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 2hk2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKSGKARAH TNIALIKYWG KKDEALIIPM NNSISVTLEK FYTETKVTFN DATA SEQUENCE DQLTQDQFWL NGEKVSGKEL EKISKYMDIV RNRAGIDWYA EIESDNFVPT DATA SEQUENCE AAGLASSASA YAALAAACNQ ALDMQLSDKD LSRLARIGSG SASRSIYGGF DATA SEQUENCE AEWEKGYSDE TSYAVPLESN HFEDDLAMIF VVINQHSKKV PSRYGMSLTR DATA SEQUENCE NTSRFYQYWL DHIDEDLAEA KAAIQDKDFK RLGEVIEENG LRMHATNLGS DATA SEQUENCE TPPFTYLVQE SYDVMALVHE CREAGYPCYF TMDAGPNVKI LVEKKNKQQI DATA SEQUENCE IDKLLTQFDN NQIIDSDIIA TGIEIIEXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH DATA SEQUENCE MLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.468 176.300 0.280 0.000 1.140 1 M CA 0.000 55.392 55.300 0.153 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 I N 2.380 123.079 120.570 0.214 0.000 2.845 2 I HA 0.080 4.252 4.170 0.003 0.000 0.296 2 I C -0.297 176.021 176.117 0.335 0.000 1.216 2 I CA 0.491 61.975 61.300 0.307 0.000 1.438 2 I CB 0.096 38.213 38.000 0.195 0.000 1.342 2 I HN 0.197 nan 8.210 nan 0.000 0.577 3 K N 5.528 126.183 120.400 0.425 0.000 2.235 3 K HA 0.548 4.870 4.320 0.003 0.000 0.266 3 K C -0.513 176.281 176.600 0.322 0.000 0.980 3 K CA -0.500 55.952 56.287 0.275 0.000 0.849 3 K CB 1.763 34.328 32.500 0.110 0.000 1.098 3 K HN 0.897 nan 8.250 nan 0.000 0.445 4 S N 0.740 116.570 115.700 0.216 0.000 2.579 4 S HA 0.877 5.348 4.470 0.003 0.000 0.272 4 S C -0.639 174.046 174.600 0.142 0.000 1.141 4 S CA -0.776 57.541 58.200 0.196 0.000 0.843 4 S CB 2.162 65.451 63.200 0.147 0.000 1.122 4 S HN 0.711 nan 8.310 nan 0.000 0.468 5 G N 0.284 109.162 108.800 0.130 0.000 2.646 5 G HA2 0.637 4.599 3.960 0.003 0.000 0.291 5 G HA3 0.637 4.599 3.960 0.003 0.000 0.291 5 G C -2.124 172.827 174.900 0.085 0.000 1.445 5 G CA -0.860 44.298 45.100 0.098 0.000 0.814 5 G HN 0.817 nan 8.290 nan 0.000 0.495 6 K N -0.526 119.913 120.400 0.066 0.000 2.525 6 K HA 0.763 5.085 4.320 0.003 0.000 0.254 6 K C -0.947 175.682 176.600 0.048 0.000 0.934 6 K CA -0.536 55.787 56.287 0.060 0.000 0.802 6 K CB 2.146 34.677 32.500 0.051 0.000 1.295 6 K HN 1.165 nan 8.250 nan 0.000 0.433 7 A N 3.094 125.945 122.820 0.051 0.000 2.556 7 A HA 0.696 5.018 4.320 0.003 0.000 0.294 7 A C -1.641 175.964 177.584 0.035 0.000 1.091 7 A CA -0.851 51.207 52.037 0.035 0.000 0.704 7 A CB 1.829 20.852 19.000 0.039 0.000 1.300 7 A HN 0.713 nan 8.150 nan 0.000 0.406 8 R N 0.764 121.267 120.500 0.005 0.000 2.439 8 R HA 0.682 5.024 4.340 0.003 0.000 0.310 8 R C -1.018 175.272 176.300 -0.017 0.000 0.955 8 R CA -0.220 55.867 56.100 -0.023 0.000 0.853 8 R CB 1.585 31.800 30.300 -0.141 0.000 1.171 8 R HN 1.112 nan 8.270 nan 0.000 0.449 9 A N 4.489 127.315 122.820 0.010 0.000 2.355 9 A HA 0.469 4.791 4.320 0.003 0.000 0.317 9 A C -1.055 176.555 177.584 0.044 0.000 1.094 9 A CA -0.729 51.342 52.037 0.056 0.000 0.764 9 A CB 0.970 20.009 19.000 0.064 0.000 1.230 9 A HN 0.819 nan 8.150 nan 0.000 0.448 10 H N 0.876 120.027 119.070 0.135 0.000 2.488 10 H HA 0.363 4.920 4.556 0.003 0.000 0.347 10 H C 0.816 176.250 175.328 0.177 0.000 1.174 10 H CA 0.640 56.806 56.048 0.197 0.000 1.307 10 H CB 1.464 31.310 29.762 0.140 0.000 1.517 10 H HN 0.840 nan 8.280 nan 0.000 0.554 11 T N 0.262 115.014 114.554 0.329 0.000 2.856 11 T HA 0.109 4.461 4.350 0.003 0.000 0.306 11 T C 0.300 175.155 174.700 0.258 0.000 1.062 11 T CA -0.803 61.455 62.100 0.262 0.000 1.083 11 T CB 0.336 69.368 68.868 0.272 0.000 0.984 11 T HN 0.794 nan 8.240 nan 0.000 0.542 12 N N 0.291 119.119 118.700 0.213 0.000 2.262 12 N HA 0.552 5.294 4.740 0.003 0.000 0.295 12 N C -1.167 174.461 175.510 0.198 0.000 1.161 12 N CA -1.290 51.874 53.050 0.190 0.000 0.767 12 N CB 1.533 40.116 38.487 0.159 0.000 1.499 12 N HN 0.957 nan 8.380 nan 0.000 0.476 13 I N -0.458 120.217 120.570 0.176 0.000 2.441 13 I HA 0.809 4.981 4.170 0.003 0.000 0.295 13 I C -0.504 175.700 176.117 0.145 0.000 0.994 13 I CA -0.951 60.443 61.300 0.157 0.000 1.144 13 I CB 1.697 39.773 38.000 0.127 0.000 1.314 13 I HN 0.763 nan 8.210 nan 0.000 0.445 14 A N 6.498 129.422 122.820 0.173 0.000 2.438 14 A HA 0.364 4.685 4.320 0.003 0.000 0.280 14 A C 0.675 178.357 177.584 0.164 0.000 1.160 14 A CA -0.307 51.851 52.037 0.202 0.000 0.821 14 A CB 0.009 19.169 19.000 0.267 0.000 1.101 14 A HN 0.853 nan 8.150 nan 0.000 0.515 15 L N 3.046 124.366 121.223 0.162 0.000 2.102 15 L HA 0.132 4.474 4.340 0.003 0.000 0.202 15 L C 0.816 177.771 176.870 0.142 0.000 1.076 15 L CA 1.285 56.207 54.840 0.137 0.000 0.761 15 L CB -0.510 41.643 42.059 0.157 0.000 0.921 15 L HN 0.556 nan 8.230 nan 0.000 0.444 16 I N 0.660 121.331 120.570 0.169 0.000 2.312 16 I HA 0.181 4.353 4.170 0.003 0.000 0.290 16 I C 0.249 176.530 176.117 0.274 0.000 1.008 16 I CA -0.866 60.540 61.300 0.178 0.000 1.226 16 I CB 1.010 39.076 38.000 0.111 0.000 1.371 16 I HN -0.032 nan 8.210 nan 0.000 0.468 17 K N 5.402 126.035 120.400 0.388 0.000 2.350 17 K HA 0.083 4.404 4.320 0.003 0.000 0.279 17 K C -0.492 176.448 176.600 0.567 0.000 1.027 17 K CA -0.168 56.384 56.287 0.441 0.000 0.969 17 K CB 0.220 32.917 32.500 0.328 0.000 0.954 17 K HN 0.321 nan 8.250 nan 0.000 0.474 18 Y N 3.722 124.233 120.300 0.352 0.000 2.436 18 Y HA 0.264 4.815 4.550 0.003 0.000 0.343 18 Y C -1.231 174.917 175.900 0.413 0.000 1.008 18 Y CA -0.954 57.343 58.100 0.329 0.000 1.241 18 Y CB 0.317 38.985 38.460 0.348 0.000 1.153 18 Y HN 0.594 nan 8.280 nan 0.000 0.521 19 W N 8.013 129.258 121.300 -0.091 0.000 2.822 19 W HA 0.468 5.129 4.660 0.003 0.000 0.317 19 W C -0.863 175.558 176.519 -0.164 0.000 1.033 19 W CA -0.428 56.697 57.345 -0.366 0.000 1.252 19 W CB 1.260 30.314 29.460 -0.677 0.000 1.186 19 W HN 1.062 nan 8.180 nan 0.000 0.383 20 G N 3.564 111.988 108.800 -0.626 0.000 3.067 20 G HA2 -0.154 3.807 3.960 0.003 0.000 0.686 20 G HA3 -0.154 3.807 3.960 0.003 0.000 0.686 20 G C -1.515 173.332 174.900 -0.089 0.000 1.119 20 G CA -0.976 43.880 45.100 -0.407 0.000 0.790 20 G HN 0.362 nan 8.290 nan 0.000 0.605 21 K N 1.334 121.675 120.400 -0.098 0.000 2.138 21 K HA 0.419 4.741 4.320 0.003 0.000 0.263 21 K C 1.232 177.843 176.600 0.018 0.000 0.965 21 K CA -0.684 55.628 56.287 0.041 0.000 0.868 21 K CB 2.324 34.861 32.500 0.061 0.000 1.083 21 K HN 0.525 nan 8.250 nan 0.000 0.443 22 K N 1.091 121.521 120.400 0.050 0.000 2.044 22 K HA -0.074 4.247 4.320 0.003 0.000 0.204 22 K C 0.021 176.645 176.600 0.040 0.000 1.049 22 K CA 1.297 57.611 56.287 0.045 0.000 0.945 22 K CB 0.351 32.883 32.500 0.054 0.000 0.724 22 K HN 0.493 nan 8.250 nan 0.000 0.440 23 D N 0.394 120.827 120.400 0.055 0.000 2.481 23 D HA 0.077 4.719 4.640 0.003 0.000 0.246 23 D C -0.047 176.291 176.300 0.063 0.000 1.109 23 D CA -0.125 53.907 54.000 0.054 0.000 0.845 23 D CB 1.692 42.532 40.800 0.066 0.000 1.160 23 D HN 0.123 nan 8.370 nan 0.000 0.534 24 E N 1.993 122.217 120.200 0.040 0.000 2.072 24 E HA -0.101 4.250 4.350 0.003 0.000 0.190 24 E C 1.568 178.199 176.600 0.052 0.000 0.982 24 E CA 0.754 57.179 56.400 0.041 0.000 0.803 24 E CB 0.255 29.962 29.700 0.011 0.000 0.755 24 E HN 0.556 nan 8.360 nan 0.000 0.453 25 A N 1.219 124.065 122.820 0.044 0.000 1.897 25 A HA -0.070 4.252 4.320 0.003 0.000 0.215 25 A C 2.117 179.731 177.584 0.050 0.000 1.181 25 A CA 0.872 52.934 52.037 0.041 0.000 0.620 25 A CB -0.362 18.657 19.000 0.033 0.000 0.821 25 A HN 0.115 nan 8.150 nan 0.000 0.443 26 L N -0.656 120.604 121.223 0.061 0.000 2.529 26 L HA 0.249 4.591 4.340 0.003 0.000 0.223 26 L C -0.162 176.770 176.870 0.102 0.000 1.113 26 L CA -0.079 54.802 54.840 0.069 0.000 0.861 26 L CB -0.206 41.893 42.059 0.066 0.000 1.012 26 L HN 0.356 nan 8.230 nan 0.000 0.461 27 I N 1.004 121.650 120.570 0.126 0.000 7.004 27 I HA -0.257 3.915 4.170 0.003 0.000 0.126 27 I C -0.441 175.848 176.117 0.285 0.000 1.826 27 I CA 0.453 61.876 61.300 0.205 0.000 2.066 27 I CB -1.655 36.452 38.000 0.179 0.000 3.565 27 I HN 0.135 nan 8.210 nan 0.000 0.178 28 I N 5.057 125.746 120.570 0.198 0.000 2.354 28 I HA 0.464 4.635 4.170 0.003 0.000 0.292 28 I C -1.851 174.297 176.117 0.051 0.000 0.989 28 I CA -1.707 59.680 61.300 0.145 0.000 1.188 28 I CB 1.714 39.773 38.000 0.098 0.000 1.342 28 I HN -0.008 nan 8.210 nan 0.000 0.457 29 P HA 0.273 nan 4.420 nan 0.000 0.285 29 P C 0.135 177.395 177.300 -0.067 0.000 1.280 29 P CA -0.669 62.341 63.100 -0.149 0.000 0.862 29 P CB 1.255 32.548 31.700 -0.678 0.000 1.153 30 M N -0.160 119.477 119.600 0.061 0.000 2.460 30 M HA 0.000 4.482 4.480 0.003 0.000 0.263 30 M C 0.738 177.080 176.300 0.071 0.000 1.071 30 M CA 1.339 56.704 55.300 0.108 0.000 1.096 30 M CB -1.311 31.437 32.600 0.246 0.000 1.408 30 M HN 0.513 nan 8.290 nan 0.000 0.463 31 N N -0.530 118.188 118.700 0.030 0.000 2.598 31 N HA 0.158 4.900 4.740 0.003 0.000 0.263 31 N C -1.441 173.997 175.510 -0.120 0.000 1.254 31 N CA -0.666 52.377 53.050 -0.011 0.000 0.863 31 N CB 0.664 39.192 38.487 0.068 0.000 1.586 31 N HN -0.163 nan 8.380 nan 0.000 0.491 32 N N 0.270 118.898 118.700 -0.121 0.000 2.374 32 N HA 0.152 4.894 4.740 0.003 0.000 0.241 32 N C -0.418 175.098 175.510 0.011 0.000 1.262 32 N CA 0.292 53.275 53.050 -0.111 0.000 0.880 32 N CB 0.421 38.873 38.487 -0.058 0.000 1.105 32 N HN 0.666 nan 8.380 nan 0.000 0.438 33 S N -0.097 115.656 115.700 0.089 0.000 2.548 33 S HA 0.679 5.151 4.470 0.003 0.000 0.286 33 S C -0.468 174.267 174.600 0.224 0.000 1.098 33 S CA -0.952 57.376 58.200 0.213 0.000 0.930 33 S CB 1.165 64.568 63.200 0.338 0.000 1.070 33 S HN 0.378 nan 8.310 nan 0.000 0.480 34 I N 2.836 123.533 120.570 0.212 0.000 2.362 34 I HA 0.494 4.666 4.170 0.003 0.000 0.289 34 I C 0.218 176.478 176.117 0.238 0.000 0.994 34 I CA -0.293 61.138 61.300 0.219 0.000 1.158 34 I CB 1.854 39.969 38.000 0.191 0.000 1.315 34 I HN 0.917 nan 8.210 nan 0.000 0.451 35 S N 5.446 121.285 115.700 0.233 0.000 2.715 35 S HA 0.785 5.256 4.470 0.003 0.000 0.307 35 S C -0.955 173.691 174.600 0.076 0.000 1.119 35 S CA -0.769 57.536 58.200 0.176 0.000 0.937 35 S CB 2.480 65.791 63.200 0.185 0.000 1.150 35 S HN 0.298 nan 8.310 nan 0.000 0.521 36 V N 1.327 121.238 119.914 -0.005 0.000 2.577 36 V HA 0.535 4.657 4.120 0.003 0.000 0.303 36 V C -0.624 175.452 176.094 -0.030 0.000 1.042 36 V CA -0.391 61.801 62.300 -0.180 0.000 0.872 36 V CB 2.188 33.794 31.823 -0.362 0.000 0.998 36 V HN 1.121 nan 8.190 nan 0.000 0.423 37 T N 7.535 122.068 114.554 -0.035 0.000 2.780 37 T HA 0.523 4.875 4.350 0.003 0.000 0.294 37 T C -0.222 174.493 174.700 0.025 0.000 0.949 37 T CA -0.061 62.066 62.100 0.044 0.000 1.074 37 T CB 0.355 69.256 68.868 0.054 0.000 0.910 37 T HN 0.375 nan 8.240 nan 0.000 0.501 38 L N 3.334 124.634 121.223 0.129 0.000 2.275 38 L HA 0.351 4.692 4.340 0.003 0.000 0.288 38 L C 1.780 178.700 176.870 0.083 0.000 1.046 38 L CA -0.611 54.311 54.840 0.138 0.000 0.805 38 L CB 1.354 43.616 42.059 0.338 0.000 1.193 38 L HN 0.727 nan 8.230 nan 0.000 0.426 39 E N 2.819 122.982 120.200 -0.061 0.000 2.072 39 E HA -0.254 4.097 4.350 0.003 0.000 0.191 39 E C 1.827 178.447 176.600 0.034 0.000 0.985 39 E CA 1.610 57.939 56.400 -0.118 0.000 0.801 39 E CB 0.225 29.839 29.700 -0.143 0.000 0.750 39 E HN 0.544 nan 8.360 nan 0.000 0.452 40 K N -0.602 119.657 120.400 -0.234 0.000 2.097 40 K HA -0.039 4.283 4.320 0.003 0.000 0.206 40 K C -0.386 176.019 176.600 -0.325 0.000 1.049 40 K CA 0.874 56.871 56.287 -0.483 0.000 0.933 40 K CB -0.083 31.725 32.500 -1.153 0.000 0.717 40 K HN 0.073 nan 8.250 nan 0.000 0.442 41 F N 0.746 120.845 119.950 0.248 0.000 2.436 41 F HA 0.353 4.882 4.527 0.002 0.000 0.340 41 F C -0.383 175.564 