 0.000 0.770 124 A CB -0.074 18.880 19.000 -0.077 0.000 1.011 124 A HN 0.505 nan 8.150 nan 0.000 0.494 125 E N 0.665 120.859 120.200 -0.011 0.000 2.791 125 E HA -0.189 4.427 4.350 0.443 0.000 0.271 125 E C 0.179 176.787 176.600 0.013 0.000 1.044 125 E CA 1.532 57.932 56.400 0.000 0.000 0.814 125 E CB -2.612 27.081 29.700 -0.011 0.000 1.400 125 E HN 0.813 nan 8.360 nan 0.000 0.423 126 Q N -1.008 118.812 119.800 0.033 0.000 2.364 126 Q HA 0.639 5.244 4.340 0.443 0.000 0.267 126 Q C 0.446 176.480 176.000 0.056 0.000 0.999 126 Q CA 0.759 56.599 55.803 0.062 0.000 0.886 126 Q CB 1.446 30.259 28.738 0.124 0.000 1.243 126 Q HN 1.167 nan 8.270 nan 0.000 0.415 127 A N 1.473 124.325 122.820 0.053 0.000 2.320 127 A HA 0.614 5.199 4.320 0.443 0.000 0.334 127 A C -0.162 177.447 177.584 0.042 0.000 1.147 127 A CA -0.511 51.550 52.037 0.040 0.000 0.820 127 A CB 0.633 19.652 19.000 0.031 0.000 1.218 127 A HN 0.656 nan 8.150 nan 0.000 0.482 128 K N 0.705 121.119 120.400 0.023 0.000 2.412 128 K HA 0.513 5.099 4.320 0.443 0.000 0.284 128 K C 0.380 176.988 176.600 0.014 0.000 1.046 128 K CA 0.293 56.583 56.287 0.006 0.000 0.999 128 K CB 0.092 32.587 32.500 -0.008 0.000 0.941 128 K HN 1.761 nan 8.250 nan 0.000 0.474 129 G N 2.545 111.353 108.800 0.014 0.000 2.600 129 G HA2 0.767 4.993 3.960 0.443 0.000 0.303 129 G HA3 0.767 4.993 3.960 0.443 0.000 0.303 129 G C -2.528 172.390 174.900 0.031 0.000 1.253 129 G CA -1.233 43.890 45.100 0.037 0.000 0.974 129 G HN 0.628 nan 8.290 nan 0.000 0.483 130 P HA 0.198 nan 4.420 nan 0.000 0.272 130 P C 0.219 177.577 177.300 0.097 0.000 1.230 130 P CA -0.301 62.848 63.100 0.081 0.000 0.788 130 P CB 1.413 33.213 31.700 0.167 0.000 0.949 131 V N 2.306 122.246 119.914 0.044 0.000 2.557 131 V HA -0.035 4.351 4.120 0.443 0.000 0.301 131 V C -0.130 176.080 176.094 0.193 0.000 1.026 131 V CA 0.675 63.009 62.300 0.057 0.000 1.137 131 V CB -0.664 31.155 31.823 -0.006 0.000 0.917 131 V HN 0.459 nan 8.190 nan 0.000 0.484 132 Q N 5.668 125.583 119.800 0.191 0.000 2.327 132 Q HA 0.674 5.280 4.340 0.443 0.000 0.270 132 Q C -0.321 175.774 176.000 0.157 0.000 1.022 132 Q CA -0.214 55.724 55.803 0.226 0.000 0.773 132 Q CB 2.030 30.862 28.738 0.157 0.000 1.251 132 Q HN 0.899 nan 8.270 nan 0.000 0.457 133 A N 3.780 126.688 122.820 0.146 0.000 3.201 133 A HA 0.320 4.906 4.320 0.443 0.000 0.312 133 A C -1.799 175.836 177.584 0.086 0.000 1.011 133 A CA -1.062 51.041 52.037 0.110 0.000 0.987 133 A CB 0.215 19.271 19.000 0.093 0.000 1.060 133 A HN 0.470 nan 8.150 nan 0.000 0.505 134 P HA -0.109 nan 4.420 nan 0.000 0.217 134 P C 1.522 178.837 177.300 0.026 0.000 1.151 134 P CA 1.147 64.269 63.100 0.036 0.000 0.828 134 P CB 0.149 31.859 31.700 0.016 0.000 0.788 135 V N 0.497 120.437 119.914 0.044 0.000 2.379 135 V HA -0.177 4.208 4.120 0.443 0.000 0.245 135 V C 2.518 178.650 176.094 0.063 0.000 1.044 135 V CA 1.945 64.273 62.300 0.047 0.000 1.036 135 V CB -1.356 30.501 31.823 0.056 0.000 0.664 135 V HN 0.053 nan 8.190 nan 0.000 0.453 136 E N -0.034 120.206 120.200 0.068 0.000 2.072 136 E HA -0.109 4.507 4.350 0.443 0.000 0.191 136 E C 2.053 178.707 176.600 0.089 0.000 0.985 136 E CA 1.509 57.952 56.400 0.071 0.000 0.801 136 E CB -0.179 29.555 29.700 0.058 0.000 0.750 136 E HN 0.520 nan 8.360 nan 0.000 0.452 137 M N -1.072 118.570 119.600 0.069 0.000 2.421 137 M HA 0.184 4.929 4.480 0.443 0.000 0.258 137 M C 0.235 176.540 176.300 0.009 0.000 1.122 137 M CA 0.001 55.342 55.300 0.069 0.000 1.078 137 M CB 0.478 33.114 32.600 0.061 0.000 1.380 137 M HN -0.027 nan 8.290 nan 0.000 0.499 138 N N 1.458 120.125 118.700 -0.056 0.000 2.741 138 N HA -0.154 4.851 4.740 0.443 0.000 0.251 138 N C -1.150 174.285 175.510 -0.126 0.000 1.112 138 N CA 0.436 53.370 53.050 -0.193 0.000 0.750 138 N CB -0.872 37.223 38.487 -0.654 0.000 1.119 138 N HN 0.281 nan 8.380 nan 0.000 0.561 139 N N -0.692 117.988 118.700 -0.033 0.000 2.319 139 N HA 0.454 5.459 4.740 0.443 0.000 0.305 139 N C -0.376 175.137 175.510 0.005 0.000 1.103 139 N CA 0.031 53.081 53.050 0.001 0.000 0.815 139 N CB 1.369 39.886 38.487 0.050 0.000 1.288 139 N HN 0.284 nan 8.380 nan 0.000 0.493 140 T N -1.338 113.210 114.554 -0.010 0.000 2.874 140 T HA 0.392 5.007 4.350 0.443 0.000 0.281 140 T C -1.823 172.852 174.700 -0.042 0.000 0.994 140 T CA -1.478 60.595 62.100 -0.045 0.000 1.015 140 T CB 1.546 70.380 68.868 -0.057 0.000 1.028 140 T HN 0.173 nan 8.240 nan 0.000 0.523 141 P HA -0.085 nan 4.420 nan 0.000 0.215 141 P C 1.090 178.370 177.300 -0.033 0.000 1.153 141 P CA 1.109 64.055 63.100 -0.256 0.000 0.853 141 P CB -0.016 31.228 31.700 -0.759 0.000 0.788 142 D N -0.972 119.388 120.400 -0.066 0.000 2.144 142 D HA -0.178 4.728 4.640 0.443 0.000 0.199 142 D C 1.982 178.283 176.300 0.002 0.000 0.984 142 D CA 1.226 55.209 54.000 -0.028 0.000 0.834 142 D CB -0.353 40.423 40.800 -0.040 0.000 0.955 142 D HN 0.146 nan 8.370 nan 0.000 0.465 143 Q N -0.471 119.334 119.800 0.008 0.000 2.124 143 Q HA -0.111 4.495 4.340 0.443 0.000 0.202 143 Q C 2.356 178.384 176.000 0.046 0.000 0.977 143 Q CA 1.133 56.952 55.803 0.027 0.000 0.850 143 Q CB 0.064 28.818 28.738 0.025 0.000 0.901 143 Q HN 0.232 nan 8.270 nan 0.000 0.429 144 V N 0.070 120.027 119.914 0.071 0.000 2.295 144 V HA -0.240 4.146 4.120 0.443 0.000 0.246 144 V C 2.206 178.312 176.094 0.020 0.000 1.049 144 V CA 1.507 63.851 62.300 0.073 0.000 1.024 144 V CB -0.472 31.449 31.823 0.163 0.000 0.648 144 V HN 0.196 nan 8.190 nan 0.000 0.447 145 V N -0.371 119.560 119.914 0.028 0.000 2.343 145 V HA -0.292 4.094 4.120 0.443 0.000 0.247 145 V C 2.445 178.509 176.094 -0.050 0.000 1.051 145 V CA 2.058 64.332 62.300 -0.044 0.000 1.036 145 V CB -0.736 31.067 31.823 -0.033 0.000 0.654 145 V HN 0.527 nan 8.190 nan 0.000 0.451 146 K N -0.263 120.127 120.400 -0.015 0.000 2.044 146 K HA -0.200 4.386 4.320 0.443 0.000 0.210 146 K C 2.244 178.850 176.600 0.012 0.000 1.049 146 K CA 2.069 58.355 56.287 -0.002 0.000 0.927 146 K CB -0.497 32.011 32.500 0.012 0.000 0.713 146 K HN 0.479 nan 8.250 nan 0.000 0.443 147 T N 1.856 116.423 114.554 0.021 0.000 2.746 147 T HA -0.098 4.518 4.350 0.443 0.000 0.267 147 T C 1.859 176.576 174.700 0.028 0.000 1.039 147 T CA 1.071 63.194 62.100 0.038 0.000 1.142 147 T CB -0.154 68.738 68.868 0.041 0.000 0.866 147 T HN 0.113 nan 8.240 nan 0.000 0.444 148 L N 0.730 121.933 121.223 -0.033 0.000 2.056 148 L HA -0.059 4.546 4.340 0.443 0.000 0.207 148 L C 2.322 179.206 176.870 0.024 0.000 1.078 148 L CA 1.296 56.105 54.840 -0.052 0.000 0.749 148 L CB -0.618 41.310 42.059 -0.218 0.000 0.901 148 L HN 0.300 nan 8.230 nan 0.000 0.433 149 N N -0.571 118.113 118.700 -0.026 0.000 2.453 149 N HA -0.146 4.860 4.740 0.443 0.000 0.183 149 N C 1.822 177.355 175.510 0.039 0.000 1.041 149 N CA 1.023 54.069 53.050 -0.006 0.000 0.900 149 N CB 0.086 38.553 38.487 -0.033 0.000 0.961 149 N HN 0.295 nan 8.380 nan 0.000 0.443 150 S N -0.094 115.639 115.700 0.054 0.000 2.561 150 S HA 0.084 4.820 4.470 0.443 0.000 0.225 150 S C 0.524 175.174 174.600 0.083 0.000 0.977 150 S CA 0.158 58.396 58.200 0.063 0.000 0.926 150 S CB -0.114 63.124 63.200 0.064 0.000 0.769 150 S HN 0.141 nan 