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 3exa_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEKLVAIVGP TAVGKTKTSV XLAKRLNGEV ISGDSXQVYR GXDIGTAKIT DATA SEQUENCE AEEXDGVPHH LIDIKDPSES FSVADFQDLA TPLITEIHER GRLPFLVGGT DATA SEQUENCE GLYVNAVIHQ FNLGDIRADE DYRHELEAFV NSYGVQALHD KLSKIDPKAA DATA SEQUENCE AAIHPNNYRR VIRALEIIKL TGXXXXXXXX XXXXXXSPYN LVXIGLTXER DATA SEQUENCE DVLYDRINRR VDQXVEEGLI DEAKKLYDRG IRDCQSVQAI GYKEXYDYLD DATA SEQUENCE GNVTLEEAID TLKRNSRRYA KRQLTWFRNK ANVTWFDXTD VDFDKKIXEI DATA SEQUENCE HNFIAGKLEE KSKLEHH 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.523 176.600 -0.128 0.000 0.988 2 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 2 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 3 E N 2.100 122.212 120.200 -0.147 0.000 2.384 3 E HA 0.035 4.385 4.350 -0.001 0.000 0.266 3 E C -0.776 175.848 176.600 0.040 0.000 1.012 3 E CA 0.303 56.559 56.400 -0.240 0.000 0.901 3 E CB 0.694 30.350 29.700 -0.073 0.000 0.967 3 E HN 0.130 nan 8.360 nan 0.000 0.435 4 K N 2.379 122.809 120.400 0.051 0.000 2.205 4 K HA 0.390 4.710 4.320 -0.001 0.000 0.279 4 K C -0.782 175.878 176.600 0.100 0.000 1.027 4 K CA -0.654 55.705 56.287 0.120 0.000 0.932 4 K CB 0.808 33.366 32.500 0.098 0.000 1.032 4 K HN 0.157 nan 8.250 nan 0.000 0.466 5 L N 2.800 123.962 121.223 -0.100 0.000 2.516 5 L HA 0.311 4.651 4.340 -0.001 0.000 0.267 5 L C -1.530 175.146 176.870 -0.323 0.000 0.957 5 L CA -0.646 54.023 54.840 -0.284 0.000 0.860 5 L CB 1.962 43.725 42.059 -0.494 0.000 1.265 5 L HN 0.340 nan 8.230 nan 0.000 0.403 6 V N 4.371 123.997 119.914 -0.481 0.000 2.427 6 V HA 0.885 5.005 4.120 -0.001 0.000 0.286 6 V C 0.369 176.254 176.094 -0.348 0.000 1.034 6 V CA -0.098 61.898 62.300 -0.506 0.000 0.893 6 V CB 1.232 32.467 31.823 -0.979 0.000 0.982 6 V HN 0.973 nan 8.190 nan 0.000 0.452 7 A N 6.338 129.030 122.820 -0.214 0.000 2.331 7 A HA 0.878 5.197 4.320 -0.001 0.000 0.320 7 A C -0.764 176.739 177.584 -0.135 0.000 1.138 7 A CA -0.525 51.423 52.037 -0.149 0.000 0.790 7 A CB 0.797 19.703 19.000 -0.157 0.000 1.206 7 A HN 0.773 nan 8.150 nan 0.000 0.470 8 I N 3.790 124.304 120.570 -0.095 0.000 2.382 8 I HA 0.437 4.606 4.170 -0.001 0.000 0.285 8 I C -0.149 175.841 176.117 -0.213 0.000 1.007 8 I CA -0.777 60.452 61.300 -0.120 0.000 1.142 8 I CB 1.549 39.545 38.000 -0.006 0.000 1.289 8 I HN 0.553 nan 8.210 nan 0.000 0.453 9 V N 2.830 122.500 119.914 -0.407 0.000 3.103 9 V HA 1.131 5.251 4.120 -0.001 0.000 0.318 9 V C 0.031 175.855 176.094 -0.450 0.000 1.114 9 V CA -0.470 61.439 62.300 -0.652 0.000 1.020 9 V CB 1.694 32.634 31.823 -1.470 0.000 1.085 9 V HN 0.937 nan 8.190 nan 0.000 0.446 10 