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 3itj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VHNKVTIIGS GPAAHTAAIY LARAEIKPIL YEGMMANGIA AGGQLTTTTE DATA SEQUENCE IENFPGFPDG LTGSELMDRM REQSTKFGTE IITETVSKVD LSSKPFKLWT DATA SEQUENCE EFNEDAEPVT TDAIILATGA SAKRMHLPGE ETYWQKGISA CAVCDGAVPI DATA SEQUENCE FRNKPLAVIG GGDSACEEAQ FLTKYGSKVF MLVRKDHLRA STIMQKRAEK DATA SEQUENCE NEKIEILYNT VALEAKGDGK LLNALRIKNT KKNEETDLPV SGLFYAIGHT DATA SEQUENCE PATKIVAGQV DTDEAGYIKT VPGSSLTSVP GFFAAGDVQD SKYRQAITSA DATA SEQUENCE GSGCMAALDA EKYLTSL 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.144 176.094 0.083 0.000 1.182 1 V CA 0.000 62.331 62.300 0.051 0.000 1.235 1 V CB 0.000 31.852 31.823 0.049 0.000 1.184 2 H N 1.977 121.049 119.070 0.004 0.000 2.609 2 H HA 0.757 5.311 4.556 -0.003 0.000 0.344 2 H C -0.880 174.459 175.328 0.019 0.000 1.040 2 H CA -0.268 55.784 56.048 0.007 0.000 1.216 2 H CB 1.196 30.958 29.762 -0.000 0.000 1.529 2 H HN 0.308 nan 8.280 nan 0.000 0.519 3 N N 3.732 122.082 118.700 -0.584 0.000 2.262 3 N HA 0.166 4.904 4.740 -0.004 0.000 0.295 3 N C 0.251 175.511 175.510 -0.417 0.000 1.161 3 N CA -0.813 52.028 53.050 -0.347 0.000 0.767 3 N CB 2.333 40.742 38.487 -0.130 0.000 1.499 3 N HN 0.585 nan 8.380 nan 0.000 0.476 4 K N 0.066 120.367 120.400 -0.164 0.000 1.984 4 K HA 0.083 4.401 4.320 -0.004 0.000 0.209 4 K C 0.138 176.744 176.600 0.009 0.000 1.046 4 K CA 1.098 57.353 56.287 -0.053 0.000 0.934 4 K CB 0.185 32.693 32.500 0.013 0.000 0.717 4 K HN 0.282 nan 8.250 nan 0.000 0.438 5 V N 1.459 121.388 119.914 0.025 0.000 2.588 5 V HA 0.213 4.330 4.120 -0.004 0.000 0.304 5 V C -0.634 175.497 176.094 0.062 0.000 1.042 5 V CA -0.863 61.479 62.300 0.069 0.000 0.877 5 V CB 1.903 33.764 31.823 0.063 0.000 0.996 5 V HN 0.125 nan 8.190 nan 0.000 0.425 6 T N 5.592 120.206 114.554 0.101 0.000 2.807 6 T HA 0.698 5.046 4.350 -0.004 0.000 0.279 6 T C -0.361 174.397 174.700 0.096 0.000 0.993 6 T CA -0.216 61.955 62.100 0.119 0.000 0.970 6 T CB 1.379 70.349 68.868 0.170 0.000 0.950 6 T HN 0.398 nan 8.240 nan 0.000 0.441 7 I N 3.304 123.923 120.570 0.083 0.000 2.377 7 I HA 0.462 4.630 4.170 -0.004 0.000 0.293 7 I C -0.350 175.811 176.117 0.074 0.000 0.987 7 I CA -0.804 60.518 61.300 0.037 0.000 1.185 7 I CB 1.347 39.341 38.000 -0.010 0.000 1.341 7 I HN 0.459 nan 8.210 nan 0.000 0.455 8 I N 5.608 126.196 120.570 0.030 0.000 2.355 8 I HA 0.738 4.905 4.170 -0.004 0.000 0.288 8 I C 0.372 176.500 176.117 0.018 0.000 0.999 8 I CA -0.267 61.063 61.300 0.050 0.000 1.163 8 I CB 1.329 39.344 38.000 0.026 0.000 1.316 8 I HN 0.809 nan 8.210 nan 0.000 0.454 9 G N 3.836 112.652 108.800 0.026 0.000 2.340 9 G HA2 0.096 4.053 3.960 -0.004 0.000 0.527 9 G HA3 0.096 4.053 3.960 -0.004 0.000 0.527 9 G C -0.399 174.482 174.900 -0.031 0.000 1.381 9 G CA -0.185 44.921 45.100 0.009 0.000 1.001 9 G HN 0.693 nan 8.290 nan 0.000 0.626 10 S N -1.021 114.682 115.700 0.005 0.000 3.073 10 S HA 0.642 5.109 4.470 -0.004 0.000 0.252 10 S C 0.814 175.517 174.600 0.171 0.000 0.953 10 S CA 0.810 59.031 58.200 0.035 0.000 1.105 10 S CB 0.458 63.729 63.200 0.119 0.000 1.070 10 S HN 1.993 nan 8.310 nan 0.000 0.574 11 G N 1.981 110.854 108.800 0.120 0.000 2.828 11 G HA2 0.609 4.567 3.960 -0.004 0.000 0.244 11 G HA3 0.609 4.567 3.960 -0.004 0.000 0.244 11 G C -2.157 172.860 174.900 0.195 0.000 1.365 11 G CA -1.887 43.309 45.100 0.160 0.000 1.041 11 G HN 0.073 nan 8.290 nan 0.000 0.560 12 P HA -0.050 nan 4.420 nan 0.000 0.216 12 P C 1.852 179.249 177.300 0.162 0.000 1.150 12 P CA 2.155 65.355 63.100 0.167 0.000 0.837 12 P CB 0.156 31.962 31.700 0.176 0.000 0.786 13 A N -0.247 122.643 122.820 0.116 0.000 1.898 13 A HA 0.060 4.378 4.320 -0.004 0.000 0.214 13 A C 2.303 179.916 177.584 0.048 0.000 1.183 13 A CA 1.612 53.698 52.037 0.083 0.000 0.622 13 A CB -1.487 17.550 19.000 0.061 0.000 0.824 13 A HN 0.159 nan 8.150 nan 0.000 0.444 14 A N -0.770 122.051 122.820 0.002 0.000 1.883 14 A HA -0.224 4.093 4.320 -0.004 0.000 0.217 14 A C 2.066 179.574 177.584 -0.127 0.000 1.186 14 A CA 1.703 53.687 52.037 -0.089 0.000 0.624 14 A CB -0.994 17.910 19.000 -0.161 0.000 0.822 14 A HN 0.647 nan 8.150 nan 0.000 0.444 15 H N -0.390 118.721 119.070 0.067 0.000 2.423 15 H HA -0.062 4.491 4.556 -0.005 0.000 0.297 15 H C 2.215 177.612 175.328 0.115 0.000 1.075 15 H CA 1.831 57.925 56.048 0.077 0.000 1.342 15 H CB -0.464 29.334 29.762 0.060 0.000 1.395 15 H HN 0.504 nan 8.280 nan 0.000 0.530 16 T N 0.648 115.334 114.554 0.219 0.000 2.857 16 T HA -0.019 4.329 4.350 -0.004 0.000 0.266 16 T C 2.350 177.186 174.700 0.227 0.000 1.048 16 T CA 0.895 63.141 62.100 0.244 0.000 1.139 16 T CB -0.231 68.767 68.868 0.217 0.000 0.874 16 T HN 0.395 nan 8.240 nan 0.000 0.455 17 A N 1.734 124.624 122.820 0.116 0.000 1.877 17 A HA 0.170 4.488 4.320 -0.004 0.000 0.216 17 A C 2.687 180.331 177.584 0.101 0.000 1.186 17 A CA 1.776 53.852 52.037 0.066 0.000 0.620 17 A CB -1.204 17.795 19.000 -0.001 0.000 0.822 17 A HN 0.498 nan 8.150 nan 0.000 0.443 18 A N -0.135 122.736 122.820 0.087 0.000 1.908 18 A HA -0.128 4.189 4.320 -0.004 0.000 0.218 18 A C 2.130 179.802 177.584 0.146 0.000 1.181 18 A CA 1.685 53.779 52.037 0.095 0.000 0.627 18 A CB -0.634 18.412 19.000 0.078 0.000 0.818 18 A HN 0.500 nan 8.150 nan 0.000 0.445 19 I N -2.374 118.311 120.570 0.193 0.000 2.252 19 I HA -0.248 3.920 4.170 -0.004 0.000 0.245 19 I C 2.376 178.515 176.117 0.037 0.000 1.102 19 I CA 1.332 62.737 61.300 0.175 0.000 1.385 19 I CB -0.315 37.797 38.000 0.187 0.000 1.064 19 I HN 0.398 nan 8.210 nan 0.000 0.414 20 Y N 0.452 120.759 120.300 0.012 0.000 2.184 20 Y HA -0.156 4.392 4.550 -0.004 0.000 0.290 20 Y C 2.356 178.234 175.900 -0.038 0.000 1.129 20 Y CA 1.337 59.417 58.100 -0.034 0.000 1.144 20 Y CB -0.297 38.144 38.460 -0.031 0.000 0.995 20 Y HN 0.025 nan 8.280 nan 0.000 0.513 21 L N -1.081 120.226 121.223 0.141 0.000 2.127 21 L HA -0.261 4.077 4.340 -0.004 0.000 0.211 21 L C 2.522 179.417 176.870 0.043 0.000 1.089 21 L CA 1.177 56.056 54.840 0.065 0.000 0.757 21 L CB -0.679 41.408 42.059 0.047 0.000 0.899 21 L HN 0.238 nan 8.230 nan 0.000 0.434 22 A N -0.322 122.530 122.820 0.052 0.000 1.903 22 A HA -0.080 4.238 4.320 -0.004 0.000 0.213 22 A C 2.344 179.935 177.584 0.013 0.000 1.185 22 A CA 0.619 52.694 52.037 0.064 0.000 0.628 22 A CB -0.276 18.807 19.000 0.138 0.000 0.830 22 A HN 0.244 nan 8.150 nan 0.000 0.446 23 R N -0.313 120.130 120.500 -0.094 0.000 2.193 23 R HA -0.037 4.301 4.340 -0.004 0.000 0.229 23 R C 1.948 178.172 176.300 -0.126 0.000 1.110 23 R CA 0.998 56.960 56.100 -0.229 0.000 0.988 23 R CB -0.289 29.740 30.300 -0.451 0.000 0.871 23 R HN 0.483 nan 8.270 nan 0.000 0.458 24 A N 0.592 123.376 122.820 -0.059 0.000 2.251 24 A HA -0.016 4.301 4.320 -0.004 0.000 0.209 24 A C 0.391 177.970 177.584 -0.009 0.000 1.187 24 A CA 0.288 52.310 52.037 -0.023 0.000 0.823 24 A CB 0.198 19.203 19.000 0.009 0.000 0.846 24 A HN 0.299 nan 8.150 nan 0.000 0.486 25 E N -2.625 117.573 120.200 -0.003 0.000 3.169 25 E HA -0.161 4.187 4.350 -0.004 0.000 0.305 25 E C 0.297 176.907 176.600 0.016 0.000 0.912 25 E CA 0.668 57.074 56.400 0.009 0.000 1.029 25 E CB -2.284 27.418 29.700 0.004 0.000 1.514 25 E HN 0.622 nan 8.360 nan 0.000 0.412 26 I N 0.642 121.224 120.570 0.020 0.000 3.728 26 I HA 0.034 4.202 4.170 -0.004 0.000 0.307 26 I C 0.700 176.831 176.117 0.024 0.000 1.276 26 I CA 0.233 61.546 61.300 0.022 0.000 1.285 26 I CB 0.006 38.020 38.000 0.023 0.000 1.038 26 I HN 0.112 nan 8.210 nan 0.000 0.445 27 K N 0.610 121.027 120.400 0.029 0.000 3.451 27 K HA -0.159 4.159 4.320 -0.004 0.000 0.273 27 K C -2.297 174.315 176.600 0.019 0.000 0.944 27 K CA -0.156 56.147 56.287 0.027 0.000 0.734 27 K CB -1.584 30.928 32.500 0.021 0.000 1.437 27 K HN 0.278 nan 8.250 nan 0.000 0.454 28 P HA 0.120 nan 4.420 nan 0.000 0.272 28 P C -0.149 177.152 177.300 0.002 0.000 1.230 28 P CA -0.245 62.866 63.100 0.018 0.000 0.788 28 P CB 0.630 32.346 31.700 0.027 0.000 0.949 29 I N 2.335 122.901 120.570 -0.007 0.000 2.359 29 I HA 0.369 4.537 4.170 -0.004 0.000 0.294 29 I C 0.476 176.568 176.117 -0.042 0.000 0.987 29 I CA -0.994 60.275 61.300 -0.053 0.000 1.225 29 I CB 0.387 38.358 38.000 -0.049 0.000 1.366 29 I HN 0.332 nan 8.210 nan 0.000 0.466 30 L N 6.963 128.128 121.223 -0.098 0.000 2.341 30 L HA 0.509 4.846 4.340 -0.004 0.000 0.278 30 L C -1.536 175.262 176.870 -0.121 0.000 1.005 30 L CA -0.626 54.175 54.840 -0.065 0.000 0.818 30 L CB 1.495 43.501 42.059 -0.088 0.000 1.259 30 L HN 0.387 nan 8.230 nan 0.000 0.418 31 Y N 3.445 123.731 120.300 -0.022 0.000 2.434 31 Y HA 0.180 4.727 4.550 -0.005 0.000 0.341 31 Y C 1.059 176.954 175.900 -0.008 0.000 0.965 31 Y CA -0.398 57.700 58.100 -0.004 0.000 1.205 31 Y CB 1.163 39.625 38.460 0.004 0.000 1.121 31 Y HN 0.678 nan 8.280 nan 0.000 0.507 32 E N 2.084 122.345 120.200 0.101 0.000 2.474 32 E HA 0.311 4.658 4.350 -0.004 0.000 0.194 32 E C 0.916 177.573 176.600 0.095 0.000 1.041 32 E CA 0.231 56.680 56.400 0.081 0.000 0.874 32 E CB 0.331 30.089 29.700 0.096 0.000 0.914 32 E HN 0.705 nan 8.360 nan 0.000 0.498 33 G N 2.308 111.182 108.800 0.124 0.000 2.881 33 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.681 33 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.681 33 G C -0.129 174.822 174.900 0.084 0.000 1.567 33 G CA 0.075 45.239 45.100 0.107 0.000 1.013 33 G HN 0.349 nan 8.290 nan 0.000 0.580 34 M N -0.027 119.621 119.600 0.080 0.000 2.061 34 M HA 0.726 5.204 4.480 -0.004 0.000 0.346 34 M C 0.875 177.207 176.300 0.053 0.000 1.112 34 M CA -0.720 54.621 55.300 0.068 0.000 1.021 34 M CB 1.490 34.139 32.600 0.080 0.000 1.530 34 M HN 0.727 nan 8.290 nan 0.000 0.437 35 M N 1.650 121.275 119.600 0.042 0.000 2.212 35 M HA -0.212 4.266 4.480 -0.004 0.000 0.193 35 M C -0.190 176.121 176.300 0.018 0.000 0.493 35 M CA 0.501 55.818 55.300 0.028 0.000 0.427 35 M CB -0.925 31.690 32.600 0.024 0.000 1.120 35 M HN 1.005 nan 8.290 nan 0.000 0.929 36 A N 1.679 124.512 122.820 0.022 0.000 2.492 36 A HA 0.351 4.669 4.320 -0.004 0.000 0.254 36 A C 1.107 178.690 177.584 -0.002 0.000 1.091 36 A CA 0.163 52.204 52.037 0.007 0.000 0.768 36 A CB 0.122 19.131 19.000 0.017 0.000 1.028 36 A HN 0.773 nan 8.150 nan 0.000 0.498 37 N N 1.684 120.374 118.700 -0.017 0.000 2.707 37 N HA -0.258 4.480 4.740 -0.004 0.000 0.253 37 N C 0.972 176.469 175.510 -0.021 0.000 0.998 37 N CA 1.735 54.771 53.050 -0.023 0.000 0.751 37 N CB -1.518 36.954 38.487 -0.024 0.000 0.920 37 N HN 2.006 nan 8.380 nan 0.000 0.539 38 G N -1.247 107.540 108.800 -0.021 0.000 2.189 38 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.267 38 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.267 38 G C 0.047 174.938 174.900 -0.015 0.000 0.975 38 G CA 0.659 45.742 45.100 -0.028 0.000 0.644 38 G HN 0.573 nan 8.290 nan 0.000 0.537 39 I N 1.133 121.704 120.570 0.000 0.000 2.411 39 I HA 0.639 4.807 4.170 -0.004 0.000 0.284 39 I C 0.899 177.033 176.117 0.027 0.000 1.012 39 I CA -0.529 60.780 61.300 0.015 0.000 1.119 39 I CB 1.572 39.587 38.000 0.024 0.000 1.261 39 I HN 0.299 nan 8.210 nan 0.000 0.448 40 A N 4.705 127.543 122.820 0.029 0.000 2.614 40 