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 2q1u_1_A DATA FIRST_RESID 6 DATA SEQUENCE NASKLANTNV MVVGGAGFVG SNLVKRLLEL GVNQVHVVDN LLSAEKINVP DATA SEQUENCE DHPAVRFSET SITDDALLAS LQDEYDYVFH LATYHGNQSS IHDPLADHEN DATA SEQUENCE NTLTTLKLYE RLKHFKRLKK VVYSAAGXXX XXXXXXXXXX XEETDIVSLH DATA SEQUENCE NNDSPYSMSK IFGEFYSVYY HKQHQLPTVR ARFQNVYGPG EILGAGRWRG DATA SEQUENCE TPATVWRNVT PTFIYKALKG MPLPLENGGV ATRDFIFVED VANGLIACAA DATA SEQUENCE DGTPGGVYNI ASGKETSIAD LATKINEITG NNTELDRLPK RPWDNSGKRF DATA SEQUENCE GSPEKARREL GFSADVSIDD GLRKTIEWTK ANLAVIEQIM RKHDSALATY 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.502 175.510 -0.013 0.000 1.280 6 N CA 0.000 53.051 53.050 0.002 0.000 0.885 6 N CB 0.000 38.490 38.487 0.005 0.000 1.341 7 A N 1.070 123.877 122.820 -0.021 0.000 2.084 7 A HA -0.037 4.239 4.320 -0.074 0.000 0.221 7 A C 2.465 180.029 177.584 -0.034 0.000 1.161 7 A CA 2.789 54.802 52.037 -0.040 0.000 0.653 7 A CB -0.871 18.110 19.000 -0.033 0.000 0.802 7 A HN 1.560 nan 8.150 nan 0.000 0.457 8 S N -0.511 115.182 115.700 -0.012 0.000 2.507 8 S HA -0.098 4.327 4.470 -0.074 0.000 0.235 8 S C 1.610 176.218 174.600 0.013 0.000 0.988 8 S CA 1.161 59.361 58.200 0.001 0.000 0.944 8 S CB -0.341 62.864 63.200 0.008 0.000 0.762 8 S HN 0.609 nan 8.310 nan 0.000 0.526 9 K N 0.238 120.646 120.400 0.012 0.000 2.286 9 K HA -0.012 4.264 4.320 -0.074 0.000 0.203 9 K C 1.127 177.768 176.600 0.068 0.000 1.045 9 K CA 1.121 57.437 56.287 0.049 0.000 0.935 9 K CB -0.331 32.204 32.500 0.058 0.000 0.737 9 K HN 0.343 nan 8.250 nan 0.000 0.460 10 L N 0.245 121.462 121.223 -0.011 0.000 2.558 10 L HA 0.105 4.400 4.340 -0.074 0.000 0.225 10 L C 0.574 177.479 176.870 0.058 0.000 1.128 10 L CA 0.108 54.946 54.840 -0.004 0.000 0.868 10 L CB -0.331 41.652 42.059 -0.127 0.000 1.006 10 L HN -0.030 nan 8.230 nan 0.000 0.454 11 A N 0.316 123.162 122.820 0.043 0.000 2.567 11 A HA 0.324 4.600 4.320 -0.074 0.000 0.240 11 A C 1.378 179.000 177.584 0.064 0.000 1.053 11 A CA 0.786 52.849 52.037 0.045 0.000 0.755 11 A CB -0.989 18.031 19.000 0.033 0.000 0.978 11 A HN 0.715 nan 8.150 nan 0.000 0.507 12 N N 0.245 118.981 118.700 0.060 0.000 2.741 12 N HA -0.152 4.544 4.740 -0.074 0.000 0.251 12 N C 0.620 176.176 175.510 0.078 0.000 1.112 12 N CA 2.450 55.536 53.050 0.059 0.000 0.750 12 N CB -2.466 36.048 38.487 0.045 0.000 1.119 12 N HN 2.190 nan 8.380 nan 0.000 0.561 13 T N -3.449 111.174 114.554 0.115 0.000 2.912 13 T HA 0.628 4.934 4.350 -0.074 0.000 0.280 13 T C -0.246 174.548 174.700 0.157 0.000 0.989 13 T CA -0.573 61.621 62.100 0.158 0.000 0.995 13 T CB 1.271 70.315 68.868 0.294 0.000 1.077 13 T HN 0.379 nan 8.240 nan 0.000 0.531 14 N N 0.479 119.273 118.700 0.157 0.000 2.419 14 N HA 0.580 5.275 4.740 -0.074 0.000 0.277 14 N C -1.146 174.561 175.510 0.328 0.000 1.006 14 N CA -0.496 52.656 53.050 0.171 0.000 0.923 14 N CB 1.626 40.129 38.487 0.026 0.000 1.140 14 N HN 0.539 nan 8.380 nan 0.000 0.488 15 V N 2.392 122.532 119.914 0.378 0.000 2.735 15 V HA 0.467 4.542 4.120 -0.074 0.000 0.310 15 V C -0.050 176.309 176.094 0.443 0.000 1.061 15 V CA -0.859 61.706 62.300 0.443 0.000 0.913 15 V CB 2.255 34.317 31.823 0.399 0.000 1.005 15 V HN 0.591 nan 8.190 nan 0.000 0.428 16 M N 4.376 124.166 119.600 0.317 0.000 2.336 16 M HA 0.690 5.126 4.480 -0.074 0.000 0.342 16 M C -1.703 174.711 176.300 0.190 0.000 1.128 16 M CA -0.492 54.872 55.300 0.106 0.000 1.016 16 M CB 1.694 34.083 32.600 -0.352 0.000 1.665 16 M HN 0.453 nan 8.290 nan 0.000 0.445 17 V N 5.936 125.939 119.914 0.147 0.000 2.305 17 V HA 0.276 4.351 4.120 -0.074 0.000 0.275 17 V C -0.352 175.805 176.094 0.105 0.000 1.020 17 V CA -0.816 61.583 62.300 0.166 0.000 0.811 17 V CB 1.043 32.924 31.823 0.096 0.000 1.031 17 V HN 0.704 nan 8.190 nan 0.000 0.439 18 V N 3.922 123.910 119.914 0.123 0.000 2.521 18 V HA 0.493 4.568 4.120 -0.074 0.000 0.286 18 V C 1.455 177.651 176.094 0.169 0.000 1.034 18 V CA 1.096 63.469 62.300 0.121 0.000 1.045 18 V CB 0.552 32.455 31.823 0.134 0.000 0.974 18 V HN 1.211 nan 8.190 nan 0.000 0.480 19 G N 4.147 113.031 108.800 0.141 0.000 2.147 19 G HA2 -0.198 3.718 3.960 -0.074 0.000 0.244 19 G HA3 -0.198 3.718 3.960 -0.074 0.000 0.244 19 G C 0.887 175.839 174.900 0.087 0.000 1.005 19 G CA 0.273 45.449 45.100 0.126 0.000 0.713 19 G HN 1.329 nan 8.290 nan 0.000 0.515 20 G N -0.250 108.600 108.800 0.084 0.000 2.679 20 G HA2 0.352 4.267 3.960 -0.074 0.000 0.212 20 G HA3 0.352 4.267 3.960 -0.074 0.000 0.212 20 G C 1.541 176.436 174.900 -0.009 0.000 1.137 20 G CA 1.678 46.796 45.100 0.030 0.000 0.787 20 G HN 1.517 nan 8.290 nan 0.000 0.534 21 A N 0.086 122.915 122.820 0.015 0.000 2.218 21 A HA 0.543 4.818 4.320 -0.074 0.000 0.209 21 A C 1.644 179.220 177.584 -0.014 0.000 1.168 21 A CA 0.807 52.815 52.037 -0.049 0.000 0.804 21 A CB -0.097 18.869 19.000 -0.057 0.000 0.834 21 A HN 0.455 nan 8.150 nan 0.000 0.482 22 G N -1.754 107.057 108.800 0.018 0.000 2.508 22 G HA2 0.334 4.250 3.960 -0.074 0.000 0.278 22 G HA3 0.334 4.250 3.960 -0.074 0.000 0.278 22 G C 0.681 175.616 174.900 0.058 0.000 1.389 22 G CA 0.050 45.177 45.100 0.046 0.000 1.050 22 G HN 0.178 nan 8.290 nan 0.000 0.522 23 F N -0.191 119.711 119.950 -0.079 0.000 2.014 23 F HA -0.105 4.378 4.527 -0.074 0.000 0.295 23 F C 2.602 178.308 175.800 -0.156 0.000 1.145 23 F CA 1.946 59.870 58.000 -0.127 0.000 1.178 23 F CB -0.779 38.159 39.000 -0.105 0.000 0.972 23 F HN 0.028 nan 8.300 nan 0.000 0.476 24 V N 1.025 120.594 119.914 -0.575 0.000 2.343 24 V HA -0.195 3.881 4.120 -0.074 0.000 0.247 24 V C 2.807 178.673 176.094 -0.380 0.000 1.051 24 V CA 1.873 63.786 62.300 -0.644 0.000 1.036 24 V CB -1.825 29.736 31.823 -0.436 0.000 0.654 24 V HN 0.601 nan 8.190 nan 0.000 0.451 25 G N 0.508 109.183 108.800 -0.208 0.000 2.421 25 G HA2 -0.294 3.621 3.960 -0.074 0.000 0.216 25 G HA3 -0.294 3.621 3.960 -0.074 0.000 0.216 25 G C 1.883 176.681 174.900 -0.171 0.000 1.171 25 G CA 1.455 46.463 45.100 -0.153 0.000 0.775 25 G HN 0.648 nan 8.290 nan 0.000 0.543 26 S N 0.891 116.503 115.700 -0.147 0.000 2.382 26 S HA -0.128 4.297 4.470 -0.074 0.000 0.228 26 S C 2.067 176.556 174.600 -0.186 0.000 1.027 26 S CA 1.380 59.498 58.200 -0.138 0.000 0.991 26 S CB -0.452 62.691 63.200 -0.095 0.000 0.823 26 S HN 0.394 nan 8.310 nan 0.000 0.469 27 N N 1.420 119.966 118.700 -0.256 0.000 2.188 27 N HA -0.001 4.694 4.740 -0.074 0.000 0.184 27 N C 1.737 177.067 175.510 -0.300 0.000 1.018 27 N CA 1.267 54.136 53.050 -0.301 0.000 0.858 27 N CB -0.472 37.762 38.487 -0.422 0.000 0.989 27 N HN 0.380 nan 8.380 nan 0.000 0.426 28 L N 1.454 122.476 121.223 -0.336 0.000 2.017 28 L HA -0.089 4.207 4.340 -0.074 0.000 0.208 28 L C 2.129 178.813 176.870 -0.310 0.000 1.073 28 L CA 1.289 55.904 54.840 -0.375 0.000 0.745 28 L CB -0.610 41.166 42.059 -0.471 0.000 0.894 28 L HN -0.145 nan 8.230 nan 0.000 0.432 29 V N -0.280 119.491 119.914 -0.239 0.000 2.332 29 V HA -0.328 3.748 4.120 -0.074 0.000 0.248 29 V C 2.844 178.838 176.094 -0.167 0.000 1.055 29 V CA 2.000 64.194 62.300 -0.178 0.000 1.038 29 V CB -0.967 30.780 31.823 -0.127 0.000 0.651 29 V HN 0.532 nan 8.190 nan 0.000 0.450 30 K N -0.035 120.268 120.400 -0.160 0.000 2.063 30 K HA -0.224 4.052 4.320 -0.074 0.000 0.208 30 K C 2.294 178.818 176.600 -0.127 0.000 1.048 30 K CA 1.980 58.190 56.287 -0.128 0.000 0.928 30 K CB -0.500 31.929 32.500 -0.120 0.000 0.713 30 K HN 0.518 nan 8.250 nan 0.000 0.442 31 R N 0.460 120.865 120.500 -0.159 0.000 2.090 31 R HA 0.199 4.495 4.340 -0.074 0.000 0.228 31 R C 2.368 178.587 176.300 -0.135 0.000 1.110 31 R CA 1.601 57.614 56.100 -0.145 0.000 0.973 31 R CB -0.747 29.445 30.300 -0.179 0.000 0.869 31 R HN 0.435 nan 8.270 nan 0.000 0.440 32 L N 0.101 121.225 121.223 -0.165 0.000 2.012 32 L HA -0.206 4.089 4.340 -0.074 0.000 0.210 32 L C 2.299 179.117 176.870 -0.088 0.000 1.073 32 L CA 1.480 56.244 54.840 -0.127 0.000 0.748 32 L CB -0.580 41.400 42.059 -0.131 0.000 0.891 32 L HN 0.197 nan 8.230 nan 0.000 0.431 33 L N -0.578 120.578 121.223 -0.111 0.000 2.079 33 L HA -0.227 4.068 4.340 -0.074 0.000 0.210 33 L C 2.518 179.361 176.870 -0.046 0.000 1.081 33 L CA 1.310 56.085 54.840 -0.108 0.000 0.752 33 L CB -0.596 41.345 42.059 -0.196 0.000 0.896 33 L HN 0.299 nan 8.230 nan 0.000 0.433 34 E N 0.188 120.360 120.200 -0.047 0.000 2.118 34 E HA -0.205 4.100 4.350 -0.074 0.000 0.195 34 E C 2.128 178.717 176.600 -0.018 0.000 0.992 34 E CA 1.022 57.407 56.400 -0.024 0.000 0.804 34 E CB -0.092 29.588 29.700 -0.033 0.000 0.741 34 E HN 0.497 nan 8.360 nan 0.000 0.458 35 L N -0.480 120.725 121.223 -0.030 0.000 2.599 35 L HA 0.108 4.404 4.340 -0.074 0.000 0.230 35 L C 1.107 177.975 176.870 -0.004 0.000 1.141 35 L CA 0.281 55.108 54.840 -0.022 0.000 0.877 35 L CB 0.013 42.048 42.059 -0.040 0.000 1.009 35 L HN 0.262 nan 8.230 nan 0.000 0.447 36 G N 1.082 109.883 108.800 0.002 0.000 2.212 36 G HA2 -0.240 3.676 3.960 -0.074 0.000 0.255 36 G HA3 -0.240 3.676 3.960 -0.074 0.000 0.255 36 G C 0.299 175.216 174.900 0.029 0.000 1.062 36 G CA 0.162 45.274 45.100 0.020 0.000 0.815 36 G HN 0.226 nan 8.290 nan 0.000 0.497 37 V N -2.034 117.895 119.914 0.024 0.000 2.999 37 V HA 0.418 4.494 4.120 -0.074 0.000 0.307 37 V C 1.568 177.696 176.094 0.056 0.000 1.084 37 V CA 0.706 63.036 62.300 0.050 0.000 1.155 37 V CB 0.941 32.799 31.823 0.059 0.000 0.975 37 V HN 0.365 nan 8.190 nan 0.000 0.490 38 N N 1.747 120.488 118.700 0.069 0.000 2.106 38 N HA -0.041 4.655 4.740 -0.074 0.000 0.188 38 N C 0.537 176.088 175.510 0.068 0.000 1.029 38 N CA 1.476 54.563 53.050 0.062 0.000 0.848 38 N CB 0.197 38.715 38.487 0.051 0.000 1.007 38 N HN 0.827 nan 8.380 nan 0.000 0.423 39 Q N -0.948 118.902 119.800 0.083 0.000 2.309 39 Q HA 0.509 4.804 4.340 -0.074 0.000 0.273 39 Q C -1.551 174.531 176.000 0.137 0.000 1.040 39 Q CA -0.884 54.976 55.803 0.095 0.000 0.834 39 Q CB 2.257 31.045 28.738 0.083 0.000 1.345 39 Q HN 0.054 nan 8.270 nan 0.000 0.414 40 V N 1.543 121.533 119.914 0.127 0.000 2.384 40 V HA 0.387 4.463 4.120 -0.074 0.000 0.287 40 V C -0.261 175.992 176.094 0.265 0.000 1.020 40 V CA -0.680 61.726 62.300 0.178 0.000 0.850 40 V CB 1.341 33.214 31.823 0.085 0.000 0.987 40 V HN 0.929 nan 8.190 nan 0.000 0.436 41 H N 4.221 123.424 119.070 0.222 0.000 2.641 41 H HA 0.555 5.067 4.556 -0.073 0.000 0.295 41 H C -0.920 174.521 175.328 0.187 0.000 1.070 41 H CA -0.697 55.488 56.048 0.229 0.000 1.257 41 H CB 1.346 31.308 29.762 0.334 0.000 1.393 41 H HN 0.493 nan 8.280 nan 0.000 0.464 42 V N 6.771 126.921 119.914 0.394 0.000 2.432 42 V HA 0.093 4.168 4.120 -0.074 0.000 0.275 42 V C -0.094 176.153 176.094 0.255 0.000 1.043 42 V CA -0.522 61.944 62.300 0.277 0.000 0.925 42 V CB 1.289 33.299 31.823 0.312 0.000 0.985 42 V HN 0.499 nan 8.190 nan 0.000 0.466 43 V N 4.835 124.787 119.914 0.064 0.000 2.378 43 V HA 0.577 4.652 4.120 -0.074 0.000 0.288 43 V C -0.475 175.693 176.094 0.123 0.000 1.016 43 V CA -0.327 61.976 62.300 0.004 0.000 0.840 43 V CB 1.547 33.269 31.823 -0.168 0.000 0.994 43 V HN 0.934 nan 8.190 nan 0.000 0.431 44 D N 3.435 123.954 120.400 0.198 0.000 2.931 44 D HA 0.164 4.759 4.640 -0.074 0.000 0.215 44 D C 0.041 176.468 176.300 0.212 0.000 1.297 44 D CA -0.361 53.787 54.000 0.248 0.000 0.892 44 D CB 1.983 42.993 40.800 0.350 0.000 1.642 44 D HN 0.534 nan 8.370 nan 0.000 0.560 45 N N 4.076 122.864 118.700 0.147 0.000 2.398 45 N HA 0.019 4.714 4.740 -0.074 0.000 0.188 45 N C 1.131 176.731 175.510 0.151 0.000 1.122 45 N CA 0.032 53.153 53.050 0.118 0.000 0.866 45 N CB -0.276 38.266 38.487 0.091 0.000 0.970 45 N HN 0.640 nan 8.380 nan 0.000 0.462 46 L N -1.060 120.273 121.223 0.183 0.000 4.001 46 L HA -0.227 4.069 4.340 -0.074 0.000 0.413 46 L C 1.083 178.024 176.870 