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 2pkq_1_T DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV VNDSGXGVKS ATHLLKYDSI DATA SEQUENCE LGTFKADVKI DNETFSIDGK PIKVVSNRDP LKLPWAELGI DIVIEGTGVF DATA SEQUENCE VDGPGAGKHI QAGAKKVIIT APKSDIPTYV VGVNEKDYGD VANIISNASC DATA SEQUENCE TTNCLAPFVK VLDEELGIVK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE ALNIVPTSTG AAKAVSLVLP QLKGKLNGIA LRVPTPNVSV VDLVVNIEVG DATA SEQUENCE VTAEDVNNAF RKAAAGPLKG VLDVCDIPLV SVDFRCSDFS STIDSSLTMV DATA SEQUENCE MGGDMVKVVA WYDNEWGYSQ RVVDLADLVA NKWPGLEGXX XXXXXXXXXc DATA SEQUENCE XXXXXXXXcK LYE 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.490 176.600 -0.183 0.000 0.988 0 K CA 0.000 56.214 56.287 -0.121 0.000 0.838 0 K CB 0.000 32.434 32.500 -0.109 0.000 1.064 1 L N 4.021 125.106 121.223 -0.229 0.000 2.257 1 L HA 0.372 4.712 4.340 -0.001 0.000 0.290 1 L C -0.432 176.296 176.870 -0.237 0.000 1.044 1 L CA -0.047 54.595 54.840 -0.329 0.000 0.810 1 L CB 0.959 42.746 42.059 -0.453 0.000 1.193 1 L HN 0.038 nan 8.230 nan 0.000 0.425 2 K N 4.159 124.426 120.400 -0.222 0.000 2.339 2 K HA 0.437 4.757 4.320 -0.001 0.000 0.286 2 K C -0.941 175.543 176.600 -0.193 0.000 1.050 2 K CA -0.374 55.811 56.287 -0.170 0.000 0.956 2 K CB 1.066 33.483 32.500 -0.138 0.000 0.990 2 K HN 0.374 nan 8.250 nan 0.000 0.475 3 V N 1.932 121.750 119.914 -0.160 0.000 2.628 3 V HA 0.596 4.716 4.120 -0.001 0.000 0.306 3 V C -0.295 175.669 176.094 -0.216 0.000 1.045 3 V CA -0.991 61.203 62.300 -0.176 0.000 0.905 3 V CB 1.688 33.470 31.823 -0.069 0.000 0.997 3 V HN 0.900 nan 8.190 nan 0.000 0.436 4 A N 4.658 127.264 122.820 -0.357 0.000 2.356 4 A HA 0.935 5.254 4.320 -0.001 0.000 0.323 4 A C -0.851 176.544 177.584 -0.315 0.000 1.119 4 A CA -0.627 51.145 52.037 -0.442 0.000 0.790 4 A CB 1.107 19.476 19.000 -1.052 0.000 1.273 4 A HN 0.766 nan 8.150 nan 0.000 0.452 5 I N 1.960 122.436 120.570 -0.156 0.000 2.448 5 I HA 0.192 4.362 4.170 -0.001 0.000 0.281 5 I C -0.546 175.606 176.117 0.059 0.000 1.027 5 I CA -0.414 60.842 61.300 -0.075 0.000 1.111 5 I CB 1.583 39.615 38.000 0.053 0.000 1.236 5 I HN 0.672 nan 8.210 nan 0.000 0.452 6 N N 4.982 123.722 118.700 0.066 0.000 2.500 6 N HA 0.572 5.311 4.740 -0.001 0.000 0.236 6 N C -0.112 175.511 175.510 0.190 0.000 1.022 6 N CA 0.190 53.372 53.050 0.220 0.000 0.935 6 N CB 0.880 39.559 38.487 0.320 0.000 1.147 6 N HN 0.833 nan 8.380 nan 0.000 0.512 7 G N 2.889 111.813 108.800 0.208 0.000 2.551 7 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.604 7 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.604 7 G C -0.977 174.076 174.900 0.255 0.000 1.116 7 G CA -0.896 44.314 45.100 0.183 0.000 1.285 7 G HN 0.432 nan 8.290 nan 0.000 0.586 8 F N 2.792 122.781 119.950 0.065 0.000 2.606 8 F HA 0.570 5.097 4.527 -0.001 0.000 0.347 8 F C 0.936 176.762 175.800 0.044 0.000 1.207 8 F CA -0.318 57.717 58.000 0.059 0.000 1.306 8 F CB 0.487 39.527 39.000 0.067 0.000 1.657 8 F HN 0.643 nan 8.300 nan 0.000 0.606 9 G N 1.773 110.558 108.800 -0.025 0.000 2.620 9 G HA2 0.438 4.398 3.960 -0.001 0.000 0.301 9 G HA3 0.438 4.398 3.960 -0.001 0.000 0.301 9 G C 0.169 175.018 174.900 -0.085 0.000 1.347 9 G CA -0.772 44.285 45.100 -0.072 0.000 0.971 9 G HN 0.095 nan 8.290 nan 0.000 0.488 10 R N 0.257 120.705 120.500 -0.087 0.000 2.483 10 R HA -0.319 4.020 4.340 -0.001 0.000 0.258 10 R C 2.025 178.317 176.300 -0.015 0.000 0.899 10 R CA 2.187 58.259 56.100 -0.047 0.000 0.200 10 R CB -1.599 28.697 30.300 -0.006 0.000 0.589 10 R HN 0.633 nan 8.270 nan 0.000 0.226 11 I N 0.406 120.994 120.570 0.031 0.000 2.264 11 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 11 I C 2.340 178.520 176.117 0.106 0.000 1.111 11 I CA 2.315 63.672 61.300 0.095 0.000 1.382 11 I CB -0.808 37.262 38.000 0.116 0.000 1.060 11 I HN 0.491 nan 8.210 nan 0.000 0.418 12 G N -0.210 108.625 108.800 0.059 0.000 2.394 12 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 12 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 12 G C 1.793 176.753 174.900 0.101 0.000 1.165 12 G CA 0.308 45.474 45.100 0.111 0.000 0.784 12 G HN 0.326 nan 8.290 nan 0.000 0.535 13 R N 0.316 120.687 120.500 -0.215 0.000 2.073 13 R HA 0.042 4.382 4.340 -0.001 0.000 0.229 13 R C 2.178 178.398 176.300 -0.134 0.000 1.120 13 R CA 0.754 56.585 56.100 -0.448 0.000 0.967 13 R CB -0.521 29.346 30.300 -0.722 0.000 0.862 13 R HN 0.242 nan 8.270 nan 0.000 0.436 14 N N 0.674 119.352 118.700 -0.037 0.000 2.205 14 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 14 N C 1.551 177.045 175.510 -0.026 0.000 1.015 14 N CA 1.064 54.138 53.050 0.040 0.000 0.862 14 N CB -0.102 38.444 38.487 0.099 0.000 0.986 14 N HN 0.072 nan 8.380 nan 0.000 0.429 15 F N 2.081 121.974 119.950 -0.094 0.000 2.000 15 F HA -0.138 4.388 4.527 -0.001 0.000 0.295 15 F C 2.461 178.220 175.800 -0.068 0.000 1.159 15 F CA 1.093 59.033 58.000 -0.099 0.000 1.171 15 F CB -0.912 38.070 39.000 -0.029 0.000 0.971 15 F HN -0.090 nan 8.300 nan 0.000 0.479 16 L N 0.757 122.105 121.223 0.209 0.000 2.085 16 L HA -0.286 4.053 4.340 -0.001 0.000 0.218 16 L C 1.047 177.888 176.870 -0.047 0.000 1.080 16 L CA 1.345 56.262 54.840 0.128 0.000 0.776 16 L CB -0.461 41.800 42.059 0.337 0.000 0.891 16 L HN 0.132 nan 8.230 nan 0.000 0.437 17 R N 0.075 120.504 120.500 -0.119 0.000 3.491 17 R HA -0.064 4.275 4.340 -0.001 0.000 0.186 17 R C 0.345 176.653 176.300 0.013 0.000 1.737 17 R CA 0.870 56.896 56.100 -0.122 0.000 1.218 17 R CB -1.231 29.031 30.300 -0.062 0.000 1.301 17 R HN 0.566 nan 8.270 nan 0.000 0.703 18 H N -0.206 118.845 119.070 -0.032 0.000 4.686 18 H HA -0.192 4.363 4.556 -0.001 0.000 0.061 18 H C 0.622 175.995 175.328 0.076 0.000 0.624 18 H CA 1.599 57.698 56.048 0.086 0.000 0.900 18 H CB -1.372 28.552 29.762 0.270 0.000 0.412 18 H HN 0.621 nan 8.280 nan 0.000 0.815 19 G N 3.050 111.917 108.800 0.111 0.000 2.789 19 G HA2 0.412 4.372 3.960 -0.001 0.000 0.281 19 G HA3 0.412 4.372 3.960 -0.001 0.000 0.281 19 G C -0.145 174.752 174.900 -0.005 0.000 0.708 19 G CA 0.231 45.346 45.100 0.026 0.000 2.067 19 G HN 0.422 nan 8.290 nan 0.000 0.554 20 R N 0.764 121.213 120.500 -0.084 0.000 2.836 20 R HA 0.366 4.705 4.340 -0.001 0.000 0.269 20 R C 0.928 177.181 176.300 -0.079 0.000 1.010 20 R CA -1.029 55.026 56.100 -0.075 0.000 0.930 20 R CB 1.352 31.590 30.300 -0.103 0.000 1.218 20 R HN 0.306 nan 8.270 nan 0.000 0.473 21 K N 0.911 121.273 120.400 -0.064 0.000 1.990 21 K HA -0.190 4.130 4.320 -0.001 0.000 0.225 21 K C 0.162 176.724 176.600 -0.064 0.000 1.053 21 K CA 2.531 58.784 56.287 -0.056 0.000 0.982 21 K CB 0.071 32.541 32.500 -0.050 0.000 0.734 21 K HN 0.718 nan 8.250 nan 0.000 0.448 22 D N -1.989 118.370 120.400 -0.068 0.000 4.082 22 D HA 0.012 4.651 4.640 -0.001 0.000 0.255 22 D C -1.031 175.227 176.300 -0.070 0.000 1.427 22 D CA -0.194 53.765 54.000 -0.068 0.000 0.804 22 D CB -0.598 40.169 40.800 -0.054 0.000 1.364 22 D HN -0.105 nan 8.370 nan 0.000 0.809 23 S N 1.518 117.169 115.700 -0.082 0.000 2.599 23 S HA 0.053 4.523 4.470 -0.001 0.000 0.303 23 S C -1.287 173.265 174.600 -0.080 0.000 1.267 23 S CA -0.117 58.032 58.200 -0.085 0.000 1.055 23 S CB 0.989 64.126 63.200 -0.104 0.000 0.790 23 S HN 0.204 nan 8.310 nan 0.000 0.500 24 P HA 0.041 nan 4.420 nan 0.000 0.226 24 P C -0.135 177.097 177.300 -0.114 0.000 1.153 24 P CA 0.478 63.521 63.100 -0.095 0.000 0.777 24 P CB 0.179 31.821 31.700 -0.096 0.000 0.794 25 L N 0.127 121.292 121.223 -0.097 0.000 2.464 25 L HA 0.222 4.561 4.340 -0.001 0.000 0.264 25 L C 0.365 177.192 176.870 -0.072 0.000 1.199 25 L CA 0.831 55.620 54.840 -0.085 0.000 0.818 25 L CB -0.303 41.732 42.059 -0.041 0.000 1.102 25 L HN -0.022 nan 8.230 nan 0.000 0.473 26 D N 0.489 120.851 120.400 -0.064 0.000 2.319 26 D HA 0.240 4.880 4.640 -0.001 0.000 0.237 26 D C -0.931 175.348 176.300 -0.036 0.000 1.353 26 D CA -0.332 53.639 54.000 -0.048 0.000 0.992 26 D CB 1.113 41.872 40.800 -0.069 0.000 1.368 26 D HN 0.119 nan 8.370 nan 0.000 0.564 27 V N 3.568 123.489 119.914 0.011 0.000 2.493 27 V HA 0.107 4.226 4.120 -0.001 0.000 0.292 27 V C 1.603 177.679 176.094 -0.030 0.000 1.016 27 V CA 0.402 62.716 62.300 0.022 0.000 1.097 27 V CB 0.885 32.773 31.823 0.109 0.000 0.947 27 V HN 0.609 nan 8.190 nan 0.000 0.479 28 V N 2.832 122.705 119.914 -0.068 0.000 3.502 28 V HA 0.531 4.651 4.120 -0.001 0.000 0.288 28 V C 0.179 176.219 176.094 -0.090 0.000 1.461 28 V CA 0.056 62.304 62.300 -0.087 0.000 1.029 28 V CB 0.812 32.588 31.823 -0.079 0.000 0.843 28 V HN 0.568 nan 8.190 nan 0.000 0.438 29 V N -0.051 119.819 119.914 -0.073 0.000 3.077 29 V HA 0.773 4.893 4.120 -0.001 0.000 0.299 29 V C -1.554 174.537 176.094 -0.004 0.000 1.276 29 V CA -0.288 61.999 62.300 -0.022 0.000 0.993 29 V CB 2.423 34.292 31.823 0.078 0.000 1.076 29 V HN 0.096 nan 8.190 nan 0.000 0.434 30 V N 4.193 124.114 119.914 0.012 0.000 2.823 30 V HA 0.600 4.720 4.120 -0.001 0.000 0.312 30 V C -0.602 175.536 176.094 0.072 0.000 1.072 30 V CA -0.752 61.530 62.300 -0.031 0.000 0.937 30 V CB 2.180 33.806 31.823 -0.327 0.000 1.013 30 V HN 0.917 nan 8.190 nan 0.000 0.430 31 N N 2.242 121.021 118.700 0.131 0.000 2.904 31 N HA 0.200 4.939 4.740 -0.001 0.000 0.257 31 N C -1.126 174.473 175.510 0.147 0.000 1.363 31 N CA -0.251 52.896 53.050 0.162 0.000 0.856 31 N CB 0.438 39.072 38.487 0.244 0.000 1.166 31 N HN 0.748 nan 8.380 nan 0.000 0.499 32 D N 1.077 121.546 120.400 0.114 0.000 2.392 32 D HA 0.134 4.774 4.640 -0.001 0.000 0.228 32 D C -0.578 175.790 176.300 0.114 0.000 1.074 32 D CA -0.298 53.796 54.000 0.156 0.000 0.838 32 D CB 0.952 41.881 40.800 0.214 0.000 1.067 32 D HN 0.209 nan 8.370 nan 0.000 0.511 33 S N 2.626 118.387 115.700 0.102 0.000 3.911 33 S HA 0.394 4.863 4.470 -0.001 0.000 0.188 33 S C 0.468 175.111 174.600 0.071 0.000 1.147 33 S CA -0.330 57.915 58.200 0.075 0.000 0.961 33 S CB -0.083 63.154 63.200 0.062 0.000 1.582 33 S HN 0.613 nan 8.310 nan 0.000 0.458 37 V N 0.639 120.610 119.914 0.095 0.000 2.427 37 V HA -0.110 4.009 4.120 -0.001 0.000 0.248 37 V C 2.824 178.970 176.094 0.086 0.000 1.051 37 V CA 2.622 64.996 62.300 0.123 0.000 1.048 37 V CB -1.028 30.885 31.823 0.149 0.000 0.666 37 V HN 0.880 nan 8.190 nan 0.000 0.456 38 K N 1.279 121.725 120.400 0.077 0.000 1.965 38 K HA -0.207 4.112 4.320 -0.001 0.000 0.220 38 K C 2.384 179.036 176.600 0.086 0.000 1.046 38 K CA 1.962 58.292 56.287 0.072 0.000 0.974 38 K CB -1.157 31.371 32.500 0.047 0.000 0.738 38 K HN 0.230 nan 8.250 nan 0.000 0.444 39 S N 0.374 116.120 115.700 0.077 0.000 2.423 39 S HA -0.181 4.289 4.470 -0.001 0.000 0.238 39 S C 2.002 176.689 174.600 0.144 0.000 1.028 39 S CA 1.254 59.513 58.200 0.098 0.000 1.000 39 S CB -0.543 62.706 63.200 0.081 0.000 0.797 39 S HN 0.521 nan 8.310 nan 0.000 0.487 40 A N -0.360 122.538 122.820 0.130 0.000 1.975 40 A HA 0.095 4.415 4.320 -0.001 0.000 0.215 40 A C 2.288 179.917 177.584 0.074 0.000 1.170 40 A CA 1.572 53.718 52.037 0.181 0.000 0.656 40 A CB -0.980 18.058 19.000 0.063 0.000 0.821 40 A HN 0.538 nan 8.150 nan 0.000 0.449 41 T N -1.389 113.137 114.554 -0.046 0.000 2.643 41 T HA -0.066 4.284 4.350 -0.001 0.000 0.256 41 T C 1.832 176.527 174.700 -0.009 0.000 1.061 41 T CA 1.595 63.600 62.100 -0.157 0.000 1.163 41 T CB -0.547 68.270 68.868 -0.085 0.000 0.865 41 T HN 0.680 nan 8.240 nan 0.000 0.407 42 H N 1.281 120.354 119.070 0.005 0.000 2.278 42 H HA -0.124 4.431 4.556 -0.001 0.000 0.287 42 H C 1.929 177.296 175.328 0.065 0.000 1.107 42 H CA 1.907 58.008 56.048 0.089 0.000 1.192 42 H CB -0.657 29.185 29.762 0.134 0.000 1.346 42 H HN 0.203 nan 8.280 nan 0.000 0.478 43 L N -0.316 120.994 121.223 0.146 0.000 2.450 43 L HA -0.116 4.223 4.340 -0.001 0.000 0.224 43 L C 2.160 178.968 176.870 -0.104 0.000 1.149 43 L CA 0.465 55.321 54.840 0.027 0.000 0.816 43 L CB -0.253 41.831 42.059 