A HA 0.379 4.697 4.320 -0.004 0.000 0.231 40 A C 0.986 178.598 177.584 0.046 0.000 1.076 40 A CA 0.208 52.267 52.037 0.035 0.000 0.767 40 A CB 0.036 19.055 19.000 0.031 0.000 1.012 40 A HN 0.966 nan 8.150 nan 0.000 0.512 41 A N 0.383 123.234 122.820 0.052 0.000 2.598 41 A HA 0.439 4.757 4.320 -0.004 0.000 0.239 41 A C 1.744 179.370 177.584 0.070 0.000 1.032 41 A CA 1.275 53.354 52.037 0.070 0.000 0.760 41 A CB -0.900 18.140 19.000 0.066 0.000 0.946 41 A HN 2.821 nan 8.150 nan 0.000 0.512 42 G N 1.086 109.950 108.800 0.108 0.000 2.278 42 G HA2 0.378 4.336 3.960 -0.004 0.000 0.210 42 G HA3 0.378 4.336 3.960 -0.004 0.000 0.210 42 G C 1.528 176.479 174.900 0.084 0.000 1.000 42 G CA 0.677 45.830 45.100 0.088 0.000 0.635 42 G HN 3.171 nan 8.290 nan 0.000 0.495 43 G N -0.502 108.343 108.800 0.076 0.000 2.660 43 G HA2 0.122 4.080 3.960 -0.004 0.000 0.247 43 G HA3 0.122 4.080 3.960 -0.004 0.000 0.247 43 G C 0.435 175.379 174.900 0.072 0.000 1.328 43 G CA 0.824 45.968 45.100 0.074 0.000 0.884 43 G HN 1.328 nan 8.290 nan 0.000 0.531 44 Q N -1.013 118.837 119.800 0.083 0.000 2.308 44 Q HA -0.103 4.235 4.340 -0.004 0.000 0.209 44 Q C 2.440 178.508 176.000 0.113 0.000 0.985 44 Q CA 1.863 57.728 55.803 0.103 0.000 0.881 44 Q CB -0.198 28.612 28.738 0.120 0.000 0.917 44 Q HN 0.490 nan 8.270 nan 0.000 0.443 45 L N 0.243 121.515 121.223 0.081 0.000 2.217 45 L HA -0.080 4.258 4.340 -0.004 0.000 0.211 45 L C 2.475 179.376 176.870 0.052 0.000 1.107 45 L CA 1.984 56.859 54.840 0.058 0.000 0.783 45 L CB -1.181 40.881 42.059 0.005 0.000 0.919 45 L HN 0.433 nan 8.230 nan 0.000 0.442 46 T N -4.463 110.123 114.554 0.053 0.000 3.025 46 T HA -0.134 4.213 4.350 -0.004 0.000 0.270 46 T C 1.533 176.295 174.700 0.104 0.000 1.126 46 T CA 1.434 63.565 62.100 0.053 0.000 1.105 46 T CB -0.605 68.288 68.868 0.041 0.000 0.884 46 T HN 0.444 nan 8.240 nan 0.000 0.522 47 T N -2.548 112.103 114.554 0.162 0.000 3.022 47 T HA 0.235 4.583 4.350 -0.004 0.000 0.250 47 T C 0.890 175.824 174.700 0.389 0.000 1.060 47 T CA 0.064 62.345 62.100 0.301 0.000 1.013 47 T CB 0.164 69.218 68.868 0.309 0.000 0.982 47 T HN 0.338 nan 8.240 nan 0.000 0.508 48 T N 1.371 116.050 114.554 0.207 0.000 2.884 48 T HA 0.496 4.844 4.350 -0.004 0.000 0.277 48 T C 1.411 176.123 174.700 0.019 0.000 0.976 48 T CA 0.261 62.410 62.100 0.082 0.000 0.956 48 T CB 1.530 70.430 68.868 0.054 0.000 1.113 48 T HN 0.434 nan 8.240 nan 0.000 0.554 49 T N -0.656 113.873 114.554 -0.042 0.000 3.395 49 T HA 0.370 4.718 4.350 -0.004 0.000 0.230 49 T C 0.318 174.992 174.700 -0.043 0.000 0.958 49 T CA -0.206 61.866 62.100 -0.046 0.000 1.377 49 T CB -0.188 68.634 68.868 -0.077 0.000 1.124 49 T HN 0.451 nan 8.240 nan 0.000 0.425 50 E N 1.375 121.549 120.200 -0.043 0.000 2.216 50 E HA 0.485 4.833 4.350 -0.004 0.000 0.279 50 E C -1.057 175.537 176.600 -0.010 0.000 0.997 50 E CA -0.449 55.933 56.400 -0.031 0.000 0.817 50 E CB 1.667 31.354 29.700 -0.022 0.000 1.096 50 E HN 0.449 nan 8.360 nan 0.000 0.393 51 I N 1.905 122.466 120.570 -0.015 0.000 2.315 51 I HA 0.112 4.280 4.170 -0.004 0.000 0.291 51 I C 1.177 177.338 176.117 0.073 0.000 1.006 51 I CA 0.165 61.486 61.300 0.036 0.000 1.265 51 I CB 0.924 38.940 38.000 0.027 0.000 1.387 51 I HN 0.432 nan 8.210 nan 0.000 0.475 52 E N 3.231 123.490 120.200 0.098 0.000 2.476 52 E HA 0.008 4.356 4.350 -0.004 0.000 0.199 52 E C 0.390 177.081 176.600 0.153 0.000 1.021 52 E CA 0.225 56.695 56.400 0.117 0.000 0.907 52 E CB 0.171 29.922 29.700 0.085 0.000 0.974 52 E HN 0.732 nan 8.360 nan 0.000 0.489 53 N N -0.053 118.750 118.700 0.172 0.000 2.200 53 N HA -0.006 4.732 4.740 -0.004 0.000 0.224 53 N C -0.456 175.170 175.510 0.194 0.000 1.179 53 N CA -0.364 52.782 53.050 0.160 0.000 0.877 53 N CB -0.284 38.282 38.487 0.132 0.000 1.072 53 N HN -0.068 nan 8.380 nan 0.000 0.519 54 F N 3.748 123.772 119.950 0.124 0.000 2.413 54 F HA 0.397 4.924 4.527 -0.002 0.000 0.359 54 F C -1.924 174.026 175.800 0.249 0.000 1.122 54 F CA -2.264 55.837 58.000 0.168 0.000 1.160 54 F CB 0.682 39.769 39.000 0.145 0.000 1.146 54 F HN -0.066 nan 8.300 nan 0.000 0.514 55 P HA 0.154 nan 4.420 nan 0.000 0.266 55 P C 0.496 177.828 177.300 0.054 0.000 1.195 55 P CA 0.848 63.935 63.100 -0.023 0.000 0.768 55 P CB 0.926 32.542 31.700 -0.140 0.000 0.838 56 G N 1.569 110.351 108.800 -0.031 0.000 2.179 56 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.220 56 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.220 56 G C -0.138 174.394 174.900 -0.614 0.000 0.990 56 G CA -0.505 44.437 45.100 -0.265 0.000 0.646 56 G HN 0.421 nan 8.290 nan 0.000 0.517 57 F N 1.698 121.722 119.950 0.123 0.000 2.389 57 F HA 0.389 4.915 4.527 -0.002 0.000 0.327 57 F C -0.743 175.101 175.800 0.074 0.000 1.204 57 F CA -1.769 56.292 58.000 0.101 0.000 1.209 57 F CB 1.408 40.482 39.000 0.124 0.000 1.460 57 F HN -0.073 nan 8.300 nan 0.000 0.537 58 P HA -0.157 nan 4.420 nan 0.000 0.223 58 P C 0.538 177.897 177.300 0.098 0.000 1.144 58 P CA 1.380 64.529 63.100 0.082 0.000 0.783 58 P CB 0.446 32.166 31.700 0.032 0.000 0.771 59 D N -1.212 119.266 120.400 0.129 0.000 2.367 59 D HA 0.274 4.911 4.640 -0.004 0.000 0.207 59 D C 1.033 177.399 176.300 0.111 0.000 1.034 59 D CA 1.017 55.080 54.000 0.105 0.000 0.861 59 D CB 0.216 41.073 40.800 0.096 0.000 0.943 59 D HN 0.151 nan 8.370 nan 0.000 0.515 60 G N 0.497 109.395 108.800 0.164 0.000 2.781 60 G HA2 0.012 3.970 3.960 -0.004 0.000 0.683 60 G HA3 0.012 3.970 3.960 -0.004 0.000 0.683 60 G C -0.713 174.226 174.900 0.066 0.000 1.390 60 G CA -0.310 44.861 45.100 0.118 0.000 0.850 60 G HN 0.566 nan 8.290 nan 0.000 0.557 61 L N -3.478 117.723 121.223 -0.038 0.000 2.710 61 L HA 0.815 5.152 4.340 -0.004 0.000 0.260 61 L C 0.147 176.943 176.870 -0.124 0.000 0.993 61 L CA -0.918 53.857 54.840 -0.108 0.000 0.877 61 L CB 1.114 43.028 42.059 -0.241 0.000 1.461 61 L HN 0.868 nan 8.230 nan 0.000 0.413 62 T N 1.272 115.763 114.554 -0.105 0.000 2.946 62 T HA 0.094 4.442 4.350 -0.004 0.000 0.312 62 T C 1.387 176.008 174.700 -0.131 0.000 1.066 62 T CA 0.776 62.820 62.100 -0.094 0.000 1.138 62 T CB 1.162 69.985 68.868 -0.074 0.000 1.014 62 T HN 0.929 nan 8.240 nan 0.000 0.544 63 G N 2.183 110.929 108.800 -0.090 0.000 2.476 63 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.218 63 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.218 63 G C 1.852 176.691 174.900 -0.102 0.000 1.164 63 G CA 0.996 46.041 45.100 -0.091 0.000 0.768 63 G HN 0.670 nan 8.290 nan 0.000 0.560 64 S N 0.438 116.096 115.700 -0.070 0.000 2.368 64 S HA -0.086 4.382 4.470 -0.004 0.000 0.225 64 S C 2.114 176.649 174.600 -0.107 0.000 1.030 64 S CA 1.459 59.617 58.200 -0.070 0.000 0.999 64 S CB -0.254 62.923 63.200 -0.039 0.000 0.844 64 S HN 0.587 nan 8.310 nan 0.000 0.459 65 E N 0.497 120.624 120.200 -0.122 0.000 2.118 65 E HA -0.163 4.184 4.350 -0.004 0.000 0.195 65 E C 2.032 178.511 176.600 -0.202 0.000 0.992 65 E CA 1.057 57.373 56.400 -0.139 0.000 0.804 65 E CB -0.170 29.449 29.700 -0.135 0.000 0.741 65 E HN 0.314 nan 8.360 nan 0.000 0.458 66 L N 0.015 121.073 121.223 -0.275 0.000 2.095 66 L HA -0.097 4.240 4.340 -0.004 0.000 0.204 66 L C 1.936 178.629 176.870 -0.295 0.000 1.080 66 L CA 1.466 56.072 54.840 -0.390 0.000 0.759 66 L CB -0.180 41.538 42.059 -0.569 0.000 0.914 66 L HN 0.094 nan 8.230 nan 0.000 0.439 67 M N -0.435 119.024 119.600 -0.234 0.000 2.159 67 M HA -0.165 4.313 4.480 -0.004 0.000 0.263 67 M C 1.883 178.042 176.300 -0.235 0.000 1.063 67 M CA 1.272 56.448 55.300 -0.206 0.000 1.110 67 M CB -1.452 31.075 32.600 -0.122 0.000 1.374 67 M HN 0.275 nan 8.290 nan 0.000 0.411 68 D N 0.096 120.391 120.400 -0.175 0.000 2.123 68 D HA -0.137 4.501 4.640 -0.004 0.000 0.196 68 D C 2.239 178.445 176.300 -0.157 0.000 0.992 68 D CA 1.093 55.003 54.000 -0.150 0.000 0.833 68 D CB -0.199 40.538 40.800 -0.104 0.000 0.954 68 D HN 0.368 nan 8.370 nan 0.000 0.455 69 R N -0.174 120.237 120.500 -0.149 0.000 2.073 69 R HA -0.015 4.323 4.340 -0.004 0.000 0.234 69 R C 2.537 178.768 176.300 -0.115 0.000 1.134 69 R CA 0.966 57.002 56.100 -0.107 0.000 0.952 69 R CB -0.184 30.064 30.300 -0.086 0.000 0.850 69 R HN 0.235 nan 8.270 nan 0.000 0.433 70 M N -0.339 119.158 119.600 -0.172 0.000 2.117 70 M HA -0.186 4.292 4.480 -0.004 0.000 0.262 70 M C 2.439 178.567 176.300 -0.287 0.000 1.065 70 M CA 1.557 56.756 55.300 -0.168 0.000 1.114 70 M CB -0.428 32.068 32.600 -0.173 0.000 1.361 70 M HN 0.114 nan 8.290 nan 0.000 0.408 71 R N 0.690 120.881 120.500 -0.515 0.000 2.096 71 R HA -0.162 4.176 4.340 -0.004 0.000 0.235 71 R C 1.780 177.989 176.300 -0.152 0.000 1.127 71 R CA 1.592 57.428 56.100 -0.441 0.000 0.968 71 R CB -0.030 30.058 30.300 -0.354 0.000 0.861 71 R HN 0.444 nan 8.270 nan 0.000 0.440 72 E N -0.230 119.885 120.200 -0.142 0.000 2.150 72 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 72 E C 1.985 178.499 176.600 -0.143 0.000 0.985 72 E CA 0.988 57.318 56.400 -0.118 0.000 0.814 72 E CB 0.060 29.695 29.700 -0.108 0.000 0.752 72 E HN 0.396 nan 8.360 nan 0.000 0.466 73 Q N 0.157 119.895 119.800 -0.104 0.000 2.119 73 Q HA -0.117 4.221 4.340 -0.004 0.000 0.201 73 Q C 2.087 178.080 176.000 -0.013 0.000 0.972 73 Q CA 1.363 57.113 55.803 -0.089 0.000 0.847 73 Q CB 0.188 28.966 28.738 0.066 0.000 0.903 73 Q HN 0.090 nan 8.270 nan 0.000 0.433 74 S N -0.230 115.519 115.700 0.082 0.000 2.355 74 S HA -0.123 4.345 4.470 -0.004 0.000 0.222 74 S C 1.947 176.597 174.600 0.083 0.000 1.031 74 S CA 1.572 59.874 58.200 0.170 0.000 0.993 74 S CB -0.426 62.936 63.200 0.272 0.000 0.859 74 S HN 0.465 nan 8.310 nan 0.000 0.453 75 T N 3.011 117.569 114.554 0.006 0.000 2.643 75 T HA -0.156 4.191 4.350 -0.004 0.000 0.264 75 T C 1.921 176.568 174.700 -0.088 0.000 1.045 75 T CA 1.682 63.766 62.100 -0.027 0.000 1.155 75 T CB -0.394 68.445 68.868 -0.049 0.000 0.863 75 T HN 0.636 nan 8.240 nan 0.000 0.420 76 K N 0.588 120.850 120.400 -0.229 0.000 2.211 76 K HA -0.089 4.229 4.320 -0.004 0.000 0.204 76 K C 1.372 177.772 176.600 -0.332 0.000 1.047 76 K CA 1.451 57.532 56.287 -0.344 0.000 0.935 76 K CB -0.437 31.757 32.500 -0.511 0.000 0.728 76 K HN 0.284 nan 8.250 nan 0.000 0.452 77 F N 0.442 120.390 119.950 -0.003 0.000 2.797 77 F HA 0.284 4.809 4.527 -0.003 0.000 0.302 77 F C 1.547 177.344 175.800 -0.004 0.000 1.130 77 F CA 0.385 58.380 58.000 -0.008 0.000 1.387 77 F CB 0.850 39.840 39.000 -0.016 0.000 1.107 77 F HN 0.410 nan 8.300 nan 0.000 0.577 78 G N -0.681 108.197 108.800 0.131 0.000 2.273 78 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.162 78 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.162 78 G C 0.281 175.217 174.900 0.060 0.000 1.006 78 G CA -0.293 44.857 45.100 0.084 0.000 0.704 78 G HN 0.141 nan 8.290 nan 0.000 0.487 79 T N 1.429 116.025 114.554 0.069 0.000 2.870 79 T HA 0.398 4.746 4.350 -0.004 0.000 0.300 79 T C 0.175 174.883 174.700 0.014 0.000 0.989 79 T CA 0.380 62.509 62.100 0.047 0.000 1.139 79 T CB 1.562 70.473 68.868 0.071 0.000 0.920 79 T HN 0.373 nan 8.240 nan 0.000 0.537 80 E N 4.097 124.289 120.200 -0.013 0.000 2.044 80 E HA 0.262 4.610 4.350 -0.004 0.000 0.282 80 E C -0.696 175.855 176.600 -0.081 0.000 1.031 80 E CA -0.428 55.946 56.400 -0.043 0.000 0.824 80 E CB 0.295 29.964 29.700 -0.052 0.000 1.076 80 E HN 0.550 nan 8.360 nan 0.000 0.395 81 I N 6.471 127.003 120.570 -0.064 0.000 2.315 81 I HA 0.242 4.410 4.170 -0.004 0.000 0.291 81 I C -0.059 175.984 176.117 -0.123 0.000 1.006 81 I CA -0.502 60.753 61.300 -0.074 0.000 1.265 81 I CB 0.972 38.976 38.000 0.006 0.000 1.387 81 I HN 0.480 nan 8.210 nan 0.000 0.475 82 I N 5.753 126.178 120.570 -0.242 0.000 2.339 82 I HA 0.176 4.344 4.170 -0.004 0.000 0.290 82 I C 0.384 176.447 176.117 -0.090 0.000 0.994 82 I CA -0.350 60.804 61.300 -0.242 0.000 1.191 82 I CB 1.432 39.097 38.000 -0.558 0.000 1.343 82 I HN 0.479 nan 8.210 nan 0.000 0.458 83 T N 5.922 120.472 114.554 -0.006 0.000 4.309 83 T HA 0.230 4.577 4.350 -0.004 0.000 0.242 83 T C -0.070 174.689 174.700 0.098 0.000 1.142 83 T CA 0.018 62.148 62.100 0.050 0.000 1.042 83 T CB -0.751 68.142 68.868 0.041 0.000 1.366 83 T HN 0.563 nan 8.240 nan 0.000 0.942 84 E N 0.238 120.536 120.200 0.164 0.000 2.408 84 E HA 0.365 4.712 4.350 -0.004 0.000 0.275 84 E C -0.815 175.917 176.600 0.220 0.000 0.935 84 E CA -0.881 55.641 56.400 0.204 0.000 0.775 84 E CB 1.651 31.504 29.700 0.255 0.000 1.277 84 E HN 0.046 nan 8.360 nan 0.000 0.455 85 T N 1.243 115.865 114.554 0.113 0.000 2.767 85 T HA 0.241 4.588 4.350 -0.004 0.000 0.288 85 T C -0.186 174.497 174.700 -0.028 0.000 0.963 85 T CA -0.532 61.593 62.100 0.042 0.000 1.019 85 T CB 0.695 69.556 68.868 -0.011 0.000 0.923 85 T HN 0.109 nan 8.240 nan 0.000 0.468 86 V N 4.251 124.109 119.914 -0.093 0.000 2.521 86 V HA 0.167 4.284 4.120 -0.004 0.000 0.286 86 V C 1.246 177.287 176.094 -0.088 0.000 1.034 86 V CA 0.231 62.427 62.300 -0.173 0.000 1.045 86 V CB 1.064 32.744 31.823 -0.238 0.000 0.974 86 V HN 1.128 nan 8.190 nan 0.000 0.480 87 S N 2.920 118.583 115.700 -0.062 0.000 2.603 87 S HA 0.337 4.805 4.470 -0.004 0.000 0.232 87 S C 0.197 174.779 174.600 -0.030 0.000 1.016 87 S CA -0.365 57.795 58.200 -0.067 0.000 0.976 87 S CB 0.243 63.373 63.200 -0.116 0.000 0.921 87 S HN 0.669 nan 8.310 nan 0.000 0.516 88 K N 1.206 121.639 120.400 0.054 0.000 2.575 88 K HA 0.429 4.747 4.320 -0.004 0.000 0.255 88 K C -1.732 175.053 176.600 0.308 0.000 0.953 88 K CA -0.463 55.897 56.287 0.122 0.000 0.840 88 K CB 2.239 34.725 32.500 -0.023 0.000 1.303 88 K HN 0.223 nan 8.250 nan 0.000 0.438 89 V N -0.266 119.746 119.914 0.163 0.000 2.823 89 V HA 0.699 4.816 4.120 -0.004 0.000 0.312 89 V C -1.346 174.811 176.094 0.105 0.000 1.072 89 V CA -0.639 61.734 62.300 0.121 0.000 0.937 89 V CB 1.927 33.742 31.823 -0.015 0.000 1.013 89 V HN 0.799 nan 8.190 nan 0.000 0.430 90 D N 2.880 123.355 120.400 0.126 0.000 2.505 90 D HA 0.444 5.082 4.640 -0.004 0.000 0.250 90 D C 0.305 176.642 176.300 0.061 0.000 1.164 90 D CA -0.396 53.673 54.000 0.115 0.000 0.870 90 D CB 1.630 42.584 40.800 0.256 0.000 1.160 90 D HN 0.619 nan 8.370 nan 0.000 0.549 91 L N 2.585 123.763 121.223 -0.075 0.000 2.611 91 L HA 0.067 4.404 4.340 -0.004 0.000 0.229 91 L C 1.896 178.842 176.870 0.128 0.000 1.137 91 L CA 0.146 54.911 54.840 -0.125 0.000 0.901 91 L CB -0.134 41.660 42.059 -0.443 0.000 1.098 91 L HN 0.346 nan 8.230 nan 0.000 0.456 92 S N -1.471 114.297 115.700 0.114 0.000 2.470 92 S HA 0.023 4.490 4.470 -0.004 0.000 0.225 92 S C 0.889 175.561 174.600 0.120 0.000 1.006 92 S CA 0.190 58.442 58.200 0.087 0.000 0.934 92 S CB -0.002 63.233 63.200 0.059 0.000 0.778 92 S HN 0.415 nan 8.310 nan 0.000 0.517 93 S N -0.696 115.104 115.700 0.168 0.000 2.638 93 S HA 0.802 5.270 4.470 -0.004 0.000 0.274 93 S C -0.856 173.819 174.600 0.125 0.000 1.157 93 S CA -0.680 57.595 58.200 0.125 0.000 0.826 93 S CB 1.420 64.669 63.200 0.083 0.000 1.139 93 S HN 0.590 nan 8.310 nan 0.000 0.474 94 K N 1.110 121.526 120.400 0.027 0.000 2.182 94 K HA 0.867 5.185 4.320 -0.004 0.000 0.262 94 K C -2.610 173.979 176.600 -0.019 0.000 0.957 94 K CA -1.887 54.351 56.287 -0.081 0.000 0.842 94 K CB -0.394 32.027 32.500 -0.131 0.000 1.099 94 K HN 0.762 nan 8.250 nan 0.000 0.438 95 P HA 0.461 nan 4.420 nan 0.000 0.276 95 P C -0.720 176.595 177.300 0.025 0.000 1.244 95 P CA -0.654 62.414 63.100 -0.053 0.000 0.801 95 P CB 0.270 32.032 31.700 0.103 0.000 1.006 96 F N 0.529 120.520 119.950 0.070 0.000 2.535 96 F HA 0.211 4.736 4.527 -0.004 0.000 0.332 96 F C 1.397 177.183 175.800 -0.024 0.000 1.208 96 F CA 0.300 58.322 58.000 0.037 0.000 1.330 96 F CB -0.062 38.974 39.000 0.062 0.000 1.167 96 F HN 0.148 nan 8.300 nan 0.000 0.597 97 K N 2.318 122.816 120.400 0.164 0.000 2.397 97 K HA 0.709 5.026 4.320 -0.004 0.000 0.253 97 K C -1.291 175.165 176.600 -0.239 0.000 0.932 97 K CA -0.735 55.473 56.287 -0.131 0.000 0.795 97 K CB 2.202 34.622 32.500 -0.134 0.000 1.159 97 K HN 0.491 nan 8.250 nan 0.000 0.424 98 L N -1.478 119.442 121.223 -0.505 0.000 2.303 98 L HA 0.829 5.167 4.340 -0.004 0.000 0.256 98 L C -1.502 174.924 176.870 -0.740 0.000 1.034 98 L CA -0.956 53.615 54.840 -0.449 0.000 0.832 98 L CB 1.200 43.119 42.059 -0.233 0.000 1.403 98 L HN 0.542 nan 8.230 nan 0.000 0.419 99 W N -1.207 120.026 121.300 -0.112 0.000 3.107 99 W HA 0.740 5.396 4.660 -0.005 0.000 0.331 99 W C -0.543 175.889 176.519 -0.146 0.000 1.204 99 W CA -0.620 56.673 57.345 -0.087 0.000 1.184 99 W CB 1.497 30.927 29.460 -0.050 0.000 1.421 99 W HN 0.707 nan 8.180 nan 0.000 0.544 100 T N -2.393 112.226 114.554 0.108 0.000 2.929 100 T HA 0.414 4.762 4.350 -0.004 0.000 0.284 100 T C -0.110 174.606 174.700 0.027 0.000 1.014 100 T CA -0.833 61.284 62.100 0.029 0.000 1.051 100 T CB 1.869 70.779 68.868 0.070 0.000 1.028 100 T HN 0.521 nan 8.240 nan 0.000 0.485 101 E N 0.729 120.878 120.200 -0.085 0.000 2.708 101 E HA -0.042 4.305 4.350 -0.004 0.000 0.260 101 E C -0.398 176.078 176.600 -0.208 0.000 0.937 101 E CA 0.505 56.725 56.400 -0.299 0.000 0.953 101 E CB -0.258 29.149 29.700 -0.489 0.000 0.915 101 E HN 0.760 nan 8.360 nan 0.000 0.487 102 F N 1.432 121.399 119.950 0.027 0.000 2.619 102 F HA -0.335 4.188 4.527 -0.006 0.000 0.425 102 F C 0.442 176.266 175.800 0.040 0.000 0.575 102 F CA 0.974 58.989 58.000 0.025 0.000 1.289 102 F CB -1.162 37.854 39.000 0.028 0.000 1.859 102 F HN 0.555 nan 8.300 nan 0.000 0.280 103 N N 0.198 119.014 118.700 0.193 0.000 2.497 103 N HA 0.151 4.889 4.740 -0.004 0.000 0.284 103 N C 0.408 176.029 175.510 0.184 0.000 1.459 103 N CA -0.243 52.916 53.050 0.181 0.000 0.899 103 N CB 0.278 38.878 38.487 0.189 0.000 1.316 103 N HN 0.287 nan 8.380 nan 0.000 0.500 104 E N 0.266 120.524 120.200 0.097 0.000 2.515 104 E HA -0.108 4.240 4.350 -0.004 0.000 0.201 104 E C 0.318 176.903 176.600 -0.025 0.000 1.071 104 E CA 0.643 57.047 56.400 0.007 0.000 0.880 104 E CB 0.191 29.791 29.700 -0.166 0.000 0.828 104 E HN 0.417 nan 8.360 nan 0.000 0.540 105 D N 0.614 121.056 120.400 0.071 0.000 2.301 105 D HA 0.054 4.692 4.640 -0.004 0.000 0.206 105 D C 0.779 177.169 176.300 0.149 0.000 0.979 105 D CA 0.219 54.254 54.000 0.059 0.000 0.874 105 D CB 0.147 40.978 40.800 0.053 0.000 0.968 105 D HN 0.057 nan 8.370 nan 0.000 0.510 106 A N 1.004 123.952 122.820 0.214 0.000 2.386 106 A HA 0.403 4.721 4.320 -0.004 0.000 0.246 106 A C 0.661 178.442 177.584 0.328 0.000 1.089 106 A CA 0.205 52.376 52.037 0.224 0.000 0.790 106 A CB -0.175 18.936 19.000 0.185 0.000 1.042 106 A HN 0.192 nan 8.150 nan 0.000 0.497 107 E N 1.799 122.118 120.200 0.199 0.000 2.452 107 E HA 0.388 4.736 4.350 -0.004 0.000 0.261 107 E C -2.094 174.497 176.600 -0.016 0.000 0.987 107 E CA -1.043 55.437 56.400 0.133 0.000 0.926 107 E CB -0.925 28.813 29.700 0.063 0.000 0.934 107 E HN 0.639 nan 8.360 nan 0.000 0.452 108 P HA 0.229 nan 4.420 nan 0.000 0.272 108 P C -0.212 176.842 177.300 -0.410 0.000 1.240 108 P CA -0.544 62.010 63.100 -0.911 0.000 0.791 108 P CB 0.709 31.291 31.700 -1.864 0.000 0.978 109 V N 0.896 120.603 119.914 -0.346 0.000 2.775 109 V HA 0.217 4.335 4.120 -0.004 0.000 0.299 109 V C 0.932 176.923 176.094 -0.172 0.000 1.062 109 V CA 0.462 62.669 62.300 -0.155 0.000 1.063 109 V CB 0.778 32.580 31.823 -0.036 0.000 0.994 109 V HN 0.622 nan 8.190 nan 0.000 0.483 110 T N 2.635 117.149 114.554 -0.066 0.000 2.885 110 T HA 0.609 4.957 4.350 -0.004 0.000 0.285 110 T C -0.410 174.247 174.700 -0.071 0.000 1.019 110 T CA -0.292 61.801 62.100 -0.012 0.000 1.010 110 T CB 1.624 70.556 68.868 0.108 0.000 1.022 110 T HN 0.858 nan 8.240 nan 0.000 0.466 111 T N 1.224 115.761 114.554 -0.028 0.000 3.097 111 T HA 0.264 4.612 4.350 -0.004 0.000 0.332 111 T C -0.222 174.450 174.700 -0.046 0.000 1.269 111 T CA -0.626 61.422 62.100 -0.087 0.000 1.076 111 T CB 1.321 70.222 68.868 0.056 0.000 1.209 111 T HN 0.446 nan 8.240 nan 0.000 0.474 112 D N 1.885 122.243 120.400 -0.070 0.000 2.234 112 D HA 0.312 4.950 4.640 -0.004 0.000 0.205 112 D C 0.689 176.988 176.300 -0.002 0.000 0.962 112 D CA 0.737 54.717 54.000 -0.032 0.000 0.855 112 D CB 0.391 41.233 40.800 0.070 0.000 0.951 112 D HN 0.699 nan 8.370 nan 0.000 0.500 113 A N 0.071 122.990 122.820 0.165 0.000 2.587 113 A HA 0.653 4.971 4.320 -0.004 0.000 0.293 113 A C -1.508 176.324 177.584 0.413 0.000 1.087 113 A CA -0.587 51.670 52.037 0.365 0.000 0.692 113 A CB 2.190 21.445 19.000 0.425 0.000 1.291 113 A HN 0.026 nan 8.150 nan 0.000 0.407 114 I N 1.468 122.293 120.570 0.425 0.000 2.644 114 I HA 0.506 4.674 4.170 -0.004 0.000 0.291 114 I C -1.829 174.256 176.117 -0.054 0.000 1.180 114 I CA -0.688 60.719 61.300 0.179 0.000 1.040 114 I CB 1.505 39.613 38.000 0.180 0.000 1.255 114 I HN 0.644 nan 8.210 nan 0.000 0.422 115 I N 7.600 128.135 120.570 -0.059 0.000 2.330 115 I HA 0.247 4.415 4.170 -0.004 0.000 0.289 115 I C -0.471 175.508 176.117 -0.229 0.000 1.001 115 I CA -0.727 60.489 61.300 -0.140 0.000 1.193 115 I CB 1.760 39.733 38.000 -0.045 0.000 1.345 115 I HN 0.408 nan 8.210 nan 0.000 0.461 116 L N 7.505 128.478 121.223 -0.417 0.000 2.290 116 L HA 0.619 4.956 4.340 -0.004 0.000 0.284 116 L C 0.163 176.982 176.870 -0.086 0.000 1.078 116 L CA 0.346 55.059 54.840 -0.210 0.000 0.815 116 L CB 1.027 42.999 42.059 -0.145 0.000 1.162 116 L HN 0.711 nan 8.230 nan 0.000 0.435 117 A N 2.498 125.299 122.820 -0.032 0.000 3.409 117 A HA 0.376 4.693 4.320 -0.004 0.000 0.282 117 A C 0.422 178.015 177.584 0.016 0.000 1.064 117 A CA 0.184 52.221 52.037 0.000 0.000 0.889 117 A CB -0.173 18.825 19.000 -0.004 0.000 1.251 117 A HN 0.736 nan 8.150 nan 0.000 0.538 118 T N -2.197 112.371 114.554 0.022 0.000 3.105 118 T HA 0.506 4.854 4.350 -0.004 0.000 0.253 118 T C 1.115 175.830 174.700 0.025 0.000 1.047 118 T CA 0.650 62.763 62.100 0.022 0.000 0.944 118 T CB -0.005 68.872 68.868 0.016 0.000 1.016 118 T HN 2.202 nan 8.240 nan 0.000 0.544 119 G N 0.888 109.711 108.800 0.038 0.000 2.782 119 G HA2 0.309 4.267 3.960 -0.004 0.000 0.228 119 G HA3 0.309 4.267 3.960 -0.004 0.000 0.228 119 G C -0.115 174.800 174.900 0.026 0.000 1.372 119 G CA -0.498 44.633 45.100 0.052 0.000 0.862 119 G HN 1.437 nan 8.290 nan 0.000 0.547 120 A N -0.612 122.242 122.820 0.057 0.000 3.474 120 A HA 0.796 5.114 4.320 -0.004 0.000 0.251 120 A C 0.499 178.163 177.584 0.134 0.000 1.062 120 A CA 1.183 53.233 52.037 0.022 0.000 0.945 120 A CB -0.247 18.773 19.000 0.033 0.000 1.296 