0.119 0.000 1.185 46 L CA 0.046 54.979 54.840 0.155 0.000 0.963 46 L CB -1.586 40.578 42.059 0.176 0.000 1.976 46 L HN 0.200 nan 8.230 nan 0.000 0.939 47 L N 0.734 122.030 121.223 0.121 0.000 2.083 47 L HA -0.096 4.200 4.340 -0.074 0.000 0.209 47 L C 1.951 178.861 176.870 0.066 0.000 1.083 47 L CA 2.636 57.547 54.840 0.117 0.000 0.752 47 L CB -0.052 42.103 42.059 0.160 0.000 0.899 47 L HN 0.570 nan 8.230 nan 0.000 0.433 48 S N -2.180 113.545 115.700 0.041 0.000 2.902 48 S HA 0.784 5.210 4.470 -0.074 0.000 0.250 48 S C 0.076 174.654 174.600 -0.037 0.000 1.046 48 S CA -0.162 58.014 58.200 -0.040 0.000 1.069 48 S CB 0.078 63.225 63.200 -0.088 0.000 0.967 48 S HN 0.413 nan 8.310 nan 0.000 0.530 49 A N 0.936 123.767 122.820 0.018 0.000 2.532 49 A HA 0.864 5.139 4.320 -0.074 0.000 0.290 49 A C -1.206 176.397 177.584 0.031 0.000 1.143 49 A CA -0.646 51.404 52.037 0.021 0.000 0.728 49 A CB 1.271 20.296 19.000 0.042 0.000 1.317 49 A HN 0.210 nan 8.150 nan 0.000 0.414 50 E N 0.440 120.651 120.200 0.019 0.000 2.199 50 E HA 0.270 4.575 4.350 -0.074 0.000 0.269 50 E C -0.074 176.520 176.600 -0.010 0.000 0.899 50 E CA -0.653 55.758 56.400 0.018 0.000 0.772 50 E CB 2.106 31.820 29.700 0.022 0.000 1.155 50 E HN 0.708 nan 8.360 nan 0.000 0.408 51 K N 2.374 122.771 120.400 -0.005 0.000 2.280 51 K HA -0.093 4.182 4.320 -0.074 0.000 0.202 51 K C 1.812 178.365 176.600 -0.078 0.000 1.047 51 K CA 0.909 57.159 56.287 -0.061 0.000 0.942 51 K CB -0.176 32.339 32.500 0.025 0.000 0.739 51 K HN 0.584 nan 8.250 nan 0.000 0.457 52 I N -1.818 118.738 120.570 -0.023 0.000 2.850 52 I HA -0.159 3.967 4.170 -0.074 0.000 0.266 52 I C 0.967 177.080 176.117 -0.006 0.000 1.257 52 I CA 1.151 62.448 61.300 -0.005 0.000 1.465 52 I CB -0.240 37.774 38.000 0.024 0.000 1.091 52 I HN 0.009 nan 8.210 nan 0.000 0.467 53 N N 1.004 119.685 118.700 -0.031 0.000 2.398 53 N HA 0.161 4.857 4.740 -0.074 0.000 0.188 53 N C -0.272 175.171 175.510 -0.111 0.000 1.122 53 N CA 0.259 53.285 53.050 -0.040 0.000 0.866 53 N CB 0.655 39.129 38.487 -0.022 0.000 0.970 53 N HN 0.215 nan 8.380 nan 0.000 0.462 54 V N 3.560 123.364 119.914 -0.184 0.000 2.328 54 V HA 0.324 4.399 4.120 -0.074 0.000 0.278 54 V C -2.025 173.985 176.094 -0.140 0.000 1.021 54 V CA -1.595 60.548 62.300 -0.262 0.000 0.838 54 V CB 1.674 33.112 31.823 -0.642 0.000 0.999 54 V HN 0.000 nan 8.190 nan 0.000 0.447 55 P HA 0.248 nan 4.420 nan 0.000 0.271 55 P C -0.947 176.387 177.300 0.056 0.000 1.218 55 P CA -0.333 62.774 63.100 0.011 0.000 0.780 55 P CB 1.019 32.741 31.700 0.037 0.000 0.901 56 D N 1.614 122.061 120.400 0.078 0.000 2.485 56 D HA 0.207 4.803 4.640 -0.074 0.000 0.221 56 D C -0.097 176.272 176.300 0.115 0.000 1.112 56 D CA 0.424 54.477 54.000 0.088 0.000 0.911 56 D CB -0.107 40.727 40.800 0.058 0.000 1.019 56 D HN 0.360 nan 8.370 nan 0.000 0.516 57 H N 2.052 121.140 119.070 0.030 0.000 2.851 57 H HA 0.268 4.778 4.556 -0.076 0.000 0.372 57 H C -2.150 173.199 175.328 0.035 0.000 1.158 57 H CA -1.780 54.285 56.048 0.027 0.000 1.159 57 H CB 2.757 32.532 29.762 0.021 0.000 1.757 57 H HN -0.044 nan 8.280 nan 0.000 0.546 58 P HA 0.018 nan 4.420 nan 0.000 0.225 58 P C 0.748 178.192 177.300 0.240 0.000 1.156 58 P CA 1.005 64.183 63.100 0.130 0.000 0.787 58 P CB 0.224 31.917 31.700 -0.011 0.000 0.802 59 A N -0.413 122.686 122.820 0.466 0.000 2.218 59 A HA 0.196 4.472 4.320 -0.074 0.000 0.209 59 A C 0.931 178.578 177.584 0.106 0.000 1.168 59 A CA 0.272 52.427 52.037 0.198 0.000 0.804 59 A CB -0.239 18.824 19.000 0.105 0.000 0.834 59 A HN 0.058 nan 8.150 nan 0.000 0.482 60 V N 0.934 120.931 119.914 0.139 0.000 2.370 60 V HA 0.360 4.435 4.120 -0.074 0.000 0.283 60 V C 0.179 176.366 176.094 0.155 0.000 1.023 60 V CA -0.659 61.708 62.300 0.112 0.000 0.857 60 V CB 1.203 33.065 31.823 0.065 0.000 0.985 60 V HN 0.502 nan 8.190 nan 0.000 0.443 61 R N 4.259 124.862 120.500 0.172 0.000 2.346 61 R HA 0.518 4.814 4.340 -0.074 0.000 0.311 61 R C -1.627 174.875 176.300 0.337 0.000 0.983 61 R CA -0.525 55.672 56.100 0.161 0.000 0.880 61 R CB 1.082 31.376 30.300 -0.009 0.000 1.100 61 R HN 0.543 nan 8.270 nan 0.000 0.453 62 F N 2.964 122.993 119.950 0.132 0.000 2.449 62 F HA 0.415 4.897 4.527 -0.075 0.000 0.342 62 F C -1.185 174.714 175.800 0.165 0.000 1.127 62 F CA -0.702 57.394 58.000 0.160 0.000 0.975 62 F CB 2.024 41.087 39.000 0.105 0.000 1.146 62 F HN 0.361 nan 8.300 nan 0.000 0.444 63 S N 5.155 120.760 115.700 -0.159 0.000 2.448 63 S HA 0.157 4.583 4.470 -0.074 0.000 0.320 63 S C -0.128 174.070 174.600 -0.671 0.000 1.071 63 S CA -0.595 57.439 58.200 -0.276 0.000 1.113 63 S CB 0.570 63.839 63.200 0.115 0.000 0.972 63 S HN 0.705 nan 8.310 nan 0.000 0.465 64 E N 3.371 123.070 120.200 -0.834 0.000 1.892 64 E HA 0.214 4.519 4.350 -0.074 0.000 0.271 64 E C -0.168 176.305 176.600 -0.212 0.000 1.146 64 E CA -0.150 55.871 56.400 -0.631 0.000 1.096 64 E CB -0.077 29.335 29.700 -0.481 0.000 1.155 64 E HN 0.638 nan 8.360 nan 0.000 0.458 65 T N -0.547 113.929 114.554 -0.130 0.000 2.885 65 T HA 0.219 4.524 4.350 -0.074 0.000 0.322 65 T C -0.466 174.224 174.700 -0.015 0.000 1.387 65 T CA -0.816 61.254 62.100 -0.051 0.000 1.041 65 T CB 1.537 70.376 68.868 -0.049 0.000 1.287 65 T HN 0.075 nan 8.240 nan 0.000 0.491 66 S N 1.198 116.899 115.700 0.002 0.000 2.562 66 S HA 0.228 4.653 4.470 -0.074 0.000 0.281 66 S C 1.291 175.880 174.600 -0.018 0.000 1.333 66 S CA -0.621 57.584 58.200 0.009 0.000 1.052 66 S CB 0.011 63.219 63.200 0.013 0.000 0.884 66 S HN 0.706 nan 8.310 nan 0.000 0.506 67 I N 4.614 125.168 120.570 -0.027 0.000 2.756 67 I HA -0.069 4.057 4.170 -0.074 0.000 0.262 67 I C 2.276 178.340 176.117 -0.087 0.000 1.225 67 I CA 1.857 63.113 61.300 -0.073 0.000 1.472 67 I CB -0.548 37.390 38.000 -0.104 0.000 1.094 67 I HN 0.921 nan 8.210 nan 0.000 0.454 68 T N -2.880 111.636 114.554 -0.064 0.000 3.160 68 T HA -0.037 4.268 4.350 -0.074 0.000 0.257 68 T C 0.799 175.472 174.700 -0.044 0.000 1.147 68 T CA -0.014 62.047 62.100 -0.066 0.000 1.064 68 T CB -0.905 67.931 68.868 -0.053 0.000 0.949 68 T HN 0.404 nan 8.240 nan 0.000 0.526 69 D N 1.424 121.805 120.400 -0.032 0.000 2.401 69 D HA 0.071 4.666 4.640 -0.074 0.000 0.254 69 D C 0.715 177.003 176.300 -0.020 0.000 1.192 69 D CA -0.182 53.807 54.000 -0.019 0.000 0.885 69 D CB 0.580 41.373 40.800 -0.012 0.000 1.147 69 D HN -0.024 nan 8.370 nan 0.000 0.478 70 D N 3.295 123.686 120.400 -0.015 0.000 2.123 70 D HA -0.187 4.408 4.640 -0.074 0.000 0.196 70 D C 1.892 178.190 176.300 -0.002 0.000 0.992 70 D CA 1.328 55.321 54.000 -0.013 0.000 0.833 70 D CB -0.286 40.509 40.800 -0.009 0.000 0.954 70 D HN 0.550 nan 8.370 nan 0.000 0.455 71 A N 0.809 123.630 122.820 0.003 0.000 1.902 71 A HA -0.155 4.120 4.320 -0.074 0.000 0.217 71 A C 2.215 179.812 177.584 0.021 0.000 1.181 71 A CA 1.176 53.220 52.037 0.011 0.000 0.623 71 A CB -0.787 18.219 19.000 0.010 0.000 0.818 71 A HN 0.256 nan 8.150 nan 0.000 0.443 72 L N -0.258 120.974 121.223 0.016 0.000 2.017 72 L HA -0.133 4.163 4.340 -0.074 0.000 0.208 72 L C 2.337 179.232 176.870 0.042 0.000 1.073 72 L CA 1.805 56.664 54.840 0.032 0.000 0.745 72 L CB -0.438 41.629 42.059 0.013 0.000 0.894 72 L HN 0.406 nan 8.230 nan 0.000 0.432 73 L N -0.532 120.698 121.223 0.011 0.000 2.017 73 L HA -0.201 4.095 4.340 -0.074 0.000 0.208 73 L C 2.709 179.604 176.870 0.042 0.000 1.073 73 L CA 1.271 56.113 54.840 0.004 0.000 0.745 73 L CB -0.959 41.077 42.059 -0.038 0.000 0.894 73 L HN 0.407 nan 8.230 nan 0.000 0.432 74 A N -0.015 122.825 122.820 0.034 0.000 1.978 74 A HA -0.231 4.044 4.320 -0.074 0.000 0.220 74 A C 2.492 180.120 177.584 0.074 0.000 1.170 74 A CA 2.023 54.086 52.037 0.043 0.000 0.636 74 A CB -0.672 18.342 19.000 0.023 0.000 0.810 74 A HN 0.545 nan 8.150 nan 0.000 0.448 75 S N -0.568 115.181 115.700 0.081 0.000 2.481 75 S HA 0.136 4.562 4.470 -0.074 0.000 0.231 75 S C 0.709 175.401 174.600 0.152 0.000 0.996 75 S CA -0.113 58.144 58.200 0.094 0.000 0.942 75 S CB -0.720 62.529 63.200 0.082 0.000 0.768 75 S HN 0.394 nan 8.310 nan 0.000 0.520 76 L N 2.179 123.534 121.223 0.220 0.000 2.490 76 L HA 0.176 4.471 4.340 -0.074 0.000 0.274 76 L C 0.583 177.666 176.870 0.355 0.000 1.201 76 L CA 0.152 55.213 54.840 0.369 0.000 0.869 76 L CB 0.294 42.615 42.059 0.437 0.000 1.123 76 L HN 0.411 nan 8.230 nan 0.000 0.484 77 Q N 1.369 121.299 119.800 0.217 0.000 2.248 77 Q HA 0.161 4.457 4.340 -0.074 0.000 0.263 77 Q C -0.661 175.013 176.000 -0.542 0.000 1.007 77 Q CA -0.863 54.874 55.803 -0.111 0.000 0.877 77 Q CB 1.838 30.498 28.738 -0.129 0.000 1.315 77 Q HN 0.395 nan 8.270 nan 0.000 0.454 78 D N 1.859 121.743 120.400 -0.861 0.000 2.688 78 D HA -0.019 4.577 4.640 -0.074 0.000 0.228 78 D C 0.057 176.052 176.300 -0.508 0.000 1.116 78 D CA 0.193 53.541 54.000 -1.086 0.000 1.023 78 D CB -0.060 40.270 40.800 -0.783 0.000 1.100 78 D HN 0.615 nan 8.370 nan 0.000 0.487 79 E N 0.725 120.626 120.200 -0.498 0.000 2.714 79 E HA 0.026 4.332 4.350 -0.074 0.000 0.219 79 E C -0.627 175.662 176.600 -0.518 0.000 0.979 79 E CA -0.546 55.574 56.400 -0.467 0.000 1.092 79 E CB -0.032 29.374 29.700 -0.490 0.000 1.049 79 E HN 0.157 nan 8.360 nan 0.000 0.487 80 Y N 1.412 121.690 120.300 -0.035 0.000 2.330 80 Y HA 0.275 4.797 4.550 -0.047 0.000 0.336 80 Y C 0.941 176.824 175.900 -0.028 0.000 1.036 80 Y CA -0.833 57.289 58.100 0.037 0.000 1.125 80 Y CB 1.357 39.893 38.460 0.127 0.000 1.194 80 Y HN -0.081 nan 8.280 nan 0.000 0.469 81 D N 1.639 122.088 120.400 0.081 0.000 2.213 81 D HA -0.064 4.531 4.640 -0.074 0.000 0.205 81 D C -0.541 175.445 176.300 -0.524 0.000 0.961 81 D CA 1.444 55.325 54.000 -0.199 0.000 0.853 81 D CB 0.312 41.027 40.800 -0.141 0.000 0.967 81 D HN 0.408 nan 8.370 nan 0.000 0.496 82 Y N -0.423 119.946 120.300 0.115 0.000 2.504 82 Y HA 0.403 4.911 4.550 -0.071 0.000 0.344 82 Y C -0.408 175.474 175.900 -0.029 0.000 1.023 82 Y CA -0.941 57.142 58.100 -0.028 0.000 1.020 82 Y CB 2.345 40.763 38.460 -0.071 0.000 1.282 82 Y HN -0.409 nan 8.280 nan 0.000 0.454 83 V N 3.604 123.497 119.914 -0.034 0.000 2.588 83 V HA 0.453 4.529 4.120 -0.074 0.000 0.304 83 V C -1.212 174.763 176.094 -0.199 0.000 1.042 83 V CA -1.068 61.207 62.300 -0.041 0.000 0.877 83 V CB 1.647 33.447 31.823 -0.040 0.000 0.996 83 V HN 0.525 nan 8.190 nan 0.000 0.425 84 F N 3.299 123.324 119.950 0.126 0.000 2.402 84 F HA 0.454 4.936 4.527 -0.076 0.000 0.355 84 F C 0.114 176.024 175.800 0.184 0.000 1.123 84 F CA -0.514 57.566 58.000 0.134 0.000 1.021 84 F CB 1.102 40.141 39.000 0.066 0.000 1.160 84 F HN 0.566 nan 8.300 nan 0.000 0.451 85 H N 5.091 124.315 119.070 0.257 0.000 2.685 85 H HA 0.441 4.954 4.556 -0.073 0.000 0.286 85 H C -0.310 175.145 175.328 0.213 0.000 1.102 85 H CA -0.593 55.589 56.048 0.222 0.000 1.254 85 H CB 0.516 30.438 29.762 0.267 0.000 1.397 85 H HN 0.713 nan 8.280 nan 0.000 0.473 86 L N 3.345 124.648 121.223 0.133 0.000 2.858 86 L HA 0.452 4.747 4.340 -0.074 0.000 0.251 86 L C 1.027 177.889 176.870 -0.014 0.000 1.149 86 L CA -0.167 54.671 54.840 -0.004 0.000 0.955 86 L CB 0.193 42.288 42.059 0.060 0.000 1.289 86 L HN 0.537 nan 8.230 nan 0.000 0.542 87 A N 0.371 123.235 122.820 0.073 0.000 2.483 87 A HA 0.456 4.731 4.320 -0.074 0.000 0.238 87 A C 0.234 177.864 177.584 0.076 0.000 1.070 87 A CA 0.749 52.871 52.037 0.142 0.000 0.770 87 A CB 0.523 19.686 19.000 0.270 0.000 1.008 87 A HN 0.156 nan 8.150 nan 0.000 0.497 88 T N -0.426 114.209 114.554 0.134 0.000 2.718 88 T HA 0.436 4.741 4.350 -0.074 0.000 0.306 88 T C -2.017 172.843 174.700 0.267 0.000 1.485 88 T CA -0.333 61.862 62.100 0.159 0.000 0.997 88 T CB 0.802 69.758 68.868 0.148 0.000 1.504 88 T HN 0.690 nan 8.240 nan 0.000 0.497 89 Y N 3.056 123.447 120.300 0.152 0.000 2.434 