0.042 0.000 0.932 43 L HN 0.338 nan 8.230 nan 0.000 0.449 44 L N -0.243 120.918 121.223 -0.104 0.000 2.249 44 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 44 L C 2.282 179.056 176.870 -0.160 0.000 1.090 44 L CA 1.524 56.266 54.840 -0.164 0.000 0.802 44 L CB -0.291 41.730 42.059 -0.063 0.000 0.947 44 L HN -0.037 nan 8.230 nan 0.000 0.453 45 K N -0.718 119.545 120.400 -0.228 0.000 2.098 45 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 45 K C -0.506 175.752 176.600 -0.570 0.000 1.051 45 K CA 1.096 57.127 56.287 -0.425 0.000 0.957 45 K CB -0.107 31.921 32.500 -0.786 0.000 0.738 45 K HN 0.281 nan 8.250 nan 0.000 0.447 46 Y N 0.970 121.173 120.300 -0.163 0.000 2.345 46 Y HA 0.362 4.911 4.550 -0.001 0.000 0.331 46 Y C -0.859 174.969 175.900 -0.121 0.000 0.959 46 Y CA -1.772 56.229 58.100 -0.165 0.000 1.204 46 Y CB 1.339 39.618 38.460 -0.301 0.000 1.135 46 Y HN -0.045 nan 8.280 nan 0.000 0.477 47 D N 1.306 121.736 120.400 0.050 0.000 2.629 47 D HA 0.220 4.860 4.640 -0.001 0.000 0.250 47 D C 0.128 176.437 176.300 0.014 0.000 1.126 47 D CA -0.215 53.789 54.000 0.007 0.000 0.852 47 D CB 2.027 42.805 40.800 -0.037 0.000 1.335 47 D HN 0.497 nan 8.370 nan 0.000 0.518 48 S N 2.737 118.445 115.700 0.014 0.000 2.442 48 S HA -0.022 4.448 4.470 -0.001 0.000 0.236 48 S C 1.754 176.347 174.600 -0.011 0.000 1.007 48 S CA 0.595 58.800 58.200 0.008 0.000 0.965 48 S CB 0.236 63.447 63.200 0.018 0.000 0.773 48 S HN 0.617 nan 8.310 nan 0.000 0.504 49 I N -0.265 120.292 120.570 -0.022 0.000 4.035 49 I HA 0.172 4.342 4.170 -0.001 0.000 0.321 49 I C 1.195 177.278 176.117 -0.057 0.000 1.289 49 I CA 0.508 61.784 61.300 -0.041 0.000 1.236 49 I CB 0.254 38.229 38.000 -0.041 0.000 1.076 49 I HN 0.197 nan 8.210 nan 0.000 0.418 50 L N 0.181 121.373 121.223 -0.052 0.000 2.642 50 L HA 0.431 4.771 4.340 -0.001 0.000 0.233 50 L C 0.820 177.651 176.870 -0.065 0.000 1.077 50 L CA 0.116 54.904 54.840 -0.086 0.000 0.879 50 L CB 0.136 42.151 42.059 -0.074 0.000 1.151 50 L HN 0.284 nan 8.230 nan 0.000 0.495 51 G N 0.731 109.516 108.800 -0.025 0.000 2.722 51 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.686 51 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.686 51 G C -0.074 174.850 174.900 0.039 0.000 1.282 51 G CA -0.582 44.521 45.100 0.004 0.000 0.817 51 G HN -0.032 nan 8.290 nan 0.000 0.605 52 T N 2.226 116.827 114.554 0.079 0.000 2.517 52 T HA 0.046 4.395 4.350 -0.001 0.000 0.229 52 T C 0.621 175.369 174.700 0.080 0.000 1.039 52 T CA 1.070 63.224 62.100 0.090 0.000 1.186 52 T CB -0.135 68.814 68.868 0.135 0.000 1.016 52 T HN 1.139 nan 8.240 nan 0.000 0.475 53 F N 4.489 124.354 119.950 -0.142 0.000 2.571 53 F HA 0.152 4.678 4.527 -0.001 0.000 0.384 53 F C 0.994 176.728 175.800 -0.109 0.000 1.058 53 F CA -1.200 56.727 58.000 -0.122 0.000 1.200 53 F CB 0.139 39.047 39.000 -0.153 0.000 1.077 53 F HN 0.397 nan 8.300 nan 0.000 0.558 54 K N 6.141 126.391 120.400 -0.251 0.000 2.121 54 K HA 0.524 4.843 4.320 -0.001 0.000 0.235 54 K C -0.594 175.668 176.600 -0.563 0.000 1.200 54 K CA 0.075 56.164 56.287 -0.329 0.000 1.115 54 K CB -0.482 31.935 32.500 -0.138 0.000 1.474 54 K HN 0.662 nan 8.250 nan 0.000 0.295 55 A N 1.769 124.228 122.820 -0.601 0.000 2.594 55 A HA 0.104 4.424 4.320 -0.001 0.000 0.301 55 A C -1.661 175.720 177.584 -0.339 0.000 1.022 55 A CA -1.144 50.595 52.037 -0.496 0.000 0.738 55 A CB 0.555 19.122 19.000 -0.723 0.000 1.263 55 A HN 0.463 nan 8.150 nan 0.000 0.409 56 D N 0.986 121.278 120.400 -0.181 0.000 2.402 56 D HA 0.349 4.989 4.640 -0.001 0.000 0.268 56 D C -0.191 176.074 176.300 -0.059 0.000 1.294 56 D CA 1.088 55.032 54.000 -0.095 0.000 0.945 56 D CB 0.524 41.298 40.800 -0.044 0.000 1.112 56 D HN 0.310 nan 8.370 nan 0.000 0.517 57 V N 4.049 123.938 119.914 -0.042 0.000 2.304 57 V HA 0.270 4.389 4.120 -0.001 0.000 0.278 57 V C 0.270 176.402 176.094 0.063 0.000 1.018 57 V CA -0.676 61.646 62.300 0.037 0.000 0.814 57 V CB 1.108 32.936 31.823 0.009 0.000 1.021 57 V HN 0.283 nan 8.190 nan 0.000 0.440 58 K N 3.808 124.276 120.400 0.113 0.000 2.221 58 K HA 0.721 5.040 4.320 -0.001 0.000 0.243 58 K C -0.647 176.050 176.600 0.162 0.000 0.968 58 K CA -0.588 55.763 56.287 0.108 0.000 0.846 58 K CB 1.665 34.209 32.500 0.074 0.000 1.141 58 K HN 0.501 nan 8.250 nan 0.000 0.434 59 I N 1.793 122.442 120.570 0.132 0.000 2.677 59 I HA 0.114 4.284 4.170 -0.001 0.000 0.305 59 I C 0.847 177.027 176.117 0.104 0.000 0.988 59 I CA -0.555 60.833 61.300 0.146 0.000 1.260 59 I CB 0.885 38.956 38.000 0.117 0.000 1.410 59 I HN 0.754 nan 8.210 nan 0.000 0.523 60 D N 2.208 122.628 120.400 0.033 0.000 3.984 60 D HA -0.337 4.302 4.640 -0.001 0.000 0.260 60 D C 0.412 176.737 176.300 0.041 0.000 2.209 60 D CA 1.600 55.617 54.000 0.029 0.000 0.951 60 D CB 0.059 40.869 40.800 0.018 0.000 0.945 60 D HN 0.821 nan 8.370 nan 0.000 1.066 61 N N -0.200 118.522 118.700 0.037 0.000 2.184 61 N HA 0.039 4.778 4.740 -0.001 0.000 0.206 61 N C -0.598 174.942 175.510 0.050 0.000 1.151 61 N CA 0.536 53.612 53.050 0.043 0.000 0.878 61 N CB 0.306 38.812 38.487 0.032 0.000 1.014 61 N HN 0.441 nan 8.380 nan 0.000 0.512 62 E N -1.372 118.857 120.200 0.048 0.000 4.032 62 E HA 0.178 4.528 4.350 -0.001 0.000 0.202 62 E C -1.234 175.384 176.600 0.030 0.000 1.093 62 E CA -0.613 55.817 56.400 0.050 0.000 1.472 62 E CB -0.424 29.297 29.700 0.034 0.000 1.197 62 E HN 0.036 nan 8.360 nan 0.000 0.396 63 T N 0.837 115.414 114.554 0.039 0.000 3.560 63 T HA 0.165 4.514 4.350 -0.001 0.000 0.256 63 T C -0.402 174.275 174.700 -0.038 0.000 0.734 63 T CA -0.796 61.275 62.100 -0.048 0.000 1.407 63 T CB -0.769 68.068 68.868 -0.052 0.000 0.933 63 T HN 0.366 nan 8.240 nan 0.000 0.561 64 F N 0.864 120.818 119.950 0.006 0.000 2.426 64 F HA 0.790 5.316 4.527 -0.001 0.000 0.309 64 F C 0.349 176.158 175.800 0.016 0.000 1.246 64 F CA -0.802 57.208 58.000 0.016 0.000 1.229 64 F CB 0.526 39.540 39.000 0.024 0.000 1.255 64 F HN 0.338 nan 8.300 nan 0.000 0.558 65 S N 0.717 116.566 115.700 0.248 0.000 2.619 65 S HA 0.593 5.062 4.470 -0.001 0.000 0.280 65 S C -1.107 173.630 174.600 0.228 0.000 1.150 65 S CA -0.841 57.418 58.200 0.098 0.000 0.978 65 S CB 0.853 64.071 63.200 0.031 0.000 1.041 65 S HN 0.721 nan 8.310 nan 0.000 0.485 66 I N 2.835 123.523 120.570 0.197 0.000 2.268 66 I HA 0.287 4.457 4.170 -0.001 0.000 0.290 66 I C -0.473 175.696 176.117 0.086 0.000 1.125 66 I CA -0.077 61.317 61.300 0.157 0.000 1.236 66 I CB -0.197 37.920 38.000 0.195 0.000 1.469 66 I HN 0.739 nan 8.210 nan 0.000 0.512 67 D N 4.778 125.204 120.400 0.044 0.000 2.914 67 D HA -0.151 4.489 4.640 -0.001 0.000 0.226 67 D C 0.998 177.326 176.300 0.046 0.000 1.112 67 D CA 1.380 55.404 54.000 0.040 0.000 0.778 67 D CB -1.063 39.783 40.800 0.078 0.000 1.095 67 D HN 0.967 nan 8.370 nan 0.000 0.436 68 G N -0.504 108.319 108.800 0.039 0.000 2.420 68 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.221 68 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.221 68 G C 0.276 175.184 174.900 0.014 0.000 1.117 68 G CA 0.214 45.328 45.100 0.024 0.000 0.657 68 G HN 0.423 nan 8.290 nan 0.000 0.512 69 K N 2.604 123.020 120.400 0.027 0.000 2.395 69 K HA 0.382 4.701 4.320 -0.001 0.000 0.283 69 K C -2.397 174.176 176.600 -0.044 0.000 1.068 69 K CA -0.961 55.329 56.287 0.006 0.000 1.039 69 K CB 0.775 33.301 32.500 0.042 0.000 0.924 69 K HN 0.241 nan 8.250 nan 0.000 0.468 70 P HA 0.198 nan 4.420 nan 0.000 0.274 70 P C -0.514 176.622 177.300 -0.274 0.000 1.237 70 P CA -0.193 62.803 63.100 -0.173 0.000 0.793 70 P CB 0.723 32.352 31.700 -0.119 0.000 0.977 71 I N 0.714 120.984 120.570 -0.500 0.000 2.563 71 I HA 0.237 4.406 4.170 -0.001 0.000 0.285 71 I C -0.128 175.683 176.117 -0.510 0.000 1.123 71 I CA -0.985 59.968 61.300 -0.578 0.000 1.059 71 I CB 1.906 39.332 38.000 -0.957 0.000 1.229 71 I HN 0.117 nan 8.210 nan 0.000 0.442 72 K N 4.171 124.429 120.400 -0.237 0.000 2.326 72 K HA 0.510 4.829 4.320 -0.001 0.000 0.275 72 K C -0.962 175.599 176.600 -0.065 0.000 1.018 72 K CA 0.027 56.243 56.287 -0.117 0.000 0.962 72 K CB 1.052 33.526 32.500 -0.044 0.000 0.953 72 K HN 0.331 nan 8.250 nan 0.000 0.475 73 V N 4.975 124.888 119.914 -0.001 0.000 2.525 73 V HA 0.394 4.514 4.120 -0.001 0.000 0.299 73 V C -0.689 175.441 176.094 0.059 0.000 1.034 73 V CA -0.807 61.524 62.300 0.051 0.000 0.863 73 V CB 1.750 33.639 31.823 0.111 0.000 0.999 73 V HN 0.553 nan 8.190 nan 0.000 0.423 74 V N 2.947 122.903 119.914 0.070 0.000 3.166 74 V HA 0.824 4.943 4.120 -0.001 0.000 0.317 74 V C -0.111 176.013 176.094 0.051 0.000 1.136 74 V CA -0.701 61.629 62.300 0.050 0.000 1.035 74 V CB 2.216 34.058 31.823 0.031 0.000 1.110 74 V HN 0.804 nan 8.190 nan 0.000 0.450 75 S N 2.008 117.725 115.700 0.028 0.000 2.626 75 S HA 0.583 5.053 4.470 -0.001 0.000 0.275 75 S C -1.475 173.133 174.600 0.014 0.000 1.175 75 S CA -0.502 57.719 58.200 0.036 0.000 0.982 75 S CB 0.700 63.928 63.200 0.047 0.000 1.093 75 S HN 0.858 nan 8.310 nan 0.000 0.472 76 N N 2.653 121.362 118.700 0.016 0.000 2.864 76 N HA 0.235 4.975 4.740 -0.001 0.000 0.247 76 N C 0.376 175.908 175.510 0.036 0.000 1.071 76 N CA -0.457 52.596 53.050 0.005 0.000 1.056 76 N CB 1.388 39.850 38.487 -0.041 0.000 1.661 76 N HN 0.678 nan 8.380 nan 0.000 0.570 77 R N 0.178 120.710 120.500 0.053 0.000 2.152 77 R HA -0.046 4.293 4.340 -0.001 0.000 0.232 77 R C -0.110 176.279 176.300 0.148 0.000 1.117 77 R CA 0.747 56.910 56.100 0.104 0.000 0.981 77 R CB 0.128 30.475 30.300 0.077 0.000 0.870 77 R HN 0.405 nan 8.270 nan 0.000 0.451 78 D N 0.465 120.890 120.400 0.043 0.000 2.479 78 D HA 0.124 4.763 4.640 -0.001 0.000 0.218 78 D C -1.842 174.374 176.300 -0.140 0.000 1.131 78 D CA -2.345 51.638 54.000 -0.029 0.000 0.916 78 D CB 1.419 42.191 40.800 -0.046 0.000 1.022 78 D HN -0.150 nan 8.370 nan 0.000 0.515 79 P HA -0.210 nan 4.420 nan 0.000 0.219 79 P C 1.700 178.784 177.300 -0.359 0.000 1.153 79 P CA 1.037 63.913 63.100 -0.374 0.000 0.865 79 P CB 0.236 31.489 31.700 -0.745 0.000 0.788 80 L N -1.014 120.041 121.223 -0.281 0.000 2.129 80 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 80 L C 2.021 178.779 176.870 -0.186 0.000 1.087 80 L CA 1.668 56.385 54.840 -0.205 0.000 0.757 80 L CB -0.903 41.065 42.059 -0.151 0.000 0.896 80 L HN 0.060 nan 8.230 nan 0.000 0.434 81 K N 0.019 120.307 120.400 -0.187 0.000 2.459 81 K HA 0.131 4.450 4.320 -0.001 0.000 0.193 81 K C 0.476 176.941 176.600 -0.224 0.000 1.030 81 K CA 0.016 56.207 56.287 -0.159 0.000 1.026 81 K CB 0.049 32.480 32.500 -0.115 0.000 0.809 81 K HN 0.252 nan 8.250 nan 0.000 0.504 82 L N 2.234 123.228 121.223 -0.382 0.000 2.456 82 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 82 L C -1.831 174.782 176.870 -0.429 0.000 1.189 82 L CA -1.536 52.926 54.840 -0.629 0.000 0.846 82 L CB 0.291 41.516 42.059 -1.390 0.000 1.111 82 L HN -0.196 nan 8.230 nan 0.000 0.475 83 P HA -0.002 nan 4.420 nan 0.000 0.249 83 P C 0.633 178.106 177.300 0.287 0.000 1.593 83 P CA 0.231 63.346 63.100 0.025 0.000 0.896 83 P CB -0.042 31.689 31.700 0.053 0.000 1.581 84 W N 0.694 122.013 121.300 0.031 0.000 2.318 84 W HA -0.261 4.398 4.660 -0.001 0.000 0.313 84 W C 2.302 178.837 176.519 0.026 0.000 1.221 84 W CA 0.497 57.861 57.345 0.030 0.000 1.266 84 W CB -0.577 28.914 29.460 0.052 0.000 1.150 84 W HN 0.082 nan 8.180 nan 0.000 0.496 85 A N 0.230 123.220 122.820 0.283 0.000 1.855 85 A HA -0.254 4.066 4.320 -0.001 0.000 0.215 85 A C 1.790 179.447 177.584 0.122 0.000 1.191 85 A CA 1.870 54.005 52.037 0.163 0.000 0.613 85 A CB -1.151 17.919 19.000 0.116 0.000 0.829 85 A HN 0.368 nan 8.150 nan 0.000 0.442 86 E N -0.194 120.072 120.200 0.111 0.000 2.086 86 E HA -0.224 4.125 4.350 -0.001 0.000 0.200 86 E C 1.845 178.493 176.600 0.080 0.000 1.012 86 E CA 1.642 58.090 56.400 0.080 0.000 0.812 86 E CB -0.226 29.514 