120 A HN 2.495 nan 8.150 nan 0.000 0.592 121 S N 0.845 116.604 115.700 0.098 0.000 2.558 121 S HA 0.454 4.921 4.470 -0.004 0.000 0.291 121 S C 0.723 175.412 174.600 0.148 0.000 1.306 121 S CA 0.192 58.468 58.200 0.127 0.000 1.056 121 S CB 0.798 64.034 63.200 0.060 0.000 0.836 121 S HN 1.910 nan 8.310 nan 0.000 0.504 122 A N 3.483 126.419 122.820 0.193 0.000 2.511 122 A HA 0.258 4.575 4.320 -0.004 0.000 0.242 122 A C 0.614 178.118 177.584 -0.133 0.000 1.069 122 A CA -0.380 51.623 52.037 -0.056 0.000 0.763 122 A CB -0.120 18.932 19.000 0.086 0.000 1.001 122 A HN 0.864 nan 8.150 nan 0.000 0.498 123 K N 2.105 122.362 120.400 -0.238 0.000 2.326 123 K HA 0.268 4.585 4.320 -0.004 0.000 0.275 123 K C -0.151 176.263 176.600 -0.310 0.000 1.018 123 K CA 0.147 56.303 56.287 -0.217 0.000 0.962 123 K CB 0.691 33.076 32.500 -0.191 0.000 0.953 123 K HN 0.694 nan 8.250 nan 0.000 0.475 124 R N 2.384 122.609 120.500 -0.459 0.000 2.589 124 R HA 0.251 4.588 4.340 -0.004 0.000 0.293 124 R C 0.756 176.487 176.300 -0.949 0.000 0.963 124 R CA -0.610 54.954 56.100 -0.894 0.000 0.905 124 R CB 1.240 30.965 30.300 -0.958 0.000 1.144 124 R HN 0.589 nan 8.270 nan 0.000 0.459 125 M N 1.375 120.201 119.600 -1.291 0.000 2.492 125 M HA -0.027 4.451 4.480 -0.004 0.000 0.262 125 M C -0.383 175.742 176.300 -0.291 0.000 1.090 125 M CA 0.751 55.686 55.300 -0.608 0.000 1.110 125 M CB 0.045 32.395 32.600 -0.417 0.000 1.407 125 M HN 0.580 nan 8.290 nan 0.000 0.470 126 H N 0.741 119.668 119.070 -0.239 0.000 2.631 126 H HA -0.161 4.393 4.556 -0.003 0.000 0.322 126 H C -0.622 174.697 175.328 -0.015 0.000 1.035 126 H CA 0.445 56.436 56.048 -0.097 0.000 1.070 126 H CB -2.088 27.604 29.762 -0.118 0.000 1.622 126 H HN 0.376 nan 8.280 nan 0.000 0.373 127 L N 2.822 124.120 121.223 0.124 0.000 2.375 127 L HA 0.244 4.582 4.340 -0.004 0.000 0.271 127 L C -1.460 175.489 176.870 0.132 0.000 1.107 127 L CA -1.763 53.155 54.840 0.131 0.000 0.806 127 L CB 0.626 42.792 42.059 0.178 0.000 1.146 127 L HN 0.068 nan 8.230 nan 0.000 0.447 128 P HA -0.011 nan 4.420 nan 0.000 0.260 128 P C 0.608 177.991 177.300 0.138 0.000 1.172 128 P CA 1.040 64.199 63.100 0.099 0.000 0.760 128 P CB 0.587 32.330 31.700 0.073 0.000 0.773 129 G N 3.087 111.979 108.800 0.154 0.000 2.258 129 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.233 129 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.233 129 G C 1.169 176.228 174.900 0.266 0.000 1.006 129 G CA 0.420 45.664 45.100 0.240 0.000 0.620 129 G HN 0.558 nan 8.290 nan 0.000 0.511 130 E N 1.107 121.448 120.200 0.236 0.000 2.153 130 E HA -0.096 4.252 4.350 -0.004 0.000 0.194 130 E C 1.972 178.708 176.600 0.226 0.000 0.988 130 E CA 1.706 58.270 56.400 0.274 0.000 0.811 130 E CB -0.191 29.666 29.700 0.260 0.000 0.746 130 E HN 0.563 nan 8.360 nan 0.000 0.466 131 E N 0.014 120.298 120.200 0.140 0.000 2.273 131 E HA -0.161 4.187 4.350 -0.004 0.000 0.198 131 E C 1.690 178.309 176.600 0.031 0.000 1.002 131 E CA 1.796 58.248 56.400 0.087 0.000 0.828 131 E CB -0.228 29.497 29.700 0.043 0.000 0.747 131 E HN 0.274 nan 8.360 nan 0.000 0.491 132 T N -1.119 113.395 114.554 -0.067 0.000 3.045 132 T HA 0.056 4.403 4.350 -0.004 0.000 0.239 132 T C 0.970 175.437 174.700 -0.388 0.000 1.008 132 T CA 0.432 62.327 62.100 -0.341 0.000 1.143 132 T CB -0.173 68.282 68.868 -0.687 0.000 0.894 132 T HN 0.189 nan 8.240 nan 0.000 0.451 133 Y N 0.240 120.614 120.300 0.124 0.000 2.457 133 Y HA 0.270 4.821 4.550 0.002 0.000 0.263 133 Y C 0.783 176.753 175.900 0.117 0.000 1.164 133 Y CA -1.354 56.800 58.100 0.091 0.000 1.274 133 Y CB 0.251 38.749 38.460 0.064 0.000 1.097 133 Y HN 0.309 nan 8.280 nan 0.000 0.523 134 W N 3.345 124.693 121.300 0.081 0.000 2.264 134 W HA 0.002 4.658 4.660 -0.007 0.000 0.331 134 W C 0.004 176.544 176.519 0.036 0.000 1.364 134 W CA 0.168 57.547 57.345 0.057 0.000 1.253 134 W CB 0.698 30.190 29.460 0.054 0.000 1.215 134 W HN 0.366 nan 8.180 nan 0.000 0.561 135 Q N 2.400 121.621 119.800 -0.965 0.000 2.284 135 Q HA -0.260 4.078 4.340 -0.004 0.000 0.205 135 Q C -0.218 175.616 176.000 -0.278 0.000 0.682 135 Q CA 1.726 57.118 55.803 -0.686 0.000 1.401 135 Q CB -1.481 26.890 28.738 -0.613 0.000 1.643 135 Q HN 0.723 nan 8.270 nan 0.000 0.717 136 K N -0.706 119.621 120.400 -0.122 0.000 3.202 136 K HA 0.463 4.781 4.320 -0.004 0.000 0.206 136 K C 0.825 177.467 176.600 0.069 0.000 1.142 136 K CA 0.400 56.677 56.287 -0.017 0.000 0.979 136 K CB 1.099 33.633 32.500 0.058 0.000 0.863 136 K HN 0.266 nan 8.250 nan 0.000 0.479 137 G N 0.660 109.477 108.800 0.028 0.000 2.421 137 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.188 137 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.188 137 G C -0.121 174.826 174.900 0.077 0.000 1.001 137 G CA -0.716 44.486 45.100 0.169 0.000 0.693 137 G HN 0.228 nan 8.290 nan 0.000 0.479 138 I N 1.879 122.397 120.570 -0.087 0.000 2.404 138 I HA 0.689 4.857 4.170 -0.004 0.000 0.293 138 I C 0.080 175.862 176.117 -0.559 0.000 0.992 138 I CA -0.714 60.440 61.300 -0.244 0.000 1.149 138 I CB 2.015 40.054 38.000 0.065 0.000 1.315 138 I HN 0.142 nan 8.210 nan 0.000 0.446 139 S N 3.870 119.134 115.700 -0.727 0.000 2.651 139 S HA 0.831 5.299 4.470 -0.004 0.000 0.279 139 S C -0.404 174.050 174.600 -0.243 0.000 1.148 139 S CA -0.188 57.576 58.200 -0.727 0.000 0.837 139 S CB 1.990 64.543 63.200 -1.078 0.000 1.138 139 S HN 0.650 nan 8.310 nan 0.000 0.478 140 A N 0.815 123.711 122.820 0.126 0.000 2.616 140 A HA 0.565 4.883 4.320 -0.004 0.000 0.294 140 A C -0.058 177.696 177.584 0.284 0.000 1.091 140 A CA -0.164 52.058 52.037 0.309 0.000 0.971 140 A CB -0.671 18.605 19.000 0.460 0.000 1.222 140 A HN 1.194 nan 8.150 nan 0.000 0.521 141 C N -0.496 118.969 119.300 0.275 0.000 3.080 141 C HA 0.557 5.015 4.460 -0.004 0.000 0.388 141 C C 1.239 176.400 174.990 0.286 0.000 1.079 141 C CA 0.130 59.299 59.018 0.251 0.000 1.289 141 C CB -0.029 27.830 27.740 0.199 0.000 1.702 141 C HN 0.795 nan 8.230 nan 0.000 0.516 142 A N 3.350 126.293 122.820 0.205 0.000 1.930 142 A HA 0.069 4.387 4.320 -0.004 0.000 0.215 142 A C 1.847 179.420 177.584 -0.018 0.000 1.176 142 A CA 1.988 54.059 52.037 0.056 0.000 0.632 142 A CB -0.344 18.528 19.000 -0.213 0.000 0.819 142 A HN 1.097 nan 8.150 nan 0.000 0.445 143 V N -0.522 119.208 119.914 -0.306 0.000 2.469 143 V HA -0.341 3.777 4.120 -0.004 0.000 0.251 143 V C 2.532 178.623 176.094 -0.006 0.000 1.064 143 V CA 2.052 64.118 62.300 -0.391 0.000 1.066 143 V CB -1.176 30.437 31.823 -0.349 0.000 0.667 143 V HN 0.733 nan 8.190 nan 0.000 0.461 144 C N -0.413 118.925 119.300 0.063 0.000 2.500 144 C HA -0.029 4.429 4.460 -0.004 0.000 0.279 144 C C 2.269 177.343 174.990 0.140 0.000 1.288 144 C CA 0.937 60.022 59.018 0.111 0.000 1.710 144 C CB -0.659 27.151 27.740 0.118 0.000 2.052 144 C HN 0.597 nan 8.230 nan 0.000 0.488 145 D N -0.690 119.840 120.400 0.217 0.000 2.457 145 D HA 0.152 4.790 4.640 -0.004 0.000 0.254 145 D C 2.169 178.710 176.300 0.401 0.000 1.097 145 D CA 0.873 55.054 54.000 0.302 0.000 0.870 145 D CB -0.522 40.505 40.800 0.377 0.000 1.253 145 D HN 0.334 nan 8.370 nan 0.000 0.500 146 G N 1.227 110.193 108.800 0.276 0.000 2.597 146 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.222 146 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.222 146 G C 1.566 176.180 174.900 -0.477 0.000 1.135 146 G CA 1.431 46.527 45.100 -0.008 0.000 0.759 146 G HN 0.387 nan 8.290 nan 0.000 0.595 147 A N 0.050 122.486 122.820 -0.640 0.000 2.119 147 A HA 0.380 4.698 4.320 -0.004 0.000 0.216 147 A C 1.618 179.063 177.584 -0.231 0.000 1.152 147 A CA 0.937 52.478 52.037 -0.827 0.000 0.708 147 A CB -0.652 18.124 19.000 -0.374 0.000 0.805 147 A HN 1.060 nan 8.150 nan 0.000 0.460 148 V N -3.353 116.533 119.914 -0.046 0.000 2.999 148 V HA 0.129 4.247 4.120 -0.004 0.000 0.307 148 V C -1.319 174.707 176.094 -0.114 0.000 1.084 148 V CA -0.780 61.474 62.300 -0.076 0.000 1.155 148 V CB 0.169 31.922 31.823 -0.116 0.000 0.975 148 V HN 0.171 nan 8.190 nan 0.000 0.490 149 P HA -0.127 nan 4.420 nan 0.000 0.216 149 P C 1.803 179.021 177.300 -0.138 0.000 1.153 149 P CA 1.439 64.486 63.100 -0.089 0.000 0.858 149 P CB -0.082 31.570 31.700 -0.079 0.000 0.789 150 I N -1.800 118.592 120.570 -0.298 0.000 2.229 150 I HA -0.242 3.926 4.170 -0.004 0.000 0.250 150 I C 1.739 177.686 176.117 -0.284 0.000 1.096 150 I CA 1.863 62.924 61.300 -0.397 0.000 1.358 150 I CB -1.762 35.831 38.000 -0.678 0.000 1.047 150 I HN -0.034 nan 8.210 nan 0.000 0.422 151 F N 0.281 120.252 119.950 0.035 0.000 2.695 151 F HA 0.254 4.778 4.527 -0.005 0.000 0.303 151 F C 1.336 177.175 175.800 0.065 0.000 1.091 151 F CA -0.873 57.169 58.000 0.071 0.000 1.300 151 F CB -0.570 38.507 39.000 0.128 0.000 1.071 151 F HN -0.132 nan 8.300 nan 0.000 0.578 152 R N 2.020 122.622 120.500 0.170 0.000 2.421 152 R HA 0.071 4.408 4.340 -0.004 0.000 0.305 152 R C 0.499 176.865 176.300 0.111 0.000 1.039 152 R CA 0.235 56.424 56.100 0.149 0.000 1.003 152 R CB -0.674 29.685 30.300 0.099 0.000 0.959 152 R HN 0.227 nan 8.270 nan 0.000 0.427 153 N N 2.132 120.896 118.700 0.106 0.000 2.735 153 N HA -0.195 4.542 4.740 -0.004 0.000 0.248 153 N C -1.539 174.010 175.510 0.065 0.000 1.083 153 N CA 1.121 54.208 53.050 0.062 0.000 0.703 153 N CB -0.332 38.178 38.487 0.039 0.000 1.005 153 N HN 0.528 nan 8.380 nan 0.000 0.550 154 K N -0.182 120.276 120.400 0.096 0.000 2.328 154 K HA 0.572 4.890 4.320 -0.004 0.000 0.246 154 K C -2.634 174.029 176.600 0.105 0.000 0.955 154 K CA -1.989 54.361 56.287 0.105 0.000 0.817 154 K CB 1.266 33.852 32.500 0.144 0.000 1.208 154 K HN -0.075 nan 8.250 nan 0.000 0.432 155 P HA 0.205 nan 4.420 nan 0.000 0.268 155 P C -0.589 176.817 177.300 0.176 0.000 1.204 155 P CA 0.065 63.250 63.100 0.141 0.000 0.768 155 P CB 0.454 32.311 31.700 0.262 0.000 0.842 156 L N 1.583 122.889 121.223 0.138 0.000 2.309 156 L HA 0.870 5.208 4.340 -0.004 0.000 0.261 156 L C -0.015 176.972 176.870 0.195 0.000 1.021 156 L CA -1.236 53.689 54.840 0.141 0.000 0.823 156 L CB 2.157 44.231 42.059 0.025 0.000 1.366 156 L HN 0.263 nan 8.230 nan 0.000 0.423 157 A N 0.995 123.922 122.820 0.178 0.000 2.380 157 A HA 0.865 5.183 4.320 -0.004 0.000 0.315 157 A C -1.168 176.487 177.584 0.119 0.000 1.101 157 A CA -0.563 51.576 52.037 0.170 0.000 0.771 157 A CB 1.996 21.075 19.000 0.132 0.000 1.287 157 A HN 0.356 nan 8.150 nan 0.000 0.436 158 V N 2.591 122.560 119.914 0.092 0.000 2.588 158 V HA 0.391 4.509 4.120 -0.004 0.000 0.304 158 V C -0.601 175.544 176.094 0.085 0.000 1.042 158 V CA -0.238 62.115 62.300 0.089 0.000 0.877 158 V CB 1.659 33.510 31.823 0.046 0.000 0.996 158 V HN 0.761 nan 8.190 nan 0.000 0.425 159 I N 4.347 124.986 120.570 0.115 0.000 2.321 159 I HA 0.798 4.965 4.170 -0.004 0.000 0.291 159 I C 0.614 176.805 176.117 0.124 0.000 0.998 159 I CA 0.213 61.591 61.300 0.130 0.000 1.227 159 I CB 1.484 39.611 38.000 0.213 0.000 1.368 159 I HN 0.838 nan 8.210 nan 0.000 0.466 160 G N 3.322 112.169 108.800 0.078 0.000 2.347 160 G HA2 0.325 4.283 3.960 -0.004 0.000 0.303 160 G HA3 0.325 4.283 3.960 -0.004 0.000 0.303 160 G C -0.232 174.693 174.900 0.043 0.000 1.481 160 G CA -0.155 44.983 45.100 0.064 