89 Y HA 0.443 4.948 4.550 -0.075 0.000 0.341 89 Y C 0.017 176.029 175.900 0.187 0.000 0.965 89 Y CA -0.858 57.334 58.100 0.152 0.000 1.205 89 Y CB 0.151 38.684 38.460 0.122 0.000 1.121 89 Y HN 0.609 nan 8.280 nan 0.000 0.507 90 H N 5.319 124.213 119.070 -0.293 0.000 2.723 90 H HA 0.462 4.973 4.556 -0.075 0.000 0.294 90 H C -0.158 174.880 175.328 -0.483 0.000 1.079 90 H CA 0.750 56.628 56.048 -0.283 0.000 1.411 90 H CB 0.660 30.301 29.762 -0.201 0.000 1.439 90 H HN 0.971 nan 8.280 nan 0.000 0.474 91 G N 3.898 112.392 108.800 -0.511 0.000 3.354 91 G HA2 -0.057 3.859 3.960 -0.074 0.000 0.174 91 G HA3 -0.057 3.859 3.960 -0.074 0.000 0.174 91 G C 0.704 175.254 174.900 -0.583 0.000 1.140 91 G CA -0.319 44.283 45.100 -0.829 0.000 0.897 91 G HN 0.536 nan 8.290 nan 0.000 0.685 92 N N 0.017 118.299 118.700 -0.696 0.000 2.018 92 N HA -0.144 4.551 4.740 -0.074 0.000 0.196 92 N C 2.209 177.639 175.510 -0.133 0.000 1.043 92 N CA 1.880 54.743 53.050 -0.311 0.000 0.856 92 N CB -0.045 38.286 38.487 -0.261 0.000 1.042 92 N HN 0.462 nan 8.380 nan 0.000 0.423 93 Q N 0.229 119.934 119.800 -0.159 0.000 2.050 93 Q HA -0.099 4.197 4.340 -0.074 0.000 0.202 93 Q C 1.916 177.885 176.000 -0.052 0.000 0.980 93 Q CA 1.393 57.144 55.803 -0.087 0.000 0.840 93 Q CB 0.065 28.728 28.738 -0.125 0.000 0.898 93 Q HN 0.344 nan 8.270 nan 0.000 0.424 94 S N 0.483 116.100 115.700 -0.138 0.000 2.370 94 S HA -0.199 4.226 4.470 -0.074 0.000 0.226 94 S C 2.059 176.802 174.600 0.238 0.000 1.033 94 S CA 1.464 59.613 58.200 -0.086 0.000 1.011 94 S CB -0.393 62.564 63.200 -0.405 0.000 0.852 94 S HN 0.593 nan 8.310 nan 0.000 0.457 95 S N 1.700 117.541 115.700 0.236 0.000 2.383 95 S HA 0.016 4.442 4.470 -0.074 0.000 0.227 95 S C 1.800 176.516 174.600 0.194 0.000 1.026 95 S CA 0.760 59.156 58.200 0.325 0.000 0.981 95 S CB -0.701 62.689 63.200 0.316 0.000 0.818 95 S HN 0.478 nan 8.310 nan 0.000 0.472 96 I N 1.383 122.039 120.570 0.144 0.000 2.286 96 I HA -0.183 3.943 4.170 -0.074 0.000 0.248 96 I C 2.776 178.977 176.117 0.139 0.000 1.115 96 I CA 1.899 63.267 61.300 0.114 0.000 1.392 96 I CB -0.491 37.564 38.000 0.091 0.000 1.065 96 I HN 0.433 nan 8.210 nan 0.000 0.418 97 H N 0.035 119.156 119.070 0.085 0.000 2.389 97 H HA -0.100 4.411 4.556 -0.074 0.000 0.299 97 H C 0.466 175.852 175.328 0.096 0.000 1.081 97 H CA 1.431 57.537 56.048 0.097 0.000 1.345 97 H CB 0.286 30.105 29.762 0.094 0.000 1.393 97 H HN 0.111 nan 8.280 nan 0.000 0.520 98 D N -1.540 118.971 120.400 0.184 0.000 2.364 98 D HA 0.149 4.745 4.640 -0.074 0.000 0.251 98 D C -2.203 174.122 176.300 0.041 0.000 1.282 98 D CA -1.967 52.083 54.000 0.084 0.000 0.927 98 D CB 1.120 42.011 40.800 0.151 0.000 1.267 98 D HN 0.081 nan 8.370 nan 0.000 0.531 99 P HA -0.020 nan 4.420 nan 0.000 0.221 99 P C 1.604 178.899 177.300 -0.008 0.000 1.145 99 P CA 0.688 63.799 63.100 0.019 0.000 0.795 99 P CB 0.471 32.183 31.700 0.020 0.000 0.775 100 L N -1.570 119.635 121.223 -0.031 0.000 2.162 100 L HA -0.005 4.290 4.340 -0.074 0.000 0.205 100 L C 2.414 179.241 176.870 -0.072 0.000 1.086 100 L CA 1.103 55.927 54.840 -0.026 0.000 0.778 100 L CB -1.046 40.994 42.059 -0.032 0.000 0.928 100 L HN -0.053 nan 8.230 nan 0.000 0.446 101 A N 0.338 123.050 122.820 -0.179 0.000 1.902 101 A HA -0.288 3.988 4.320 -0.074 0.000 0.217 101 A C 1.925 179.016 177.584 -0.822 0.000 1.181 101 A CA 2.117 53.900 52.037 -0.423 0.000 0.623 101 A CB -0.632 18.119 19.000 -0.415 0.000 0.818 101 A HN 0.454 nan 8.150 nan 0.000 0.443 102 D N -1.486 118.472 120.400 -0.736 0.000 2.104 102 D HA -0.257 4.339 4.640 -0.074 0.000 0.194 102 D C 1.917 178.134 176.300 -0.138 0.000 0.994 102 D CA 1.595 55.337 54.000 -0.431 0.000 0.830 102 D CB -0.306 40.489 40.800 -0.009 0.000 0.959 102 D HN 0.607 nan 8.370 nan 0.000 0.452 103 H N 0.037 119.034 119.070 -0.123 0.000 2.352 103 H HA -0.161 4.351 4.556 -0.074 0.000 0.299 103 H C 1.947 177.257 175.328 -0.030 0.000 1.097 103 H CA 1.950 57.980 56.048 -0.031 0.000 1.311 103 H CB -0.049 29.707 29.762 -0.009 0.000 1.377 103 H HN 0.234 nan 8.280 nan 0.000 0.504 104 E N 0.604 120.773 120.200 -0.050 0.000 2.110 104 E HA -0.113 4.193 4.350 -0.074 0.000 0.193 104 E C 1.329 177.872 176.600 -0.094 0.000 0.988 104 E CA 1.455 57.815 56.400 -0.068 0.000 0.804 104 E CB -0.062 29.636 29.700 -0.004 0.000 0.745 104 E HN 0.460 nan 8.360 nan 0.000 0.458 105 N N -0.416 118.240 118.700 -0.073 0.000 2.203 105 N HA 0.054 4.750 4.740 -0.074 0.000 0.207 105 N C 0.389 175.947 175.510 0.081 0.000 1.130 105 N CA 0.143 53.215 53.050 0.037 0.000 0.861 105 N CB 0.656 39.228 38.487 0.143 0.000 1.005 105 N HN 0.111 nan 8.380 nan 0.000 0.507 106 N N -0.829 117.875 118.700 0.007 0.000 2.160 106 N HA 0.105 4.801 4.740 -0.074 0.000 0.242 106 N C 0.996 176.506 175.510 0.001 0.000 1.204 106 N CA 0.633 53.702 53.050 0.031 0.000 0.813 106 N CB 0.471 38.987 38.487 0.049 0.000 1.384 106 N HN -0.153 nan 8.380 nan 0.000 0.476 107 T N 0.505 115.010 114.554 -0.081 0.000 3.087 107 T HA 0.150 4.456 4.350 -0.074 0.000 0.237 107 T C 1.555 176.217 174.700 -0.064 0.000 0.990 107 T CA 0.241 62.340 62.100 -0.002 0.000 1.160 107 T CB 0.224 69.120 68.868 0.047 0.000 0.923 107 T HN 0.017 nan 8.240 nan 0.000 0.442 108 L N 2.293 123.317 121.223 -0.333 0.000 2.141 108 L HA -0.041 4.254 4.340 -0.074 0.000 0.209 108 L C 2.589 179.340 176.870 -0.198 0.000 1.094 108 L CA 1.938 56.617 54.840 -0.268 0.000 0.763 108 L CB -1.207 40.673 42.059 -0.297 0.000 0.908 108 L HN 0.437 nan 8.230 nan 0.000 0.437 109 T N -4.140 110.328 114.554 -0.143 0.000 2.597 109 T HA -0.279 4.027 4.350 -0.074 0.000 0.267 109 T C 1.793 176.313 174.700 -0.299 0.000 1.053 109 T CA 2.297 64.316 62.100 -0.136 0.000 1.165 109 T CB -1.418 67.474 68.868 0.040 0.000 0.863 109 T HN 0.374 nan 8.240 nan 0.000 0.427 110 T N 2.341 116.764 114.554 -0.218 0.000 2.708 110 T HA 0.022 4.328 4.350 -0.074 0.000 0.266 110 T C 1.884 176.076 174.700 -0.847 0.000 1.037 110 T CA 1.248 63.017 62.100 -0.552 0.000 1.146 110 T CB -0.612 68.091 68.868 -0.275 0.000 0.865 110 T HN 0.215 nan 8.240 nan 0.000 0.435 111 L N 1.324 122.149 121.223 -0.664 0.000 1.989 111 L HA -0.061 4.235 4.340 -0.074 0.000 0.211 111 L C 2.213 178.770 176.870 -0.521 0.000 1.071 111 L CA 1.853 56.212 54.840 -0.801 0.000 0.749 111 L CB -0.509 41.091 42.059 -0.765 0.000 0.890 111 L HN 0.104 nan 8.230 nan 0.000 0.431 112 K N -1.006 119.168 120.400 -0.376 0.000 2.148 112 K HA -0.162 4.113 4.320 -0.074 0.000 0.204 112 K C 2.007 178.430 176.600 -0.295 0.000 1.050 112 K CA 1.387 57.512 56.287 -0.270 0.000 0.942 112 K CB -0.417 31.969 32.500 -0.189 0.000 0.724 112 K HN 0.254 nan 8.250 nan 0.000 0.446 113 L N 0.466 121.461 121.223 -0.380 0.000 1.994 113 L HA -0.191 4.105 4.340 -0.074 0.000 0.208 113 L C 2.065 178.778 176.870 -0.261 0.000 1.071 113 L CA 1.792 56.423 54.840 -0.349 0.000 0.745 113 L CB -0.633 41.133 42.059 -0.488 0.000 0.892 113 L HN 0.112 nan 8.230 nan 0.000 0.431 114 Y N 0.109 120.063 120.300 -0.578 0.000 2.224 114 Y HA -0.202 4.302 4.550 -0.076 0.000 0.289 114 Y C 2.745 178.170 175.900 -0.793 0.000 1.146 114 Y CA 1.351 58.970 58.100 -0.802 0.000 1.182 114 Y CB -0.969 36.715 38.460 -1.294 0.000 0.983 114 Y HN 0.398 nan 8.280 nan 0.000 0.524 115 E N 0.579 120.514 120.200 -0.442 0.000 2.110 115 E HA -0.202 4.104 4.350 -0.074 0.000 0.193 115 E C 2.338 178.834 176.600 -0.173 0.000 0.988 115 E CA 1.222 57.499 56.400 -0.205 0.000 0.804 115 E CB -0.027 29.613 29.700 -0.099 0.000 0.745 115 E HN 0.157 nan 8.360 nan 0.000 0.458 116 R N -0.024 120.355 120.500 -0.201 0.000 2.073 116 R HA 0.088 4.383 4.340 -0.074 0.000 0.229 116 R C 2.148 178.189 176.300 -0.431 0.000 1.120 116 R CA 1.287 57.271 56.100 -0.194 0.000 0.967 116 R CB -0.560 29.602 30.300 -0.231 0.000 0.862 116 R HN 0.289 nan 8.270 nan 0.000 0.436 117 L N 1.729 122.638 121.223 -0.524 0.000 2.362 117 L HA -0.096 4.200 4.340 -0.074 0.000 0.219 117 L C 2.173 178.816 176.870 -0.378 0.000 1.134 117 L CA 1.378 55.832 54.840 -0.644 0.000 0.807 117 L CB -0.565 41.271 42.059 -0.371 0.000 0.927 117 L HN 0.329 nan 8.230 nan 0.000 0.447 118 K N 0.360 120.536 120.400 -0.373 0.000 2.209 118 K HA -0.183 4.093 4.320 -0.074 0.000 0.204 118 K C 1.305 177.758 176.600 -0.246 0.000 1.048 118 K CA 1.531 57.615 56.287 -0.339 0.000 0.940 118 K CB -0.407 31.805 32.500 -0.479 0.000 0.729 118 K HN 0.572 nan 8.250 nan 0.000 0.451 119 H N -0.954 118.095 119.070 -0.035 0.000 2.529 119 H HA 0.177 4.691 4.556 -0.070 0.000 0.277 119 H C -0.413 175.101 175.328 0.311 0.000 1.004 119 H CA -0.833 55.278 56.048 0.105 0.000 1.167 119 H CB -0.034 29.786 29.762 0.098 0.000 1.445 119 H HN -0.016 nan 8.280 nan 0.000 0.554 120 F N 2.676 122.704 119.950 0.130 0.000 2.445 120 F HA 0.182 4.690 4.527 -0.033 0.000 0.359 120 F C 1.338 177.162 175.800 0.040 0.000 1.101 120 F CA -0.952 57.099 58.000 0.084 0.000 1.177 120 F CB 1.446 40.498 39.000 0.088 0.000 1.110 120 F HN -0.035 nan 8.300 nan 0.000 0.522 121 K N 2.567 123.062 120.400 0.158 0.000 2.356 121 K HA 0.040 4.316 4.320 -0.074 0.000 0.195 121 K C 1.922 178.535 176.600 0.023 0.000 1.037 121 K CA 0.235 56.565 56.287 0.073 0.000 1.014 121 K CB 0.147 32.672 32.500 0.041 0.000 0.815 121 K HN 0.542 nan 8.250 nan 0.000 0.507 122 R N 0.896 121.396 120.500 0.000 0.000 2.236 122 R HA 0.108 4.404 4.340 -0.074 0.000 0.208 122 R C 0.369 176.639 176.300 -0.050 0.000 1.036 122 R CA 0.057 56.132 56.100 -0.041 0.000 1.001 122 R CB 0.029 30.282 30.300 -0.078 0.000 0.896 122 R HN 0.008 nan 8.270 nan 0.000 0.464 123 L N 1.972 123.200 121.223 0.008 0.000 2.559 123 L HA -0.047 4.248 4.340 -0.074 0.000 0.274 123 L C 0.909 177.699 176.870 -0.134 0.000 1.205 123 L CA 0.456 55.268 54.840 -0.046 0.000 0.907 123 L CB 0.754 42.832 42.059 0.031 0.000 1.153 123 L HN 0.137 nan 8.230 nan 0.000 0.490 124 K N 1.760 121.974 120.400 -0.310 0.000 2.287 124 K HA 0.148 4.423 4.320 -0.074 0.000 0.199 124 K C -0.066 176.437 176.600 -0.162 0.000 1.061 124 K CA 0.444 56.563 56.287 -0.280 0.000 0.976 124 K CB 0.404 32.629 32.500 -0.458 0.000 0.898 124 K HN 0.229 nan 8.250 nan 0.000 0.492 125 K N -0.035 120.253 120.400 -0.188 0.000 2.557 125 K HA 0.357 4.632 4.320 -0.074 0.000 0.261 125 K C -1.967 174.607 176.600 -0.045 0.000 0.932 125 K CA -0.457 55.826 56.287 -0.007 0.000 0.829 125 K CB 2.344 34.942 32.500 0.163 0.000 1.358 125 K HN -0.240 nan 8.250 nan 0.000 0.430 126 V N 3.467 123.344 119.914 -0.061 0.000 2.407 126 V HA 0.489 4.564 4.120 -0.074 0.000 0.291 126 V C -0.860 175.225 176.094 -0.016 0.000 1.018 126 V CA -0.910 61.347 62.300 -0.072 0.000 0.842 126 V CB 1.673 33.434 31.823 -0.103 0.000 0.996 126 V HN 0.488 nan 8.190 nan 0.000 0.426 127 V N 5.619 125.498 119.914 -0.058 0.000 2.370 127 V HA 0.381 4.457 4.120 -0.074 0.000 0.283 127 V C -0.815 175.432 176.094 0.256 0.000 1.023 127 V CA -0.738 61.598 62.300 0.059 0.000 0.857 127 V CB 1.469 33.267 31.823 -0.041 0.000 0.985 127 V HN 0.768 nan 8.190 nan 0.000 0.443 128 Y N 4.743 125.138 120.300 0.159 0.000 2.331 128 Y HA 0.514 5.019 4.550 -0.075 0.000 0.338 128 Y C 0.666 176.619 175.900 0.087 0.000 0.976 128 Y CA -1.158 57.038 58.100 0.158 0.000 1.137 128 Y CB 1.561 40.154 38.460 0.222 0.000 1.172 128 Y HN 0.684 nan 8.280 nan 0.000 0.478 129 S N 5.388 120.814 115.700 -0.456 0.000 2.430 129 S HA 0.746 5.172 4.470 -0.074 0.000 0.282 129 S C 0.100 174.016 174.600 -1.140 0.000 1.186 129 S CA -0.468 57.416 58.200 -0.527 0.000 1.060 129 S CB 0.413 63.496 63.200 -0.196 0.000 0.966 129 S HN 0.898 nan 8.310 nan 0.000 0.501 130 A N 3.255 125.539 122.820 -0.893 0.000 2.261 130 A HA 0.928 5.203 4.320 -0.074 0.000 0.323 130 A C 0.503 177.731 177.584 -0.593 0.000 1.107 130 A CA -0.577 51.034 52.037 -0.709 0.000 0.883 130 A CB 0.449 19.282 