29.700 0.066 0.000 0.743 86 E HN 0.636 nan 8.360 nan 0.000 0.453 87 L N -0.915 120.375 121.223 0.113 0.000 2.313 87 L HA 0.110 4.450 4.340 -0.001 0.000 0.214 87 L C 1.349 178.250 176.870 0.053 0.000 1.119 87 L CA 0.444 55.334 54.840 0.083 0.000 0.809 87 L CB -0.043 42.084 42.059 0.112 0.000 0.933 87 L HN 0.389 nan 8.230 nan 0.000 0.449 88 G N 1.389 110.234 108.800 0.074 0.000 2.341 88 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.278 88 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.278 88 G C -0.023 174.878 174.900 0.001 0.000 1.111 88 G CA -0.569 44.559 45.100 0.048 0.000 0.982 88 G HN 0.077 nan 8.290 nan 0.000 0.502 89 I N 0.803 121.359 120.570 -0.023 0.000 2.533 89 I HA 0.136 4.306 4.170 -0.001 0.000 0.284 89 I C 0.983 177.029 176.117 -0.118 0.000 1.109 89 I CA -0.134 61.065 61.300 -0.167 0.000 1.412 89 I CB 0.877 38.612 38.000 -0.442 0.000 1.396 89 I HN 0.217 nan 8.210 nan 0.000 0.543 90 D N 5.888 126.205 120.400 -0.139 0.000 2.259 90 D HA 0.220 4.860 4.640 -0.001 0.000 0.216 90 D C 0.619 176.895 176.300 -0.040 0.000 0.961 90 D CA 1.169 55.131 54.000 -0.063 0.000 0.878 90 D CB 1.016 41.637 40.800 -0.298 0.000 1.009 90 D HN 0.360 nan 8.370 nan 0.000 0.490 91 I N 0.955 121.425 120.570 -0.167 0.000 2.647 91 I HA 0.253 4.423 4.170 -0.001 0.000 0.295 91 I C -0.919 175.026 176.117 -0.287 0.000 1.078 91 I CA -0.827 60.383 61.300 -0.149 0.000 1.048 91 I CB 3.232 41.161 38.000 -0.118 0.000 1.239 91 I HN -0.386 nan 8.210 nan 0.000 0.421 92 V N 6.108 125.850 119.914 -0.286 0.000 2.483 92 V HA 0.372 4.491 4.120 -0.001 0.000 0.297 92 V C -0.119 175.796 176.094 -0.299 0.000 1.027 92 V CA -0.589 61.466 62.300 -0.408 0.000 0.855 92 V CB 2.125 33.618 31.823 -0.550 0.000 0.995 92 V HN 0.382 nan 8.190 nan 0.000 0.424 93 I N 3.872 124.239 120.570 -0.338 0.000 2.256 93 I HA 0.277 4.447 4.170 -0.001 0.000 0.294 93 I C 0.728 176.736 176.117 -0.183 0.000 1.127 93 I CA -0.279 60.816 61.300 -0.341 0.000 1.247 93 I CB 0.409 37.996 38.000 -0.688 0.000 1.460 93 I HN 0.587 nan 8.210 nan 0.000 0.511 94 E N 5.116 125.274 120.200 -0.070 0.000 1.881 94 E HA 0.217 4.566 4.350 -0.001 0.000 0.264 94 E C 0.677 177.320 176.600 0.071 0.000 1.243 94 E CA -0.056 56.391 56.400 0.078 0.000 0.965 94 E CB 0.584 30.405 29.700 0.201 0.000 1.055 94 E HN 0.678 nan 8.360 nan 0.000 0.412 95 G N 2.408 111.240 108.800 0.055 0.000 4.829 95 G HA2 0.122 4.081 3.960 -0.001 0.000 0.320 95 G HA3 0.122 4.081 3.960 -0.001 0.000 0.320 95 G C 0.870 175.794 174.900 0.040 0.000 1.445 95 G CA 0.013 45.141 45.100 0.046 0.000 1.151 95 G HN 0.438 nan 8.290 nan 0.000 0.572 96 T N -3.647 110.916 114.554 0.015 0.000 2.964 96 T HA 0.354 4.704 4.350 -0.001 0.000 0.250 96 T C 1.829 176.460 174.700 -0.116 0.000 0.982 96 T CA 1.046 63.113 62.100 -0.055 0.000 0.959 96 T CB 0.328 69.121 68.868 -0.126 0.000 1.141 96 T HN 1.421 nan 8.240 nan 0.000 0.494 97 G N 0.656 109.397 108.800 -0.099 0.000 2.143 97 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.249 97 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.249 97 G C 0.670 175.461 174.900 -0.182 0.000 0.981 97 G CA 0.401 45.426 45.100 -0.125 0.000 0.665 97 G HN 0.783 nan 8.290 nan 0.000 0.528 98 V N -1.237 118.521 119.914 -0.259 0.000 2.840 98 V HA 0.409 4.529 4.120 -0.001 0.000 0.234 98 V C 1.109 177.083 176.094 -0.200 0.000 1.159 98 V CA 0.650 62.740 62.300 -0.350 0.000 1.194 98 V CB -0.431 30.981 31.823 -0.684 0.000 0.971 98 V HN 0.150 nan 8.190 nan 0.000 0.494 99 F N 3.120 123.083 119.950 0.022 0.000 2.566 99 F HA 0.429 4.956 4.527 -0.001 0.000 0.349 99 F C 0.795 176.620 175.800 0.042 0.000 1.245 99 F CA -0.876 57.142 58.000 0.030 0.000 1.169 99 F CB -0.023 39.005 39.000 0.046 0.000 1.470 99 F HN 0.037 nan 8.300 nan 0.000 0.634 100 V N -1.847 118.173 119.914 0.177 0.000 3.252 100 V HA 0.321 4.441 4.120 -0.001 0.000 0.320 100 V C -0.410 175.738 176.094 0.090 0.000 1.459 100 V CA -0.490 61.877 62.300 0.111 0.000 1.095 100 V CB -0.564 31.293 31.823 0.057 0.000 0.997 100 V HN 0.393 nan 8.190 nan 0.000 0.469 101 D N -0.398 120.064 120.400 0.103 0.000 2.374 101 D HA 0.618 5.258 4.640 -0.001 0.000 0.239 101 D C 1.425 177.763 176.300 0.064 0.000 0.991 101 D CA 0.071 54.113 54.000 0.070 0.000 0.960 101 D CB 1.366 42.203 40.800 0.062 0.000 1.284 101 D HN 0.008 nan 8.370 nan 0.000 0.512 102 G N 0.017 108.843 108.800 0.044 0.000 2.545 102 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 102 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 102 G C -0.819 174.095 174.900 0.023 0.000 1.218 102 G CA 0.943 46.065 45.100 0.035 0.000 0.787 102 G HN 0.512 nan 8.290 nan 0.000 0.571 103 P HA -0.121 nan 4.420 nan 0.000 0.215 103 P C 2.102 179.376 177.300 -0.042 0.000 1.163 103 P CA 1.967 65.062 63.100 -0.010 0.000 0.894 103 P CB -0.503 31.197 31.700 -0.000 0.000 0.791 104 G N 0.045 108.837 108.800 -0.013 0.000 2.705 104 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.214 104 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.214 104 G C 1.695 176.501 174.900 -0.158 0.000 1.321 104 G CA 1.337 46.397 45.100 -0.067 0.000 0.826 104 G HN 0.325 nan 8.290 nan 0.000 0.595 105 A N 0.488 123.331 122.820 0.037 0.000 2.054 105 A HA -0.032 4.287 4.320 -0.001 0.000 0.223 105 A C 2.583 180.204 177.584 0.062 0.000 1.169 105 A CA 2.460 54.563 52.037 0.112 0.000 0.655 105 A CB -1.092 18.012 19.000 0.173 0.000 0.812 105 A HN 0.831 nan 8.150 nan 0.000 0.462 106 G N -0.871 107.930 108.800 0.003 0.000 2.534 106 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.217 106 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.217 106 G C 1.466 176.342 174.900 -0.040 0.000 1.128 106 G CA 0.770 45.879 45.100 0.014 0.000 0.784 106 G HN 0.628 nan 8.290 nan 0.000 0.542 107 K N -0.048 120.240 120.400 -0.188 0.000 2.218 107 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 107 K C 1.988 178.471 176.600 -0.196 0.000 1.046 107 K CA 0.964 57.090 56.287 -0.269 0.000 0.933 107 K CB -0.196 32.000 32.500 -0.506 0.000 0.728 107 K HN 0.343 nan 8.250 nan 0.000 0.454 108 H N 0.631 119.705 119.070 0.008 0.000 2.428 108 H HA -0.028 4.528 4.556 -0.001 0.000 0.296 108 H C 2.103 177.574 175.328 0.238 0.000 1.062 108 H CA 0.920 57.096 56.048 0.213 0.000 1.350 108 H CB 0.113 30.065 29.762 0.317 0.000 1.403 108 H HN 0.116 nan 8.280 nan 0.000 0.533 109 I N 0.910 121.620 120.570 0.234 0.000 2.202 109 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 109 I C 2.185 178.375 176.117 0.122 0.000 1.091 109 I CA 0.941 62.340 61.300 0.165 0.000 1.368 109 I CB -1.262 36.799 38.000 0.103 0.000 1.058 109 I HN 0.214 nan 8.210 nan 0.000 0.410 110 Q N 0.947 120.785 119.800 0.065 0.000 2.181 110 Q HA -0.146 4.194 4.340 -0.001 0.000 0.205 110 Q C 2.321 178.342 176.000 0.035 0.000 0.980 110 Q CA 1.837 57.655 55.803 0.026 0.000 0.862 110 Q CB -0.272 28.451 28.738 -0.024 0.000 0.905 110 Q HN 0.587 nan 8.270 nan 0.000 0.429 111 A N -0.076 122.779 122.820 0.058 0.000 2.066 111 A HA 0.164 4.483 4.320 -0.001 0.000 0.218 111 A C 1.551 179.222 177.584 0.145 0.000 1.157 111 A CA 1.210 53.271 52.037 0.040 0.000 0.670 111 A CB -0.039 18.915 19.000 -0.077 0.000 0.804 111 A HN 0.488 nan 8.150 nan 0.000 0.453 112 G N -2.854 106.068 108.800 0.204 0.000 2.174 112 G HA2 0.296 4.256 3.960 -0.001 0.000 0.140 112 G HA3 0.296 4.256 3.960 -0.001 0.000 0.140 112 G C 0.183 175.220 174.900 0.229 0.000 1.031 112 G CA 0.024 45.242 45.100 0.197 0.000 0.728 112 G HN 1.284 nan 8.290 nan 0.000 0.496 113 A N 0.226 123.209 122.820 0.273 0.000 2.322 113 A HA 0.760 5.080 4.320 -0.001 0.000 0.269 113 A C 1.348 179.009 177.584 0.129 0.000 1.094 113 A CA 0.216 52.348 52.037 0.159 0.000 0.807 113 A CB 0.710 19.802 19.000 0.155 0.000 1.047 113 A HN 0.093 nan 8.150 nan 0.000 0.487 114 K N 0.908 121.380 120.400 0.120 0.000 2.078 114 K HA 0.141 4.460 4.320 -0.001 0.000 0.203 114 K C 0.158 176.843 176.600 0.142 0.000 1.043 114 K CA 1.220 57.604 56.287 0.162 0.000 0.960 114 K CB -0.159 32.542 32.500 0.335 0.000 0.761 114 K HN 0.648 nan 8.250 nan 0.000 0.448 115 K N 0.687 121.184 120.400 0.162 0.000 2.426 115 K HA 0.464 4.783 4.320 -0.001 0.000 0.251 115 K C -1.330 175.308 176.600 0.063 0.000 0.941 115 K CA -0.598 55.770 56.287 0.135 0.000 0.808 115 K CB 3.074 35.707 32.500 0.222 0.000 1.265 115 K HN -0.256 nan 8.250 nan 0.000 0.432 116 V N 4.058 124.011 119.914 0.065 0.000 2.487 116 V HA 0.451 4.571 4.120 -0.001 0.000 0.298 116 V C -0.617 175.494 176.094 0.029 0.000 1.028 116 V CA -0.749 61.572 62.300 0.035 0.000 0.860 116 V CB 1.555 33.442 31.823 0.106 0.000 0.991 116 V HN 0.616 nan 8.190 nan 0.000 0.427 117 I N 5.896 126.453 120.570 -0.021 0.000 2.362 117 I HA 0.461 4.631 4.170 -0.001 0.000 0.289 117 I C -0.327 175.789 176.117 -0.002 0.000 0.994 117 I CA -0.377 60.909 61.300 -0.022 0.000 1.158 117 I CB 1.620 39.573 38.000 -0.078 0.000 1.315 117 I HN 0.412 nan 8.210 nan 0.000 0.451 118 I N 5.430 126.027 120.570 0.044 0.000 2.395 118 I HA 0.104 4.273 4.170 -0.001 0.000 0.289 118 I C 0.889 177.063 176.117 0.095 0.000 1.023 118 I CA -0.232 61.112 61.300 0.074 0.000 1.350 118 I CB 1.498 39.552 38.000 0.089 0.000 1.409 118 I HN 0.602 nan 8.210 nan 0.000 0.507 119 T N 3.160 117.783 114.554 0.116 0.000 3.591 119 T HA 0.685 5.034 4.350 -0.001 0.000 0.232 119 T C -0.067 174.766 174.700 0.222 0.000 1.116 119 T CA -0.480 61.775 62.100 0.258 0.000 1.063 119 T CB -0.299 68.717 68.868 0.248 0.000 1.227 119 T HN 0.771 nan 8.240 nan 0.000 0.685 120 A N 1.320 124.245 122.820 0.176 0.000 2.452 120 A HA 0.687 5.006 4.320 -0.001 0.000 0.294 120 A C -3.056 174.567 177.584 0.065 0.000 1.010 120 A CA -1.371 50.703 52.037 0.062 0.000 0.613 120 A CB 0.052 19.055 19.000 0.006 0.000 1.363 120 A HN 0.266 nan 8.150 nan 0.000 0.463 121 P HA 0.335 nan 4.420 nan 0.000 0.341 121 P C 0.099 177.413 177.300 0.024 0.000 1.407 121 P CA 0.456 63.570 63.100 0.024 0.000 0.837 121 P CB 0.370 32.075 31.700 0.007 0.000 2.024 122 K N -1.045 119.373 120.400 0.029 0.000 2.734 122 K HA 0.235 4.555 4.320 -0.001 0.000 0.200 122 K C 0.125 176.739 176.600 0.022 0.000 1.120 122 K CA 0.147 56.450 56.287 0.027 0.000 1.067 122 K CB 0.029 32.550 32.500 0.034 0.000 0.771 122 K HN 0.334 nan 8.250 nan 0.000 0.481 123 S N -1.560 114.142 115.700 0.004 0.000 2.546 123 S HA -0.046 4.424 4.470 -0.001 0.000 0.282 123 S C 0.871 175.466 174.600 -0.007 0.000 1.074 123 S CA -0.128 58.069 58.200 -0.004 0.000 1.254 123 S CB -0.056 63.143 63.200 -0.002 0.000 1.103 123 S HN 0.364 nan 8.310 nan 0.000 0.589 124 D N 1.909 122.309 120.400 -0.000 0.000 2.349 124 D HA 0.143 4.783 4.640 -0.001 0.000 0.224 124 D C 0.436 176.737 176.300 0.002 0.000 1.029 124 D CA -0.028 53.973 54.000 0.002 0.000 0.879 124 D CB -0.004 40.801 40.800 0.009 0.000 0.906 124 D HN 0.461 nan 8.370 nan 0.000 0.528 125 I N 1.560 122.127 120.570 -0.005 0.000 2.336 125 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 125 I C -2.325 173.754 176.117 -0.064 0.000 0.991 125 I CA -2.263 59.031 61.300 -0.010 0.000 1.227 125 I CB 1.530 39.534 38.000 0.007 0.000 1.366 125 I HN -0.363 nan 8.210 nan 0.000 0.466 126 P HA 0.149 nan 4.420 nan 0.000 0.271 126 P C -0.931 176.101 177.300 -0.447 0.000 1.216 126 P CA -0.181 62.730 63.100 -0.315 0.000 0.771 126 P CB 0.526 32.016 31.700 -0.350 0.000 0.864 127 T N 2.958 117.234 114.554 -0.464 0.000 2.772 127 T HA 0.437 4.787 4.350 -0.001 0.000 0.288 127 T C -0.559 173.905 174.700 -0.393 0.000 0.994 127 T CA -0.286 61.627 62.100 -0.312 0.000 0.951 127 T CB 0.049 68.835 68.868 -0.137 0.000 0.933 127 T HN 0.139 nan 8.240 nan 0.000 0.447 128 Y N 1.046 121.360 120.300 0.023 0.000 2.528 128 Y HA 0.654 5.204 4.550 -0.001 0.000 0.335 128 Y C 0.039 175.942 175.900 0.005 0.000 1.093 128 Y CA -1.570 56.539 58.100 0.016 0.000 1.134 128 Y CB 1.698 40.160 38.460 0.004 0.000 1.253 128 Y HN 0.330 nan 8.280 nan 