0.000 0.914 160 G HN 0.687 nan 8.290 nan 0.000 0.638 161 G N -1.139 107.684 108.800 0.038 0.000 3.528 161 G HA2 0.635 4.592 3.960 -0.004 0.000 0.266 161 G HA3 0.635 4.592 3.960 -0.004 0.000 0.266 161 G C 0.592 175.522 174.900 0.051 0.000 1.004 161 G CA 1.172 46.292 45.100 0.034 0.000 0.853 161 G HN 1.313 nan 8.290 nan 0.000 0.501 162 G N -0.280 108.553 108.800 0.055 0.000 3.075 162 G HA2 0.422 4.379 3.960 -0.004 0.000 0.253 162 G HA3 0.422 4.379 3.960 -0.004 0.000 0.253 162 G C 0.251 175.185 174.900 0.057 0.000 1.353 162 G CA -0.158 44.978 45.100 0.059 0.000 1.051 162 G HN -0.106 nan 8.290 nan 0.000 0.553 163 D N 0.019 120.450 120.400 0.052 0.000 2.116 163 D HA -0.122 4.515 4.640 -0.004 0.000 0.193 163 D C 2.673 178.998 176.300 0.041 0.000 0.998 163 D CA 1.719 55.742 54.000 0.039 0.000 0.836 163 D CB -0.186 40.629 40.800 0.025 0.000 0.951 163 D HN 0.220 nan 8.370 nan 0.000 0.449 164 S N 0.626 116.361 115.700 0.058 0.000 2.382 164 S HA -0.137 4.330 4.470 -0.004 0.000 0.228 164 S C 2.146 176.785 174.600 0.065 0.000 1.027 164 S CA 1.068 59.310 58.200 0.071 0.000 0.991 164 S CB -0.217 63.062 63.200 0.131 0.000 0.823 164 S HN 0.387 nan 8.310 nan 0.000 0.469 165 A N 0.597 123.456 122.820 0.064 0.000 1.908 165 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 165 A C 2.424 180.029 177.584 0.035 0.000 1.181 165 A CA 1.723 53.793 52.037 0.055 0.000 0.627 165 A CB -1.288 17.743 19.000 0.052 0.000 0.818 165 A HN 0.626 nan 8.150 nan 0.000 0.445 166 C N -1.059 118.262 119.300 0.034 0.000 2.473 166 C HA -0.048 4.409 4.460 -0.004 0.000 0.279 166 C C 2.639 177.643 174.990 0.023 0.000 1.250 166 C CA 1.001 60.034 59.018 0.025 0.000 1.713 166 C CB -1.359 26.399 27.740 0.030 0.000 2.066 166 C HN 0.705 nan 8.230 nan 0.000 0.474 167 E N 0.827 121.044 120.200 0.028 0.000 2.065 167 E HA -0.237 4.111 4.350 -0.004 0.000 0.201 167 E C 2.158 178.786 176.600 0.047 0.000 1.016 167 E CA 1.487 57.907 56.400 0.033 0.000 0.818 167 E CB -0.260 29.448 29.700 0.014 0.000 0.749 167 E HN 0.644 nan 8.360 nan 0.000 0.453 168 E N 0.268 120.483 120.200 0.025 0.000 2.085 168 E HA -0.219 4.128 4.350 -0.004 0.000 0.194 168 E C 2.157 178.754 176.600 -0.005 0.000 0.994 168 E CA 1.060 57.463 56.400 0.004 0.000 0.801 168 E CB -0.199 29.505 29.700 0.006 0.000 0.743 168 E HN 0.261 nan 8.360 nan 0.000 0.453 169 A N 1.785 124.596 122.820 -0.014 0.000 1.902 169 A HA -0.216 4.101 4.320 -0.004 0.000 0.217 169 A C 2.178 179.744 177.584 -0.030 0.000 1.181 169 A CA 1.236 53.248 52.037 -0.043 0.000 0.623 169 A CB -0.324 18.653 19.000 -0.037 0.000 0.818 169 A HN 0.124 nan 8.150 nan 0.000 0.443 170 Q N -1.186 118.618 119.800 0.005 0.000 2.030 170 Q HA -0.202 4.136 4.340 -0.004 0.000 0.204 170 Q C 1.978 177.984 176.000 0.010 0.000 0.986 170 Q CA 1.650 57.454 55.803 0.001 0.000 0.843 170 Q CB -0.804 27.948 28.738 0.025 0.000 0.904 170 Q HN 0.682 nan 8.270 nan 0.000 0.420 171 F N 1.554 121.456 119.950 -0.080 0.000 2.043 171 F HA -0.213 4.312 4.527 -0.004 0.000 0.297 171 F C 2.218 177.967 175.800 -0.085 0.000 1.121 171 F CA 1.334 59.293 58.000 -0.069 0.000 1.199 171 F CB -0.322 38.667 39.000 -0.018 0.000 0.968 171 F HN -0.020 nan 8.300 nan 0.000 0.478 172 L N -0.044 121.242 121.223 0.104 0.000 2.349 172 L HA -0.228 4.110 4.340 -0.004 0.000 0.220 172 L C 2.300 179.110 176.870 -0.100 0.000 1.130 172 L CA 1.607 56.438 54.840 -0.014 0.000 0.791 172 L CB -1.285 40.618 42.059 -0.259 0.000 0.918 172 L HN 0.381 nan 8.230 nan 0.000 0.444 173 T N -3.676 110.785 114.554 -0.156 0.000 3.035 173 T HA -0.134 4.214 4.350 -0.004 0.000 0.268 173 T C 1.654 176.191 174.700 -0.272 0.000 1.109 173 T CA 0.555 62.547 62.100 -0.180 0.000 1.119 173 T CB -0.160 68.618 68.868 -0.152 0.000 0.900 173 T HN 0.351 nan 8.240 nan 0.000 0.503 174 K N 0.171 120.285 120.400 -0.477 0.000 2.211 174 K HA -0.078 4.239 4.320 -0.004 0.000 0.204 174 K C 1.422 177.629 176.600 -0.656 0.000 1.047 174 K CA 1.542 57.407 56.287 -0.703 0.000 0.935 174 K CB -0.237 31.508 32.500 -1.258 0.000 0.728 174 K HN 0.515 nan 8.250 nan 0.000 0.452 175 Y N -0.114 120.098 120.300 -0.145 0.000 2.594 175 Y HA 0.230 4.778 4.550 -0.003 0.000 0.283 175 Y C 1.578 177.459 175.900 -0.032 0.000 1.140 175 Y CA -0.290 57.768 58.100 -0.070 0.000 1.261 175 Y CB -0.442 37.999 38.460 -0.031 0.000 1.358 175 Y HN -0.065 nan 8.280 nan 0.000 0.513 176 G N 0.139 108.998 108.800 0.097 0.000 2.572 176 G HA2 0.317 4.275 3.960 -0.004 0.000 0.261 176 G HA3 0.317 4.275 3.960 -0.004 0.000 0.261 176 G C 0.823 175.715 174.900 -0.014 0.000 1.197 176 G CA 0.178 45.308 45.100 0.049 0.000 0.870 176 G HN 0.272 nan 8.290 nan 0.000 0.548 177 S N -0.988 114.706 115.700 -0.010 0.000 2.470 177 S HA 0.135 4.603 4.470 -0.004 0.000 0.225 177 S C 0.707 175.251 174.600 -0.093 0.000 1.006 177 S CA 0.698 58.875 58.200 -0.038 0.000 0.934 177 S CB 0.047 63.240 63.200 -0.011 0.000 0.778 177 S HN 0.715 nan 8.310 nan 0.000 0.517 178 K N 0.050 120.369 120.400 -0.135 0.000 2.589 178 K HA 0.458 4.775 4.320 -0.004 0.000 0.265 178 K C -2.344 174.051 176.600 -0.341 0.000 0.935 178 K CA -0.635 55.485 56.287 -0.277 0.000 0.850 178 K CB 1.978 34.254 32.500 -0.372 0.000 1.372 178 K HN -0.025 nan 8.250 nan 0.000 0.420 179 V N 4.591 124.279 119.914 -0.377 0.000 2.378 179 V HA 0.467 4.585 4.120 -0.004 0.000 0.288 179 V C -0.945 174.942 176.094 -0.344 0.000 1.016 179 V CA -0.626 61.509 62.300 -0.275 0.000 0.840 179 V CB 0.683 32.407 31.823 -0.166 0.000 0.994 179 V HN 0.563 nan 8.190 nan 0.000 0.431 180 F N 4.695 124.619 119.950 -0.042 0.000 2.411 180 F HA 0.499 5.024 4.527 -0.004 0.000 0.355 180 F C 0.618 176.383 175.800 -0.058 0.000 1.117 180 F CA -0.414 57.555 58.000 -0.051 0.000 1.139 180 F CB 1.120 40.097 39.000 -0.037 0.000 1.120 180 F HN 0.257 nan 8.300 nan 0.000 0.493 181 M N 5.603 125.243 119.600 0.066 0.000 2.094 181 M HA 0.278 4.756 4.480 -0.004 0.000 0.348 181 M C -0.804 175.482 176.300 -0.024 0.000 1.267 181 M CA -0.226 55.073 55.300 -0.001 0.000 1.125 181 M CB 0.605 33.165 32.600 -0.068 0.000 1.527 181 M HN 0.426 nan 8.290 nan 0.000 0.447 182 L N 5.114 126.346 121.223 0.015 0.000 2.328 182 L HA 0.315 4.653 4.340 -0.004 0.000 0.280 182 L C -0.516 176.353 176.870 -0.002 0.000 1.111 182 L CA -0.644 54.198 54.840 0.003 0.000 0.909 182 L CB -0.068 42.009 42.059 0.030 0.000 1.277 182 L HN 0.356 nan 8.230 nan 0.000 0.433 183 V N 3.715 123.603 119.914 -0.042 0.000 2.364 183 V HA 0.171 4.289 4.120 -0.004 0.000 0.272 183 V C 1.369 177.488 176.094 0.043 0.000 1.036 183 V CA -0.486 61.816 62.300 0.002 0.000 0.880 183 V CB 1.332 33.162 31.823 0.012 0.000 0.991 183 V HN 0.771 nan 8.190 nan 0.000 0.460 184 R N 4.757 125.275 120.500 0.031 0.000 2.120 184 R HA -0.029 4.309 4.340 -0.004 0.000 0.234 184 R C 0.895 177.216 176.300 0.035 0.000 1.123 184 R CA 1.046 57.165 56.100 0.031 0.000 0.975 184 R CB 0.186 30.497 30.300 0.018 0.000 0.866 184 R HN 0.607 nan 8.270 nan 0.000 0.446 185 K N 0.990 121.391 120.400 0.002 0.000 2.118 185 K HA -0.016 4.302 4.320 -0.004 0.000 0.240 185 K C 0.525 177.150 176.600 0.040 0.000 1.035 185 K CA 0.235 56.487 56.287 -0.058 0.000 0.899 185 K CB 0.432 32.736 32.500 -0.326 0.000 1.085 185 K HN 0.234 nan 8.250 nan 0.000 0.498 186 D N 0.366 120.770 120.400 0.007 0.000 2.340 186 D HA -0.074 4.564 4.640 -0.004 0.000 0.220 186 D C 0.033 176.192 176.300 -0.236 0.000 1.039 186 D CA 0.569 54.561 54.000 -0.013 0.000 0.866 186 D CB -0.008 40.816 40.800 0.039 0.000 0.913 186 D HN 0.587 nan 8.370 nan 0.000 0.523 187 H N -1.979 117.009 119.070 -0.137 0.000 3.042 187 H HA 0.356 4.910 4.556 -0.003 0.000 0.346 187 H C -1.000 174.408 175.328 0.132 0.000 1.294 187 H CA -0.989 54.945 56.048 -0.189 0.000 1.141 187 H CB 0.447 30.131 29.762 -0.129 0.000 1.872 187 H HN -0.179 nan 8.280 nan 0.000 0.541 188 L N 2.033 123.410 121.223 0.258 0.000 2.417 188 L HA 0.267 4.605 4.340 -0.004 0.000 0.268 188 L C 1.683 178.686 176.870 0.221 0.000 1.158 188 L CA -0.383 54.576 54.840 0.199 0.000 0.819 188 L CB 0.859 43.050 42.059 0.221 0.000 1.112 188 L HN 0.704 nan 8.230 nan 0.000 0.458 189 R N 1.751 122.336 120.500 0.142 0.000 2.507 189 R HA 0.424 4.761 4.340 -0.004 0.000 0.298 189 R C 0.129 176.495 176.300 0.110 0.000 0.999 189 R CA -0.286 55.916 56.100 0.169 0.000 1.082 189 R CB 0.125 30.497 30.300 0.120 0.000 1.246 189 R HN 0.534 nan 8.270 nan 0.000 0.553 190 A N 1.572 124.451 122.820 0.098 0.000 2.246 190 A HA 0.438 4.756 4.320 -0.004 0.000 0.291 190 A C 0.340 177.961 177.584 0.061 0.000 1.103 190 A CA -0.295 51.784 52.037 0.070 0.000 0.844 190 A CB 0.653 19.692 19.000 0.065 0.000 1.136 190 A HN 0.492 nan 8.150 nan 0.000 0.500 191 S N -0.565 115.160 115.700 0.042 0.000 2.569 191 S HA 0.076 4.544 4.470 -0.004 0.000 0.274 191 S C 0.973 175.594 174.600 0.035 0.000 1.353 191 S CA 0.505 58.724 58.200 0.032 0.000 1.023 191 S CB 0.173 63.385 63.200 0.020 0.000 0.876 191 S HN 0.681 nan 8.310 nan 0.000 0.540 192 T N 2.105 116.676 114.554 0.028 0.000 2.833 192 T HA -0.107 4.241 4.350 -0.004 0.000 0.269 192 T C 1.677 176.392 174.700 0.026 0.000 1.054 192 T CA 1.653 63.769 62.100 0.028 0.000 1.135 192 T CB -0.781 68.098 68.868 0.018 0.000 0.869 192 T HN 0.774 nan 8.240 nan 0.000 0.466 193 I N -1.551 119.031 120.570 0.020 0.000 2.439 193 I HA -0.033 4.134 4.170 -0.004 0.000 0.251 193 I C 2.282 178.411 176.117 0.020 0.000 1.139 193 I CA 1.159 62.469 61.300 0.017 0.000 1.438 193 I CB -0.514 37.492 38.000 0.011 0.000 1.085 193 I HN 0.055 nan 8.210 nan 0.000 0.427 194 M N 0.970 120.585 119.600 0.025 0.000 2.175 194 M HA -0.133 4.345 4.480 -0.004 0.000 0.264 194 M C 2.312 178.634 176.300 0.037 0.000 1.063 194 M CA 1.781 57.097 55.300 0.027 0.000 1.119 194 M CB -0.968 31.649 32.600 0.029 0.000 1.377 194 M HN 0.441 nan 8.290 nan 0.000 0.415 195 Q N -0.003 119.826 119.800 0.048 0.000 2.046 195 Q HA -0.158 4.180 4.340 -0.004 0.000 0.200 195 Q C 2.050 178.082 176.000 0.054 0.000 0.975 195 Q CA 1.411 57.254 55.803 0.066 0.000 0.836 195 Q CB -0.029 28.758 28.738 0.082 0.000 0.896 195 Q HN 0.486 nan 8.270 nan 0.000 0.428 196 K N 0.240 120.663 120.400 0.040 0.000 2.057 196 K HA -0.151 4.167 4.320 -0.004 0.000 0.206 196 K C 2.107 178.720 176.600 0.022 0.000 1.050 196 K CA 1.045 57.350 56.287 0.031 0.000 0.935 196 K CB -0.116 32.398 32.500 0.023 0.000 0.715 196 K HN -0.039 nan 8.250 nan 0.000 0.439 197 R N 1.214 121.724 120.500 0.017 0.000 2.112 197 R HA -0.205 4.133 4.340 -0.004 0.000 0.242 197 R C 2.158 178.461 176.300 0.004 0.000 1.137 197 R CA 1.959 58.064 56.100 0.008 0.000 0.944 197 R CB -0.632 29.672 30.300 0.008 0.000 0.857 197 R HN 0.266 nan 8.270 nan 0.000 0.435 198 A N 0.366 123.193 122.820 0.012 0.000 1.902 198 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 198 A C 1.967 179.551 177.584 0.000 0.000 1.181 198 A CA 1.878 53.916 52.037 0.002 0.000 0.623 198 A CB -0.550 18.457 19.000 0.011 0.000 0.818 198 A HN 0.579 nan 8.150 nan 0.000 0.443 199 E N -0.631 119.582 120.200 0.022 0.000 2.110 199 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 199 E C 1.857 178.462 176.600 0.008 0.000 0.988 199 E CA 1.000 57.416 56.400 0.026 0.000 0.804 199 E CB -0.060 29.670 29.700 0.050 0.000 0.745 199 E HN 0.231 nan 8.360 