19.000 -0.279 0.000 1.251 130 A HN 1.289 nan 8.150 nan 0.000 0.502 131 A N -0.544 122.048 122.820 -0.380 0.000 2.240 131 A HA 0.684 4.960 4.320 -0.074 0.000 0.292 131 A C 0.799 178.259 177.584 -0.207 0.000 1.121 131 A CA 0.094 51.954 52.037 -0.295 0.000 0.851 131 A CB -0.242 18.658 19.000 -0.167 0.000 1.167 131 A HN 1.686 nan 8.150 nan 0.000 0.503 148 E N 1.273 121.462 120.200 -0.018 0.000 2.585 148 E HA 0.415 4.720 4.350 -0.074 0.000 0.252 148 E C 0.080 176.652 176.600 -0.046 0.000 0.981 148 E CA 1.154 57.530 56.400 -0.040 0.000 0.943 148 E CB 1.159 30.811 29.700 -0.078 0.000 0.923 148 E HN 0.366 nan 8.360 nan 0.000 0.486 149 T N 1.803 116.331 114.554 -0.044 0.000 2.916 149 T HA 0.323 4.629 4.350 -0.074 0.000 0.292 149 T C -0.730 173.934 174.700 -0.060 0.000 1.055 149 T CA -0.842 61.231 62.100 -0.045 0.000 1.009 149 T CB 0.923 69.773 68.868 -0.029 0.000 1.118 149 T HN 0.231 nan 8.240 nan 0.000 0.497 150 D N 2.158 122.518 120.400 -0.066 0.000 2.593 150 D HA 0.305 4.901 4.640 -0.074 0.000 0.241 150 D C -0.321 175.920 176.300 -0.098 0.000 1.257 150 D CA -0.050 53.892 54.000 -0.097 0.000 0.828 150 D CB 0.169 40.908 40.800 -0.102 0.000 1.049 150 D HN 0.348 nan 8.370 nan 0.000 0.490 151 I N 1.869 122.404 120.570 -0.059 0.000 2.377 151 I HA 0.311 4.436 4.170 -0.074 0.000 0.293 151 I C 0.431 176.537 176.117 -0.018 0.000 0.987 151 I CA -1.125 60.155 61.300 -0.032 0.000 1.185 151 I CB 1.303 39.298 38.000 -0.009 0.000 1.341 151 I HN -0.252 nan 8.210 nan 0.000 0.455 152 V N 2.492 122.410 119.914 0.007 0.000 2.914 152 V HA 0.718 4.794 4.120 -0.074 0.000 0.314 152 V C -0.138 176.001 176.094 0.075 0.000 1.084 152 V CA -0.714 61.609 62.300 0.038 0.000 0.963 152 V CB 1.847 33.703 31.823 0.055 0.000 1.025 152 V HN 0.752 nan 8.190 nan 0.000 0.432 153 S N 1.676 117.422 115.700 0.076 0.000 2.541 153 S HA 0.549 4.974 4.470 -0.074 0.000 0.283 153 S C 0.765 175.409 174.600 0.074 0.000 1.196 153 S CA -0.761 57.497 58.200 0.096 0.000 1.062 153 S CB 1.038 64.309 63.200 0.118 0.000 1.009 153 S HN 0.778 nan 8.310 nan 0.000 0.502 154 L N 3.734 124.973 121.223 0.027 0.000 2.362 154 L HA -0.021 4.275 4.340 -0.074 0.000 0.219 154 L C 1.609 178.325 176.870 -0.256 0.000 1.134 154 L CA 0.825 55.591 54.840 -0.123 0.000 0.807 154 L CB -0.394 41.526 42.059 -0.230 0.000 0.927 154 L HN 0.765 nan 8.230 nan 0.000 0.447 155 H N -1.486 117.607 119.070 0.038 0.000 2.592 155 H HA 0.124 4.635 4.556 -0.074 0.000 0.265 155 H C 1.247 176.589 175.328 0.022 0.000 0.955 155 H CA 0.106 56.170 56.048 0.027 0.000 1.175 155 H CB 0.289 30.065 29.762 0.023 0.000 1.433 155 H HN 0.290 nan 8.280 nan 0.000 0.537 156 N N 1.436 120.201 118.700 0.109 0.000 2.573 156 N HA -0.075 4.621 4.740 -0.074 0.000 0.187 156 N C -0.160 175.375 175.510 0.042 0.000 1.107 156 N CA 0.395 53.488 53.050 0.071 0.000 0.918 156 N CB 0.009 38.529 38.487 0.054 0.000 0.966 156 N HN 0.329 nan 8.380 nan 0.000 0.448 157 N N 1.121 119.838 118.700 0.028 0.000 2.501 157 N HA 0.110 4.805 4.740 -0.074 0.000 0.245 157 N C -0.428 175.088 175.510 0.010 0.000 0.974 157 N CA -0.171 52.880 53.050 0.002 0.000 0.941 157 N CB 1.443 39.911 38.487 -0.031 0.000 1.122 157 N HN 0.002 nan 8.380 nan 0.000 0.507 158 D N -0.017 120.393 120.400 0.017 0.000 2.339 158 D HA -0.000 4.595 4.640 -0.074 0.000 0.217 158 D C 0.334 176.649 176.300 0.025 0.000 1.050 158 D CA 0.611 54.625 54.000 0.023 0.000 0.856 158 D CB 0.485 41.298 40.800 0.021 0.000 0.922 158 D HN 0.531 nan 8.370 nan 0.000 0.518 159 S N -1.377 114.338 115.700 0.026 0.000 2.588 159 S HA 0.379 4.805 4.470 -0.074 0.000 0.269 159 S C -2.620 171.995 174.600 0.025 0.000 1.157 159 S CA -1.078 57.147 58.200 0.042 0.000 0.824 159 S CB 2.470 65.713 63.200 0.070 0.000 1.126 159 S HN -0.369 nan 8.310 nan 0.000 0.464 160 P HA -0.072 nan 4.420 nan 0.000 0.216 160 P C 1.205 178.499 177.300 -0.010 0.000 1.150 160 P CA 0.988 64.089 63.100 0.001 0.000 0.837 160 P CB -0.222 31.506 31.700 0.048 0.000 0.786 161 Y N 0.829 121.103 120.300 -0.042 0.000 2.081 161 Y HA -0.278 4.228 4.550 -0.074 0.000 0.280 161 Y C 2.305 178.134 175.900 -0.119 0.000 1.163 161 Y CA 2.200 60.268 58.100 -0.053 0.000 1.135 161 Y CB -0.937 37.494 38.460 -0.048 0.000 0.970 161 Y HN -0.121 nan 8.280 nan 0.000 0.498 162 S N 0.461 116.180 115.700 0.033 0.000 2.368 162 S HA -0.239 4.187 4.470 -0.074 0.000 0.225 162 S C 1.986 176.426 174.600 -0.266 0.000 1.030 162 S CA 1.770 59.917 58.200 -0.088 0.000 0.999 162 S CB -0.400 62.804 63.200 0.006 0.000 0.844 162 S HN 0.512 nan 8.310 nan 0.000 0.459 163 M N 1.057 120.447 119.600 -0.349 0.000 2.086 163 M HA -0.088 4.348 4.480 -0.074 0.000 0.261 163 M C 2.414 178.055 176.300 -1.099 0.000 1.067 163 M CA 1.177 56.030 55.300 -0.745 0.000 1.116 163 M CB -0.684 31.471 32.600 -0.743 0.000 1.348 163 M HN 0.189 nan 8.290 nan 0.000 0.407 164 S N 0.360 115.647 115.700 -0.689 0.000 2.374 164 S HA -0.127 4.298 4.470 -0.074 0.000 0.227 164 S C 1.886 176.322 174.600 -0.274 0.000 1.037 164 S CA 1.152 59.100 58.200 -0.419 0.000 1.024 164 S CB -0.221 62.847 63.200 -0.220 0.000 0.861 164 S HN 0.301 nan 8.310 nan 0.000 0.456 165 K N 0.956 121.142 120.400 -0.356 0.000 2.057 165 K HA 0.044 4.319 4.320 -0.074 0.000 0.207 165 K C 1.969 178.566 176.600 -0.005 0.000 1.049 165 K CA 0.857 57.023 56.287 -0.202 0.000 0.931 165 K CB -0.793 31.476 32.500 -0.386 0.000 0.714 165 K HN 0.326 nan 8.250 nan 0.000 0.440 166 I N 0.660 121.182 120.570 -0.080 0.000 2.439 166 I HA -0.166 3.960 4.170 -0.074 0.000 0.251 166 I C 1.679 177.995 176.117 0.331 0.000 1.139 166 I CA 0.836 62.192 61.300 0.093 0.000 1.438 166 I CB -0.232 37.823 38.000 0.092 0.000 1.085 166 I HN -0.093 nan 8.210 nan 0.000 0.427 167 F N 0.861 120.829 119.950 0.029 0.000 2.126 167 F HA -0.073 4.409 4.527 -0.075 0.000 0.299 167 F C 2.636 178.233 175.800 -0.337 0.000 1.096 167 F CA 1.008 58.899 58.000 -0.182 0.000 1.255 167 F CB -2.005 36.788 39.000 -0.344 0.000 0.997 167 F HN 0.168 nan 8.300 nan 0.000 0.479 168 G N -0.418 108.383 108.800 0.002 0.000 2.432 168 G HA2 -0.215 3.701 3.960 -0.074 0.000 0.219 168 G HA3 -0.215 3.701 3.960 -0.074 0.000 0.219 168 G C 1.620 176.393 174.900 -0.211 0.000 1.135 168 G CA 0.631 45.584 45.100 -0.246 0.000 0.767 168 G HN 0.368 nan 8.290 nan 0.000 0.550 169 E N -0.236 120.022 120.200 0.097 0.000 2.106 169 E HA -0.062 4.243 4.350 -0.074 0.000 0.192 169 E C 2.154 178.806 176.600 0.087 0.000 0.984 169 E CA 0.468 56.939 56.400 0.119 0.000 0.806 169 E CB -0.220 29.528 29.700 0.080 0.000 0.750 169 E HN 0.500 nan 8.360 nan 0.000 0.458 170 F N 0.206 120.165 119.950 0.014 0.000 2.095 170 F HA -0.247 4.235 4.527 -0.075 0.000 0.298 170 F C 2.185 178.090 175.800 0.174 0.000 1.104 170 F CA 1.297 59.309 58.000 0.019 0.000 1.232 170 F CB -0.422 38.498 39.000 -0.133 0.000 0.987 170 F HN 0.061 nan 8.300 nan 0.000 0.475 171 Y N -0.379 120.144 120.300 0.371 0.000 2.200 171 Y HA -0.182 4.324 4.550 -0.072 0.000 0.290 171 Y C 2.691 178.939 175.900 0.580 0.000 1.137 171 Y CA 0.919 59.293 58.100 0.457 0.000 1.163 171 Y CB -1.465 37.159 38.460 0.273 0.000 0.988 171 Y HN -0.064 nan 8.280 nan 0.000 0.518 172 S N -0.382 115.661 115.700 0.572 0.000 2.359 172 S HA -0.166 4.260 4.470 -0.074 0.000 0.224 172 S C 2.330 177.100 174.600 0.282 0.000 1.035 172 S CA 1.482 59.920 58.200 0.398 0.000 1.018 172 S CB -0.722 62.632 63.200 0.257 0.000 0.876 172 S HN 0.224 nan 8.310 nan 0.000 0.448 173 V N 0.616 120.681 119.914 0.251 0.000 2.295 173 V HA -0.189 3.886 4.120 -0.074 0.000 0.246 173 V C 1.955 178.189 176.094 0.233 0.000 1.049 173 V CA 1.973 64.391 62.300 0.196 0.000 1.024 173 V CB -0.788 31.100 31.823 0.109 0.000 0.648 173 V HN 0.563 nan 8.190 nan 0.000 0.447 174 Y N 0.022 120.443 120.300 0.201 0.000 2.097 174 Y HA -0.308 4.197 4.550 -0.075 0.000 0.282 174 Y C 2.392 178.308 175.900 0.027 0.000 1.152 174 Y CA 1.841 60.004 58.100 0.105 0.000 1.136 174 Y CB -0.595 37.940 38.460 0.124 0.000 0.975 174 Y HN 0.287 nan 8.280 nan 0.000 0.498 175 Y N -0.612 119.721 120.300 0.056 0.000 2.274 175 Y HA -0.262 4.243 4.550 -0.074 0.000 0.290 175 Y C 2.957 178.774 175.900 -0.138 0.000 1.145 175 Y CA 1.965 60.025 58.100 -0.067 0.000 1.203 175 Y CB -0.713 37.746 38.460 -0.001 0.000 0.984 175 Y HN 0.381 nan 8.280 nan 0.000 0.533 176 H N 0.078 119.130 119.070 -0.030 0.000 2.299 176 H HA -0.179 4.332 4.556 -0.075 0.000 0.302 176 H C 2.495 177.740 175.328 -0.139 0.000 1.078 176 H CA 2.055 58.061 56.048 -0.071 0.000 1.323 176 H CB 0.066 29.806 29.762 -0.038 0.000 1.381 176 H HN 0.205 nan 8.280 nan 0.000 0.498 177 K N 0.354 120.556 120.400 -0.329 0.000 2.057 177 K HA -0.154 4.122 4.320 -0.074 0.000 0.207 177 K C 2.229 178.545 176.600 -0.472 0.000 1.049 177 K CA 1.930 57.991 56.287 -0.376 0.000 0.931 177 K CB -0.321 32.063 32.500 -0.193 0.000 0.714 177 K HN 0.471 nan 8.250 nan 0.000 0.440 178 Q N -1.110 118.288 119.800 -0.671 0.000 2.204 178 Q HA 0.068 4.364 4.340 -0.074 0.000 0.198 178 Q C 1.396 176.916 176.000 -0.800 0.000 0.946 178 Q CA 1.656 56.956 55.803 -0.838 0.000 0.859 178 Q CB 0.210 28.133 28.738 -1.359 0.000 0.946 178 Q HN 0.739 nan 8.270 nan 0.000 0.474 179 H N -1.080 117.769 119.070 -0.369 0.000 3.233 179 H HA 0.239 4.752 4.556 -0.073 0.000 0.263 179 H C -0.202 175.025 175.328 -0.169 0.000 1.168 179 H CA 0.434 56.346 56.048 -0.226 0.000 1.159 179 H CB 0.977 30.639 29.762 -0.167 0.000 1.593 179 H HN 0.163 nan 8.280 nan 0.000 0.580 180 Q N -0.066 119.641 119.800 -0.154 0.000 2.481 180 Q HA -0.190 4.106 4.340 -0.074 0.000 0.258 180 Q C -0.105 175.893 176.000 -0.004 0.000 0.961 180 Q CA 0.199 55.922 55.803 -0.133 0.000 1.121 180 Q CB -2.155 26.524 28.738 -0.098 0.000 1.503 180 Q HN 0.269 nan 8.270 nan 0.000 0.544 181 L N 2.306 123.540 121.223 0.018 0.000 2.477 181 L HA 0.213 4.508 4.340 -0.074 0.000 0.272 181 L C -1.742 175.157 176.870 0.048 0.000 1.157 181 L CA -1.124 53.710 54.840 -0.010 0.000 0.889 181 L CB 0.537 42.536 42.059 -0.101 0.000 1.158 181 L HN -0.042 nan 8.230 nan 0.000 0.473 182 P HA 0.092 nan 4.420 nan 0.000 0.225 182 P C -0.664 176.622 177.300 -0.023 0.000 1.813 182 P CA -0.417 62.710 63.100 0.044 0.000 1.013 182 P CB -0.650 31.059 31.700 0.016 0.000 1.961 183 T N -1.198 113.329 114.554 -0.045 0.000 2.897 183 T HA 0.425 4.730 4.350 -0.074 0.000 0.294 183 T C 0.074 174.768 174.700 -0.010 0.000 1.004 183 T CA -0.533 61.536 62.100 -0.052 0.000 1.106 183 T CB 1.069 69.900 68.868 -0.062 0.000 0.949 183 T HN -0.021 nan 8.240 nan 0.000 0.520 184 V N 3.431 123.384 119.914 0.065 0.000 2.577 184 V HA 0.480 4.555 4.120 -0.074 0.000 0.303 184 V C 0.014 176.223 176.094 0.191 0.000 1.042 184 V CA -1.091 61.283 62.300 0.124 0.000 0.872 184 V CB 1.842 33.754 31.823 0.148 0.000 0.998 184 V HN 0.882 nan 8.190 nan 0.000 0.423 185 R N 2.937 123.553 120.500 0.192 0.000 2.265 185 R HA 0.766 5.062 4.340 -0.074 0.000 0.319 185 R C -0.225 176.177 176.300 0.170 0.000 1.006 185 R CA -0.266 55.964 56.100 0.216 0.000 0.880 185 R CB 1.651 32.069 30.300 0.197 0.000 1.077 185 R HN 0.819 nan 8.270 nan 0.000 0.454 186 A N 4.189 127.085 122.820 0.126 0.000 2.267 186 A HA 0.412 4.687 4.320 -0.074 0.000 0.315 186 A C -0.343 177.286 177.584 0.075 0.000 1.297 186 A CA -0.795 51.342 52.037 0.167 0.000 0.865 186 A CB 0.598 19.730 19.000 0.220 0.000 1.165 186 A HN 0.699 nan 8.150 nan 0.000 0.513 187 R N 1.593 122.141 120.500 0.080 0.000 2.265 187 R HA 0.663 4.958 4.340 -0.074 0.000 0.319 187 R C -1.002 175.362 176.300 0.107 0.000 1.006 187 R CA -0.055 56.016 56.100 -0.048 0.000 0.880 187 R CB 0.941 31.230 30.300 -0.019 0.000 1.077 187 R HN 0.754 nan 8.270 nan 0.000 0.454 188 F N -0.924 119.004 119.950 -0.037 0.000 2.745 188 F HA 0.502 4.984 4.527 -0.075 0.000 0.316 188 F C -1.260 174.534 175.800 -0.010 0.000 1.155 188 