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 1b2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLTNKNVIF VAALGGIGLD TSRELVKRNL KNFVILDRVE NPTALAELKA DATA SEQUENCE INPKVNITFH TYDVTVPVAE SKKLLKKIFD QLKTVDILIN GAGILDDHQI DATA SEQUENCE ERTIAINFTG LVNTTTAILD FWDKRKGGPG GIIANICSVT GFNAIHQVPV DATA SEQUENCE YSASKAAVVS FTNSLAKLAP ITGVTAYSIN PGITRTPLVH TFNSWLDVEP DATA SEQUENCE RVAELLLSHP TQTSEQCGQN FVKAIEANKN GAIWKLDLGT LEAIEWTKHW DATA SEQUENCE DSHI 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 4.316 124.713 120.400 -0.004 0.000 2.347 2 D HA 0.380 5.020 4.640 -0.001 0.000 0.235 2 D C 0.379 176.674 176.300 -0.008 0.000 1.149 2 D CA -0.143 53.852 54.000 -0.010 0.000 0.850 2 D CB 0.851 41.646 40.800 -0.008 0.000 1.061 2 D HN 0.855 nan 8.370 nan 0.000 0.487 3 L N 2.396 123.609 121.223 -0.016 0.000 2.465 3 L HA 0.017 4.357 4.340 -0.001 0.000 0.224 3 L C 0.969 177.828 176.870 -0.019 0.000 1.145 3 L CA 0.425 55.254 54.840 -0.018 0.000 0.834 3 L CB -0.362 41.674 42.059 -0.038 0.000 0.944 3 L HN 0.380 nan 8.230 nan 0.000 0.451 4 T N 1.097 115.640 114.554 -0.018 0.000 2.866 4 T HA -0.102 4.248 4.350 -0.001 0.000 0.293 4 T C 0.967 175.664 174.700 -0.005 0.000 1.005 4 T CA 0.554 62.645 62.100 -0.014 0.000 1.162 4 T CB 0.139 69.000 68.868 -0.012 0.000 0.968 4 T HN 0.369 nan 8.240 nan 0.000 0.530 5 N N 0.998 119.697 118.700 -0.002 0.000 2.800 5 N HA -0.157 4.583 4.740 -0.001 0.000 0.250 5 N C -0.458 175.060 175.510 0.013 0.000 1.078 5 N CA 1.022 54.076 53.050 0.007 0.000 0.804 5 N CB -0.488 38.003 38.487 0.007 0.000 1.135 5 N HN 0.430 nan 8.380 nan 0.000 0.565 6 K N 0.334 120.742 120.400 0.013 0.000 2.090 6 K HA 0.387 4.706 4.320 -0.001 0.000 0.249 6 K C -0.043 176.580 176.600 0.039 0.000 0.995 6 K CA -0.493 55.809 56.287 0.025 0.000 0.914 6 K CB 0.438 32.953 32.500 0.025 0.000 1.057 6 K HN 0.141 nan 8.250 nan 0.000 0.462 7 N N 0.567 119.295 118.700 0.047 0.000 2.417 7 N HA 0.295 5.034 4.740 -0.001 0.000 0.274 7 N C -1.133 174.426 175.510 0.082 0.000 0.987 7 N CA -0.428 52.653 53.050 0.051 0.000 0.912 7 N CB 1.519 40.008 38.487 0.004 0.000 1.177 7 N HN 0.096 nan 8.380 nan 0.000 0.490 8 V N 3.505 123.502 119.914 0.139 0.000 2.487 8 V HA 0.493 4.612 4.120 -0.001 0.000 0.298 8 V C 0.163 176.369 176.094 0.187 0.000 1.028 8 V CA -0.736 61.678 62.300 0.190 0.000 0.860 8 V CB 1.797 33.774 31.823 0.256 0.000 0.991 8 V HN 0.483 nan 8.190 nan 0.000 0.427 9 I N 5.229 125.859 120.570 0.100 0.000 2.331 9 I HA 0.398 4.568 4.170 -0.001 0.000 0.292 9 I C -1.004 175.208 176.117 0.158 0.000 0.998 9 I CA -0.302 61.020 61.300 0.037 0.000 1.267 9 I CB 1.248 39.194 38.000 -0.089 0.000 1.386 9 I HN 0.464 nan 8.210 nan 0.000 0.476 10 F N 7.745 127.670 119.950 -0.041 0.000 2.434 10 F HA 0.432 4.959 4.527 -0.001 0.000 0.355 10 F C -0.472 175.321 175.800 -0.012 0.000 1.115 10 F CA -1.257 56.763 58.000 0.033 0.000 1.010 10 F CB 1.103 40.179 39.000 0.128 0.000 1.234 10 F HN -0.009 nan 8.300 nan 0.000 0.439 11 V N 6.648 126.830 119.914 0.446 0.000 2.470 11 V HA 0.460 4.580 4.120 -0.001 0.000 0.276 11 V C 0.779 177.068 176.094 0.326 0.000 1.040 11 V CA 0.355 62.837 62.300 0.303 0.000 1.008 11 V CB 0.487 32.489 31.823 0.298 0.000 0.990 11 V HN 1.127 nan 8.190 nan 0.000 0.477 12 A N 4.345 127.231 122.820 0.111 0.000 3.002 12 A HA -0.110 4.209 4.320 -0.001 0.000 0.272 12 A C 1.500 178.919 177.584 -0.275 0.000 1.421 12 A CA 0.739 52.791 52.037 0.026 0.000 0.766 12 A CB -1.683 17.403 19.000 0.144 0.000 1.034 12 A HN 1.818 nan 8.150 nan 0.000 0.541 13 A N -1.020 121.413 122.820 -0.645 0.000 2.168 13 A HA 0.364 4.684 4.320 -0.001 0.000 0.215 13 A C 1.532 178.828 177.584 -0.480 0.000 1.152 13 A CA 1.521 52.817 52.037 -1.236 0.000 0.716 13 A CB -0.253 18.132 19.000 -1.024 0.000 0.794 13 A HN 1.127 nan 8.150 nan 0.000 0.465 14 L N -0.996 120.099 121.223 -0.213 0.000 2.728 14 L HA 0.238 4.578 4.340 -0.001 0.000 0.238 14 L C 1.490 178.341 176.870 -0.031 0.000 1.143 14 L CA -0.191 54.598 54.840 -0.086 0.000 0.937 14 L CB -0.031 42.008 42.059 -0.033 0.000 1.225 14 L HN 0.377 nan 8.230 nan 0.000 0.507 15 G N -0.344 108.447 108.800 -0.015 0.000 2.516 15 G HA2 0.300 4.259 3.960 -0.001 0.000 0.276 15 G HA3 0.300 4.259 3.960 -0.001 0.000 0.276 15 G C 1.035 175.975 174.900 0.066 0.000 1.390 15 G CA 0.257 45.386 45.100 0.047 0.000 1.050 15 G HN 0.161 nan 8.290 nan 0.000 0.519 16 G N -0.738 108.126 108.800 0.107 0.000 2.414 16 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.215 16 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.215 16 G C 1.713 176.686 174.900 0.123 0.000 1.188 16 G CA 0.843 46.012 45.100 0.114 0.000 0.783 16 G HN 0.450 nan 8.290 nan 0.000 0.537 17 I N 1.247 121.913 120.570 0.160 0.000 2.252 17 I HA -0.054 4.116 4.170 -0.001 0.000 0.245 17 I C 3.076 179.322 176.117 0.215 0.000 1.102 17 I CA 0.868 62.292 61.300 0.206 0.000 1.385 17 I CB -0.418 37.741 38.000 0.265 0.000 1.064 17 I HN 0.265 nan 8.210 nan 0.000 0.414 18 G N 1.094 110.002 108.800 0.180 0.000 2.446 18 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.217 18 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.217 18 G C 1.624 176.525 174.900 0.002 0.000 1.168 18 G CA 0.627 45.772 45.100 0.075 0.000 0.771 18 G HN 0.241 nan 8.290 nan 0.000 0.551 19 L N 0.641 121.872 121.223 0.013 0.000 2.093 19 L HA 0.074 4.414 4.340 -0.001 0.000 0.208 19 L C 2.032 178.928 176.870 0.044 0.000 1.085 19 L CA 1.831 56.680 54.840 0.015 0.000 0.755 19 L CB -0.431 41.636 42.059 0.014 0.000 0.904 19 L HN 0.067 nan 8.230 nan 0.000 0.435 20 D N -1.254 119.183 120.400 0.061 0.000 2.178 20 D HA -0.129 4.511 4.640 -0.001 0.000 0.202 20 D C 1.949 178.278 176.300 0.048 0.000 0.974 20 D CA 1.569 55.603 54.000 0.057 0.000 0.841 20 D CB 0.135 40.977 40.800 0.071 0.000 0.953 20 D HN 0.365 nan 8.370 nan 0.000 0.478 21 T N 0.048 114.640 114.554 0.064 0.000 2.708 21 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 21 T C 2.174 176.869 174.700 -0.008 0.000 1.037 21 T CA 1.230 63.317 62.100 -0.021 0.000 1.146 21 T CB -0.214 68.559 68.868 -0.159 0.000 0.865 21 T HN 0.017 nan 8.240 nan 0.000 0.435 22 S N 0.995 116.751 115.700 0.094 0.000 2.382 22 S HA -0.065 4.405 4.470 -0.001 0.000 0.228 22 S C 2.182 176.760 174.600 -0.036 0.000 1.027 22 S CA 0.899 59.153 58.200 0.090 0.000 0.991 22 S CB -0.199 63.153 63.200 0.253 0.000 0.823 22 S HN 0.444 nan 8.310 nan 0.000 0.469 23 R N 1.035 121.534 120.500 -0.001 0.000 2.091 23 R HA -0.059 4.281 4.340 -0.001 0.000 0.238 23 R C 2.243 178.508 176.300 -0.057 0.000 1.136 23 R CA 1.214 57.302 56.100 -0.021 0.000 0.959 23 R CB -0.231 30.069 30.300 0.000 0.000 0.856 23 R HN 0.338 nan 8.270 nan 0.000 0.437 24 E N 0.802 120.965 120.200 -0.061 0.000 2.106 24 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 24 E C 2.160 178.682 176.600 -0.129 0.000 0.984 24 E CA 0.848 57.202 56.400 -0.077 0.000 0.806 24 E CB -0.128 29.537 29.700 -0.059 0.000 0.750 24 E HN 0.349 nan 8.360 nan 0.000 0.458 25 L N 0.824 121.927 121.223 -0.199 0.000 2.042 25 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 25 L C 2.651 179.334 176.870 -0.311 0.000 1.076 25 L CA 1.353 56.013 54.840 -0.299 0.000 0.749 25 L CB -0.709 41.053 42.059 -0.495 0.000 0.893 25 L HN 0.084 nan 8.230 nan 0.000 0.432 26 V N -3.212 116.517 119.914 -0.308 0.000 2.667 26 V HA -0.173 3.946 4.120 -0.001 0.000 0.252 26 V C 2.217 178.240 176.094 -0.118 0.000 1.065 26 V CA 1.217 63.387 62.300 -0.216 0.000 1.083 26 V CB -0.725 31.016 31.823 -0.137 0.000 0.692 26 V HN 0.373 nan 8.190 nan 0.000 0.468 27 K N 0.222 120.563 120.400 -0.099 0.000 2.211 27 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 27 K C 1.992 178.553 176.600 -0.065 0.000 1.047 27 K CA 1.155 57.403 56.287 -0.066 0.000 0.935 27 K CB -0.216 32.252 32.500 -0.053 0.000 0.728 27 K HN 0.335 nan 8.250 nan 0.000 0.452 28 R N 0.950 121.398 120.500 -0.088 0.000 2.319 28 R HA 0.021 4.360 4.340 -0.001 0.000 0.204 28 R C 0.063 176.325 176.300 -0.064 0.000 0.954 28 R CA 0.072 56.128 56.100 -0.074 0.000 1.066 28 R CB -1.069 29.180 30.300 -0.085 0.000 0.991 28 R HN 0.226 nan 8.270 nan 0.000 0.486 29 N N 0.503 119.165 118.700 -0.064 0.000 2.780 29 N HA -0.165 4.575 4.740 -0.001 0.000 0.247 29 N C -0.800 174.690 175.510 -0.034 0.000 1.076 29 N CA 0.241 53.267 53.050 -0.040 0.000 0.688 29 N CB -1.395 37.076 38.487 -0.027 0.000 0.957 29 N HN 0.236 nan 8.380 nan 0.000 0.551 30 L N 0.135 121.327 121.223 -0.050 0.000 2.499 30 L HA -0.062 4.277 4.340 -0.001 0.000 0.281 30 L C 1.968 178.844 176.870 0.010 0.000 1.234 30 L CA 0.503 55.330 54.840 -0.022 0.000 0.839 30 L CB 0.293 42.332 42.059 -0.034 0.000 1.104 30 L HN 0.315 nan 8.230 nan 0.000 0.500 31 K N 1.657 122.070 120.400 0.023 0.000 1.991 31 K HA -0.012 4.307 4.320 -0.001 0.000 0.207 31 K C 0.227 176.857 176.600 0.050 0.000 1.045 31 K CA 1.016 57.321 56.287 0.030 0.000 0.937 31 K CB 0.264 32.778 32.500 0.024 0.000 0.720 31 K HN 0.612 nan 8.250 nan 0.000 0.438 32 N N -0.114 118.627 118.700 0.068 