0.000 0.478 129 V N 2.400 122.428 119.914 0.189 0.000 2.629 129 V HA 0.138 4.257 4.120 -0.001 0.000 0.263 129 V C -0.809 175.326 176.094 0.068 0.000 0.959 129 V CA -1.084 61.273 62.300 0.095 0.000 0.869 129 V CB 0.759 32.622 31.823 0.066 0.000 1.060 129 V HN 0.630 nan 8.190 nan 0.000 0.474 130 V N 3.757 123.694 119.914 0.037 0.000 2.839 130 V HA 0.208 4.327 4.120 -0.001 0.000 0.296 130 V C 1.709 177.818 176.094 0.025 0.000 1.239 130 V CA 2.115 64.422 62.300 0.011 0.000 1.349 130 V CB -0.413 31.396 31.823 -0.024 0.000 0.852 130 V HN 1.316 nan 8.190 nan 0.000 0.504 131 G N 2.628 111.444 108.800 0.028 0.000 2.345 131 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.218 131 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.218 131 G C 0.426 175.354 174.900 0.048 0.000 1.058 131 G CA 0.302 45.427 45.100 0.041 0.000 0.632 131 G HN 0.708 nan 8.290 nan 0.000 0.508 132 V N 1.801 121.745 119.914 0.050 0.000 2.523 132 V HA 0.217 4.337 4.120 -0.001 0.000 0.226 132 V C 1.438 177.569 176.094 0.062 0.000 1.107 132 V CA 1.777 64.108 62.300 0.052 0.000 1.121 132 V CB -0.249 31.602 31.823 0.046 0.000 0.753 132 V HN 0.752 nan 8.190 nan 0.000 0.497 133 N N 0.490 119.245 118.700 0.091 0.000 2.660 133 N HA 0.094 4.834 4.740 -0.001 0.000 0.316 133 N C 0.894 176.487 175.510 0.138 0.000 1.774 133 N CA -0.022 53.099 53.050 0.118 0.000 0.946 133 N CB 0.519 39.096 38.487 0.150 0.000 1.322 133 N HN 0.594 nan 8.380 nan 0.000 0.492 134 E N 1.159 121.392 120.200 0.055 0.000 2.158 134 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 134 E C 1.555 178.110 176.600 -0.075 0.000 0.982 134 E CA 0.773 57.150 56.400 -0.039 0.000 0.823 134 E CB -0.023 29.654 29.700 -0.039 0.000 0.766 134 E HN 0.271 nan 8.360 nan 0.000 0.468 135 K N 1.768 122.162 120.400 -0.012 0.000 2.074 135 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 135 K C 1.251 177.840 176.600 -0.018 0.000 1.048 135 K CA 1.984 58.265 56.287 -0.010 0.000 0.926 135 K CB -0.481 32.024 32.500 0.007 0.000 0.713 135 K HN -0.001 nan 8.250 nan 0.000 0.444 136 D N -0.959 119.460 120.400 0.033 0.000 2.421 136 D HA -0.178 4.462 4.640 -0.001 0.000 0.223 136 D C -0.261 176.075 176.300 0.061 0.000 0.979 136 D CA 0.845 54.907 54.000 0.104 0.000 0.959 136 D CB -0.325 40.639 40.800 0.273 0.000 0.874 136 D HN 0.355 nan 8.370 nan 0.000 0.513 137 Y N -0.026 120.101 120.300 -0.289 0.000 2.328 137 Y HA 0.533 5.082 4.550 -0.001 0.000 0.337 137 Y C 0.669 176.472 175.900 -0.163 0.000 1.008 137 Y CA -0.367 57.513 58.100 -0.366 0.000 1.129 137 Y CB 1.168 39.131 38.460 -0.829 0.000 1.185 137 Y HN -0.109 nan 8.280 nan 0.000 0.476 138 G N 2.463 110.631 108.800 -1.053 0.000 3.198 138 G HA2 0.164 4.124 3.960 -0.001 0.000 0.166 138 G HA3 0.164 4.124 3.960 -0.001 0.000 0.166 138 G C -0.193 174.210 174.900 -0.828 0.000 1.134 138 G CA 0.094 44.724 45.100 -0.783 0.000 0.941 138 G HN 0.487 nan 8.290 nan 0.000 0.639 139 D N -1.378 118.904 120.400 -0.197 0.000 2.771 139 D HA -0.183 4.457 4.640 -0.001 0.000 0.183 139 D C 0.989 177.233 176.300 -0.094 0.000 1.231 139 D CA 1.708 55.626 54.000 -0.136 0.000 1.049 139 D CB -0.782 39.942 40.800 -0.128 0.000 1.045 139 D HN 0.247 nan 8.370 nan 0.000 0.419 140 V N 1.321 121.163 119.914 -0.120 0.000 2.338 140 V HA 0.529 4.649 4.120 -0.001 0.000 0.255 140 V C 0.691 176.815 176.094 0.049 0.000 1.082 140 V CA 0.056 62.327 62.300 -0.049 0.000 0.951 140 V CB 0.284 32.059 31.823 -0.079 0.000 1.102 140 V HN 0.506 nan 8.190 nan 0.000 0.489 141 A N 5.131 127.985 122.820 0.057 0.000 2.410 141 A HA -0.167 4.153 4.320 -0.001 0.000 0.677 141 A C 0.738 178.406 177.584 0.139 0.000 0.182 141 A CA 0.537 52.632 52.037 0.097 0.000 0.178 141 A CB -0.480 18.595 19.000 0.124 0.000 3.914 141 A HN 0.806 nan 8.150 nan 0.000 0.540 142 N N 0.331 119.092 118.700 0.102 0.000 2.279 142 N HA 0.349 5.088 4.740 -0.001 0.000 0.226 142 N C -0.475 175.103 175.510 0.115 0.000 1.126 142 N CA 0.525 53.640 53.050 0.109 0.000 0.846 142 N CB 0.157 38.683 38.487 0.065 0.000 1.050 142 N HN 0.635 nan 8.380 nan 0.000 0.502 143 I N 1.912 122.555 120.570 0.120 0.000 2.534 143 I HA 0.361 4.531 4.170 -0.001 0.000 0.286 143 I C -0.666 175.515 176.117 0.106 0.000 1.094 143 I CA -0.674 60.687 61.300 0.102 0.000 1.055 143 I CB 1.715 39.766 38.000 0.085 0.000 1.225 143 I HN -0.150 nan 8.210 nan 0.000 0.435 144 I N 2.100 122.729 120.570 0.098 0.000 3.002 144 I HA 0.728 4.898 4.170 -0.001 0.000 0.310 144 I C -0.532 175.621 176.117 0.059 0.000 1.087 144 I CA -0.722 60.635 61.300 0.096 0.000 1.017 144 I CB 2.302 40.421 38.000 0.198 0.000 1.226 144 I HN 0.438 nan 8.210 nan 0.000 0.443 145 S N 2.119 117.837 115.700 0.031 0.000 2.519 145 S HA 0.320 4.789 4.470 -0.001 0.000 0.309 145 S C -0.029 174.609 174.600 0.065 0.000 1.100 145 S CA -0.664 57.563 58.200 0.045 0.000 1.059 145 S CB 1.112 64.328 63.200 0.026 0.000 1.008 145 S HN 0.732 nan 8.310 nan 0.000 0.478 146 N N 3.575 122.332 118.700 0.096 0.000 2.416 146 N HA 0.253 4.992 4.740 -0.001 0.000 0.215 146 N C 0.890 176.517 175.510 0.194 0.000 1.208 146 N CA 0.803 53.904 53.050 0.085 0.000 0.834 146 N CB -0.780 37.662 38.487 -0.075 0.000 1.072 146 N HN 0.987 nan 8.380 nan 0.000 0.472 147 A N -0.401 122.514 122.820 0.159 0.000 5.823 147 A HA -0.232 4.088 4.320 -0.001 0.000 0.273 147 A C 0.290 177.990 177.584 0.193 0.000 2.094 147 A CA 0.848 52.971 52.037 0.144 0.000 0.713 147 A CB -1.915 17.152 19.000 0.110 0.000 1.132 147 A HN 0.489 nan 8.150 nan 0.000 0.363 148 S N -2.087 113.683 115.700 0.116 0.000 2.664 148 S HA 0.479 4.948 4.470 -0.001 0.000 0.304 148 S C 1.420 176.031 174.600 0.019 0.000 1.099 148 S CA 0.262 58.454 58.200 -0.014 0.000 1.003 148 S CB 1.094 64.269 63.200 -0.042 0.000 1.092 148 S HN 2.113 nan 8.310 nan 0.000 0.525 149 C N 1.386 120.593 119.300 -0.155 0.000 2.429 149 C HA 0.035 4.495 4.460 -0.001 0.000 0.277 149 C C 2.455 177.567 174.990 0.203 0.000 1.262 149 C CA 1.318 60.387 59.018 0.085 0.000 1.733 149 C CB -2.182 25.612 27.740 0.090 0.000 2.010 149 C HN 0.878 nan 8.230 nan 0.000 0.483 150 T N 1.192 115.788 114.554 0.071 0.000 2.701 150 T HA -0.119 4.231 4.350 -0.001 0.000 0.263 150 T C 1.911 176.511 174.700 -0.166 0.000 1.040 150 T CA 2.305 64.340 62.100 -0.110 0.000 1.147 150 T CB -0.859 67.949 68.868 -0.101 0.000 0.865 150 T HN 0.623 nan 8.240 nan 0.000 0.426 151 T N 1.827 116.332 114.554 -0.081 0.000 2.803 151 T HA -0.120 4.230 4.350 -0.001 0.000 0.269 151 T C 1.869 176.539 174.700 -0.051 0.000 1.052 151 T CA 1.297 63.353 62.100 -0.073 0.000 1.136 151 T CB -0.483 68.367 68.868 -0.031 0.000 0.864 151 T HN 0.427 nan 8.240 nan 0.000 0.467 152 N N -0.655 118.061 118.700 0.027 0.000 2.494 152 N HA -0.028 4.712 4.740 -0.001 0.000 0.182 152 N C 1.834 177.354 175.510 0.017 0.000 1.076 152 N CA 0.517 53.608 53.050 0.069 0.000 0.908 152 N CB -0.056 38.555 38.487 0.206 0.000 0.967 152 N HN 0.422 nan 8.380 nan 0.000 0.449 153 C N -1.064 118.174 119.300 -0.104 0.000 2.558 153 C HA 0.293 4.753 4.460 -0.001 0.000 0.288 153 C C 2.058 176.962 174.990 -0.143 0.000 1.338 153 C CA -0.313 58.600 59.018 -0.175 0.000 1.760 153 C CB -0.968 26.351 27.740 -0.702 0.000 2.159 153 C HN 0.389 nan 8.230 nan 0.000 0.518 154 L N 2.334 123.401 121.223 -0.259 0.000 2.013 154 L HA 0.312 4.651 4.340 -0.001 0.000 0.204 154 L C 2.832 179.387 176.870 -0.526 0.000 1.081 154 L CA 2.462 57.019 54.840 -0.471 0.000 0.751 154 L CB -1.448 40.398 42.059 -0.354 0.000 0.901 154 L HN 0.365 nan 8.230 nan 0.000 0.440 155 A N 0.353 123.005 122.820 -0.281 0.000 1.887 155 A HA -0.323 3.996 4.320 -0.001 0.000 0.225 155 A C 0.062 177.546 177.584 -0.166 0.000 1.464 155 A CA 3.079 55.002 52.037 -0.189 0.000 0.717 155 A CB -2.509 16.442 19.000 -0.082 0.000 0.848 155 A HN 0.434 nan 8.150 nan 0.000 0.477 156 P HA -0.235 nan 4.420 nan 0.000 0.214 156 P C 1.489 178.835 177.300 0.077 0.000 1.164 156 P CA 2.127 65.242 63.100 0.026 0.000 0.942 156 P CB -0.361 31.389 31.700 0.084 0.000 0.791 157 F N -1.892 118.077 119.950 0.032 0.000 2.661 157 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 157 F C 1.432 177.332 175.800 0.166 0.000 1.137 157 F CA 0.400 58.463 58.000 0.106 0.000 1.454 157 F CB -1.516 37.405 39.000 -0.132 0.000 1.103 157 F HN -0.264 nan 8.300 nan 0.000 0.577 158 V N 0.974 120.617 119.914 -0.452 0.000 2.453 158 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 158 V C 2.619 178.678 176.094 -0.059 0.000 1.048 158 V CA 1.968 64.073 62.300 -0.324 0.000 1.049 158 V CB -0.701 30.894 31.823 -0.380 0.000 0.672 158 V HN 0.397 nan 8.190 nan 0.000 0.457 159 K N 0.531 120.912 120.400 -0.031 0.000 1.965 159 K HA -0.186 4.134 4.320 -0.001 0.000 0.218 159 K C 2.065 178.703 176.600 0.065 0.000 1.048 159 K CA 2.207 58.505 56.287 0.019 0.000 0.960 159 K CB -0.490 32.028 32.500 0.030 0.000 0.732 159 K HN 0.226 nan 8.250 nan 0.000 0.444 160 V N 2.018 122.008 119.914 0.126 0.000 2.418 160 V HA -0.326 3.793 4.120 -0.001 0.000 0.258 160 V C 2.372 178.505 176.094 0.064 0.000 1.088 160 V CA 1.928 64.303 62.300 0.125 0.000 1.091 160 V CB -0.600 31.367 31.823 0.240 0.000 0.669 160 V HN 0.360 nan 8.190 nan 0.000 0.461 161 L N -0.245 121.051 121.223 0.122 0.000 1.988 161 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 161 L C 2.435 179.316 176.870 0.020 0.000 1.071 161 L CA 2.386 57.266 54.840 0.066 0.000 0.744 161 L CB -0.618 41.534 42.059 0.155 0.000 0.893 161 L HN 0.394 nan 8.230 nan 0.000 0.433 162 D N -0.146 120.268 120.400 0.023 0.000 2.097 162 D HA -0.262 4.378 4.640 -0.001 0.000 0.197 162 D C 2.062 178.364 176.300 0.003 0.000 0.984 162 D CA 1.058 55.062 54.000 0.007 0.000 0.826 162 D CB 0.089 40.889 40.800 0.001 0.000 0.973 162 D HN 0.196 nan 8.370 nan 0.000 0.460 163 E N -0.438 119.767 120.200 0.009 0.000 2.472 163 E HA -0.126 4.223 4.350 -0.001 0.000 0.200 163 E C 0.168 176.767 176.600 -0.001 0.000 1.046 163 E CA 0.689 57.093 56.400 0.008 0.000 0.871 163 E CB 0.155 29.866 29.700 0.018 0.000 0.806 163 E HN 0.372 nan 8.360 nan 0.000 0.533 164 E N -0.804 119.388 120.200 -0.012 0.000 3.293 164 E HA 0.134 4.484 4.350 -0.001 0.000 0.174 164 E C -0.342 176.234 176.600 -0.040 0.000 0.958 164 E CA -0.037 56.346 56.400 -0.028 0.000 1.352 164 E CB 0.952 30.628 29.700 -0.041 0.000 1.066 164 E HN 0.062 nan 8.360 nan 0.000 0.448 165 L N -1.000 120.207 121.223 -0.028 0.000 4.483 165 L HA 0.195 4.535 4.340 -0.001 0.000 0.473 165 L C 0.018 176.880 176.870 -0.014 0.000 0.848 165 L CA 1.157 55.980 54.840 -0.028 0.000 1.991 165 L CB 1.085 43.118 42.059 -0.043 0.000 2.326 165 L HN 0.192 nan 8.230 nan 0.000 0.589 166 G N 2.065 110.860 108.800 -0.008 0.000 3.273 166 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.325 166 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.325 166 G C -0.234 174.665 174.900 -0.000 0.000 0.960 166 G CA 0.066 45.164 45.100 -0.004 0.000 0.808 166 G HN 0.237 nan 8.290 nan 0.000 0.387 167 I N 3.132 123.703 120.570 0.002 0.000 2.363 167 I HA 0.081 4.251 4.170 -0.001 0.000 0.292 167 I C 1.918 178.035 176.117 0.001 0.000 1.075 167 I CA -0.754 60.549 61.300 0.004 0.000 1.333 167 I CB 1.031 39.033 38.000 0.003 0.000 1.415 167 I HN 0.301 nan 8.210 nan 0.000 0.502 168 V N 6.424 126.340 119.914 0.002 0.000 2.237 168 V HA -0.177 3.943 4.120 -0.001 0.000 0.245 168 V C 0.402 176.495 176.094 -0.001 0.000 1.046 168 V CA 1.814 64.115 62.300 0.001 0.000 1.007 168 V CB -0.606 31.218 31.823 0.002 0.000 0.638 168 V HN 1.010 nan 8.190 nan 0.000 0.445 169 K N -2.406 117.994 120.400 0.001 0.000 2.991 169 K HA 0.555 4.874 4.320 -0.001 0.000 0.309 169 K C -0.730 175.872 176.600 0.002 0.000 1.122 169 K CA 0.052 56.338 56.287 -0.001 0.000 0.879 169 K CB 0.433 32.931 32.500 -0.003 0.000 1.418 169 K HN 0.463 nan 8.250 nan 0.000 0.369 170 G N -0.230 108.570 108.800 0.000 0.000 2.523 170 G HA2 0.532 4.492 3.960 -0.001 0.000 0.291 170 