F CA -1.207 56.784 58.000 -0.015 0.000 0.937 188 F CB 1.427 40.412 39.000 -0.025 0.000 1.361 188 F HN 0.442 nan 8.300 nan 0.000 0.472 189 Q N -0.263 119.690 119.800 0.255 0.000 2.575 189 Q HA 0.384 4.679 4.340 -0.074 0.000 0.290 189 Q C -1.300 174.803 176.000 0.173 0.000 0.963 189 Q CA -1.187 54.698 55.803 0.137 0.000 0.783 189 Q CB 1.697 30.450 28.738 0.026 0.000 1.467 189 Q HN 0.776 nan 8.270 nan 0.000 0.402 190 N N -0.698 118.084 118.700 0.137 0.000 2.740 190 N HA -0.129 4.567 4.740 -0.074 0.000 0.248 190 N C -0.675 175.070 175.510 0.393 0.000 1.062 190 N CA 0.955 54.106 53.050 0.169 0.000 0.704 190 N CB -1.472 36.917 38.487 -0.162 0.000 0.968 190 N HN 0.483 nan 8.380 nan 0.000 0.547 191 V N 1.005 121.146 119.914 0.379 0.000 2.715 191 V HA 0.334 4.410 4.120 -0.074 0.000 0.299 191 V C 0.413 176.838 176.094 0.552 0.000 1.054 191 V CA 0.095 62.612 62.300 0.361 0.000 1.077 191 V CB 0.310 32.242 31.823 0.181 0.000 0.972 191 V HN 0.345 nan 8.190 nan 0.000 0.484 192 Y N 1.350 121.875 120.300 0.376 0.000 2.625 192 Y HA 0.974 5.480 4.550 -0.073 0.000 0.338 192 Y C -0.083 176.007 175.900 0.317 0.000 1.123 192 Y CA -0.503 57.792 58.100 0.325 0.000 1.046 192 Y CB 1.777 40.353 38.460 0.193 0.000 1.299 192 Y HN 1.087 nan 8.280 nan 0.000 0.464 193 G N 0.351 109.235 108.800 0.139 0.000 2.362 193 G HA2 0.321 4.237 3.960 -0.074 0.000 0.288 193 G HA3 0.321 4.237 3.960 -0.074 0.000 0.288 193 G C -3.506 171.293 174.900 -0.168 0.000 1.305 193 G CA -1.188 43.897 45.100 -0.025 0.000 0.910 193 G HN 0.540 nan 8.290 nan 0.000 0.518 194 P HA 0.374 nan 4.420 nan 0.000 0.266 194 P C 1.066 177.702 177.300 -1.106 0.000 1.195 194 P CA 2.169 64.630 63.100 -1.064 0.000 0.768 194 P CB 0.884 32.124 31.700 -0.766 0.000 0.838 195 G N 1.265 108.935 108.800 -1.883 0.000 2.213 195 G HA2 -0.247 3.668 3.960 -0.074 0.000 0.236 195 G HA3 -0.247 3.668 3.960 -0.074 0.000 0.236 195 G C 0.162 174.860 174.900 -0.336 0.000 0.991 195 G CA -0.127 44.552 45.100 -0.701 0.000 0.629 195 G HN 0.630 nan 8.290 nan 0.000 0.517 196 E N 0.906 120.696 120.200 -0.683 0.000 2.052 196 E HA 0.514 4.820 4.350 -0.074 0.000 0.283 196 E C 0.107 176.591 176.600 -0.193 0.000 1.071 196 E CA -0.599 55.372 56.400 -0.715 0.000 0.851 196 E CB 0.053 28.870 29.700 -1.472 0.000 1.066 196 E HN 0.388 nan 8.360 nan 0.000 0.396 197 I N 6.301 126.838 120.570 -0.055 0.000 2.312 197 I HA 0.159 4.284 4.170 -0.074 0.000 0.290 197 I C 0.176 176.244 176.117 -0.082 0.000 1.008 197 I CA -0.742 60.596 61.300 0.063 0.000 1.226 197 I CB 0.951 39.013 38.000 0.103 0.000 1.371 197 I HN 0.445 nan 8.210 nan 0.000 0.468 198 L N 6.427 127.584 121.223 -0.111 0.000 2.559 198 L HA 0.052 4.347 4.340 -0.074 0.000 0.282 198 L C 1.477 178.208 176.870 -0.231 0.000 1.232 198 L CA 0.715 55.413 54.840 -0.237 0.000 0.885 198 L CB -0.122 41.715 42.059 -0.370 0.000 1.131 198 L HN 1.029 nan 8.230 nan 0.000 0.498 199 G N 1.942 110.595 108.800 -0.245 0.000 2.179 199 G HA2 -0.280 3.636 3.960 -0.074 0.000 0.260 199 G HA3 -0.280 3.636 3.960 -0.074 0.000 0.260 199 G C 0.494 175.424 174.900 0.050 0.000 0.977 199 G CA 0.028 45.081 45.100 -0.078 0.000 0.641 199 G HN 1.054 nan 8.290 nan 0.000 0.533 200 A N 0.108 122.892 122.820 -0.061 0.000 2.565 200 A HA 0.649 4.925 4.320 -0.074 0.000 0.237 200 A C 1.879 179.467 177.584 0.007 0.000 1.053 200 A CA 2.117 54.139 52.037 -0.026 0.000 0.755 200 A CB -0.122 18.836 19.000 -0.071 0.000 0.980 200 A HN 2.601 nan 8.150 nan 0.000 0.506 201 G N 2.330 111.166 108.800 0.061 0.000 2.568 201 G HA2 -0.156 3.760 3.960 -0.074 0.000 0.222 201 G HA3 -0.156 3.760 3.960 -0.074 0.000 0.222 201 G C -0.078 174.926 174.900 0.174 0.000 1.321 201 G CA 0.039 45.187 45.100 0.080 0.000 0.893 201 G HN 1.053 nan 8.290 nan 0.000 0.569 202 R N -0.840 119.754 120.500 0.156 0.000 2.543 202 R HA 0.348 4.644 4.340 -0.074 0.000 0.268 202 R C 0.436 176.898 176.300 0.270 0.000 1.067 202 R CA -0.413 55.833 56.100 0.243 0.000 1.142 202 R CB 0.855 31.265 30.300 0.183 0.000 1.110 202 R HN 0.625 nan 8.270 nan 0.000 0.549 203 W N 2.699 124.092 121.300 0.154 0.000 2.381 203 W HA 0.015 4.631 4.660 -0.074 0.000 0.321 203 W C -0.406 176.097 176.519 -0.027 0.000 1.407 203 W CA 0.130 57.469 57.345 -0.010 0.000 1.274 203 W CB 0.490 30.003 29.460 0.087 0.000 1.310 203 W HN 0.557 nan 8.180 nan 0.000 0.551 204 R N 3.768 123.855 120.500 -0.688 0.000 2.586 204 R HA 0.210 4.505 4.340 -0.074 0.000 0.336 204 R C 1.174 177.020 176.300 -0.757 0.000 1.060 204 R CA 0.467 56.261 56.100 -0.510 0.000 1.079 204 R CB 0.394 30.411 30.300 -0.472 0.000 1.317 204 R HN 0.853 nan 8.270 nan 0.000 0.568 205 G N 0.705 108.609 108.800 -1.493 0.000 2.278 205 G HA2 -0.284 3.632 3.960 -0.074 0.000 0.210 205 G HA3 -0.284 3.632 3.960 -0.074 0.000 0.210 205 G C 0.314 174.577 174.900 -1.061 0.000 1.000 205 G CA 0.135 44.543 45.100 -1.154 0.000 0.635 205 G HN 0.428 nan 8.290 nan 0.000 0.495 206 T N -2.667 111.078 114.554 -1.348 0.000 2.883 206 T HA 0.708 5.014 4.350 -0.074 0.000 0.296 206 T C -2.271 171.806 174.700 -1.039 0.000 1.117 206 T CA -0.765 60.698 62.100 -1.062 0.000 1.006 206 T CB 2.703 71.186 68.868 -0.642 0.000 1.191 206 T HN -0.126 nan 8.240 nan 0.000 0.508 207 P HA 0.068 nan 4.420 nan 0.000 0.223 207 P C 1.451 178.652 177.300 -0.164 0.000 1.144 207 P CA 1.090 64.082 63.100 -0.179 0.000 0.783 207 P CB -0.231 31.462 31.700 -0.010 0.000 0.771 208 A N -1.069 121.598 122.820 -0.255 0.000 2.125 208 A HA -0.170 4.106 4.320 -0.074 0.000 0.219 208 A C 2.112 179.530 177.584 -0.276 0.000 1.156 208 A CA 1.863 53.793 52.037 -0.178 0.000 0.671 208 A CB -1.717 17.177 19.000 -0.177 0.000 0.794 208 A HN 0.145 nan 8.150 nan 0.000 0.459 209 T N -0.548 113.714 114.554 -0.487 0.000 2.720 209 T HA -0.125 4.180 4.350 -0.074 0.000 0.268 209 T C 1.850 176.278 174.700 -0.452 0.000 1.037 209 T CA 1.762 63.541 62.100 -0.536 0.000 1.144 209 T CB -0.270 68.114 68.868 -0.807 0.000 0.864 209 T HN 0.231 nan 8.240 nan 0.000 0.444 210 V N -0.779 118.869 119.914 -0.444 0.000 2.283 210 V HA -0.005 4.071 4.120 -0.074 0.000 0.239 210 V C 0.786 176.516 176.094 -0.606 0.000 1.035 210 V CA 0.783 62.723 62.300 -0.600 0.000 1.018 210 V CB -0.449 30.882 31.823 -0.821 0.000 0.658 210 V HN 0.567 nan 8.190 nan 0.000 0.459 211 W N 1.112 122.341 121.300 -0.118 0.000 1.738 211 W HA 0.415 5.031 4.660 -0.074 0.000 0.399 211 W C 1.558 178.017 176.519 -0.100 0.000 0.744 211 W CA -0.616 56.674 57.345 -0.092 0.000 1.695 211 W CB -0.285 29.140 29.460 -0.059 0.000 1.820 211 W HN 0.045 nan 8.180 nan 0.000 0.262 212 R N 1.129 121.645 120.500 0.027 0.000 2.081 212 R HA -0.068 4.227 4.340 -0.074 0.000 0.235 212 R C 0.494 176.835 176.300 0.069 0.000 1.131 212 R CA 0.990 57.103 56.100 0.021 0.000 0.960 212 R CB -0.066 30.182 30.300 -0.087 0.000 0.856 212 R HN 0.287 nan 8.270 nan 0.000 0.436 213 N N -2.070 116.661 118.700 0.052 0.000 2.823 213 N HA -0.002 4.694 4.740 -0.074 0.000 0.251 213 N C 0.026 175.523 175.510 -0.021 0.000 1.392 213 N CA -0.291 52.776 53.050 0.029 0.000 0.864 213 N CB 2.017 40.538 38.487 0.058 0.000 1.481 213 N HN -0.191 nan 8.380 nan 0.000 0.508 214 V N 1.408 121.264 119.914 -0.097 0.000 2.343 214 V HA -0.213 3.862 4.120 -0.074 0.000 0.247 214 V C 1.777 177.621 176.094 -0.415 0.000 1.051 214 V CA 2.538 64.619 62.300 -0.365 0.000 1.036 214 V CB -0.376 31.185 31.823 -0.437 0.000 0.654 214 V HN 0.822 nan 8.190 nan 0.000 0.451 215 T N 1.680 116.120 114.554 -0.190 0.000 2.701 215 T HA -0.053 4.253 4.350 -0.074 0.000 0.263 215 T C -0.146 174.569 174.700 0.025 0.000 1.040 215 T CA 1.869 63.886 62.100 -0.139 0.000 1.147 215 T CB -1.398 67.379 68.868 -0.152 0.000 0.865 215 T HN 0.589 nan 8.240 nan 0.000 0.426 216 P HA -0.021 nan 4.420 nan 0.000 0.221 216 P C 1.355 178.799 177.300 0.240 0.000 1.150 216 P CA 1.144 64.325 63.100 0.134 0.000 0.800 216 P CB -0.301 31.431 31.700 0.052 0.000 0.787 217 T N -0.241 114.449 114.554 0.226 0.000 2.708 217 T HA -0.093 4.212 4.350 -0.074 0.000 0.266 217 T C 1.517 176.487 174.700 0.450 0.000 1.037 217 T CA 1.162 63.501 62.100 0.399 0.000 1.146 217 T CB -0.674 68.352 68.868 0.264 0.000 0.865 217 T HN -0.075 nan 8.240 nan 0.000 0.435 218 F N 1.074 121.094 119.950 0.116 0.000 2.146 218 F HA 0.120 4.603 4.527 -0.074 0.000 0.298 218 F C 2.218 178.063 175.800 0.074 0.000 1.096 218 F CA -0.246 57.788 58.000 0.057 0.000 1.275 218 F CB -1.165 37.834 39.000 -0.003 0.000 1.008 218 F HN 0.161 nan 8.300 nan 0.000 0.480 219 I N -1.239 119.512 120.570 0.302 0.000 2.127 219 I HA -0.384 3.741 4.170 -0.074 0.000 0.241 219 I C 2.465 178.701 176.117 0.198 0.000 1.075 219 I CA 1.669 63.093 61.300 0.207 0.000 1.334 219 I CB -0.729 37.391 38.000 0.201 0.000 1.040 219 I HN 0.063 nan 8.210 nan 0.000 0.405 220 Y N 2.048 122.452 120.300 0.173 0.000 2.097 220 Y HA -0.305 4.200 4.550 -0.074 0.000 0.282 220 Y C 2.531 178.520 175.900 0.148 0.000 1.152 220 Y CA 1.759 59.958 58.100 0.163 0.000 1.136 220 Y CB -0.256 38.345 38.460 0.235 0.000 0.975 220 Y HN -0.030 nan 8.280 nan 0.000 0.498 221 K N -0.106 120.414 120.400 0.199 0.000 2.032 221 K HA -0.192 4.083 4.320 -0.074 0.000 0.209 221 K C 2.353 178.906 176.600 -0.078 0.000 1.048 221 K CA 1.290 57.599 56.287 0.037 0.000 0.927 221 K CB -0.477 32.082 32.500 0.099 0.000 0.712 221 K HN 0.436 nan 8.250 nan 0.000 0.441 222 A N 1.395 124.191 122.820 -0.040 0.000 1.933 222 A HA -0.121 4.155 4.320 -0.074 0.000 0.218 222 A C 2.100 179.632 177.584 -0.087 0.000 1.175 222 A CA 1.190 53.186 52.037 -0.068 0.000 0.628 222 A CB -0.600 18.373 19.000 -0.045 0.000 0.814 222 A HN 0.172 nan 8.150 nan 0.000 0.444 223 L N -0.749 120.413 121.223 -0.103 0.000 2.191 223 L HA -0.134 4.161 4.340 -0.074 0.000 0.212 223 L C 1.775 178.541 176.870 -0.174 0.000 1.103 223 L CA 1.002 55.767 54.840 -0.124 0.000 0.769 223 L CB -0.260 41.728 42.059 -0.118 0.000 0.908 223 L HN 0.225 nan 8.230 nan 0.000 0.438 224 K N 0.154 120.402 120.400 -0.253 0.000 2.444 224 K HA 0.152 4.428 4.320 -0.074 0.000 0.193 224 K C 1.208 177.732 176.600 -0.125 0.000 1.024 224 K CA 0.756 56.910 56.287 -0.222 0.000 1.077 224 K CB 0.089 32.395 32.500 -0.323 0.000 0.833 224 K HN 0.318 nan 8.250 nan 0.000 0.517 225 G N 2.038 110.774 108.800 -0.107 0.000 2.198 225 G HA2 -0.296 3.620 3.960 -0.074 0.000 0.260 225 G HA3 -0.296 3.620 3.960 -0.074 0.000 0.260 225 G C 0.015 174.872 174.900 -0.071 0.000 1.025 225 G CA 0.338 45.392 45.100 -0.078 0.000 0.769 225 G HN 0.251 nan 8.290 nan 0.000 0.507 226 M N 1.213 120.766 119.600 -0.078 0.000 2.318 226 M HA 0.390 4.825 4.480 -0.074 0.000 0.347 226 M C -1.915 174.334 176.300 -0.086 0.000 1.175 226 M CA -2.131 53.130 55.300 -0.065 0.000 1.075 226 M CB 1.370 33.943 32.600 -0.045 0.000 1.614 226 M HN -0.069 nan 8.290 nan 0.000 0.456 227 P HA 0.088 nan 4.420 nan 0.000 0.268 227 P C -1.079 176.130 177.300 -0.153 0.000 1.204 227 P CA 0.135 63.168 63.100 -0.112 0.000 0.768 227 P CB 0.258 31.907 31.700 -0.085 0.000 0.842 228 L N 5.800 126.877 121.223 -0.244 0.000 2.361 228 L HA 0.197 4.493 4.340 -0.074 0.000 0.278 228 L C -1.516 175.178 176.870 -0.293 0.000 1.113 228 L CA -1.765 52.828 54.840 -0.413 0.000 0.849 228 L CB 0.174 41.732 42.059 -0.835 0.000 1.155 228 L HN 0.202 nan 8.230 nan 0.000 0.452 229 P HA 0.109 nan 4.420 nan 0.000 0.268 229 P C -0.665 176.679 177.300 0.073 0.000 1.541 229 P CA -0.405 62.678 63.100 -0.028 0.000 1.093 229 P CB 0.731 32.421 31.700 -0.017 0.000 1.551 230 L N 3.339 124.570 121.223 0.013 0.000 2.265 230 L HA 0.284 4.580 4.340 -0.074 0.000 0.288 230 L C 0.261 177.178 176.870 0.078 0.000 1.058 230 L CA -0.156 54.738 54.840 0.089 0.000 0.809 230 L CB 0.607 42.667 42.059 0.001 0.000 1.179 230 L HN 0.216 nan 8.230 nan 0.000 0.429 231 E N 4.211 124.475 120.200 0.107 0.000 2.197 231 E HA 0.281 4.586 