175.800 0.245 0.000 1.113 41 F CA -1.121 56.953 58.000 0.123 0.000 1.022 41 F CB 0.943 39.942 39.000 -0.002 0.000 1.128 41 F HN 0.009 nan 8.300 nan 0.000 0.466 42 Y N -1.572 118.827 120.300 0.164 0.000 2.689 42 Y HA 0.785 5.336 4.550 0.002 0.000 0.333 42 Y C -1.204 174.757 175.900 0.102 0.000 1.208 42 Y CA -1.466 56.606 58.100 -0.047 0.000 1.055 42 Y CB 1.180 39.328 38.460 -0.520 0.000 1.304 42 Y HN 0.349 nan 8.280 nan 0.000 0.455 43 T N 1.321 116.009 114.554 0.223 0.000 2.841 43 T HA 0.409 4.761 4.350 0.003 0.000 0.283 43 T C -1.177 173.684 174.700 0.269 0.000 1.000 43 T CA -0.860 61.365 62.100 0.209 0.000 0.977 43 T CB 1.488 70.414 68.868 0.097 0.000 0.979 43 T HN 0.590 nan 8.240 nan 0.000 0.446 44 E N 1.757 122.151 120.200 0.324 0.000 2.145 44 E HA 0.492 4.843 4.350 0.003 0.000 0.270 44 E C -0.795 175.909 176.600 0.173 0.000 0.906 44 E CA -0.657 55.886 56.400 0.239 0.000 0.761 44 E CB 1.469 31.345 29.700 0.294 0.000 1.116 44 E HN 0.411 nan 8.360 nan 0.000 0.408 45 T N 2.859 117.488 114.554 0.124 0.000 2.841 45 T HA 0.270 4.622 4.350 0.003 0.000 0.285 45 T C -0.590 174.171 174.700 0.101 0.000 0.991 45 T CA -0.728 61.442 62.100 0.117 0.000 0.966 45 T CB 1.336 70.264 68.868 0.101 0.000 0.962 45 T HN 0.239 nan 8.240 nan 0.000 0.438 46 K N 2.432 122.894 120.400 0.103 0.000 2.159 46 K HA 0.723 5.045 4.320 0.003 0.000 0.266 46 K C -1.178 175.476 176.600 0.089 0.000 0.975 46 K CA -0.657 55.682 56.287 0.087 0.000 0.865 46 K CB 1.327 33.868 32.500 0.067 0.000 1.087 46 K HN 0.388 nan 8.250 nan 0.000 0.446 47 V N 3.541 123.501 119.914 0.077 0.000 2.656 47 V HA 0.501 4.623 4.120 0.003 0.000 0.307 47 V C -1.452 174.657 176.094 0.025 0.000 1.051 47 V CA -0.236 62.076 62.300 0.020 0.000 0.893 47 V CB 2.224 34.038 31.823 -0.015 0.000 0.999 47 V HN 0.923 nan 8.190 nan 0.000 0.426 48 T N 7.469 121.998 114.554 -0.041 0.000 2.892 48 T HA 0.504 4.855 4.350 0.003 0.000 0.311 48 T C -0.743 173.967 174.700 0.016 0.000 1.033 48 T CA 0.022 62.154 62.100 0.054 0.000 0.991 48 T CB 0.326 69.239 68.868 0.075 0.000 0.981 48 T HN 0.402 nan 8.240 nan 0.000 0.457 49 F N 3.390 123.469 119.950 0.214 0.000 2.445 49 F HA 0.361 4.890 4.527 0.003 0.000 0.359 49 F C 1.110 177.190 175.800 0.467 0.000 1.101 49 F CA -0.436 57.764 58.000 0.333 0.000 1.177 49 F CB 0.614 39.784 39.000 0.283 0.000 1.110 49 F HN 0.456 nan 8.300 nan 0.000 0.522 50 N N 2.509 121.499 118.700 0.482 0.000 2.371 50 N HA 0.095 4.837 4.740 0.003 0.000 0.291 50 N C -0.239 175.199 175.510 -0.119 0.000 1.053 50 N CA -0.580 52.550 53.050 0.134 0.000 0.870 50 N CB 1.521 40.055 38.487 0.078 0.000 1.503 50 N HN 0.655 nan 8.380 nan 0.000 0.485 51 D N 2.181 122.159 120.400 -0.704 0.000 2.348 51 D HA -0.128 4.513 4.640 0.003 0.000 0.216 51 D C 1.100 177.206 176.300 -0.323 0.000 0.970 51 D CA 1.043 54.523 54.000 -0.866 0.000 0.889 51 D CB 0.312 40.341 40.800 -1.286 0.000 0.912 51 D HN 0.421 nan 8.370 nan 0.000 0.524 52 Q N -0.841 118.843 119.800 -0.194 0.000 2.402 52 Q HA 0.279 4.621 4.340 0.003 0.000 0.206 52 Q C -0.219 175.770 176.000 -0.018 0.000 0.919 52 Q CA -0.107 55.637 55.803 -0.100 0.000 0.923 52 Q CB 0.215 28.895 28.738 -0.097 0.000 1.048 52 Q HN 0.224 nan 8.270 nan 0.000 0.515 53 L N 0.010 121.254 121.223 0.034 0.000 2.395 53 L HA 0.159 4.501 4.340 0.003 0.000 0.269 53 L C 1.335 178.280 176.870 0.125 0.000 1.133 53 L CA 0.805 55.695 54.840 0.083 0.000 0.812 53 L CB 1.299 43.440 42.059 0.137 0.000 1.125 53 L HN 0.201 nan 8.230 nan 0.000 0.452 54 T N 0.572 115.115 114.554 -0.018 0.000 2.990 54 T HA 0.255 4.607 4.350 0.003 0.000 0.250 54 T C 0.558 174.888 174.700 -0.615 0.000 1.041 54 T CA 0.197 62.211 62.100 -0.144 0.000 1.010 54 T CB 0.229 69.045 68.868 -0.087 0.000 1.003 54 T HN 0.565 nan 8.240 nan 0.000 0.499 55 Q N 0.674 120.155 119.800 -0.532 0.000 2.456 55 Q HA 0.362 4.704 4.340 0.003 0.000 0.284 55 Q C -1.563 174.276 176.000 -0.269 0.000 1.061 55 Q CA -1.014 54.415 55.803 -0.622 0.000 0.799 55 Q CB 2.110 30.675 28.738 -0.290 0.000 1.445 55 Q HN 0.294 nan 8.270 nan 0.000 0.411 56 D N 2.183 122.524 120.400 -0.098 0.000 2.399 56 D HA 0.059 4.701 4.640 0.003 0.000 0.241 56 D C -0.434 175.869 176.300 0.006 0.000 1.133 56 D CA 0.564 54.612 54.000 0.081 0.000 0.890 56 D CB 0.862 41.739 40.800 0.128 0.000 1.201 56 D HN 0.263 nan 8.370 nan 0.000 0.432 57 Q N 0.989 120.818 119.800 0.047 0.000 2.345 57 Q HA 0.549 4.891 4.340 0.003 0.000 0.268 57 Q C -1.045 174.995 176.000 0.066 0.000 1.054 57 Q CA -0.887 54.886 55.803 -0.050 0.000 0.835 57 Q CB 2.549 31.233 28.738 -0.091 0.000 1.339 57 Q HN 0.347 nan 8.270 nan 0.000 0.447 58 F N 1.776 121.519 119.950 -0.346 0.000 2.562 58 F HA 0.491 5.020 4.527 0.003 0.000 0.319 58 F C -1.877 173.717 175.800 -0.343 0.000 1.154 58 F CA -1.096 56.797 58.000 -0.178 0.000 0.931 58 F CB 1.224 40.150 39.000 -0.124 0.000 1.198 58 F HN 0.535 nan 8.300 nan 0.000 0.444 59 W N 8.063 129.146 121.300 -0.362 0.000 2.587 59 W HA 0.549 5.211 4.660 0.003 0.000 0.324 59 W C -1.487 174.599 176.519 -0.721 0.000 1.040 59 W CA -0.993 56.068 57.345 -0.473 0.000 1.222 59 W CB 2.226 31.560 29.460 -0.209 0.000 1.381 59 W HN 0.355 nan 8.180 nan 0.000 0.483 60 L N 5.586 126.502 121.223 -0.511 0.000 2.325 60 L HA 0.368 4.709 4.340 0.003 0.000 0.281 60 L C 0.205 176.959 176.870 -0.193 0.000 1.004 60 L CA -0.418 54.172 54.840 -0.417 0.000 0.823 60 L CB 0.768 42.534 42.059 -0.488 0.000 1.236 60 L HN 0.508 nan 8.230 nan 0.000 0.415 61 N N 4.204 122.816 118.700 -0.146 0.000 2.727 61 N HA -0.202 4.539 4.740 0.003 0.000 0.249 61 N C 0.988 176.447 175.510 -0.086 0.000 1.048 61 N CA 1.377 54.341 53.050 -0.143 0.000 0.714 61 N CB -1.302 37.080 38.487 -0.175 0.000 0.959 61 N HN 1.221 nan 8.380 nan 0.000 0.544 62 G N -1.401 107.378 108.800 -0.036 0.000 2.168 62 G HA2 -0.343 3.618 3.960 0.003 0.000 0.263 62 G HA3 -0.343 3.618 3.960 0.003 0.000 0.263 62 G C -0.234 174.731 174.900 0.108 0.000 0.977 62 G CA 0.715 45.822 45.100 0.011 0.000 0.659 62 G HN 0.549 nan 8.290 nan 0.000 0.533 63 E N 0.133 120.382 120.200 0.080 0.000 2.187 63 E HA 0.362 4.714 4.350 0.003 0.000 0.268 63 E C -0.002 176.562 176.600 -0.059 0.000 0.896 63 E CA -0.792 55.631 56.400 0.039 0.000 0.766 63 E CB 1.100 30.768 29.700 -0.054 0.000 1.142 63 E HN 0.276 nan 8.360 nan 0.000 0.408 64 K N 2.510 122.816 120.400 -0.158 0.000 2.416 64 K HA 0.138 4.460 4.320 0.003 0.000 0.283 64 K C -0.640 175.695 176.600 -0.442 0.000 1.037 64 K CA -0.266 55.634 56.287 -0.645 0.000 0.995 64 K CB 0.630 32.780 32.500 -0.584 0.000 0.938 64 K HN 0.180 nan 8.250 nan 0.000 0.475 65 V N 3.459 123.069 119.914 -0.507 0.000 2.465 65 V HA 0.181 4.302 4.120 0.003 0.000 0.279 65 V C 0.167 176.159 176.094 -0.170 0.000 1.045 65 V CA -0.229 61.907 62.300 -0.273 0.000 0.938 65 V CB 1.400 33.100 31.823 -0.204 0.000 0.986 65 V HN 0.815 nan 8.190 nan 0.000 0.467 66 S N 2.191 117.828 115.700 -0.106 0.000 2.715 66 S HA 0.911 5.383 4.470 0.003 0.000 0.307 66 S C 0.335 174.916 174.600 -0.031 0.000 1.119 66 S CA 0.418 58.573 58.200 -0.075 0.000 0.937 66 S CB 1.620 64.770 63.200 -0.084 0.000 1.150 66 S HN 1.641 nan 8.310 nan 0.000 0.521 67 G N 2.250 111.034 108.800 -0.026 0.000 2.512 67 G HA2 -0.259 3.703 3.960 0.003 0.000 0.254 67 G HA3 -0.259 3.703 3.960 0.003 0.000 0.254 67 G C 0.440 175.343 174.900 0.005 0.000 1.199 67 G CA 0.554 45.647 45.100 -0.012 0.000 0.941 67 G HN 0.872 nan 8.290 nan 0.000 0.569 68 K N 0.294 120.701 120.400 0.011 0.000 2.217 68 K HA 0.145 4.466 4.320 0.003 0.000 0.202 68 K C 1.975 178.598 176.600 0.038 0.000 1.051 68 K CA 1.849 58.149 56.287 0.022 0.000 0.952 68 K CB 0.022 32.533 32.500 0.018 0.000 0.736 68 K HN 0.375 nan 8.250 nan 0.000 0.453 69 E N 1.155 121.384 120.200 0.048 0.000 2.152 69 E HA -0.105 4.246 4.350 0.003 0.000 0.192 69 E C 1.752 178.405 176.600 0.088 0.000 0.983 69 E CA 0.497 56.944 56.400 0.077 0.000 0.818 69 E CB -0.043 29.716 29.700 0.100 0.000 0.758 69 E HN 0.318 nan 8.360 nan 0.000 0.467 70 L N 0.692 121.966 121.223 0.085 0.000 2.072 70 L HA -0.031 4.311 4.340 0.003 0.000 0.205 70 L C 1.940 178.829 176.870 0.031 0.000 1.079 70 L CA 1.755 56.637 54.840 0.070 0.000 0.752 70 L CB -0.355 41.729 42.059 0.041 0.000 0.906 70 L HN 0.102 nan 8.230 nan 0.000 0.436 71 E N -0.338 119.880 120.200 0.031 0.000 2.085 71 E HA -0.266 4.086 4.350 0.003 0.000 0.194 71 E C 2.129 178.760 176.600 0.053 0.000 0.994 71 E CA 1.471 57.892 56.400 0.035 0.000 0.801 71 E CB 0.007 29.725 29.700 0.030 0.000 0.743 71 E HN 0.495 nan 8.360 nan 0.000 0.453 72 K N 0.336 120.770 120.400 0.057 0.000 2.026 72 K HA -0.127 4.194 4.320 0.003 0.000 0.208 72 K C 2.245 178.916 176.600 0.119 0.000 1.048 72 K CA 0.905 57.243 56.287 0.086 0.000 0.929 72 K CB -0.193 32.363 32.500 0.093 0.000 0.713 72 K HN 0.170 nan 8.250 nan 0.000 0.439 73 I N 0.521 121.117 120.570 0.044 0.000 2.439 73 I HA -0.233 3.939 4.170 0.003 0.000 0.251 73 I C 2.382 178.559 176.117 0.100 0.000 1.139 73 I CA 0.737 62.050 61.300 0.022 0.000 1.438 73 I CB 0.051 37.832 38.000 -0.365 0.000 1.085 73 I HN 0.071 nan 8.210 nan 0.000 0.427 74 S N 0.438 116.183 115.700 0.075 0.000 2.383 74 S HA -0.192 4.279 4.470 0.003 0.000 0.227 74 S C 2.005 176.682 174.600 0.127 0.000 1.026 74 S CA 1.338 59.605 58.200 0.111 0.000 0.981 74 S CB -0.067 63.191 63.200 0.097 0.000 0.818 74 S HN 0.361 nan 8.310 nan 0.000 0.472 75 K N -0.584 119.887 120.400 0.119 0.000 2.026 75 K HA -0.109 4.213 4.320 0.003 0.000 0.208 75 K C 1.983 178.650 176.600 0.110 0.000 1.048 75 K CA 1.631 57.980 56.287 0.103 0.000 0.929 75 K CB -0.391 32.165 32.500 0.094 0.000 0.713 75 K HN 0.485 nan 8.250 nan 0.000 0.439 76 Y N 1.266 121.596 120.300 0.050 0.000 2.128 76 Y HA -0.258 4.294 4.550 0.003 0.000 0.284 76 Y C 2.073 178.015 175.900 0.070 0.000 1.154 76 Y CA 1.529 59.661 58.100 0.054 0.000 1.149 76 Y CB -0.029 38.520 38.460 0.148 0.000 0.976 76 Y HN -0.014 nan 8.280 nan 0.000 0.505 77 M N 0.096 119.738 119.600 0.070 0.000 2.159 77 M HA -0.221 4.260 4.480 0.003 0.000 0.263 77 M C 1.598 177.892 176.300 -0.010 0.000 1.063 77 M CA 1.552 56.873 55.300 0.034 0.000 1.110 77 M CB -1.194 31.481 32.600 0.125 0.000 1.374 77 M HN 0.279 nan 8.290 nan 0.000 0.411 78 D N 0.532 120.934 120.400 0.004 0.000 2.149 78 D HA -0.113 4.529 4.640 0.003 0.000 0.198 78 D C 2.115 178.366 176.300 -0.083 0.000 0.990 78 D CA 1.168 55.154 54.000 -0.023 0.000 0.839 78 D CB -0.266 40.541 40.800 0.012 0.000 0.948 78 D HN 0.372 nan 8.370 nan 0.000 0.460 79 I N 0.281 120.765 120.570 -0.143 0.000 2.179 79 I HA -0.229 3.942 4.170 0.003 0.000 0.242 79 I C 2.436 178.420 176.117 -0.221 0.000 1.088 79 I CA 0.582 61.769 61.300 -0.189 0.000 1.357 79 I CB -0.152 37.705 38.000 -0.238 0.000 1.051 79 I HN -0.117 nan 8.210 nan 0.000 0.409 80 V N 0.627 120.361 119.914 -0.301 0.000 2.332 80 V HA -0.300 3.821 4.120 0.003 0.000 0.248 80 V C 2.578 178.585 176.094 -0.144 0.000 1.055 80 V CA 1.883 64.057 62.300 -0.210 0.000 1.038 80 V CB -0.796 30.949 31.823 -0.130 0.000 0.651 80 V HN 0.355 nan 8.190 nan 0.000 0.450 81 R N 0.021 120.458 120.500 -0.105 0.000 2.073 81 R HA -0.175 4.166 4.340 0.003 0.000 0.234 81 R C 2.427 178.641 176.300 -0.144 0.000 1.134 81 R CA 1.721 57.742 56.100 -0.130 0.000 0.952 81 R CB -0.575 29.674 30.300 -0.084 0.000 0.850 81 R HN 0.620 nan 8.270 nan 0.000 0.433 82 N N 0.958 119.589 118.700 -0.116 0.000 2.104 82 N HA -0.230 4.511 4.740 0.003 0.000 0.190 82 N C 1.890 177.335 175.510 -0.109 0.000 1.024 82 N CA 1.352 54.342 53.050 -0.100 0.000 0.853 82 N CB 0.028 38.468 38.487 -0.078 0.000 1.008 82 N HN 0.146 nan 8.380 nan 0.000 0.424 83 R N 0.370 120.799 