G N 0.834 109.487 108.800 -0.245 0.000 2.345 10 G HA2 0.392 4.352 3.960 -0.001 0.000 0.310 10 G HA3 0.392 4.352 3.960 -0.001 0.000 0.310 10 G C -3.389 171.679 174.900 0.279 0.000 1.476 10 G CA -0.119 45.083 45.100 0.169 0.000 0.978 10 G HN 0.829 nan 8.290 nan 0.000 0.656 11 P HA 0.310 nan 4.420 nan 0.000 0.288 11 P C 0.249 177.682 177.300 0.222 0.000 1.291 11 P CA 0.167 63.428 63.100 0.268 0.000 0.766 11 P CB 0.189 32.031 31.700 0.237 0.000 1.242 12 T N -1.586 113.099 114.554 0.219 0.000 2.909 12 T HA 0.451 4.800 4.350 -0.001 0.000 0.289 12 T C 0.799 175.587 174.700 0.147 0.000 1.005 12 T CA 0.590 62.797 62.100 0.177 0.000 1.084 12 T CB 0.474 69.447 68.868 0.175 0.000 0.975 12 T HN 0.662 nan 8.240 nan 0.000 0.509 13 A N 0.989 123.878 122.820 0.116 0.000 3.201 13 A HA -0.173 4.146 4.320 -0.001 0.000 0.260 13 A C 1.323 178.966 177.584 0.098 0.000 1.222 13 A CA 0.891 52.986 52.037 0.097 0.000 1.124 13 A CB -2.579 16.480 19.000 0.098 0.000 1.155 13 A HN 1.564 nan 8.150 nan 0.000 0.924 14 V N -3.073 116.908 119.914 0.112 0.000 3.649 14 V HA 0.562 4.681 4.120 -0.001 0.000 0.275 14 V C 1.720 177.880 176.094 0.109 0.000 1.281 14 V CA 0.848 63.217 62.300 0.115 0.000 1.143 14 V CB -0.534 31.373 31.823 0.141 0.000 0.892 14 V HN 2.442 nan 8.190 nan 0.000 0.441 15 G N 0.923 109.780 108.800 0.095 0.000 2.171 15 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.238 15 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.238 15 G C 0.584 175.541 174.900 0.095 0.000 1.039 15 G CA 0.515 45.672 45.100 0.095 0.000 0.759 15 G HN 0.529 nan 8.290 nan 0.000 0.501 16 K N -0.687 119.761 120.400 0.080 0.000 2.148 16 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 16 K C 2.709 179.344 176.600 0.057 0.000 1.050 16 K CA 1.965 58.289 56.287 0.062 0.000 0.942 16 K CB -0.123 32.412 32.500 0.059 0.000 0.724 16 K HN 0.413 nan 8.250 nan 0.000 0.446 17 T N 0.471 115.061 114.554 0.060 0.000 2.668 17 T HA -0.144 4.206 4.350 -0.001 0.000 0.262 17 T C 1.705 176.433 174.700 0.047 0.000 1.045 17 T CA 1.359 63.494 62.100 0.058 0.000 1.152 17 T CB -0.137 68.759 68.868 0.047 0.000 0.864 17 T HN 0.243 nan 8.240 nan 0.000 0.419 18 K N 0.624 121.047 120.400 0.037 0.000 2.032 18 K HA -0.169 4.151 4.320 -0.001 0.000 0.209 18 K C 2.522 179.195 176.600 0.123 0.000 1.048 18 K CA 1.910 58.212 56.287 0.026 0.000 0.927 18 K CB -0.381 32.084 32.500 -0.059 0.000 0.712 18 K HN 0.508 nan 8.250 nan 0.000 0.441 19 T N -1.397 113.267 114.554 0.183 0.000 2.915 19 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 19 T C 2.017 176.740 174.700 0.038 0.000 1.071 19 T CA 1.590 63.798 62.100 0.180 0.000 1.132 19 T CB -0.366 68.561 68.868 