4.350 -0.074 0.000 0.281 231 E C -0.052 176.583 176.600 0.059 0.000 0.995 231 E CA -0.279 56.162 56.400 0.067 0.000 0.808 231 E CB 0.498 30.234 29.700 0.061 0.000 1.093 231 E HN 0.687 nan 8.360 nan 0.000 0.394 232 N N 2.042 120.769 118.700 0.045 0.000 2.725 232 N HA -0.258 4.437 4.740 -0.074 0.000 0.249 232 N C 0.642 176.176 175.510 0.040 0.000 1.103 232 N CA 0.318 53.395 53.050 0.044 0.000 0.707 232 N CB -0.892 37.624 38.487 0.048 0.000 1.043 232 N HN 0.921 nan 8.380 nan 0.000 0.553 233 G N -1.443 107.378 108.800 0.035 0.000 2.184 233 G HA2 -0.122 3.793 3.960 -0.074 0.000 0.264 233 G HA3 -0.122 3.793 3.960 -0.074 0.000 0.264 233 G C 0.968 175.886 174.900 0.031 0.000 0.975 233 G CA 0.797 45.912 45.100 0.025 0.000 0.642 233 G HN 1.632 nan 8.290 nan 0.000 0.536 234 G N -1.636 107.195 108.800 0.051 0.000 2.198 234 G HA2 -0.049 3.867 3.960 -0.074 0.000 0.260 234 G HA3 -0.049 3.867 3.960 -0.074 0.000 0.260 234 G C 1.614 176.544 174.900 0.051 0.000 1.025 234 G CA 1.789 46.933 45.100 0.073 0.000 0.769 234 G HN 2.201 nan 8.290 nan 0.000 0.507 235 V N -2.971 116.959 119.914 0.027 0.000 2.809 235 V HA 0.518 4.594 4.120 -0.074 0.000 0.256 235 V C 1.836 177.933 176.094 0.006 0.000 1.080 235 V CA 1.272 63.573 62.300 0.001 0.000 1.102 235 V CB -0.738 31.069 31.823 -0.028 0.000 0.705 235 V HN 1.767 nan 8.190 nan 0.000 0.475 236 A N 1.881 124.715 122.820 0.023 0.000 2.483 236 A HA 0.508 4.784 4.320 -0.074 0.000 0.238 236 A C 0.695 178.292 177.584 0.022 0.000 1.070 236 A CA 0.693 52.740 52.037 0.016 0.000 0.770 236 A CB -0.233 18.779 19.000 0.021 0.000 1.008 236 A HN 0.869 nan 8.150 nan 0.000 0.497 237 T N 0.406 114.958 114.554 -0.004 0.000 2.912 237 T HA 0.842 5.147 4.350 -0.074 0.000 0.288 237 T C -0.435 174.210 174.700 -0.092 0.000 1.030 237 T CA -1.043 61.051 62.100 -0.009 0.000 1.020 237 T CB 1.431 70.295 68.868 -0.006 0.000 1.056 237 T HN 0.630 nan 8.240 nan 0.000 0.480 238 R N 1.509 121.893 120.500 -0.193 0.000 2.725 238 R HA 0.373 4.669 4.340 -0.074 0.000 0.277 238 R C -1.302 174.735 176.300 -0.437 0.000 0.987 238 R CA -0.846 54.974 56.100 -0.466 0.000 0.901 238 R CB 1.607 31.285 30.300 -1.037 0.000 1.207 238 R HN 0.971 nan 8.270 nan 0.000 0.463 239 D N 2.080 122.296 120.400 -0.306 0.000 2.522 239 D HA 0.118 4.713 4.640 -0.074 0.000 0.218 239 D C -0.183 176.066 176.300 -0.086 0.000 1.149 239 D CA -0.236 53.695 54.000 -0.116 0.000 0.981 239 D CB -0.510 40.276 40.800 -0.023 0.000 1.041 239 D HN 0.107 nan 8.370 nan 0.000 0.518 240 F N 1.020 121.047 119.950 0.128 0.000 2.553 240 F HA 0.237 4.720 4.527 -0.075 0.000 0.356 240 F C 0.946 176.933 175.800 0.313 0.000 1.142 240 F CA -0.354 57.784 58.000 0.230 0.000 1.322 240 F CB 0.626 39.713 39.000 0.146 0.000 1.126 240 F HN 0.251 nan 8.300 nan 0.000 0.599 241 I N 2.895 123.809 120.570 0.574 0.000 2.607 241 I HA 0.324 4.450 4.170 -0.074 0.000 0.290 241 I C -1.348 174.876 176.117 0.178 0.000 1.129 241 I CA -0.942 60.568 61.300 0.351 0.000 1.042 241 I CB 1.090 39.205 38.000 0.192 0.000 1.242 241 I HN 0.380 nan 8.210 nan 0.000 0.421 242 F N 6.798 126.658 119.950 -0.150 0.000 2.484 242 F HA 0.162 4.645 4.527 -0.073 0.000 0.360 242 F C 0.891 176.477 175.800 -0.357 0.000 1.101 242 F CA 0.328 58.014 58.000 -0.524 0.000 1.251 242 F CB 1.535 40.354 39.000 -0.302 0.000 1.132 242 F HN 0.359 nan 8.300 nan 0.000 0.570 243 V N 5.674 124.973 119.914 -1.024 0.000 2.392 243 V HA -0.261 3.814 4.120 -0.074 0.000 0.249 243 V C 1.905 177.556 176.094 -0.739 0.000 1.059 243 V CA 2.617 64.405 62.300 -0.854 0.000 1.051 243 V CB -0.419 30.874 31.823 -0.884 0.000 0.658 243 V HN 0.910 nan 8.190 nan 0.000 0.455 244 E N -0.616 119.072 120.200 -0.854 0.000 2.110 244 E HA -0.230 4.075 4.350 -0.074 0.000 0.193 244 E C 1.927 178.434 176.600 -0.155 0.000 0.988 244 E CA 1.486 57.663 56.400 -0.372 0.000 0.804 244 E CB -0.187 29.427 29.700 -0.143 0.000 0.745 244 E HN 0.644 nan 8.360 nan 0.000 0.458 245 D N 0.257 120.633 120.400 -0.039 0.000 2.117 245 D HA -0.117 4.478 4.640 -0.074 0.000 0.197 245 D C 2.083 178.403 176.300 0.033 0.000 0.987 245 D CA 0.703 54.770 54.000 0.111 0.000 0.829 245 D CB -0.158 40.746 40.800 0.174 0.000 0.961 245 D HN 0.017 nan 8.370 nan 0.000 0.460 246 V N 1.608 121.387 119.914 -0.225 0.000 2.287 246 V HA -0.266 3.809 4.120 -0.074 0.000 0.248 246 V C 2.584 178.381 176.094 -0.495 0.000 1.053 246 V CA 1.867 63.880 62.300 -0.478 0.000 1.027 246 V CB -0.847 30.524 31.823 -0.752 0.000 0.646 246 V HN 0.179 nan 8.190 nan 0.000 0.447 247 A N 0.412 122.972 122.820 -0.434 0.000 1.883 247 A HA -0.276 4.000 4.320 -0.074 0.000 0.217 247 A C 2.070 179.457 177.584 -0.328 0.000 1.186 247 A CA 2.252 54.050 52.037 -0.399 0.000 0.624 247 A CB -0.760 18.022 19.000 -0.362 0.000 0.822 247 A HN 0.595 nan 8.150 nan 0.000 0.444 248 N N -0.019 118.552 118.700 -0.215 0.000 2.166 248 N HA -0.112 4.584 4.740 -0.074 0.000 0.186 248 N C 1.800 177.086 175.510 -0.374 0.000 1.019 248 N CA 1.418 54.387 53.050 -0.134 0.000 0.856 248 N CB -0.707 37.845 38.487 0.107 0.000 0.993 248 N HN 0.509 nan 8.380 nan 0.000 0.426 249 G N 1.044 109.378 108.800 -0.776 0.000 2.402 249 G HA2 -0.118 3.797 3.960 -0.074 0.000 0.216 249 G HA3 -0.118 3.797 3.960 -0.074 0.000 0.216 249 G C 1.721 176.230 174.900 -0.652 0.000 1.162 249 G CA 0.183 44.428 45.100 -1.426 0.000 0.777 249 G HN 0.211 nan 8.290 nan 0.000 0.539 250 L N 0.075 121.049 121.223 -0.415 0.000 2.046 250 L HA -0.018 4.278 4.340 -0.074 0.000 0.208 250 L C 2.841 179.729 176.870 0.030 0.000 1.077 250 L CA 0.736 55.497 54.840 -0.133 0.000 0.747 250 L CB -0.326 41.641 42.059 -0.153 0.000 0.896 250 L HN 0.198 nan 8.230 nan 0.000 0.432 251 I N -0.229 120.271 120.570 -0.117 0.000 2.286 251 I HA -0.286 3.839 4.170 -0.074 0.000 0.248 251 I C 2.782 178.840 176.117 -0.098 0.000 1.115 251 I CA 1.142 62.410 61.300 -0.052 0.000 1.392 251 I CB -0.449 37.466 38.000 -0.142 0.000 1.065 251 I HN 0.202 nan 8.210 nan 0.000 0.418 252 A N -0.022 122.687 122.820 -0.185 0.000 1.902 252 A HA -0.232 4.043 4.320 -0.074 0.000 0.217 252 A C 2.466 179.922 177.584 -0.213 0.000 1.181 252 A CA 1.830 53.755 52.037 -0.186 0.000 0.623 252 A CB -1.234 17.627 19.000 -0.231 0.000 0.818 252 A HN 0.539 nan 8.150 nan 0.000 0.443 253 C N -0.994 118.162 119.300 -0.240 0.000 2.413 253 C HA -0.010 4.406 4.460 -0.074 0.000 0.276 253 C C 3.326 178.261 174.990 -0.091 0.000 1.236 253 C CA 0.894 59.788 59.018 -0.207 0.000 1.735 253 C CB -1.424 26.255 27.740 -0.102 0.000 2.031 253 C HN 0.707 nan 8.230 nan 0.000 0.474 254 A N 0.495 123.279 122.820 -0.060 0.000 1.858 254 A HA 0.034 4.309 4.320 -0.074 0.000 0.216 254 A C 2.370 179.937 177.584 -0.028 0.000 1.190 254 A CA 2.321 54.306 52.037 -0.087 0.000 0.617 254 A CB -1.034 17.800 19.000 -0.276 0.000 0.827 254 A HN 0.588 nan 8.150 nan 0.000 0.443 255 A N -1.018 121.733 122.820 -0.115 0.000 1.873 255 A HA -0.089 4.186 4.320 -0.074 0.000 0.215 255 A C 1.569 179.166 177.584 0.022 0.000 1.186 255 A CA 1.822 53.832 52.037 -0.046 0.000 0.616 255 A CB -0.211 18.741 19.000 -0.080 0.000 0.823 255 A HN 0.458 nan 8.150 nan 0.000 0.442 256 D N -1.465 118.916 120.400 -0.033 0.000 2.500 256 D HA 0.172 4.768 4.640 -0.074 0.000 0.217 256 D C 0.790 177.061 176.300 -0.048 0.000 1.159 256 D CA 0.443 54.426 54.000 -0.029 0.000 0.828 256 D CB 0.123 40.897 40.800 -0.043 0.000 1.039 256 D HN 0.339 nan 8.370 nan 0.000 0.512 257 G N 0.906 109.654 108.800 -0.088 0.000 2.398 257 G HA2 0.223 4.138 3.960 -0.074 0.000 0.246 257 G HA3 0.223 4.138 3.960 -0.074 0.000 0.246 257 G C 0.315 175.300 174.900 0.141 0.000 1.289 257 G CA 0.063 45.143 45.100 -0.033 0.000 0.869 257 G HN -0.143 nan 8.290 nan 0.000 0.543 258 T N 4.804 119.517 114.554 0.265 0.000 2.817 258 T HA 0.224 4.529 4.350 -0.074 0.000 0.295 258 T C -2.018 172.695 174.700 0.021 0.000 0.958 258 T CA -0.300 61.874 62.100 0.124 0.000 1.157 258 T CB 0.950 69.879 68.868 0.102 0.000 0.898 258 T HN 0.272 nan 8.240 nan 0.000 0.536 259 P HA 0.181 nan 4.420 nan 0.000 0.264 259 P C 1.091 178.008 177.300 -0.637 0.000 1.183 259 P CA 0.826 63.802 63.100 -0.206 0.000 0.763 259 P CB 0.279 31.954 31.700 -0.042 0.000 0.807 260 G N 1.714 110.041 108.800 -0.789 0.000 2.176 260 G HA2 -0.161 3.754 3.960 -0.074 0.000 0.253 260 G HA3 -0.161 3.754 3.960 -0.074 0.000 0.253 260 G C 0.596 175.337 174.900 -0.264 0.000 0.979 260 G CA -0.121 44.543 45.100 -0.726 0.000 0.641 260 G HN 0.893 nan 8.290 nan 0.000 0.530 261 G N -1.432 107.259 108.800 -0.183 0.000 2.522 261 G HA2 0.723 4.638 3.960 -0.074 0.000 0.304 261 G HA3 0.723 4.638 3.960 -0.074 0.000 0.304 261 G C -0.613 174.198 174.900 -0.148 0.000 1.210 261 G CA 0.090 45.088 45.100 -0.171 0.000 0.960 261 G HN 1.295 nan 8.290 nan 0.000 0.497 262 V N -0.466 119.253 119.914 -0.326 0.000 2.841 262 V HA 0.766 4.841 4.120 -0.074 0.000 0.310 262 V C -1.851 173.936 176.094 -0.512 0.000 1.090 262 V CA -0.918 61.245 62.300 -0.227 0.000 0.930 262 V CB 1.746 33.502 31.823 -0.111 0.000 1.014 262 V HN 0.656 nan 8.190 nan 0.000 0.425 263 Y N 4.017 124.331 120.300 0.024 0.000 2.406 263 Y HA 0.530 5.035 4.550 -0.075 0.000 0.340 263 Y C 0.306 176.237 175.900 0.051 0.000 0.975 263 Y CA -0.991 57.129 58.100 0.035 0.000 1.056 263 Y CB 1.746 40.222 38.460 0.028 0.000 1.210 263 Y HN 0.589 nan 8.280 nan 0.000 0.448 264 N N 3.583 122.396 118.700 0.189 0.000 2.468 264 N HA 0.157 4.852 4.740 -0.074 0.000 0.265 264 N C -0.841 174.800 175.510 0.219 0.000 1.199 264 N CA 0.147 53.299 53.050 0.171 0.000 0.928 264 N CB 0.731 39.294 38.487 0.127 0.000 1.059 264 N HN 0.452 nan 8.380 nan 0.000 0.467 265 I N 2.014 122.716 120.570 0.221 0.000 2.337 265 I HA 0.429 4.554 4.170 -0.074 0.000 0.285 265 I C 0.134 176.393 176.117 0.238 0.000 1.041 265 I CA -0.716 60.709 61.300 0.208 0.000 1.199 265 I CB -0.155 37.862 38.000 0.028 0.000 1.370 265 I HN 0.364 nan 8.210 nan 0.000 0.470 266 A N 4.120 127.093 122.820 0.256 0.000 2.539 266 A HA 0.608 4.884 4.320 -0.074 0.000 0.296 266 A C 0.575 178.250 177.584 0.152 0.000 1.073 266 A CA -0.186 51.960 52.037 0.182 0.000 0.700 266 A CB 1.543 20.627 19.000 0.140 0.000 1.296 266 A HN 0.596 nan 8.150 nan 0.000 0.405 267 S N 0.298 116.074 115.700 0.128 0.000 2.446 267 S HA 0.342 4.767 4.470 -0.074 0.000 0.225 267 S C 1.511 176.151 174.600 0.067 0.000 1.016 267 S CA 1.242 59.502 58.200 0.099 0.000 0.943 267 S CB -0.149 63.135 63.200 0.140 0.000 0.786 267 S HN 2.773 nan 8.310 nan 0.000 0.508 268 G N 1.264 110.104 108.800 0.067 0.000 2.155 268 G HA2 -0.226 3.689 3.960 -0.074 0.000 0.257 268 G HA3 -0.226 3.689 3.960 -0.074 0.000 0.257 268 G C -0.134 174.792 174.900 0.043 0.000 0.983 268 G CA 0.493 45.621 45.100 0.047 0.000 0.676 268 G HN 0.534 nan 8.290 nan 0.000 0.528 269 K N 0.521 120.956 120.400 0.058 0.000 2.426 269 K HA 0.660 4.935 4.320 -0.074 0.000 0.254 269 K C -0.106 176.536 176.600 0.070 0.000 0.936 269 K CA 0.173 56.497 56.287 0.061 0.000 0.801 269 K CB 1.751 34.296 32.500 0.075 0.000 1.139 269 K HN 0.554 nan 8.250 nan 0.000 0.424 270 E N 1.469 121.699 120.200 0.050 0.000 2.216 270 E HA 0.434 4.740 4.350 -0.074 0.000 0.279 270 E C -0.716 175.934 176.600 0.084 0.000 0.997 270 E CA -0.611 55.814 56.400 0.042 0.000 0.817 270 E CB 1.091 30.798 29.700 0.013 0.000 1.096 270 E HN 0.418 nan 8.360 nan 0.000 0.393 271 T N 1.493 116.133 114.554 0.145 0.000 2.824 271 T HA 0.519 4.825 4.350 -0.074 0.000 0.282 271 T C 0.293 175.111 174.700 0.197 0.000 0.993 271 T CA -0.194 62.021 62.100 0.192 0.000 0.967 271 T CB 1.229 70.274 68.868 0.295 0.000 0.960 271 T HN 0.753 nan 8.240 nan 0.000 0.441 272 S N 2.983 118.759 115.700 0.127 0.000 2.593 272 S HA 0.255 4.681 4.470 -0.074 0.000 0.269 272 S C 1.491 176.192 174.600 0.168 0.000 1.334 272 S CA -0.826 57.442 58.200 0.113 0.000 1.015 272 