0.000 2.296 32 N HA 0.140 4.880 4.740 -0.001 0.000 0.294 32 N C -1.865 173.762 175.510 0.194 0.000 1.033 32 N CA -0.458 52.650 53.050 0.096 0.000 0.839 32 N CB 1.647 40.162 38.487 0.046 0.000 1.395 32 N HN -0.010 nan 8.380 nan 0.000 0.479 33 F N 2.820 122.778 119.950 0.014 0.000 2.434 33 F HA 0.395 4.922 4.527 -0.001 0.000 0.355 33 F C -1.025 174.798 175.800 0.038 0.000 1.115 33 F CA -0.977 57.043 58.000 0.034 0.000 1.010 33 F CB 0.752 39.778 39.000 0.043 0.000 1.234 33 F HN 0.065 nan 8.300 nan 0.000 0.439 34 V N 7.938 127.770 119.914 -0.136 0.000 2.328 34 V HA 0.380 4.500 4.120 -0.001 0.000 0.278 34 V C 0.195 176.088 176.094 -0.334 0.000 1.021 34 V CA -0.599 61.587 62.300 -0.190 0.000 0.838 34 V CB 1.230 32.997 31.823 -0.093 0.000 0.999 34 V HN 0.545 nan 8.190 nan 0.000 0.447 35 I N 6.057 126.405 120.570 -0.370 0.000 2.321 35 I HA 0.368 4.537 4.170 -0.001 0.000 0.291 35 I C -0.833 175.079 176.117 -0.341 0.000 0.998 35 I CA -0.522 60.565 61.300 -0.355 0.000 1.227 35 I CB 1.552 39.391 38.000 -0.269 0.000 1.368 35 I HN 0.340 nan 8.210 nan 0.000 0.466 36 L N 6.841 127.912 121.223 -0.254 0.000 2.305 36 L HA 0.564 4.904 4.340 -0.001 0.000 0.284 36 L C -0.409 176.410 176.870 -0.084 0.000 1.013 36 L CA 0.098 54.783 54.840 -0.258 0.000 0.819 36 L CB 1.030 42.988 42.059 -0.168 0.000 1.227 36 L HN 0.484 nan 8.230 nan 0.000 0.417 37 D N 0.600 120.930 120.400 -0.116 0.000 2.599 37 D HA 0.284 4.923 4.640 -0.001 0.000 0.252 37 D C 0.381 176.777 176.300 0.160 0.000 1.232 37 D CA -0.582 53.484 54.000 0.111 0.000 0.819 37 D CB 2.271 43.203 40.800 0.220 0.000 1.401 37 D HN 0.348 nan 8.370 nan 0.000 0.429 38 R N 0.269 120.845 120.500 0.128 0.000 2.153 38 R HA 0.129 4.468 4.340 -0.001 0.000 0.218 38 R C 0.257 176.639 176.300 0.136 0.000 1.072 38 R CA 0.616 56.771 56.100 0.092 0.000 0.990 38 R CB 0.392 30.717 30.300 0.042 0.000 0.889 38 R HN 0.184 nan 8.270 nan 0.000 0.452 39 V N 0.763 120.781 119.914 0.173 0.000 2.925 39 V HA 0.287 4.407 4.120 -0.001 0.000 0.311 39 V C -1.206 174.952 176.094 0.107 0.000 1.104 39 V CA -0.917 61.458 62.300 0.125 0.000 0.954 39 V CB 2.179 34.035 31.823 0.055 0.000 1.022 39 V HN 0.172 nan 8.190 nan 0.000 0.427 40 E N 3.550 123.726 120.200 -0.039 0.000 2.374 40 E HA 0.292 4.641 4.350 -0.001 0.000 0.260 40 E C -0.660 175.764 176.600 -0.293 0.000 1.101 40 E CA -0.206 55.964 56.400 -0.384 0.000 0.907 40 E CB 0.655 30.143 29.700 -0.354 0.000 1.014 40 E HN 0.570 nan 8.360 nan 0.000 0.427 41 N N 2.330 120.782 118.700 -0.413 0.000 2.751 41 N HA 0.178 4.918 4.740 -0.001 0.000 0.234 41 N C -2.523 172.846 175.510 -0.235 0.000 1.403 41 N CA -1.551 51.359 53.050 -0.233 0.000 0.747 41 N CB 0.985 39.383 38.487 -0.150 0.000 1.326 41 N HN 0.112 nan 8.380 nan 0.000 0.532 42 P HA -0.062 nan 4.420 nan 0.000 0.219 42 P C 1.376 178.608 177.300 -0.114 0.000 1.150 42 P CA 1.375 64.368 63.100 -0.178 0.000 0.814 42 P CB 0.252 31.865 31.700 -0.145 0.000 0.787 43 T N -2.450 112.050 114.554 -0.090 0.000 2.746 43 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 43 T C 1.956 176.625 174.700 -0.051 0.000 1.039 43 T CA 1.263 63.327 62.100 -0.060 0.000 1.142 43 T CB -1.245 67.595 68.868 -0.047 0.000 0.866 43 T HN -0.015 nan 8.240 nan 0.000 0.444 44 A N 1.870 124.654 122.820 -0.060 0.000 1.902 44 A HA 0.120 4.439 4.320 -0.001 0.000 0.217 44 A C 2.483 180.050 177.584 -0.028 0.000 1.181 44 A CA 1.448 53.461 52.037 -0.040 0.000 0.623 44 A CB -0.980 17.992 19.000 -0.046 0.000 0.818 44 A HN 0.556 nan 8.150 nan 0.000 0.443 45 L N -0.944 120.245 121.223 -0.056 0.000 2.083 45 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 45 L C 3.052 179.916 176.870 -0.010 0.000 1.083 45 L CA 1.128 55.949 54.840 -0.032 0.000 0.752 45 L CB -0.552 41.462 42.059 -0.075 0.000 0.899 45 L HN 0.455 nan 8.230 nan 0.000 0.433 46 A N -0.420 122.384 122.820 -0.026 0.000 1.929 46 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 46 A C 2.272 179.854 177.584 -0.003 0.000 1.176 46 A CA 1.417 53.445 52.037 -0.015 0.000 0.628 46 A CB -0.412 18.573 19.000 -0.025 0.000 0.816 46 A HN 0.455 nan 8.150 nan 0.000 0.444 47 E N 0.128 120.325 120.200 -0.004 0.000 2.058 47 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 47 E C 1.908 178.517 176.600 0.015 0.000 0.997 47 E CA 1.317 57.718 56.400 0.002 0.000 0.801 47 E CB -0.238 29.463 29.700 0.001 0.000 0.746 47 E HN 0.627 nan 8.360 nan 0.000 0.450 48 L N 0.486 121.727 121.223 0.031 0.000 2.012 48 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 48 L C 2.751 179.649 176.870 0.047 0.000 1.073 48 L CA 1.454 56.327 54.840 0.054 0.000 0.748 48 L CB -0.416 41.713 42.059 0.117 0.000 0.891 48 L HN 0.087 nan 8.230 nan 0.000 0.431 49 K N 0.617 121.042 120.400 0.043 0.000 2.147 49 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 49 K C 1.931 178.542 176.600 0.018 0.000 1.049 49 K CA 1.424 57.732 56.287 0.035 0.000 0.936 49 K CB -0.231 32.285 32.500 0.027 0.000 0.722 49 K HN 0.242 nan 8.250 nan 0.000 0.446 50 A N 0.286 123.113 122.820 0.012 0.000 2.066 50 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 50 A C 2.081 179.666 177.584 0.003 0.000 1.157 50 A CA 1.148 53.188 52.037 0.005 0.000 0.670 50 A CB -0.527 18.474 19.000 0.001 0.000 0.804 50 A HN 0.341 nan 8.150 nan 0.000 0.453 51 I N -0.727 119.846 120.570 0.004 0.000 2.252 51 I HA -0.120 4.050 4.170 -0.001 0.000 0.245 51 I C 0.689 176.802 176.117 -0.006 0.000 1.102 51 I CA 1.001 62.299 61.300 -0.003 0.000 1.385 51 I CB -0.009 37.987 38.000 -0.006 0.000 1.064 51 I HN 0.351 nan 8.210 nan 0.000 0.414 52 N N -0.168 118.530 118.700 -0.002 0.000 2.701 52 N HA 0.181 4.920 4.740 -0.001 0.000 0.258 52 N C -2.271 173.242 175.510 0.005 0.000 1.262 52 N CA -1.580 51.468 53.050 -0.004 0.000 0.780 52 N CB 1.206 39.683 38.487 -0.016 0.000 1.380 52 N HN -0.246 nan 8.380 nan 0.000 0.548 53 P HA -0.063 nan 4.420 nan 0.000 0.223 53 P C 0.700 178.007 177.300 0.012 0.000 1.144 53 P CA 1.095 64.201 63.100 0.010 0.000 0.783 53 P CB 0.382 32.086 31.700 0.006 0.000 0.771 54 K N -0.899 119.507 120.400 0.009 0.000 2.283 54 K HA 0.008 4.328 4.320 -0.001 0.000 0.202 54 K C 0.502 177.113 176.600 0.017 0.000 1.048 54 K CA 0.502 56.794 56.287 0.010 0.000 0.948 54 K CB -0.288 32.215 32.500 0.004 0.000 0.742 54 K HN 0.062 nan 8.250 nan 0.000 0.458 55 V N 2.704 122.631 119.914 0.022 0.000 2.614 55 V HA -0.006 4.114 4.120 -0.001 0.000 0.291 55 V C 0.056 176.185 176.094 0.058 0.000 1.049 55 V CA -0.644 61.680 62.300 0.041 0.000 1.038 55 V CB 0.941 32.791 31.823 0.045 0.000 0.980 55 V HN 0.194 nan 8.190 nan 0.000 0.481 56 N N 4.754 123.492 118.700 0.064 0.000 2.406 56 N HA 0.347 5.086 4.740 -0.001 0.000 0.251 56 N C -0.793 174.770 175.510 0.089 0.000 1.069 56 N CA -0.104 52.982 53.050 0.060 0.000 0.947 56 N CB 0.338 38.850 38.487 0.042 0.000 1.111 56 N HN 0.594 nan 8.380 nan 0.000 0.497 57 I N 2.609 123.228 120.570 0.082 0.000 2.354 57 I HA 0.297 4.467 4.170 -0.001 0.000 0.292 57 I C 0.232 176.365 176.117 0.026 0.000 0.989 57 I CA -0.603 60.751 61.300 0.090 0.000 1.188 57 I CB 1.427 39.497 38.000 0.117 0.000 1.342 57 I HN 0.494 nan 8.210 nan 0.000 0.457 58 T N 2.596 117.142 114.554 -0.013 0.000 2.916 58 T HA 0.645 4.995 4.350 -0.001 0.000 0.292 58 T C -0.910 173.750 174.700 -0.066 0.000 1.055 58 T CA -0.764 61.303 62.100 -0.054 0.000 1.009 58 T CB 2.369 71.192 68.868 -0.075 0.000 1.118 58 T HN 0.305 nan 8.240 nan 0.000 0.497 59 F N 1.502 121.277 119.950 -0.292 0.000 2.540 59 F HA 0.597 5.124 4.527 -0.000 0.000 0.317 59 F C -0.801 174.723 175.800 -0.460 0.000 1.104 59 F CA -0.654 57.184 58.000 -0.271 0.000 0.913 59 F CB 1.647 40.539 39.000 -0.180 0.000 1.170 59 F HN 0.713 nan 8.300 nan 0.000 0.450 60 H N 3.182 121.684 119.070 -0.947 0.000 2.667 60 H HA 0.243 4.799 4.556 -0.000 0.000 0.353 60 H C -0.635 174.138 175.328 -0.925 0.000 1.072 60 H CA -0.834 54.825 56.048 -0.649 0.000 1.214 60 H CB 2.047 31.581 29.762 -0.380 0.000 1.600 60 H HN 0.497 nan 8.280 nan 0.000 0.527 61 T N 3.049 117.464 114.554 -0.231 0.000 2.888 61 T HA 0.083 4.433 4.350 -0.001 0.000 0.301 61 T C -0.573 174.170 174.700 0.071 0.000 1.001 61 T CA 0.527 62.624 62.100 -0.006 0.000 1.147 61 T CB -0.190 68.777 68.868 0.166 0.000 0.931 61 T HN 0.381 nan 8.240 nan 0.000 0.541 62 Y N 2.397 122.642 120.300 -0.092 0.000 2.399 62 Y HA 0.351 4.900 4.550 -0.001 0.000 0.327 62 Y C -1.677 174.206 175.900 -0.028 0.000 1.111 62 Y CA -1.673 56.383 58.100 -0.072 0.000 1.047 62 Y CB 1.577 39.969 38.460 -0.114 0.000 1.259 62 Y HN 0.554 nan 8.280 nan 0.000 0.434 63 D N 4.693 124.859 120.400 -0.390 0.000 2.425 63 D HA 0.250 4.890 4.640 -0.001 0.000 0.240 63 D C 0.853 176.751 176.300 -0.670 0.000 1.080 63 D CA -0.228 53.539 54.000 -0.389 0.000 0.836 63 D CB 1.988 42.682 40.800 -0.177 0.000 1.125 63 D HN 0.512 nan 8.370 nan 0.000 0.525 64 V N 2.097 121.656 119.914 -0.593 0.000 3.383 64 V HA -0.074 4.045 4.120 -0.001 0.000 0.272 64 V C 1.540 177.474 176.094 -0.267 0.000 1.181 64 V CA 1.803 63.800 62.300 -0.504 0.000 