120.500 -0.119 0.000 2.075 83 R HA -0.010 4.332 4.340 0.003 0.000 0.232 83 R C 2.153 178.375 176.300 -0.130 0.000 1.126 83 R CA 1.472 57.504 56.100 -0.113 0.000 0.963 83 R CB -0.297 29.936 30.300 -0.111 0.000 0.858 83 R HN 0.258 nan 8.270 nan 0.000 0.435 84 A N -0.149 122.571 122.820 -0.168 0.000 2.119 84 A HA 0.126 4.448 4.320 0.003 0.000 0.217 84 A C 1.268 178.726 177.584 -0.210 0.000 1.153 84 A CA 0.885 52.797 52.037 -0.209 0.000 0.692 84 A CB -0.548 18.271 19.000 -0.301 0.000 0.799 84 A HN 0.580 nan 8.150 nan 0.000 0.458 85 G N -1.062 107.629 108.800 -0.182 0.000 2.333 85 G HA2 -0.190 3.772 3.960 0.003 0.000 0.296 85 G HA3 -0.190 3.772 3.960 0.003 0.000 0.296 85 G C -0.207 174.561 174.900 -0.219 0.000 1.059 85 G CA 0.596 45.597 45.100 -0.166 0.000 1.050 85 G HN 0.878 nan 8.290 nan 0.000 0.508 86 I N -0.579 119.831 120.570 -0.266 0.000 2.769 86 I HA 0.541 4.713 4.170 0.003 0.000 0.298 86 I C 0.067 176.041 176.117 -0.239 0.000 1.128 86 I CA -0.933 60.150 61.300 -0.362 0.000 1.031 86 I CB 1.673 39.296 38.000 -0.629 0.000 1.235 86 I HN 0.137 nan 8.210 nan 0.000 0.423 87 D N 4.311 124.633 120.400 -0.130 0.000 2.431 87 D HA 0.044 4.686 4.640 0.003 0.000 0.213 87 D C -0.810 175.535 176.300 0.076 0.000 1.130 87 D CA -0.189 53.794 54.000 -0.027 0.000 0.834 87 D CB 0.025 40.837 40.800 0.021 0.000 0.985 87 D HN 0.132 nan 8.370 nan 0.000 0.504 88 W N 1.388 122.647 121.300 -0.068 0.000 2.238 88 W HA 0.326 4.988 4.660 0.003 0.000 0.321 88 W C 0.500 177.058 176.519 0.066 0.000 1.293 88 W CA -1.490 55.880 57.345 0.042 0.000 1.204 88 W CB -0.713 28.852 29.460 0.175 0.000 1.167 88 W HN -0.174 nan 8.180 nan 0.000 0.553 89 Y N 1.067 121.591 120.300 0.372 0.000 2.296 89 Y HA 0.412 4.963 4.550 0.003 0.000 0.343 89 Y C 0.800 176.778 175.900 0.131 0.000 1.292 89 Y CA 0.021 58.250 58.100 0.214 0.000 1.490 89 Y CB 0.509 39.042 38.460 0.121 0.000 1.359 89 Y HN 0.450 nan 8.280 nan 0.000 0.599 90 A N 1.159 124.062 122.820 0.138 0.000 2.539 90 A HA 0.509 4.830 4.320 0.003 0.000 0.296 90 A C -1.367 176.214 177.584 -0.006 0.000 1.073 90 A CA -0.849 51.091 52.037 -0.162 0.000 0.700 90 A CB 1.506 20.016 19.000 -0.817 0.000 1.296 90 A HN 0.712 nan 8.150 nan 0.000 0.405 91 E N 1.577 121.791 120.200 0.023 0.000 2.134 91 E HA 0.584 4.936 4.350 0.003 0.000 0.278 91 E C -1.448 175.250 176.600 0.163 0.000 0.959 91 E CA -0.395 56.111 56.400 0.177 0.000 0.783 91 E CB 0.714 30.552 29.700 0.229 0.000 1.095 91 E HN 0.495 nan 8.360 nan 0.000 0.399 92 I N 4.076 124.815 120.570 0.281 0.000 2.354 92 I HA 0.243 4.415 4.170 0.003 0.000 0.292 92 I C -0.141 176.240 176.117 0.440 0.000 0.989 92 I CA -0.365 61.114 61.300 0.298 0.000 1.188 92 I CB 1.629 39.789 38.000 0.267 0.000 1.342 92 I HN 0.497 nan 8.210 nan 0.000 0.457 93 E N 4.587 124.954 120.200 0.278 0.000 2.182 93 E HA 0.445 4.797 4.350 0.003 0.000 0.258 93 E C -1.225 175.479 176.600 0.173 0.000 0.879 93 E CA -0.363 56.161 56.400 0.208 0.000 0.754 93 E CB 2.055 31.796 29.700 0.069 0.000 1.162 93 E HN 0.469 nan 8.360 nan 0.000 0.419 94 S N 2.710 118.509 115.700 0.165 0.000 2.526 94 S HA 0.388 4.860 4.470 0.003 0.000 0.293 94 S C -1.433 173.196 174.600 0.049 0.000 1.092 94 S CA -0.777 57.512 58.200 0.148 0.000 0.980 94 S CB 1.060 64.422 63.200 0.269 0.000 1.048 94 S HN 0.370 nan 8.310 nan 0.000 0.483 95 D N 2.822 123.258 120.400 0.061 0.000 2.629 95 D HA 0.259 4.901 4.640 0.003 0.000 0.250 95 D C -1.036 175.190 176.300 -0.125 0.000 1.126 95 D CA -0.385 53.571 54.000 -0.074 0.000 0.852 95 D CB 1.388 42.157 40.800 -0.051 0.000 1.335 95 D HN 0.561 nan 8.370 nan 0.000 0.518 96 N N 1.504 120.021 118.700 -0.304 0.000 2.414 96 N HA 0.197 4.939 4.740 0.003 0.000 0.256 96 N C -0.514 174.652 175.510 -0.574 0.000 1.029 96 N CA -0.357 52.526 53.050 -0.278 0.000 0.948 96 N CB 0.770 39.142 38.487 -0.192 0.000 1.102 96 N HN 0.199 nan 8.380 nan 0.000 0.496 97 F N 2.480 122.195 119.950 -0.392 0.000 2.753 97 F HA 0.303 4.831 4.527 0.002 0.000 0.314 97 F C -0.219 175.429 175.800 -0.254 0.000 1.215 97 F CA -0.516 57.191 58.000 -0.489 0.000 1.243 97 F CB 0.237 38.558 39.000 -1.131 0.000 1.400 97 F HN 0.085 nan 8.300 nan 0.000 0.548 98 V N 2.140 122.001 119.914 -0.089 0.000 2.733 98 V HA 0.411 4.532 4.120 0.003 0.000 0.306 98 V C -2.333 173.657 176.094 -0.173 0.000 1.084 98 V CA -1.568 60.668 62.300 -0.107 0.000 0.905 98 V CB 2.871 34.625 31.823 -0.115 0.000 1.010 98 V HN 0.089 nan 8.190 nan 0.000 0.424 99 P HA 0.198 nan 4.420 nan 0.000 0.234 99 P C 0.443 177.628 177.300 -0.192 0.000 1.799 99 P CA 0.006 62.989 63.100 -0.195 0.000 1.118 99 P CB 1.072 32.658 31.700 -0.190 0.000 1.827 100 T N 1.155 115.622 114.554 -0.146 0.000 3.023 100 T HA 0.018 4.369 4.350 0.003 0.000 0.266 100 T C 1.688 176.341 174.700 -0.079 0.000 1.093 100 T CA 1.263 63.297 62.100 -0.109 0.000 1.129 100 T CB -0.135 68.683 68.868 -0.083 0.000 0.899 100 T HN 0.232 nan 8.240 nan 0.000 0.491 101 A N 0.708 123.481 122.820 -0.078 0.000 2.015 101 A HA 0.377 4.698 4.320 0.003 0.000 0.219 101 A C 2.390 179.942 177.584 -0.052 0.000 1.163 101 A CA 1.378 53.381 52.037 -0.056 0.000 0.646 101 A CB -0.801 18.167 19.000 -0.053 0.000 0.806 101 A HN 0.580 nan 8.150 nan 0.000 0.448 102 A N -1.268 121.508 122.820 -0.073 0.000 2.255 102 A HA 0.387 4.709 4.320 0.003 0.000 0.206 102 A C 1.774 179.321 177.584 -0.062 0.000 1.193 102 A CA 1.125 53.120 52.037 -0.070 0.000 0.794 102 A CB -1.257 17.681 19.000 -0.103 0.000 0.794 102 A HN 1.827 nan 8.150 nan 0.000 0.481 103 G N -1.707 107.060 108.800 -0.055 0.000 2.153 103 G HA2 -0.219 3.742 3.960 0.003 0.000 0.252 103 G HA3 -0.219 3.742 3.960 0.003 0.000 0.252 103 G C -0.045 174.825 174.900 -0.049 0.000 0.994 103 G CA 0.363 45.440 45.100 -0.039 0.000 0.698 103 G HN 0.407 nan 8.290 nan 0.000 0.521 104 L N 1.263 122.426 121.223 -0.101 0.000 2.361 104 L HA 0.634 4.975 4.340 0.003 0.000 0.278 104 L C 1.152 177.968 176.870 -0.089 0.000 1.113 104 L CA 0.539 55.301 54.840 -0.131 0.000 0.849 104 L CB 0.849 42.699 42.059 -0.348 0.000 1.155 104 L HN 0.488 nan 8.230 nan 0.000 0.452 105 A N 2.697 125.500 122.820 -0.028 0.000 2.477 105 A HA 0.416 4.738 4.320 0.003 0.000 0.246 105 A C 0.931 178.518 177.584 0.005 0.000 1.078 105 A CA 0.399 52.438 52.037 0.004 0.000 0.770 105 A CB 0.185 19.212 19.000 0.045 0.000 1.011 105 A HN 0.866 nan 8.150 nan 0.000 0.494 106 S N 0.541 116.247 115.700 0.009 0.000 2.526 106 S HA -0.028 4.444 4.470 0.003 0.000 0.220 106 S C 1.654 176.275 174.600 0.034 0.000 1.017 106 S CA 0.600 58.807 58.200 0.012 0.000 0.930 106 S CB -0.518 62.671 63.200 -0.017 0.000 0.856 106 S HN 1.202 nan 8.310 nan 0.000 0.497 107 S N 3.660 119.398 115.700 0.063 0.000 2.390 107 S HA -0.274 4.198 4.470 0.003 0.000 0.234 107 S C 2.163 176.839 174.600 0.126 0.000 1.063 107 S CA 1.423 59.693 58.200 0.117 0.000 1.108 107 S CB -1.435 61.859 63.200 0.156 0.000 0.975 107 S HN 0.902 nan 8.310 nan 0.000 0.442 108 A N 2.566 125.451 122.820 0.110 0.000 1.869 108 A HA -0.184 4.138 4.320 0.003 0.000 0.218 108 A C 2.645 180.280 177.584 0.085 0.000 1.203 108 A CA 3.227 55.323 52.037 0.099 0.000 0.638 108 A CB -1.515 17.558 19.000 0.120 0.000 0.831 108 A HN 0.978 nan 8.150 nan 0.000 0.450 109 S N -0.361 115.389 115.700 0.084 0.000 2.395 109 S HA 0.211 4.682 4.470 0.003 0.000 0.225 109 S C 2.161 176.780 174.600 0.031 0.000 1.027 109 S CA 1.203 59.451 58.200 0.079 0.000 0.965 109 S CB -0.764 62.500 63.200 0.107 0.000 0.812 109 S HN 1.005 nan 8.310 nan 0.000 0.482 110 A N 1.176 123.984 122.820 -0.020 0.000 1.873 110 A HA -0.087 4.235 4.320 0.003 0.000 0.218 110 A C 2.044 179.487 177.584 -0.234 0.000 1.193 110 A CA 1.758 53.707 52.037 -0.146 0.000 0.629 110 A CB -1.265 17.582 19.000 -0.254 0.000 0.826 110 A HN 0.665 nan 8.150 nan 0.000 0.447 111 Y N -0.892 119.331 120.300 -0.128 0.000 2.490 111 Y HA 0.195 4.747 4.550 0.003 0.000 0.285 111 Y C 2.771 178.606 175.900 -0.108 0.000 1.117 111 Y CA 0.422 58.384 58.100 -0.229 0.000 1.262 111 Y CB -0.126 38.093 38.460 -0.401 0.000 1.043 111 Y HN 0.349 nan 8.280 nan 0.000 0.553 112 A N 0.370 123.229 122.820 0.065 0.000 1.877 112 A HA -0.153 4.168 4.320 0.003 0.000 0.216 112 A C 2.408 180.018 177.584 0.044 0.000 1.186 112 A CA 1.771 53.832 52.037 0.041 0.000 0.620 112 A CB -1.160 17.854 19.000 0.022 0.000 0.822 112 A HN 0.384 nan 8.150 nan 0.000 0.443 113 A N -0.395 122.447 122.820 0.038 0.000 1.883 113 A HA -0.088 4.234 4.320 0.003 0.000 0.217 113 A C 2.235 179.854 177.584 0.058 0.000 1.186 113 A CA 1.552 53.616 52.037 0.045 0.000 0.624 113 A CB -0.669 18.360 19.000 0.050 0.000 0.822 113 A HN 0.502 nan 8.150 nan 0.000 0.444 114 L N -0.851 120.400 121.223 0.046 0.000 2.046 114 L HA -0.187 4.154 4.340 0.003 0.000 0.208 114 L C 2.965 179.945 176.870 0.183 0.000 1.077 114 L CA 1.501 56.397 54.840 0.094 0.000 0.747 114 L CB -0.559 41.525 42.059 0.042 0.000 0.896 114 L HN 0.461 nan 8.230 nan 0.000 0.432 115 A N -0.273 122.671 122.820 0.206 0.000 1.902 115 A HA -0.201 4.121 4.320 0.003 0.000 0.217 115 A C 2.421 180.073 177.584 0.114 0.000 1.181 115 A CA 1.759 53.918 52.037 0.204 0.000 0.623 115 A CB -0.736 18.375 19.000 0.185 0.000 0.818 115 A HN 0.534 nan 8.150 nan 0.000 0.443 116 A N -0.290 122.577 122.820 0.078 0.000 1.930 116 A HA 0.195 4.517 4.320 0.003 0.000 0.217 116 A C 2.481 180.103 177.584 0.062 0.000 1.175 116 A CA 1.987 54.052 52.037 0.047 0.000 0.627 116 A CB -0.925 18.090 19.000 0.025 0.000 0.815 116 A HN 1.029 nan 8.150 nan 0.000 0.443 117 A N -0.952 121.920 122.820 0.087 0.000 1.898 117 A HA -0.146 4.176 4.320 0.003 0.000 0.216 117 A C 2.292 179.962 177.584 0.142 0.000 1.181 117 A CA 1.638 53.736 52.037 0.103 0.000 0.620 117 A CB -1.222 17.842 19.000 0.106 0.000 0.819 117 A HN 0.596 nan 8.150 nan 0.000 0.442 118 C N -0.615 118.791 119.300 0.177 0.000 2.446 118 C HA -0.081 4.381 4.460 0.003 0.000 0.277 118 C C 2.675 177.715 174.990 0.085 0.000 1.275 118 C CA 1.269 60.422 59.018 0.224 0.000 1.727 118 C CB -1.576 26.311 27.740 0.246 0.000 2.010 118 C HN 0.810 nan 8.230 nan 0.000 0.486 119 N N 0.640 119.370 118.700 0.049 0.000 2.149 119 N HA -0.182 4.560 4.740 0.003 0.000 0.188 119 N C 1.735 177.243 175.510 -0.003 0.000 1.019 119 N CA 1.661 54.711 53.050 -0.001 0.000 0.857 119 N CB -0.270 38.217 38.487 -0.000 0.000 0.997 119 N HN 0.476 nan 8.380 nan 0.000 0.426 120 Q N 0.219 120.035 119.800 0.027 0.000 1.994 120 Q HA 0.170 4.511 4.340 0.003 0.000 0.198 120 Q C 2.014 178.029 176.000 0.026 0.000 0.976 120 Q CA 1.997 57.815 55.803 0.025 0.000 0.828 120 Q CB -0.977 27.785 28.738 0.040 0.000 0.894 120 Q HN 0.396 nan 8.270 nan 0.000 0.432 121 A N 0.061 122.923 122.820 0.070 0.000 1.927 121 A HA -0.165 4.156 4.320 0.003 0.000 0.220 121 A C 1.804 179.374 177.584 -0.023 0.000 1.185 121 A CA 1.840 53.937 52.037 0.100 0.000 0.639 121 A CB -0.684 18.487 19.000 0.285 0.000 0.820 121 A HN 0.437 nan 8.150 nan 0.000 0.451 122 L N -1.692 119.458 121.223 -0.121 0.000 2.728 122 L HA 0.161 4.503 4.340 0.003 0.000 0.238 122 L C 0.380 177.143 176.870 -0.177 0.000 1.143 122 L CA 0.333 55.018 54.840 -0.258 0.000 0.937 122 L CB -0.131 41.676 42.059 -0.420 0.000 1.225 122 L HN 0.429 nan 8.230 nan 0.000 0.507 123 D N 0.538 120.876 120.400 -0.103 0.000 2.686 123 D HA -0.255 4.387 4.640 0.003 0.000 0.235 123 D C 1.135 177.382 176.300 -0.089 0.000 1.160 123 D CA 0.685 54.638 54.000 -0.078 0.000 0.645 123 D CB -0.456 40.301 40.800 -0.071 0.000 1.039 123 D HN 0.306 nan 8.370 nan 0.000 0.423 124 M N -0.449 119.096 119.600 -0.092 0.000 2.374 124 M HA -0.094 4.388 4.480 0.003 0.000 0.264 124 M C 1.087 177.346 176.300 -0.068 