G HA3 0.532 4.492 3.960 -0.001 0.000 0.291 170 G C -1.548 173.353 174.900 0.001 0.000 1.450 170 G CA -0.151 44.952 45.100 0.005 0.000 0.790 170 G HN 0.746 nan 8.290 nan 0.000 0.496 171 T N -1.211 113.345 114.554 0.004 0.000 2.910 171 T HA 0.806 5.155 4.350 -0.001 0.000 0.279 171 T C -0.114 174.589 174.700 0.004 0.000 0.989 171 T CA 0.132 62.233 62.100 0.001 0.000 0.968 171 T CB 1.014 69.884 68.868 0.002 0.000 1.135 171 T HN 1.445 nan 8.240 nan 0.000 0.562 172 M N -0.156 119.444 119.600 0.001 0.000 2.694 172 M HA 0.653 5.133 4.480 -0.001 0.000 0.276 172 M C -1.411 174.890 176.300 0.000 0.000 1.167 172 M CA -0.554 54.748 55.300 0.003 0.000 0.849 172 M CB 1.653 34.251 32.600 -0.003 0.000 1.705 172 M HN 0.420 nan 8.290 nan 0.000 0.504 173 T N 0.297 114.853 114.554 0.003 0.000 2.883 173 T HA 0.825 5.175 4.350 -0.001 0.000 0.296 173 T C -1.429 173.280 174.700 0.014 0.000 1.117 173 T CA -0.682 61.422 62.100 0.008 0.000 1.006 173 T CB 2.054 70.927 68.868 0.008 0.000 1.191 173 T HN 0.858 nan 8.240 nan 0.000 0.508 174 T N 1.578 116.152 114.554 0.034 0.000 3.186 174 T HA 0.384 4.734 4.350 -0.001 0.000 0.320 174 T C -0.778 173.991 174.700 0.115 0.000 0.955 174 T CA -0.431 61.713 62.100 0.074 0.000 1.030 174 T CB 0.418 69.335 68.868 0.081 0.000 1.013 174 T HN 0.536 nan 8.240 nan 0.000 0.454 175 T N 5.406 120.023 114.554 0.104 0.000 2.775 175 T HA 0.200 4.550 4.350 -0.001 0.000 0.287 175 T C -0.352 174.461 174.700 0.189 0.000 0.909 175 T CA 0.173 62.343 62.100 0.117 0.000 1.081 175 T CB -0.450 68.462 68.868 0.075 0.000 0.891 175 T HN 0.585 nan 8.240 nan 0.000 0.544 176 H N 1.838 120.947 119.070 0.065 0.000 2.469 176 H HA 0.458 5.013 4.556 -0.001 0.000 0.342 176 H C -0.032 175.311 175.328 0.024 0.000 1.115 176 H CA -0.468 55.607 56.048 0.046 0.000 1.204 176 H CB 1.000 30.802 29.762 0.067 0.000 1.492 176 H HN 0.438 nan 8.280 nan 0.000 0.499 177 S N 4.314 119.719 115.700 -0.491 0.000 2.549 177 S HA 0.027 4.496 4.470 -0.001 0.000 0.286 177 S C -0.520 173.838 174.600 -0.403 0.000 1.314 177 S CA -0.240 57.690 58.200 -0.451 0.000 1.062 177 S CB -0.384 62.499 63.200 -0.528 0.000 0.865 177 S HN 0.546 nan 8.310 nan 0.000 0.498 178 Y N 1.381 121.606 120.300 -0.126 0.000 2.607 178 Y HA 0.418 4.968 4.550 -0.001 0.000 0.348 178 Y C 0.665 176.531 175.900 -0.057 0.000 1.261 178 Y CA -0.754 57.313 58.100 -0.054 0.000 1.480 178 Y CB -0.406 38.040 38.460 -0.023 0.000 1.358 178 Y HN 0.584 nan 8.280 nan 0.000 0.630 179 T N -1.948 112.761 114.554 0.258 0.000 2.896 179 T HA 0.487 4.837 4.350 -0.001 0.000 0.297 179 T C 1.032 175.841 174.700 0.182 0.000 1.108 179 T CA -0.591 61.613 62.100 0.174 0.000 1.004 179 T CB 1.276 70.224 68.868 0.134 0.000 1.159 179 T HN 0.974 nan 8.240 nan 0.000 0.499 180 G N 1.228 110.107 108.800 0.132 0.000 2.606 180 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.223 180 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.223 180 G C 1.132 176.109 174.900 0.128 0.000 1.106 180 G CA 1.384 46.550 45.100 0.110 0.000 0.745 180 G HN 1.012 nan 8.290 nan 0.000 0.597 181 D N -0.171 120.323 120.400 0.156 0.000 2.371 181 D HA -0.027 4.613 4.640 -0.001 0.000 0.221 181 D C 1.040 177.520 176.300 0.300 0.000 0.986 181 D CA 0.297 54.464 54.000 0.278 0.000 0.899 181 D CB -0.081 40.928 40.800 0.349 0.000 0.902 181 D HN 0.363 nan 8.370 nan 0.000 0.530 182 Q N 0.118 120.012 119.800 0.157 0.000 2.221 182 Q HA 0.394 4.734 4.340 -0.001 0.000 0.242 182 Q C -0.413 175.610 176.000 0.037 0.000 0.940 182 Q CA -0.893 54.936 55.803 0.043 0.000 0.896 182 Q CB 1.526 30.275 28.738 0.017 0.000 1.226 182 Q HN -0.117 nan 8.270 nan 0.000 0.463 183 R N 0.751 121.241 120.500 -0.018 0.000 2.582 183 R HA 0.055 4.394 4.340 -0.001 0.000 0.271 183 R C 0.668 176.937 176.300 -0.052 0.000 1.078 183 R CA -0.086 56.013 56.100 -0.001 0.000 1.127 183 R CB 0.369 30.666 30.300 -0.005 0.000 1.038 183 R HN 0.537 nan 8.270 nan 0.000 0.500 184 L N 2.305 123.502 121.223 -0.043 0.000 2.162 184 L HA 0.287 4.627 4.340 -0.001 0.000 0.205 184 L C -0.197 176.626 176.870 -0.078 0.000 1.086 184 L CA 1.641 56.432 54.840 -0.081 0.000 0.778 184 L CB 0.084 42.113 42.059 -0.051 0.000 0.928 184 L HN 0.403 nan 8.230 nan 0.000 0.446 185 L N -0.442 120.753 121.223 -0.047 0.000 2.393 185 L HA 0.317 4.657 4.340 -0.001 0.000 0.260 185 L C -0.852 176.001 176.870 -0.028 0.000 1.002 185 L CA -1.191 53.625 54.840 -0.040 0.000 0.818 185 L CB 1.698 43.739 42.059 -0.029 0.000 1.369 185 L HN -0.190 nan 8.230 nan 0.000 0.412 186 D N 2.537 122.920 120.400 -0.028 0.000 2.659 186 D HA 0.278 4.917 4.640 -0.001 0.000 0.264 186 D C -0.108 176.188 176.300 -0.007 0.000 1.329 186 D CA 0.831 54.818 54.000 -0.021 0.000 0.963 186 D CB 0.373 41.161 40.800 -0.020 0.000 1.136 186 D HN 0.602 nan 8.370 nan 0.000 0.554 187 A N 1.966 124.789 122.820 0.004 0.000 2.593 187 A HA 0.656 4.975 4.320 -0.001 0.000 0.290 187 A C 0.367 177.975 177.584 0.039 0.000 1.126 187 A CA -0.775 51.273 52.037 0.018 0.000 0.695 187 A CB 1.248 20.261 19.000 0.022 0.000 1.290 187 A HN 0.320 nan 8.150 nan 0.000 0.414 191 R N 1.630 121.927 120.500 -0.338 0.000 2.276 191 R HA -0.092 4.247 4.340 -0.001 0.000 0.243 191 R C -0.047 176.254 176.300 0.002 0.000 1.161 191 R CA 1.776 57.766 56.100 -0.183 0.000 1.007 191 R CB 0.133 30.235 30.300 -0.330 0.000 0.867 191 R HN 0.211 nan 8.270 nan 0.000 0.472 192 D N 0.350 120.920 120.400 0.284 0.000 2.446 192 D HA 0.104 4.743 4.640 -0.001 0.000 0.251 192 D C 0.122 176.420 176.300 -0.003 0.000 1.137 192 D CA -0.695 53.350 54.000 0.076 0.000 0.890 192 D CB 1.115 41.917 40.800 0.004 0.000 1.071 192 D HN -0.018 nan 8.370 nan 0.000 0.528 193 L N 3.098 124.318 121.223 -0.005 0.000 2.757 193 L HA -0.083 4.256 4.340 -0.001 0.000 0.243 193 L C 2.258 179.094 176.870 -0.056 0.000 1.182 193 L CA 0.867 55.692 54.840 -0.025 0.000 0.851 193 L CB -0.580 41.471 42.059 -0.013 0.000 0.989 193 L HN 0.237 nan 8.230 nan 0.000 0.457 194 R N -0.632 119.815 120.500 -0.089 0.000 2.140 194 R HA 0.186 4.525 4.340 -0.001 0.000 0.200 194 R C 2.140 178.352 176.300 -0.147 0.000 1.069 194 R CA 0.379 56.427 56.100 -0.087 0.000 1.088 194 R CB -0.127 30.138 30.300 -0.059 0.000 1.012 194 R HN 0.302 nan 8.270 nan 0.000 0.500 195 R N 1.015 121.348 120.500 -0.278 0.000 2.235 195 R HA 0.103 4.443 4.340 -0.001 0.000 0.213 195 R C 1.802 177.845 176.300 -0.428 0.000 1.059 195 R CA 0.975 56.822 56.100 -0.421 0.000 0.997 195 R CB -0.110 29.717 30.300 -0.789 0.000 0.884 195 R HN 0.100 nan 8.270 nan 0.000 0.462 196 A N 1.084 123.710 122.820 -0.324 0.000 2.235 196 A HA 0.029 4.349 4.320 -0.001 0.000 0.208 196 A C 0.269 177.805 177.584 -0.080 0.000 1.172 196 A CA 0.273 52.233 52.037 -0.128 0.000 0.786 196 A CB 0.058 19.047 19.000 -0.018 0.000 0.804 196 A HN -0.019 nan 8.150 nan 0.000 0.479 197 R N -0.288 120.155 120.500 -0.096 0.000 2.474 197 R HA 0.520 4.860 4.340 -0.001 0.000 0.295 197 R C 0.158 176.412 176.300 -0.077 0.000 0.980 197 R CA -0.190 55.870 56.100 -0.067 0.000 0.934 197 R CB 0.368 30.635 30.300 -0.055 0.000 1.101 197 R HN 0.181 nan 8.270 nan 0.000 0.469 198 A N 2.266 125.044 122.820 -0.069 0.000 2.488 198 A HA 0.011 4.331 4.320 -0.001 0.000 0.285 198 A C 1.577 179.084 177.584 -0.128 0.000 1.059 198 A CA 0.895 52.876 52.037 -0.092 0.000 0.977 198 A CB -0.563 18.392 19.000 -0.075 0.000 0.908 198 A HN 0.860 nan 8.150 nan 0.000 0.514 199 A N 3.108 125.819 122.820 -0.181 0.000 1.997 199 A HA 0.010 4.329 4.320 -0.001 0.000 0.221 199 A C 2.277 179.651 177.584 -0.350 0.000 1.172 199 A CA 2.314 54.199 52.037 -0.253 0.000 0.645 199 A CB -0.518 18.264 19.000 -0.364 0.000 0.813 199 A HN 1.846 nan 8.150 nan 0.000 0.454 200 A N -0.886 121.706 122.820 -0.381 0.000 2.208 200 A HA 0.381 4.700 4.320 -0.001 0.000 0.209 200 A C 1.384 178.911 177.584 -0.096 0.000 1.161 200 A CA 0.946 52.810 52.037 -0.288 0.000 0.782 200 A CB -0.391 18.448 19.000 -0.270 0.000 0.816 200 A HN 0.826 nan 8.150 nan 0.000 0.477 201 L N -2.920 118.257 121.223 -0.076 0.000 3.358 201 L HA 0.498 4.838 4.340 -0.001 0.000 0.301 201 L C -0.666 176.194 176.870 -0.018 0.000 1.276 201 L CA -0.530 54.291 54.840 -0.032 0.000 1.028 201 L CB -0.239 41.801 42.059 -0.033 0.000 1.421 201 L HN 0.016 nan 8.230 nan 0.000 0.604 202 N N 0.824 119.516 118.700 -0.013 0.000 2.416 202 N HA 0.557 5.296 4.740 -0.001 0.000 0.276 202 N C -1.261 174.261 175.510 0.020 0.000 1.261 202 N CA -0.575 52.475 53.050 -0.001 0.000 0.790 202 N CB 3.137 41.615 38.487 -0.014 0.000 1.554 202 N HN 0.001 nan 8.380 nan 0.000 0.481 203 I N 1.700 122.284 120.570 0.023 0.000 2.304 203 I HA 0.242 4.412 4.170 -0.001 0.000 0.291 203 I C -0.324 175.809 176.117 0.027 0.000 1.018 203 I CA -0.640 60.682 61.300 0.036 0.000 1.260 203 I CB 1.179 39.199 38.000 0.034 0.000 1.390 203 I HN 0.030 nan 8.210 nan 0.000 0.475 204 V N 8.824 128.759 119.914 0.035 0.000 2.350 204 V HA 0.298 4.418 4.120 -0.001 0.000 0.285 204 V C -2.345 173.766 176.094 0.028 0.000 1.014 204 V CA -1.840 60.472 62.300 0.021 0.000 0.831 204 V CB 1.430 33.258 31.823 0.008 0.000 1.000 204 V HN 0.559 nan 8.190 nan 0.000 0.433 205 P HA 0.359 nan 4.420 nan 0.000 0.276 205 P C -0.388 176.920 177.300 0.012 0.000 1.243 205 P CA 0.105 63.216 63.100 0.019 0.000 0.768 205 P CB 0.681 32.388 31.700 0.012 0.000 0.856 206 T N -0.875 113.691 114.554 0.020 0.000 3.105 206 T HA 0.486 4.836 4.350 -0.001 0.000 0.321 206 T C -0.071 174.641 174.700 0.019 0.000 1.135 206 T CA -0.820 61.291 62.100 0.017 0.000 1.053 206 T CB 0.497 69.379 68.868 0.024 0.000 1.133 206 T HN 0.274 nan 8.240 nan 0.000 0.463 207 S N 2.123 117.833 115.700 0.016 0.000 2.553 207 S HA 0.431 4.900 4.470 -0.001 0.000 0.271 207 S C 0.288 174.896 174.600 0.014 0.000 1.362 207 S CA -0.135 58.074 58.200 0.014 0.000 1.010 207 S CB 0.430 63.639 63.200 0.015 0.000 0.865 207 S HN 1.411 nan 8.310 nan 0.000 0.543 208 T N -0.157 114.399 114.554 0.004 0.000 3.435 208 T HA 0.530 4.879 4.350 -0.001 0.000 0.344 208 T C 0.741 175.433 174.700 -0.012 0.000 1.211 208 T CA -0.121 61.975 62.100 -0.007 0.000 1.104 208 T CB 0.721 69.573 68.868 -0.026 0.000 1.196 208 T HN 0.897 nan 8.240 nan 0.000 0.471 209 G N 1.844 110.637 108.800 -0.011 0.000 2.683 209 G HA2 0.292 4.252 3.960 -0.001 0.000 0.213 209 G HA3 0.292 4.252 3.960 -0.001 0.000 0.213 209 G C 1.794 176.678 174.900 -0.027 0.000 1.142 209 G CA 0.811 45.902 45.100 -0.014 0.000 0.793 209 G HN 1.106 nan 8.290 nan 0.000 0.534 210 A N 1.267 124.065 122.820 -0.036 0.000 2.023 210 A HA -0.054 4.266 4.320 -0.001 0.000 0.223 210 A C 2.700 180.249 177.584 -0.058 0.000 1.180 210 A CA 2.601 54.608 52.037 -0.051 0.000 0.659 210 A CB -0.675 18.283 19.000 -0.070 0.000 0.817 210 A HN 0.795 nan 8.150 nan 0.000 0.466 211 A N -0.601 122.188 122.820 -0.051 0.000 1.840 211 A HA -0.107 4.212 4.320 -0.001 0.000 0.214 211 A C 2.115 179.671 177.584 -0.048 0.000 1.198 211 A CA 1.655 53.660 52.037 -0.054 0.000 0.608 211 A CB -0.460 18.516 19.000 -0.040 0.000 0.839 211 A HN 0.541 nan 8.150 nan 0.000 0.443 212 K N -0.197 120.182 120.400 -0.034 0.000 2.009 212 K HA -0.113 4.206 4.320 -0.001 0.000 0.210 212 K C 2.208 178.788 176.600 -0.033 0.000 1.049 212 K CA 1.225 57.495 56.287 -0.029 0.000 0.929 212 K CB -0.488 32.000 32.500 -0.020 0.000 0.714 212 K HN 0.412 nan 8.250 nan 0.000 0.440 213 A N 1.486 124.287 122.820 -0.031 0.000 2.159 213 A HA -0.171 4.149 4.320 -0.001 0.000 0.222 213 A C 2.317 179.878 177.584 -0.038 0.000 1.163 213 A CA 1.545 53.563 52.037 -0.031 0.000 0.664 213 A CB -0.917 18.067 19.000 -0.026 0.000 0.803 213 A HN 0.117 nan 8.150 nan 0.000 0.470 214 V N 0.884 120.768 119.914 -0.050 0.000 2.324 214 V HA -0.337 3.782 4.120 -0.001 0.000 0.250 214 V C 2.995 179.062 176.094 -0.045 0.000 1.060 214 V CA 2.489 64.753 62.300 -0.061 0.000 1.042 214 V CB -1.231 30.541 31.823 -0.085 0.000 0.650 214 V HN 0.897 nan 8.190 nan 