1.171 64 V CB -1.410 30.276 31.823 -0.229 0.000 0.800 64 V HN 0.660 nan 8.190 nan 0.000 0.515 65 T N -0.856 113.571 114.554 -0.212 0.000 3.129 65 T HA 0.233 4.582 4.350 -0.001 0.000 0.251 65 T C 0.646 175.279 174.700 -0.111 0.000 1.117 65 T CA 0.429 62.451 62.100 -0.130 0.000 1.034 65 T CB -0.608 68.206 68.868 -0.090 0.000 0.968 65 T HN 0.831 nan 8.240 nan 0.000 0.526 66 V N -0.756 119.079 119.914 -0.133 0.000 3.185 66 V HA 0.496 4.616 4.120 -0.001 0.000 0.305 66 V C -2.498 173.569 176.094 -0.044 0.000 1.090 66 V CA -2.309 59.948 62.300 -0.071 0.000 1.107 66 V CB -0.275 31.519 31.823 -0.048 0.000 1.061 66 V HN 0.032 nan 8.190 nan 0.000 0.480 67 P HA 0.140 nan 4.420 nan 0.000 0.269 67 P C 0.832 178.133 177.300 0.002 0.000 1.215 67 P CA -0.072 63.017 63.100 -0.018 0.000 0.780 67 P CB 0.854 32.545 31.700 -0.015 0.000 0.898 68 V N 2.304 122.215 119.914 -0.004 0.000 2.392 68 V HA -0.299 3.821 4.120 -0.001 0.000 0.249 68 V C 2.015 178.123 176.094 0.023 0.000 1.059 68 V CA 2.728 65.036 62.300 0.013 0.000 1.051 68 V CB -1.313 30.508 31.823 -0.004 0.000 0.658 68 V HN 0.679 nan 8.190 nan 0.000 0.455 69 A N -0.914 121.912 122.820 0.011 0.000 1.933 69 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 69 A C 2.202 179.803 177.584 0.027 0.000 1.175 69 A CA 2.037 54.081 52.037 0.011 0.000 0.628 69 A CB -0.564 18.436 19.000 0.001 0.000 0.814 69 A HN 0.725 nan 8.150 nan 0.000 0.444 70 E N -0.309 119.912 120.200 0.035 0.000 2.107 70 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 70 E C 2.119 178.766 176.600 0.079 0.000 0.982 70 E CA 1.078 57.508 56.400 0.050 0.000 0.809 70 E CB -0.027 29.703 29.700 0.050 0.000 0.756 70 E HN 0.564 nan 8.360 nan 0.000 0.459 71 S N 0.634 116.401 115.700 0.112 0.000 2.368 71 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 71 S C 1.726 176.350 174.600 0.041 0.000 1.030 71 S CA 1.129 59.405 58.200 0.127 0.000 0.999 71 S CB -0.112 63.197 63.200 0.182 0.000 0.844 71 S HN 0.225 nan 8.310 nan 0.000 0.459 72 K N 1.159 121.603 120.400 0.073 0.000 2.063 72 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 72 K C 2.233 178.909 176.600 0.126 0.000 1.048 72 K CA 1.195 57.564 56.287 0.137 0.000 0.928 72 K CB -0.136 32.412 32.500 0.080 0.000 0.713 72 K HN 0.229 nan 8.250 nan 0.000 0.442 73 K N 0.990 121.425 120.400 0.058 0.000 2.057 73 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 73 K C 2.133 178.723 176.600 -0.017 0.000 1.049 73 K CA 0.973 57.281 56.287 0.035 0.000 0.931 73 K CB -0.070 32.443 32.500 0.022 0.000 0.714 73 K HN -0.001 nan 8.250 nan 0.000 0.440 74 L N 1.423 122.605 121.223 -0.069 0.000 2.027 74 L HA -0.095 4.245 4.340 -0.001 0.000 0.206 74 L C 1.876 178.580 176.870 -0.276 0.000 1.074 74 L CA 1.509 56.232 54.840 -0.194 0.000 0.745 74 L CB -0.427 41.483 42.059 -0.249 0.000 0.898 74 L HN 0.221 nan 8.230 nan 0.000 0.433 75 L N -0.293 120.775 121.223 -0.259 0.000 2.079 75 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 75 L C 2.658 179.297 176.870 -0.384 0.000 1.081 75 L CA 1.764 56.385 54.840 -0.366 0.000 0.752 75 L CB -0.692 41.109 42.059 -0.429 0.000 0.896 75 L HN 0.367 nan 8.230 nan 0.000 0.433 76 K N 0.857 121.173 120.400 -0.141 0.000 2.063 76 K HA -0.262 4.058 4.320 -0.001 0.000 0.208 76 K C 2.245 178.844 176.600 -0.001 0.000 1.048 76 K CA 1.650 57.970 56.287 0.056 0.000 0.928 76 K CB -0.018 32.609 32.500 0.212 0.000 0.713 76 K HN 0.128 nan 8.250 nan 0.000 0.442 77 K N 0.656 121.015 120.400 -0.068 0.000 2.057 77 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 77 K C 1.996 178.532 176.600 -0.107 0.000 1.049 77 K CA 1.512 57.755 56.287 -0.074 0.000 0.931 77 K CB -0.080 32.355 32.500 -0.108 0.000 0.714 77 K HN 0.172 nan 8.250 nan 0.000 0.440 78 I N 0.122 120.561 120.570 -0.217 0.000 2.202 78 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 78 I C 1.888 177.871 176.117 -0.224 0.000 1.091 78 I CA 1.093 62.241 61.300 -0.253 0.000 1.368 78 I CB -0.239 37.524 38.000 -0.396 0.000 1.058 78 I HN 0.077 nan 8.210 nan 0.000 0.410 79 F N 1.158 120.934 119.950 -0.290 0.000 2.216 79 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 79 F C 2.244 178.002 175.800 -0.070 0.000 1.085 79 F CA 1.899 59.778 58.000 -0.201 0.000 1.326 79 F CB -0.412 38.403 39.000 -0.308 0.000 1.027 79 F HN 0.177 nan 8.300 nan 0.000 0.497 80 D N -0.511 119.953 120.400 0.107 0.000 2.224 80 D HA -0.139 4.501 4.640 -0.001 0.000 0.205 80 D C 1.897 178.223 176.300 0.043 0.000 0.965 80 D CA 1.256 55.307 54.000 0.085 0.000 0.852 80 D CB -0.070 40.774 40.800 0.072 0.000 0.947 80 D HN 0.337 nan 8.370 nan 0.000 0.494 81 Q N -0.824 118.982 119.800 0.009 0.000 2.033 81 Q HA -0.008 4.331 4.340 -0.001 0.000 0.196 81 Q C 1.843 177.837 176.000 -0.010 0.000 0.970 81 Q CA 0.803 56.606 55.803 0.001 0.000 0.828 81 Q CB 0.116 28.852 28.738 -0.002 0.000 0.895 81 Q HN 0.267 nan 8.270 nan 0.000 0.440 82 L N -0.163 121.029 121.223 -0.053 0.000 2.307 82 L HA -0.003 4.337 4.340 -0.001 0.000 0.211 82 L C 0.752 177.607 176.870 -0.024 0.000 1.099 82 L CA 0.958 55.759 54.840 -0.065 0.000 0.816 82 L CB 0.158 42.125 42.059 -0.154 0.000 0.952 82 L HN 0.075 nan 8.230 nan 0.000 0.455 83 K N -1.569 118.840 120.400 0.014 0.000 4.998 83 K HA -0.193 4.127 4.320 -0.001 0.000 0.444 83 K C 0.746 177.441 176.600 0.159 0.000 0.393 83 K CA 2.007 58.355 56.287 0.102 0.000 1.908 83 K CB -2.444 30.107 32.500 0.085 0.000 0.757 83 K HN 0.511 nan 8.250 nan 0.000 0.588 84 T N -0.860 113.731 114.554 0.061 0.000 2.887 84 T HA 0.739 5.088 4.350 -0.001 0.000 0.288 84 T C -0.142 174.524 174.700 -0.057 0.000 1.021 84 T CA -0.759 61.407 62.100 0.110 0.000 1.000 84 T CB 2.797 71.736 68.868 0.118 0.000 1.034 84 T HN -0.024 nan 8.240 nan 0.000 0.467 85 V N 2.435 122.373 119.914 0.041 0.000 2.487 85 V HA 0.357 4.477 4.120 -0.001 0.000 0.298 85 V C 0.110 176.424 176.094 0.367 0.000 1.028 85 V CA -0.656 61.677 62.300 0.055 0.000 0.860 85 V CB 1.856 33.522 31.823 -0.261 0.000 0.991 85 V HN 1.033 nan 8.190 nan 0.000 0.427 86 D N 3.283 123.809 120.400 0.209 0.000 2.262 86 D HA 0.246 4.885 4.640 -0.001 0.000 0.212 86 D C 0.215 176.603 176.300 0.146 0.000 0.964 86 D CA 1.316 55.388 54.000 0.119 0.000 0.875 86 D CB 1.096 41.932 40.800 0.060 0.000 0.996 86 D HN 0.390 nan 8.370 nan 0.000 0.497 87 I N 1.164 121.893 120.570 0.266 0.000 2.607 87 I HA 0.187 4.356 4.170 -0.001 0.000 0.290 87 I C -1.346 174.958 176.117 0.311 0.000 1.129 87 I CA -0.953 60.506 61.300 0.265 0.000 1.042 87 I CB 3.020 41.111 38.000 0.152 0.000 1.242 87 I HN -0.211 nan 8.210 nan 0.000 0.421 88 L N 7.609 129.046 121.223 0.357 0.000 2.296 88 L HA 0.638 4.977 4.340 -0.001 0.000 0.286 88 L C -1.014 175.915 176.870 0.100 0.000 1.023 88 L CA -0.010 54.936 54.840 0.176 0.000 0.812 88 L CB 1.159 43.292 42.059 0.123 0.000 1.223 88 L HN 0.406 nan 8.230 nan 0.000 0.421 89 I N 5.260 125.854 120.570 0.040 0.000 2.355 89 I HA 0.357 4.527 4.170 -0.001 0.000 0.288 89 I C -0.459 175.708 176.117 0.084 0.000 0.999 89 I CA -0.504 60.766 61.300 -0.049 0.000 1.163 89 I CB 1.078 38.785 38.000 -0.489 0.000 1.316 89 I HN 0.554 nan 8.210 nan 0.000 0.454 90 N N 5.475 124.248 118.700 0.122 0.000 2.485 90 N HA 0.285 5.025 4.740 -0.001 0.000 0.243 90 N C 0.581 176.228 175.510 0.228 0.000 0.987 90 N CA -0.031 53.131 53.050 0.185 0.000 0.940 90 N CB 2.008 40.586 38.487 0.151 0.000 1.122 90 N HN 0.878 nan 8.380 nan 0.000 0.509 91 G N 0.013 109.015 108.800 0.336 0.000 3.596 91 G HA2 0.262 4.222 3.960 -0.001 0.000 0.274 91 G HA3 0.262 4.222 3.960 -0.001 0.000 0.274 91 G C 0.387 175.446 174.900 0.265 0.000 1.007 91 G CA -0.136 45.191 45.100 0.379 0.000 0.825 91 G HN 0.592 nan 8.290 nan 0.000 0.508 92 A N 0.180 123.116 122.820 0.194 0.000 2.440 92 A HA 0.735 5.055 4.320 -0.001 0.000 0.251 92 A C 0.571 178.220 177.584 0.108 0.000 1.089 92 A CA 0.474 52.590 52.037 0.133 0.000 0.779 92 A CB 0.579 19.630 19.000 0.086 0.000 1.022 92 A HN 1.079 nan 8.150 nan 0.000 0.492 93 G N 0.502 109.365 108.800 0.104 0.000 2.702 93 G HA2 0.573 4.533 3.960 -0.001 0.000 0.296 93 G HA3 0.573 4.533 3.960 -0.001 0.000 0.296 93 G C -0.883 174.081 174.900 0.106 0.000 1.463 93 G CA -0.150 45.012 45.100 0.104 0.000 0.890 93 G HN 1.444 nan 8.290 nan 0.000 0.534 94 I N -1.387 119.252 120.570 0.115 0.000 2.892 94 I HA 0.890 5.059 4.170 -0.001 0.000 0.306 94 I C -1.344 174.848 176.117 0.125 0.000 1.078 94 I CA -1.498 59.859 61.300 0.095 0.000 1.032 94 I CB 2.687 40.730 38.000 0.073 0.000 1.229 94 I HN 0.507 nan 8.210 nan 0.000 0.435 95 L N 3.665 124.867 121.223 -0.036 0.000 2.415 95 L HA 0.605 4.944 4.340 -0.001 0.000 0.268 95 L C -1.882 174.902 176.870 -0.144 0.000 0.984 95 L CA 0.091 54.796 54.840 -0.224 0.000 0.853 95 L CB 1.016 42.549 42.059 -0.876 0.000 1.215 95 L HN 0.795 nan 8.230 nan 0.000 0.419 96 D N 2.849 123.225 120.400 -0.039 0.000 2.296 96 D HA 0.113 4.752 4.640 -0.001 0.000 0.224 96 D C -0.501 175.835 176.300 0.060 0.000 1.324 96 D CA -0.252 53.744 54.000 -0.006 0.000 0.940 96 D CB 1.254 42.073 40.800 0.032 0.000 