S CB 0.302 63.538 63.200 0.059 0.000 0.912 272 S HN 0.476 nan 8.310 nan 0.000 0.541 273 I N 1.474 122.146 120.570 0.170 0.000 2.394 273 I HA -0.104 4.021 4.170 -0.074 0.000 0.251 273 I C 2.779 179.016 176.117 0.200 0.000 1.136 273 I CA 1.491 62.922 61.300 0.218 0.000 1.425 273 I CB -2.424 35.696 38.000 0.199 0.000 1.079 273 I HN 0.870 nan 8.210 nan 0.000 0.425 274 A N 0.846 123.738 122.820 0.121 0.000 1.908 274 A HA -0.219 4.056 4.320 -0.074 0.000 0.218 274 A C 2.015 179.627 177.584 0.046 0.000 1.181 274 A CA 2.019 54.097 52.037 0.068 0.000 0.627 274 A CB -0.573 18.447 19.000 0.034 0.000 0.818 274 A HN 0.334 nan 8.150 nan 0.000 0.445 275 D N -0.655 119.775 120.400 0.050 0.000 2.149 275 D HA -0.078 4.517 4.640 -0.074 0.000 0.201 275 D C 1.849 178.156 176.300 0.012 0.000 0.972 275 D CA 0.952 54.967 54.000 0.025 0.000 0.835 275 D CB -0.389 40.428 40.800 0.028 0.000 0.966 275 D HN 0.326 nan 8.370 nan 0.000 0.476 276 L N 1.170 122.412 121.223 0.032 0.000 1.990 276 L HA -0.213 4.082 4.340 -0.074 0.000 0.213 276 L C 2.168 179.066 176.870 0.045 0.000 1.072 276 L CA 2.141 56.966 54.840 -0.025 0.000 0.755 276 L CB -0.718 41.300 42.059 -0.067 0.000 0.889 276 L HN -0.002 nan 8.230 nan 0.000 0.432 277 A N -1.849 121.037 122.820 0.110 0.000 1.908 277 A HA -0.227 4.049 4.320 -0.074 0.000 0.218 277 A C 2.275 179.805 177.584 -0.090 0.000 1.181 277 A CA 2.408 54.407 52.037 -0.062 0.000 0.627 277 A CB -1.269 17.589 19.000 -0.236 0.000 0.818 277 A HN 0.544 nan 8.150 nan 0.000 0.445 278 T N -0.000 114.521 114.554 -0.055 0.000 2.708 278 T HA -0.145 4.160 4.350 -0.074 0.000 0.266 278 T C 1.937 176.609 174.700 -0.047 0.000 1.037 278 T CA 1.847 63.915 62.100 -0.054 0.000 1.146 278 T CB -0.207 68.639 68.868 -0.036 0.000 0.865 278 T HN 0.573 nan 8.240 nan 0.000 0.435 279 K N 0.514 120.889 120.400 -0.040 0.000 2.057 279 K HA 0.066 4.341 4.320 -0.074 0.000 0.206 279 K C 2.238 178.814 176.600 -0.039 0.000 1.050 279 K CA 1.056 57.318 56.287 -0.041 0.000 0.935 279 K CB -0.300 32.168 32.500 -0.053 0.000 0.715 279 K HN 0.297 nan 8.250 nan 0.000 0.439 280 I N 1.647 122.195 120.570 -0.036 0.000 2.163 280 I HA -0.318 3.808 4.170 -0.074 0.000 0.243 280 I C 1.851 177.947 176.117 -0.035 0.000 1.085 280 I CA 1.098 62.386 61.300 -0.020 0.000 1.347 280 I CB -0.357 37.655 38.000 0.019 0.000 1.044 280 I HN 0.190 nan 8.210 nan 0.000 0.408 281 N N 0.745 119.408 118.700 -0.062 0.000 2.104 281 N HA -0.196 4.500 4.740 -0.074 0.000 0.190 281 N C 1.749 177.230 175.510 -0.049 0.000 1.024 281 N CA 1.337 54.346 53.050 -0.069 0.000 0.853 281 N CB -0.255 38.176 38.487 -0.092 0.000 1.008 281 N HN 0.420 nan 8.380 nan 0.000 0.424 282 E N 0.199 120.374 120.200 -0.042 0.000 2.051 282 E HA -0.074 4.231 4.350 -0.074 0.000 0.192 282 E C 1.988 178.573 176.600 -0.026 0.000 0.991 282 E CA 0.754 57.134 56.400 -0.033 0.000 0.799 282 E CB -0.082 29.600 29.700 -0.030 0.000 0.748 282 E HN 0.341 nan 8.360 nan 0.000 0.449 283 I N 0.909 121.466 120.570 -0.022 0.000 2.315 283 I HA -0.218 3.908 4.170 -0.074 0.000 0.248 283 I C 2.607 178.717 176.117 -0.011 0.000 1.117 283 I CA 1.477 62.770 61.300 -0.013 0.000 1.404 283 I CB -0.316 37.682 38.000 -0.004 0.000 1.071 283 I HN 0.222 nan 8.210 nan 0.000 0.419 284 T N -2.005 112.540 114.554 -0.016 0.000 3.088 284 T HA 0.159 4.464 4.350 -0.074 0.000 0.259 284 T C 1.595 176.278 174.700 -0.028 0.000 1.122 284 T CA 0.465 62.553 62.100 -0.020 0.000 1.095 284 T CB 0.030 68.884 68.868 -0.024 0.000 0.930 284 T HN 0.514 nan 8.240 nan 0.000 0.508 285 G N 1.934 110.716 108.800 -0.030 0.000 2.198 285 G HA2 -0.286 3.629 3.960 -0.074 0.000 0.260 285 G HA3 -0.286 3.629 3.960 -0.074 0.000 0.260 285 G C -0.079 174.797 174.900 -0.040 0.000 1.025 285 G CA 0.034 45.115 45.100 -0.033 0.000 0.769 285 G HN 0.790 nan 8.290 nan 0.000 0.507 286 N N 0.434 119.104 118.700 -0.049 0.000 2.402 286 N HA 0.428 5.124 4.740 -0.074 0.000 0.259 286 N C 0.820 176.294 175.510 -0.060 0.000 1.167 286 N CA 0.832 53.847 53.050 -0.059 0.000 0.949 286 N CB -0.475 37.968 38.487 -0.074 0.000 1.212 286 N HN 0.651 nan 8.380 nan 0.000 0.493 287 N N 1.979 120.648 118.700 -0.051 0.000 2.802 287 N HA 0.110 4.806 4.740 -0.074 0.000 0.288 287 N C 0.072 175.552 175.510 -0.050 0.000 1.268 287 N CA -0.008 53.014 53.050 -0.047 0.000 1.035 287 N CB -0.428 38.036 38.487 -0.038 0.000 1.353 287 N HN 0.655 nan 8.380 nan 0.000 0.522 288 T N -4.440 110.077 114.554 -0.062 0.000 2.950 288 T HA 0.741 5.047 4.350 -0.074 0.000 0.288 288 T C 0.330 174.988 174.700 -0.070 0.000 1.035 288 T CA 0.027 62.089 62.100 -0.064 0.000 1.028 288 T CB 0.891 69.716 68.868 -0.072 0.000 1.109 288 T HN 0.625 nan 8.240 nan 0.000 0.514 289 E N 0.548 120.710 120.200 -0.064 0.000 2.392 289 E HA 0.595 4.900 4.350 -0.074 0.000 0.259 289 E C -0.567 175.984 176.600 -0.081 0.000 1.108 289 E CA -0.584 55.779 56.400 -0.062 0.000 0.916 289 E CB 0.211 29.883 29.700 -0.048 0.000 0.989 289 E HN 0.724 nan 8.360 nan 0.000 0.432 290 L N 1.756 122.934 121.223 -0.075 0.000 2.439 290 L HA 0.286 4.581 4.340 -0.074 0.000 0.270 290 L C -1.168 175.668 176.870 -0.056 0.000 0.972 290 L CA -0.935 53.853 54.840 -0.086 0.000 0.836 290 L CB 2.407 44.409 42.059 -0.096 0.000 1.255 290 L HN 0.596 nan 8.230 nan 0.000 0.404 291 D N 4.574 124.945 120.400 -0.048 0.000 2.522 291 D HA 0.163 4.758 4.640 -0.074 0.000 0.218 291 D C 0.090 176.380 176.300 -0.016 0.000 1.149 291 D CA -0.148 53.836 54.000 -0.026 0.000 0.981 291 D CB 0.430 41.218 40.800 -0.019 0.000 1.041 291 D HN 0.425 nan 8.370 nan 0.000 0.518 292 R N 0.622 121.112 120.500 -0.017 0.000 2.598 292 R HA 0.758 5.053 4.340 -0.074 0.000 0.279 292 R C -0.418 175.879 176.300 -0.005 0.000 0.984 292 R CA -0.789 55.307 56.100 -0.008 0.000 0.999 292 R CB 1.595 31.889 30.300 -0.011 0.000 1.114 292 R HN 0.048 nan 8.270 nan 0.000 0.493 293 L N 1.129 122.351 121.223 -0.002 0.000 2.333 293 L HA 0.567 4.863 4.340 -0.074 0.000 0.263 293 L C -2.165 174.693 176.870 -0.020 0.000 1.014 293 L CA -2.632 52.205 54.840 -0.004 0.000 0.820 293 L CB 2.434 44.497 42.059 0.007 0.000 1.352 293 L HN 0.601 nan 8.230 nan 0.000 0.421 294 P HA 0.051 nan 4.420 nan 0.000 0.275 294 P C -0.685 176.558 177.300 -0.095 0.000 1.227 294 P CA -0.370 62.698 63.100 -0.053 0.000 0.781 294 P CB 1.300 32.970 31.700 -0.050 0.000 0.906 295 K N 3.786 124.120 120.400 -0.110 0.000 2.401 295 K HA 0.161 4.436 4.320 -0.074 0.000 0.278 295 K C 0.251 176.681 176.600 -0.282 0.000 1.018 295 K CA -0.281 55.905 56.287 -0.168 0.000 0.981 295 K CB -0.212 32.213 32.500 -0.125 0.000 0.933 295 K HN 0.446 nan 8.250 nan 0.000 0.477 296 R N 3.418 123.624 120.500 -0.490 0.000 2.873 296 R HA 0.343 4.638 4.340 -0.074 0.000 0.264 296 R C -1.825 173.992 176.300 -0.806 0.000 1.026 296 R CA -2.447 53.136 56.100 -0.861 0.000 1.002 296 R CB 1.065 30.386 30.300 -1.631 0.000 1.174 296 R HN 0.426 nan 8.270 nan 0.000 0.488 297 P HA -0.125 nan 4.420 nan 0.000 0.219 297 P C 0.689 177.934 177.300 -0.092 0.000 1.146 297 P CA 1.303 64.254 63.100 -0.250 0.000 0.808 297 P CB -0.010 31.665 31.700 -0.042 0.000 0.779 298 W N -1.528 119.776 121.300 0.006 0.000 3.047 298 W HA 0.151 4.767 4.660 -0.074 0.000 0.250 298 W C 1.001 177.524 176.519 0.006 0.000 1.314 298 W CA 0.028 57.376 57.345 0.005 0.000 1.540 298 W CB -1.261 28.202 29.460 0.005 0.000 1.127 298 W HN -0.169 nan 8.180 nan 0.000 0.679 299 D N 1.003 121.305 120.400 -0.164 0.000 2.149 299 D HA -0.122 4.473 4.640 -0.074 0.000 0.201 299 D C 0.912 177.206 176.300 -0.009 0.000 0.972 299 D CA 1.140 55.099 54.000 -0.068 0.000 0.835 299 D CB -0.225 40.477 40.800 -0.163 0.000 0.966 299 D HN 0.278 nan 8.370 nan 0.000 0.476 300 N N -0.059 118.626 118.700 -0.025 0.000 2.433 300 N HA 0.028 4.723 4.740 -0.074 0.000 0.270 300 N C 1.049 176.564 175.510 0.008 0.000 1.354 300 N CA 0.042 53.089 53.050 -0.006 0.000 0.889 300 N CB 1.192 39.666 38.487 -0.022 0.000 1.285 300 N HN -0.016 nan 8.380 nan 0.000 0.503 301 S N -0.619 115.099 115.700 0.031 0.000 2.368 301 S HA -0.077 4.349 4.470 -0.074 0.000 0.224 301 S C 2.018 176.637 174.600 0.031 0.000 1.029 301 S CA 1.280 59.504 58.200 0.039 0.000 0.988 301 S CB -0.519 62.728 63.200 0.078 0.000 0.838 301 S HN 0.296 nan 8.310 nan 0.000 0.462 302 G N 1.625 110.444 108.800 0.031 0.000 2.534 302 G HA2 0.216 4.132 3.960 -0.074 0.000 0.217 302 G HA3 0.216 4.132 3.960 -0.074 0.000 0.217 302 G C 0.718 175.627 174.900 0.014 0.000 1.128 302 G CA 0.477 45.591 45.100 0.023 0.000 0.784 302 G HN 0.931 nan 8.290 nan 0.000 0.542 303 K N 0.215 120.620 120.400 0.009 0.000 2.484 303 K HA 0.583 4.859 4.320 -0.074 0.000 0.280 303 K C 0.208 176.808 176.600 -0.000 0.000 1.013 303 K CA 0.590 56.877 56.287 0.000 0.000 1.029 303 K CB -0.427 32.068 32.500 -0.008 0.000 0.902 303 K HN 0.877 nan 8.250 nan 0.000 0.481 304 R N 0.044 120.543 120.500 -0.002 0.000 2.670 304 R HA 0.858 5.154 4.340 -0.074 0.000 0.289 304 R C -0.309 175.988 176.300 -0.004 0.000 0.965 304 R CA -0.049 56.051 56.100 0.000 0.000 0.899 304 R CB 0.442 30.745 30.300 0.004 0.000 1.173 304 R HN 1.709 nan 8.270 nan 0.000 0.456 305 F N -0.144 119.806 119.950 0.000 0.000 2.507 305 F HA 0.845 5.328 4.527 -0.074 0.000 0.327 305 F C 1.004 176.814 175.800 0.015 0.000 1.068 305 F CA -1.423 56.578 58.000 0.003 0.000 0.965 305 F CB 1.666 40.667 39.000 0.001 0.000 1.192 305 F HN 1.025 nan 8.300 nan 0.000 0.476 306 G N 1.208 110.023 108.800 0.025 0.000 2.378 306 G HA2 0.433 4.349 3.960 -0.074 0.000 0.255 306 G HA3 0.433 4.349 3.960 -0.074 0.000 0.255 306 G C 0.374 175.303 174.900 0.049 0.000 1.270 306 G CA 0.577 45.700 45.100 0.038 0.000 0.876 306 G HN 1.356 nan 8.290 nan 0.000 0.521 307 S N 2.669 118.397 115.700 0.046 0.000 2.531 307 S HA 0.310 4.735 4.470 -0.074 0.000 0.279 307 S C -0.885 173.761 174.600 0.077 0.000 1.305 307 S CA -1.176 57.055 58.200 0.052 0.000 1.058 307 S CB 1.176 64.401 63.200 0.041 0.000 0.899 307 S HN 0.467 nan 8.310 nan 0.000 0.493 308 P HA 0.110 nan 4.420 nan 0.000 0.257 308 P C 0.963 178.328 177.300 0.108 0.000 1.281 308 P CA 0.046 63.214 63.100 0.113 0.000 0.826 308 P CB 0.164 31.917 31.700 0.089 0.000 1.237 309 E N 1.486 121.736 120.200 0.083 0.000 2.077 309 E HA -0.216 4.089 4.350 -0.074 0.000 0.193 309 E C 2.054 178.716 176.600 0.102 0.000 0.989 309 E CA 1.502 57.946 56.400 0.073 0.000 0.800 309 E CB -0.770 28.961 29.700 0.052 0.000 0.746 309 E HN 0.322 nan 8.360 nan 0.000 0.452 310 K N -0.304 120.172 120.400 0.126 0.000 2.032 310 K HA -0.098 4.178 4.320 -0.074 0.000 0.209 310 K C 2.347 179.106 176.600 0.264 0.000 1.048 310 K CA 1.452 57.842 56.287 0.172 0.000 0.927 310 K CB -0.602 31.986 32.500 0.146 0.000 0.712 310 K HN 0.322 nan 8.250 nan 0.000 0.441 311 A N 1.282 124.281 122.820 0.298 0.000 1.933 311 A HA -0.175 4.100 4.320 -0.074 0.000 0.218 311 A C 2.143 179.842 177.584 0.193 0.000 1.175 311 A CA 1.537 53.732 52.037 0.264 0.000 0.628 311 A CB -0.516 18.680 19.000 0.326 0.000 0.814 311 A HN 0.387 nan 8.150 nan 0.000 0.444 312 R N -0.695 119.897 120.500 0.152 0.000 2.062 312 R HA -0.094 4.201 4.340 -0.074 0.000 0.231 312 R C 2.507 178.850 176.300 0.071 0.000 1.136 312 R CA 1.540 57.687 56.100 0.080 0.000 0.948 312 R CB -0.277 30.045 30.300 0.036 0.000 0.845 312 R HN 0.539 nan 8.270 nan 0.000 0.430 313 R N 0.341 120.890 120.500 0.082 0.000 2.075 313 R HA -0.119 4.176 4.340 -0.074 0.000 0.232 313 R C 1.565 177.912 176.300 0.078 0.000 1.126 313 R CA 1.922 58.064 56.100 0.070 0.000 0.963 313 R CB 0.048 30.390 30.300 0.071 0.000 0.858 313 R HN 0.350 nan 8.270 nan 0.000 0.435 314 E N -0.385 119.882 120.200 0.111 0.000 2.216 314 E HA -0.002 4.304 4.350 -0.074 0.000 0.192 314 E C 1.662 178.291 176.600 0.048 0.000 0.973 314 E CA 0.561 57.027 56.400 0.111 0.000 0.851 314 E CB 0.375 30.210 29.700 0.226 