8.310 nan 0.000 0.533 151 I N 2.121 122.765 120.570 0.123 0.000 2.405 151 I HA 0.334 4.770 4.170 0.443 0.000 0.280 151 I C -2.060 174.130 176.117 0.121 0.000 1.027 151 I CA -2.561 58.817 61.300 0.130 0.000 1.161 151 I CB 2.083 40.210 38.000 0.212 0.000 1.300 151 I HN -0.086 nan 8.210 nan 0.000 0.463 152 P HA -0.181 nan 4.420 nan 0.000 0.217 152 P C 0.800 178.141 177.300 0.067 0.000 1.151 152 P CA 1.388 64.527 63.100 0.065 0.000 0.849 152 P CB 0.252 31.974 31.700 0.037 0.000 0.787 153 D N -2.334 118.076 120.400 0.017 0.000 2.144 153 D HA -0.154 4.751 4.640 0.443 0.000 0.200 153 D C 1.835 178.152 176.300 0.029 0.000 0.978 153 D CA 1.130 55.113 54.000 -0.029 0.000 0.833 153 D CB -0.794 39.924 40.800 -0.135 0.000 0.961 153 D HN 0.199 nan 8.370 nan 0.000 0.470 154 Y N 0.706 121.073 120.300 0.112 0.000 2.163 154 Y HA -0.125 4.685 4.550 0.435 0.000 0.288 154 Y C 2.516 178.607 175.900 0.319 0.000 1.136 154 Y CA 0.251 58.478 58.100 0.213 0.000 1.147 154 Y CB -0.775 37.824 38.460 0.233 0.000 0.987 154 Y HN -0.170 nan 8.280 nan 0.000 0.509 155 V N -0.156 119.969 119.914 0.353 0.000 2.282 155 V HA -0.375 4.011 4.120 0.443 0.000 0.249 155 V C 2.522 178.763 176.094 0.245 0.000 1.057 155 V CA 1.935 64.382 62.300 0.246 0.000 1.032 155 V CB -1.461 30.439 31.823 0.129 0.000 0.645 155 V HN 0.448 nan 8.190 nan 0.000 0.447 156 A N -0.570 122.357 122.820 0.178 0.000 1.898 156 A HA -0.129 4.456 4.320 0.443 0.000 0.216 156 A C 2.218 179.885 177.584 0.137 0.000 1.181 156 A CA 1.711 53.825 52.037 0.127 0.000 0.620 156 A CB -0.502 18.541 19.000 0.072 0.000 0.819 156 A HN 0.502 nan 8.150 nan 0.000 0.442 157 L N -2.176 119.138 121.223 0.152 0.000 2.056 157 L HA -0.146 4.460 4.340 0.443 0.000 0.207 157 L C 2.436 179.366 176.870 0.100 0.000 1.078 157 L CA 1.184 56.076 54.840 0.086 0.000 0.749 157 L CB -0.489 41.603 42.059 0.055 0.000 0.901 157 L HN 0.384 nan 8.230 nan 0.000 0.433 158 F N 0.439 120.499 119.950 0.183 0.000 2.171 158 F HA -0.235 4.557 4.527 0.441 0.000 0.300 158 F C 2.504 178.457 175.800 0.256 0.000 1.090 158 F CA 1.500 59.663 58.000 0.271 0.000 1.293 158 F CB -0.245 38.873 39.000 0.196 0.000 1.013 158 F HN -0.076 nan 8.300 nan 0.000 0.486 159 K N 0.101 120.696 120.400 0.324 0.000 2.057 159 K HA -0.171 4.415 4.320 0.443 0.000 0.207 159 K C 1.961 178.641 176.600 0.134 0.000 1.049 159 K CA 1.382 57.794 56.287 0.209 0.000 0.931 159 K CB -0.147 32.440 32.500 0.145 0.000 0.714 159 K HN 0.216 nan 8.250 nan 0.000 0.440 160 K N 0.310 120.760 120.400 0.083 0.000 2.057 160 K HA -0.069 4.517 4.320 0.443 0.000 0.206 160 K C 2.156 178.720 176.600 -0.060 0.000 1.050 160 K CA 1.259 57.552 56.287 0.009 0.000 0.935 160 K CB -0.067 32.426 32.500 -0.011 0.000 0.715 160 K HN 0.097 nan 8.250 nan 0.000 0.439 161 A N 0.495 123.243 122.820 -0.120 0.000 2.016 161 A HA -0.005 4.581 4.320 0.443 0.000 0.217 161 A C 0.605 177.795 177.584 -0.657 0.000 1.162 161 A CA 0.847 52.636 52.037 -0.413 0.000 0.662 161 A CB -0.034 18.625 19.000 -0.568 0.000 0.812 161 A HN 0.199 nan 8.150 nan 0.000 0.450 162 F N 0.981 120.955 119.950 0.040 0.000 2.471 162 F HA 0.299 5.090 4.527 0.440 0.000 0.318 162 F C -2.416 173.418 175.800 0.056 0.000 1.308 162 F CA -2.911 55.125 58.000 0.061 0.000 1.162 162 F CB 0.893 39.962 39.000 0.114 0.000 1.383 162 F HN 0.025 nan 8.300 nan 0.000 0.552 163 P HA 0.178 nan 4.420 nan 0.000 0.271 163 P C 0.896 178.252 177.300 0.093 0.000 1.218 163 P CA 0.663 63.815 63.100 0.086 0.000 0.780 163 P CB 1.448 33.169 31.700 0.034 0.000 0.901 164 G N 1.433 110.279 108.800 0.077 0.000 2.179 164 G HA2 -0.221 4.005 3.960 0.443 0.000 0.260 164 G HA3 -0.221 4.005 3.960 0.443 0.000 0.260 164 G C -0.184 174.757 174.900 0.069 0.000 0.977 164 G CA -0.070 45.068 45.100 0.063 0.000 0.641 164 G HN 0.644 nan 8.290 nan 0.000 0.533 165 E N 0.211 120.466 120.200 0.092 0.000 2.134 165 E HA 0.431 5.047 4.350 0.443 0.000 0.278 165 E C 0.961 177.597 176.600 0.061 0.000 0.959 165 E CA -0.749 55.697 56.400 0.077 0.000 0.783 165 E CB 1.559 31.316 29.700 0.096 0.000 1.095 165 E HN 0.182 nan 8.360 nan 0.000 0.399 166 K N 1.216 121.639 120.400 0.038 0.000 2.044 166 K HA -0.177 4.409 4.320 0.443 0.000 0.210 166 K C 0.394 177.009 176.600 0.024 0.000 1.049 166 K CA 1.343 57.647 56.287 0.028 0.000 0.927 166 K CB 0.115 32.624 32.500 0.017 0.000 0.713 166 K HN 0.383 nan 8.250 nan 0.000 0.443 167 D N -0.890 119.516 120.400 0.010 0.000 2.408 167 D HA 0.117 5.022 4.640 0.443 0.000 0.261 167 D C -2.069 174.213 176.300 -0.031 0.000 1.190 167 D CA -2.041 51.952 54.000 -0.011 0.000 0.910 167 D CB 1.453 42.235 40.800 -0.030 0.000 1.097 167 D HN -0.068 nan 8.370 nan 0.000 0.522 168 P HA 0.018 nan 4.420 nan 0.000 0.240 168 P C 0.331 177.527 177.300 -0.173 0.000 1.190 168 P CA 0.008 63.114 63.100 0.010 0.000 0.781 168 P CB 0.483 32.322 31.700 0.232 0.000 0.931 169 V N 2.309 122.036 119.914 -0.311 0.000 2.287 169 V HA 0.144 4.530 4.120 0.443 0.000 0.246 169 V C 0.891 176.713 176.094 -0.453 0.000 1.165 169 V CA 0.368 62.241 62.300 -0.712 0.000 1.088 169 V CB -0.907 30.578 31.823 -0.564 0.000 1.242 169 V HN 0.291 nan 8.190 nan 0.000 0.497 170 T N -0.197 114.109 114.554 -0.413 0.000 2.916 170 T HA 0.488 5.104 4.350 0.443 0.000 0.292 170 T C 0.511 175.134 174.700 -0.128 0.000 1.064 170 T CA -0.587 61.393 62.100 -0.199 0.000 1.011 170 T CB 1.645 70.433 68.868 -0.134 0.000 1.152 170 T HN 0.115 nan 8.240 nan 0.000 0.510 171 F N 0.963 120.825 119.950 -0.147 0.000 2.171 171 F HA -0.017 4.777 4.527 0.445 0.000 0.300 171 F C 2.005 177.766 175.800 -0.064 0.000 1.090 171 F CA 2.079 60.025 58.000 -0.091 0.000 1.293 171 F CB -0.219 38.741 39.000 -0.067 0.000 1.013 171 F HN 0.837 nan 8.300 nan 0.000 0.486 172 D N -0.326 120.125 120.400 0.085 0.000 2.117 172 D HA -0.195 4.711 4.640 0.443 0.000 0.198 172 D C 1.905 178.145 176.300 -0.100 0.000 0.982 172 D CA 1.460 55.465 54.000 0.010 0.000 0.828 172 D CB -0.209 40.601 40.800 0.017 0.000 0.967 172 D HN 0.126 nan 8.370 nan 0.000 0.464 173 N N -0.109 118.465 118.700 -0.211 0.000 2.188 173 N HA -0.130 4.876 4.740 0.443 0.000 0.184 173 N C 1.735 177.223 175.510 -0.037 0.000 1.018 173 N CA 0.556 53.340 53.050 -0.444 0.000 0.858 173 N CB -0.403 37.528 38.487 -0.928 0.000 0.989 173 N HN 0.358 nan 8.380 nan 0.000 0.426 174 M N 0.668 120.305 119.600 0.062 0.000 2.073 174 M HA -0.193 4.553 4.480 0.443 0.000 0.258 174 M C 1.863 178.133 176.300 -0.049 0.000 1.070 174 M CA 1.834 57.197 55.300 0.104 0.000 1.103 174 M CB -0.111 32.414 32.600 -0.126 0.000 1.321 174 M HN 0.163 nan 8.290 nan 0.000 0.405 175 A N 0.356 123.065 122.820 -0.185 0.000 1.902 175 A HA -0.200 4.386 4.320 0.443 0.000 0.217 175 A C 2.054 179.630 177.584 -0.013 0.000 1.181 175 A CA 1.982 53.932 52.037 -0.144 0.000 0.623 175 A CB -0.639 18.256 19.000 -0.173 0.000 0.818 175 A HN 0.597 nan 8.150 nan 0.000 0.443 176 K N -0.375 120.051 120.400 0.044 0.000 2.063 176 K HA -0.126 4.460 4.320 0.443 0.000 0.208 176 K C 2.315 179.018 176.600 0.172 0.000 1.048 176 K CA 1.226 57.594 56.287 0.135 0.000 0.928 176 K CB -0.328 32.321 32.500 0.249 0.000 0.713 176 K HN 0.463 nan 8.250 nan 0.000 0.442 177 A N 1.363 124.321 122.820 0.229 0.000 1.873 