1.492 96 D HN 0.451 nan 8.370 nan 0.000 0.531 97 D N 0.436 120.877 120.400 0.068 0.000 2.336 97 D HA 0.066 4.706 4.640 -0.001 0.000 0.229 97 D C 1.271 177.783 176.300 0.353 0.000 1.061 97 D CA 0.392 54.518 54.000 0.210 0.000 0.875 97 D CB 0.083 41.036 40.800 0.255 0.000 0.904 97 D HN 0.579 nan 8.370 nan 0.000 0.525 98 H N -0.577 118.569 119.070 0.127 0.000 2.548 98 H HA 0.162 4.718 4.556 -0.001 0.000 0.268 98 H C 0.354 175.736 175.328 0.090 0.000 0.975 98 H CA 0.275 56.382 56.048 0.098 0.000 1.195 98 H CB 0.569 30.371 29.762 0.066 0.000 1.397 98 H HN 0.051 nan 8.280 nan 0.000 0.572 99 Q N 1.156 121.082 119.800 0.211 0.000 2.706 99 Q HA 0.169 4.508 4.340 -0.001 0.000 0.250 99 Q C 0.557 176.631 176.000 0.123 0.000 1.120 99 Q CA -0.275 55.611 55.803 0.138 0.000 0.972 99 Q CB 1.144 29.945 28.738 0.105 0.000 1.173 99 Q HN 0.465 nan 8.270 nan 0.000 0.522 100 I N 0.232 120.882 120.570 0.133 0.000 2.163 100 I HA -0.292 3.878 4.170 -0.001 0.000 0.240 100 I C 1.687 177.850 176.117 0.076 0.000 1.081 100 I CA 1.306 62.677 61.300 0.119 0.000 1.353 100 I CB 0.218 38.303 38.000 0.142 0.000 1.054 100 I HN 0.464 nan 8.210 nan 0.000 0.407 101 E N 0.423 120.660 120.200 0.062 0.000 2.077 101 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 101 E C 2.239 178.856 176.600 0.028 0.000 0.989 101 E CA 1.237 57.659 56.400 0.037 0.000 0.800 101 E CB -0.138 29.578 29.700 0.027 0.000 0.746 101 E HN 0.223 nan 8.360 nan 0.000 0.452 102 R N -0.295 120.227 120.500 0.037 0.000 2.090 102 R HA -0.057 4.283 4.340 -0.001 0.000 0.228 102 R C 2.060 178.381 176.300 0.034 0.000 1.110 102 R CA 1.595 57.712 56.100 0.028 0.000 0.973 102 R CB -0.233 30.088 30.300 0.034 0.000 0.869 102 R HN 0.107 nan 8.270 nan 0.000 0.440 103 T N 0.982 115.568 114.554 0.053 0.000 2.652 103 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 103 T C 1.709 176.433 174.700 0.040 0.000 1.039 103 T CA 1.778 63.912 62.100 0.057 0.000 1.153 103 T CB -0.149 68.765 68.868 0.076 0.000 0.863 103 T HN 0.196 nan 8.240 nan 0.000 0.428 104 I N 1.087 121.682 120.570 0.042 0.000 2.315 104 I HA -0.144 4.026 4.170 -0.001 0.000 0.248 104 I C 2.874 179.005 176.117 0.024 0.000 1.117 104 I CA 0.973 62.310 61.300 0.061 0.000 1.404 104 I CB -0.455 37.583 38.000 0.062 0.000 1.071 104 I HN 0.194 nan 8.210 nan 0.000 0.419 105 A N 0.918 123.732 122.820 -0.010 0.000 1.933 105 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 105 A C 2.277 179.835 177.584 -0.043 0.000 1.175 105 A CA 1.483 53.491 52.037 -0.048 0.000 0.628 105 A CB -0.597 18.377 19.000 -0.042 0.000 0.814 105 A HN 0.378 nan 8.150 nan 0.000 0.444 106 I N -0.651 119.911 120.570 -0.013 0.000 2.339 106 I HA -0.125 4.045 4.170 -0.001 0.000 0.245 106 I C 1.849 177.972 176.117 0.009 0.000 1.096 106 I CA 0.882 62.176 61.300 -0.011 0.000 1.408 106 I CB -0.282 37.722 38.000 0.007 0.000 1.092 106 I HN 0.222 nan 8.210 nan 0.000 0.423 107 N N 0.062 118.776 118.700 0.023 0.000 2.354 107 N HA -0.101 4.638 4.740 -0.001 0.000 0.179 107 N C 1.294 176.847 175.510 0.072 0.000 1.021 107 N CA 1.146 54.204 53.050 0.013 0.000 0.887 107 N CB 0.042 38.491 38.487 -0.063 0.000 0.974 107 N HN 0.257 nan 8.380 nan 0.000 0.437 108 F N 0.559 120.440 119.950 -0.115 0.000 2.362 108 F HA 0.210 4.737 4.527 -0.001 0.000 0.264 108 F C 1.916 177.611 175.800 -0.174 0.000 0.905 108 F CA 0.675 58.586 58.000 -0.148 0.000 1.142 108 F CB -0.664 38.252 39.000 -0.139 0.000 1.250 108 F HN -0.186 nan 8.300 nan 0.000 0.771 109 T N 0.689 115.068 114.554 -0.293 0.000 2.665 109 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 109 T C 2.089 176.649 174.700 -0.233 0.000 1.035 109 T CA 1.793 63.642 62.100 -0.417 0.000 1.151 109 T CB -1.228 67.447 68.868 -0.322 0.000 0.862 109 T HN 0.428 nan 8.240 nan 0.000 0.438 110 G N 0.971 109.694 108.800 -0.128 0.000 2.408 110 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.217 110 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.217 110 G C 1.530 176.405 174.900 -0.042 0.000 1.150 110 G CA 0.580 45.629 45.100 -0.086 0.000 0.776 110 G HN 0.485 nan 8.290 nan 0.000 0.542 111 L N 0.490 121.699 121.223 -0.024 0.000 2.056 111 L HA -0.028 4.312 4.340 -0.001 0.000 0.207 111 L C 2.858 179.704 176.870 -0.040 0.000 1.078 111 L CA 0.919 55.771 54.840 0.020 0.000 0.749 111 L CB -0.137 41.956 42.059 0.057 0.000 0.901 111 L HN 0.095 nan 8.230 nan 0.000 0.433 112 V N 0.453 120.224 119.914 -0.237 0.000 2.343 112 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 112 V C 2.259 178.269 176.094 -0.141 0.000 1.051 112 V CA 1.925 63.966 62.300 -0.433 0.000 1.036 112 V CB -0.836 30.569 31.823 -0.697 0.000 0.654 112 V HN 0.523 nan 8.190 nan 0.000 0.451 113 N N -0.004 118.631 118.700 -0.109 0.000 2.171 113 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 113 N C 1.938 177.470 175.510 0.037 0.000 1.021 113 N CA 1.822 54.850 53.050 -0.037 0.000 0.854 113 N CB -0.556 37.901 38.487 -0.051 0.000 0.994 113 N HN 0.446 nan 8.380 nan 0.000 0.426 114 T N 0.240 114.836 114.554 0.071 0.000 2.746 114 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 114 T C 1.883 176.633 174.700 0.084 0.000 1.039 114 T CA 1.526 63.694 62.100 0.113 0.000 1.142 114 T CB -0.532 68.437 68.868 0.168 0.000 0.866 114 T HN 0.277 nan 8.240 nan 0.000 0.444 115 T N 1.903 116.528 114.554 0.119 0.000 2.684 115 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 115 T C 2.302 177.090 174.700 0.146 0.000 1.036 115 T CA 1.732 63.934 62.100 0.171 0.000 1.148 115 T CB -0.739 68.332 68.868 0.338 0.000 0.863 115 T HN 0.400 nan 8.240 nan 0.000 0.436 116 T N 1.886 116.519 114.554 0.130 0.000 2.746 116 T HA -0.023 4.327 4.350 -0.001 0.000 0.267 116 T C 2.371 177.105 174.700 0.057 0.000 1.039 116 T CA 1.152 63.310 62.100 0.096 0.000 1.142 116 T CB -0.523 68.382 68.868 0.063 0.000 0.866 116 T HN 0.432 nan 8.240 nan 0.000 0.444 117 A N 0.981 123.833 122.820 0.054 0.000 1.902 117 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 117 A C 2.278 179.918 177.584 0.094 0.000 1.181 117 A CA 1.150 53.224 52.037 0.061 0.000 0.623 117 A CB -0.755 18.288 19.000 0.072 0.000 0.818 117 A HN 0.532 nan 8.150 nan 0.000 0.443 118 I N -0.489 120.101 120.570 0.034 0.000 2.676 118 I HA -0.125 4.045 4.170 -0.001 0.000 0.259 118 I C 1.777 177.875 176.117 -0.031 0.000 1.194 118 I CA 0.519 61.782 61.300 -0.062 0.000 1.473 118 I CB 0.029 37.818 38.000 -0.352 0.000 1.096 118 I HN 0.193 nan 8.210 nan 0.000 0.443 119 L N 0.419 121.674 121.223 0.053 0.000 2.265 119 L HA -0.244 4.096 4.340 -0.001 0.000 0.215 119 L C 1.802 178.677 176.870 0.010 0.000 1.117 119 L CA 1.711 56.616 54.840 0.108 0.000 0.782 119 L CB -1.342 40.782 42.059 0.108 0.000 0.914 119 L HN 0.283 nan 8.230 nan 0.000 0.441 120 D N -0.487 119.846 120.400 -0.112 0.000 2.149 120 D HA -0.204 4.436 4.640 -0.001 0.000 0.198 120 D C 1.965 177.966 176.300 -0.499 0.000 0.990 120 D CA 1.341 55.132 54.000 -0.348 0.000 0.839 120 D CB -0.040 40.410 40.800 -0.582 0.000 0.948 120 D HN 0.278 nan 8.370 nan 0.000 0.460 121 F N -1.908 117.841 119.950 -0.334 0.000 2.569 121 F HA 0.080 4.607 4.527 0.000 0.000 0.295 121 F C 1.626 177.361 175.800 -0.109 0.000 1.115 121 F CA 0.078 57.784 58.000 -0.491 0.000 1.450 121 F CB 0.013 38.173 39.000 -1.399 0.000 1.107 121 F HN 0.042 nan 8.300 nan 0.000 0.563 122 W N -0.126 121.188 121.300 0.024 0.000 2.792 122 W HA 0.162 4.822 4.660 -0.001 0.000 0.262 122 W C 0.545 177.079 176.519 0.024 0.000 1.212 122 W CA -0.150 57.233 57.345 0.064 0.000 1.433 122 W CB -0.705 28.822 29.460 0.112 0.000 1.004 122 W HN -0.286 nan 8.180 nan 0.000 0.608 123 D N 2.074 122.609 120.400 0.226 0.000 2.586 123 D HA -0.101 4.539 4.640 -0.001 0.000 0.234 123 D C 1.482 177.827 176.300 0.075 0.000 1.132 123 D CA 0.683 54.754 54.000 0.119 0.000 0.860 123 D CB 1.023 41.860 40.800 0.061 0.000 1.159 123 D HN 0.254 nan 8.370 nan 0.000 0.490 124 K N 3.582 124.014 120.400 0.053 0.000 2.362 124 K HA -0.097 4.222 4.320 -0.001 0.000 0.200 124 K C 1.448 178.059 176.600 0.018 0.000 1.046 124 K CA 0.670 56.975 56.287 0.030 0.000 0.952 124 K CB 0.111 32.619 32.500 0.014 0.000 0.753 124 K HN 0.277 nan 8.250 nan 0.000 0.466 125 R N 1.031 121.541 120.500 0.015 0.000 2.189 125 R HA 0.020 4.359 4.340 -0.001 0.000 0.218 125 R C 1.128 177.427 176.300 -0.002 0.000 1.074 125 R CA 1.041 57.144 56.100 0.005 0.000 0.991 125 R CB 0.015 30.317 30.300 0.003 0.000 0.883 125 R HN 0.207 nan 8.270 nan 0.000 0.457 126 K N -0.614 119.783 120.400 -0.004 0.000 2.397 126 K HA 0.180 4.500 4.320 -0.001 0.000 0.202 126 K C 0.478 177.071 176.600 -0.012 0.000 1.022 126 K CA 0.400 56.675 56.287 -0.021 0.000 1.141 126 K CB 1.388 33.860 32.500 -0.048 0.000 0.857 126 K HN 0.275 nan 8.250 nan 0.000 0.514 127 G N 0.856 109.659 108.800 0.006 0.000 2.157 127 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.239 127 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.239 127 G C 0.381 175.302 174.900 0.035 0.000 0.982 127 G CA -0.293 44.816 45.100 0.015 0.000 0.650 127 G HN 