0.000 0.804 314 E HN 0.350 nan 8.360 nan 0.000 0.477 315 L N -0.778 120.457 121.223 0.019 0.000 2.664 315 L HA 0.330 4.626 4.340 -0.074 0.000 0.233 315 L C 1.249 178.142 176.870 0.037 0.000 1.113 315 L CA 0.227 55.051 54.840 -0.028 0.000 0.896 315 L CB 0.363 42.343 42.059 -0.131 0.000 1.163 315 L HN 0.167 nan 8.230 nan 0.000 0.497 316 G N 1.496 110.330 108.800 0.058 0.000 2.225 316 G HA2 -0.353 3.563 3.960 -0.074 0.000 0.267 316 G HA3 -0.353 3.563 3.960 -0.074 0.000 0.267 316 G C -0.052 174.896 174.900 0.079 0.000 1.024 316 G CA 0.261 45.392 45.100 0.051 0.000 0.784 316 G HN 0.300 nan 8.290 nan 0.000 0.507 317 F N 1.291 121.219 119.950 -0.037 0.000 2.420 317 F HA 0.743 5.226 4.527 -0.073 0.000 0.342 317 F C 0.022 175.811 175.800 -0.018 0.000 1.113 317 F CA -0.785 57.191 58.000 -0.040 0.000 1.059 317 F CB 2.153 41.114 39.000 -0.064 0.000 1.128 317 F HN 0.112 nan 8.300 nan 0.000 0.475 318 S N 4.311 119.414 115.700 -0.994 0.000 2.571 318 S HA 0.763 5.189 4.470 -0.074 0.000 0.284 318 S C -0.976 173.005 174.600 -1.032 0.000 1.128 318 S CA -0.535 57.166 58.200 -0.832 0.000 0.970 318 S CB 1.102 64.090 63.200 -0.354 0.000 1.039 318 S HN 1.007 nan 8.310 nan 0.000 0.485 319 A N 3.694 126.062 122.820 -0.753 0.000 2.650 319 A HA 0.409 4.685 4.320 -0.074 0.000 0.320 319 A C 0.202 177.698 177.584 -0.146 0.000 1.466 319 A CA -0.383 51.447 52.037 -0.344 0.000 1.099 319 A CB -0.117 18.866 19.000 -0.029 0.000 1.136 319 A HN 0.810 nan 8.150 nan 0.000 0.532 320 D N 1.164 121.485 120.400 -0.132 0.000 2.349 320 D HA 0.061 4.657 4.640 -0.074 0.000 0.214 320 D C 0.349 176.630 176.300 -0.033 0.000 1.063 320 D CA 0.417 54.372 54.000 -0.075 0.000 0.847 320 D CB 0.510 41.256 40.800 -0.090 0.000 0.933 320 D HN 0.300 nan 8.370 nan 0.000 0.513 321 V N 2.764 122.674 119.914 -0.007 0.000 2.450 321 V HA -0.008 4.067 4.120 -0.074 0.000 0.281 321 V C 1.085 177.174 176.094 -0.007 0.000 1.019 321 V CA -0.313 61.964 62.300 -0.038 0.000 1.062 321 V CB 0.328 32.108 31.823 -0.072 0.000 0.979 321 V HN 0.155 nan 8.190 nan 0.000 0.477 322 S N 5.046 120.727 115.700 -0.032 0.000 2.584 322 S HA 0.182 4.608 4.470 -0.074 0.000 0.270 322 S C 1.063 175.681 174.600 0.030 0.000 1.346 322 S CA -0.377 57.827 58.200 0.005 0.000 1.018 322 S CB 0.828 64.018 63.200 -0.016 0.000 0.899 322 S HN 0.576 nan 8.310 nan 0.000 0.542 323 I N 1.057 121.665 120.570 0.063 0.000 2.286 323 I HA -0.133 3.993 4.170 -0.074 0.000 0.248 323 I C 1.544 177.651 176.117 -0.017 0.000 1.115 323 I CA 1.688 63.018 61.300 0.050 0.000 1.392 323 I CB -0.660 37.342 38.000 0.004 0.000 1.065 323 I HN 0.727 nan 8.210 nan 0.000 0.418 324 D N 0.561 120.945 120.400 -0.027 0.000 2.097 324 D HA -0.166 4.430 4.640 -0.074 0.000 0.197 324 D C 1.830 178.099 176.300 -0.052 0.000 0.984 324 D CA 1.451 55.427 54.000 -0.039 0.000 0.826 324 D CB -0.390 40.391 40.800 -0.032 0.000 0.973 324 D HN 0.369 nan 8.370 nan 0.000 0.460 325 D N 0.137 120.489 120.400 -0.080 0.000 2.117 325 D HA -0.079 4.516 4.640 -0.074 0.000 0.197 325 D C 2.152 178.308 176.300 -0.240 0.000 0.987 325 D CA 1.248 55.166 54.000 -0.137 0.000 0.829 325 D CB -0.583 40.124 40.800 -0.155 0.000 0.961 325 D HN 0.252 nan 8.370 nan 0.000 0.460 326 G N 0.872 109.494 108.800 -0.296 0.000 2.446 326 G HA2 -0.208 3.707 3.960 -0.074 0.000 0.217 326 G HA3 -0.208 3.707 3.960 -0.074 0.000 0.217 326 G C 1.817 176.782 174.900 0.108 0.000 1.168 326 G CA 0.333 45.164 45.100 -0.448 0.000 0.771 326 G HN 0.248 nan 8.290 nan 0.000 0.551 327 L N -0.381 120.920 121.223 0.130 0.000 2.093 327 L HA -0.023 4.272 4.340 -0.074 0.000 0.208 327 L C 3.183 180.109 176.870 0.094 0.000 1.085 327 L CA 0.878 55.783 54.840 0.109 0.000 0.755 327 L CB -0.312 41.729 42.059 -0.030 0.000 0.904 327 L HN 0.148 nan 8.230 nan 0.000 0.435 328 R N 0.227 120.746 120.500 0.032 0.000 2.083 328 R HA -0.185 4.110 4.340 -0.074 0.000 0.237 328 R C 2.333 178.679 176.300 0.078 0.000 1.137 328 R CA 1.523 57.644 56.100 0.035 0.000 0.951 328 R CB -0.209 30.091 30.300 -0.001 0.000 0.851 328 R HN 0.336 nan 8.270 nan 0.000 0.434 329 K N -0.523 119.917 120.400 0.066 0.000 2.057 329 K HA -0.073 4.202 4.320 -0.074 0.000 0.207 329 K C 2.129 178.896 176.600 0.278 0.000 1.049 329 K CA 1.821 58.197 56.287 0.148 0.000 0.931 329 K CB -0.111 32.465 32.500 0.126 0.000 0.714 329 K HN 0.136 nan 8.250 nan 0.000 0.440 330 T N 1.572 116.323 114.554 0.329 0.000 2.737 330 T HA -0.072 4.233 4.350 -0.074 0.000 0.265 330 T C 1.931 176.856 174.700 0.375 0.000 1.038 330 T CA 1.099 63.435 62.100 0.393 0.000 1.144 330 T CB -0.197 68.931 68.868 0.433 0.000 0.866 330 T HN 0.107 nan 8.240 nan 0.000 0.434 331 I N 0.991 121.712 120.570 0.252 0.000 2.226 331 I HA -0.175 3.951 4.170 -0.074 0.000 0.245 331 I C 2.774 178.983 176.117 0.154 0.000 1.100 331 I CA 1.387 62.794 61.300 0.179 0.000 1.374 331 I CB -0.357 37.708 38.000 0.108 0.000 1.057 331 I HN 0.335 nan 8.210 nan 0.000 0.413 332 E N 0.425 120.719 120.200 0.157 0.000 2.058 332 E HA -0.309 3.996 4.350 -0.074 0.000 0.194 332 E C 2.145 178.837 176.600 0.154 0.000 0.997 332 E CA 1.862 58.338 56.400 0.128 0.000 0.801 332 E CB -0.272 29.502 29.700 0.123 0.000 0.746 332 E HN 0.542 nan 8.360 nan 0.000 0.450 333 W N 1.335 122.676 121.300 0.069 0.000 2.358 333 W HA -0.162 4.454 4.660 -0.074 0.000 0.303 333 W C 2.141 178.694 176.519 0.055 0.000 1.208 333 W CA 2.351 59.734 57.345 0.063 0.000 1.274 333 W CB -0.533 28.974 29.460 0.080 0.000 1.138 333 W HN -0.018 nan 8.180 nan 0.000 0.515 334 T N 0.711 115.308 114.554 0.072 0.000 2.708 334 T HA -0.263 4.043 4.350 -0.074 0.000 0.266 334 T C 1.734 176.307 174.700 -0.212 0.000 1.037 334 T CA 1.869 63.855 62.100 -0.189 0.000 1.146 334 T CB -0.471 68.485 68.868 0.147 0.000 0.865 334 T HN 0.172 nan 8.240 nan 0.000 0.435 335 K N 1.159 121.509 120.400 -0.084 0.000 2.032 335 K HA -0.068 4.208 4.320 -0.074 0.000 0.209 335 K C 2.475 178.998 176.600 -0.128 0.000 1.048 335 K CA 1.325 57.564 56.287 -0.081 0.000 0.927 335 K CB -0.360 32.121 32.500 -0.032 0.000 0.712 335 K HN 0.289 nan 8.250 nan 0.000 0.441 336 A N 0.929 123.656 122.820 -0.154 0.000 2.019 336 A HA -0.108 4.167 4.320 -0.074 0.000 0.219 336 A C 1.249 178.691 177.584 -0.236 0.000 1.164 336 A CA 1.468 53.409 52.037 -0.160 0.000 0.644 336 A CB -0.193 18.734 19.000 -0.121 0.000 0.805 336 A HN 0.400 nan 8.150 nan 0.000 0.449 337 N N -0.736 117.726 118.700 -0.397 0.000 2.235 337 N HA 0.117 4.813 4.740 -0.074 0.000 0.231 337 N C 0.853 176.188 175.510 -0.293 0.000 1.177 337 N CA -0.131 52.670 53.050 -0.415 0.000 0.874 337 N CB 0.739 38.774 38.487 -0.754 0.000 1.097 337 N HN 0.313 nan 8.380 nan 0.000 0.518 338 L N 1.811 122.917 121.223 -0.194 0.000 2.017 338 L HA -0.051 4.245 4.340 -0.074 0.000 0.208 338 L C 2.291 179.137 176.870 -0.041 0.000 1.073 338 L CA 1.613 56.399 54.840 -0.090 0.000 0.745 338 L CB -0.628 41.400 42.059 -0.052 0.000 0.894 338 L HN 0.133 nan 8.230 nan 0.000 0.432 339 A N -1.361 121.427 122.820 -0.053 0.000 1.883 339 A HA -0.219 4.056 4.320 -0.074 0.000 0.217 339 A C 2.447 180.006 177.584 -0.041 0.000 1.186 339 A CA 2.118 54.135 52.037 -0.033 0.000 0.624 339 A CB -1.311 17.667 19.000 -0.036 0.000 0.822 339 A HN 0.338 nan 8.150 nan 0.000 0.444 340 V N 0.003 119.876 119.914 -0.068 0.000 2.427 340 V HA -0.185 3.891 4.120 -0.074 0.000 0.248 340 V C 2.266 178.321 176.094 -0.064 0.000 1.051 340 V CA 1.955 64.217 62.300 -0.062 0.000 1.048 340 V CB -0.412 31.373 31.823 -0.063 0.000 0.666 340 V HN 0.574 nan 8.190 nan 0.000 0.456 341 I N -0.073 120.447 120.570 -0.084 0.000 2.179 341 I HA -0.257 3.869 4.170 -0.074 0.000 0.242 341 I C 2.535 178.602 176.117 -0.083 0.000 1.088 341 I CA 2.083 63.335 61.300 -0.079 0.000 1.357 341 I CB -0.417 37.533 38.000 -0.083 0.000 1.051 341 I HN 0.399 nan 8.210 nan 0.000 0.409 342 E N 0.005 120.186 120.200 -0.032 0.000 2.077 342 E HA -0.274 4.032 4.350 -0.074 0.000 0.193 342 E C 2.218 178.787 176.600 -0.052 0.000 0.989 342 E CA 1.420 57.808 56.400 -0.020 0.000 0.800 342 E CB -0.180 29.565 29.700 0.075 0.000 0.746 342 E HN 0.330 nan 8.360 nan 0.000 0.452 343 Q N 0.568 120.341 119.800 -0.045 0.000 2.096 343 Q HA -0.172 4.123 4.340 -0.074 0.000 0.204 343 Q C 2.110 178.062 176.000 -0.079 0.000 0.982 343 Q CA 1.259 57.030 55.803 -0.054 0.000 0.850 343 Q CB -0.410 28.302 28.738 -0.043 0.000 0.901 343 Q HN 0.439 nan 8.270 nan 0.000 0.422 344 I N -0.285 120.236 120.570 -0.080 0.000 2.202 344 I HA -0.260 3.865 4.170 -0.074 0.000 0.242 344 I C 2.658 178.708 176.117 -0.112 0.000 1.091 344 I CA 1.723 62.969 61.300 -0.089 0.000 1.368 344 I CB -0.329 37.637 38.000 -0.057 0.000 1.058 344 I HN 0.351 nan 8.210 nan 0.000 0.410 345 M N -0.331 119.191 119.600 -0.129 0.000 2.108 345 M HA -0.223 4.212 4.480 -0.074 0.000 0.261 345 M C 2.655 178.890 176.300 -0.108 0.000 1.066 345 M CA 1.607 56.817 55.300 -0.150 0.000 1.107 345 M CB -0.440 31.963 32.600 -0.328 0.000 1.356 345 M HN 0.001 nan 8.290 nan 0.000 0.406 346 R N 0.894 121.325 120.500 -0.116 0.000 2.193 346 R HA -0.111 4.184 4.340 -0.074 0.000 0.229 346 R C 2.032 178.250 176.300 -0.138 0.000 1.110 346 R CA 1.580 57.623 56.100 -0.095 0.000 0.988 346 R CB -1.250 29.010 30.300 -0.068 0.000 0.871 346 R HN 0.646 nan 8.270 nan 0.000 0.458 347 K N -0.381 119.881 120.400 -0.231 0.000 2.280 347 K HA -0.154 4.122 4.320 -0.074 0.000 0.202 347 K C 0.978 177.352 176.600 -0.377 0.000 1.047 347 K CA 1.852 57.945 56.287 -0.324 0.000 0.942 347 K CB -0.210 32.051 32.500 -0.399 0.000 0.739 347 K HN 0.441 nan 8.250 nan 0.000 0.457 348 H N 0.664 119.684 119.070 -0.084 0.000 2.529 348 H HA 0.089 4.600 4.556 -0.075 0.000 0.277 348 H C 0.592 175.797 175.328 -0.206 0.000 1.004 348 H CA 0.125 56.093 56.048 -0.133 0.000 1.167 348 H CB 0.268 30.040 29.762 0.016 0.000 1.445 348 H HN 0.312 nan 8.280 nan 0.000 0.554 349 D N 0.868 121.228 120.400 -0.065 0.000 2.133 349 D HA -0.150 4.446 4.640 -0.074 0.000 0.192 349 D C 2.072 178.311 176.300 -0.102 0.000 1.001 349 D CA 1.340 55.304 54.000 -0.060 0.000 0.844 349 D CB 0.054 40.827 40.800 -0.045 0.000 0.944 349 D HN 0.155 nan 8.370 nan 0.000 0.447 350 S N -0.168 115.449 115.700 -0.138 0.000 2.368 350 S HA -0.120 4.305 4.470 -0.074 0.000 0.225 350 S C 2.032 176.486 174.600 -0.243 0.000 1.030 350 S CA 1.177 59.286 58.200 -0.150 0.000 0.999 350 S CB -0.208 62.912 63.200 -0.135 0.000 0.844 350 S HN 0.393 nan 8.310 nan 0.000 0.459 351 A N 0.845 123.391 122.820 -0.458 0.000 1.929 351 A HA 0.047 4.323 4.320 -0.074 0.000 0.216 351 A C 2.037 179.209 177.584 -0.687 0.000 1.176 351 A CA 0.930 52.461 52.037 -0.843 0.000 0.628 351 A CB -0.543 17.352 19.000 -1.842 0.000 0.816 351 A HN 0.387 nan 8.150 nan 0.000 0.444 352 L N -0.293 120.644 121.223 -0.476 0.000 2.083 352 L HA -0.052 4.243 4.340 -0.074 0.000 0.209 352 L C 2.760 179.661 176.870 0.051 0.000 1.083 352 L CA 1.894 56.688 54.840 -0.076 0.000 0.752 352 L CB -0.786 41.289 42.059 0.026 0.000 0.899 352 L HN 0.368 nan 8.230 nan 0.000 0.433 353 A N -1.689 121.126 122.820 -0.009 0.000 1.969 353 A HA -0.160 4.116 4.320 -0.074 0.000 0.218 353 A C 2.142 179.753 177.584 0.045 0.000 1.169 353 A CA 1.937 53.992 52.037 0.029 0.000 0.635 353 A CB -0.896 18.104 19.000 -0.001 0.000 0.810 353 A HN 0.548 nan 8.150 nan 0.000 0.445 354 T N -4.533 110.036 114.554 0.024 0.000 3.060 354 T HA 0.169 4.474 4.350 -0.074 0.000 0.249 354 T C 0.742 175.503 174.700 0.102 0.000 1.079 354 T CA -0.071 62.053 62.100 0.040 0.000 1.013 354 T CB -0.480 68.388 68.868 0.000 0.000 0.975 354 T HN 0.321 nan 8.240 nan 0.000 0.518 355 Y N 0.000 120.338 120.300 0.063 0.000 2.660 355 Y HA 0.000 4.506 4.550 -0.074 0.000 0.201 355 Y CA 0.000 58.191 58.100 0.153 0.000 1.940 355 Y CB 0.000 38.608 38.460 0.247 0.000 1.050 355 Y HN 0.000 nan 8.280 nan 0.000 0.758