0.000 1.067 124 M CA 1.081 56.326 55.300 -0.091 0.000 1.103 124 M CB -0.071 32.473 32.600 -0.092 0.000 1.402 124 M HN 0.176 nan 8.290 nan 0.000 0.444 125 Q N 1.094 120.862 119.800 -0.054 0.000 2.435 125 Q HA -0.164 4.177 4.340 0.003 0.000 0.312 125 Q C -1.010 174.964 176.000 -0.044 0.000 1.333 125 Q CA 0.140 55.917 55.803 -0.043 0.000 0.883 125 Q CB -2.006 26.708 28.738 -0.040 0.000 1.170 125 Q HN 0.538 nan 8.270 nan 0.000 0.443 126 L N 0.778 121.973 121.223 -0.046 0.000 2.380 126 L HA 0.212 4.554 4.340 0.003 0.000 0.273 126 L C 1.267 178.108 176.870 -0.048 0.000 1.138 126 L CA -0.161 54.648 54.840 -0.052 0.000 0.832 126 L CB 0.773 42.800 42.059 -0.054 0.000 1.124 126 L HN 0.305 nan 8.230 nan 0.000 0.454 127 S N 0.774 116.442 115.700 -0.053 0.000 2.587 127 S HA -0.014 4.458 4.470 0.003 0.000 0.260 127 S C 0.671 175.239 174.600 -0.054 0.000 1.353 127 S CA -0.556 57.617 58.200 -0.046 0.000 0.995 127 S CB 0.789 63.956 63.200 -0.054 0.000 0.912 127 S HN 0.608 nan 8.310 nan 0.000 0.568 128 D N 0.705 121.088 120.400 -0.029 0.000 2.117 128 D HA -0.112 4.529 4.640 0.003 0.000 0.197 128 D C 1.866 178.149 176.300 -0.029 0.000 0.987 128 D CA 1.510 55.485 54.000 -0.042 0.000 0.829 128 D CB -0.388 40.439 40.800 0.046 0.000 0.961 128 D HN 0.755 nan 8.370 nan 0.000 0.460 129 K N 0.739 121.118 120.400 -0.036 0.000 2.020 129 K HA -0.206 4.116 4.320 0.003 0.000 0.212 129 K C 1.356 177.806 176.600 -0.250 0.000 1.050 129 K CA 1.779 57.927 56.287 -0.231 0.000 0.929 129 K CB 0.034 32.245 32.500 -0.481 0.000 0.714 129 K HN -0.061 nan 8.250 nan 0.000 0.443 130 D N 0.622 120.912 120.400 -0.185 0.000 2.149 130 D HA -0.127 4.514 4.640 0.003 0.000 0.201 130 D C 1.911 178.163 176.300 -0.080 0.000 0.972 130 D CA 0.663 54.583 54.000 -0.133 0.000 0.835 130 D CB -0.134 40.602 40.800 -0.106 0.000 0.966 130 D HN 0.182 nan 8.370 nan 0.000 0.476 131 L N 0.542 121.721 121.223 -0.072 0.000 2.056 131 L HA -0.101 4.241 4.340 0.003 0.000 0.207 131 L C 2.260 179.102 176.870 -0.046 0.000 1.078 131 L CA 1.485 56.293 54.840 -0.053 0.000 0.749 131 L CB -0.787 41.230 42.059 -0.068 0.000 0.901 131 L HN -0.115 nan 8.230 nan 0.000 0.433 132 S N -0.762 114.905 115.700 -0.055 0.000 2.382 132 S HA -0.202 4.269 4.470 0.003 0.000 0.228 132 S C 2.182 176.772 174.600 -0.016 0.000 1.027 132 S CA 1.270 59.453 58.200 -0.028 0.000 0.991 132 S CB -0.218 63.031 63.200 0.082 0.000 0.823 132 S HN 0.523 nan 8.310 nan 0.000 0.469 133 R N 0.366 120.876 120.500 0.017 0.000 2.073 133 R HA 0.011 4.352 4.340 0.003 0.000 0.234 133 R C 2.411 178.718 176.300 0.010 0.000 1.134 133 R CA 1.530 57.650 56.100 0.032 0.000 0.952 133 R CB -0.577 29.737 30.300 0.024 0.000 0.850 133 R HN 0.390 nan 8.270 nan 0.000 0.433 134 L N 0.339 121.568 121.223 0.010 0.000 2.046 134 L HA -0.161 4.181 4.340 0.003 0.000 0.208 134 L C 2.400 179.355 176.870 0.141 0.000 1.077 134 L CA 1.510 56.380 54.840 0.051 0.000 0.747 134 L CB -0.512 41.570 42.059 0.039 0.000 0.896 134 L HN 0.265 nan 8.230 nan 0.000 0.432 135 A N -0.351 122.515 122.820 0.077 0.000 1.902 135 A HA -0.249 4.073 4.320 0.003 0.000 0.217 135 A C 2.358 179.894 177.584 -0.081 0.000 1.181 135 A CA 1.413 53.473 52.037 0.039 0.000 0.623 135 A CB -0.655 18.336 19.000 -0.015 0.000 0.818 135 A HN 0.353 nan 8.150 nan 0.000 0.443 136 R N -0.283 120.131 120.500 -0.143 0.000 2.139 136 R HA -0.114 4.228 4.340 0.003 0.000 0.243 136 R C 1.766 177.984 176.300 -0.137 0.000 1.145 136 R CA 1.774 57.720 56.100 -0.256 0.000 0.976 136 R CB -0.436 29.698 30.300 -0.277 0.000 0.866 136 R HN 0.610 nan 8.270 nan 0.000 0.449 137 I N -0.469 120.084 120.570 -0.028 0.000 3.419 137 I HA -0.006 4.166 4.170 0.003 0.000 0.286 137 I C 1.679 177.785 176.117 -0.017 0.000 1.268 137 I CA 0.717 62.027 61.300 0.017 0.000 1.414 137 I CB 0.034 38.062 38.000 0.046 0.000 1.074 137 I HN 0.209 nan 8.210 nan 0.000 0.457 138 G N -0.531 108.159 108.800 -0.184 0.000 2.545 138 G HA2 0.018 3.980 3.960 0.003 0.000 0.212 138 G HA3 0.018 3.980 3.960 0.003 0.000 0.212 138 G C 0.398 174.797 174.900 -0.835 0.000 1.144 138 G CA 0.545 45.114 45.100 -0.884 0.000 0.813 138 G HN 0.328 nan 8.290 nan 0.000 0.531 139 S N -1.470 113.960 115.700 -0.451 0.000 2.605 139 S HA 0.483 4.954 4.470 0.003 0.000 0.279 139 S C 1.081 175.571 174.600 -0.184 0.000 1.166 139 S CA 0.404 58.490 58.200 -0.189 0.000 0.975 139 S CB 0.965 64.148 63.200 -0.029 0.000 1.111 139 S HN 0.352 nan 8.310 nan 0.000 0.465 140 G N 2.844 111.576 108.800 -0.113 0.000 2.446 140 G HA2 -0.198 3.763 3.960 0.003 0.000 0.217 140 G HA3 -0.198 3.763 3.960 0.003 0.000 0.217 140 G C 1.723 176.210 174.900 -0.689 0.000 1.168 140 G CA 1.401 46.194 45.100 -0.511 0.000 0.771 140 G HN 1.340 nan 8.290 nan 0.000 0.551 141 S N 1.184 116.812 115.700 -0.120 0.000 2.420 141 S HA 0.040 4.512 4.470 0.003 0.000 0.237 141 S C 2.466 177.022 174.600 -0.073 0.000 1.023 141 S CA 1.575 59.781 58.200 0.011 0.000 0.991 141 S CB -0.416 62.902 63.200 0.196 0.000 0.792 141 S HN 0.662 nan 8.310 nan 0.000 0.488 142 A N 2.073 124.825 122.820 -0.113 0.000 2.066 142 A HA 0.065 4.387 4.320 0.003 0.000 0.218 142 A C 2.438 179.939 177.584 -0.139 0.000 1.157 142 A CA 1.416 53.412 52.037 -0.068 0.000 0.670 142 A CB -1.098 17.898 19.000 -0.006 0.000 0.804 142 A HN 0.827 nan 8.150 nan 0.000 0.453 143 S N 0.467 115.975 115.700 -0.321 0.000 2.402 143 S HA -0.237 4.234 4.470 0.003 0.000 0.233 143 S C 1.890 176.417 174.600 -0.122 0.000 1.030 143 S CA 1.426 59.430 58.200 -0.326 0.000 1.003 143 S CB -0.468 62.271 63.200 -0.768 0.000 0.813 143 S HN 0.668 nan 8.310 nan 0.000 0.477 144 R N 0.835 121.293 120.500 -0.071 0.000 2.193 144 R HA 0.221 4.563 4.340 0.003 0.000 0.213 144 R C 1.851 178.245 176.300 0.157 0.000 1.055 144 R CA 0.982 57.158 56.100 0.127 0.000 0.995 144 R CB -0.311 30.078 30.300 0.148 0.000 0.893 144 R HN 0.364 nan 8.270 nan 0.000 0.459 145 S N 0.706 116.444 115.700 0.063 0.000 2.603 145 S HA 0.047 4.518 4.470 0.003 0.000 0.220 145 S C 1.405 175.996 174.600 -0.015 0.000 0.967 145 S CA 0.231 58.471 58.200 0.066 0.000 0.920 145 S CB -0.015 63.235 63.200 0.082 0.000 0.773 145 S HN 0.103 nan 8.310 nan 0.000 0.529 146 I N 0.619 121.094 120.570 -0.157 0.000 2.493 146 I HA -0.053 4.118 4.170 0.003 0.000 0.254 146 I C -0.019 175.805 176.117 -0.488 0.000 1.160 146 I CA 0.971 62.034 61.300 -0.394 0.000 1.445 146 I CB -0.152 37.471 38.000 -0.629 0.000 1.086 146 I HN 0.218 nan 8.210 nan 0.000 0.433 147 Y N -0.416 119.919 120.300 0.058 0.000 2.420 147 Y HA 0.648 5.199 4.550 0.003 0.000 0.334 147 Y C 0.962 176.890 175.900 0.047 0.000 1.094 147 Y CA -1.277 56.857 58.100 0.057 0.000 1.126 147 Y CB 0.533 39.036 38.460 0.072 0.000 1.217 147 Y HN -0.133 nan 8.280 nan 0.000 0.462 148 G N -0.074 108.840 108.800 0.190 0.000 2.557 148 G HA2 0.468 4.429 3.960 0.003 0.000 0.292 148 G HA3 0.468 4.429 3.960 0.003 0.000 0.292 148 G C 0.525 175.480 174.900 0.091 0.000 1.237 148 G CA -0.044 45.109 45.100 0.089 0.000 0.978 148 G HN 1.108 nan 8.290 nan 0.000 0.498 149 G N -0.767 108.037 108.800 0.007 0.000 2.583 149 G HA2 -0.213 3.748 3.960 0.003 0.000 0.292 149 G HA3 -0.213 3.748 3.960 0.003 0.000 0.292 149 G C -0.096 174.727 174.900 -0.128 0.000 1.203 149 G CA 0.436 45.513 45.100 -0.040 0.000 0.987 149 G HN 0.813 nan 8.290 nan 0.000 0.554 150 F N 2.149 122.144 119.950 0.075 0.000 2.411 150 F HA 0.648 5.176 4.527 0.003 0.000 0.350 150 F C 0.938 176.773 175.800 0.058 0.000 1.114 150 F CA 0.404 58.450 58.000 0.077 0.000 1.135 150 F CB 1.830 40.878 39.000 0.080 0.000 1.120 150 F HN 0.790 nan 8.300 nan 0.000 0.495 151 A N 3.071 126.031 122.820 0.234 0.000 2.435 151 A HA 0.663 4.984 4.320 0.003 0.000 0.304 151 A C -1.172 176.515 177.584 0.171 0.000 1.064 151 A CA -0.681 51.446 52.037 0.150 0.000 0.727 151 A CB 1.538 20.667 19.000 0.215 0.000 1.284 151 A HN 0.729 nan 8.150 nan 0.000 0.415 152 E N 1.629 121.898 120.200 0.115 0.000 2.191 152 E HA 0.326 4.677 4.350 0.003 0.000 0.263 152 E C -1.497 175.230 176.600 0.211 0.000 0.881 152 E CA -0.552 55.937 56.400 0.148 0.000 0.757 152 E CB 0.964 30.712 29.700 0.080 0.000 1.147 152 E HN 0.652 nan 8.360 nan 0.000 0.414 153 W N 5.738 127.060 121.300 0.036 0.000 2.481 153 W HA 0.178 4.840 4.660 0.003 0.000 0.320 153 W C -0.700 175.788 176.519 -0.051 0.000 1.209 153 W CA -0.937 56.408 57.345 -0.000 0.000 1.400 153 W CB 0.107 29.562 29.460 -0.008 0.000 1.361 153 W HN 0.520 nan 8.180 nan 0.000 0.456 154 E N 6.142 126.446 120.200 0.174 0.000 2.217 154 E HA -0.057 4.295 4.350 0.003 0.000 0.279 154 E C 1.425 177.936 176.600 -0.148 0.000 1.068 154 E CA -0.112 56.240 56.400 -0.080 0.000 0.882 154 E CB 1.014 30.584 29.700 -0.217 0.000 1.039 154 E HN 0.510 nan 8.360 nan 0.000 0.418 155 K N 3.481 123.718 120.400 -0.272 0.000 2.103 155 K HA -0.139 4.182 4.320 0.003 0.000 0.207 155 K C 1.160 177.688 176.600 -0.120 0.000 1.048 155 K CA 1.006 57.105 56.287 -0.314 0.000 0.930 155 K CB -0.489 31.861 32.500 -0.251 0.000 0.716 155 K HN 0.625 nan 8.250 nan 0.000 0.444 156 G N 1.568 110.314 108.800 -0.090 0.000 2.581 156 G HA2 -0.362 3.600 3.960 0.003 0.000 0.291 156 G HA3 -0.362 3.600 3.960 0.003 0.000 0.291 156 G C 0.388 175.318 174.900 0.051 0.000 1.277 156 G CA 1.045 46.099 45.100 -0.077 0.000 0.959 156 G HN 0.870 nan 8.290 nan 0.000 0.554 157 Y N -1.704 118.609 120.300 0.022 0.000 3.049 157 Y HA 0.591 5.143 4.550 0.002 0.000 0.300 157 Y C 0.360 176.286 175.900 0.044 0.000 0.984 157 Y CA 0.569 58.683 58.100 0.025 0.000 1.254 157 Y CB -0.441 38.028 38.460 0.015 0.000 1.406 157 Y HN 1.589 nan 8.280 nan 0.000 0.585 158 S N -1.197 114.361 115.700 -0.237 0.000 2.615 158 S HA 0.244 4.716 4.470 0.003 0.000 0.269 158 S C -0.153 174.407 174.600 -0.067 0.000 1.161 158 S CA -0.189 57.948 58.200 -0.104 0.000 0.817 158 S CB 1.604 64.719 63.200 -0.141 0.000 1.131 158 S HN 0.102 nan 8.310 nan 0.000 0.467 159 D N 0.545 120.943 120.400 -0.003 0.000 2.190 159 D HA -0.194 4.448 4.640 0.003 0.000 0.200 159 D C 1.482 177.805 176.300 0.038 0.000 0.992 159 D CA 2.032 56.049 54.000 0.029 0.000 0.854 159 D CB 0.071 40.885 40.800 0.023 0.000 0.936 159 D HN 0.623 nan 8.370 nan 0.000 0.462 160 E N -0.864 119.337 120.200 0.001 0.000 2.158 160 E HA -0.067 4.285 4.350 0.003 0.000 0.191 160 E C 1.780 178.451 176.600 0.118 0.000 0.982 160 E CA 1.740 58.155 56.400 0.024 0.000 0.823 160 E CB -0.329 29.366 29.700 -0.007 0.000 0.766 160 E HN 0.386 nan 8.360 nan 0.000 0.468 161 T N -3.046 111.513 114.554 0.008 0.000 3.040 161 T HA 0.234 4.585 4.350 0.003 0.000 0.250 161 T C 0.730 175.390 174.700 -0.066 0.000 1.058 161 T CA -0.034 62.062 62.100 -0.005 0.000 0.988 161 T CB 0.122 68.727 68.868 -0.438 0.000 0.993 161 T HN -0.009 nan 8.240 nan 0.000 0.519 162 S N 1.880 117.624 115.700 0.073 0.000 2.404 162 S HA 0.632 5.104 4.470 0.003 0.000 0.309 162 S C -1.146 173.649 174.600 0.325 0.000 1.076 162 S CA -0.868 57.423 58.200 0.152 0.000 1.095 162 S CB -0.462 62.878 63.200 0.233 0.000 0.972 162 S HN 0.602 nan 8.310 nan 0.000 0.484 163 Y N 0.913 121.387 120.300 0.290 0.000 2.741 163 Y HA 0.718 5.270 4.550 0.003 0.000 0.339 163 Y C -0.737 175.305 175.900 0.237 0.000 1.226 163 Y CA -1.518 56.667 58.100 0.141 0.000 1.072 163 Y CB 0.342 38.851 38.460 0.082 0.000 1.331 163 Y HN 0.486 nan 8.280 nan 0.000 0.453 164 A N 1.134 124.153 122.820 0.331 0.000 2.293 164 A HA 0.815 5.137 4.320 0.003 0.000 0.302 164 A C -1.210 176.630 177.584 0.427 0.000 1.119 164 A CA -0.723 51.520 52.037 0.343 0.000 0.823 164 A CB 1.261 20.454 19.000 0.323 0.000 1.097 164 A HN 0.875 nan 8.150 nan 0.000 0.491 165 V N 2.471 122.416 119.914 0.051 0.000 2.925 