0.478 nan 8.290 nan 0.000 0.527 128 G N -0.164 108.667 108.800 0.051 0.000 2.562 128 G HA2 0.635 4.595 3.960 -0.001 0.000 0.275 128 G HA3 0.635 4.595 3.960 -0.001 0.000 0.275 128 G C -0.644 174.312 174.900 0.092 0.000 1.196 128 G CA -0.341 44.822 45.100 0.105 0.000 0.908 128 G HN 0.131 nan 8.290 nan 0.000 0.524 129 P HA 0.191 nan 4.420 nan 0.000 0.261 129 P C 0.963 178.216 177.300 -0.079 0.000 1.268 129 P CA 0.848 63.967 63.100 0.032 0.000 0.833 129 P CB 0.306 32.047 31.700 0.069 0.000 1.231 130 G N -0.628 108.114 108.800 -0.096 0.000 2.782 130 G HA2 0.211 4.170 3.960 -0.001 0.000 0.228 130 G HA3 0.211 4.170 3.960 -0.001 0.000 0.228 130 G C -0.240 174.173 174.900 -0.811 0.000 1.372 130 G CA -0.614 44.336 45.100 -0.251 0.000 0.862 130 G HN 0.633 nan 8.290 nan 0.000 0.547 131 G N -1.892 106.383 108.800 -0.875 0.000 2.428 131 G HA2 0.669 4.629 3.960 -0.001 0.000 0.304 131 G HA3 0.669 4.629 3.960 -0.001 0.000 0.304 131 G C -1.571 172.871 174.900 -0.763 0.000 1.303 131 G CA -0.188 43.938 45.100 -1.623 0.000 0.825 131 G HN 1.361 nan 8.290 nan 0.000 0.484 132 I N 0.400 120.624 120.570 -0.578 0.000 2.569 132 I HA 0.488 4.658 4.170 -0.001 0.000 0.290 132 I C -0.764 175.395 176.117 0.070 0.000 1.088 132 I CA -0.615 60.612 61.300 -0.121 0.000 1.047 132 I CB 2.311 40.301 38.000 -0.017 0.000 1.237 132 I HN 0.261 nan 8.210 nan 0.000 0.421 133 I N 5.130 125.702 120.570 0.003 0.000 2.436 133 I HA 0.592 4.762 4.170 -0.001 0.000 0.289 133 I C -0.077 175.847 176.117 -0.323 0.000 1.010 133 I CA -0.610 60.690 61.300 -0.000 0.000 1.098 133 I CB 2.001 40.060 38.000 0.098 0.000 1.266 133 I HN 0.610 nan 8.210 nan 0.000 0.434 134 A N 6.027 128.684 122.820 -0.272 0.000 2.258 134 A HA 0.592 4.912 4.320 -0.001 0.000 0.316 134 A C -0.715 176.819 177.584 -0.084 0.000 1.279 134 A CA -0.640 51.178 52.037 -0.364 0.000 0.876 134 A CB 0.270 19.221 19.000 -0.082 0.000 1.170 134 A HN 0.667 nan 8.150 nan 0.000 0.520 135 N N 2.177 120.839 118.700 -0.063 0.000 2.424 135 N HA 0.350 5.089 4.740 -0.001 0.000 0.271 135 N C -0.581 174.943 175.510 0.024 0.000 0.985 135 N CA -0.238 52.830 53.050 0.030 0.000 0.921 135 N CB 1.448 39.970 38.487 0.058 0.000 1.149 135 N HN 0.601 nan 8.380 nan 0.000 0.492 136 I N 2.457 123.063 120.570 0.059 0.000 2.406 136 I HA 0.072 4.241 4.170 -0.001 0.000 0.293 136 I C 0.815 176.943 176.117 0.018 0.000 1.101 136 I CA -0.278 61.039 61.300 0.029 0.000 1.334 136 I CB -0.063 38.018 38.000 0.135 0.000 1.421 136 I HN 0.432 nan 8.210 nan 0.000 0.513 137 C N 3.469 122.754 119.300 -0.024 0.000 2.680 137 C HA 0.615 5.074 4.460 -0.001 0.000 0.083 137 C C 0.819 175.750 174.990 -0.098 0.000 2.335 137 C CA -0.109 58.869 59.018 -0.066 0.000 1.532 137 C CB 0.914 28.613 27.740 -0.067 0.000 2.431 137 C HN 0.814 nan 8.230 nan 0.000 0.331 138 S N -1.179 114.418 115.700 -0.173 0.000 2.715 138 S HA 0.171 4.641 4.470 -0.001 0.000 0.290 138 S C 0.107 174.435 174.600 -0.454 0.000 1.008 138 S CA 0.102 58.186 58.200 -0.193 0.000 0.850 138 S CB 0.393 63.536 63.200 -0.094 0.000 1.059 138 S HN 1.238 nan 8.310 nan 0.000 0.455 139 V N 1.918 121.553 119.914 -0.465 0.000 2.688 139 V HA -0.041 4.079 4.120 -0.001 0.000 0.256 139 V C 2.353 178.153 176.094 -0.490 0.000 1.084 139 V CA 2.542 64.385 62.300 -0.762 0.000 1.103 139 V CB -2.192 29.478 31.823 -0.255 0.000 0.688 139 V HN 1.211 nan 8.190 nan 0.000 0.480 140 T N -1.770 112.648 114.554 -0.227 0.000 3.007 140 T HA 0.040 4.389 4.350 -0.001 0.000 0.270 140 T C 1.830 176.468 174.700 -0.102 0.000 1.107 140 T CA 1.223 63.272 62.100 -0.084 0.000 1.118 140 T CB -0.671 68.222 68.868 0.040 0.000 0.889 140 T HN 0.665 nan 8.240 nan 0.000 0.506 141 G N -0.130 108.544 108.800 -0.209 0.000 2.598 141 G HA2 0.145 4.105 3.960 -0.001 0.000 0.215 141 G HA3 0.145 4.105 3.960 -0.001 0.000 0.215 141 G C 0.896 175.930 174.900 0.223 0.000 1.131 141 G CA 0.106 45.163 45.100 -0.070 0.000 0.785 141 G HN 0.505 nan 8.290 nan 0.000 0.539 142 F N 0.777 120.825 119.950 0.163 0.000 2.188 142 F HA 0.270 4.797 4.527 -0.001 0.000 0.289 142 F C 0.552 176.420 175.800 0.114 0.000 1.082 142 F CA -0.533 57.603 58.000 0.227 0.000 1.282 142 F CB -0.695 38.421 39.000 0.193 0.000 1.060 142 F HN -0.021 nan 8.300 nan 0.000 0.493 143 N N -0.788 118.061 118.700 0.248 0.000 2.454 143 N HA 0.545 5.285 4.740 -0.001 0.000 0.291 143 N C -0.895 174.670 175.510 0.091 0.000 1.079 143 N CA -0.297 52.839 53.050 0.143 0.000 0.893 143 N CB 1.984 40.552 38.487 0.134 0.000 1.512 143 N HN 0.133 nan 8.380 nan 0.000 0.497 144 A N 1.793 124.661 122.820 0.080 0.000 2.425 144 A HA 0.337 4.656 4.320 -0.001 0.000 0.242 144 A C 0.150 177.778 177.584 0.075 0.000 1.077 144 A CA -0.169 51.908 52.037 0.067 0.000 0.781 144 A CB -0.029 19.010 19.000 0.066 0.000 1.020 144 A HN 0.744 nan 8.150 nan 0.000 0.494 145 I N 3.395 123.986 120.570 0.035 0.000 2.347 145 I HA 0.057 4.226 4.170 -0.001 0.000 0.294 145 I C 1.493 177.573 176.117 -0.061 0.000 1.090 145 I CA -0.154 61.121 61.300 -0.040 0.000 1.314 145 I CB 0.281 38.240 38.000 -0.068 0.000 1.423 145 I HN 0.893 nan 8.210 nan 0.000 0.503 146 H N 4.635 123.723 119.070 0.029 0.000 2.546 146 H HA -0.074 4.482 4.556 -0.001 0.000 0.277 146 H C 0.976 176.340 175.328 0.059 0.000 1.004 146 H CA 0.591 56.655 56.048 0.027 0.000 1.231 146 H CB -0.063 29.714 29.762 0.026 0.000 1.382 146 H HN 0.590 nan 8.280 nan 0.000 0.580 147 Q N 1.344 121.001 119.800 -0.238 0.000 2.378 147 Q HA 0.046 4.386 4.340 -0.001 0.000 0.205 147 Q C 1.135 177.170 176.000 0.059 0.000 0.954 147 Q CA 0.866 56.649 55.803 -0.033 0.000 0.901 147 Q CB 0.633 29.319 28.738 -0.088 0.000 0.981 147 Q HN 0.480 nan 8.270 nan 0.000 0.483 148 V N -2.676 117.244 119.914 0.010 0.000 2.326 148 V HA 0.336 4.456 4.120 -0.001 0.000 0.254 148 V C -2.237 173.882 176.094 0.040 0.000 1.022 148 V CA -1.599 60.724 62.300 0.038 0.000 1.074 148 V CB 0.622 32.410 31.823 -0.059 0.000 1.305 148 V HN -0.034 nan 8.190 nan 0.000 0.506 149 P HA -0.056 nan 4.420 nan 0.000 0.221 149 P C 1.520 178.737 177.300 -0.139 0.000 1.150 149 P CA 1.078 64.115 63.100 -0.106 0.000 0.800 149 P CB 0.586 32.121 31.700 -0.274 0.000 0.787 150 V N -0.643 119.195 119.914 -0.127 0.000 2.283 150 V HA -0.232 3.887 4.120 -0.001 0.000 0.243 150 V C 2.648 178.724 176.094 -0.030 0.000 1.039 150 V CA 1.550 63.795 62.300 -0.092 0.000 1.016 150 V CB -1.705 30.094 31.823 -0.041 0.000 0.650 150 V HN -0.045 nan 8.190 nan 0.000 0.449 151 Y N 1.816 122.064 120.300 -0.088 0.000 2.069 151 Y HA -0.328 4.222 4.550 -0.000 0.000 0.278 151 Y C 2.764 178.599 175.900 -0.109 0.000 1.175 151 Y CA 2.248 60.286 58.100 -0.102 0.000 1.134 151 Y CB -0.412 37.960 38.460 -0.145 0.000 0.965 151 Y HN 0.210 nan 8.280 nan 0.000 0.498 152 S N 0.225 115.929 115.700 0.007 0.000 2.382 152 S HA -0.183 4.287 4.470 -0.001 0.000 0.228 152 S C 2.220 176.721 174.600 -0.164 0.000 1.027 152 S CA 0.985 59.142 58.200 -0.072 0.000 0.991 152 S CB -0.779 62.434 63.200 0.021 0.000 0.823 152 S HN 0.652 nan 8.310 nan 0.000 0.469 153 A N 1.817 124.550 122.820 -0.144 0.000 1.930 153 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 153 A C 2.346 179.793 177.584 -0.228 0.000 1.175 153 A CA 1.805 53.748 52.037 -0.157 0.000 0.627 153 A CB -0.911 18.008 19.000 -0.135 0.000 0.815 153 A HN 0.612 nan 8.150 nan 0.000 0.443 154 S N -0.323 115.229 115.700 -0.247 0.000 2.399 154 S HA -0.149 4.321 4.470 -0.001 0.000 0.231 154 S C 1.792 176.172 174.600 -0.368 0.000 1.022 154 S CA 1.399 59.431 58.200 -0.280 0.000 0.983 154 S CB -0.198 62.888 63.200 -0.191 0.000 0.803 154 S HN 0.439 nan 8.310 nan 0.000 0.480 155 K N 1.605 121.762 120.400 -0.405 0.000 2.186 155 K HA 0.332 4.651 4.320 -0.001 0.000 0.202 155 K C 2.483 178.933 176.600 -0.250 0.000 1.052 155 K CA 1.015 57.091 56.287 -0.352 0.000 0.965 155 K CB -1.030 31.210 32.500 -0.434 0.000 0.746 155 K HN 0.482 nan 8.250 nan 0.000 0.457 156 A N 1.798 124.494 122.820 -0.205 0.000 1.940 156 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 156 A C 2.416 179.874 177.584 -0.210 0.000 1.176 156 A CA 2.081 54.046 52.037 -0.119 0.000 0.631 156 A CB -0.586 18.381 19.000 -0.056 0.000 0.814 156 A HN 0.276 nan 8.150 nan 0.000 0.446 157 A N -0.070 122.512 122.820 -0.396 0.000 1.883 157 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 157 A C 2.299 179.609 177.584 -0.457 0.000 1.186 157 A CA 2.519 54.154 52.037 -0.669 0.000 0.624 157 A CB -1.255 16.778 19.000 -1.611 0.000 0.822 157 A HN 1.150 nan 8.150 nan 0.000 0.444 158 V N -2.756 116.951 119.914 -0.345 0.000 2.871 158 V HA -0.069 4.051 4.120 -0.001 0.000 0.256 158 V C 2.140 178.216 176.094 -0.029 0.000 1.082 158 V CA 1.475 63.727 62.300 -0.080 0.000 1.105 158 V CB -1.040 30.766 31.823 -0.028 0.000 0.713 158 V HN 0.185 nan 8.190 nan 0.000 0.473 159 V N 0.984 120.836 119.914 -0.102 0.000 2.332 159 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 159 V C 2.935 178.905 176.094 -0.206 0.000 1.055 159 V CA 2.622 64.848 62.300 -0.123 0.000 1.038 159 V CB -0.831 30.934 31.823 -0.098 0.000 0.651 159 V HN 0.706 nan 8.190 nan 0.000 0.450 160 S N -0.556 115.037 115.700 -0.179 0.000 2.348 160 S HA -0.229 4.241 4.470 -0.001 0.000 0.221 160 S C 1.961 176.529 174.600 -0.053 0.000 1.033 160 S CA 1.898 60.005 58.200 -0.155 0.000 1.010 160 S CB -0.496 62.658 63.200 -0.076 0.000 0.891 160 S HN 0.538 nan 8.310 nan 0.000 0.442 161 F N 2.379 122.265 119.950 -0.106 0.000 2.120 161 F HA -0.107 4.420 4.527 -0.001 0.000 0.300 161 F C 2.398 178.174 175.800 -0.039 0.000 1.095 161 F CA 2.241 60.227 58.000 -0.024 0.000 1.249 161 F CB -1.071 37.960 39.000 0.051 0.000 0.995 161 F HN 0.227 nan 8.300 nan 0.000 0.480 162 T N 0.114 114.628 114.554 -0.066 0.000 2.777 162 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 162 T C 1.678 176.256 174.700 -0.204 0.000 1.040 162 T CA 1.737 63.743 62.100 -0.157 0.000 1.141 162 T CB -0.633 68.206 68.868 -0.050 0.000 0.868 162 T HN 0.406 nan 8.240 nan 0.000 0.444 163 N N 0.801 119.374 118.700 -0.212 0.000 2.104 163 N HA -0.102 4.638 4.740 -0.001 0.000 0.190 163 N C 2.099 177.494 175.510 -0.192 0.000 1.024 163 N CA 1.330 54.245 53.050 -0.224 0.000 0.853 163 N CB -0.121 38.173 38.487 -0.322 0.000 1.008 163 N HN 0.204 nan 8.380 nan 0.000 0.424 164 S N 0.881 116.457 115.700 -0.208 0.000 2.368 164 S HA -0.015 4.454 4.470 -0.001 0.000 0.224 164 S C 1.982 176.444 174.600 -0.229 0.000 1.029 164 S CA 0.657 58.746 58.200 -0.186 0.000 0.988 164 S CB -0.238 62.869 63.200 -0.154 0.000 0.838 164 S HN 0.230 nan 8.310 nan 0.000 0.462 165 L N 1.212 122.218 121.223 -0.363 0.000 2.013 165 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 165 L C 2.825 179.599 176.870 -0.160 0.000 1.073 165 L CA 1.420 56.078 54.840 -0.303 0.000 0.753 165 L CB -0.786 41.059 42.059 -0.356 0.000 0.890 165 L HN 0.343 nan 8.230 nan 0.000 0.432 166 A N -0.073 122.662 122.820 -0.141 0.000 1.940 166 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 166 A C 2.270 179.811 177.584 -0.072 0.000 1.176 166 A CA 1.717 53.704 52.037 -0.083 0.000 0.631 166 A CB -0.372 18.587 19.000 -0.069 0.000 0.814 166 A HN 0.354 nan 8.150 nan 0.000 0.446 167 K N -0.600 119.749 120.400 -0.085 0.000 2.365 167 K HA 0.096 4.416 4.320 -0.001 0.000 0.199 167 K C 1.235 177.803 176.600 -0.053 0.000 1.045 167 K CA 0.707 56.955 56.287 -0.064 0.000 0.962 167 K CB -0.197 32.264 32.500 -0.064 0.000 0.759 167 K HN 0.472 nan 8.250 nan 0.000 0.469 168 L N 0.049 121.235 121.223 -0.062 0.000 2.591 168 L HA 0.086 4.425 4.340 -0.001 0.000 0.228 168 L C 2.170 179.021 176.870 -0.032 0.000 1.133 168 L CA -0.147 54.667 54.840 -0.044 0.000 0.880 168 L CB -0.194 41.834 42.059 -0.051 0.000 1.033 168 L HN 0.095 nan 8.230 nan 0.000 0.450 169 A N 1.198 123.997 122.820 -0.036 0.000 1.986 169 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 169 A C -0.215 177.357 177.584 -0.021 0.000 1.171 169 A CA 1.493 53.514 52.037 -0.026 0.000 0.640 169 A CB -1.452 17.532 19.000 -0.027 0.000 0.811 169 A HN 0.274 nan 8.150 nan 0.000 0.451 170 P HA -0.070 nan 4.420 nan 0.000 0.220 170 P C 1.174 178.467 177.300 -0.011 0.000 1.148 170 P CA 0.816 63.906 63.100 -0.016 0.000 0.803 170 P CB -0.022 31.668 31.700 -0.017 0.000 0.782 171 I N -1.458 119.106 120.570 -0.009 0.000 2.494 171 I HA -0.084 4.086 4.170 -0.001 0.000 0.250 171 I C 2.018 178.137 176.117 0.004 0.000 1.112 171 I CA 1.720 63.019 61.300 -0.003 0.000 1.438 171 I CB -0.665 37.333 38.000 -0.002 0.000 1.111 171 I HN 0.042 nan 8.210 nan 0.000 0.431 172 T N -2.853 111.705 114.554 0.006 0.000 3.015 172 T HA 0.275 4.625 4.350 -0.001 0.000 0.250 172 T C 1.644 176.358 174.700 0.023 0.000 1.057 172 T CA 0.575 62.689 62.100 0.024 0.000 1.066 172 T CB 0.668 69.559 68.868 0.038 0.000 0.959 172 T HN 0.436 nan 8.240 nan 0.000 0.488 173 G N 0.884 109.683 108.800 -0.002 0.000 2.179 173 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.260 173 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.260 173 G C 0.026 174.892 174.900 -0.056 0.000 0.977 173 G CA 0.046 45.130 45.100 -0.027 0.000 0.641 173 G HN 0.762 nan 8.290 nan 0.000 0.533 174 V N 2.428 122.331 119.914 -0.019 0.000 2.347 174 V HA 0.631 4.750 4.120 -0.001 0.000 0.280 174 V C 0.920 176.999 176.094 -0.026 0.000 1.021 174 V CA 0.012 62.297 62.300 -0.026 0.000 0.847 174 V CB 1.189 33.083 31.823 0.118 0.000 0.990 174 V HN 0.648 nan 8.190 nan 0.000 0.444 175 T N 2.358 116.884 114.554 -0.047 0.000 2.874 175 T HA 0.884 5.234 4.350 -0.001 0.000 0.281 175 T C -0.136 174.553 174.700 -0.018 0.000 0.994 175 T CA -0.203 61.889 62.100 -0.013 0.000 1.015 175 T CB 2.021 70.902 68.868 0.022 0.000 1.028 175 T HN 1.211 nan 8.240 nan 0.000 0.523 176 A N 1.047 123.862 122.820 -0.009 0.000 2.604 176 A HA 0.745 5.064 4.320 -0.001 0.000 0.295 176 A C -1.717 175.859 177.584 -0.014 0.000 1.067 176 A CA -1.270 50.699 52.037 -0.114 0.000 0.683 176 A CB 1.060 19.991 19.000 -0.115 0.000 1.281 176 A HN 1.282 nan 8.150 nan 0.000 0.407 177 Y N -1.022 119.308 120.300 0.050 0.000 2.609 177 Y HA 0.780 5.330 4.550 -0.001 0.000 0.336 177 Y C -0.061 175.887 175.900 0.079 0.000 1.129 177 Y CA -0.744 57.385 58.100 0.049 0.000 1.040 177 Y CB 1.011 39.555 38.460 0.139 0.000 1.310 177 Y HN 0.947 nan 8.280 nan 0.000 0.460 178 S N 2.328 118.165 115.700 0.228 0.000 2.565 178 S HA 0.742 5.212 4.470 -0.001 0.000 0.290 178 S C -0.886 173.890 174.600 0.295 0.000 1.150 178 S CA -0.682 57.619 58.200 0.169 0.000 1.058 178 S CB 1.263 64.514 63.200 0.085 0.000 1.032 178 S HN 0.574 nan 8.310 nan 0.000 0.510 179 I N 3.009 123.649 120.570 0.118 0.000 2.355 179 I HA 0.341 4.511 4.170 -0.001 0.000 0.288 179 I C -0.524 175.566 176.117 -0.046 0.000 0.999 179 I CA -0.497 60.785 61.300 -0.030 0.000 1.163 179 I CB 0.905 38.597 38.000 -0.513 0.000 1.316 179 I HN 0.721 nan 8.210 nan 0.000 0.454 180 N N 8.212 126.938 118.700 0.043 0.000 2.776 180 N HA 0.320 5.059 4.740 -0.001 0.000 0.245 180 N C -2.692 172.815 175.510 -0.005 0.000 1.121 180 N CA -1.266 51.776 53.050 -0.013 0.000 0.852 180 N CB 1.856 40.348 38.487 0.008 0.000 1.142 180 N HN 0.187 nan 8.380 nan 0.000 0.514 181 P HA 0.041 nan 4.420 nan 0.000 0.268 181 P C 0.754 178.060 177.300 0.011 0.000 1.205 181 P CA 0.047 63.159 63.100 0.020 0.000 0.771 181 P CB 0.813 32.540 31.700 0.045 0.000 0.858 182 G N 2.739 111.564 108.800 0.041 0.000 2.494 182 G HA2 0.291 4.251 3.960 -0.001 0.000 0.270 182 G HA3 0.291 4.251 3.960 -0.001 0.000 0.270 182 G C -0.293 174.637 174.900 0.050 0.000 1.423 182 G CA -0.565 44.560 45.100 0.041 0.000 1.055 182 G HN 0.392 nan 8.290 nan 0.000 0.536 183 I N 0.874 121.477 120.570 0.055 0.000 2.587 183 I HA 0.165 4.335 4.170 -0.001 0.000 0.284 183 I C 0.222 176.384 176.117 0.076 0.000 1.134 183 I CA 0.561 61.900 61.300 0.065 0.000 1.410 183 I CB -0.181 37.863 38.000 0.074 0.000 1.392 183 I HN 0.074 nan 8.210 nan 0.000 0.545 184 T N 7.500 122.104 114.554 0.083 0.000 2.840 184 T HA 0.402 4.752 4.350 -0.001 0.000 0.287 184 T C 0.186 174.948 174.700 0.103 0.000 0.991 184 T CA -0.791 61.364 62.100 0.092 0.000 0.964 184 T CB 1.315 70.243 68.868 0.100 0.000 0.954 184 T HN 0.400 nan 8.240 nan 0.000 0.438 185 R N 2.047 122.603 120.500 0.093 0.000 2.390 185 R HA 0.597 4.937 4.340 -0.001 0.000 0.291 185 R C 0.861 177.219 176.300 0.097 0.000 1.070 185 R CA -0.509 55.648 56.100 0.095 0.000 1.014 185 R CB 0.807 31.148 30.300 0.070 0.000 1.007 185 R HN 0.754 nan 8.270 nan 0.000 0.466 186 T N -1.126 113.494 114.554 0.111 0.000 2.762 186 T HA 0.378 4.727 4.350 -0.001 0.000 0.272 186 T C -1.867 172.868 174.700 0.059 0.000 0.982 186 T CA -1.589 60.570 62.100 0.098 0.000 1.013 186 T CB 1.387 70.340 68.868 0.142 0.000 1.309 186 T HN 0.226 nan 8.240 nan 0.000 0.572 187 P HA 0.255 nan 4.420 nan 0.000 0.230 187 P C -0.036 177.246 177.300 -0.031 0.000 1.158 187 P CA 0.449 63.553 63.100 0.006 0.000 0.769 187 P CB -0.027 31.677 31.700 0.006 0.000 0.807 188 L N -0.841 120.352 121.223 -0.050 0.000 2.399 188 L HA 0.276 4.616 4.340 -0.001 0.000 0.266 188 L C 0.016 176.723 176.870 -0.273 0.000 1.114 188 L CA -0.940 53.781 54.840 -0.199 0.000 0.804 188 L CB 1.369 43.240 42.059 -0.313 0.000 1.146 188 L HN -0.368 nan 8.230 nan 0.000 0.451 189 V N 1.169 120.886 119.914 -0.329 0.000 2.384 189 V HA 0.316 4.436 4.120 -0.001 0.000 0.287 189 V C -0.569 175.292 176.094 -0.388 0.000 1.020 189 V CA -0.570 61.571 62.300 -0.266 0.000 0.850 189 V CB 1.211 32.944 31.823 -0.151 0.000 0.987 189 V HN 0.635 nan 8.190 nan 0.000 0.436 190 H N 1.514 120.480 119.070 -0.174 0.000 2.616 190 H HA 0.733 5.289 4.556 -0.001 0.000 0.353 190 H C -0.020 175.043 175.328 -0.442 0.000 1.170 190 H CA -0.257 55.619 56.048 -0.287 0.000 1.212 190 H CB 2.042 31.559 29.762 -0.408 0.000 1.653 190 H HN 0.627 nan 8.280 nan 0.000 0.537 191 T N 1.594 115.983 114.554 -0.275 0.000 2.900 191 T HA 0.512 4.861 4.350 -0.001 0.000 0.295 191 T C -1.612 172.927 174.700 -0.269 0.000 1.044 191 T CA -0.633 61.248 62.100 -0.364 0.000 0.995 191 T CB 0.436 69.208 68.868 -0.160 0.000 1.072 191 T HN 0.248 nan 8.240 nan 