177 A HA -0.139 4.446 4.320 0.443 0.000 0.215 177 A C 2.111 179.747 177.584 0.087 0.000 1.186 177 A CA 1.261 53.377 52.037 0.131 0.000 0.616 177 A CB -0.567 18.468 19.000 0.058 0.000 0.823 177 A HN 0.180 nan 8.150 nan 0.000 0.442 178 I N -0.351 120.269 120.570 0.083 0.000 2.208 178 I HA -0.285 4.151 4.170 0.443 0.000 0.245 178 I C 2.491 178.674 176.117 0.111 0.000 1.097 178 I CA 1.686 63.068 61.300 0.136 0.000 1.363 178 I CB -0.432 37.631 38.000 0.105 0.000 1.051 178 I HN 0.445 nan 8.210 nan 0.000 0.413 179 E N 0.316 120.541 120.200 0.042 0.000 2.077 179 E HA -0.196 4.420 4.350 0.443 0.000 0.193 179 E C 2.283 178.858 176.600 -0.041 0.000 0.989 179 E CA 1.827 58.216 56.400 -0.018 0.000 0.800 179 E CB -0.103 29.583 29.700 -0.024 0.000 0.746 179 E HN 0.522 nan 8.360 nan 0.000 0.452 180 V N -0.475 119.439 119.914 -0.000 0.000 2.515 180 V HA -0.205 4.181 4.120 0.443 0.000 0.250 180 V C 2.112 178.202 176.094 -0.007 0.000 1.058 180 V CA 1.432 63.718 62.300 -0.022 0.000 1.064 180 V CB -0.789 31.023 31.823 -0.018 0.000 0.675 180 V HN 0.144 nan 8.190 nan 0.000 0.461 181 F N 2.308 122.196 119.950 -0.104 0.000 2.113 181 F HA -0.031 4.752 4.527 0.427 0.000 0.297 181 F C 2.322 178.009 175.800 -0.188 0.000 1.103 181 F CA 2.126 60.046 58.000 -0.134 0.000 1.248 181 F CB -0.499 38.426 39.000 -0.125 0.000 0.999 181 F HN 0.212 nan 8.300 nan 0.000 0.475 182 E N 0.245 120.198 120.200 -0.411 0.000 2.160 182 E HA -0.196 4.420 4.350 0.443 0.000 0.195 182 E C 2.290 178.629 176.600 -0.435 0.000 0.991 182 E CA 0.929 57.017 56.400 -0.520 0.000 0.810 182 E CB -0.421 29.107 29.700 -0.287 0.000 0.742 182 E HN 0.499 nan 8.360 nan 0.000 0.466 183 A N 1.146 123.774 122.820 -0.320 0.000 2.070 183 A HA -0.174 4.412 4.320 0.443 0.000 0.220 183 A C 2.347 179.764 177.584 -0.278 0.000 1.159 183 A CA 1.862 53.719 52.037 -0.300 0.000 0.656 183 A CB -0.769 18.107 19.000 -0.206 0.000 0.800 183 A HN 0.386 nan 8.150 nan 0.000 0.453 184 T N -2.689 111.684 114.554 -0.302 0.000 3.081 184 T HA 0.253 4.868 4.350 0.443 0.000 0.255 184 T C 0.733 175.265 174.700 -0.281 0.000 1.113 184 T CA 0.116 62.072 62.100 -0.240 0.000 1.082 184 T CB -0.379 68.381 68.868 -0.179 0.000 0.939 184 T HN 0.245 nan 8.240 nan 0.000 0.506 185 L N 3.303 124.282 121.223 -0.407 0.000 2.583 185 L HA 0.482 5.088 4.340 0.443 0.000 0.239 185 L C 0.083 176.826 176.870 -0.213 0.000 1.347 185 L CA -0.606 54.024 54.840 -0.350 0.000 1.246 185 L CB -0.659 41.101 42.059 -0.499 0.000 1.496 185 L HN 0.469 nan 8.230 nan 0.000 0.413 186 I N -1.985 118.509 120.570 -0.125 0.000 2.910 186 I HA 0.643 5.079 4.170 0.443 0.000 0.310 186 I C 0.201 176.324 176.117 0.009 0.000 1.043 186 I CA -0.547 60.747 61.300 -0.011 0.000 1.053 186 I CB 2.436 40.489 38.000 0.088 0.000 1.242 186 I HN 0.103 nan 8.210 nan 0.000 0.452 187 T N 0.993 115.574 114.554 0.044 0.000 3.317 187 T HA 0.510 5.126 4.350 0.443 0.000 0.361 187 T C -2.526 172.185 174.700 0.019 0.000 1.499 187 T CA -1.602 60.509 62.100 0.018 0.000 1.529 187 T CB 0.336 69.208 68.868 0.007 0.000 0.997 187 T HN 0.512 nan 8.240 nan 0.000 0.624 188 P HA 0.363 nan 4.420 nan 0.000 0.275 188 P C -0.305 176.991 177.300 -0.005 0.000 1.266 188 P CA 0.188 63.289 63.100 0.001 0.000 0.793 188 P CB 0.381 32.082 31.700 0.002 0.000 1.074 189 D N -2.936 117.456 120.400 -0.014 0.000 2.981 189 D HA -0.129 4.777 4.640 0.443 0.000 0.223 189 D C 0.027 176.324 176.300 -0.004 0.000 1.151 189 D CA 1.119 55.113 54.000 -0.011 0.000 0.827 189 D CB -2.315 38.481 40.800 -0.006 0.000 1.101 189 D HN 0.539 nan 8.370 nan 0.000 0.426 190 S N -1.112 114.586 115.700 -0.004 0.000 2.566 190 S HA 0.267 5.003 4.470 0.443 0.000 0.280 190 S C -1.280 173.333 174.600 0.022 0.000 1.343 190 S CA -0.786 57.416 58.200 0.002 0.000 1.036 190 S CB 1.502 64.701 63.200 -0.002 0.000 0.866 190 S HN -0.170 nan 8.310 nan 0.000 0.526 191 P HA -0.135 nan 4.420 nan 0.000 0.217 191 P C 1.181 178.560 177.300 0.131 0.000 1.151 191 P CA 0.990 64.125 63.100 0.058 0.000 0.849 191 P CB -0.097 31.622 31.700 0.033 0.000 0.787 192 F N 0.949 120.862 119.950 -0.062 0.000 2.134 192 F HA -0.172 4.620 4.527 0.442 0.000 0.299 192 F C 1.605 177.438 175.800 0.054 0.000 1.097 192 F CA 1.615 59.596 58.000 -0.032 0.000 1.264 192 F CB -0.936 37.964 39.000 -0.168 0.000 1.001 192 F HN -0.156 nan 8.300 nan 0.000 0.479 193 D N -0.269 120.082 120.400 -0.081 0.000 2.144 193 D HA -0.160 4.745 4.640 0.443 0.000 0.199 193 D C 2.242 178.474 176.300 -0.112 0.000 0.984 193 D CA 1.077 54.976 54.000 -0.169 0.000 0.834 193 D CB -0.298 40.451 40.800 -0.085 0.000 0.955 193 D HN 0.313 nan 8.370 nan 0.000 0.465 194 Q N -0.623 119.160 119.800 -0.029 0.000 2.167 194 Q HA -0.142 4.464 4.340 0.443 0.000 0.202 194 Q C 2.072 178.078 176.000 0.010 0.000 0.970 194 Q CA 0.725 56.523 55.803 -0.008 0.000 0.855 194 Q CB -0.642 28.108 28.738 0.019 0.000 0.911 194 Q HN 0.529 nan 8.270 nan 0.000 0.438 195 Y N 1.136 121.385 120.300 -0.086 0.000 2.181 195 Y HA -0.169 4.647 4.550 0.443 0.000 0.288 195 Y C 2.010 177.822 175.900 -0.147 0.000 1.146 195 Y CA 1.202 59.259 58.100 -0.072 0.000 1.164 195 Y CB -0.220 38.251 38.460 0.018 0.000 0.982 195 Y HN -0.003 nan 8.280 nan 0.000 0.515 196 L N 0.215 121.326 121.223 -0.186 0.000 2.083 196 L HA -0.235 4.371 4.340 0.443 0.000 0.209 196 L C 2.152 178.901 176.870 -0.202 0.000 1.083 196 L CA 1.659 56.339 54.840 -0.267 0.000 0.752 196 L CB -0.442 41.404 42.059 -0.354 0.000 0.899 196 L HN 0.162 nan 8.230 nan 0.000 0.433 197 K N -0.649 119.656 120.400 -0.158 0.000 2.486 197 K HA 0.047 4.632 4.320 0.443 0.000 0.194 197 K C 1.236 177.764 176.600 -0.119 0.000 1.033 197 K CA 0.656 56.873 56.287 -0.116 0.000 1.004 197 K CB 0.290 32.740 32.500 -0.083 0.000 0.798 197 K HN 0.468 nan 8.250 nan 0.000 0.495 198 G N 1.202 109.903 108.800 -0.166 0.000 2.551 198 G HA2 -0.192 4.034 3.960 0.443 0.000 0.186 198 G HA3 -0.192 4.034 3.960 0.443 0.000 0.186 198 G C -0.209 174.600 174.900 -0.152 0.000 1.002 198 G CA -0.627 44.373 45.100 -0.166 0.000 0.723 198 G HN 0.133 nan 8.290 nan 0.000 0.481 199 K N 1.870 122.207 120.400 -0.104 0.000 2.183 199 K HA 0.389 4.975 4.320 0.443 0.000 0.272 199 K C 1.579 178.190 176.600 0.018 0.000 1.113 199 K CA -0.363 55.904 56.287 -0.033 0.000 0.949 199 K CB 0.098 32.603 32.500 0.008 0.000 1.365 199 K HN 0.207 nan 8.250 nan 0.000 0.420 200 K N 1.854 122.248 120.400 -0.010 0.000 2.074 200 K HA -0.171 4.415 4.320 0.443 0.000 0.209 200 K C 0.890 177.645 176.600 0.257 0.000 1.048 200 K CA 1.560 57.923 56.287 0.127 0.000 0.926 200 K CB 0.112 32.654 32.500 0.070 0.000 0.713 200 K HN 0.425 nan 8.250 nan 0.000 0.444 201 K N 0.159 120.640 120.400 0.136 0.000 2.505 201 K HA 0.069 4.655 4.320 0.443 0.000 0.192 201 K C 1.617 178.281 176.600 0.106 0.000 1.025 201 K CA 0.191 56.543 56.287 0.108 0.000 1.086 201 K CB 0.306 32.844 32.500 0.063 0.000 0.840 201 K HN 0.123 nan 8.250 nan 0.000 0.514 202 A N 1.108 124.015 122.820 0.146 0.000 1.972 202 A HA -0.044 4.542 4.320 0.443 0.000 0.219 202 A C 0.951 178.599 177.584 0.107 0.000 1.169 202 A CA 0.824 52.935 52.037 0.124 0.000 0.635 202 A CB -0.153 18.937 19.000 0.150 0.000 0.810 202 A HN 0.173 nan 8.150 nan 0.000 0.446 203 