0.098 0.000 0.878 19 T HN 0.346 nan 8.240 nan 0.000 0.479 20 S N 1.743 117.440 115.700 -0.005 0.000 2.395 20 S HA 0.084 4.553 4.470 -0.001 0.000 0.225 20 S C 1.294 175.756 174.600 -0.231 0.000 1.027 20 S CA 0.290 58.415 58.200 -0.124 0.000 0.965 20 S CB -1.183 61.970 63.200 -0.079 0.000 0.812 20 S HN 0.777 nan 8.310 nan 0.000 0.482 24 A N 0.407 122.939 122.820 -0.480 0.000 2.066 24 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 24 A C 1.964 179.465 177.584 -0.137 0.000 1.157 24 A CA 1.413 53.160 52.037 -0.484 0.000 0.670 24 A CB -0.142 18.460 19.000 -0.663 0.000 0.804 24 A HN 0.328 nan 8.150 nan 0.000 0.453 25 K N -0.009 120.335 120.400 -0.093 0.000 2.007 25 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 25 K C 1.933 178.531 176.600 -0.004 0.000 1.047 25 K CA 1.424 57.690 56.287 -0.036 0.000 0.937 25 K CB -0.171 32.310 32.500 -0.032 0.000 0.718 25 K HN 0.583 nan 8.250 nan 0.000 0.438 26 R N 0.486 120.989 120.500 0.006 0.000 2.319 26 R HA 0.050 4.390 4.340 -0.001 0.000 0.204 26 R C 0.688 177.058 176.300 0.118 0.000 0.954 26 R CA 0.553 56.665 56.100 0.021 0.000 1.066 26 R CB 0.120 30.370 30.300 -0.082 0.000 0.991 26 R HN 0.072 nan 8.270 nan 0.000 0.486 27 L N 1.246 122.549 121.223 0.134 0.000 3.184 27 L HA 0.194 4.534 4.340 -0.001 0.000 0.283 27 L C -0.336 176.618 176.870 0.141 0.000 1.218 27 L CA -0.354 54.594 54.840 0.180 0.000 1.028 27 L CB -0.123 42.110 42.059 0.289 0.000 1.400 27 L HN 0.170 nan 8.230 nan 0.000 0.591 28 N N 0.407 119.158 118.700 0.086 0.000 2.678 28 N HA -0.161 4.578 4.740 -0.001 0.000 0.268 28 N C 0.048 175.608 175.510 0.084 0.000 1.010 28 N CA 0.990 54.076 53.050 0.061 0.000 0.784 28 N CB -0.555 37.960 38.487 0.046 0.000 0.905 28 N HN 0.506 nan 8.380 nan 0.000 0.552 29 G N 0.176 109.040 108.800 0.106 0.000 2.685 29 G HA2 0.689 4.648 3.960 -0.001 0.000 0.298 29 G HA3 0.689 4.648 3.960 -0.001 0.000 0.298 29 G C -1.115 173.841 174.900 0.094 0.000 1.277 29 G CA -0.746 44.459 45.100 0.175 0.000 0.986 29 G HN 0.323 nan 8.290 nan 0.000 0.487 30 E N -0.949 119.330 120.200 0.132 0.000 2.277 30 E HA 0.515 4.864 4.350 -0.001 0.000 0.266 30 E C -1.106 175.545 176.600 0.084 0.000 0.901 30 E CA -0.810 55.652 56.400 0.103 0.000 0.782 30 E CB 2.942 32.750 29.700 0.178 0.000 1.228 30 E HN 0.178 nan 8.360 nan 0.000 0.424 31 V N 2.930 122.812 119.914 -0.054 0.000 2.427 31 V HA 0.354 4.474 4.120 -0.001 0.000 0.286 31 V C -0.090 176.015 176.094 0.018 0.000 1.034 31 V CA -0.570 61.639 62.300 -0.152 0.000 0.893 31 V CB 1.038 32.446 31.823 -0.691 0.000 0.982 31 V HN 0.534 nan 8.190 nan 0.000 0.452 32 I N 3.447 124.058 120.570 0.069 0.000 2.330 32 I HA 0.271 4.441 4.170 -0.001 