0.000 0.473 192 F N 2.510 122.437 119.950 -0.038 0.000 2.522 192 F HA 0.541 5.068 4.527 -0.000 0.000 0.324 192 F C 0.524 176.247 175.800 -0.127 0.000 1.077 192 F CA -1.606 56.341 58.000 -0.089 0.000 0.944 192 F CB 1.368 40.300 39.000 -0.113 0.000 1.175 192 F HN 0.392 nan 8.300 nan 0.000 0.468 193 N N 1.214 119.913 118.700 -0.001 0.000 2.408 193 N HA 0.203 4.943 4.740 -0.001 0.000 0.257 193 N C -0.329 175.107 175.510 -0.123 0.000 1.064 193 N CA -0.184 52.682 53.050 -0.306 0.000 0.952 193 N CB 1.269 39.237 38.487 -0.865 0.000 1.093 193 N HN 0.616 nan 8.380 nan 0.000 0.490 194 S N 1.226 116.933 115.700 0.013 0.000 2.632 194 S HA 0.286 4.756 4.470 -0.001 0.000 0.271 194 S C -0.094 174.669 174.600 0.271 0.000 1.260 194 S CA -0.923 57.358 58.200 0.134 0.000 1.010 194 S CB 0.933 64.212 63.200 0.132 0.000 0.965 194 S HN 0.588 nan 8.310 nan 0.000 0.534 195 W N 3.624 124.987 121.300 0.105 0.000 2.322 195 W HA 0.309 4.968 4.660 -0.000 0.000 0.328 195 W C 0.424 177.016 176.519 0.122 0.000 1.395 195 W CA -0.594 56.830 57.345 0.132 0.000 1.267 195 W CB -0.670 28.843 29.460 0.088 0.000 1.259 195 W HN 0.746 nan 8.180 nan 0.000 0.560 196 L N 6.640 127.662 121.223 -0.334 0.000 3.970 196 L HA -0.423 3.916 4.340 -0.001 0.000 0.425 196 L C 0.516 177.300 176.870 -0.144 0.000 1.162 196 L CA 0.940 55.525 54.840 -0.425 0.000 0.968 196 L CB -1.608 39.965 42.059 -0.810 0.000 1.896 196 L HN 0.589 nan 8.230 nan 0.000 1.006 197 D N -1.884 118.549 120.400 0.055 0.000 2.751 197 D HA -0.193 4.447 4.640 -0.001 0.000 0.233 197 D C 1.343 177.677 176.300 0.057 0.000 1.149 197 D CA 1.058 55.117 54.000 0.098 0.000 0.682 197 D CB -1.133 39.714 40.800 0.078 0.000 1.068 197 D HN 0.574 nan 8.370 nan 0.000 0.429 198 V N -2.294 117.665 119.914 0.075 0.000 2.594 198 V HA -0.087 4.032 4.120 -0.001 0.000 0.253 198 V C 0.899 177.045 176.094 0.087 0.000 1.069 198 V CA 1.912 64.266 62.300 0.089 0.000 1.082 198 V CB -0.120 31.798 31.823 0.159 0.000 0.680 198 V HN 0.216 nan 8.190 nan 0.000 0.469 199 E N -0.041 120.212 120.200 0.088 0.000 2.448 199 E HA 0.414 4.763 4.350 -0.001 0.000 0.288 199 E C -2.557 174.083 176.600 0.066 0.000 0.936 199 E CA -1.776 54.666 56.400 0.069 0.000 0.809 199 E CB 1.748 31.484 29.700 0.059 0.000 1.408 199 E HN 0.145 nan 8.360 nan 0.000 0.393 200 P HA 0.075 nan 4.420 nan 0.000 0.233 200 P C 0.051 177.369 177.300 0.031 0.000 1.167 200 P CA 0.578 63.706 63.100 0.046 0.000 0.770 200 P CB 0.314 32.036 31.700 0.037 0.000 0.837 201 R N -1.052 119.467 120.500 0.032 0.000 2.633 201 R HA 0.193 4.533 4.340 -0.001 0.000 0.348 201 R C 1.076 177.394 176.300 0.030 0.000 1.100 201 R CA -0.160 55.950 56.100 0.016 0.000 1.068 201 R CB -0.021 30.288 30.300 0.014 0.000 1.351 201 R HN 0.031 nan 8.270 nan 0.000 0.575 202 V N 1.011 120.965 119.914 0.067 0.000 2.282 202 V HA -0.341 3.779 4.120 -0.001 0.000 0.249 202 V C 2.512 178.674 176.094 0.114 0.000 1.057 202 V CA 2.472 64.838 62.300 0.110 0.000 1.032 202 V CB -0.512 31.424 31.823 0.188 0.000 0.645 202 V HN 0.488 nan 8.190 nan 0.000 0.447 203 A N -0.579 122.252 122.820 0.018 0.000 1.877 203 A HA -0.287 4.032 4.320 -0.001 0.000 0.216 203 A C 2.319 179.874 177.584 -0.048 0.000 1.186 203 A CA 2.046 54.006 52.037 -0.129 0.000 0.620 203 A CB -0.575 18.086 19.000 -0.565 0.000 0.822 203 A HN 0.634 nan 8.150 nan 0.000 0.443 204 E N -0.176 119.992 120.200 -0.053 0.000 2.085 204 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 204 E C 1.955 178.563 176.600 0.012 0.000 0.994 204 E CA 1.263 57.648 56.400 -0.025 0.000 0.801 204 E CB -0.215 29.468 29.700 -0.028 0.000 0.743 204 E HN 0.631 nan 8.360 nan 0.000 0.453 205 L N 0.548 121.795 121.223 0.039 0.000 2.093 205 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 205 L C 2.595 179.553 176.870 0.147 0.000 1.085 205 L CA 0.644 55.532 54.840 0.079 0.000 0.755 205 L CB -0.322 41.787 42.059 0.084 0.000 0.904 205 L HN 0.237 nan 8.230 nan 0.000 0.435 206 L N -0.464 120.838 121.223 0.131 0.000 2.079 206 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 206 L C 2.258 179.226 176.870 0.163 0.000 1.081 206 L CA 1.227 56.165 54.840 0.163 0.000 0.752 206 L CB -0.373 41.762 42.059 0.127 0.000 0.896 206 L HN 0.287 nan 8.230 nan 0.000 0.433 207 L N -1.325 119.950 121.223 0.086 0.000 2.610 207 L HA -0.036 4.304 4.340 -0.001 0.000 0.232 207 L C 2.367 179.239 176.870 0.003 0.000 1.149 207 L CA 0.017 54.887 54.840 0.050 0.000 0.872 207 L CB -0.203 41.869 42.059 0.023 0.000 0.992 207 L HN 0.125 nan 8.230 nan 0.000 0.447 208 S N -1.716 113.957 115.700 -0.045 0.000 2.447 208 S HA -0.036 4.433 4.470 -0.001 0.000 0.233 208 S C 0.776 175.159 174.600 -0.363 0.000 1.006 208 S CA 0.659 58.722 58.200 -0.228 0.000 0.957 208 S CB -0.225 62.771 63.200 -0.340 0.000 0.773 208 S HN 0.414 nan 8.310 nan 0.000 0.507 209 H N 0.232 119.318 119.070 0.027 0.000 2.615 209 H HA 0.367 4.922 4.556 -0.001 0.000 0.346 209 H C -2.551 172.796 175.328 0.032 0.000 1.200 209 H CA -2.226 53.840 56.048 0.030 0.000 1.264 209 H CB -0.076 29.706 29.762 0.034 0.000 1.699 209 H HN -0.007 nan 8.280 nan 0.000 0.567 210 P HA 0.010 nan 4.420 nan 0.000 0.266 210 P C -0.020 177.340 177.300 0.100 0.000 1.195 210 P CA 0.309 63.468 63.100 0.099 0.000 0.768 210 P CB 0.618 32.370 31.700 0.087 0.000 0.838 211 T N -0.606 113.995 114.554 0.078 0.000 2.626 211 T HA 0.665 5.015 4.350 -0.001 0.000 0.279 211 T C -0.905 173.835 174.700 0.066 0.000 0.983 211 T CA -0.772 61.374 62.100 0.076 0.000 1.059 211 T CB 1.397 70.311 68.868 0.076 0.000 1.396 211 T HN 0.538 nan 8.240 nan 0.000 0.519 212 Q N -0.373 119.468 119.800 0.067 0.000 2.544 212 Q HA 0.646 4.985 4.340 -0.001 0.000 0.291 212 Q C -0.875 175.164 176.000 0.065 0.000 1.068 212 Q CA -1.096 54.745 55.803 0.063 0.000 0.785 212 Q CB 1.645 30.423 28.738 0.067 0.000 1.481 212 Q HN 0.869 nan 8.270 nan 0.000 0.430 213 T N -1.597 112.993 114.554 0.061 0.000 2.902 213 T HA 0.242 4.591 4.350 -0.001 0.000 0.280 213 T C 1.113 175.858 174.700 0.076 0.000 0.992 213 T CA -0.030 62.108 62.100 0.063 0.000 1.015 213 T CB 1.201 70.100 68.868 0.051 0.000 1.044 213 T HN 0.757 nan 8.240 nan 0.000 0.520 214 S N 0.513 116.262 115.700 0.081 0.000 2.423 214 S HA -0.118 4.352 4.470 -0.001 0.000 0.231 214 S C 1.539 176.194 174.600 0.091 0.000 1.014 214 S CA 0.804 59.063 58.200 0.099 0.000 0.965 214 S CB -0.629 62.633 63.200 0.103 0.000 0.785 214 S HN 0.812 nan 8.310 nan 0.000 0.495 215 E N 1.882 122.123 120.200 0.068 0.000 2.072 215 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 215 E C 2.386 179.021 176.600 0.059 0.000 0.985 215 E CA 1.421 57.855 56.400 0.056 0.000 0.801 215 E CB -0.372 29.352 29.700 0.040 0.000 0.750 215 E HN 0.662 nan 8.360 nan 0.000 0.452 216 Q N -0.187 119.648 119.800 0.058 0.000 2.061 216 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 216 Q C 2.424 178.469 176.000 0.074 0.000 0.984 216 Q CA 1.462 57.298 55.803 0.056 0.000 0.846 216 Q CB -0.483 28.287 28.738 0.053 0.000 0.902 216 Q HN 0.384 nan 8.270 nan 0.000 0.421 217 C N 0.247 119.605 119.300 0.096 0.000 2.413 217 C HA -0.129 4.331 4.460 -0.001 0.000 0.276 217 C C 2.763 177.864 174.990 0.185 0.000 1.236 217 C CA 1.373 60.471 59.018 0.133 0.000 1.735 217 C CB -1.329 26.501 27.740 0.151 0.000 2.031 217 C HN 0.735 nan 8.230 nan 0.000 0.474 218 G N -1.065 107.835 108.800 0.167 0.000 2.422 218 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 218 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 218 G C 1.573 176.535 174.900 0.103 0.000 1.146 218 G CA 0.884 46.078 45.100 0.156 0.000 0.769 218 G HN 0.759 nan 8.290 nan 0.000 0.547 219 Q N 0.158 119.999 119.800 0.068 0.000 2.050 219 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 219 Q C 2.440 178.456 176.000 0.027 0.000 0.980 219 Q CA 1.276 57.098 55.803 0.031 0.000 0.840 219 Q CB -0.107 28.642 28.738 0.020 0.000 0.898 219 Q HN 0.324 nan 8.270 nan 0.000 0.424 220 N N -0.200 118.525 118.700 0.042 0.000 2.331 220 N HA -0.099 4.641 4.740 -0.001 0.000 0.180 220 N C 1.340 176.850 175.510 0.001 0.000 1.019 220 N CA 0.598 53.642 53.050 -0.010 0.000 0.881 220 N CB -0.133 38.350 38.487 -0.006 0.000 0.972 220 N HN 0.147 nan 8.380 nan 0.000 0.435 221 F N 1.946 121.846 119.950 -0.083 0.000 2.102 221 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 221 F C 2.117 177.845 175.800 -0.121 0.000 1.105 221 F CA 0.749 58.700 58.000 -0.082 0.000 1.239 221 F CB -0.604 38.400 39.000 0.005 0.000 0.991 221 F HN -0.231 nan 8.300 nan 0.000 0.474 222 V N 0.365 120.351 119.914 0.120 0.000 2.515 222 V HA -0.262 3.858 4.120 -0.001 0.000 0.250 222 V C 2.378 178.438 176.094 -0.056 0.000 1.058 222 V CA 1.777 64.075 62.300 -0.004 0.000 1.064 222 V CB -0.670 31.117 31.823 -0.059 0.000 0.675 222 V HN 0.237 nan 8.190 nan 0.000 0.461 223 K N 0.397 120.740 120.400 -0.095 0.000 2.097 223 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 223 K C 2.296 178.699 176.600 -0.328 0.000 1.049 223 K CA 1.520 57.703 56.287 -0.173 0.000 0.933 223 K CB -0.363 32.037 