165 V HA 0.535 4.656 4.120 0.003 0.000 0.311 165 V C -2.522 173.207 176.094 -0.608 0.000 1.104 165 V CA -1.759 60.403 62.300 -0.231 0.000 0.954 165 V CB 2.708 34.535 31.823 0.007 0.000 1.022 165 V HN 0.837 nan 8.190 nan 0.000 0.427 166 P HA 0.332 nan 4.420 nan 0.000 0.280 166 P C -0.903 176.294 177.300 -0.171 0.000 1.244 166 P CA -0.197 62.586 63.100 -0.528 0.000 0.784 166 P CB 0.605 32.084 31.700 -0.368 0.000 0.913 167 L N 2.872 124.073 121.223 -0.038 0.000 2.292 167 L HA 0.234 4.576 4.340 0.003 0.000 0.284 167 L C 1.000 177.886 176.870 0.026 0.000 1.065 167 L CA -0.566 54.282 54.840 0.015 0.000 0.806 167 L CB 0.673 42.776 42.059 0.074 0.000 1.175 167 L HN 0.281 nan 8.230 nan 0.000 0.431 168 E N 1.671 121.862 120.200 -0.016 0.000 2.257 168 E HA 0.084 4.436 4.350 0.003 0.000 0.278 168 E C 0.247 176.823 176.600 -0.040 0.000 1.049 168 E CA 0.121 56.505 56.400 -0.025 0.000 0.876 168 E CB 1.295 30.971 29.700 -0.040 0.000 1.035 168 E HN 0.642 nan 8.360 nan 0.000 0.419 169 S N 1.921 117.613 115.700 -0.012 0.000 2.787 169 S HA 0.035 4.507 4.470 0.003 0.000 0.255 169 S C 0.525 175.143 174.600 0.030 0.000 1.051 169 S CA -0.298 57.905 58.200 0.005 0.000 1.124 169 S CB -0.177 63.112 63.200 0.147 0.000 1.104 169 S HN 0.713 nan 8.310 nan 0.000 0.623 170 N N 2.765 121.415 118.700 -0.083 0.000 2.705 170 N HA -0.279 4.463 4.740 0.003 0.000 0.255 170 N C -0.530 174.966 175.510 -0.023 0.000 1.008 170 N CA 0.901 53.866 53.050 -0.142 0.000 0.742 170 N CB -1.204 37.260 38.487 -0.038 0.000 0.906 170 N HN 0.684 nan 8.380 nan 0.000 0.541 171 H N -2.645 116.526 119.070 0.168 0.000 3.010 171 H HA -0.252 4.305 4.556 0.003 0.000 0.272 171 H C 1.132 176.613 175.328 0.256 0.000 1.151 171 H CA 1.257 57.409 56.048 0.174 0.000 1.159 171 H CB -1.883 27.946 29.762 0.111 0.000 1.295 171 H HN 0.523 nan 8.280 nan 0.000 0.344 172 F N 2.492 122.548 119.950 0.177 0.000 2.115 172 F HA -0.223 4.305 4.527 0.002 0.000 0.300 172 F C 1.973 177.948 175.800 0.290 0.000 1.092 172 F CA 2.480 60.601 58.000 0.201 0.000 1.245 172 F CB -0.082 38.996 39.000 0.131 0.000 0.995 172 F HN 0.181 nan 8.300 nan 0.000 0.481 173 E N 0.184 120.565 120.200 0.301 0.000 2.187 173 E HA -0.235 4.117 4.350 0.003 0.000 0.199 173 E C 1.781 178.383 176.600 0.003 0.000 1.004 173 E CA 1.628 58.067 56.400 0.065 0.000 0.813 173 E CB -0.675 29.051 29.700 0.044 0.000 0.736 173 E HN 0.446 nan 8.360 nan 0.000 0.468 174 D N 0.694 121.146 120.400 0.085 0.000 2.219 174 D HA -0.112 4.530 4.640 0.003 0.000 0.205 174 D C 0.865 177.171 176.300 0.010 0.000 0.970 174 D CA 0.923 54.952 54.000 0.050 0.000 0.851 174 D CB -0.205 40.643 40.800 0.081 0.000 0.943 174 D HN 0.208 nan 8.370 nan 0.000 0.488 175 D N -0.006 120.400 120.400 0.010 0.000 2.355 175 D HA 0.052 4.693 4.640 0.003 0.000 0.218 175 D C 0.704 176.931 176.300 -0.121 0.000 1.004 175 D CA 0.245 54.226 54.000 -0.031 0.000 0.880 175 D CB 0.671 41.492 40.800 0.035 0.000 0.911 175 D HN 0.246 nan 8.370 nan 0.000 0.528 176 L N -0.137 121.000 121.223 -0.143 0.000 2.322 176 L HA 0.742 5.084 4.340 0.003 0.000 0.269 176 L C -0.023 176.796 176.870 -0.085 0.000 1.012 176 L CA -0.965 53.781 54.840 -0.156 0.000 0.815 176 L CB 1.998 43.950 42.059 -0.179 0.000 1.295 176 L HN -0.233 nan 8.230 nan 0.000 0.438 177 A N 1.880 124.671 122.820 -0.047 0.000 2.564 177 A HA 0.895 5.217 4.320 0.003 0.000 0.288 177 A C -1.244 176.371 177.584 0.052 0.000 1.164 177 A CA -0.633 51.405 52.037 0.002 0.000 0.712 177 A CB 2.277 21.279 19.000 0.003 0.000 1.303 177 A HN 0.691 nan 8.150 nan 0.000 0.418 178 M N 1.023 120.681 119.600 0.097 0.000 2.326 178 M HA 0.509 4.991 4.480 0.003 0.000 0.306 178 M C -1.581 174.829 176.300 0.184 0.000 1.054 178 M CA -0.287 55.080 55.300 0.111 0.000 0.922 178 M CB 1.696 34.356 32.600 0.099 0.000 1.632 178 M HN 0.604 nan 8.290 nan 0.000 0.436 179 I N 3.279 123.917 120.570 0.112 0.000 2.359 179 I HA 0.374 4.546 4.170 0.003 0.000 0.294 179 I C -1.181 175.006 176.117 0.117 0.000 0.987 179 I CA -0.399 61.000 61.300 0.165 0.000 1.225 179 I CB 1.102 39.153 38.000 0.086 0.000 1.366 179 I HN 0.457 nan 8.210 nan 0.000 0.466 180 F N 5.309 125.287 119.950 0.046 0.000 2.427 180 F HA 0.438 4.968 4.527 0.004 0.000 0.346 180 F C -0.009 175.753 175.800 -0.062 0.000 1.120 180 F CA -0.836 57.162 58.000 -0.004 0.000 1.033 180 F CB 1.605 40.605 39.000 -0.000 0.000 1.126 180 F HN -0.019 nan 8.300 nan 0.000 0.462 181 V N 4.883 124.800 119.914 0.006 0.000 2.333 181 V HA 0.313 4.434 4.120 0.003 0.000 0.274 181 V C -0.134 175.910 176.094 -0.083 0.000 1.028 181 V CA -0.865 61.356 62.300 -0.131 0.000 0.851 181 V CB 1.184 32.752 31.823 -0.424 0.000 1.000 181 V HN 0.477 nan 8.190 nan 0.000 0.456 182 V N 7.061 126.955 119.914 -0.033 0.000 2.530 182 V HA 0.386 4.508 4.120 0.003 0.000 0.282 182 V C 0.048 176.119 176.094 -0.039 0.000 1.048 182 V CA 0.048 62.336 62.300 -0.019 0.000 0.997 182 V CB 1.181 32.998 31.823 -0.009 0.000 0.987 182 V HN 0.664 nan 8.190 nan 0.000 0.477 183 I N 4.210 124.759 120.570 -0.035 0.000 2.498 183 I HA 0.365 4.536 4.170 0.003 0.000 0.290 183 I C -0.203 175.903 176.117 -0.018 0.000 1.032 183 I CA -0.554 60.731 61.300 -0.025 0.000 1.073 183 I CB 1.989 39.964 38.000 -0.043 0.000 1.251 183 I HN 0.489 nan 8.210 nan 0.000 0.426 184 N N 6.087 124.776 118.700 -0.019 0.000 2.422 184 N HA 0.156 4.897 4.740 0.003 0.000 0.264 184 N C -0.935 174.534 175.510 -0.070 0.000 1.063 184 N CA -0.045 52.986 53.050 -0.032 0.000 0.959 184 N CB 1.225 39.694 38.487 -0.030 0.000 1.087 184 N HN 0.610 nan 8.380 nan 0.000 0.483 185 Q N 2.615 122.387 119.800 -0.045 0.000 2.266 185 Q HA 0.203 4.544 4.340 0.003 0.000 0.261 185 Q C 0.270 176.256 176.000 -0.024 0.000 0.985 185 Q CA -0.462 55.310 55.803 -0.052 0.000 0.873 185 Q CB 1.115 29.866 28.738 0.023 0.000 1.306 185 Q HN 0.713 nan 8.270 nan 0.000 0.447 186 H N 0.630 119.726 119.070 0.044 0.000 2.326 186 H HA 0.046 4.603 4.556 0.003 0.000 0.301 186 H C 0.161 175.510 175.328 0.035 0.000 1.081 186 H CA 0.952 57.021 56.048 0.035 0.000 1.334 186 H CB 0.474 30.255 29.762 0.033 0.000 1.385 186 H HN 0.422 nan 8.280 nan 0.000 0.504 187 S N 1.026 116.831 115.700 0.175 0.000 2.584 187 S HA 0.091 4.562 4.470 0.003 0.000 0.273 187 S C 0.108 174.762 174.600 0.091 0.000 1.311 187 S CA -0.700 57.569 58.200 0.115 0.000 1.034 187 S CB 1.613 64.877 63.200 0.107 0.000 0.939 187 S HN 0.239 nan 8.310 nan 0.000 0.513 188 K N 1.656 122.096 120.400 0.067 0.000 2.382 188 K HA 0.078 4.399 4.320 0.003 0.000 0.275 188 K C 0.113 176.759 176.600 0.077 0.000 1.009 188 K CA -0.005 56.317 56.287 0.058 0.000 0.970 188 K CB 0.396 32.915 32.500 0.031 0.000 0.934 188 K HN 0.446 nan 8.250 nan 0.000 0.479 189 K N 1.734 122.192 120.400 0.097 0.000 2.295 189 K HA 0.064 4.386 4.320 0.003 0.000 0.270 189 K C -0.663 176.029 176.600 0.154 0.000 1.011 189 K CA -0.491 55.894 56.287 0.165 0.000 0.953 189 K CB 0.873 33.469 32.500 0.160 0.000 0.956 189 K HN 0.297 nan 8.250 nan 0.000 0.477 190 V N 6.236 126.281 119.914 0.218 0.000 2.450 190 V HA 0.046 4.167 4.120 0.003 0.000 0.281 190 V C -2.058 174.196 176.094 0.266 0.000 1.019 190 V CA -1.317 61.052 62.300 0.115 0.000 1.062 190 V CB 0.268 31.963 31.823 -0.213 0.000 0.979 190 V HN 0.745 nan 8.190 nan 0.000 0.477 191 P HA 0.123 nan 4.420 nan 0.000 0.271 191 P C 0.932 178.370 177.300 0.231 0.000 1.216 191 P CA -0.077 63.119 63.100 0.160 0.000 0.771 191 P CB 0.715 32.466 31.700 0.084 0.000 0.864 192 S N 3.510 119.334 115.700 0.208 0.000 2.383 192 S HA -0.251 4.221 4.470 0.003 0.000 0.229 192 S C 1.882 176.576 174.600 0.155 0.000 1.030 192 S CA 1.048 59.396 58.200 0.247 0.000 1.002 192 S CB -0.693 62.607 63.200 0.166 0.000 0.829 192 S HN 0.438 nan 8.310 nan 0.000 0.467 193 R N 0.124 120.690 120.500 0.109 0.000 2.062 193 R HA -0.116 4.226 4.340 0.003 0.000 0.231 193 R C 2.341 178.642 176.300 0.002 0.000 1.136 193 R CA 1.478 57.606 56.100 0.046 0.000 0.948 193 R CB -0.721 29.624 30.300 0.074 0.000 0.845 193 R HN 0.516 nan 8.270 nan 0.000 0.430 194 Y N 0.574 120.842 120.300 -0.052 0.000 2.114 194 Y HA -0.040 4.512 4.550 0.003 0.000 0.284 194 Y C 2.135 177.952 175.900 -0.139 0.000 1.143 194 Y CA 1.988 60.032 58.100 -0.094 0.000 1.135 194 Y CB -0.919 37.484 38.460 -0.095 0.000 0.980 194 Y HN 0.191 nan 8.280 nan 0.000 0.499 195 G N 1.170 109.945 108.800 -0.041 0.000 2.513 195 G HA2 -0.386 3.575 3.960 0.003 0.000 0.219 195 G HA3 -0.386 3.575 3.960 0.003 0.000 0.219 195 G C 1.716 176.579 174.900 -0.062 0.000 1.160 195 G CA 1.758 46.801 45.100 -0.094 0.000 0.767 195 G HN 0.635 nan 8.290 nan 0.000 0.571 196 M N -0.099 119.292 119.600 -0.348 0.000 2.319 196 M HA 0.162 4.643 4.480 0.003 0.000 0.265 196 M C 2.390 178.213 176.300 -0.795 0.000 1.068 196 M CA 2.169 56.798 55.300 -1.117 0.000 1.118 196 M CB -0.140 31.474 32.600 -1.643 0.000 1.395 196 M HN 0.148 nan 8.290 nan 0.000 0.435 197 S N 0.959 116.342 115.700 -0.528 0.000 2.371 197 S HA -0.075 4.397 4.470 0.003 0.000 0.224 197 S C 1.843 176.180 174.600 -0.438 0.000 1.029 197 S CA 1.038 58.977 58.200 -0.436 0.000 0.978 197 S CB -0.412 62.596 63.200 -0.320 0.000 0.833 197 S HN 0.584 nan 8.310 nan 0.000 0.466 198 L N 1.758 122.676 121.223 -0.508 0.000 1.989 198 L HA -0.085 4.257 4.340 0.003 0.000 0.211 198 L C 2.459 179.177 176.870 -0.254 0.000 1.071 198 L CA 2.564 57.153 54.840 -0.419 0.000 0.749 198 L CB -1.416 40.311 42.059 -0.553 0.000 0.890 198 L HN 0.291 nan 8.230 nan 0.000 0.431 199 T N -0.170 114.266 114.554 -0.196 0.000 2.708 199 T HA -0.206 4.145 4.350 0.003 0.000 0.266 199 T C 2.054 176.449 174.700 -0.508 0.000 1.037 199 T CA 1.482 63.463 62.100 -0.198 0.000 1.146 199 T CB -0.335 68.516 68.868 -0.028 0.000 0.865 199 T HN 0.288 nan 8.240 nan 0.000 0.435 200 R N 1.391 121.393 120.500 -0.830 0.000 2.105 200 R HA -0.055 4.287 4.340 0.003 0.000 0.239 200 R C 1.546 177.448 176.300 -0.664 0.000 1.135 200 R CA 1.309 56.668 56.100 -1.235 0.000 0.967 200 R CB -0.399 29.364 30.300 -0.895 0.000 0.861 200 R HN 0.385 nan 8.270 nan 0.000 0.442 201 N N -0.887 117.570 118.700 -0.406 0.000 2.353 201 N HA -0.022 4.720 4.740 0.003 0.000 0.185 201 N C 0.534 175.952 175.510 -0.154 0.000 1.098 201 N CA 0.738 53.652 53.050 -0.227 0.000 0.872 201 N CB 0.822 39.195 38.487 -0.190 0.000 0.970 201 N HN 0.190 nan 8.380 nan 0.000 0.467 202 T N -1.323 113.133 114.554 -0.164 0.000 3.154 202 T HA 0.049 4.400 4.350 0.003 0.000 0.258 202 T C 0.372 175.019 174.700 -0.088 0.000 0.899 202 T CA -0.214 61.822 62.100 -0.107 0.000 0.908 202 T CB 0.308 69.108 68.868 -0.113 0.000 1.260 202 T HN -0.019 nan 8.240 nan 0.000 0.521 203 S N 2.320 117.968 115.700 -0.086 0.000 2.537 203 S HA 0.071 4.543 4.470 0.003 0.000 0.286 203 S C 1.481 176.043 174.600 -0.064 0.000 1.299 203 S CA -0.429 57.728 58.200 -0.070 0.000 1.067 203 S CB 0.388 63.602 63.200 0.024 0.000 0.864 203 S HN 0.327 nan 8.310 nan 0.000 0.494 204 R N 3.914 124.259 120.500 -0.258 0.000 2.328 204 R HA -0.048 4.294 4.340 0.003 0.000 0.207 204 R C 0.510 176.778 176.300 -0.054 0.000 1.056 204 R CA 1.178 57.131 56.100 -0.245 0.000 1.016 204 R CB -0.343 29.726 30.300 -0.384 0.000 0.872 204 R HN 0.753 nan 8.270 nan 0.000 0.471 205 F N -2.196 117.849 119.950 0.158 0.000 2.746 205 F HA 0.164 4.695 4.527 0.007 0.000 0.320 205 F C 1.498 177.485 175.800 0.311 0.000 1.097 205 F CA -0.901 57.218 58.000 0.198 0.000 1.195 205 F CB 0.112 39.210 39.000 0.164 0.000 1.056 205 F HN -0.154 nan 8.300 nan 0.000 0.562 206 Y N 2.010 122.485 120.300 0.292 0.000 2.207 206 Y HA -0.298 4.255 4.550 0.004 0.000 0.287 206 Y C 2.606 178.706 175.900 0.333 0.000 1.156 206 Y CA 1.880 