0.000 0.450 215 S N 0.453 116.130 115.700 -0.038 0.000 2.365 215 S HA -0.237 4.232 4.470 -0.001 0.000 0.225 215 S C 1.986 176.571 174.600 -0.026 0.000 1.039 215 S CA 1.616 59.799 58.200 -0.029 0.000 1.033 215 S CB -0.794 62.391 63.200 -0.025 0.000 0.887 215 S HN 0.379 nan 8.310 nan 0.000 0.447 216 L N 1.631 122.836 121.223 -0.031 0.000 2.230 216 L HA -0.130 4.209 4.340 -0.001 0.000 0.217 216 L C 2.630 179.479 176.870 -0.035 0.000 1.090 216 L CA 2.194 57.011 54.840 -0.038 0.000 0.771 216 L CB -1.511 40.519 42.059 -0.048 0.000 0.892 216 L HN 0.658 nan 8.230 nan 0.000 0.438 217 V N -5.780 114.122 119.914 -0.021 0.000 3.455 217 V HA 0.183 4.302 4.120 -0.001 0.000 0.250 217 V C 0.838 176.936 176.094 0.007 0.000 1.230 217 V CA -0.084 62.218 62.300 0.003 0.000 1.105 217 V CB 0.611 32.443 31.823 0.015 0.000 0.850 217 V HN 0.092 nan 8.190 nan 0.000 0.461 218 L N 2.962 124.179 121.223 -0.010 0.000 2.502 218 L HA 0.541 4.880 4.340 -0.001 0.000 0.247 218 L C -1.265 175.598 176.870 -0.012 0.000 1.180 218 L CA -1.967 52.867 54.840 -0.010 0.000 0.956 218 L CB 1.365 43.410 42.059 -0.023 0.000 1.282 218 L HN 0.004 nan 8.230 nan 0.000 0.470 219 P HA -0.293 nan 4.420 nan 0.000 0.216 219 P C 1.020 178.315 177.300 -0.008 0.000 1.157 219 P CA 1.533 64.629 63.100 -0.007 0.000 0.880 219 P CB 0.174 31.873 31.700 -0.002 0.000 0.791 220 Q N -0.386 119.411 119.800 -0.006 0.000 2.290 220 Q HA -0.173 4.167 4.340 -0.001 0.000 0.211 220 Q C 1.922 177.916 176.000 -0.010 0.000 0.991 220 Q CA 1.446 57.246 55.803 -0.006 0.000 0.893 220 Q CB -1.420 27.316 28.738 -0.004 0.000 0.913 220 Q HN 0.314 nan 8.270 nan 0.000 0.428 221 L N 0.653 121.868 121.223 -0.015 0.000 2.529 221 L HA 0.162 4.502 4.340 -0.001 0.000 0.223 221 L C 0.938 177.797 176.870 -0.019 0.000 1.113 221 L CA 0.145 54.973 54.840 -0.019 0.000 0.861 221 L CB -0.520 41.522 42.059 -0.030 0.000 1.012 221 L HN 0.066 nan 8.230 nan 0.000 0.461 222 K N 1.486 121.876 120.400 -0.017 0.000 2.392 222 K HA -0.026 4.293 4.320 -0.001 0.000 0.259 222 K C 1.119 177.711 176.600 -0.014 0.000 1.141 222 K CA 0.973 57.251 56.287 -0.015 0.000 1.208 222 K CB -0.466 32.027 32.500 -0.012 0.000 0.786 222 K HN 0.422 nan 8.250 nan 0.000 0.498 223 G N 3.473 112.264 108.800 -0.015 0.000 2.176 223 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.252 223 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.252 223 G C 0.408 175.301 174.900 -0.012 0.000 1.024 223 G CA 0.694 45.786 45.100 -0.012 0.000 0.755 223 G HN 0.747 nan 8.290 nan 0.000 0.507 224 K N -1.309 119.082 120.400 -0.015 0.000 2.436 224 K HA 0.372 4.692 4.320 -0.001 0.000 0.198 224 K C 1.370 177.961 176.600 -0.016 0.000 1.174 224 K CA 0.006 56.285 56.287 -0.013 0.000 0.951 224 K CB 0.492 32.984 32.500 -0.013 0.000 1.040 224 K HN 0.396 nan 8.250 nan 0.000 0.536 225 L N 0.822 122.032 121.223 -0.023 0.000 2.544 225 L HA 0.372 4.711 4.340 -0.001 0.000 0.256 225 L C 0.145 177.002 176.870 -0.023 0.000 1.097 225 L CA -0.887 53.937 54.840 -0.027 0.000 0.812 225 L CB 0.554 42.586 42.059 -0.044 0.000 1.440 225 L HN 0.192 nan 8.230 nan 0.000 0.496 226 N N -1.392 117.293 118.700 -0.024 0.000 5.090 226 N HA 0.305 5.045 4.740 -0.001 0.000 0.201 226 N C -1.394 174.107 175.510 -0.016 0.000 1.159 226 N CA 0.377 53.416 53.050 -0.019 0.000 0.796 226 N CB 1.128 39.607 38.487 -0.013 0.000 1.567 226 N HN 0.867 nan 8.380 nan 0.000 0.504 227 G N -0.031 108.762 108.800 -0.013 0.000 2.324 227 G HA2 0.393 4.353 3.960 -0.001 0.000 0.293 227 G HA3 0.393 4.353 3.960 -0.001 0.000 0.293 227 G C -0.974 173.923 174.900 -0.006 0.000 1.297 227 G CA -0.130 44.965 45.100 -0.008 0.000 0.853 227 G HN 0.768 nan 8.290 nan 0.000 0.535 228 I N -2.164 118.405 120.570 -0.000 0.000 3.861 228 I HA 1.003 5.172 4.170 -0.001 0.000 0.262 228 I C 0.130 176.252 176.117 0.008 0.000 1.269 228 I CA -1.162 60.141 61.300 0.005 0.000 1.140 228 I CB 1.097 39.102 38.000 0.009 0.000 1.424 228 I HN 1.853 nan 8.210 nan 0.000 0.527 229 A N 1.170 124.002 122.820 0.019 0.000 2.574 229 A HA 0.753 5.072 4.320 -0.001 0.000 0.297 229 A C -1.554 176.063 177.584 0.055 0.000 1.062 229 A CA -0.560 51.499 52.037 0.036 0.000 0.686 229 A CB 1.456 20.469 19.000 0.021 0.000 1.285 229 A HN 0.669 nan 8.150 nan 0.000 0.403 230 L N 2.806 124.078 121.223 0.082 0.000 2.372 230 L HA 0.499 4.838 4.340 -0.001 0.000 0.274 230 L C -0.340 176.599 176.870 0.116 0.000 0.988 230 L CA -0.970 53.918 54.840 0.081 0.000 0.833 230 L CB 1.681 43.778 42.059 0.064 0.000 1.236 230 L HN 0.648 nan 8.230 nan 0.000 0.410 231 R N 3.094 123.660 120.500 0.110 0.000 2.265 231 R HA 0.487 4.826 4.340 -0.001 0.000 0.314 231 R C -0.518 175.851 176.300 0.115 0.000 1.053 231 R CA -0.410 55.769 56.100 0.132 0.000 0.931 231 R CB 1.373 31.752 30.300 0.132 0.000 1.024 231 R HN 0.463 nan 8.270 nan 0.000 0.457 232 V N 0.443 120.432 119.914 0.125 0.000 2.735 232 V HA 0.476 4.596 4.120 -0.001 0.000 0.310 232 V C -2.432 173.773 176.094 0.186 0.000 1.061 232 V CA -2.982 59.391 62.300 0.121 0.000 0.913 232 V CB 2.269 34.147 31.823 0.091 0.000 1.005 232 V HN 0.433 nan 8.190 nan 0.000 0.428 233 P HA 0.062 nan 4.420 nan 0.000 0.196 233 P C -0.101 177.338 177.300 0.231 0.000 1.360 233 P CA 1.141 64.425 63.100 0.307 0.000 1.128 233 P CB -0.638 31.151 31.700 0.149 0.000 1.750 234 T N 1.668 116.268 114.554 0.077 0.000 3.187 234 T HA 0.279 4.629 4.350 -0.001 0.000 0.328 234 T C -1.953 172.426 174.700 -0.534 0.000 0.951 234 T CA -2.138 59.876 62.100 -0.143 0.000 1.049 234 T CB 0.986 69.811 68.868 -0.072 0.000 1.015 234 T HN -0.036 nan 8.240 nan 0.000 0.461 235 P HA -0.107 nan 4.420 nan 0.000 0.220 235 P C 0.243 177.259 177.300 -0.473 0.000 1.142 235 P CA 1.105 63.761 63.100 -0.738 0.000 0.801 235 P CB 0.150 31.667 31.700 -0.304 0.000 0.764 236 N N -2.548 115.947 118.700 -0.341 0.000 3.521 236 N HA 0.251 4.991 4.740 -0.001 0.000 0.228 236 N C -1.961 173.441 175.510 -0.180 0.000 1.328 236 N CA -0.290 52.611 53.050 -0.248 0.000 0.907 236 N CB 0.845 39.238 38.487 -0.155 0.000 1.487 236 N HN -0.251 nan 8.380 nan 0.000 0.503 237 V N 0.374 120.185 119.914 -0.171 0.000 3.301 237 V HA -0.078 4.041 4.120 -0.001 0.000 0.474 237 V C -0.621 175.414 176.094 -0.098 0.000 0.682 237 V CA 0.540 62.778 62.300 -0.103 0.000 2.015 237 V CB -1.564 30.255 31.823 -0.006 0.000 2.470 237 V HN 0.812 nan 8.190 nan 0.000 0.499 238 S N 2.558 118.126 115.700 -0.221 0.000 2.740 238 S HA 0.925 5.394 4.470 -0.001 0.000 0.300 238 S C -0.490 174.224 174.600 0.191 0.000 1.147 238 S CA -0.278 57.887 58.200 -0.058 0.000 0.871 238 S CB 2.606 65.755 63.200 -0.086 0.000 1.173 238 S HN 1.617 nan 8.310 nan 0.000 0.510 239 V N 1.716 121.761 119.914 0.219 0.000 2.789 239 V HA 0.794 4.914 4.120 -0.001 0.000 0.311 239 V C -1.238 174.891 176.094 0.058 0.000 1.073 239 V CA -0.677 61.604 62.300 -0.032 0.000 0.921 239 V CB 1.784 33.181 31.823 -0.710 0.000 1.009 239 V HN 0.846 nan 8.190 nan 0.000 0.426 240 V N 2.557 122.450 119.914 -0.033 0.000 2.547 240 V HA 0.742 4.862 4.120 -0.001 0.000 0.299 240 V C -0.554 175.488 176.094 -0.086 0.000 1.040 240 V CA -0.423 61.862 62.300 -0.025 0.000 0.913 240 V CB 1.686 33.499 31.823 -0.017 0.000 0.992 240 V HN 0.951 nan 8.190 nan 0.000 0.449 241 D N 3.345 123.721 120.400 -0.039 0.000 2.434 241 D HA 0.394 5.034 4.640 -0.001 0.000 0.275 241 D C -0.734 175.571 176.300 0.009 0.000 1.172 241 D CA -0.355 53.619 54.000 -0.043 0.000 0.916 241 D CB 1.030 41.803 40.800 -0.045 0.000 1.041 241 D HN 0.656 nan 8.370 nan 0.000 0.501 242 L N 3.659 124.918 121.223 0.060 0.000 2.331 242 L HA 0.446 4.786 4.340 -0.001 0.000 0.278 242 L C -0.832 176.081 176.870 0.072 0.000 1.106 242 L CA -0.115 54.785 54.840 0.100 0.000 0.824 242 L CB 1.397 43.601 42.059 0.242 0.000 1.142 242 L HN 0.229 nan 8.230 nan 0.000 0.443 243 V N 6.410 126.354 119.914 0.050 0.000 2.383 243 V HA 0.257 4.377 4.120 -0.001 0.000 0.261 243 V C -0.434 175.681 176.094 0.035 0.000 0.987 243 V CA -0.627 61.696 62.300 0.039 0.000 0.853 243 V CB 0.986 32.822 31.823 0.021 0.000 1.095 243 V HN 0.590 nan 8.190 nan 0.000 0.461 244 V N 1.076 121.019 119.914 0.047 0.000 2.370 244 V HA 0.636 4.756 4.120 -0.001 0.000 0.279 244 V C 0.066 176.178 176.094 0.029 0.000 1.029 244 V CA -0.828 61.492 62.300 0.034 0.000 0.870 244 V CB 1.527 33.372 31.823 0.037 0.000 0.984 244 V HN 0.801 nan 8.190 nan 0.000 0.451 245 N N 4.241 122.952 118.700 0.019 0.000 2.401 245 N HA 0.343 5.082 4.740 -0.001 0.000 0.255 245 N C -0.517 175.000 175.510 0.012 0.000 1.110 245 N CA -0.426 52.633 53.050 0.015 0.000 0.949 245 N CB 1.005 39.498 38.487 0.010 0.000 1.110 245 N HN 0.769 nan 8.380 nan 0.000 0.490 246 I N 0.589 121.166 120.570 0.012 0.000 3.292 246 I HA -0.086 4.084 4.170 -0.001 0.000 0.279 246 I C 1.256 177.375 176.117 0.003 0.000 1.268 246 I CA 0.457 61.762 61.300 0.008 0.000 1.342 246 I CB 0.503 38.505 38.000 0.004 0.000 1.366 246 I HN 0.783 nan 8.210 nan 0.000 0.615 247 E N 4.003 124.203 120.200 0.000 0.000 2.419 247 E HA 0.026 4.375 4.350 -0.001 0.000 0.190 247 E C 1.417 178.015 176.600 -0.003 0.000 1.040 247 E CA -0.054 56.345 56.400 -0.001 0.000 0.900 247 E CB 0.292 29.991 29.700 -0.002 0.000 1.054 247 E HN 0.627 nan 8.360 nan 0.000 0.462 248 V N 0.616 120.525 119.914 -0.008 0.000 2.250 248 V HA -0.154 3.965 4.120 -0.001 0.000 0.240 248 V C 1.087 177.178 176.094 -0.005 0.000 1.025 248 V CA 2.413 64.709 62.300 -0.007 0.000 0.999 248 V CB -0.169 31.650 31.823 -0.008 0.000 0.646 248 V HN 0.449 nan 8.190 nan 0.000 0.470 249 G N -0.185 108.610 108.800 -0.007 0.000 4.152 249 G HA2 0.313 4.272 3.960 -0.001 0.000 0.232 249 G HA3 0.313 4.272 3.960 -0.001 0.000 0.232 249 G C -0.485 174.411 174.900 -0.007 0.000 3.663 249 G CA -0.003 45.094 45.100 -0.005 0.000 0.661 249 G HN 1.368 nan 8.290 nan 0.000 0.251 250 V N -1.231 118.676 119.914 -0.012 0.000 3.484 250 V HA 0.658 4.778 4.120 -0.001 0.000 0.304 250 V C 0.822 176.909 176.094 -0.012 0.000 1.116 250 V CA 0.508 62.798 62.300 -0.015 0.000 1.187 250 V CB 0.262 32.069 31.823 -0.027 0.000 1.062 250 V HN 0.340 nan 8.190 nan 0.000 0.489 251 T N 0.995 115.542 114.554 -0.012 0.000 2.849 251 T HA 0.668 5.018 4.350 -0.001 0.000 0.276 251 T C 1.224 175.920 174.700 -0.006 0.000 0.971 251 T CA 0.049 62.146 62.100 -0.006 0.000 0.949 251 T CB 1.416 70.282 68.868 -0.004 0.000 1.093 251 T HN 1.189 nan 8.240 nan 0.000 0.545 252 A N 0.944 123.766 122.820 0.002 0.000 1.848 252 A HA -0.095 4.225 4.320 -0.001 0.000 0.211 252 A C 2.009 179.598 177.584 0.008 0.000 1.225 252 A CA 1.037 53.080 52.037 0.009 0.000 0.637 252 A CB -1.009 18.000 19.000 0.015 0.000 0.867 252 A HN 0.833 nan 8.150 nan 0.000 0.463 253 E N 0.726 120.934 120.200 0.013 0.000 2.413 253 E HA -0.238 4.111 4.350 -0.001 0.000 0.206 253 E C 1.391 177.993 176.600 0.003 0.000 1.047 253 E CA 1.472 57.882 56.400 0.016 0.000 0.859 253 E CB -0.435 29.274 29.700 0.016 0.000 0.771 253 E HN 0.843 nan 8.360 nan 0.000 0.527 254 D N -0.447 119.944 120.400 -0.015 0.000 2.216 254 D HA -0.062 4.578 4.640 -0.001 0.000 0.208 254 D C 2.088 178.342 176.300 -0.078 0.000 0.960 254 D CA 0.262 54.242 54.000 -0.034 0.000 0.861 254 D CB -0.603 40.178 40.800 -0.032 0.000 0.985 254 D HN 0.039 nan 8.370 nan 0.000 0.493 255 V N 2.000 121.861 119.914 -0.088 0.000 2.252 255 V HA -0.352 3.768 4.120 -0.001 0.000 0.249 255 V C 2.122 178.046 176.094 -0.284 0.000 1.056 255 V CA 2.304 64.490 62.300 -0.189 0.000 1.022 255 V CB -1.019 30.741 31.823 -0.105 0.000 0.641 255 V HN 0.089 nan 8.190 nan 0.000 0.445 256 N N 0.788 119.457 118.700 -0.051 0.000 2.011 256 N HA -0.210 4.529 4.740 -0.001 0.000 0.199 256 N C 1.691 177.228 175.510 0.045 0.000 1.047 256 N CA 1.855 54.981 53.050 0.127 0.000 0.863 256 N CB -0.735 37.828 38.487 0.126 0.000 1.056 256 N HN 0.438 nan 8.380 nan 0.000 0.427 257 N N 0.402 119.103 118.700 0.002 0.000 2.144 257 N HA -0.224 4.516 4.740 -0.001 0.000 0.195 257 N C 1.486 176.980 175.510 -0.026 0.000 1.006 257 N CA 1.396 54.446 53.050 0.001 0.000 0.880 257 N CB -0.331 38.150 38.487 -0.011 0.000 1.018 257 N HN 0.347 nan 8.380 nan 0.000 0.443 258 A N 0.710 123.448 122.820 -0.136 0.000 1.877 258 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 258 A C 1.965 179.504 177.584 -0.074 0.000 1.186 258 A CA 1.146 53.081 52.037 -0.170 0.000 0.620 258 A CB -0.819 17.981 19.000 -0.333 0.000 0.822 258 A HN 0.154 nan 8.150 nan 0.000 0.443 259 F N -0.098 119.871 119.950 0.031 0.000 2.026 259 F HA -0.152 4.375 4.527 -0.001 0.000 0.296 259 F C 2.501 178.322 175.800 0.036 0.000 1.133 259 F CA 1.667 59.690 58.000 0.038 0.000 1.188 259 F CB -1.090 37.916 39.000 0.010 0.000 0.968 259 F HN 0.102 nan 8.300 nan 0.000 0.476 260 R N 0.209 120.853 120.500 0.240 0.000 2.165 260 R HA -0.276 4.064 4.340 -0.001 0.000 0.254 260 R C 2.178 178.542 176.300 0.106 0.000 1.153 260 R CA 2.176 58.358 56.100 0.136 0.000 0.971 260 R CB -0.529 29.828 30.300 0.095 0.000 0.878 260 R HN 0.300 nan 8.270 nan 0.000 0.449 261 K N 0.177 120.628 120.400 0.086 0.000 1.991 261 K HA -0.050 4.270 4.320 -0.001 0.000 0.207 261 K C 1.995 178.644 176.600 0.081 0.000 1.045 261 K CA 1.311 57.636 56.287 0.064 0.000 0.937 261 K CB -0.108 32.412 32.500 0.034 0.000 0.720 261 K HN 0.187 nan 8.250 nan 0.000 0.438 262 A N 0.450 123.329 122.820 0.098 0.000 2.172 262 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 262 A C 2.007 179.674 177.584 0.139 0.000 1.154 262 A CA 1.450 53.555 52.037 0.113 0.000 0.701 262 A CB -0.490 18.588 19.000 0.130 0.000 0.789 262 A HN 0.475 nan 8.150 nan 0.000 0.465 263 A N -0.206 122.706 122.820 0.153 0.000 1.855 263 A HA 0.360 4.679 4.320 -0.001 0.000 0.213 263 A C 2.224 179.897 177.584 0.148 0.000 1.195 263 A CA 1.359 53.493 52.037 0.162 0.000 0.610 263 A CB -0.726 18.365 19.000 0.152 0.000 0.837 263 A HN 1.008 nan 8.150 nan 0.000 0.444 264 A N -0.950 121.942 122.820 0.119 0.000 2.251 264 A HA 0.475 4.795 4.320 -0.001 0.000 0.209 264 A C 1.580 179.214 177.584 0.085 0.000 1.187 264 A CA 1.082 53.183 52.037 0.106 0.000 0.823 264 A CB -0.588 18.464 19.000 0.087 0.000 0.846 264 A HN 0.614 nan 8.150 nan 0.000 0.486 265 G N 0.020 108.870 108.800 0.084 0.000 2.601 265 G HA2 0.320 4.279 3.960 -0.001 0.000 0.214 265 G HA3 0.320 4.279 3.960 -0.001 0.000 0.214 265 G C -1.036 173.903 174.900 0.064 0.000 2.067 265 G CA 0.260 45.400 45.100 0.066 0.000 0.774 265 G HN 0.255 nan 8.290 nan 0.000 0.729 266 P HA 0.185 nan 4.420 nan 0.000 0.224 266 P C 1.088 178.429 177.300 0.069 0.000 1.157 266 P CA 0.657 63.792 63.100 0.059 0.000 0.799 266 P CB 0.161 31.896 31.700 0.057 0.000 0.809 267 L N -0.643 120.636 121.223 0.093 0.000 2.928 267 L HA 0.216 4.555 4.340 -0.001 0.000 0.246 267 L C 0.818 177.765 176.870 0.127 0.000 1.239 267 L CA -0.365 54.540 54.840 0.109 0.000 1.035 267 L CB -0.269 41.874 42.059 0.139 0.000 1.360 267 L HN -0.099 nan 8.230 nan 0.000 0.529 268 K N 1.666 122.127 120.400 0.102 0.000 2.245 268 K HA 0.241 4.561 4.320 -0.001 0.000 0.281 268 K C 0.937 177.565 176.600 0.046 0.000 1.079 268 K CA 0.865 57.216 56.287 0.107 0.000 1.000 268 K CB -0.070 32.477 32.500 0.079 0.000 1.038 268 K HN 0.372 nan 8.250 nan 0.000 0.430 269 G N 1.835 110.650 108.800 0.026 0.000 2.421 269 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.188 269 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.188 269 G C 0.403 175.229 174.900 -0.123 0.000 1.001 269 G CA 0.021 45.019 45.100 -0.171 0.000 0.693 269 G HN 0.420 nan 8.290 nan 0.000 0.479 270 V N 0.053 120.013 119.914 0.077 0.000 2.840 270 V HA 0.546 4.665 4.120 -0.001 0.000 0.234 270 V C 1.145 177.412 176.094 0.289 0.000 1.159 270 V CA 1.213 63.596 62.300 0.139 0.000 1.194 270 V CB 0.092 31.976 31.823 0.103 0.000 0.971 270 V HN 0.303 nan 8.190 nan 0.000 0.494 271 L N 0.803 122.195 121.223 0.281 0.000 2.400 271 L HA 0.713 5.052 4.340 -0.001 0.000 0.264 271 L C -0.857 176.181 176.870 0.280 0.000 1.061 271 L CA 0.245 55.233 54.840 0.247 0.000 0.799 271 L CB 1.559 43.726 42.059 0.180 0.000 1.240 271 L HN 0.514 nan 8.230 nan 0.000 0.461 272 D N 0.151 120.575 120.400 0.041 0.000 2.766 272 D HA 0.403 5.042 4.640 -0.001 0.000 0.244 272 D C -2.101 174.095 176.300 -0.175 0.000 1.198 272 D CA -0.341 53.572 54.000 -0.145 0.000 0.739 272 D CB 1.230 41.571 40.800 -0.765 0.000 1.379 272 D HN 0.318 nan 8.370 nan 0.000 0.437 273 V N 1.795 121.635 119.914 -0.123 0.000 2.483 273 V HA 0.448 4.567 4.120 -0.001 0.000 0.297 273 V C -0.348 175.716 176.094 -0.051 0.000 1.027 273 V CA -0.932 61.319 62.300 -0.082 0.000 0.855 273 V CB 1.502 33.320 31.823 -0.008 0.000 0.995 273 V HN 0.834 nan 8.190 nan 0.000 0.424 274 C N 4.683 123.978 119.300 -0.009 0.000 2.251 274 C HA 0.409 4.869 4.460 -0.001 0.000 0.323 274 C C 1.342 176.371 174.990 0.065 0.000 1.241 274 C CA -0.410 58.633 59.018 0.042 0.000 1.601 274 C CB -0.419 27.403 27.740 0.137 0.000 2.251 274 C HN 0.963 nan 8.230 nan 0.000 0.488 275 D N 3.439 123.863 120.400 0.040 0.000 2.249 275 D HA 0.038 4.677 4.640 -0.001 0.000 0.205 275 D C 0.565 176.890 176.300 0.042 0.000 0.962 275 D CA 0.975 55.000 54.000 0.041 0.000 0.860 275 D CB 0.247 41.064 40.800 0.028 0.000 0.955 275 D HN 0.635 nan 8.370 nan 0.000 0.505 276 I N 4.207 124.795 120.570 0.030 0.000 2.452 276 I HA 0.061 4.230 4.170 -0.001 0.000 0.287 276 I C -1.998 174.133 176.117 0.024 0.000 1.079 276 I CA -1.651 59.657 61.300 0.013 0.000 1.387 276 I CB 0.685 38.675 38.000 -0.017 0.000 1.404 276 I HN -0.281 nan 8.210 nan 0.000 0.522 277 P HA 0.139 nan 4.420 nan 0.000 0.263 277 P C -0.741 176.556 177.300 -0.005 0.000 1.247 277 P CA 0.461 63.588 63.100 0.045 0.000 0.876 277 P CB 0.462 32.185 31.700 0.039 0.000 0.928 278 L N 3.555 124.765 121.223 -0.022 0.000 2.305 278 L HA 0.733 5.072 4.340 -0.001 0.000 0.261 278 L C 0.541 177.322 176.870 -0.147 0.000 1.100 278 L CA -1.274 53.464 54.840 -0.170 0.000 1.073 278 L CB 1.150 42.963 42.059 -0.409 0.000 1.656 278 L HN 0.123 nan 8.230 nan 0.000 0.536 279 V N -3.894 115.829 119.914 -0.319 0.000 3.159 279 V HA 0.389 4.508 4.120 -0.001 0.000 0.308 279 V C 0.692 176.475 176.094 -0.519 0.000 1.190 279 V CA -0.172 61.962 62.300 -0.276 0.000 1.037 279 V CB 1.110 32.857 31.823 -0.126 0.000 1.060 279 V HN 0.855 nan 8.190 nan 0.000 0.437 280 S N 1.077 116.469 115.700 -0.514 0.000 2.427 280 S HA -0.300 4.170 4.470 -0.001 0.000 0.261 280 S C 1.659 176.095 174.600 -0.273 0.000 1.091 280 S CA 2.169 60.125 58.200 -0.407 0.000 1.251 280 S CB -1.282 61.861 63.200 -0.094 0.000 1.160 280 S HN 1.197 nan 8.310 nan 0.000 0.436 281 V N 3.171 122.951 119.914 -0.224 0.000 2.736 281 V HA -0.207 3.912 4.120 -0.001 0.000 0.262 281 V C 1.867 177.791 176.094 -0.283 0.000 1.114 281 V CA 2.244 64.423 62.300 -0.202 0.000 1.133 281 V CB -0.948 30.779 31.823 -0.159 0.000 0.703 281 V HN 0.521 nan 8.190 nan 0.000 0.495 282 D N -1.138 118.971 120.400 -0.486 0.000 2.349 282 D HA 0.015 4.655 4.640 -0.001 0.000 0.224 282 D C 1.244 177.093 176.300 -0.753 0.000 1.029 282 D CA 0.623 54.243 54.000 -0.634 0.000 0.879 282 D CB 0.138 40.464 40.800 -0.790 0.000 0.906 282 D HN 0.520 nan 8.370 nan 0.000 0.528 283 F N 0.648 120.449 119.950 -0.248 0.000 2.678 283 F HA 0.175 4.701 4.527 -0.001 0.000 0.305 283 F C 1.092 176.841 175.800 -0.085 0.000 1.090 283 F CA -0.488 57.417 58.000 -0.157 0.000 1.272 283 F CB 0.190 39.080 39.000 -0.183 0.000 1.060 283 F HN -0.394 nan 8.300 nan 0.000 0.576 284 R N -0.333 120.155 120.500 -0.020 0.000 2.697 284 R HA -0.053 4.287 4.340 -0.001 0.000 0.265 284 R C 0.778 177.021 176.300 -0.095 0.000 1.009 284 R CA 0.293 56.358 56.100 -0.057 0.000 1.099 284 R CB -0.298 29.929 30.300 -0.121 0.000 0.965 284 R HN 0.295 nan 8.270 nan 0.000 0.428 285 C N 1.427 120.607 119.300 -0.200 0.000 4.028 285 C HA -0.150 4.310 4.460 -0.001 0.000 0.300 285 C C 0.915 175.855 174.990 -0.084 0.000 1.399 285 C CA 0.975 59.666 59.018 -0.544 0.000 2.051 285 C CB -2.384 24.922 27.740 -0.724 0.000 1.318 285 C HN 0.716 nan 8.230 nan 0.000 0.696 286 S N -0.411 115.447 115.700 0.262 0.000 2.422 286 S HA 0.387 4.856 4.470 -0.001 0.000 0.298 286 S C 0.746 175.651 174.600 0.508 0.000 1.118 286 S CA -0.441 58.000 58.200 0.402 0.000 1.083 286 S CB 0.612 64.069 63.200 0.429 0.000 0.971 286 S HN 0.424 nan 8.310 nan 0.000 0.478 287 D N 3.386 124.030 120.400 0.407 0.000 2.378 287 D HA 0.085 4.724 4.640 -0.001 0.000 0.222 287 D C -0.306 176.011 176.300 0.028 0.000 0.980 287 D CA 0.789 54.898 54.000 0.182 0.000 0.907 287 D CB -0.094 40.708 40.800 0.003 0.000 0.899 287 D HN 0.525 nan 8.370 nan 0.000 0.527 288 F N 0.227 120.280 119.950 0.172 0.000 2.410 288 F HA 0.177 4.703 4.527 -0.001 0.000 0.348 288 F C 1.745 177.634 175.800 0.148 0.000 1.106 288 F CA -0.473 57.608 58.000 0.135 0.000 1.163 288 F CB 1.269 40.344 39.000 0.124 0.000 1.129 288 F HN -0.276 nan 8.300 nan 0.000 0.516 289 S N 0.652 116.510 115.700 0.263 0.000 2.507 289 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 289 S C 0.479 175.217 174.600 0.230 0.000 0.988 289 S CA 0.747 59.078 58.200 0.218 0.000 0.944 289 S CB -0.128 63.156 63.200 0.139 0.000 0.762 289 S HN 0.548 nan 8.310 nan 0.000 0.526 290 S N -0.279 115.566 115.700 0.242 0.000 2.560 290 S HA 0.451 4.920 4.470 -0.001 0.000 0.283 290 S C -1.450 173.192 174.600 0.069 0.000 1.141 290 S CA -0.626 57.667 58.200 0.155 0.000 0.902 290 S CB 1.547 64.839 63.200 0.154 0.000 1.104 290 S HN 0.056 nan 8.310 nan 0.000 0.454 291 T N 4.161 118.687 114.554 -0.047 0.000 2.879 291 T HA 0.547 4.896 4.350 -0.001 0.000 0.290 291 T C -0.849 173.706 174.700 -0.242 0.000 0.993 291 T CA -0.385 61.624 62.100 -0.152 0.000 0.975 291 T CB 0.715 69.491 68.868 -0.152 0.000 0.981 291 T HN 0.436 nan 8.240 nan 0.000 0.439 292 I N 2.444 122.821 120.570 -0.322 0.000 2.396 292 I HA 0.259 4.429 4.170 -0.001 0.000 0.292 292 I C 0.628 176.647 176.117 -0.164 0.000 0.999 292 I CA -0.522 60.533 61.300 -0.408 0.000 1.310 292 I CB 0.694 38.309 38.000 -0.641 0.000 1.404 292 I HN 0.518 nan 8.210 nan 0.000 0.496 293 D N 4.448 124.769 120.400 -0.132 0.000 2.422 293 D HA 0.115 4.755 4.640 -0.001 0.000 0.227 293 D C 0.868 177.168 176.300 -0.001 0.000 1.190 293 D CA 0.192 54.221 54.000 0.048 0.000 0.905 293 D CB 0.849 41.708 40.800 0.098 0.000 1.034 293 D HN 0.608 nan 8.370 nan 0.000 0.507 294 S N 2.019 117.733 115.700 0.022 0.000 2.404 294 S HA -0.288 4.182 4.470 -0.001 0.000 0.230 294 S C 2.031 176.650 174.600 0.032 0.000 1.046 294 S CA 1.963 60.181 58.200 0.030 0.000 1.135 294 S CB -0.488 62.737 63.200 0.043 0.000 1.056 294 S HN 0.690 nan 8.310 nan 0.000 0.426 295 S N 1.548 117.274 115.700 0.043 0.000 2.520 295 S HA -0.003 4.467 4.470 -0.001 0.000 0.249 295 S C 1.503 176.121 174.600 0.030 0.000 0.983 295 S CA 0.879 59.103 58.200 0.039 0.000 0.958 295 S CB -0.553 62.676 63.200 0.049 0.000 0.750 295 S HN 0.400 nan 8.310 nan 0.000 0.527 296 L N 0.678 121.912 121.223 0.018 0.000 2.408 296 L HA 0.114 4.453 4.340 -0.001 0.000 0.215 296 L C 0.819 177.679 176.870 -0.017 0.000 1.081 296 L CA 0.214 55.051 54.840 -0.005 0.000 0.840 296 L CB -0.511 41.527 42.059 -0.034 0.000 1.002 296 L HN 0.210 nan 8.230 nan 0.000 0.468 297 T N 2.657 117.203 114.554 -0.013 0.000 2.937 297 T HA 0.251 4.600 4.350 -0.001 0.000 0.316 297 T C -0.105 174.604 174.700 0.015 0.000 1.079 297 T CA 0.366 62.469 62.100 0.005 0.000 1.131 297 T CB 0.377 69.274 68.868 0.049 0.000 1.000 297 T HN 0.224 nan 8.240 nan 0.000 0.549 298 M N -0.068 119.543 119.600 0.018 0.000 2.342 298 M HA 0.472 4.951 4.480 -0.001 0.000 0.260 298 M C -1.801 174.509 176.300 0.017 0.000 1.023 298 M CA -1.007 54.303 55.300 0.016 0.000 0.919 298 M CB 0.772 33.379 32.600 0.010 0.000 2.048 298 M HN 0.192 nan 8.290 nan 0.000 0.479 299 V N 4.201 124.124 119.914 0.015 0.000 2.546 299 