L N 1.311 122.607 121.223 0.122 0.000 2.307 203 L HA 0.315 4.921 4.340 0.443 0.000 0.282 203 L C -0.191 176.699 176.870 0.033 0.000 1.051 203 L CA -1.012 53.843 54.840 0.025 0.000 0.804 203 L CB 1.234 43.217 42.059 -0.126 0.000 1.197 203 L HN 0.424 nan 8.230 nan 0.000 0.431 204 D N 1.669 122.078 120.400 0.014 0.000 2.447 204 D HA 0.122 5.027 4.640 0.443 0.000 0.265 204 D C 1.251 177.556 176.300 0.008 0.000 1.250 204 D CA -0.157 53.853 54.000 0.016 0.000 1.046 204 D CB 0.614 41.420 40.800 0.010 0.000 1.095 204 D HN 0.509 nan 8.370 nan 0.000 0.555 205 G N -0.752 108.055 108.800 0.011 0.000 2.446 205 G HA2 -0.354 3.872 3.960 0.443 0.000 0.217 205 G HA3 -0.354 3.872 3.960 0.443 0.000 0.217 205 G C 1.355 176.253 174.900 -0.002 0.000 1.168 205 G CA 1.120 46.225 45.100 0.008 0.000 0.771 205 G HN 0.584 nan 8.290 nan 0.000 0.551 206 K N 0.013 120.412 120.400 -0.001 0.000 2.057 206 K HA -0.071 4.515 4.320 0.443 0.000 0.206 206 K C 2.666 179.264 176.600 -0.004 0.000 1.050 206 K CA 1.286 57.571 56.287 -0.002 0.000 0.935 206 K CB -0.158 32.342 32.500 0.001 0.000 0.715 206 K HN 0.387 nan 8.250 nan 0.000 0.439 207 Q N -0.463 119.334 119.800 -0.004 0.000 2.119 207 Q HA -0.108 4.498 4.340 0.443 0.000 0.201 207 Q C 1.936 177.915 176.000 -0.036 0.000 0.972 207 Q CA 1.892 57.703 55.803 0.013 0.000 0.847 207 Q CB 0.034 28.773 28.738 0.002 0.000 0.903 207 Q HN 0.345 nan 8.270 nan 0.000 0.433 208 T N 0.915 115.425 114.554 -0.072 0.000 2.737 208 T HA -0.132 4.483 4.350 0.443 0.000 0.265 208 T C 1.975 176.612 174.700 -0.105 0.000 1.038 208 T CA 1.178 63.207 62.100 -0.118 0.000 1.144 208 T CB -0.328 68.513 68.868 -0.046 0.000 0.866 208 T HN 0.388 nan 8.240 nan 0.000 0.434 209 A N 1.554 124.340 122.820 -0.057 0.000 1.908 209 A HA 0.047 4.633 4.320 0.443 0.000 0.218 209 A C 2.636 180.179 177.584 -0.068 0.000 1.181 209 A CA 1.971 53.981 52.037 -0.045 0.000 0.627 209 A CB -1.445 17.543 19.000 -0.019 0.000 0.818 209 A HN 0.519 nan 8.150 nan 0.000 0.445 210 G N -0.229 108.532 108.800 -0.065 0.000 2.418 210 G HA2 -0.150 4.076 3.960 0.443 0.000 0.217 210 G HA3 -0.150 4.076 3.960 0.443 0.000 0.217 210 G C 1.489 176.223 174.900 -0.278 0.000 1.158 210 G CA 1.227 46.294 45.100 -0.055 0.000 0.771 210 G HN 0.572 nan 8.290 nan 0.000 0.545 211 L N 0.783 121.647 121.223 -0.597 0.000 2.046 211 L HA 0.077 4.682 4.340 0.443 0.000 0.208 211 L C 2.605 179.233 176.870 -0.403 0.000 1.077 211 L CA 2.615 56.813 54.840 -1.069 0.000 0.747 211 L CB -0.563 40.916 42.059 -0.966 0.000 0.896 211 L HN 0.261 nan 8.230 nan 0.000 0.432 212 K N -0.607 119.671 120.400 -0.204 0.000 2.057 212 K HA -0.171 4.415 4.320 0.443 0.000 0.207 212 K C 2.122 178.694 176.600 -0.045 0.000 1.049 212 K CA 1.846 58.089 56.287 -0.074 0.000 0.931 212 K CB -0.264 32.212 32.500 -0.040 0.000 0.714 212 K HN 0.431 nan 8.250 nan 0.000 0.440 213 L N 0.093 121.287 121.223 -0.049 0.000 2.046 213 L HA -0.176 4.430 4.340 0.443 0.000 0.208 213 L C 2.373 179.246 176.870 0.005 0.000 1.077 213 L CA 1.262 56.093 54.840 -0.015 0.000 0.747 213 L CB -0.479 41.581 42.059 0.000 0.000 0.896 213 L HN 0.206 nan 8.230 nan 0.000 0.432 214 F N 0.380 120.234 119.950 -0.160 0.000 2.120 214 F HA -0.272 4.521 4.527 0.443 0.000 0.300 214 F C 2.145 177.917 175.800 -0.046 0.000 1.095 214 F CA 1.639 59.571 58.000 -0.113 0.000 1.249 214 F CB -0.053 38.793 39.000 -0.258 0.000 0.995 214 F HN -0.097 nan 8.300 nan 0.000 0.480 215 L N -0.686 120.586 121.223 0.082 0.000 2.068 215 L HA -0.150 4.456 4.340 0.443 0.000 0.204 215 L C 2.134 178.981 176.870 -0.039 0.000 1.076 215 L CA 1.213 56.080 54.840 0.044 0.000 0.753 215 L CB -0.813 41.306 42.059 0.101 0.000 0.910 215 L HN -0.019 nan 8.230 nan 0.000 0.439 216 D N 0.153 120.536 120.400 -0.029 0.000 2.144 216 D HA -0.132 4.773 4.640 0.443 0.000 0.200 216 D C 2.066 178.334 176.300 -0.054 0.000 0.978 216 D CA 1.016 54.996 54.000 -0.033 0.000 0.833 216 D CB -0.018 40.770 40.800 -0.020 0.000 0.961 216 D HN 0.100 nan 8.370 nan 0.000 0.470 217 K N -0.452 119.904 120.400 -0.073 0.000 2.432 217 K HA 0.104 4.689 4.320 0.443 0.000 0.196 217 K C 1.281 177.806 176.600 -0.127 0.000 1.038 217 K CA 0.699 56.939 56.287 -0.079 0.000 0.986 217 K CB 0.596 33.058 32.500 -0.064 0.000 0.782 217 K HN 0.229 nan 8.250 nan 0.000 0.485 218 G N 0.701 109.393 108.800 -0.179 0.000 2.159 218 G HA2 -0.274 3.951 3.960 0.443 0.000 0.227 218 G HA3 -0.274 3.951 3.960 0.443 0.000 0.227 218 G C 1.173 175.868 174.900 -0.341 0.000 0.986 218 G CA 0.190 45.160 45.100 -0.218 0.000 0.651 218 G HN 0.255 nan 8.290 nan 0.000 0.523 219 C N -0.479 118.534 119.300 -0.480 0.000 2.403 219 C HA -0.004 4.722 4.460 0.443 0.000 0.277 219 C C 2.769 177.412 174.990 -0.579 0.000 1.248 219 C CA 1.393 60.011 59.018 -0.667 0.000 1.762 219 C CB -1.191 25.760 27.740 -1.315 0.000 2.014 219 C HN 0.664 nan 8.230 nan 0.000 0.486 220 V N 1.380 120.978 119.914 -0.526 0.000 2.867 220 V HA -0.104 4.281 4.120 0.443 0.000 0.260 220 V C 2.477 178.512 176.094 -0.099 0.000 1.099 220 V CA 1.832 64.083 62.300 -0.082 0.000 1.122 220 V CB -0.769 31.093 31.823 0.065 0.000 0.708 220 V HN 0.521 nan 8.190 nan 0.000 0.490 221 A N -1.205 121.491 122.820 -0.205 0.000 1.940 221 A HA -0.244 4.342 4.320 0.443 0.000 0.219 221 A C 2.168 179.614 177.584 -0.230 0.000 1.176 221 A CA 2.417 54.334 52.037 -0.199 0.000 0.631 221 A CB -0.856 17.993 19.000 -0.252 0.000 0.814 221 A HN 0.684 nan 8.150 nan 0.000 0.446 222 C N -2.476 116.588 119.300 -0.393 0.000 3.097 222 C HA 0.271 4.996 4.460 0.443 0.000 0.335 222 C C 0.783 175.550 174.990 -0.373 0.000 1.283 222 C CA -0.430 58.254 59.018 -0.556 0.000 1.778 222 C CB -0.655 26.400 27.740 -1.140 0.000 2.365 222 C HN 0.598 nan 8.230 nan 0.000 0.627 223 H N 0.821 119.893 119.070 0.004 0.000 2.351 223 H HA 0.440 5.261 4.556 0.443 0.000 0.232 223 H C 0.475 176.019 175.328 0.359 0.000 1.452 223 H CA 0.265 56.431 56.048 0.197 0.000 1.236 223 H CB 0.233 30.177 29.762 0.303 0.000 1.579 223 H HN 0.477 nan 8.280 nan 0.000 0.535 224 G N -0.921 108.064 108.800 0.309 0.000 3.013 224 G HA2 0.572 4.798 3.960 0.443 0.000 0.278 224 G HA3 0.572 4.798 3.960 0.443 0.000 0.278 224 G C 0.218 175.257 174.900 0.232 0.000 1.353 224 G CA -0.298 44.967 45.100 0.275 0.000 1.043 224 G HN 0.597 nan 8.290 nan 0.000 0.523 225 G N -1.258 107.617 108.800 0.125 0.000 2.645 225 G HA2 0.003 4.228 3.960 0.443 0.000 0.239 225 G HA3 0.003 4.228 3.960 0.443 0.000 0.239 225 G C 0.936 175.959 174.900 0.206 0.000 1.331 225 G CA 0.420 45.587 45.100 0.113 0.000 0.890 225 G HN 1.693 nan 8.290 nan 0.000 0.572 226 L N -0.079 121.194 121.223 0.083 0.000 2.079 226 L HA 0.042 4.647 4.340 0.443 0.000 0.210 226 L C 2.009 178.882 176.870 0.005 0.000 1.081 226 L CA 3.100 57.936 54.840 -0.007 0.000 0.752 226 L CB -0.444 41.517 42.059 -0.164 0.000 0.896 226 L HN 0.582 nan 8.230 nan 0.000 0.433 227 N N -0.849 117.889 118.700 0.064 0.000 2.203 227 N HA 0.154 5.159 4.740 0.443 0.000 0.207 227 N C -0.156 175.441 175.510 0.145 0.000 1.130 227 N CA -0.030 53.072 53.050 0.086 0.000 0.861 227 N CB 0.084 38.641 38.487 0.116 0.000 1.005 227 N HN 0.194 nan 8.380 nan 0.000 0.507 228 L N -0.480 120.889 121.223 0.243 0.000 3.762 