60.148 58.100 0.280 0.000 1.182 206 Y CB -0.321 38.222 38.460 0.138 0.000 0.979 206 Y HN 0.080 nan 8.280 nan 0.000 0.521 207 Q N -0.896 119.061 119.800 0.261 0.000 2.096 207 Q HA -0.267 4.075 4.340 0.003 0.000 0.204 207 Q C 2.038 178.167 176.000 0.215 0.000 0.982 207 Q CA 2.065 57.972 55.803 0.173 0.000 0.850 207 Q CB -0.995 27.850 28.738 0.178 0.000 0.901 207 Q HN 0.611 nan 8.270 nan 0.000 0.422 208 Y N -0.137 120.269 120.300 0.176 0.000 2.102 208 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 208 Y C 1.969 178.015 175.900 0.244 0.000 1.178 208 Y CA 1.967 60.195 58.100 0.214 0.000 1.146 208 Y CB -0.847 37.734 38.460 0.201 0.000 0.968 208 Y HN 0.431 nan 8.280 nan 0.000 0.504 209 W N 0.528 121.809 121.300 -0.032 0.000 2.317 209 W HA -0.293 4.369 4.660 0.002 0.000 0.318 209 W C 1.856 178.255 176.519 -0.199 0.000 1.227 209 W CA 2.209 59.445 57.345 -0.182 0.000 1.269 209 W CB -0.634 28.662 29.460 -0.273 0.000 1.155 209 W HN 0.160 nan 8.180 nan 0.000 0.484 210 L N 0.441 121.533 121.223 -0.218 0.000 2.093 210 L HA -0.206 4.135 4.340 0.003 0.000 0.208 210 L C 2.143 178.870 176.870 -0.238 0.000 1.085 210 L CA 1.350 56.033 54.840 -0.262 0.000 0.755 210 L CB -1.059 40.919 42.059 -0.136 0.000 0.904 210 L HN -0.166 nan 8.230 nan 0.000 0.435 211 D N -0.572 119.725 120.400 -0.171 0.000 2.218 211 D HA -0.168 4.474 4.640 0.003 0.000 0.204 211 D C 1.642 177.649 176.300 -0.489 0.000 0.976 211 D CA 1.438 55.283 54.000 -0.258 0.000 0.853 211 D CB -0.015 40.684 40.800 -0.169 0.000 0.939 211 D HN 0.466 nan 8.370 nan 0.000 0.481 212 H N -1.528 117.334 119.070 -0.347 0.000 2.827 212 H HA 0.236 4.792 4.556 0.000 0.000 0.269 212 H C 1.459 176.520 175.328 -0.444 0.000 1.031 212 H CA -0.291 55.531 56.048 -0.376 0.000 1.202 212 H CB 0.679 30.175 29.762 -0.444 0.000 1.511 212 H HN -0.037 nan 8.280 nan 0.000 0.517 213 I N 0.822 121.101 120.570 -0.486 0.000 2.315 213 I HA -0.192 3.979 4.170 0.003 0.000 0.248 213 I C 1.419 177.341 176.117 -0.325 0.000 1.117 213 I CA 1.532 62.484 61.300 -0.580 0.000 1.404 213 I CB 0.021 37.528 38.000 -0.820 0.000 1.071 213 I HN 0.208 nan 8.210 nan 0.000 0.419 214 D N 0.181 120.432 120.400 -0.249 0.000 2.123 214 D HA -0.186 4.456 4.640 0.003 0.000 0.200 214 D C 1.971 178.184 176.300 -0.145 0.000 0.976 214 D CA 1.039 54.936 54.000 -0.171 0.000 0.831 214 D CB -0.112 40.601 40.800 -0.146 0.000 0.974 214 D HN 0.494 nan 8.370 nan 0.000 0.469 215 E N 0.554 120.662 120.200 -0.153 0.000 2.070 215 E HA -0.196 4.156 4.350 0.003 0.000 0.197 215 E C 1.474 178.004 176.600 -0.118 0.000 1.004 215 E CA 1.152 57.479 56.400 -0.123 0.000 0.805 215 E CB 0.157 29.789 29.700 -0.114 0.000 0.744 215 E HN 0.176 nan 8.360 nan 0.000 0.451 216 D N 0.148 120.459 120.400 -0.148 0.000 2.144 216 D HA -0.111 4.531 4.640 0.003 0.000 0.200 216 D C 2.073 178.308 176.300 -0.109 0.000 0.978 216 D CA 0.583 54.501 54.000 -0.138 0.000 0.833 216 D CB -0.202 40.486 40.800 -0.187 0.000 0.961 216 D HN 0.159 nan 8.370 nan 0.000 0.470 217 L N 0.681 121.836 121.223 -0.113 0.000 1.989 217 L HA -0.194 4.147 4.340 0.003 0.000 0.211 217 L C 2.506 179.334 176.870 -0.069 0.000 1.071 217 L CA 1.476 56.271 54.840 -0.075 0.000 0.749 217 L CB -0.466 41.547 42.059 -0.077 0.000 0.890 217 L HN -0.008 nan 8.230 nan 0.000 0.431 218 A N -0.428 122.344 122.820 -0.080 0.000 1.933 218 A HA -0.245 4.077 4.320 0.003 0.000 0.218 218 A C 2.180 179.717 177.584 -0.078 0.000 1.175 218 A CA 1.864 53.856 52.037 -0.074 0.000 0.628 218 A CB -0.456 18.500 19.000 -0.074 0.000 0.814 218 A HN 0.420 nan 8.150 nan 0.000 0.444 219 E N 0.315 120.466 120.200 -0.083 0.000 2.072 219 E HA -0.034 4.317 4.350 0.003 0.000 0.191 219 E C 2.019 178.564 176.600 -0.091 0.000 0.985 219 E CA 1.587 57.935 56.400 -0.087 0.000 0.801 219 E CB -0.469 29.177 29.700 -0.089 0.000 0.750 219 E HN 0.444 nan 8.360 nan 0.000 0.452 220 A N 0.763 123.535 122.820 -0.080 0.000 1.877 220 A HA -0.216 4.105 4.320 0.003 0.000 0.216 220 A C 2.121 179.653 177.584 -0.085 0.000 1.186 220 A CA 1.981 53.977 52.037 -0.068 0.000 0.620 220 A CB -0.535 18.448 19.000 -0.028 0.000 0.822 220 A HN 0.221 nan 8.150 nan 0.000 0.443 221 K N -0.275 120.076 120.400 -0.080 0.000 2.032 221 K HA -0.105 4.216 4.320 0.003 0.000 0.209 221 K C 2.257 178.782 176.600 -0.126 0.000 1.048 221 K CA 1.337 57.563 56.287 -0.100 0.000 0.927 221 K CB -0.362 32.094 32.500 -0.074 0.000 0.712 221 K HN 0.454 nan 8.250 nan 0.000 0.441 222 A N 1.092 123.845 122.820 -0.111 0.000 1.933 222 A HA -0.117 4.205 4.320 0.003 0.000 0.218 222 A C 2.308 179.805 177.584 -0.145 0.000 1.175 222 A CA 1.887 53.854 52.037 -0.116 0.000 0.628 222 A CB -0.673 18.269 19.000 -0.096 0.000 0.814 222 A HN 0.352 nan 8.150 nan 0.000 0.444 223 A N -0.225 122.507 122.820 -0.147 0.000 1.929 223 A HA 0.041 4.363 4.320 0.003 0.000 0.216 223 A C 2.080 179.508 177.584 -0.260 0.000 1.176 223 A CA 1.227 53.161 52.037 -0.171 0.000 0.628 223 A CB -0.523 18.399 19.000 -0.129 0.000 0.816 223 A HN 0.474 nan 8.150 nan 0.000 0.444 224 I N -0.424 120.002 120.570 -0.239 0.000 2.163 224 I HA -0.292 3.879 4.170 0.003 0.000 0.243 224 I C 2.651 178.532 176.117 -0.393 0.000 1.085 224 I CA 1.228 62.321 61.300 -0.345 0.000 1.347 224 I CB -0.337 37.395 38.000 -0.446 0.000 1.044 224 I HN 0.283 nan 8.210 nan 0.000 0.408 225 Q N 0.062 119.700 119.800 -0.269 0.000 2.135 225 Q HA -0.262 4.080 4.340 0.003 0.000 0.204 225 Q C 1.495 177.351 176.000 -0.241 0.000 0.981 225 Q CA 1.648 57.323 55.803 -0.214 0.000 0.856 225 Q CB -0.534 28.115 28.738 -0.148 0.000 0.902 225 Q HN 0.457 nan 8.270 nan 0.000 0.425 226 D N -0.215 120.021 120.400 -0.274 0.000 2.339 226 D HA 0.034 4.676 4.640 0.003 0.000 0.217 226 D C -0.411 175.665 176.300 -0.374 0.000 1.050 226 D CA -0.016 53.832 54.000 -0.253 0.000 0.856 226 D CB 0.159 40.849 40.800 -0.184 0.000 0.922 226 D HN 0.066 nan 8.370 nan 0.000 0.518 227 K N 0.849 120.828 120.400 -0.702 0.000 3.156 227 K HA -0.209 4.112 4.320 0.003 0.000 0.266 227 K C -0.639 175.588 176.600 -0.621 0.000 0.966 227 K CA 0.559 56.103 56.287 -1.239 0.000 0.719 227 K CB -1.223 30.853 32.500 -0.707 0.000 1.333 227 K HN 0.230 nan 8.250 nan 0.000 0.468 228 D N 0.267 120.430 120.400 -0.394 0.000 2.443 228 D HA 0.111 4.753 4.640 0.003 0.000 0.221 228 D C 0.415 176.774 176.300 0.098 0.000 1.097 228 D CA -0.496 53.453 54.000 -0.086 0.000 0.865 228 D CB 0.339 41.073 40.800 -0.109 0.000 1.034 228 D HN 0.110 nan 8.370 nan 0.000 0.511 229 F N 4.127 124.175 119.950 0.163 0.000 2.146 229 F HA -0.067 4.462 4.527 0.004 0.000 0.298 229 F C 1.711 177.550 175.800 0.066 0.000 1.096 229 F CA 1.263 59.425 58.000 0.270 0.000 1.275 229 F CB 0.318 39.503 39.000 0.308 0.000 1.008 229 F HN 0.199 nan 8.300 nan 0.000 0.480 230 K N 0.134 120.523 120.400 -0.018 0.000 2.057 230 K HA -0.118 4.204 4.320 0.003 0.000 0.206 230 K C 2.251 178.634 176.600 -0.361 0.000 1.050 230 K CA 1.338 57.531 56.287 -0.156 0.000 0.935 230 K CB -0.415 32.143 32.500 0.096 0.000 0.715 230 K HN 0.146 nan 8.250 nan 0.000 0.439 231 R N 0.506 120.879 120.500 -0.211 0.000 2.081 231 R HA -0.095 4.246 4.340 0.003 0.000 0.235 231 R C 2.124 178.261 176.300 -0.272 0.000 1.131 231 R CA 1.149 57.127 56.100 -0.204 0.000 0.960 231 R CB -0.273 29.952 30.300 -0.126 0.000 0.856 231 R HN 0.155 nan 8.270 nan 0.000 0.436 232 L N 0.154 121.210 121.223 -0.277 0.000 2.056 232 L HA 0.040 4.382 4.340 0.003 0.000 0.207 232 L C 2.116 178.712 176.870 -0.457 0.000 1.078 232 L CA 2.330 57.018 54.840 -0.253 0.000 0.749 232 L CB -0.884 41.133 42.059 -0.071 0.000 0.901 232 L HN 0.242 nan 8.230 nan 0.000 0.433 233 G N -1.444 106.807 108.800 -0.916 0.000 2.422 233 G HA2 -0.197 3.764 3.960 0.003 0.000 0.218 233 G HA3 -0.197 3.764 3.960 0.003 0.000 0.218 233 G C 1.457 175.698 174.900 -1.098 0.000 1.140 233 G CA 0.656 44.947 45.100 -1.348 0.000 0.775 233 G HN 0.512 nan 8.290 nan 0.000 0.545 234 E N -0.064 119.611 120.200 -0.875 0.000 2.072 234 E HA -0.073 4.279 4.350 0.003 0.000 0.190 234 E C 2.790 179.244 176.600 -0.244 0.000 0.982 234 E CA 1.022 57.186 56.400 -0.394 0.000 0.803 234 E CB 0.009 29.566 29.700 -0.238 0.000 0.755 234 E HN 0.367 nan 8.360 nan 0.000 0.453 235 V N 1.626 121.398 119.914 -0.237 0.000 2.307 235 V HA -0.254 3.867 4.120 0.003 0.000 0.245 235 V C 2.504 178.524 176.094 -0.123 0.000 1.045 235 V CA 1.734 63.943 62.300 -0.153 0.000 1.024 235 V CB -0.912 30.835 31.823 -0.126 0.000 0.651 235 V HN 0.323 nan 8.190 nan 0.000 0.449 236 I N 0.227 120.713 120.570 -0.140 0.000 2.394 236 I HA -0.159 4.013 4.170 0.003 0.000 0.251 236 I C 2.310 178.392 176.117 -0.059 0.000 1.136 236 I CA 1.994 63.255 61.300 -0.066 0.000 1.425 236 I CB -0.802 37.175 38.000 -0.037 0.000 1.079 236 I HN 0.397 nan 8.210 nan 0.000 0.425 237 E N 0.995 121.116 120.200 -0.131 0.000 2.072 237 E HA -0.285 4.066 4.350 0.003 0.000 0.191 237 E C 2.241 178.777 176.600 -0.106 0.000 0.985 237 E CA 1.284 57.569 56.400 -0.191 0.000 0.801 237 E CB -0.155 29.350 29.700 -0.326 0.000 0.750 237 E HN 0.742 nan 8.360 nan 0.000 0.452 238 E N 0.387 120.540 120.200 -0.078 0.000 2.107 238 E HA -0.204 4.147 4.350 0.003 0.000 0.191 238 E C 2.109 178.716 176.600 0.011 0.000 0.982 238 E CA 0.771 57.153 56.400 -0.031 0.000 0.809 238 E CB -0.132 29.533 29.700 -0.059 0.000 0.756 238 E HN 0.230 nan 8.360 nan 0.000 0.459 239 N N 0.180 118.886 118.700 0.009 0.000 2.037 239 N HA -0.182 4.559 4.740 0.003 0.000 0.196 239 N C 1.960 177.614 175.510 0.240 0.000 1.034 239 N CA 1.825 54.932 53.050 0.096 0.000 0.861 239 N CB -0.367 38.163 38.487 0.071 0.000 1.039 239 N HN 0.250 nan 8.380 nan 0.000 0.427 240 G N 1.376 110.274 108.800 0.164 0.000 2.402 240 G HA2 -0.134 3.828 3.960 0.003 0.000 0.216 240 G HA3 -0.134 3.828 3.960 0.003 0.000 0.216 240 G C 1.883 176.917 174.900 0.222 0.000 1.162 240 G CA 0.386 45.592 45.100 0.178 0.000 0.777 240 G HN 0.273 nan 8.290 nan 0.000 0.539 241 L N -0.269 121.070 121.223 0.194 0.000 2.046 241 L HA -0.046 4.296 4.340 0.003 0.000 0.208 241 L C 2.930 179.908 176.870 0.179 0.000 1.077 241 L CA 1.310 56.267 54.840 0.195 0.000 0.747 241 L CB -0.346 41.818 42.059 0.175 0.000 0.896 241 L HN 0.168 nan 8.230 nan 0.000 0.432 242 R N -0.042 120.564 120.500 0.177 0.000 2.081 242 R HA -0.203 4.139 4.340 0.003 0.000 0.235 242 R C 2.427 178.850 176.300 0.204 0.000 1.131 242 R CA 1.522 57.753 56.100 0.219 0.000 0.960 242 R CB -0.227 30.178 30.300 0.176 0.000 0.856 242 R HN 0.267 nan 8.270 nan 0.000 0.436 243 M N -0.048 119.589 119.600 0.061 0.000 2.088 243 M HA -0.279 4.202 4.480 0.003 0.000 0.256 243 M C 1.665 177.613 176.300 -0.587 0.000 1.071 243 M CA 2.126 57.077 55.300 -0.581 0.000 1.097 243 M CB -0.296 31.821 32.600 -0.806 0.000 1.315 243 M HN 0.346 nan 8.290 nan 0.000 0.406 244 H N -0.656 118.269 119.070 -0.241 0.000 2.457 244 H HA 0.041 4.598 4.556 0.002 0.000 0.294 244 H C 1.985 177.280 175.328 -0.055 0.000 1.064 244 H CA 1.420 57.367 56.048 -0.168 0.000 1.330 244 H CB -0.166 29.532 29.762 -0.107 0.000 1.395 244 H HN 0.548 nan 8.280 nan 0.000 0.541 245 A N 0.289 123.187 122.820 0.129 0.000 1.969 245 A HA -0.182 4.140 4.320 0.003 0.000 0.218 245 A C 2.475 180.216 177.584 0.261 0.000 1.169 245 A CA 1.767 53.915 52.037 0.184 0.000 0.635 245 A CB -0.954 18.169 19.000 0.206 0.000 0.810 245 A HN 0.581 nan 8.150 nan 0.000 0.445 246 T N -1.570 113.125 114.554 0.234 0.000 2.867 246 T HA -0.166 4.186 4.350 0.003 0.000 0.268 246 T C 1.440 176.229 174.700 0.147 0.000 1.057 246 T CA 1.660 63.952 62.100 0.320 0.000 1.136 246 T CB -0.878 68.231 68.868 0.402 0.000 0.874 246 T HN 0.638 nan 8.240 nan 0.000 0.466 247 N N 0.917 