nan 0.000 0.458 200 K N 1.107 121.508 120.400 0.002 0.000 2.366 200 K HA -0.002 4.316 4.320 -0.004 0.000 0.198 200 K C 0.489 177.077 176.600 -0.020 0.000 1.044 200 K CA 0.111 56.394 56.287 -0.006 0.000 0.973 200 K CB -0.291 32.206 32.500 -0.006 0.000 0.767 200 K HN 0.002 nan 8.250 nan 0.000 0.475 201 N N 1.988 120.672 118.700 -0.027 0.000 2.420 201 N HA -0.035 4.703 4.740 -0.004 0.000 0.262 201 N C 0.198 175.674 175.510 -0.056 0.000 1.144 201 N CA 0.399 53.421 53.050 -0.045 0.000 0.952 201 N CB 0.801 39.256 38.487 -0.053 0.000 1.081 201 N HN 0.070 nan 8.380 nan 0.000 0.480 202 E N 2.329 122.495 120.200 -0.057 0.000 2.338 202 E HA -0.062 4.285 4.350 -0.004 0.000 0.197 202 E C 0.749 177.299 176.600 -0.084 0.000 1.007 202 E CA 0.772 57.137 56.400 -0.060 0.000 0.849 202 E CB 0.350 30.020 29.700 -0.051 0.000 0.774 202 E HN 0.535 nan 8.360 nan 0.000 0.506 203 K N 0.158 120.497 120.400 -0.100 0.000 2.487 203 K HA 0.114 4.432 4.320 -0.004 0.000 0.192 203 K C 0.380 176.871 176.600 -0.181 0.000 1.027 203 K CA 0.392 56.598 56.287 -0.135 0.000 1.054 203 K CB 0.522 32.944 32.500 -0.130 0.000 0.824 203 K HN 0.153 nan 8.250 nan 0.000 0.510 204 I N 0.921 121.401 120.570 -0.151 0.000 2.441 204 I HA 0.163 4.330 4.170 -0.004 0.000 0.295 204 I C -0.316 175.710 176.117 -0.151 0.000 0.994 204 I CA -0.662 60.539 61.300 -0.165 0.000 1.144 204 I CB 1.961 39.897 38.000 -0.108 0.000 1.314 204 I HN -0.077 nan 8.210 nan 0.000 0.445 205 E N 6.920 127.013 120.200 -0.178 0.000 2.216 205 E HA 0.460 4.807 4.350 -0.004 0.000 0.260 205 E C -1.334 175.235 176.600 -0.053 0.000 0.880 205 E CA -0.641 55.706 56.400 -0.089 0.000 0.765 205 E CB 1.372 31.042 29.700 -0.051 0.000 1.174 205 E HN 0.474 nan 8.360 nan 0.000 0.417 206 I N 5.515 126.019 120.570 -0.111 0.000 2.352 206 I HA 0.185 4.353 4.170 -0.004 0.000 0.290 206 I C -0.208 175.716 176.117 -0.322 0.000 1.036 206 I CA -0.411 60.724 61.300 -0.276 0.000 1.336 206 I CB 0.668 38.398 38.000 -0.450 0.000 1.407 206 I HN 0.397 nan 8.210 nan 0.000 0.497 207 L N 7.680 128.742 121.223 -0.268 0.000 2.277 207 L HA 0.422 4.759 4.340 -0.004 0.000 0.284 207 L C -0.525 176.206 176.870 -0.232 0.000 1.028 207 L CA -0.574 54.165 54.840 -0.167 0.000 0.835 207 L CB 0.084 42.119 42.059 -0.041 0.000 1.215 207 L HN 0.491 nan 8.230 nan 0.000 0.425 208 Y N 1.865 122.185 120.300 0.032 0.000 2.298 208 Y HA 0.080 4.628 4.550 -0.004 0.000 0.329 208 Y C 1.156 177.064 175.900 0.012 0.000 1.293 208 Y CA -0.134 57.977 58.100 0.017 0.000 1.388 208 Y CB 0.537 39.011 38.460 0.024 0.000 1.309 208 Y HN 0.621 nan 8.280 nan 0.000 0.544 209 N N -1.248 117.567 118.700 0.191 0.000 2.725 209 N HA -0.203 4.535 4.740 -0.004 0.000 0.249 209 N C -0.972 174.579 175.510 0.068 0.000 1.103 209 N CA 0.799 53.911 53.050 0.104 0.000 0.707 209 N CB -1.127 37.418 38.487 0.096 0.000 1.043 209 N HN 0.637 nan 8.380 nan 0.000 0.553 210 T N -3.541 111.045 114.554 0.054 0.000 2.893 210 T HA 0.739 5.087 4.350 -0.004 0.000 0.291 210 T C -0.646 174.067 174.700 0.022 0.000 1.028 210 T CA -0.762 61.354 62.100 0.027 0.000 0.995 210 T CB 2.649 71.521 68.868 0.007 0.000 1.051 210 T HN -0.002 nan 8.240 nan 0.000 0.470 211 V N 1.658 121.582 119.914 0.017 0.000 2.841 211 V HA 0.807 4.925 4.120 -0.004 0.000 0.310 211 V C -0.065 176.042 176.094 0.021 0.000 1.090 211 V CA -0.726 61.588 62.300 0.023 0.000 0.930 211 V CB 1.832 33.669 31.823 0.023 0.000 1.014 211 V HN 1.440 nan 8.190 nan 0.000 0.425 212 A N 5.379 128.220 122.820 0.035 0.000 2.354 212 A HA 0.691 5.008 4.320 -0.004 0.000 0.269 212 A C 0.289 177.900 177.584 0.044 0.000 1.109 212 A CA -0.151 51.908 52.037 0.036 0.000 0.800 212 A CB 0.681 19.715 19.000 0.057 0.000 1.045 212 A HN 0.937 nan 8.150 nan 0.000 0.489 213 L N 0.161 121.406 121.223 0.035 0.000 2.766 213 L HA 0.354 4.692 4.340 -0.004 0.000 0.241 213 L C 0.664 177.562 176.870 0.047 0.000 1.080 213 L CA 0.445 55.307 54.840 0.036 0.000 0.909 213 L CB 0.470 42.543 42.059 0.022 0.000 1.277 213 L HN 0.881 nan 8.230 nan 0.000 0.510 214 E N 0.184 120.411 120.200 0.046 0.000 2.352 214 E HA 0.559 4.907 4.350 -0.004 0.000 0.280 214 E C -1.617 175.018 176.600 0.057 0.000 0.930 214 E CA -0.525 55.912 56.400 0.061 0.000 0.765 214 E CB 2.582 32.313 29.700 0.052 0.000 1.219 214 E HN 0.031 nan 8.360 nan 0.000 0.434 215 A N 3.895 126.774 122.820 0.097 0.000 2.260 215 A HA 0.594 4.912 4.320 -0.004 0.000 0.314 215 A C -0.773 176.842 177.584 0.053 0.000 1.257 215 A CA -0.458 51.621 52.037 0.071 0.000 0.871 215 A CB 0.640 19.738 19.000 0.164 0.000 1.166 215 A HN 0.505 nan 8.150 nan 0.000 0.522 216 K N 0.997 121.307 120.400 -0.150 0.000 2.385 216 K HA 0.773 5.090 4.320 -0.004 0.000 0.248 216 K C -0.064 176.214 176.600 -0.537 0.000 0.955 216 K CA -0.452 55.732 56.287 -0.173 0.000 0.816 216 K CB 2.704 35.160 32.500 -0.074 0.000 1.250 216 K HN 0.965 nan 8.250 nan 0.000 0.434 217 G N 0.238 108.810 108.800 -0.379 0.000 2.559 217 G HA2 0.139 4.097 3.960 -0.004 0.000 0.291 217 G HA3 0.139 4.097 3.960 -0.004 0.000 0.291 217 G C -1.013 173.926 174.900 0.066 0.000 1.424 217 G CA -0.745 44.092 45.100 -0.437 0.000 0.786 217 G HN 0.664 nan 8.290 nan 0.000 0.485 218 D N -1.404 119.057 120.400 0.103 0.000 2.324 218 D HA 0.344 4.982 4.640 -0.004 0.000 0.235 218 D C 1.638 178.043 176.300 0.175 0.000 1.095 218 D CA 1.014 55.082 54.000 0.114 0.000 0.871 218 D CB 0.207 41.047 40.800 0.067 0.000 0.906 218 D HN 1.672 nan 8.370 nan 0.000 0.522 219 G N -0.712 108.287 108.800 0.332 0.000 2.284 219 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.230 219 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.230 219 G C 1.297 176.248 174.900 0.086 0.000 1.021 219 G CA 0.591 45.792 45.100 0.169 0.000 0.619 219 G HN 0.799 nan 8.290 nan 0.000 0.510 220 K N -1.146 119.365 120.400 0.185 0.000 2.387 220 K HA 0.848 5.166 4.320 -0.004 0.000 0.197 220 K C 0.567 177.293 176.600 0.209 0.000 1.127 220 K CA 1.320 57.676 56.287 0.114 0.000 0.950 220 K CB 0.559 33.094 32.500 0.059 0.000 1.017 220 K HN 1.032 nan 8.250 nan 0.000 0.519 221 L N 0.645 122.048 121.223 0.301 0.000 2.431 221 L HA 0.541 4.879 4.340 -0.004 0.000 0.266 221 L C -0.897 175.992 176.870 0.032 0.000 0.978 221 L CA -0.992 53.967 54.840 0.198 0.000 0.822 221 L CB 2.224 44.318 42.059 0.058 0.000 1.310 221 L HN 0.296 nan 8.230 nan 0.000 0.409 222 L N 3.777 124.934 121.223 -0.110 0.000 2.559 222 L HA 0.119 4.457 4.340 -0.004 0.000 0.282 222 L C 0.576 177.309 176.870 -0.228 0.000 1.232 222 L CA 0.907 55.477 54.840 -0.449 0.000 0.885 222 L CB 0.205 42.134 42.059 -0.217 0.000 1.131 222 L HN 0.929 nan 8.230 nan 0.000 0.498 223 N N 2.097 120.647 118.700 -0.250 0.000 2.067 223 N HA 0.404 5.142 4.740 -0.004 0.000 0.227 223 N C -0.682 174.772 175.510 -0.093 0.000 1.348 223 N CA 0.278 53.259 53.050 -0.114 0.000 0.879 223 N CB 0.827 39.265 38.487 -0.080 0.000 1.109 223 N HN 0.638 nan 8.380 nan 0.000 0.501 224 A N 0.270 123.010 122.820 -0.134 0.000 2.608 224 A HA 0.673 4.990 4.320 -0.004 0.000 0.292 224 A C -1.894 175.629 177.584 -0.101 0.000 1.066 224 A CA -0.924 51.055 52.037 -0.097 0.000 0.676 224 A CB 0.727 19.678 19.000 -0.081 0.000 1.277 224 A HN 0.150 nan 8.150 nan 0.000 0.413 225 L N -0.069 121.106 121.223 -0.080 0.000 2.346 225 L HA 0.727 5.065 4.340 -0.004 0.000 0.274 225 L C 0.251 177.087 176.870 -0.056 0.000 1.007 225 L CA -0.852 53.954 54.840 -0.057 0.000 0.818 225 L CB 1.774 43.810 42.059 -0.039 0.000 1.284 225 L HN 0.871 nan 8.230 nan 0.000 0.424 226 R N 3.592 124.074 120.500 -0.031 0.000 2.216 226 R HA 0.586 4.923 4.340 -0.004 0.000 0.332 226 R C -0.713 175.573 176.300 -0.023 0.000 1.056 226 R CA -0.356 55.728 56.100 -0.027 0.000 0.901 226 R CB 0.603 30.898 30.300 -0.009 0.000 1.039 226 R HN 0.775 nan 8.270 nan 0.000 0.456 227 I N 0.214 120.760 120.570 -0.039 0.000 2.648 227 I HA 0.563 4.731 4.170 -0.004 0.000 0.304 227 I C -1.002 175.101 176.117 -0.023 0.000 1.009 227 I CA -1.075 60.206 61.300 -0.033 0.000 1.114 227 I CB 2.007 39.971 38.000 -0.061 0.000 1.293 227 I HN 0.472 nan 8.210 nan 0.000 0.449 228 K N 3.568 123.962 120.400 -0.009 0.000 2.345 228 K HA 0.290 4.607 4.320 -0.004 0.000 0.255 228 K C -0.963 175.639 176.600 0.002 0.000 0.934 228 K CA -0.666 55.620 56.287 -0.003 0.000 0.801 228 K CB 1.288 33.792 32.500 0.005 0.000 1.137 228 K HN 0.765 nan 8.250 nan 0.000 0.424 229 N N 3.049 121.751 118.700 0.004 0.000 2.406 229 N HA 0.046 4.784 4.740 -0.004 0.000 0.251 229 N C -0.112 175.410 175.510 0.020 0.000 1.069 229 N CA 0.136 53.195 53.050 0.015 0.000 0.947 229 N CB 1.388 39.885 38.487 0.017 0.000 1.111 229 N HN 0.592 nan 8.380 nan 0.000 0.497 230 T N 2.983 117.553 114.554 0.026 0.000 2.962 230 T HA -0.062 4.286 4.350 -0.004 0.000 0.270 230 T C 1.570 176.285 174.700 0.025 0.000 1.088 230 T CA 0.958 63.073 62.100 0.024 0.000 1.127 230 T CB 0.286 69.170 68.868 0.028 0.000 0.883 230 T HN 0.536 nan 8.240 nan 0.000 0.493 231 K N 0.778 121.197 120.400 0.031 0.000 2.242 231 K HA 0.096 4.414 4.320 -0.004 0.000 0.200 231 K C 1.583 178.197 176.600 0.024 0.000 1.050 231 K CA 0.659 56.964 56.287 0.030 0.000 0.981 231 K CB 0.209 32.733 32.500 0.039 0.000 0.795 231 K HN 0.143 nan 8.250 nan 0.000 0.477 232 K N 0.316 120.730 120.400 0.023 0.000 2.353 232 K HA 0.150 4.467 4.320 -0.004 0.000 0.195 232 K C -0.068 176.540 176.600 0.013 0.000 1.031 232 K CA 0.006 56.304 56.287 0.017 0.000 1.079 232 K CB 0.482 32.992 32.500 0.017 0.000 0.857 232 K HN 0.077 nan 8.250 nan 0.000 0.535 233 N N 2.062 120.770 118.700 0.013 0.000 2.741 233 N HA -0.178 4.560 4.740 -0.004 0.000 0.250 233 N C -1.221 174.293 175.510 0.007 0.000 1.115 233 N CA 1.069 54.125 53.050 0.010 0.000 0.724 233 N CB -1.181 37.312 38.487 0.009 0.000 1.090 233 N HN 0.479 nan 8.380 nan 0.000 0.558 234 E N 0.693 120.896 120.200 0.006 0.000 2.175 234 E HA 0.285 4.633 4.350 -0.004 0.000 0.278 234 E C -0.173 176.424 176.600 -0.004 0.000 0.969 234 E CA -0.444 55.956 56.400 0.001 0.000 0.796 234 E CB 1.436 31.136 29.700 0.001 0.000 1.104 234 E HN 0.162 nan 8.360 nan 0.000 0.395 235 E N 1.415 121.611 120.200 -0.006 0.000 2.277 235 E HA 0.384 4.731 4.350 -0.004 0.000 0.274 235 E C -0.641 175.946 176.600 -0.021 0.000 1.022 235 E CA -0.290 56.102 56.400 -0.012 0.000 0.853 235 E CB 1.773 31.468 29.700 -0.007 0.000 1.086 235 E HN 0.248 nan 8.360 nan 0.000 0.397 236 T N 1.412 115.946 114.554 -0.033 0.000 2.923 236 T HA 0.193 4.541 4.350 -0.004 0.000 0.311 236 T C -1.472 173.193 174.700 -0.058 0.000 1.183 236 T CA -0.872 61.200 62.100 -0.047 0.000 1.020 236 T CB 1.387 70.218 68.868 -0.063 0.000 1.165 236 T HN 0.252 nan 8.240 nan 0.000 0.482 237 D N 2.390 122.754 120.400 -0.059 0.000 2.359 237 D HA 0.343 4.981 4.640 -0.004 0.000 0.230 237 D C -0.515 175.723 176.300 -0.104 0.000 1.118 237 D CA -0.426 53.533 54.000 -0.068 0.000 0.844 237 D CB 1.159 41.929 40.800 -0.049 0.000 1.059 237 D HN 0.201 nan 8.370 nan 0.000 0.493 238 L N 5.585 126.720 121.223 -0.146 0.000 2.283 238 L HA 0.336 4.674 4.340 -0.004 0.000 0.287 238 L C -2.425 174.350 176.870 -0.159 0.000 1.073 238 L CA -1.519 53.181 54.840 -0.233 0.000 0.822 238 L CB 0.733 42.575 42.059 -0.362 0.000 1.186 238 L HN 0.093 nan 8.230 nan 0.000 0.436 239 P HA 