228 L HA -0.222 4.384 4.340 0.443 0.000 0.460 228 L C 0.751 177.816 176.870 0.325 0.000 1.255 228 L CA 0.981 56.025 54.840 0.340 0.000 0.783 228 L CB -2.019 40.161 42.059 0.201 0.000 1.600 228 L HN 0.346 nan 8.230 nan 0.000 0.862 229 G N -2.375 106.580 108.800 0.258 0.000 2.343 229 G HA2 0.508 4.733 3.960 0.443 0.000 0.562 229 G HA3 0.508 4.733 3.960 0.443 0.000 0.562 229 G C 0.611 175.582 174.900 0.118 0.000 1.269 229 G CA -0.097 45.130 45.100 0.212 0.000 1.011 229 G HN 1.552 nan 8.290 nan 0.000 0.498 230 G N -2.539 106.299 108.800 0.062 0.000 2.176 230 G HA2 0.082 4.308 3.960 0.443 0.000 0.253 230 G HA3 0.082 4.308 3.960 0.443 0.000 0.253 230 G C 1.216 176.074 174.900 -0.071 0.000 0.979 230 G CA 1.920 47.006 45.100 -0.022 0.000 0.641 230 G HN 2.528 nan 8.290 nan 0.000 0.530 231 T N -2.827 111.697 114.554 -0.050 0.000 3.004 231 T HA 0.578 5.194 4.350 0.443 0.000 0.266 231 T C 0.980 175.597 174.700 -0.139 0.000 0.986 231 T CA 1.074 63.129 62.100 -0.074 0.000 0.902 231 T CB 1.482 70.348 68.868 -0.002 0.000 1.118 231 T HN 1.569 nan 8.240 nan 0.000 0.522 232 G N 0.073 108.784 108.800 -0.148 0.000 2.571 232 G HA2 0.605 4.830 3.960 0.443 0.000 0.304 232 G HA3 0.605 4.830 3.960 0.443 0.000 0.304 232 G C -1.890 172.741 174.900 -0.449 0.000 1.314 232 G CA -0.803 44.126 45.100 -0.286 0.000 0.975 232 G HN 0.196 nan 8.290 nan 0.000 0.485 233 Y N 0.227 120.265 120.300 -0.437 0.000 2.342 233 Y HA 0.707 5.522 4.550 0.442 0.000 0.334 233 Y C -0.305 175.218 175.900 -0.629 0.000 1.067 233 Y CA -0.552 57.378 58.100 -0.282 0.000 1.128 233 Y CB 1.843 40.203 38.460 -0.166 0.000 1.200 233 Y HN 0.390 nan 8.280 nan 0.000 0.464 234 F N 2.895 123.050 119.950 0.342 0.000 2.599 234 F HA 0.456 5.248 4.527 0.442 0.000 0.311 234 F C -2.306 173.669 175.800 0.292 0.000 1.076 234 F CA -2.612 55.583 58.000 0.325 0.000 0.937 234 F CB 2.154 41.411 39.000 0.430 0.000 1.282 234 F HN 0.252 nan 8.300 nan 0.000 0.460 235 P HA 0.214 nan 4.420 nan 0.000 0.214 235 P C -1.226 175.765 177.300 -0.515 0.000 1.807 235 P CA 0.236 63.256 63.100 -0.133 0.000 0.921 235 P CB -0.592 30.936 31.700 -0.286 0.000 1.835 236 F N -0.040 120.166 119.950 0.426 0.000 2.574 236 F HA 0.650 5.442 4.527 0.442 0.000 0.313 236 F C 0.561 176.343 175.800 -0.029 0.000 1.130 236 F CA -0.626 57.515 58.000 0.235 0.000 0.936 236 F CB 2.353 41.561 39.000 0.347 0.000 1.219 236 F HN -0.019 nan 8.300 nan 0.000 0.445 237 G N 1.084 109.714 108.800 -0.284 0.000 2.660 237 G HA2 0.610 4.836 3.960 0.443 0.000 0.294 237 G HA3 0.610 4.836 3.960 0.443 0.000 0.294 237 G C -1.969 172.655 174.900 -0.461 0.000 1.369 237 G CA -0.905 43.556 45.100 -1.066 0.000 0.912 237 G HN 0.434 nan 8.290 nan 0.000 0.479 238 V N 1.118 120.800 119.914 -0.386 0.000 2.432 238 V HA 0.568 4.953 4.120 0.443 0.000 0.275 238 V C 0.555 176.603 176.094 -0.076 0.000 1.043 238 V CA -0.294 61.811 62.300 -0.326 0.000 0.925 238 V CB 0.715 32.049 31.823 -0.814 0.000 0.985 238 V HN 0.885 nan 8.190 nan 0.000 0.466 239 V N 1.798 121.719 119.914 0.012 0.000 3.141 239 V HA 0.686 5.072 4.120 0.443 0.000 0.312 239 V C -0.175 176.062 176.094 0.238 0.000 1.157 239 V CA -0.936 61.443 62.300 0.132 0.000 1.041 239 V CB 1.835 33.700 31.823 0.070 0.000 1.071 239 V HN 0.787 nan 8.190 nan 0.000 0.441 254 R N -0.541 119.909 120.500 -0.084 0.000 2.200 254 R HA 0.318 4.923 4.340 0.443 0.000 0.208 254 R C -0.260 175.672 176.300 -0.614 0.000 1.033 254 R CA 0.581 56.457 56.100 -0.372 0.000 1.000 254 R CB 0.077 30.061 30.300 -0.527 0.000 0.906 254 R HN 0.275 nan 8.270 nan 0.000 0.462 255 F N -0.524 119.434 119.950 0.013 0.000 2.538 255 F HA 0.624 5.418 4.527 0.445 0.000 0.325 255 F C 0.060 175.823 175.800 -0.062 0.000 1.066 255 F CA -0.917 57.069 58.000 -0.023 0.000 0.946 255 F CB 2.010 41.005 39.000 -0.007 0.000 1.199 255 F HN -0.150 nan 8.300 nan 0.000 0.473 256 A N 0.776 123.636 122.820 0.067 0.000 2.606 256 A HA 0.734 5.319 4.320 0.443 0.000 0.293 256 A C -1.593 175.930 177.584 -0.102 0.000 1.082 256 A CA -0.807 51.207 52.037 -0.038 0.000 0.685 256 A CB 1.041 20.013 19.000 -0.046 0.000 1.284 256 A HN 0.462 nan 8.150 nan 0.000 0.408 257 V N 1.142 120.960 119.914 -0.161 0.000 2.637 257 V HA 0.472 4.858 4.120 0.443 0.000 0.296 257 V C 0.804 176.844 176.094 -0.090 0.000 1.046 257 V CA 0.435 62.632 62.300 -0.173 0.000 1.066 257 V CB 1.202 32.836 31.823 -0.315 0.000 0.968 257 V HN 0.943 nan 8.190 nan 0.000 0.483 258 T N 4.177 118.713 114.554 -0.030 0.000 2.885 258 T HA 0.287 4.903 4.350 0.443 0.000 0.285 258 T C -0.280 174.478 174.700 0.097 0.000 1.019 258 T CA -0.746 61.366 62.100 0.019 0.000 1.010 258 T CB 1.071 69.940 68.868 0.002 0.000 1.022 258 T HN 0.752 nan 8.240 nan 0.000 0.466 259 N N 2.101 120.856 118.700 0.092 0.000 2.422 259 N HA 0.135 5.141 4.740 0.443 0.000 0.264 259 N C 0.784 176.275 175.510 -0.032 0.000 1.063 259 N CA 0.006 53.059 53.050 0.004 0.000 0.959 259 N CB 1.416 39.935 38.487 0.054 0.000 1.087 259 N HN 0.787 nan 8.380 nan 0.000 0.483 260 T N 0.301 114.817 114.554 -0.064 0.000 3.129 260 T HA 0.293 4.908 4.350 0.443 0.000 0.267 260 T C 1.444 176.156 174.700 0.021 0.000 1.018 260 T CA 0.108 62.239 62.100 0.052 0.000 0.903 260 T CB 0.193 69.212 68.868 0.252 0.000 1.067 260 T HN 0.366 nan 8.240 nan 0.000 0.549 261 A N 3.328 126.108 122.820 -0.067 0.000 1.933 261 A HA -0.103 4.482 4.320 0.443 0.000 0.218 261 A C 2.340 179.920 177.584 -0.007 0.000 1.175 261 A CA 1.729 53.739 52.037 -0.045 0.000 0.628 261 A CB -0.613 18.346 19.000 -0.068 0.000 0.814 261 A HN 0.775 nan 8.150 nan 0.000 0.444 262 K N -0.719 119.680 120.400 -0.003 0.000 2.209 262 K HA -0.153 4.433 4.320 0.443 0.000 0.204 262 K C 0.219 176.826 176.600 0.012 0.000 1.048 262 K CA 1.665 57.954 56.287 0.005 0.000 0.940 262 K CB -0.286 32.217 32.500 0.004 0.000 0.729 262 K HN 0.259 nan 8.250 nan 0.000 0.451 263 D N 1.415 121.830 120.400 0.025 0.000 2.328 263 D HA 0.005 4.911 4.640 0.443 0.000 0.221 263 D C -0.532 175.812 176.300 0.073 0.000 1.072 263 D CA 0.200 54.222 54.000 0.037 0.000 0.850 263 D CB 0.163 40.978 40.800 0.025 0.000 0.922 263 D HN 0.301 nan 8.370 nan 0.000 0.516 264 E N -0.167 120.064 120.200 0.051 0.000 2.297 264 E HA -0.275 4.341 4.350 0.443 0.000 0.228 264 E C -0.688 175.942 176.600 0.050 0.000 1.213 264 E CA 0.418 56.835 56.400 0.028 0.000 0.712 264 E CB -1.644 28.058 29.700 0.004 0.000 1.202 264 E HN 0.438 nan 8.360 nan 0.000 0.376 265 Y N -0.651 119.605 120.300 -0.073 0.000 2.499 265 Y HA 0.521 5.336 4.550 0.442 0.000 0.347 265 Y C -0.156 175.696 175.900 -0.080 0.000 0.987 265 Y CA -0.664 57.370 58.100 -0.110 0.000 1.044 265 Y CB 1.501 39.907 38.460 -0.089 0.000 1.245 265 Y HN -0.028 nan 8.280 nan 0.000 0.461 266 V N 0.865 120.510 119.914 -0.448 0.000 3.130 266 V HA 0.699 5.084 4.120 0.443 0.000 0.310 266 V C -1.632 174.305 176.094 -0.261 0.000 1.158 266 V CA -1.276 60.947 62.300 -0.129 0.000 1.029 266 V CB 2.226 33.985 31.823 -0.106 0.000 1.057 266 V HN 0.635 nan 8.190 nan 0.000 0.436 267 F N 0.379 120.489 119.950 0.267 0.000 2.563 267 F HA 0.695 5.487 4.527 0.441 0.000 0.316 267 F C 0.298 176.419 175.800 0.536 0.000 1.076 267 F CA -0.785 57.464 58.000 0.414 0.000 0.921 267 F CB 2.115 