32.500 -0.166 0.000 0.717 223 K HN 0.489 nan 8.250 nan 0.000 0.442 224 A N 1.348 123.886 122.820 -0.470 0.000 1.930 224 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 224 A C 2.077 179.344 177.584 -0.527 0.000 1.175 224 A CA 1.082 52.565 52.037 -0.923 0.000 0.627 224 A CB -0.484 17.785 19.000 -1.218 0.000 0.815 224 A HN 0.159 nan 8.150 nan 0.000 0.443 225 I N -0.335 120.127 120.570 -0.180 0.000 2.226 225 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 225 I C 2.439 178.521 176.117 -0.059 0.000 1.100 225 I CA 1.665 62.961 61.300 -0.006 0.000 1.374 225 I CB -0.442 37.632 38.000 0.124 0.000 1.057 225 I HN 0.428 nan 8.210 nan 0.000 0.413 226 E N 0.819 120.966 120.200 -0.088 0.000 2.153 226 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 226 E C 2.316 178.873 176.600 -0.071 0.000 0.988 226 E CA 1.137 57.497 56.400 -0.067 0.000 0.811 226 E CB -0.145 29.514 29.700 -0.069 0.000 0.746 226 E HN 0.520 nan 8.360 nan 0.000 0.466 227 A N 1.470 124.218 122.820 -0.121 0.000 1.969 227 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 227 A C 1.079 178.659 177.584 -0.008 0.000 1.169 227 A CA 0.892 52.904 52.037 -0.042 0.000 0.635 227 A CB -0.464 18.533 19.000 -0.005 0.000 0.810 227 A HN 0.475 nan 8.150 nan 0.000 0.445 228 N N -0.848 117.803 118.700 -0.082 0.000 2.696 228 N HA -0.134 4.605 4.740 -0.001 0.000 0.256 228 N C -1.251 174.272 175.510 0.023 0.000 1.031 228 N CA 0.287 53.319 53.050 -0.030 0.000 0.730 228 N CB -0.474 38.035 38.487 0.037 0.000 0.894 228 N HN 0.212 nan 8.380 nan 0.000 0.544 229 K N 2.037 122.437 120.400 0.001 0.000 2.299 229 K HA 0.174 4.494 4.320 -0.001 0.000 0.268 229 K C -0.170 176.473 176.600 0.071 0.000 1.075 229 K CA -0.602 55.707 56.287 0.036 0.000 0.936 229 K CB 0.831 33.345 32.500 0.024 0.000 1.228 229 K HN 0.323 nan 8.250 nan 0.000 0.454 230 N N 0.822 119.576 118.700 0.091 0.000 2.412 230 N HA 0.037 4.777 4.740 -0.001 0.000 0.258 230 N C 1.091 176.613 175.510 0.021 0.000 1.236 230 N CA 1.850 54.961 53.050 0.101 0.000 0.882 230 N CB 0.345 38.861 38.487 0.047 0.000 1.066 230 N HN 0.761 nan 8.380 nan 0.000 0.465 231 G N 1.374 110.190 108.800 0.028 0.000 2.179 231 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 231 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 231 G C 0.292 175.113 174.900 -0.133 0.000 0.977 231 G CA 0.325 45.390 45.100 -0.058 0.000 0.641 231 G HN 0.987 nan 8.290 nan 0.000 0.533 232 A N -0.108 122.598 122.820 -0.190 0.000 2.483 232 A HA 0.602 4.921 4.320 -0.001 0.000 0.238 232 A C 0.487 177.829 177.584 -0.402 0.000 1.070 232 A CA 0.540 52.268 52.037 -0.515 0.000 0.770 232 A CB 0.179 18.527 19.000 -1.087 0.000 1.008 232 A HN 0.897 nan 8.150 nan 0.000 0.497 233 I N 1.804 122.114 120.570 -0.434 0.000 2.460 233 I HA 0.168 4.338 4.170 -0.001 0.000 0.277 233 I C -1.048 175.007 176.117 -0.103 0.000 1.057 233 I CA 0.017 61.214 61.300 -0.171 0.000 1.179 233 I CB 0.568 38.495 38.000 -0.122 0.000 1.329 233 I HN 0.697 nan 8.210 nan 0.000 0.478 234 W N 5.769 127.134 121.300 0.109 0.000 2.338 234 W HA 0.378 5.037 4.660 -0.001 0.000 0.307 234 W C 0.498 177.106 176.519 0.149 0.000 1.167 234 W CA -0.660 56.733 57.345 0.081 0.000 1.208 234 W CB 1.015 30.487 29.460 0.021 0.000 1.228 234 W HN 0.281 nan 8.180 nan 0.000 0.499 235 K N 3.559 124.212 120.400 0.421 0.000 2.240 235 K HA 0.424 4.744 4.320 -0.001 0.000 0.271 235 K C -1.208 175.534 176.600 0.237 0.000 1.018 235 K CA -0.681 55.816 56.287 0.349 0.000 0.874 235 K CB 0.537 33.250 32.500 0.354 0.000 1.098 235 K HN 0.406 nan 8.250 nan 0.000 0.458 236 L N 4.539 125.858 121.223 0.161 0.000 2.387 236 L HA 0.335 4.674 4.340 -0.001 0.000 0.259 236 L C -0.996 175.930 176.870 0.094 0.000 1.050 236 L CA -0.253 54.648 54.840 0.101 0.000 0.922 236 L CB 0.972 43.062 42.059 0.052 0.000 1.280 236 L HN 0.628 nan 8.230 nan 0.000 0.449 237 D N 1.965 122.424 120.400 0.100 0.000 2.879 237 D HA 0.565 5.205 4.640 -0.001 0.000 0.236 237 D C 0.397 176.745 176.300 0.080 0.000 1.171 237 D CA -0.445 53.610 54.000 0.091 0.000 0.868 237 D CB 1.676 42.540 40.800 0.106 0.000 1.598 237 D HN 0.297 nan 8.370 nan 0.000 0.497 238 L N 2.891 124.157 121.223 0.073 0.000 3.843 238 L HA -0.259 4.081 4.340 -0.001 0.000 0.411 238 L C 1.206 178.112 176.870 0.059 0.000 1.205 238 L CA 0.489 55.368 54.840 0.065 0.000 0.945 238 L CB -1.941 40.156 42.059 0.065 0.000 1.929 238 L HN 0.856 nan 8.230 nan 0.000 0.934 239 G N -1.084 107.751 108.800 0.059 0.000 2.159 239 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.256 239 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.256 239 G C 0.291 175.219 174.900 0.047 0.000 0.977 239 G CA 0.970 46.100 45.100 0.051 0.000 0.652 239 G HN 0.896 nan 8.290 nan 0.000 0.531 240 T N -2.269 112.319 114.554 0.055 0.000 2.949 240 T HA 0.774 5.123 4.350 -0.001 0.000 0.287 240 T C -0.437 174.300 174.700 0.062 0.000 1.034 240 T CA -0.687 61.446 62.100 0.054 0.000 1.018 240 T CB 2.562 71.467 68.868 0.062 0.000 1.135 240 T HN 1.098 nan 8.240 nan 0.000 0.532 241 L N 0.955 122.212 121.223 0.056 0.000 2.325 241 L HA 0.688 5.028 4.340 -0.001 0.000 0.281 241 L C -0.547 176.427 176.870 0.174 0.000 1.004 241 L CA -0.346 54.537 54.840 0.073 0.000 0.823 241 L CB 1.201 43.221 42.059 -0.064 0.000 1.236 241 L HN 0.975 nan 8.230 nan 0.000 0.415 242 E N 4.057 124.425 120.200 0.280 0.000 2.278 242 E HA 0.691 5.040 4.350 -0.001 0.000 0.272 242 E C -1.437 175.345 176.600 0.304 0.000 0.890 242 E CA -0.865 55.692 56.400 0.263 0.000 0.770 242 E CB 1.788 31.583 29.700 0.158 0.000 1.212 242 E HN 0.829 nan 8.360 nan 0.000 0.415 243 A N 5.409 128.333 122.820 0.172 0.000 2.366 243 A HA 0.396 4.715 4.320 -0.001 0.000 0.272 243 A C -0.174 177.349 177.584 -0.103 0.000 1.135 243 A CA -0.430 51.514 52.037 -0.155 0.000 0.804 243 A CB 0.256 18.978 19.000 -0.464 0.000 1.064 243 A HN 0.541 nan 8.150 nan 0.000 0.499 244 I N 1.851 122.341 120.570 -0.134 0.000 2.440 244 I HA 0.231 4.401 4.170 -0.001 0.000 0.294 244 I C 0.690 176.733 176.117 -0.122 0.000 0.995 244 I CA -0.146 61.069 61.300 -0.141 0.000 1.306 244 I CB 1.424 39.270 38.000 -0.258 0.000 1.407 244 I HN 0.751 nan 8.210 nan 0.000 0.501 245 E N 6.816 126.956 120.200 -0.100 0.000 2.115 245 E HA 0.036 4.386 4.350 -0.001 0.000 0.282 245 E C -1.071 175.508 176.600 -0.035 0.000 0.987 245 E CA -0.508 55.853 56.400 -0.065 0.000 0.797 245 E CB 0.911 30.562 29.700 -0.082 0.000 1.086 245 E HN 0.524 nan 8.360 nan 0.000 0.397 246 W N 4.840 126.030 121.300 -0.184 0.000 2.266 246 W HA 0.091 4.751 4.660 -0.001 0.000 0.317 246 W C -0.542 175.883 176.519 -0.157 0.000 1.310 246 W CA -0.229 57.016 57.345 -0.167 0.000 1.207 246 W CB 1.146 30.529 29.460 -0.129 0.000 1.199 246 W HN 0.393 nan 8.180 nan 0.000 0.544 247 T N 6.636 120.774 114.554 -0.694 0.000 2.901 247 T HA 0.016 4.365 4.350 -0.001 0.000 0.301 247 T C 0.385 174.791 174.700 -0.489 0.000 1.012 247 T CA -0.157 61.587 62.100 -0.594 0.000 1.135 247 T CB 0.672 69.052 68.868 -0.812 0.000 0.936 247 T HN 0.050 nan 8.240 nan 0.000 0.539 248 K N 2.991 123.198 120.400 -0.321 0.000 2.231 248 K HA 0.122 4.442 4.320 -0.001 0.000 0.275 248 K C 0.731 177.219 176.600 -0.186 0.000 1.105 248 K CA -0.187 56.005 56.287 -0.159 0.000 0.931 248 K CB 0.182 32.626 32.500 -0.093 0.000 1.296 248 K HN 0.650 nan 8.250 nan 0.000 0.446 249 H N 0.457 119.547 119.070 0.033 0.000 2.520 249 H HA -0.001 4.554 4.556 -0.001 0.000 0.279 249 H C 0.006 175.441 175.328 0.179 0.000 0.990 249 H CA 0.513 56.601 56.048 0.067 0.000 1.288 249 H CB 0.577 30.372 29.762 0.056 0.000 1.446 249 H HN 0.531 nan 8.280 nan 0.000 0.538 250 W N 1.027 122.377 121.300 0.082 0.000 3.296 250 W HA 0.340 4.999 4.660 -0.001 0.000 0.314 250 W C -2.057 174.434 176.519 -0.047 0.000 1.238 250 W CA -0.724 56.632 57.345 0.019 0.000 1.193 250 W CB 1.603 31.083 29.460 0.034 0.000 1.383 250 W HN -0.288 nan 8.180 nan 0.000 0.545 251 D N 1.652 121.377 120.400 -1.124 0.000 2.757 251 D HA 0.194 4.834 4.640 -0.001 0.000 0.249 251 D C 0.978 176.077 176.300 -2.002 0.000 1.168 251 D CA 0.102 53.337 54.000 -1.275 0.000 0.870 251 D CB 2.356 42.602 40.800 -0.923 0.000 1.411 251 D HN 0.370 nan 8.370 nan 0.000 0.525 252 S N 2.864 117.570 115.700 -1.657 0.000 2.423 252 S HA -0.168 4.302 4.470 -0.001 0.000 0.231 252 S C 0.833 175.144 174.600 -0.482 0.000 1.014 252 S CA 0.949 58.558 58.200 -0.984 0.000 0.965 252 S CB -0.394 62.611 63.200 -0.325 0.000 0.785 252 S HN 0.702 nan 8.310 nan 0.000 0.495 253 H N 0.349 119.221 119.070 -0.329 0.000 3.211 253 H HA -0.138 4.418 4.556 -0.001 0.000 0.240 253 H C 0.252 175.513 175.328 -0.111 0.000 1.148 253 H CA 1.357 57.295 56.048 -0.184 0.000 1.160 253 H CB -2.596 27.078 29.762 -0.145 0.000 1.232 253 H HN 0.824 nan 8.280 nan 0.000 0.321 254 I N 0.000 120.547 120.570 -0.039 0.000 2.984 254 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 254 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 254 I CB 0.000 38.009 38.000 0.014 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494