0.220 nan 4.420 nan 0.000 0.271 239 P C -1.174 176.130 177.300 0.007 0.000 1.220 239 P CA 0.024 63.102 63.100 -0.037 0.000 0.768 239 P CB 1.094 32.795 31.700 0.000 0.000 0.848 240 V N 2.724 122.654 119.914 0.027 0.000 3.000 240 V HA 0.135 4.253 4.120 -0.004 0.000 0.300 240 V C 0.542 176.681 176.094 0.074 0.000 1.251 240 V CA -0.167 62.188 62.300 0.092 0.000 0.972 240 V CB 2.384 34.258 31.823 0.085 0.000 1.065 240 V HN 0.374 nan 8.190 nan 0.000 0.431 241 S N 2.078 117.859 115.700 0.134 0.000 2.540 241 S HA 0.464 4.932 4.470 -0.004 0.000 0.218 241 S C 0.333 175.100 174.600 0.278 0.000 0.977 241 S CA 0.495 58.785 58.200 0.151 0.000 0.918 241 S CB 0.694 63.988 63.200 0.158 0.000 0.806 241 S HN 1.138 nan 8.310 nan 0.000 0.496 242 G N 1.034 109.988 108.800 0.255 0.000 2.742 242 G HA2 0.582 4.540 3.960 -0.004 0.000 0.296 242 G HA3 0.582 4.540 3.960 -0.004 0.000 0.296 242 G C -2.137 172.788 174.900 0.043 0.000 1.436 242 G CA -0.566 44.664 45.100 0.217 0.000 0.928 242 G HN 0.135 nan 8.290 nan 0.000 0.520 243 L N 0.701 121.835 121.223 -0.149 0.000 2.385 243 L HA 0.918 5.256 4.340 -0.004 0.000 0.273 243 L C -1.859 174.711 176.870 -0.501 0.000 0.990 243 L CA -1.135 53.589 54.840 -0.193 0.000 0.821 243 L CB 1.455 43.388 42.059 -0.211 0.000 1.279 243 L HN 0.368 nan 8.230 nan 0.000 0.412 244 F N 4.471 124.218 119.950 -0.339 0.000 2.518 244 F HA 0.521 5.048 4.527 -0.001 0.000 0.323 244 F C -0.815 174.847 175.800 -0.231 0.000 1.129 244 F CA -0.345 57.478 58.000 -0.295 0.000 0.920 244 F CB 1.520 40.401 39.000 -0.199 0.000 1.160 244 F HN 0.310 nan 8.300 nan 0.000 0.440 245 Y N 1.739 122.119 120.300 0.134 0.000 2.299 245 Y HA 0.560 5.107 4.550 -0.005 0.000 0.326 245 Y C 0.364 176.321 175.900 0.094 0.000 1.164 245 Y CA -1.370 56.782 58.100 0.087 0.000 1.234 245 Y CB 1.324 39.803 38.460 0.032 0.000 1.219 245 Y HN 0.600 nan 8.280 nan 0.000 0.497 246 A N 4.098 127.057 122.820 0.231 0.000 3.370 246 A HA 0.459 4.777 4.320 -0.004 0.000 0.295 246 A C -0.128 177.505 177.584 0.081 0.000 1.030 246 A CA -0.423 51.697 52.037 0.138 0.000 0.883 246 A CB -1.020 18.057 19.000 0.129 0.000 1.191 246 A HN 0.832 nan 8.150 nan 0.000 0.507 247 I N -2.667 117.913 120.570 0.017 0.000 3.817 247 I HA 0.657 4.824 4.170 -0.004 0.000 0.325 247 I C 0.488 176.560 176.117 -0.074 0.000 1.550 247 I CA -0.035 61.252 61.300 -0.020 0.000 1.100 247 I CB 0.562 38.540 38.000 -0.037 0.000 1.216 247 I HN 0.696 nan 8.210 nan 0.000 0.481 248 G N 0.951 109.670 108.800 -0.135 0.000 2.440 248 G HA2 0.048 4.006 3.960 -0.004 0.000 0.684 248 G HA3 0.048 4.006 3.960 -0.004 0.000 0.684 248 G C -1.581 173.043 174.900 -0.461 0.000 1.309 248 G CA -0.942 44.084 45.100 -0.124 0.000 0.931 248 G HN 0.486 nan 8.290 nan 0.000 0.612 249 H N -1.089 118.031 119.070 0.083 0.000 2.768 249 H HA 0.734 5.287 4.556 -0.004 0.000 0.371 249 H C -0.285 175.038 175.328 -0.009 0.000 1.151 249 H CA -0.193 55.898 56.048 0.072 0.000 1.165 249 H CB 2.247 32.112 29.762 0.172 0.000 1.722 249 H HN 0.499 nan 8.280 nan 0.000 0.543 250 T N 4.837 119.404 114.554 0.021 0.000 3.042 250 T HA 0.227 4.575 4.350 -0.004 0.000 0.356 250 T C -2.632 171.975 174.700 -0.155 0.000 1.233 250 T CA -1.514 60.543 62.100 -0.072 0.000 1.038 250 T CB 0.408 69.242 68.868 -0.057 0.000 1.089 250 T HN 0.358 nan 8.240 nan 0.000 0.531 251 P HA 0.148 nan 4.420 nan 0.000 0.263 251 P C -0.251 176.923 177.300 -0.211 0.000 1.195 251 P CA -0.257 62.572 63.100 -0.452 0.000 0.762 251 P CB 0.370 31.539 31.700 -0.884 0.000 0.799 252 A N 3.381 126.129 122.820 -0.121 0.000 3.026 252 A HA 0.257 4.574 4.320 -0.004 0.000 0.272 252 A C 1.207 178.761 177.584 -0.050 0.000 1.782 252 A CA 0.060 52.056 52.037 -0.067 0.000 1.451 252 A CB -1.126 17.854 19.000 -0.033 0.000 1.081 252 A HN 0.580 nan 8.150 nan 0.000 0.611 253 T N -2.677 111.838 114.554 -0.065 0.000 3.085 253 T HA 0.170 4.518 4.350 -0.004 0.000 0.264 253 T C 1.237 175.909 174.700 -0.047 0.000 1.019 253 T CA -0.064 62.013 62.100 -0.038 0.000 0.910 253 T CB -0.055 68.791 68.868 -0.037 0.000 1.059 253 T HN 0.524 nan 8.240 nan 0.000 0.542 254 K N 1.746 122.114 120.400 -0.052 0.000 2.074 254 K HA -0.047 4.270 4.320 -0.004 0.000 0.209 254 K C 2.165 178.730 176.600 -0.060 0.000 1.048 254 K CA 1.974 58.227 56.287 -0.057 0.000 0.926 254 K CB -0.607 31.859 32.500 -0.057 0.000 0.713 254 K HN 0.644 nan 8.250 nan 0.000 0.444 255 I N -1.162 119.378 120.570 -0.051 0.000 2.700 255 I HA -0.140 4.028 4.170 -0.004 0.000 0.261 255 I C 1.433 177.506 176.117 -0.073 0.000 1.219 255 I CA 1.087 62.357 61.300 -0.050 0.000 1.463 255 I CB -0.233 37.748 38.000 -0.031 0.000 1.092 255 I HN -0.101 nan 8.210 nan 0.000 0.452 256 V N -1.590 118.267 119.914 -0.095 0.000 3.346 256 V HA 0.573 4.691 4.120 -0.004 0.000 0.309 256 V C 1.178 177.171 176.094 -0.168 0.000 1.457 256 V CA -0.323 61.867 62.300 -0.183 0.000 1.069 256 V CB -0.966 30.685 31.823 -0.288 0.000 0.944 256 V HN 0.304 nan 8.190 nan 0.000 0.449 257 A N 1.227 123.981 122.820 -0.109 0.000 2.567 257 A HA 0.471 4.789 4.320 -0.004 0.000 0.240 257 A C 1.744 179.269 177.584 -0.098 0.000 1.053 257 A CA 1.148 53.130 52.037 -0.090 0.000 0.755 257 A CB -0.658 18.302 19.000 -0.067 0.000 0.978 257 A HN 2.010 nan 8.150 nan 0.000 0.507 258 G N 1.245 109.990 108.800 -0.092 0.000 2.225 258 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.254 258 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.254 258 G C 0.744 175.579 174.900 -0.108 0.000 0.988 258 G CA 0.853 45.903 45.100 -0.083 0.000 0.625 258 G HN 0.790 nan 8.290 nan 0.000 0.527 259 Q N -0.622 119.082 119.800 -0.160 0.000 2.350 259 Q HA 0.450 4.787 4.340 -0.004 0.000 0.225 259 Q C 0.781 176.620 176.000 -0.267 0.000 0.878 259 Q CA 1.028 56.707 55.803 -0.206 0.000 0.935 259 Q CB 1.612 30.193 28.738 -0.262 0.000 1.099 259 Q HN 1.082 nan 8.270 nan 0.000 0.527 260 V N -2.005 117.749 119.914 -0.266 0.000 2.888 260 V HA 0.434 4.551 4.120 -0.004 0.000 0.309 260 V C -1.406 174.615 176.094 -0.123 0.000 1.114 260 V CA -1.252 60.898 62.300 -0.250 0.000 0.940 260 V CB 2.287 33.845 31.823 -0.442 0.000 1.021 260 V HN -0.103 nan 8.190 nan 0.000 0.426 261 D N 3.783 124.143 120.400 -0.067 0.000 2.417 261 D HA 0.437 5.075 4.640 -0.004 0.000 0.250 261 D C 0.639 176.938 176.300 -0.000 0.000 1.166 261 D CA 0.558 54.541 54.000 -0.029 0.000 0.881 261 D CB 1.569 42.362 40.800 -0.012 0.000 1.164 261 D HN 1.017 nan 8.370 nan 0.000 0.467 262 T N -1.007 113.550 114.554 0.005 0.000 2.949 262 T HA 0.502 4.850 4.350 -0.004 0.000 0.287 262 T C -0.042 174.688 174.700 0.050 0.000 1.034 262 T CA -1.109 61.014 62.100 0.039 0.000 1.018 262 T CB 1.736 70.620 68.868 0.027 0.000 1.135 262 T HN 0.271 nan 8.240 nan 0.000 0.532 263 D N -0.666 119.788 120.400 0.089 0.000 2.451 263 D HA 0.397 5.035 4.640 -0.004 0.000 0.259 263 D C 1.634 177.982 176.300 0.081 0.000 1.201 263 D CA -0.079 53.969 54.000 0.079 0.000 1.028 263 D CB -0.288 40.563 40.800 0.085 0.000 1.095 263 D HN 0.695 nan 8.370 nan 0.000 0.539 264 E N -0.113 120.126 120.200 0.065 0.000 2.136 264 E HA -0.212 4.136 4.350 -0.004 0.000 0.202 264 E C 2.016 178.663 176.600 0.079 0.000 1.019 264 E CA 2.675 59.109 56.400 0.058 0.000 0.819 264 E CB -1.231 28.497 29.700 0.047 0.000 0.739 264 E HN 0.695 nan 8.360 nan 0.000 0.458 265 A N -1.598 121.305 122.820 0.138 0.000 2.208 265 A HA 0.468 4.786 4.320 -0.004 0.000 0.209 265 A C 2.348 179.991 177.584 0.099 0.000 1.161 265 A CA 1.349 53.485 52.037 0.164 0.000 0.782 265 A CB -0.202 18.993 19.000 0.325 0.000 0.816 265 A HN 1.679 nan 8.150 nan 0.000 0.477 266 G N -2.672 106.182 108.800 0.090 0.000 2.179 266 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.220 266 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.220 266 G C -0.038 174.847 174.900 -0.025 0.000 0.990 266 G CA 0.034 45.132 45.100 -0.003 0.000 0.646 266 G HN 0.367 nan 8.290 nan 0.000 0.517 267 Y N 0.702 121.017 120.300 0.024 0.000 2.411 267 Y HA 0.519 5.068 4.550 -0.003 0.000 0.333 267 Y C 1.697 177.616 175.900 0.032 0.000 1.186 267 Y CA -0.558 57.560 58.100 0.031 0.000 1.381 267 Y CB 0.438 38.914 38.460 0.027 0.000 1.273 267 Y HN 0.179 nan 8.280 nan 0.000 0.546 268 I N 3.951 124.629 120.570 0.181 0.000 2.821 268 I HA -0.115 4.053 4.170 -0.004 0.000 0.294 268 I C 0.099 176.301 176.117 0.142 0.000 1.210 268 I CA 0.539 61.929 61.300 0.149 0.000 1.430 268 I CB 0.057 38.159 38.000 0.171 0.000 1.356 268 I HN 0.411 nan 8.210 nan 0.000 0.563 269 K N 5.868 126.328 120.400 0.099 0.000 2.310 269 K HA 0.202 4.519 4.320 -0.004 0.000 0.290 269 K C 0.115 176.760 176.600 0.075 0.000 1.077 269 K CA -0.369 55.964 56.287 0.076 0.000 0.922 269 K CB 0.445 32.975 32.500 0.051 0.000 1.057 269 K HN 0.648 nan 8.250 nan 0.000 0.479 270 T N -1.482 113.118 114.554 0.077 0.000 2.913 270 T HA 0.187 4.535 4.350 -0.004 0.000 0.287 270 T C 0.507 175.241 174.700 0.057 0.000 1.008 270 T CA -1.002 61.142 62.100 0.073 0.000 1.067 270 T CB 1.161 70.077 68.868 0.080 0.000 0.996 270 T HN 0.119 nan 8.240 nan 0.000 0.513 271 V N 5.021 124.969 119.914 0.056 0.000 2.452 271 V HA 0.133 4.250 4.120 -0.004 0.000 0.286 271 V C -1.806 174.316 176.094 0.048 0.000 0.995 271 V CA -1.096 61.233 62.300 0.049 0.000 1.116 271 V CB -0.646 31.209 31.823 0.052 0.000 0.954 271 V HN 0.820 nan 8.190 nan 0.000 0.473 272 P HA 0.145 nan 4.420 nan 0.000 0.266 272 P C 1.024 178.345 177.300 0.036 0.000 1.193 272 P CA 1.172 64.296 63.100 0.040 0.000 0.770 272 P CB 0.433 32.154 31.700 0.034 0.000 0.836 273 G N 0.222 109.041 108.800 0.033 0.000 2.184 273 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.264 273 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.264 273 G C 0.171 175.084 174.900 0.022 0.000 0.975 273 G CA 0.474 45.587 45.100 0.021 0.000 0.642 273 G HN 1.018 nan 8.290 nan 0.000 0.536 274 S N -2.149 113.572 115.700 0.036 0.000 2.672 274 S HA 0.734 5.202 4.470 -0.004 0.000 0.271 274 S C 0.696 175.336 174.600 0.068 0.000 1.171 274 S CA 0.756 58.984 58.200 0.047 0.000 0.817 274 S CB 1.054 64.293 63.200 0.065 0.000 1.150 274 S HN 1.534 nan 8.310 nan 0.000 0.478 275 S N 0.202 115.962 115.700 0.100 0.000 2.557 275 S HA 0.365 4.833 4.470 -0.004 0.000 0.223 275 S C 0.486 175.227 174.600 0.235 0.000 0.969 275 S CA -0.579 57.709 58.200 0.147 0.000 0.927 275 S CB -0.456 62.827 63.200 0.138 0.000 0.806 275 S HN 0.613 nan 8.310 nan 0.000 0.489 276 L N 3.354 124.703 121.223 0.211 0.000 2.461 276 L HA 0.307 4.644 4.340 -0.004 0.000 0.272 276 L C 1.222 178.126 176.870 0.058 0.000 1.197 276 L CA 0.461 55.391 54.840 0.149 0.000 0.836 276 L CB 0.554 42.691 42.059 0.130 0.000 1.105 276 L HN 0.525 nan 8.230 nan 0.000 0.477 277 T N -2.026 112.519 114.554 -0.016 0.000 2.678 277 T HA 0.249 4.597 4.350 -0.004 0.000 0.260 277 T C 1.003 175.699 174.700 -0.006 0.000 0.932 277 T CA 0.116 62.233 62.100 0.028 0.000 1.043 277 T CB 1.165 70.105 68.868 0.121 0.000 1.413 277 T HN 0.549 nan 8.240 nan 0.000 0.568 278 S N -0.858 114.837 115.700 -0.008 0.000 2.527 278 S HA 0.209 4.677 4.470 -0.004 0.000 0.222 278 S C 0.476 175.051 174.600 -0.042 0.000 0.985 278 S CA -0.340 57.845 58.200 -0.025 0.000 0.921 278 S CB -0.458 62.724 63.200 -0.031 0.000 0.772 278 S HN 0.589 nan 8.310 nan 