41.361 39.000 0.410 0.000 1.209 267 F HN 0.701 nan 8.300 nan 0.000 0.462 268 R N 1.970 122.883 120.500 0.689 0.000 2.489 268 R HA 0.540 5.145 4.340 0.443 0.000 0.287 268 R C -0.598 175.958 176.300 0.427 0.000 1.053 268 R CA -0.282 56.011 56.100 0.321 0.000 1.036 268 R CB 0.610 30.974 30.300 0.108 0.000 0.966 268 R HN 0.776 nan 8.270 nan 0.000 0.432 269 A N 7.425 130.451 122.820 0.345 0.000 2.437 269 A HA 0.333 4.919 4.320 0.443 0.000 0.303 269 A C -2.220 175.488 177.584 0.207 0.000 1.324 269 A CA -1.675 50.508 52.037 0.244 0.000 0.983 269 A CB 0.197 19.173 19.000 -0.040 0.000 1.142 269 A HN 0.606 nan 8.150 nan 0.000 0.541 270 P HA 0.091 nan 4.420 nan 0.000 0.272 270 P C 0.366 177.800 177.300 0.223 0.000 1.223 270 P CA -0.197 62.986 63.100 0.139 0.000 0.784 270 P CB 0.714 32.468 31.700 0.090 0.000 0.923 271 S N 1.640 117.401 115.700 0.101 0.000 2.563 271 S HA 0.013 4.748 4.470 0.443 0.000 0.294 271 S C 0.998 175.642 174.600 0.073 0.000 1.279 271 S CA -0.099 58.166 58.200 0.107 0.000 1.069 271 S CB -0.696 62.539 63.200 0.057 0.000 0.828 271 S HN 0.307 nan 8.310 nan 0.000 0.497 272 L N 4.453 125.705 121.223 0.048 0.000 2.607 272 L HA 0.214 4.819 4.340 0.443 0.000 0.228 272 L C 1.264 178.063 176.870 -0.119 0.000 1.123 272 L CA -0.083 54.713 54.840 -0.073 0.000 0.890 272 L CB -0.162 41.800 42.059 -0.163 0.000 1.103 272 L HN 0.566 nan 8.230 nan 0.000 0.468 273 R N 1.776 122.238 120.500 -0.064 0.000 2.522 273 R HA -0.008 4.598 4.340 0.443 0.000 0.284 273 R C 0.373 176.639 176.300 -0.058 0.000 1.032 273 R CA 0.030 56.087 56.100 -0.072 0.000 1.049 273 R CB 0.109 30.399 30.300 -0.015 0.000 0.956 273 R HN 0.261 nan 8.270 nan 0.000 0.422 274 N N 0.186 118.840 118.700 -0.076 0.000 2.753 274 N HA -0.203 4.803 4.740 0.443 0.000 0.251 274 N C 0.924 176.420 175.510 -0.023 0.000 1.097 274 N CA 0.930 53.952 53.050 -0.047 0.000 0.786 274 N CB -1.000 37.473 38.487 -0.023 0.000 1.137 274 N HN 0.463 nan 8.380 nan 0.000 0.566 275 V N 0.634 120.518 119.914 -0.051 0.000 2.469 275 V HA -0.178 4.207 4.120 0.443 0.000 0.251 275 V C 2.349 178.519 176.094 0.127 0.000 1.064 275 V CA 2.588 64.899 62.300 0.019 0.000 1.066 275 V CB -0.450 31.306 31.823 -0.111 0.000 0.667 275 V HN 0.519 nan 8.190 nan 0.000 0.461 276 A N 0.439 123.282 122.820 0.039 0.000 2.070 276 A HA -0.088 4.497 4.320 0.443 0.000 0.220 276 A C 1.885 179.619 177.584 0.249 0.000 1.159 276 A CA 1.901 54.011 52.037 0.120 0.000 0.656 276 A CB -0.626 18.384 19.000 0.017 0.000 0.800 276 A HN 0.934 nan 8.150 nan 0.000 0.453 277 I N -4.041 116.629 120.570 0.167 0.000 3.974 277 I HA 0.225 4.660 4.170 0.443 0.000 0.334 277 I C 0.853 176.898 176.117 -0.121 0.000 1.437 277 I CA 0.723 62.112 61.300 0.147 0.000 1.113 277 I CB 0.286 38.337 38.000 0.086 0.000 1.063 277 I HN 0.114 nan 8.210 nan 0.000 0.400 278 T N -2.325 112.166 114.554 -0.105 0.000 3.266 278 T HA 0.272 4.887 4.350 0.443 0.000 0.278 278 T C 0.421 174.808 174.700 -0.520 0.000 1.010 278 T CA -0.528 61.398 62.100 -0.290 0.000 0.909 278 T CB -0.971 67.845 68.868 -0.087 0.000 1.122 278 T HN 0.401 nan 8.240 nan 0.000 0.536 279 Y N 1.126 121.122 120.300 -0.508 0.000 2.709 279 Y HA 0.462 5.280 4.550 0.447 0.000 0.348 279 Y C -2.189 173.188 175.900 -0.872 0.000 1.267 279 Y CA -2.387 55.032 58.100 -1.135 0.000 1.486 279 Y CB -0.660 37.419 38.460 -0.636 0.000 1.356 279 Y HN 0.008 nan 8.280 nan 0.000 0.639 280 P HA 0.164 nan 4.420 nan 0.000 0.277 280 P C -1.475 175.141 177.300 -1.139 0.000 1.276 280 P CA -0.039 62.241 63.100 -1.366 0.000 0.788 280 P CB 0.658 31.230 31.700 -1.880 0.000 1.114 281 Y N -2.185 117.823 120.300 -0.487 0.000 2.549 281 Y HA 0.538 5.356 4.550 0.446 0.000 0.339 281 Y C 0.380 175.964 175.900 -0.527 0.000 1.053 281 Y CA -0.215 57.558 58.100 -0.545 0.000 1.105 281 Y CB 0.505 38.488 38.460 -0.794 0.000 1.258 281 Y HN 0.287 nan 8.280 nan 0.000 0.478 282 F N -0.937 119.071 119.950 0.096 0.000 2.183 282 F HA -0.264 4.530 4.527 0.445 0.000 0.318 282 F C 1.705 177.113 175.800 -0.653 0.000 0.966 282 F CA 0.125 58.062 58.000 -0.105 0.000 0.912 282 F CB -0.608 38.301 39.000 -0.153 0.000 4.135 282 F HN 0.851 nan 8.300 nan 0.000 0.137 283 H N -0.450 118.178 119.070 -0.736 0.000 2.421 283 H HA -0.038 4.784 4.556 0.443 0.000 0.298 283 H C 1.503 176.352 175.328 -0.798 0.000 1.087 283 H CA 1.842 56.955 56.048 -1.558 0.000 1.330 283 H CB -0.402 28.968 29.762 -0.653 0.000 1.388 283 H HN 0.530 nan 8.280 nan 0.000 0.526 284 S N -0.831 114.258 115.700 -1.018 0.000 2.540 284 S HA 0.293 5.029 4.470 0.443 0.000 0.218 284 S C 1.569 175.922 174.600 -0.412 0.000 0.977 284 S CA 0.126 57.958 58.200 -0.614 0.000 0.918 284 S CB 0.003 62.813 63.200 -0.650 0.000 0.806 284 S HN 0.772 nan 8.310 nan 0.000 0.496 285 G N 1.652 110.198 108.800 -0.424 0.000 2.305 285 G HA2 -0.296 3.929 3.960 0.443 0.000 0.287 285 G HA3 -0.296 3.929 3.960 0.443 0.000 0.287 285 G C 0.673 175.331 174.900 -0.403 0.000 1.036 285 G CA 0.479 45.325 45.100 -0.423 0.000 0.887 285 G HN 1.335 nan 8.290 nan 0.000 0.505 286 V N -3.749 115.931 119.914 -0.389 0.000 3.052 286 V HA 0.414 4.800 4.120 0.443 0.000 0.254 286 V C 1.140 177.012 176.094 -0.371 0.000 1.100 286 V CA 0.881 62.900 62.300 -0.467 0.000 1.112 286 V CB 0.417 31.621 31.823 -1.030 0.000 0.738 286 V HN 0.439 nan 8.190 nan 0.000 0.469 287 V N 0.312 120.086 119.914 -0.233 0.000 2.357 287 V HA 0.351 4.737 4.120 0.443 0.000 0.284 287 V C 0.226 176.324 176.094 0.007 0.000 1.018 287 V CA -0.440 61.880 62.300 0.034 0.000 0.841 287 V CB 1.162 33.111 31.823 0.210 0.000 0.991 287 V HN 0.515 nan 8.190 nan 0.000 0.437 288 W N 1.974 123.311 121.300 0.062 0.000 2.640 288 W HA 0.152 5.075 4.660 0.438 0.000 0.268 288 W C 1.647 178.250 176.519 0.139 0.000 1.263 288 W CA 0.310 57.674 57.345 0.031 0.000 1.344 288 W CB 0.266 29.724 29.460 -0.004 0.000 1.093 288 W HN 0.527 nan 8.180 nan 0.000 0.603 289 S N 1.400 117.318 115.700 0.363 0.000 2.489 289 S HA 0.119 4.855 4.470 0.443 0.000 0.277 289 S C 0.940 175.679 174.600 0.231 0.000 1.230 289 S CA -0.635 57.722 58.200 0.262 0.000 1.053 289 S CB 0.824 64.130 63.200 0.177 0.000 0.955 289 S HN 0.145 nan 8.310 nan 0.000 0.488 290 L N 6.172 127.493 121.223 0.163 0.000 2.046 290 L HA 0.046 4.652 4.340 0.443 0.000 0.208 290 L C 2.356 179.155 176.870 -0.118 0.000 1.077 290 L CA 2.060 56.803 54.840 -0.162 0.000 0.747 290 L CB -0.830 41.140 42.059 -0.148 0.000 0.896 290 L HN 0.882 nan 8.230 nan 0.000 0.432 291 K N -0.722 119.668 120.400 -0.017 0.000 2.063 291 K HA -0.275 4.310 4.320 0.443 0.000 0.208 291 K C 2.112 178.737 176.600 0.041 0.000 1.048 291 K CA 1.766 58.058 56.287 0.008 0.000 0.928 291 K CB -0.142 32.374 32.500 0.027 0.000 0.713 291 K HN 0.324 nan 8.250 nan 0.000 0.442 292 E N 0.494 120.742 120.200 0.080 0.000 2.106 292 E HA -0.085 4.531 4.350 0.443 0.000 0.192 292 E C 1.637 178.336 176.600 0.166 0.000 0.984 292 E CA 1.439 57.918 56.400 0.132 0.000 0.806 292 E CB -0.276 29.532 29.700 0.179 0.000 0.750 292 E HN 0.400 nan 8.360 nan 0.000 0.458 293 A N 0.108 122.991 122.820 0.104 0.000 1.908 293 A HA -0.156 4.430 4.320 0.443 0.000 0.218 293 A C 2.512 180.197 177.584 0.168 0.000 1.181 293 A CA 1.733 53.839 52.037 0.115 