119.579 118.700 -0.063 0.000 2.381 247 N HA 0.045 4.786 4.740 0.003 0.000 0.182 247 N C 1.510 176.812 175.510 -0.348 0.000 1.025 247 N CA 0.482 53.263 53.050 -0.448 0.000 0.888 247 N CB -0.269 37.596 38.487 -1.035 0.000 0.965 247 N HN 0.146 nan 8.380 nan 0.000 0.438 248 L N 0.501 121.679 121.223 -0.074 0.000 2.362 248 L HA 0.076 4.418 4.340 0.003 0.000 0.219 248 L C 1.895 178.756 176.870 -0.014 0.000 1.134 248 L CA 1.169 56.032 54.840 0.040 0.000 0.807 248 L CB -0.739 41.445 42.059 0.207 0.000 0.927 248 L HN 0.113 nan 8.230 nan 0.000 0.447 249 G N -1.937 106.743 108.800 -0.201 0.000 3.042 249 G HA2 0.015 3.976 3.960 0.003 0.000 0.212 249 G HA3 0.015 3.976 3.960 0.003 0.000 0.212 249 G C 0.755 175.440 174.900 -0.357 0.000 1.166 249 G CA 0.113 44.770 45.100 -0.737 0.000 0.767 249 G HN 0.353 nan 8.290 nan 0.000 0.546 250 S N 0.073 115.675 115.700 -0.164 0.000 2.624 250 S HA 0.434 4.906 4.470 0.003 0.000 0.263 250 S C 0.540 175.122 174.600 -0.030 0.000 1.287 250 S CA 0.054 58.218 58.200 -0.060 0.000 0.990 250 S CB 1.126 64.367 63.200 0.069 0.000 0.950 250 S HN 0.392 nan 8.310 nan 0.000 0.561 251 T N 0.896 115.444 114.554 -0.011 0.000 2.963 251 T HA 0.550 4.902 4.350 0.003 0.000 0.343 251 T C -2.624 172.095 174.700 0.032 0.000 1.146 251 T CA -1.607 60.491 62.100 -0.003 0.000 1.016 251 T CB 0.587 69.439 68.868 -0.026 0.000 1.046 251 T HN 0.295 nan 8.240 nan 0.000 0.496 252 P HA 0.554 nan 4.420 nan 0.000 0.280 252 P C -2.947 174.432 177.300 0.131 0.000 1.272 252 P CA -2.139 61.004 63.100 0.072 0.000 0.819 252 P CB 0.003 31.746 31.700 0.072 0.000 1.122 253 P HA 0.298 nan 4.420 nan 0.000 0.274 253 P C -0.832 176.589 177.300 0.203 0.000 1.237 253 P CA 0.077 63.228 63.100 0.085 0.000 0.793 253 P CB 0.186 31.898 31.700 0.021 0.000 0.977 254 F N -2.394 117.550 119.950 -0.009 0.000 2.662 254 F HA 0.795 5.325 4.527 0.005 0.000 0.312 254 F C -1.125 174.640 175.800 -0.059 0.000 1.113 254 F CA -0.881 57.098 58.000 -0.035 0.000 0.951 254 F CB 1.344 40.308 39.000 -0.060 0.000 1.344 254 F HN 0.209 nan 8.300 nan 0.000 0.462 255 T N 0.442 115.025 114.554 0.048 0.000 2.893 255 T HA 0.404 4.756 4.350 0.003 0.000 0.293 255 T C -0.515 174.222 174.700 0.062 0.000 1.027 255 T CA -0.214 61.865 62.100 -0.035 0.000 0.988 255 T CB 0.900 69.803 68.868 0.059 0.000 1.043 255 T HN 0.622 nan 8.240 nan 0.000 0.461 256 Y N 2.419 122.860 120.300 0.235 0.000 2.475 256 Y HA 0.325 4.877 4.550 0.002 0.000 0.289 256 Y C 0.794 176.729 175.900 0.058 0.000 1.121 256 Y CA 0.038 58.256 58.100 0.197 0.000 1.257 256 Y CB 0.159 38.773 38.460 0.256 0.000 1.026 256 Y HN 0.319 nan 8.280 nan 0.000 0.555 257 L N 0.210 121.509 121.223 0.128 0.000 2.350 257 L HA 0.370 4.711 4.340 0.003 0.000 0.275 257 L C 0.217 177.155 176.870 0.112 0.000 1.099 257 L CA -1.185 53.646 54.840 -0.015 0.000 0.808 257 L CB 0.964 42.897 42.059 -0.210 0.000 1.149 257 L HN -0.096 nan 8.230 nan 0.000 0.442 258 V N 0.708 120.674 119.914 0.087 0.000 3.113 258 V HA 0.502 4.623 4.120 0.003 0.000 0.316 258 V C 0.853 177.096 176.094 0.249 0.000 1.125 258 V CA -0.730 61.662 62.300 0.153 0.000 1.026 258 V CB 1.513 33.383 31.823 0.078 0.000 1.080 258 V HN 0.683 nan 8.190 nan 0.000 0.444 259 Q N 0.676 120.603 119.800 0.211 0.000 2.133 259 Q HA -0.253 4.088 4.340 0.003 0.000 0.208 259 Q C 1.918 178.048 176.000 0.217 0.000 0.991 259 Q CA 2.796 58.729 55.803 0.217 0.000 0.867 259 Q CB -0.539 28.249 28.738 0.083 0.000 0.911 259 Q HN 0.958 nan 8.270 nan 0.000 0.417 260 E N -1.066 119.218 120.200 0.140 0.000 2.160 260 E HA -0.172 4.179 4.350 0.003 0.000 0.195 260 E C 1.818 178.474 176.600 0.094 0.000 0.991 260 E CA 1.115 57.609 56.400 0.156 0.000 0.810 260 E CB -0.008 29.779 29.700 0.145 0.000 0.742 260 E HN 0.419 nan 8.360 nan 0.000 0.466 261 S N 0.005 115.692 115.700 -0.022 0.000 2.353 261 S HA -0.200 4.271 4.470 0.003 0.000 0.222 261 S C 1.678 176.096 174.600 -0.305 0.000 1.035 261 S CA 1.419 59.480 58.200 -0.230 0.000 1.025 261 S CB -0.548 62.431 63.200 -0.368 0.000 0.902 261 S HN 0.382 nan 8.310 nan 0.000 0.440 262 Y N 2.276 122.502 120.300 -0.123 0.000 2.207 262 Y HA -0.155 4.396 4.550 0.001 0.000 0.287 262 Y C 2.425 178.279 175.900 -0.075 0.000 1.156 262 Y CA 1.100 59.122 58.100 -0.129 0.000 1.182 262 Y CB -0.634 37.777 38.460 -0.081 0.000 0.979 262 Y HN 0.190 nan 8.280 nan 0.000 0.521 263 D N -0.320 120.182 120.400 0.170 0.000 2.104 263 D HA -0.171 4.471 4.640 0.003 0.000 0.194 263 D C 2.358 178.805 176.300 0.245 0.000 0.994 263 D CA 1.556 55.670 54.000 0.191 0.000 0.830 263 D CB -0.627 40.309 40.800 0.226 0.000 0.959 263 D HN 0.181 nan 8.370 nan 0.000 0.452 264 V N 1.172 121.199 119.914 0.189 0.000 2.343 264 V HA -0.269 3.853 4.120 0.003 0.000 0.247 264 V C 2.554 178.594 176.094 -0.090 0.000 1.051 264 V CA 1.462 63.763 62.300 0.002 0.000 1.036 264 V CB -0.483 31.163 31.823 -0.296 0.000 0.654 264 V HN 0.211 nan 8.190 nan 0.000 0.451 265 M N 0.060 119.476 119.600 -0.307 0.000 2.108 265 M HA -0.199 4.283 4.480 0.003 0.000 0.261 265 M C 2.427 178.724 176.300 -0.005 0.000 1.066 265 M CA 2.262 57.271 55.300 -0.484 0.000 1.107 265 M CB -0.715 31.365 32.600 -0.868 0.000 1.356 265 M HN 0.401 nan 8.290 nan 0.000 0.406 266 A N 0.702 123.548 122.820 0.044 0.000 1.883 266 A HA -0.149 4.173 4.320 0.003 0.000 0.217 266 A C 2.162 179.852 177.584 0.177 0.000 1.186 266 A CA 1.512 53.620 52.037 0.117 0.000 0.624 266 A CB -1.009 18.043 19.000 0.087 0.000 0.822 266 A HN 0.464 nan 8.150 nan 0.000 0.444 267 L N -0.329 120.992 121.223 0.163 0.000 2.046 267 L HA -0.167 4.174 4.340 0.003 0.000 0.208 267 L C 2.713 179.683 176.870 0.166 0.000 1.077 267 L CA 1.638 56.581 54.840 0.172 0.000 0.747 267 L CB -0.555 41.635 42.059 0.218 0.000 0.896 267 L HN 0.463 nan 8.230 nan 0.000 0.432 268 V N -1.612 118.408 119.914 0.177 0.000 2.515 268 V HA -0.315 3.807 4.120 0.003 0.000 0.250 268 V C 2.353 178.549 176.094 0.169 0.000 1.058 268 V CA 2.093 64.500 62.300 0.178 0.000 1.064 268 V CB -0.592 31.364 31.823 0.221 0.000 0.675 268 V HN 0.567 nan 8.190 nan 0.000 0.461 269 H N 0.660 119.810 119.070 0.134 0.000 2.319 269 H HA -0.159 4.397 4.556 0.001 0.000 0.299 269 H C 2.217 177.586 175.328 0.068 0.000 1.092 269 H CA 2.605 58.710 56.048 0.095 0.000 1.302 269 H CB -0.164 29.669 29.762 0.119 0.000 1.373 269 H HN 0.610 nan 8.280 nan 0.000 0.497 270 E N -0.687 119.591 120.200 0.129 0.000 2.077 270 E HA -0.178 4.173 4.350 0.003 0.000 0.193 270 E C 2.534 179.159 176.600 0.041 0.000 0.989 270 E CA 1.231 57.668 56.400 0.062 0.000 0.800 270 E CB -0.178 29.593 29.700 0.118 0.000 0.746 270 E HN 0.484 nan 8.360 nan 0.000 0.452 271 C N 0.485 119.838 119.300 0.089 0.000 2.398 271 C HA -0.160 4.302 4.460 0.003 0.000 0.276 271 C C 2.549 177.592 174.990 0.088 0.000 1.222 271 C CA 0.818 59.925 59.018 0.149 0.000 1.746 271 C CB -0.899 26.924 27.740 0.139 0.000 2.039 271 C HN 0.409 nan 8.230 nan 0.000 0.470 272 R N 0.342 120.824 120.500 -0.029 0.000 2.081 272 R HA -0.150 4.191 4.340 0.003 0.000 0.235 272 R C 2.104 178.332 176.300 -0.120 0.000 1.131 272 R CA 1.528 57.573 56.100 -0.091 0.000 0.960 272 R CB -0.392 29.809 30.300 -0.164 0.000 0.856 272 R HN 0.498 nan 8.270 nan 0.000 0.436 273 E N 0.620 120.717 120.200 -0.171 0.000 2.160 273 E HA -0.122 4.229 4.350 0.003 0.000 0.195 273 E C 1.403 177.937 176.600 -0.109 0.000 0.991 273 E CA 1.357 57.660 56.400 -0.161 0.000 0.810 273 E CB 0.008 29.592 29.700 -0.194 0.000 0.742 273 E HN 0.373 nan 8.360 nan 0.000 0.466 274 A N -1.068 121.700 122.820 -0.087 0.000 2.251 274 A HA 0.379 4.700 4.320 0.003 0.000 0.209 274 A C 1.553 178.917 177.584 -0.368 0.000 1.187 274 A CA 0.791 52.758 52.037 -0.115 0.000 0.823 274 A CB -0.418 18.616 19.000 0.055 0.000 0.846 274 A HN 0.357 nan 8.150 nan 0.000 0.486 275 G N -2.193 106.407 108.800 -0.333 0.000 2.141 275 G HA2 -0.244 3.717 3.960 0.003 0.000 0.231 275 G HA3 -0.244 3.717 3.960 0.003 0.000 0.231 275 G C -0.290 174.310 174.900 -0.500 0.000 0.984 275 G CA 0.197 45.045 45.100 -0.419 0.000 0.660 275 G HN 0.454 nan 8.290 nan 0.000 0.525 276 Y N 0.507 120.808 120.300 0.001 0.000 2.587 276 Y HA 0.500 5.052 4.550 0.003 0.000 0.328 276 Y C -2.235 173.674 175.900 0.016 0.000 0.980 276 Y CA -3.113 54.994 58.100 0.013 0.000 1.272 276 Y CB 1.467 39.932 38.460 0.008 0.000 1.094 276 Y HN -0.027 nan 8.280 nan 0.000 0.503 277 P HA 0.201 nan 4.420 nan 0.000 0.271 277 P C -0.698 176.767 177.300 0.274 0.000 1.226 277 P CA -0.012 63.216 63.100 0.213 0.000 0.765 277 P CB 0.485 32.457 31.700 0.452 0.000 0.835 278 C N 2.313 121.551 119.300 -0.103 0.000 3.307 278 C HA 0.720 5.181 4.460 0.003 0.000 0.333 278 C C -1.844 172.804 174.990 -0.569 0.000 1.291 278 C CA -1.079 57.938 59.018 -0.001 0.000 1.273 278 C CB 0.401 28.181 27.740 0.067 0.000 1.580 278 C HN 0.493 nan 8.230 nan 0.000 0.481 279 Y N 0.885 121.230 120.300 0.076 0.000 2.470 279 Y HA 0.657 5.207 4.550 0.001 0.000 0.341 279 Y C -0.142 175.732 175.900 -0.044 0.000 1.021 279 Y CA -0.753 57.290 58.100 -0.095 0.000 1.025 279 Y CB 1.428 39.765 38.460 -0.206 0.000 1.266 279 Y HN 0.841 nan 8.280 nan 0.000 0.448 280 F N -0.348 119.658 119.950 0.092 0.000 2.440 280 F HA 0.918 5.446 4.527 0.002 0.000 0.328 280 F C -0.150 175.651 175.800 0.002 0.000 1.070 280 F CA -0.945 57.060 58.000 0.008 0.000 1.011 280 F CB 1.587 40.562 39.000 -0.042 0.000 1.226 280 F HN 0.386 nan 8.300 nan 0.000 0.491 281 T N 2.065 116.757 114.554 0.230 0.000 2.868 281 T HA 0.706 5.057 4.350 0.003 0.000 0.306 281 T C -1.453 173.277 174.700 0.051 0.000 1.224 281 T CA -0.662 61.523 62.100 0.142 0.000 1.012 281 T CB 1.258 70.169 68.868 0.072 0.000 1.221 281 T HN 0.697 nan 8.240 nan 0.000 0.499 282 M N 2.887 122.516 119.600 0.048 0.000 2.484 282 M HA 0.558 5.039 4.480 0.003 0.000 0.289 282 M C -0.683 175.689 176.300 0.119 0.000 1.206 282 M CA -0.560 54.725 55.300 -0.025 0.000 0.892 282 M CB 2.447 34.882 32.600 -0.276 0.000 1.712 282 M HN 0.565 nan 8.290 nan 0.000 0.462 283 D N 0.417 120.831 120.400 0.024 0.000 2.577 283 D HA 0.574 5.216 4.640 0.003 0.000 0.248 283 D C -0.235 175.948 176.300 -0.195 0.000 1.181 283 D CA -0.443 53.530 54.000 -0.045 0.000 1.083 283 D CB 0.765 41.548 40.800 -0.028 0.000 1.198 283 D HN 0.625 nan 8.370 nan 0.000 0.626 284 A N 0.023 122.599 122.820 -0.407 0.000 3.074 284 A HA 0.541 4.862 4.320 0.003 0.000 0.251 284 A C 0.453 177.545 177.584 -0.819 0.000 1.695 284 A CA 0.541 51.919 52.037 -1.099 0.000 1.343 284 A CB -0.988 17.639 19.000 -0.623 0.000 1.078 284 A HN 0.482 nan 8.150 nan 0.000 0.644 285 G N -0.214 108.340 108.800 -0.410 0.000 2.349 285 G HA2 0.471 4.433 3.960 0.003 0.000 0.294 285 G HA3 0.471 4.433 3.960 0.003 0.000 0.294 285 G C -2.885 172.019 174.900 0.007 0.000 1.380 285 G CA -0.148 44.917 45.100 -0.059 0.000 0.811 285 G HN -0.094 nan 8.290 nan 0.000 0.519 286 P HA 0.123 nan 4.420 nan 0.000 0.251 286 P C 0.154 177.396 177.300 -0.096 0.000 1.223 286 P CA -0.136 62.940 63.100 -0.039 0.000 0.796 286 P CB 0.136 31.836 31.700 0.000 0.000 1.068 287 N N 0.525 119.181 118.700 -0.074 0.000 2.454 287 N HA 0.092 4.834 4.740 0.003 0.000 0.254 287 N C -0.268 175.162 175.510 -0.134 0.000 1.228 287 N CA 0.289 53.291 53.050 -0.079 0.000 0.900 287 N CB 0.377 38.858 38.487 -0.010 0.000 1.089 287 N HN -0.148 nan 8.380 nan 0.000 0.449 288 V N 2.382 122.195 119.914 -0.168 0.000 2.417 288 V HA 0.343 4.465 4.120 0.003 0.000 0.291 288 V C -0.004 175.969 176.094 -0.203 0.000 1.024 288 V CA -0.743 61.439 62.300 -0.197 0.000 0.861 288 V CB 1.458 33.127 31.823 -0.258 0.000 0.985 288 V HN 0.500 nan 8.190 nan 0.000 0.436 289 K N 4.898 125.156 120.400 -0.237 