V HA 0.330 4.449 4.120 -0.001 0.000 0.284 299 V C 0.513 176.613 176.094 0.010 0.000 1.050 299 V CA -0.327 61.980 62.300 0.013 0.000 0.981 299 V CB 1.544 33.372 31.823 0.008 0.000 0.990 299 V HN 1.061 nan 8.190 nan 0.000 0.474 300 M N 4.101 123.706 119.600 0.010 0.000 2.422 300 M HA 0.396 4.876 4.480 -0.001 0.000 0.219 300 M C 1.552 177.855 176.300 0.006 0.000 1.251 300 M CA 1.717 57.021 55.300 0.008 0.000 1.236 300 M CB -0.189 32.416 32.600 0.008 0.000 1.113 300 M HN 0.638 nan 8.290 nan 0.000 0.478 301 G N -0.895 107.908 108.800 0.006 0.000 3.882 301 G HA2 0.433 4.392 3.960 -0.001 0.000 0.283 301 G HA3 0.433 4.392 3.960 -0.001 0.000 0.283 301 G C 0.826 175.728 174.900 0.004 0.000 1.283 301 G CA 0.185 45.288 45.100 0.005 0.000 1.402 301 G HN 1.013 nan 8.290 nan 0.000 0.618 302 G N 1.375 110.177 108.800 0.003 0.000 2.855 302 G HA2 -0.438 3.522 3.960 -0.001 0.000 0.231 302 G HA3 -0.438 3.522 3.960 -0.001 0.000 0.231 302 G C 1.297 176.198 174.900 0.002 0.000 1.242 302 G CA 1.108 46.209 45.100 0.001 0.000 0.789 302 G HN 0.652 nan 8.290 nan 0.000 0.517 303 D N 0.254 120.656 120.400 0.003 0.000 2.277 303 D HA 0.151 4.790 4.640 -0.001 0.000 0.209 303 D C 1.678 177.983 176.300 0.008 0.000 0.970 303 D CA 0.439 54.441 54.000 0.004 0.000 0.874 303 D CB -0.176 40.626 40.800 0.003 0.000 0.982 303 D HN 0.511 nan 8.370 nan 0.000 0.504 304 M N 2.400 122.005 119.600 0.009 0.000 2.156 304 M HA 0.236 4.715 4.480 -0.001 0.000 0.345 304 M C -1.254 175.057 176.300 0.018 0.000 1.398 304 M CA -0.225 55.084 55.300 0.014 0.000 1.148 304 M CB 0.942 33.549 32.600 0.012 0.000 1.663 304 M HN -0.288 nan 8.290 nan 0.000 0.464 305 V N 5.699 125.629 119.914 0.027 0.000 2.612 305 V HA 0.514 4.633 4.120 -0.001 0.000 0.301 305 V C -0.201 175.922 176.094 0.048 0.000 1.046 305 V CA -0.727 61.595 62.300 0.038 0.000 0.946 305 V CB 1.897 33.749 31.823 0.048 0.000 1.003 305 V HN 0.718 nan 8.190 nan 0.000 0.459 306 K N 2.786 123.213 120.400 0.045 0.000 2.471 306 K HA 0.745 5.064 4.320 -0.001 0.000 0.252 306 K C -1.922 174.694 176.600 0.027 0.000 0.938 306 K CA -0.335 55.974 56.287 0.035 0.000 0.796 306 K CB 2.213 34.721 32.500 0.014 0.000 1.161 306 K HN 0.492 nan 8.250 nan 0.000 0.425 307 V N 2.872 122.794 119.914 0.015 0.000 3.001 307 V HA 0.567 4.686 4.120 -0.001 0.000 0.314 307 V C -0.910 175.072 176.094 -0.185 0.000 1.099 307 V CA -0.892 61.357 62.300 -0.085 0.000 0.989 307 V CB 2.321 34.082 31.823 -0.103 0.000 1.040 307 V HN 0.524 nan 8.190 nan 0.000 0.434 308 V N 1.728 121.448 119.914 -0.324 0.000 2.623 308 V HA 0.863 4.982 4.120 -0.001 0.000 0.304 308 V C -0.157 175.596 176.094 -0.569 0.000 1.054 308 V CA -0.336 61.729 62.300 -0.392 0.000 0.882 308 V CB 1.693 33.304 31.823 -0.354 0.000 1.002 308 V HN 1.087 nan 8.190 nan 0.000 0.424 309 A N 4.041 126.519 122.820 -0.569 0.000 2.380 309 A HA 0.913 5.232 4.320 -0.001 0.000 0.315 309 A C -1.667 175.659 177.584 -0.430 0.000 1.101 309 A CA -0.604 51.112 52.037 -0.534 0.000 0.771 309 A CB 1.224 19.937 19.000 -0.477 0.000 1.287 309 A HN 0.813 nan 8.150 nan 0.000 0.436 310 W N 1.021 122.156 121.300 -0.276 0.000 2.529 310 W HA 0.603 5.263 4.660 -0.001 0.000 0.321 310 W C -0.931 175.539 176.519 -0.082 0.000 1.047 310 W CA -0.180 56.949 57.345 -0.360 0.000 1.216 310 W CB 1.709 30.382 29.460 -1.312 0.000 1.357 310 W HN 0.703 nan 8.180 nan 0.000 0.489 311 Y N 0.524 120.900 120.300 0.126 0.000 2.442 311 Y HA 0.301 4.850 4.550 -0.001 0.000 0.330 311 Y C -1.087 174.934 175.900 0.202 0.000 1.100 311 Y CA -2.494 55.696 58.100 0.150 0.000 1.034 311 Y CB 0.741 39.291 38.460 0.150 0.000 1.285 311 Y HN 0.332 nan 8.280 nan 0.000 0.440 312 D N 4.033 124.544 120.400 0.184 0.000 2.336 312 D HA 0.050 4.689 4.640 -0.001 0.000 0.249 312 D C 0.492 176.863 176.300 0.118 0.000 1.213 312 D CA 0.052 54.120 54.000 0.112 0.000 0.870 312 D CB 0.742 41.688 40.800 0.242 0.000 1.076 312 D HN 0.845 nan 8.370 nan 0.000 0.483 313 N N 4.126 122.800 118.700 -0.044 0.000 2.289 313 N HA -0.169 4.571 4.740 -0.001 0.000 0.184 313 N C 0.848 176.450 175.510 0.154 0.000 1.016 313 N CA 0.895 53.993 53.050 0.081 0.000 0.872 313 N CB 0.141 38.665 38.487 0.062 0.000 0.973 313 N HN 0.576 nan 8.380 nan 0.000 0.433 314 E N 0.484 120.765 120.200 0.136 0.000 2.021 314 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 314 E C 1.736 178.489 176.600 0.255 0.000 0.971 314 E CA 0.131 56.634 56.400 0.172 0.000 0.825 314 E CB -0.413 29.367 29.700 0.134 0.000 0.788 314 E HN 0.352 nan 8.360 nan 0.000 0.460 315 W N 1.987 123.332 121.300 0.074 0.000 2.311 315 W HA -0.212 4.448 4.660 -0.001 0.000 0.326 315 W C 2.241 178.828 176.519 0.113 0.000 1.239 315 W CA 2.199 59.588 57.345 0.074 0.000 1.258 315 W CB -0.715 28.776 29.460 0.052 0.000 1.165 315 W HN 0.162 nan 8.180 nan 0.000 0.466 316 G N -0.116 108.848 108.800 0.273 0.000 2.631 316 G HA2 -0.443 3.517 3.960 -0.001 0.000 0.219 316 G HA3 -0.443 3.517 3.960 -0.001 0.000 0.219 316 G C 1.274 176.228 174.900 0.090 0.000 1.214 316 G CA 1.707 46.916 45.100 0.181 0.000 0.785 316 G HN 0.454 nan 8.290 nan 0.000 0.596 317 Y N 1.774 122.120 120.300 0.076 0.000 2.069 317 Y HA -0.220 4.329 4.550 -0.001 0.000 0.278 317 Y C 3.267 179.162 175.900 -0.009 0.000 1.175 317 Y CA 2.189 60.323 58.100 0.057 0.000 1.134 317 Y CB -0.564 37.953 38.460 0.095 0.000 0.965 317 Y HN 0.235 nan 8.280 nan 0.000 0.498 318 S N -0.056 115.670 115.700 0.044 0.000 2.387 318 S HA -0.259 4.211 4.470 -0.001 0.000 0.230 318 S C 1.873 176.305 174.600 -0.279 0.000 1.035 318 S CA 1.426 59.578 58.200 -0.080 0.000 1.014 318 S CB -0.303 62.830 63.200 -0.112 0.000 0.836 318 S HN 0.530 nan 8.310 nan 0.000 0.466 319 Q N 0.475 120.031 119.800 -0.407 0.000 2.119 319 Q HA 0.048 4.388 4.340 -0.001 0.000 0.201 319 Q C 2.340 178.180 176.000 -0.267 0.000 0.972 319 Q CA 0.911 56.459 55.803 -0.425 0.000 0.847 319 Q CB -0.204 28.272 28.738 -0.438 0.000 0.903 319 Q HN 0.349 nan 8.270 nan 0.000 0.433 320 R N -0.043 120.317 120.500 -0.232 0.000 2.075 320 R HA -0.041 4.298 4.340 -0.001 0.000 0.232 320 R C 2.324 178.493 176.300 -0.219 0.000 1.126 320 R CA 0.686 56.664 56.100 -0.204 0.000 0.963 320 R CB -1.054 29.125 30.300 -0.200 0.000 0.858 320 R HN 0.125 nan 8.270 nan 0.000 0.435 321 V N 1.009 120.743 119.914 -0.299 0.000 2.546 321 V HA -0.178 3.942 4.120 -0.001 0.000 0.254 321 V C 2.301 178.434 176.094 0.065 0.000 1.076 321 V CA 1.412 63.610 62.300 -0.170 0.000 1.087 321 V CB -0.352 31.384 31.823 -0.145 0.000 0.674 321 V HN 0.045 nan 8.190 nan 0.000 0.470 322 V N -0.504 119.398 119.914 -0.019 0.000 3.052 322 V HA -0.062 4.057 4.120 -0.001 0.000 0.254 322 V C 1.893 177.934 176.094 -0.090 0.000 1.100 322 V CA 1.339 63.599 62.300 -0.067 0.000 1.112 322 V CB -0.225 31.372 31.823 -0.376 0.000 0.738 322 V HN 0.514 nan 8.190 nan 0.000 0.469 323 D N 0.207 120.541 120.400 -0.110 0.000 2.137 323 D HA -0.075 4.564 4.640 -0.001 0.000 0.202 323 D C 1.817 178.065 176.300 -0.086 0.000 0.970 323 D CA 0.689 54.630 54.000 -0.099 0.000 0.837 323 D CB -0.136 40.603 40.800 -0.102 0.000 0.981 323 D HN 0.306 nan 8.370 nan 0.000 0.475 324 L N 0.238 121.405 121.223 -0.094 0.000 2.275 324 L HA 0.089 4.429 4.340 -0.001 0.000 0.215 324 L C 1.735 178.531 176.870 -0.123 0.000 1.119 324 L CA 1.170 55.940 54.840 -0.118 0.000 0.790 324 L CB -0.389 41.603 42.059 -0.112 0.000 0.919 324 L HN -0.014 nan 8.230 nan 0.000 0.443 325 A N -1.788 120.998 122.820 -0.057 0.000 2.095 325 A HA -0.010 4.309 4.320 -0.001 0.000 0.212 325 A C 1.836 179.399 177.584 -0.035 0.000 1.162 325 A CA 0.860 52.879 52.037 -0.029 0.000 0.753 325 A CB -0.355 18.695 19.000 0.082 0.000 0.840 325 A HN 0.410 nan 8.150 nan 0.000 0.468 326 D N -0.679 119.693 120.400 -0.046 0.000 2.194 326 D HA -0.041 4.599 4.640 -0.001 0.000 0.204 326 D C 1.742 178.022 176.300 -0.033 0.000 0.964 326 D CA 0.498 54.468 54.000 -0.050 0.000 0.846 326 D CB 0.017 40.779 40.800 -0.064 0.000 0.962 326 D HN 0.287 nan 8.370 nan 0.000 0.490 327 L N 0.102 121.298 121.223 -0.045 0.000 1.948 327 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 327 L C 2.219 179.126 176.870 0.062 0.000 1.074 327 L CA 1.363 56.195 54.840 -0.013 0.000 0.753 327 L CB -0.807 41.207 42.059 -0.075 0.000 0.888 327 L HN -0.069 nan 8.230 nan 0.000 0.432 328 V N 0.458 120.374 119.914 0.003 0.000 2.280 328 V HA -0.449 3.670 4.120 -0.001 0.000 0.258 328 V C 2.715 178.991 176.094 0.304 0.000 1.081 328 V CA 2.211 64.615 62.300 0.174 0.000 1.070 328 V CB -1.710 30.154 31.823 0.068 0.000 0.666 328 V HN 0.669 nan 8.190 nan 0.000 0.450 329 A N -0.605 122.290 122.820 0.126 0.000 1.968 329 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 329 A C 2.002 179.646 177.584 0.100 0.000 1.169 329 A CA 1.821 53.888 52.037 0.050 0.000 0.638 329 A CB -0.712 18.232 19.000 -0.094 0.000 0.812 329 A HN 0.709 nan 8.150 nan 0.000 0.446 330 N N -0.851 117.902 118.700 0.089 0.000 2.494 330 N HA -0.017 4.723 4.740 -0.001 0.000 0.182 330 N C 0.284 175.862 175.510 0.113 0.000 1.076 330 N CA 0.362 53.457 53.050 0.075 0.000 0.908 330 N CB 0.141 38.651 38.487 0.040 0.000 0.967 330 N HN 0.098 nan 8.380 nan 0.000 0.449 331 K N 0.202 120.709 120.400 0.178 0.000 2.861 331 K HA 0.093 4.413 4.320 -0.001 0.000 0.210 331 K C -1.292 175.436 176.600 0.214 0.000 1.112 331 K CA -0.199 56.181 56.287 0.154 0.000 1.076 331 K CB 0.196 32.777 32.500 0.135 0.000 0.853 331 K HN 0.209 nan 8.250 nan 0.000 0.463 332 W N 2.450 123.764 121.300 0.024 0.000 2.632 332 W HA 0.342 5.002 4.660 -0.000 0.000 0.328 332 W C -2.435 174.086 176.519 0.003 0.000 1.044 332 W CA -2.332 55.025 57.345 0.019 0.000 1.225 332 W CB 0.990 30.464 29.460 0.024 0.000 1.396 332 W HN -0.031 nan 8.180 nan 0.000 0.499 333 P HA 0.061 nan 4.420 nan 0.000 0.268 333 P C 0.288 177.720 177.300 0.220 0.000 1.189 333 P CA 0.615 63.762 63.100 0.078 0.000 0.771 333 P CB 0.491 32.138 31.700 -0.089 0.000 0.822 334 G N 1.687 110.557 108.800 0.117 0.000 4.486 334 G HA2 0.401 4.361 3.960 -0.001 0.000 0.306 334 G HA3 0.401 4.361 3.960 -0.001 0.000 0.306 334 G C 0.058 175.004 174.900 0.076 0.000 1.331 334 G CA -0.247 44.915 45.100 0.104 0.000 1.113 334 G HN 0.609 nan 8.290 nan 0.000 0.594 335 L N -1.108 120.169 121.223 0.090 0.000 3.533 335 L HA -0.281 4.058 4.340 -0.001 0.000 0.330 335 L C 0.245 177.135 176.870 0.034 0.000 1.150 335 L CA 1.059 55.936 54.840 0.062 0.000 1.275 335 L CB -0.003 42.092 42.059 0.061 0.000 1.288 335 L HN 0.593 nan 8.230 nan 0.000 0.535 336 E N -0.827 119.388 120.200 0.025 0.000 7.825 336 E HA 0.225 4.575 4.350 -0.001 0.000 0.465 336 E C -0.132 176.472 176.600 0.007 0.000 0.585 336 E CA 2.299 58.707 56.400 0.015 0.000 1.026 336 E CB -0.756 28.953 29.700 0.014 0.000 0.978 336 E HN 1.885 nan 8.360 nan 0.000 0.265 359 K N 0.946 121.352 120.400 0.010 0.000 3.192 359 K HA -0.170 4.150 4.320 -0.001 0.000 0.278 359 K C 0.052 176.673 176.600 0.036 0.000 1.164 359 K CA 0.580 56.885 56.287 0.029 0.000 0.816 359 K CB -1.976 30.540 32.500 0.027 0.000 1.256 359 K HN 0.620 nan 8.250 nan 0.000 0.497 360 L N 0.122 121.340 121.223 -0.008 0.000 2.535 360 L HA -0.142 4.197 4.340 -0.001 0.000 0.301 360 L C 1.101 177.921 176.870 -0.083 0.000 1.275 360 L CA 1.116 55.917 54.840 -0.065 0.000 0.843 360 L CB -0.104 41.879 42.059 -0.127 0.000 1.094 360 L HN 0.287 nan 8.230 nan 0.000 0.532 361 Y N -0.953 119.168 120.300 -0.300 0.000 1.461 361 Y HA -0.006 4.543 4.550 -0.001 0.000 0.053 361 Y C -0.211 175.532 175.900 -0.261 0.000 1.582 361 Y CA -0.012 57.813 58.100 -0.459 0.000 1.228 361 Y CB -0.164 38.169 38.460 -0.212 0.000 4.513 361 Y HN 0.609 nan 8.280 nan 0.000 0.095 362 E N 0.000 120.287 120.200 0.145 0.000 2.725 362 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 362 E CA 0.000 56.455 56.400 0.091 0.000 0.976 362 E CB 0.000 29.774 29.700 0.123 0.000 0.812 362 E HN 0.000 nan 8.360 nan 0.000 0.440