0.000 0.627 293 A CB -0.854 17.889 19.000 -0.429 0.000 0.818 293 A HN 0.196 nan 8.150 nan 0.000 0.445 294 V N -0.177 119.756 119.914 0.032 0.000 2.343 294 V HA -0.262 4.123 4.120 0.443 0.000 0.247 294 V C 3.057 179.214 176.094 0.105 0.000 1.051 294 V CA 1.981 64.318 62.300 0.061 0.000 1.036 294 V CB -1.223 30.613 31.823 0.022 0.000 0.654 294 V HN 0.630 nan 8.190 nan 0.000 0.451 295 A N -0.363 122.516 122.820 0.099 0.000 1.902 295 A HA -0.163 4.423 4.320 0.443 0.000 0.217 295 A C 2.396 180.039 177.584 0.099 0.000 1.181 295 A CA 2.013 54.103 52.037 0.089 0.000 0.623 295 A CB -0.678 18.371 19.000 0.081 0.000 0.818 295 A HN 0.336 nan 8.150 nan 0.000 0.443 296 V N -0.033 119.970 119.914 0.148 0.000 2.332 296 V HA -0.284 4.102 4.120 0.443 0.000 0.248 296 V C 2.571 178.713 176.094 0.080 0.000 1.055 296 V CA 1.980 64.348 62.300 0.113 0.000 1.038 296 V CB -0.591 31.328 31.823 0.160 0.000 0.651 296 V HN 0.533 nan 8.190 nan 0.000 0.450 297 M N 0.138 119.849 119.600 0.185 0.000 2.476 297 M HA 0.029 4.775 4.480 0.443 0.000 0.262 297 M C 1.589 178.013 176.300 0.207 0.000 1.079 297 M CA 0.994 56.445 55.300 0.251 0.000 1.104 297 M CB -0.990 31.790 32.600 0.301 0.000 1.409 297 M HN 0.438 nan 8.290 nan 0.000 0.467 298 G N 1.024 109.890 108.800 0.110 0.000 3.102 298 G HA2 0.143 4.369 3.960 0.443 0.000 0.264 298 G HA3 0.143 4.369 3.960 0.443 0.000 0.264 298 G C -0.071 174.831 174.900 0.002 0.000 0.788 298 G CA 0.036 45.177 45.100 0.069 0.000 2.029 298 G HN 0.305 nan 8.290 nan 0.000 0.608 299 S N 0.222 115.886 115.700 -0.061 0.000 2.489 299 S HA 0.551 5.287 4.470 0.443 0.000 0.291 299 S C 1.530 175.991 174.600 -0.232 0.000 1.151 299 S CA 0.017 58.061 58.200 -0.260 0.000 1.082 299 S CB 1.381 64.188 63.200 -0.655 0.000 1.019 299 S HN 0.596 nan 8.310 nan 0.000 0.492 300 A N 4.081 126.800 122.820 -0.168 0.000 2.024 300 A HA -0.096 4.490 4.320 0.443 0.000 0.220 300 A C 2.044 179.544 177.584 -0.141 0.000 1.164 300 A CA 1.191 53.163 52.037 -0.109 0.000 0.643 300 A CB -0.482 18.475 19.000 -0.072 0.000 0.806 300 A HN 0.872 nan 8.150 nan 0.000 0.451 301 Q N -1.217 118.414 119.800 -0.282 0.000 2.234 301 Q HA -0.147 4.459 4.340 0.443 0.000 0.206 301 Q C 0.897 176.735 176.000 -0.270 0.000 0.980 301 Q CA 1.173 56.809 55.803 -0.278 0.000 0.869 301 Q CB -0.316 28.185 28.738 -0.395 0.000 0.912 301 Q HN 0.785 nan 8.270 nan 0.000 0.436 302 F N -0.979 118.845 119.950 -0.210 0.000 2.695 302 F HA 0.336 5.128 4.527 0.442 0.000 0.303 302 F C 1.511 177.234 175.800 -0.129 0.000 1.091 302 F CA 0.021 57.875 58.000 -0.243 0.000 1.300 302 F CB -0.054 38.774 39.000 -0.286 0.000 1.071 302 F HN 0.107 nan 8.300 nan 0.000 0.578 303 G N 1.404 110.235 108.800 0.052 0.000 2.160 303 G HA2 -0.312 3.914 3.960 0.443 0.000 0.251 303 G HA3 -0.312 3.914 3.960 0.443 0.000 0.251 303 G C 0.169 175.086 174.900 0.029 0.000 1.008 303 G CA 0.087 45.206 45.100 0.030 0.000 0.724 303 G HN 0.340 nan 8.290 nan 0.000 0.514 304 I N -0.149 120.448 120.570 0.045 0.000 2.359 304 I HA 0.547 4.983 4.170 0.443 0.000 0.294 304 I C 0.183 176.309 176.117 0.015 0.000 0.987 304 I CA -0.950 60.374 61.300 0.039 0.000 1.225 304 I CB 1.855 39.908 38.000 0.090 0.000 1.366 304 I HN 0.021 nan 8.210 nan 0.000 0.466 305 K N 7.020 127.425 120.400 0.010 0.000 2.345 305 K HA 0.688 5.273 4.320 0.443 0.000 0.255 305 K C -1.772 174.834 176.600 0.011 0.000 0.934 305 K CA -0.325 55.965 56.287 0.006 0.000 0.801 305 K CB 1.307 33.808 32.500 0.001 0.000 1.137 305 K HN 0.537 nan 8.250 nan 0.000 0.424 306 L N 3.635 124.867 121.223 0.015 0.000 2.381 306 L HA 0.449 5.054 4.340 0.443 0.000 0.274 306 L C -0.074 176.806 176.870 0.017 0.000 0.988 306 L CA -1.037 53.814 54.840 0.019 0.000 0.824 306 L CB 2.062 44.139 42.059 0.030 0.000 1.263 306 L HN 0.898 nan 8.230 nan 0.000 0.410 307 S N -0.226 115.483 115.700 0.014 0.000 2.596 307 S HA 0.001 4.736 4.470 0.443 0.000 0.260 307 S C 0.674 175.285 174.600 0.018 0.000 1.336 307 S CA -0.226 57.983 58.200 0.014 0.000 0.993 307 S CB 1.309 64.515 63.200 0.011 0.000 0.923 307 S HN 0.752 nan 8.310 nan 0.000 0.567 308 D N 0.390 120.801 120.400 0.018 0.000 2.117 308 D HA -0.123 4.782 4.640 0.443 0.000 0.197 308 D C 1.195 177.507 176.300 0.019 0.000 0.987 308 D CA 1.639 55.652 54.000 0.021 0.000 0.829 308 D CB -0.219 40.592 40.800 0.019 0.000 0.961 308 D HN 0.603 nan 8.370 nan 0.000 0.460 309 D N 0.057 120.467 120.400 0.015 0.000 2.144 309 D HA -0.128 4.777 4.640 0.443 0.000 0.199 309 D C 1.904 178.213 176.300 0.015 0.000 0.984 309 D CA 0.763 54.771 54.000 0.014 0.000 0.834 309 D CB -0.212 40.594 40.800 0.010 0.000 0.955 309 D HN 0.463 nan 8.370 nan 0.000 0.465 310 E N 0.137 120.347 120.200 0.017 0.000 2.106 310 E HA -0.069 4.547 4.350 0.443 0.000 0.192 310 E C 2.151 178.769 176.600 0.029 0.000 0.984 310 E CA 0.780 57.191 56.400 0.019 0.000 0.806 310 E CB 0.085 29.796 29.700 0.017 0.000 0.750 310 E HN 0.046 nan 8.360 nan 0.000 0.458 311 S N 0.764 116.482 115.700 0.031 0.000 2.368 311 S HA -0.198 4.537 4.470 0.443 0.000 0.224 311 S C 1.944 176.561 174.600 0.029 0.000 1.029 311 S CA 1.146 59.368 58.200 0.036 0.000 0.988 311 S CB -0.136 63.087 63.200 0.039 0.000 0.838 311 S HN 0.267 nan 8.310 nan 0.000 0.462 312 E N 1.159 121.373 120.200 0.023 0.000 2.077 312 E HA -0.125 4.491 4.350 0.443 0.000 0.193 312 E C 2.069 178.678 176.600 0.016 0.000 0.989 312 E CA 1.040 57.450 56.400 0.016 0.000 0.800 312 E CB -0.239 29.469 29.700 0.014 0.000 0.746 312 E HN 0.474 nan 8.360 nan 0.000 0.452 313 A N 0.716 123.549 122.820 0.020 0.000 1.873 313 A HA -0.151 4.435 4.320 0.443 0.000 0.215 313 A C 2.176 179.788 177.584 0.047 0.000 1.186 313 A CA 1.345 53.396 52.037 0.023 0.000 0.616 313 A CB -0.617 18.392 19.000 0.014 0.000 0.823 313 A HN 0.324 nan 8.150 nan 0.000 0.442 314 I N -0.140 120.469 120.570 0.065 0.000 2.226 314 I HA -0.290 4.145 4.170 0.443 0.000 0.245 314 I C 2.971 179.138 176.117 0.083 0.000 1.100 314 I CA 1.055 62.432 61.300 0.128 0.000 1.374 314 I CB -0.361 37.731 38.000 0.153 0.000 1.057 314 I HN 0.360 nan 8.210 nan 0.000 0.413 315 A N 0.813 123.643 122.820 0.017 0.000 1.908 315 A HA -0.204 4.382 4.320 0.443 0.000 0.218 315 A C 2.558 180.101 177.584 -0.068 0.000 1.181 315 A CA 1.966 53.975 52.037 -0.047 0.000 0.627 315 A CB -0.854 18.122 19.000 -0.040 0.000 0.818 315 A HN 0.445 nan 8.150 nan 0.000 0.445 316 A N -0.919 121.884 122.820 -0.028 0.000 1.877 316 A HA -0.071 4.515 4.320 0.443 0.000 0.216 316 A C 2.046 179.591 177.584 -0.065 0.000 1.186 316 A CA 1.732 53.747 52.037 -0.037 0.000 0.620 316 A CB -0.782 18.213 19.000 -0.009 0.000 0.822 316 A HN 0.822 nan 8.150 nan 0.000 0.443 317 F N 0.868 120.708 119.950 -0.182 0.000 2.095 317 F HA -0.163 4.632 4.527 0.445 0.000 0.298 317 F C 1.823 177.404 175.800 -0.365 0.000 1.104 317 F CA 1.712 59.535 58.000 -0.295 0.000 1.232 317 F CB -0.472 38.322 39.000 -0.344 0.000 0.987 317 F HN 0.142 nan 8.300 nan 0.000 0.475 318 L N 0.148 120.984 121.223 -0.645 0.000 2.127 318 L HA -0.157 4.449 4.340 0.443 0.000 0.211 318 L C 2.752 179.309 176.870 -0.521 0.000 1.089 318 L CA 1.217 55.616 54.840 -0.734 0.000 0.757 318 L CB -1.643 40.166 42.059 -0.418 0.000 0.899 318 L HN 0.390 