0.000 2.164 289 K HA 0.747 5.069 4.320 0.003 0.000 0.258 289 K C -0.974 175.539 176.600 -0.145 0.000 0.951 289 K CA -0.225 55.832 56.287 -0.382 0.000 0.844 289 K CB 1.925 34.051 32.500 -0.623 0.000 1.099 289 K HN 0.563 nan 8.250 nan 0.000 0.435 290 I N 3.414 123.916 120.570 -0.112 0.000 2.410 290 I HA 0.219 4.390 4.170 0.003 0.000 0.286 290 I C -1.066 175.092 176.117 0.069 0.000 1.009 290 I CA -1.125 60.193 61.300 0.030 0.000 1.111 290 I CB 1.335 39.365 38.000 0.051 0.000 1.262 290 I HN 0.299 nan 8.210 nan 0.000 0.443 291 L N 8.044 129.353 121.223 0.144 0.000 2.319 291 L HA 0.533 4.875 4.340 0.003 0.000 0.280 291 L C -0.467 176.654 176.870 0.418 0.000 1.099 291 L CA 0.313 55.299 54.840 0.242 0.000 0.828 291 L CB 1.195 43.406 42.059 0.254 0.000 1.150 291 L HN 0.476 nan 8.230 nan 0.000 0.442 292 V N 4.816 124.905 119.914 0.293 0.000 3.102 292 V HA 0.495 4.617 4.120 0.003 0.000 0.312 292 V C -0.508 175.455 176.094 -0.218 0.000 1.135 292 V CA -0.732 61.664 62.300 0.161 0.000 1.022 292 V CB 2.434 34.303 31.823 0.077 0.000 1.056 292 V HN 0.858 nan 8.190 nan 0.000 0.436 293 E N 2.412 122.297 120.200 -0.524 0.000 2.354 293 E HA 0.232 4.583 4.350 0.003 0.000 0.269 293 E C 0.496 176.979 176.600 -0.194 0.000 1.036 293 E CA -0.208 55.914 56.400 -0.465 0.000 0.876 293 E CB 1.136 30.552 29.700 -0.473 0.000 1.009 293 E HN 0.529 nan 8.360 nan 0.000 0.416 294 K N 2.441 122.759 120.400 -0.137 0.000 2.089 294 K HA -0.285 4.036 4.320 0.003 0.000 0.210 294 K C 1.813 178.378 176.600 -0.057 0.000 1.048 294 K CA 2.053 58.295 56.287 -0.074 0.000 0.926 294 K CB -0.132 32.335 32.500 -0.056 0.000 0.714 294 K HN 0.427 nan 8.250 nan 0.000 0.448 295 K N 0.185 120.551 120.400 -0.056 0.000 2.286 295 K HA -0.168 4.153 4.320 0.003 0.000 0.203 295 K C 0.881 177.470 176.600 -0.018 0.000 1.045 295 K CA 2.069 58.341 56.287 -0.025 0.000 0.935 295 K CB -0.152 32.343 32.500 -0.008 0.000 0.737 295 K HN 0.209 nan 8.250 nan 0.000 0.460 296 N N -0.042 118.637 118.700 -0.035 0.000 2.171 296 N HA 0.073 4.814 4.740 0.003 0.000 0.212 296 N C 0.880 176.338 175.510 -0.087 0.000 1.184 296 N CA -0.301 52.723 53.050 -0.045 0.000 0.888 296 N CB 0.432 38.943 38.487 0.039 0.000 1.038 296 N HN 0.162 nan 8.380 nan 0.000 0.517 297 K N 1.366 121.730 120.400 -0.060 0.000 2.034 297 K HA -0.285 4.037 4.320 0.003 0.000 0.214 297 K C 1.982 178.548 176.600 -0.057 0.000 1.051 297 K CA 1.670 57.931 56.287 -0.043 0.000 0.931 297 K CB 0.097 32.582 32.500 -0.025 0.000 0.715 297 K HN 0.013 nan 8.250 nan 0.000 0.446 298 Q N 0.663 120.424 119.800 -0.064 0.000 2.124 298 Q HA -0.175 4.166 4.340 0.003 0.000 0.202 298 Q C 1.961 177.891 176.000 -0.117 0.000 0.977 298 Q CA 1.748 57.511 55.803 -0.067 0.000 0.850 298 Q CB -0.101 28.607 28.738 -0.051 0.000 0.901 298 Q HN 0.310 nan 8.270 nan 0.000 0.429 299 Q N -0.454 119.220 119.800 -0.210 0.000 2.135 299 Q HA -0.103 4.238 4.340 0.003 0.000 0.204 299 Q C 1.744 177.539 176.000 -0.341 0.000 0.981 299 Q CA 1.228 56.792 55.803 -0.398 0.000 0.856 299 Q CB -0.265 27.959 28.738 -0.855 0.000 0.902 299 Q HN 0.373 nan 8.270 nan 0.000 0.425 300 I N -0.176 120.255 120.570 -0.232 0.000 2.286 300 I HA -0.165 4.007 4.170 0.003 0.000 0.245 300 I C 2.062 178.157 176.117 -0.037 0.000 1.104 300 I CA 0.853 62.093 61.300 -0.101 0.000 1.397 300 I CB -1.013 36.967 38.000 -0.034 0.000 1.072 300 I HN 0.188 nan 8.210 nan 0.000 0.417 301 I N 0.757 121.308 120.570 -0.031 0.000 2.163 301 I HA -0.318 3.853 4.170 0.003 0.000 0.243 301 I C 2.131 178.255 176.117 0.011 0.000 1.085 301 I CA 1.424 62.727 61.300 0.005 0.000 1.347 301 I CB -0.460 37.545 38.000 0.007 0.000 1.044 301 I HN 0.205 nan 8.210 nan 0.000 0.408 302 D N 0.805 121.192 120.400 -0.021 0.000 2.123 302 D HA -0.227 4.415 4.640 0.003 0.000 0.196 302 D C 2.076 178.383 176.300 0.012 0.000 0.992 302 D CA 1.303 55.297 54.000 -0.010 0.000 0.833 302 D CB -0.239 40.539 40.800 -0.037 0.000 0.954 302 D HN 0.153 nan 8.370 nan 0.000 0.455 303 K N 0.731 121.133 120.400 0.003 0.000 2.148 303 K HA -0.017 4.304 4.320 0.003 0.000 0.204 303 K C 2.133 178.788 176.600 0.091 0.000 1.050 303 K CA 0.611 56.923 56.287 0.042 0.000 0.942 303 K CB -0.355 32.173 32.500 0.045 0.000 0.724 303 K HN 0.116 nan 8.250 nan 0.000 0.446 304 L N 0.097 121.390 121.223 0.117 0.000 2.093 304 L HA -0.093 4.249 4.340 0.003 0.000 0.208 304 L C 2.101 179.129 176.870 0.263 0.000 1.085 304 L CA 0.830 55.813 54.840 0.238 0.000 0.755 304 L CB -0.328 41.830 42.059 0.166 0.000 0.904 304 L HN 0.148 nan 8.230 nan 0.000 0.435 305 L N -0.298 121.010 121.223 0.142 0.000 2.275 305 L HA -0.150 4.192 4.340 0.003 0.000 0.215 305 L C 2.683 179.585 176.870 0.054 0.000 1.119 305 L CA 1.423 56.325 54.840 0.103 0.000 0.790 305 L CB -0.812 41.286 42.059 0.065 0.000 0.919 305 L HN 0.444 nan 8.230 nan 0.000 0.443 306 T N -3.776 110.801 114.554 0.039 0.000 3.051 306 T HA -0.210 4.142 4.350 0.003 0.000 0.269 306 T C 1.648 176.309 174.700 -0.064 0.000 1.127 306 T CA 1.335 63.434 62.100 -0.002 0.000 1.107 306 T CB 0.126 68.998 68.868 0.006 0.000 0.898 306 T HN 0.275 nan 8.240 nan 0.000 0.517 307 Q N -1.294 118.438 119.800 -0.114 0.000 2.254 307 Q HA 0.447 4.789 4.340 0.003 0.000 0.259 307 Q C -0.801 174.799 176.000 -0.667 0.000 0.815 307 Q CA -0.104 55.458 55.803 -0.402 0.000 0.961 307 Q CB 0.929 29.342 28.738 -0.542 0.000 1.140 307 Q HN 0.554 nan 8.270 nan 0.000 0.502 308 F N 0.744 120.700 119.950 0.010 0.000 2.577 308 F HA 0.395 4.923 4.527 0.002 0.000 0.318 308 F C -0.128 175.678 175.800 0.011 0.000 1.065 308 F CA -1.406 56.600 58.000 0.009 0.000 0.929 308 F CB 1.270 40.277 39.000 0.011 0.000 1.237 308 F HN -0.199 nan 8.300 nan 0.000 0.468 309 D N 0.635 121.148 120.400 0.189 0.000 2.382 309 D HA -0.016 4.625 4.640 0.003 0.000 0.240 309 D C 0.834 177.200 176.300 0.111 0.000 1.146 309 D CA 0.255 54.321 54.000 0.110 0.000 0.897 309 D CB 0.653 41.503 40.800 0.083 0.000 1.197 309 D HN 0.637 nan 8.370 nan 0.000 0.432 310 N N 0.944 119.689 118.700 0.075 0.000 2.205 310 N HA -0.205 4.536 4.740 0.003 0.000 0.186 310 N C 1.286 176.830 175.510 0.056 0.000 1.015 310 N CA 0.887 53.975 53.050 0.063 0.000 0.862 310 N CB 0.096 38.610 38.487 0.045 0.000 0.986 310 N HN 0.378 nan 8.380 nan 0.000 0.429 311 N N 0.156 118.887 118.700 0.052 0.000 2.494 311 N HA -0.128 4.613 4.740 0.003 0.000 0.182 311 N C 0.945 176.480 175.510 0.041 0.000 1.076 311 N CA 0.960 54.034 53.050 0.041 0.000 0.908 311 N CB -0.300 38.205 38.487 0.031 0.000 0.967 311 N HN 0.416 nan 8.380 nan 0.000 0.449 312 Q N -0.359 119.475 119.800 0.057 0.000 2.451 312 Q HA 0.256 4.598 4.340 0.003 0.000 0.206 312 Q C -0.166 175.852 176.000 0.030 0.000 0.947 312 Q CA 0.351 56.181 55.803 0.044 0.000 0.937 312 Q CB 0.383 29.167 28.738 0.077 0.000 1.025 312 Q HN 0.453 nan 8.270 nan 0.000 0.511 313 I N 1.784 122.384 120.570 0.050 0.000 2.382 313 I HA 0.264 4.436 4.170 0.003 0.000 0.285 313 I C -0.812 175.357 176.117 0.086 0.000 1.007 313 I CA -0.560 60.777 61.300 0.062 0.000 1.142 313 I CB 1.220 39.256 38.000 0.061 0.000 1.289 313 I HN -0.073 nan 8.210 nan 0.000 0.453 314 I N 5.575 126.226 120.570 0.134 0.000 2.569 314 I HA 0.455 4.627 4.170 0.003 0.000 0.296 314 I C -0.514 175.757 176.117 0.255 0.000 1.028 314 I CA -0.515 60.886 61.300 0.168 0.000 1.082 314 I CB 1.905 39.995 38.000 0.150 0.000 1.264 314 I HN 0.573 nan 8.210 nan 0.000 0.429 315 D N 2.984 123.501 120.400 0.196 0.000 2.477 315 D HA 0.607 5.249 4.640 0.003 0.000 0.234 315 D C -1.082 175.283 176.300 0.108 0.000 1.048 315 D CA -0.471 53.652 54.000 0.206 0.000 0.959 315 D CB 2.757 43.626 40.800 0.116 0.000 1.408 315 D HN 0.377 nan 8.370 nan 0.000 0.496 316 S N -0.028 115.746 115.700 0.124 0.000 2.533 316 S HA 0.344 4.815 4.470 0.003 0.000 0.271 316 S C -1.565 173.045 174.600 0.017 0.000 1.143 316 S CA -0.700 57.488 58.200 -0.020 0.000 0.891 316 S CB 1.477 64.624 63.200 -0.089 0.000 1.105 316 S HN 0.410 nan 8.310 nan 0.000 0.468 317 D N 1.978 122.354 120.400 -0.040 0.000 2.398 317 D HA 0.358 4.999 4.640 0.003 0.000 0.247 317 D C 0.036 176.309 176.300 -0.045 0.000 1.227 317 D CA -0.239 53.738 54.000 -0.038 0.000 0.980 317 D CB 0.365 41.133 40.800 -0.052 0.000 1.106 317 D HN 0.415 nan 8.370 nan 0.000 0.493 318 I N 1.398 121.930 120.570 -0.064 0.000 2.325 318 I HA 0.250 4.421 4.170 0.003 0.000 0.291 318 I C 0.544 176.601 176.117 -0.100 0.000 1.019 318 I CA -0.717 60.528 61.300 -0.092 0.000 1.302 318 I CB 0.152 38.057 38.000 -0.159 0.000 1.401 318 I HN 0.280 nan 8.210 nan 0.000 0.485 319 I N 5.531 126.020 120.570 -0.135 0.000 2.416 319 I HA 0.242 4.413 4.170 0.003 0.000 0.288 319 I C 1.294 177.349 176.117 -0.104 0.000 1.051 319 I CA 0.021 61.217 61.300 -0.173 0.000 1.375 319 I CB 1.377 39.150 38.000 -0.378 0.000 1.407 319 I HN 0.752 nan 8.210 nan 0.000 0.516 320 A N 4.917 127.705 122.820 -0.053 0.000 2.072 320 A HA 0.060 4.381 4.320 0.003 0.000 0.216 320 A C 1.000 178.604 177.584 0.033 0.000 1.156 320 A CA 1.119 53.167 52.037 0.018 0.000 0.701 320 A CB -0.598 18.445 19.000 0.071 0.000 0.816 320 A HN 0.751 nan 8.150 nan 0.000 0.458 321 T N -3.457 111.094 114.554 -0.005 0.000 2.945 321 T HA 0.617 4.969 4.350 0.003 0.000 0.286 321 T C 0.667 175.373 174.700 0.009 0.000 1.025 321 T CA -0.218 61.891 62.100 0.014 0.000 1.039 321 T CB 1.599 70.465 68.868 -0.004 0.000 1.068 321 T HN 0.312 nan 8.240 nan 0.000 0.497 322 G N 0.225 109.048 108.800 0.038 0.000 2.531 322 G HA2 0.506 4.467 3.960 0.003 0.000 0.253 322 G HA3 0.506 4.467 3.960 0.003 0.000 0.253 322 G C -0.204 174.709 174.900 0.023 0.000 1.439 322 G CA -1.165 43.953 45.100 0.030 0.000 1.056 322 G HN 0.947 nan 8.290 nan 0.000 0.555 323 I N 0.354 120.921 120.570 -0.006 0.000 2.710 323 I HA 0.105 4.277 4.170 0.003 0.000 0.286 323 I C -0.060 176.059 176.117 0.004 0.000 1.181 323 I CA 0.243 61.547 61.300 0.008 0.000 1.430 323 I CB 0.469 38.449 38.000 -0.034 0.000 1.367 323 I HN 0.423 nan 8.210 nan 0.000 0.577 324 E N 7.181 127.387 120.200 0.009 0.000 2.183 324 E HA 0.334 4.685 4.350 0.003 0.000 0.271 324 E C -0.810 175.786 176.600 -0.006 0.000 0.919 324 E CA -0.899 55.498 56.400 -0.005 0.000 0.781 324 E CB 2.452 32.141 29.700 -0.019 0.000 1.140 324 E HN 0.485 nan 8.360 nan 0.000 0.402 325 I N 2.366 122.933 120.570 -0.004 0.000 2.365 325 I HA 0.271 4.443 4.170 0.003 0.000 0.291 325 I C -0.936 175.180 176.117 -0.003 0.000 1.004 325 I CA -0.098 61.204 61.300 0.002 0.000 1.311 325 I CB 0.467 38.471 38.000 0.007 0.000 1.401 325 I HN 0.460 nan 8.210 nan 0.000 0.491 326 I N 7.462 128.033 120.570 0.003 0.000 2.315 326 I HA 0.313 4.485 4.170 0.003 0.000 0.291 326 I C -0.040 176.081 176.117 0.008 0.000 1.006 326 I CA -0.524 60.775 61.300 -0.001 0.000 1.265 326 I CB 0.683 38.683 38.000 -0.001 0.000 1.387 326 I HN 0.648 nan 8.210 nan 0.000 0.475 1001 M N 3.281 122.712 119.600 -0.281 0.000 2.108 1001 M HA -0.174 4.308 4.480 0.003 0.000 0.257 1001 M C 0.899 177.248 176.300 0.082 0.000 1.071 1001 M CA 1.952 57.188 55.300 -0.107 0.000 1.093 1001 M CB -0.126 32.370 32.600 -0.173 0.000 1.345 1001 M HN 0.648 nan 8.290 nan 0.000 0.403 1002 L N -0.035 121.345 121.223 0.262 0.000 2.362 1002 L HA -0.089 4.252 4.340 0.003 0.000 0.219 1002 L C 1.270 178.234 176.870 0.156 0.000 1.134 1002 L CA 0.190 55.158 54.840 0.212 0.000 0.807 1002 L CB -0.632 41.559 42.059 0.219 0.000 0.927 1002 L HN 0.302 nan 8.230 nan 0.000 0.447 1003 E N 0.000 120.298 120.200 0.163 0.000 2.725 1003 E HA 0.000 4.352 4.350 0.003 0.000 0.291 1003 E CA 0.000 56.472 56.400 0.121 0.000 0.976 1003 E CB 0.000 29.766 29.700 0.110 0.000 0.812 1003 E HN 0.000 nan 8.360 nan 0.000 0.440