0.000 0.529 279 V N 3.758 123.635 119.914 -0.061 0.000 2.347 279 V HA 0.431 4.549 4.120 -0.004 0.000 0.280 279 V C -2.563 173.492 176.094 -0.066 0.000 1.021 279 V CA -2.264 60.008 62.300 -0.046 0.000 0.847 279 V CB 0.939 32.695 31.823 -0.112 0.000 0.990 279 V HN 0.127 nan 8.190 nan 0.000 0.444 280 P HA 0.247 nan 4.420 nan 0.000 0.269 280 P C 1.080 178.146 177.300 -0.389 0.000 1.209 280 P CA 1.172 64.159 63.100 -0.188 0.000 0.776 280 P CB 0.784 32.514 31.700 0.050 0.000 0.876 281 G N 1.084 109.159 108.800 -1.210 0.000 2.234 281 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.260 281 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.260 281 G C -0.163 174.476 174.900 -0.435 0.000 0.987 281 G CA -0.215 44.234 45.100 -1.085 0.000 0.625 281 G HN 0.536 nan 8.290 nan 0.000 0.532 282 F N 1.199 120.689 119.950 -0.766 0.000 2.426 282 F HA 0.759 5.284 4.527 -0.004 0.000 0.348 282 F C -0.554 174.802 175.800 -0.741 0.000 1.124 282 F CA -1.524 56.180 58.000 -0.493 0.000 1.008 282 F CB 0.764 39.529 39.000 -0.392 0.000 1.139 282 F HN -0.050 nan 8.300 nan 0.000 0.452 283 F N 4.016 123.645 119.950 -0.534 0.000 2.577 283 F HA 0.809 5.333 4.527 -0.004 0.000 0.318 283 F C -0.196 175.355 175.800 -0.416 0.000 1.065 283 F CA -1.004 56.817 58.000 -0.298 0.000 0.929 283 F CB 1.960 40.840 39.000 -0.200 0.000 1.237 283 F HN 0.558 nan 8.300 nan 0.000 0.468 284 A N 1.350 124.164 122.820 -0.010 0.000 2.386 284 A HA 0.966 5.284 4.320 -0.004 0.000 0.311 284 A C -1.426 176.175 177.584 0.028 0.000 1.068 284 A CA -0.590 51.426 52.037 -0.035 0.000 0.743 284 A CB 1.379 20.411 19.000 0.052 0.000 1.258 284 A HN 1.106 nan 8.150 nan 0.000 0.429 285 A N 0.781 123.612 122.820 0.018 0.000 2.515 285 A HA 0.977 5.294 4.320 -0.004 0.000 0.298 285 A C 0.380 177.997 177.584 0.054 0.000 1.059 285 A CA 0.256 52.313 52.037 0.034 0.000 0.698 285 A CB 1.011 20.018 19.000 0.012 0.000 1.289 285 A HN 2.907 nan 8.150 nan 0.000 0.404 286 G N 0.960 109.803 108.800 0.071 0.000 2.512 286 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.210 286 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.210 286 G C 0.003 174.974 174.900 0.117 0.000 1.295 286 G CA 0.432 45.585 45.100 0.089 0.000 0.934 286 G HN 0.727 nan 8.290 nan 0.000 0.554 287 D N -0.492 119.986 120.400 0.130 0.000 2.371 287 D HA 0.080 4.718 4.640 -0.004 0.000 0.221 287 D C 2.317 178.770 176.300 0.256 0.000 0.986 287 D CA 1.026 55.132 54.000 0.176 0.000 0.899 287 D CB 0.313 41.208 40.800 0.159 0.000 0.902 287 D HN 0.466 nan 8.370 nan 0.000 0.530 288 V N 0.662 120.678 119.914 0.169 0.000 3.217 288 V HA -0.136 3.982 4.120 -0.004 0.000 0.264 288 V C 0.915 177.167 176.094 0.263 0.000 1.135 288 V CA 1.329 63.709 62.300 0.134 0.000 1.142 288 V CB -0.108 31.753 31.823 0.062 0.000 0.754 288 V HN 0.224 nan 8.190 nan 0.000 0.484 289 Q N -0.707 119.250 119.800 0.262 0.000 2.086 289 Q HA 0.339 4.677 4.340 -0.004 0.000 0.220 289 Q C -0.345 175.742 176.000 0.144 0.000 0.792 289 Q CA -0.084 55.855 55.803 0.227 0.000 1.062 289 Q CB 0.348 29.171 28.738 0.143 0.000 1.198 289 Q HN 0.460 nan 8.270 nan 0.000 0.466 290 D N 0.234 120.719 120.400 0.142 0.000 2.575 290 D HA 0.260 4.897 4.640 -0.004 0.000 0.250 290 D C -0.162 176.019 176.300 -0.199 0.000 1.279 290 D CA -0.402 53.594 54.000 -0.006 0.000 0.925 290 D CB 1.491 42.348 40.800 0.095 0.000 1.261 290 D HN 0.062 nan 8.370 nan 0.000 0.567 291 S N 2.646 118.044 115.700 -0.504 0.000 2.554 291 S HA 0.093 4.561 4.470 -0.004 0.000 0.226 291 S C 1.074 175.437 174.600 -0.395 0.000 0.980 291 S CA -0.315 57.479 58.200 -0.676 0.000 0.939 291 S CB -0.054 62.500 63.200 -1.076 0.000 0.832 291 S HN 0.577 nan 8.310 nan 0.000 0.486 292 K N -0.315 119.876 120.400 -0.347 0.000 2.344 292 K HA 0.285 4.603 4.320 -0.004 0.000 0.200 292 K C 0.960 177.281 176.600 -0.465 0.000 1.132 292 K CA 0.030 56.044 56.287 -0.455 0.000 0.935 292 K CB -0.367 31.767 32.500 -0.610 0.000 1.089 292 K HN 0.263 nan 8.250 nan 0.000 0.496 293 Y N 2.123 122.373 120.300 -0.082 0.000 2.239 293 Y HA 0.117 4.664 4.550 -0.004 0.000 0.293 293 Y C 0.179 176.051 175.900 -0.047 0.000 1.126 293 Y CA 0.954 59.022 58.100 -0.053 0.000 1.128 293 Y CB -0.082 38.359 38.460 -0.031 0.000 1.066 293 Y HN 0.073 nan 8.280 nan 0.000 0.516 294 R N 0.416 120.995 120.500 0.132 0.000 3.146 294 R HA -0.186 4.151 4.340 -0.004 0.000 0.250 294 R C -1.339 175.019 176.300 0.096 0.000 0.912 294 R CA 0.237 56.380 56.100 0.072 0.000 0.633 294 R CB -2.554 27.723 30.300 -0.039 0.000 1.180 294 R HN 0.217 nan 8.270 nan 0.000 0.464 295 Q N -0.275 119.598 119.800 0.123 0.000 2.484 295 Q HA 0.603 4.941 4.340 -0.004 0.000 0.285 295 Q C 0.830 176.923 176.000 0.154 0.000 1.097 295 Q CA -0.106 55.774 55.803 0.127 0.000 0.802 295 Q CB 1.913 30.716 28.738 0.109 0.000 1.444 295 Q HN 0.336 nan 8.270 nan 0.000 0.429 296 A N 0.965 123.910 122.820 0.210 0.000 1.902 296 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 296 A C 1.715 179.514 177.584 0.358 0.000 1.181 296 A CA 1.650 53.861 52.037 0.291 0.000 0.623 296 A CB -0.399 18.822 19.000 0.367 0.000 0.818 296 A HN 0.646 nan 8.150 nan 0.000 0.443 297 I N 0.477 121.192 120.570 0.242 0.000 2.439 297 I HA -0.168 4.000 4.170 -0.004 0.000 0.251 297 I C 2.555 178.670 176.117 -0.003 0.000 1.139 297 I CA 2.220 63.505 61.300 -0.024 0.000 1.438 297 I CB -0.260 37.557 38.000 -0.306 0.000 1.085 297 I HN 0.484 nan 8.210 nan 0.000 0.427 298 T N -2.652 111.912 114.554 0.016 0.000 2.821 298 T HA -0.089 4.259 4.350 -0.004 0.000 0.267 298 T C 1.992 176.717 174.700 0.042 0.000 1.046 298 T CA 1.516 63.611 62.100 -0.009 0.000 1.139 298 T CB -0.739 68.121 68.868 -0.014 0.000 0.871 298 T HN 0.279 nan 8.240 nan 0.000 0.454 299 S N 1.885 117.643 115.700 0.096 0.000 2.371 299 S HA 0.186 4.654 4.470 -0.004 0.000 0.224 299 S C 2.670 177.333 174.600 0.105 0.000 1.029 299 S CA 0.758 59.020 58.200 0.104 0.000 0.978 299 S CB -0.818 62.458 63.200 0.128 0.000 0.833 299 S HN 0.739 nan 8.310 nan 0.000 0.466 300 A N 1.961 124.873 122.820 0.154 0.000 1.859 300 A HA -0.041 4.276 4.320 -0.004 0.000 0.217 300 A C 2.378 180.014 177.584 0.086 0.000 1.198 300 A CA 1.990 54.130 52.037 0.171 0.000 0.629 300 A CB -1.693 17.482 19.000 0.292 0.000 0.830 300 A HN 0.512 nan 8.150 nan 0.000 0.446 301 G N -0.850 107.973 108.800 0.039 0.000 2.529 301 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.219 301 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.219 301 G C 1.978 176.857 174.900 -0.036 0.000 1.177 301 G CA 1.910 46.998 45.100 -0.020 0.000 0.773 301 G HN 0.687 nan 8.290 nan 0.000 0.573 302 S N 0.599 116.293 115.700 -0.010 0.000 2.383 302 S HA -0.034 4.434 4.470 -0.004 0.000 0.229 302 S C 2.478 177.065 174.600 -0.023 0.000 1.030 302 S CA 1.987 60.182 58.200 -0.008 0.000 1.002 302 S CB -0.744 62.472 63.200 0.026 0.000 0.829 302 S HN 0.528 nan 8.310 nan 0.000 0.467 303 G N 0.029 108.827 108.800 -0.003 0.000 2.402 303 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.216 303 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.216 303 G C 1.868 176.726 174.900 -0.070 0.000 1.162 303 G CA 0.953 46.048 45.100 -0.008 0.000 0.777 303 G HN 0.653 nan 8.290 nan 0.000 0.539 304 C N 0.737 119.968 119.300 -0.116 0.000 2.413 304 C HA -0.051 4.407 4.460 -0.004 0.000 0.277 304 C C 2.969 177.760 174.990 -0.330 0.000 1.228 304 C CA 1.633 60.445 59.018 -0.343 0.000 1.731 304 C CB -0.979 26.519 27.740 -0.404 0.000 2.042 304 C HN 0.490 nan 8.230 nan 0.000 0.468 305 M N 1.146 120.620 119.600 -0.210 0.000 2.082 305 M HA -0.178 4.300 4.480 -0.004 0.000 0.258 305 M C 2.502 178.697 176.300 -0.175 0.000 1.069 305 M CA 2.382 57.582 55.300 -0.166 0.000 1.102 305 M CB -0.631 31.913 32.600 -0.092 0.000 1.336 305 M HN 0.587 nan 8.290 nan 0.000 0.404 306 A N 0.140 122.869 122.820 -0.153 0.000 1.969 306 A HA 0.007 4.325 4.320 -0.004 0.000 0.218 306 A C 2.361 179.753 177.584 -0.321 0.000 1.169 306 A CA 1.747 53.665 52.037 -0.198 0.000 0.635 306 A CB -0.804 18.147 19.000 -0.082 0.000 0.810 306 A HN 0.510 nan 8.150 nan 0.000 0.445 307 A N -0.040 122.644 122.820 -0.226 0.000 1.855 307 A HA -0.022 4.295 4.320 -0.004 0.000 0.215 307 A C 2.174 179.628 177.584 -0.218 0.000 1.191 307 A CA 1.451 53.376 52.037 -0.187 0.000 0.613 307 A CB -0.622 18.330 19.000 -0.080 0.000 0.829 307 A HN 0.456 nan 8.150 nan 0.000 0.442 308 L N -0.327 120.758 121.223 -0.230 0.000 1.994 308 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 308 L C 2.185 178.940 176.870 -0.192 0.000 1.071 308 L CA 1.622 56.353 54.840 -0.180 0.000 0.745 308 L CB -0.834 41.117 42.059 -0.179 0.000 0.892 308 L HN 0.361 nan 8.230 nan 0.000 0.431 309 D N 0.271 120.520 120.400 -0.252 0.000 2.182 309 D HA -0.178 4.460 4.640 -0.004 0.000 0.201 309 D C 2.133 178.150 176.300 -0.472 0.000 0.986 309 D CA 1.566 55.412 54.000 -0.257 0.000 0.847 309 D CB 0.021 40.703 40.800 -0.196 0.000 0.942 309 D HN 0.369 nan 8.370 nan 0.000 0.467 310 A N 0.940 123.281 122.820 -0.799 0.000 1.970 310 A HA -0.135 4.183 4.320 -0.004 0.000 0.216 310 A C 2.077 179.578 177.584 -0.139 0.000 1.170 310 A CA 0.934 52.529 52.037 -0.737 0.000 0.645 310 A CB -0.283 18.299 19.000 -0.697 0.000 0.816 310 A HN 0.155 nan 8.150 nan 0.000 0.447 311 E N 0.261 120.384 120.200 -0.127 0.000 2.023 311 E HA -0.207 4.140 4.350 -0.004 0.000 0.196 311 E C 1.960 178.561 176.600 0.002 0.000 1.003 311 E CA 1.420 57.800 56.400 -0.033 0.000 0.809 311 E CB -0.208 29.474 29.700 -0.030 0.000 0.755 311 E HN 0.501 nan 8.360 nan 0.000 0.449 312 K N 0.187 120.586 120.400 -0.001 0.000 2.059 312 K HA -0.254 4.063 4.320 -0.004 0.000 0.212 312 K C 2.237 178.892 176.600 0.091 0.000 1.050 312 K CA 1.828 58.137 56.287 0.037 0.000 0.927 312 K CB -0.403 32.123 32.500 0.044 0.000 0.714 312 K HN 0.230 nan 8.250 nan 0.000 0.447 313 Y N 1.557 121.887 120.300 0.050 0.000 2.242 313 Y HA -0.132 4.415 4.550 -0.004 0.000 0.291 313 Y C 1.858 177.815 175.900 0.095 0.000 1.137 313 Y CA 1.091 59.278 58.100 0.144 0.000 1.181 313 Y CB -0.167 38.529 38.460 0.393 0.000 0.989 313 Y HN -0.042 nan 8.280 nan 0.000 0.527 314 L N -0.611 120.623 121.223 0.019 0.000 2.079 314 L HA -0.244 4.094 4.340 -0.004 0.000 0.210 314 L C 2.213 179.011 176.870 -0.120 0.000 1.081 314 L CA 1.883 56.679 54.840 -0.073 0.000 0.752 314 L CB -0.883 41.190 42.059 0.024 0.000 0.896 314 L HN 0.205 nan 8.230 nan 0.000 0.433 315 T N -0.975 113.535 114.554 -0.073 0.000 2.929 315 T HA -0.115 4.232 4.350 -0.004 0.000 0.271 315 T C 1.917 176.563 174.700 -0.091 0.000 1.085 315 T CA 1.379 63.441 62.100 -0.062 0.000 1.125 315 T CB -0.157 68.693 68.868 -0.030 0.000 0.874 315 T HN 0.526 nan 8.240 nan 0.000 0.494 316 S N 0.053 115.663 115.700 -0.151 0.000 2.558 316 S HA 0.188 4.655 4.470 -0.004 0.000 0.217 316 S C 0.660 175.153 174.600 -0.179 0.000 0.975 316 S CA -0.264 57.849 58.200 -0.146 0.000 0.912 316 S CB -0.264 62.844 63.200 -0.154 0.000 0.776 316 S HN 0.104 nan 8.310 nan 0.000 0.526 317 L N 0.000 121.091 121.223 -0.221 0.000 2.949 317 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 317 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 317 L CB 0.000 41.950 42.059 -0.181 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502