nan 8.230 nan 0.000 0.434 319 G N -0.347 108.253 108.800 -0.334 0.000 2.470 319 G HA2 -0.267 3.959 3.960 0.443 0.000 0.220 319 G HA3 -0.267 3.959 3.960 0.443 0.000 0.220 319 G C 1.714 176.477 174.900 -0.228 0.000 1.121 319 G CA 0.930 45.901 45.100 -0.214 0.000 0.766 319 G HN 0.518 nan 8.290 nan 0.000 0.553 320 S N 0.051 115.553 115.700 -0.330 0.000 2.555 320 S HA 0.151 4.887 4.470 0.443 0.000 0.230 320 S C 1.893 176.347 174.600 -0.244 0.000 0.978 320 S CA 0.210 58.260 58.200 -0.250 0.000 0.934 320 S CB -0.201 62.863 63.200 -0.227 0.000 0.766 320 S HN 0.296 nan 8.310 nan 0.000 0.533 321 L N 1.321 122.326 121.223 -0.364 0.000 2.592 321 L HA 0.188 4.793 4.340 0.443 0.000 0.227 321 L C 0.232 177.015 176.870 -0.145 0.000 1.127 321 L CA -0.039 54.635 54.840 -0.276 0.000 0.884 321 L CB -0.569 41.235 42.059 -0.425 0.000 1.065 321 L HN 0.189 nan 8.230 nan 0.000 0.457 322 T N 1.180 115.664 114.554 -0.116 0.000 2.738 322 T HA 0.364 4.980 4.350 0.443 0.000 0.293 322 T C 0.710 175.389 174.700 -0.035 0.000 0.913 322 T CA -0.184 61.880 62.100 -0.060 0.000 1.103 322 T CB 1.234 70.077 68.868 -0.041 0.000 0.880 322 T HN 0.344 nan 8.240 nan 0.000 0.526 323 G N 2.411 111.197 108.800 -0.022 0.000 2.537 323 G HA2 0.448 4.674 3.960 0.443 0.000 0.297 323 G HA3 0.448 4.674 3.960 0.443 0.000 0.297 323 G C -0.499 174.399 174.900 -0.003 0.000 1.310 323 G CA -0.990 44.104 45.100 -0.010 0.000 1.027 323 G HN 0.598 nan 8.290 nan 0.000 0.505 324 K N 1.008 121.408 120.400 -0.000 0.000 2.416 324 K HA 0.092 4.677 4.320 0.443 0.000 0.283 324 K C 0.022 176.624 176.600 0.003 0.000 1.037 324 K CA 0.047 56.335 56.287 0.003 0.000 0.995 324 K CB 0.548 33.050 32.500 0.003 0.000 0.938 324 K HN 0.307 nan 8.250 nan 0.000 0.475 325 Q N 3.034 122.838 119.800 0.008 0.000 2.293 325 Q HA 0.222 4.827 4.340 0.443 0.000 0.251 325 Q C -2.201 173.805 176.000 0.009 0.000 0.930 325 Q CA -2.123 53.686 55.803 0.010 0.000 0.893 325 Q CB 0.414 29.165 28.738 0.021 0.000 1.215 325 Q HN 0.384 nan 8.270 nan 0.000 0.425 326 P HA 0.079 nan 4.420 nan 0.000 0.271 326 P C -0.682 176.634 177.300 0.027 0.000 1.216 326 P CA -0.110 62.988 63.100 -0.004 0.000 0.776 326 P CB 0.539 32.214 31.700 -0.041 0.000 0.881 327 K N 2.434 122.851 120.400 0.028 0.000 2.292 327 K HA 0.388 4.974 4.320 0.443 0.000 0.270 327 K C -0.742 175.890 176.600 0.054 0.000 1.062 327 K CA -0.599 55.713 56.287 0.041 0.000 0.916 327 K CB 0.879 33.396 32.500 0.028 0.000 1.166 327 K HN 0.166 nan 8.250 nan 0.000 0.458 328 V N 3.479 123.438 119.914 0.076 0.000 2.409 328 V HA 0.236 4.622 4.120 0.443 0.000 0.291 328 V C 0.119 176.231 176.094 0.031 0.000 1.020 328 V CA -1.146 61.209 62.300 0.091 0.000 0.848 328 V CB 1.961 33.894 31.823 0.182 0.000 0.990 328 V HN 0.371 nan 8.190 nan 0.000 0.430 329 V N 5.125 125.037 119.914 -0.003 0.000 2.508 329 V HA 0.110 4.495 4.120 0.443 0.000 0.281 329 V C -0.049 175.980 176.094 -0.109 0.000 1.041 329 V CA -0.292 61.993 62.300 -0.025 0.000 1.016 329 V CB 0.373 32.181 31.823 -0.025 0.000 0.984 329 V HN 0.759 nan 8.190 nan 0.000 0.478 330 Y N 8.492 128.665 120.300 -0.213 0.000 2.632 330 Y HA 0.147 4.855 4.550 0.264 0.000 0.329 330 Y C -1.461 174.248 175.900 -0.318 0.000 1.174 330 Y CA -1.348 56.530 58.100 -0.371 0.000 1.469 330 Y CB 0.670 38.969 38.460 -0.269 0.000 1.242 330 Y HN 0.498 nan 8.280 nan 0.000 0.540 331 P HA 0.064 nan 4.420 nan 0.000 0.275 331 P C -0.914 176.366 177.300 -0.033 0.000 1.227 331 P CA -0.085 62.861 63.100 -0.257 0.000 0.781 331 P CB 0.997 32.500 31.700 -0.328 0.000 0.906 332 I N 3.994 124.550 120.570 -0.023 0.000 2.301 332 I HA 0.277 4.713 4.170 0.443 0.000 0.292 332 I C 0.856 176.952 176.117 -0.036 0.000 1.046 332 I CA -0.427 60.874 61.300 0.002 0.000 1.282 332 I CB -0.194 37.795 38.000 -0.018 0.000 1.409 332 I HN 0.307 nan 8.210 nan 0.000 0.484 333 M N 8.148 127.743 119.600 -0.008 0.000 2.367 333 M HA 0.417 5.162 4.480 0.443 0.000 0.339 333 M C -2.029 174.213 176.300 -0.096 0.000 1.177 333 M CA -1.579 53.692 55.300 -0.049 0.000 1.068 333 M CB 1.192 33.829 32.600 0.061 0.000 1.602 333 M HN 0.310 nan 8.290 nan 0.000 0.457 334 P HA 0.266 nan 4.420 nan 0.000 0.274 334 P C -1.055 176.196 177.300 -0.083 0.000 1.231 334 P CA -0.467 62.520 63.100 -0.188 0.000 0.790 334 P CB 0.501 32.000 31.700 -0.335 0.000 0.951 335 A N 2.606 125.399 122.820 -0.044 0.000 2.498 335 A HA 0.238 4.824 4.320 0.443 0.000 0.239 335 A C 0.773 178.367 177.584 0.016 0.000 1.068 335 A CA 0.012 52.046 52.037 -0.004 0.000 0.766 335 A CB -0.513 18.488 19.000 0.001 0.000 1.003 335 A HN 0.559 nan 8.150 nan 0.000 0.497 336 S N 0.048 115.772 115.700 0.039 0.000 2.580 336 S HA 0.436 5.172 4.470 0.443 0.000 0.266 336 S C 0.934 175.565 174.600 0.051 0.000 1.354 336 S CA 0.349 58.584 58.200 0.058 0.000 1.008 336 S CB 0.504 63.750 63.200 0.076 0.000 0.898 336 S HN 1.139 nan 8.310 nan 0.000 0.555 337 T N -1.687 112.901 114.554 0.057 0.000 2.883 337 T HA 0.389 5.005 4.350 0.443 0.000 0.284 337 T C 0.211 174.941 174.700 0.050 0.000 1.041 337 T CA -0.839 61.289 62.100 0.047 0.000 1.007 337 T CB 0.690 69.584 68.868 0.042 0.000 1.220 337 T HN 0.310 nan 8.240 nan 0.000 0.552 338 D N 0.352 120.776 120.400 0.040 0.000 2.265 338 D HA -0.010 4.896 4.640 0.443 0.000 0.208 338 D C 2.019 178.344 176.300 0.041 0.000 0.977 338 D CA 1.392 55.415 54.000 0.038 0.000 0.871 338 D CB -0.445 40.372 40.800 0.029 0.000 0.925 338 D HN 0.716 nan 8.370 nan 0.000 0.485 339 A N 0.163 123.008 122.820 0.043 0.000 2.123 339 A HA 0.017 4.602 4.320 0.443 0.000 0.214 339 A C 1.178 178.795 177.584 0.055 0.000 1.152 339 A CA 0.324 52.386 52.037 0.043 0.000 0.728 339 A CB -0.179 18.844 19.000 0.038 0.000 0.814 339 A HN 0.072 nan 8.150 nan 0.000 0.464 340 T N 3.180 117.776 114.554 0.070 0.000 2.853 340 T HA 0.362 4.978 4.350 0.443 0.000 0.298 340 T C -2.437 172.331 174.700 0.114 0.000 0.978 340 T CA -0.615 61.543 62.100 0.097 0.000 1.152 340 T CB 0.598 69.533 68.868 0.112 0.000 0.914 340 T HN 0.133 nan 8.240 nan 0.000 0.539 341 P HA 0.077 nan 4.420 nan 0.000 0.265 341 P C 0.324 177.702 177.300 0.130 0.000 1.187 341 P CA -0.183 62.983 63.100 0.109 0.000 0.766 341 P CB 0.511 32.282 31.700 0.118 0.000 0.820 342 R N 3.490 124.007 120.500 0.027 0.000 2.637 342 R HA 0.304 4.910 4.340 0.443 0.000 0.269 342 R C -2.151 173.975 176.300 -0.290 0.000 1.089 342 R CA -1.836 54.234 56.100 -0.050 0.000 1.177 342 R CB -0.874 29.409 30.300 -0.029 0.000 1.091 342 R HN 0.345 nan 8.270 nan 0.000 0.540 343 P HA 0.073 nan 4.420 nan 0.000 0.266 343 P C -0.571 176.606 177.300 -0.204 0.000 1.195 343 P CA 0.375 63.159 63.100 -0.527 0.000 0.768 343 P CB 0.466 32.009 31.700 -0.262 0.000 0.838 344 R N 2.889 123.312 120.500 -0.128 0.000 2.310 344 R HA 0.390 4.995 4.340 0.443 0.000 0.316 344 R C -0.057 176.304 176.300 0.101 0.000 1.004 344 R CA -0.624 55.470 56.100 -0.011 0.000 0.900 344 R CB 0.554 30.848 30.300 -0.010 0.000 1.152 344 R HN 0.460 nan 8.270 nan 0.000 0.513 345 L N 0.000 121.272 121.223 0.081 0.000 2.949 345 L HA 0.000 4.606 4.340 0.443 0.000 0.249 345 L CA 0.000 54.895 54.840 0.092 0.000 0.813 345 L CB 0.000 42.072 42.059 0.022 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502