0.000 0.289 32 I C 0.579 176.795 176.117 0.165 0.000 1.001 32 I CA -0.114 61.271 61.300 0.141 0.000 1.193 32 I CB 1.694 39.754 38.000 0.100 0.000 1.345 32 I HN 0.616 nan 8.210 nan 0.000 0.461 33 S N 4.201 120.013 115.700 0.186 0.000 2.498 33 S HA 0.190 4.660 4.470 -0.001 0.000 0.281 33 S C 1.171 175.876 174.600 0.174 0.000 1.265 33 S CA -0.169 58.122 58.200 0.153 0.000 1.071 33 S CB 0.618 63.896 63.200 0.129 0.000 0.894 33 S HN 0.846 nan 8.310 nan 0.000 0.491 34 G N 3.077 111.927 108.800 0.083 0.000 3.088 34 G HA2 0.075 4.035 3.960 -0.001 0.000 0.217 34 G HA3 0.075 4.035 3.960 -0.001 0.000 0.217 34 G C 0.161 174.922 174.900 -0.231 0.000 1.159 34 G CA -0.244 44.818 45.100 -0.064 0.000 0.760 34 G HN 0.714 nan 8.290 nan 0.000 0.550 35 D N 1.980 122.305 120.400 -0.124 0.000 2.393 35 D HA 0.257 4.897 4.640 -0.001 0.000 0.232 35 D C 1.269 177.439 176.300 -0.216 0.000 1.192 35 D CA -0.256 53.657 54.000 -0.145 0.000 0.882 35 D CB 0.651 41.435 40.800 -0.027 0.000 1.038 35 D HN 0.198 nan 8.370 nan 0.000 0.499 39 V N -1.752 117.987 119.914 -0.291 0.000 2.548 39 V HA 0.067 4.186 4.120 -0.001 0.000 0.249 39 V C 0.745 176.585 176.094 -0.424 0.000 1.055 39 V CA 0.854 62.862 62.300 -0.486 0.000 1.065 39 V CB -0.706 30.525 31.823 -0.987 0.000 0.681 39 V HN 0.100 nan 8.190 nan 0.000 0.462 40 Y N 3.898 124.116 120.300 -0.137 0.000 2.480 40 Y HA 0.455 5.004 4.550 -0.001 0.000 0.341 40 Y C 1.222 177.077 175.900 -0.075 0.000 1.031 40 Y CA -0.870 57.167 58.100 -0.105 0.000 1.295 40 Y CB 0.083 38.470 38.460 -0.122 0.000 1.162 40 Y HN 0.403 nan 8.280 nan 0.000 0.523 41 R N 2.202 122.747 120.500 0.074 0.000 2.539 41 R HA 0.688 5.028 4.340 -0.001 0.000 0.275 41 R C 0.460 176.791 176.300 0.051 0.000 1.077 41 R CA -0.147 55.979 56.100 0.043 0.000 1.097 41 R CB 0.584 30.895 30.300 0.020 0.000 1.018 41 R HN 0.844 nan 8.270 nan 0.000 0.483 45 I N 2.101 122.716 120.570 0.074 0.000 2.133 45 I HA -0.052 4.118 4.170 -0.001 0.000 0.238 45 I C 2.615 178.731 176.117 -0.002 0.000 1.074 45 I CA 1.984 63.300 61.300 0.027 0.000 1.342 45 I CB -0.421 37.584 38.000 0.008 0.000 1.053 45 I HN 0.084 nan 8.210 nan 0.000 0.404 46 G N 0.059 108.845 108.800 -0.023 0.000 2.479 46 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.220 46 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.220 46 G C 1.522 176.413 174.900 -0.015 0.000 1.115 46 G CA 1.512 46.468 45.100 -0.241 0.000 0.757 46 G HN 0.496 nan 8.290 nan 0.000 0.560 47 T N -3.475 111.159 114.554 0.133 0.000 3.092 47 T HA 0.528 4.877 4.350 -0.001 0.000 0.258 47 T C 1.329 176.064 174.700 0.058 0.000 1.031 47 T CA 0.906 63.076 62.100 0.118 0.000 0.925 47 T CB 0.131 69.093 68.868 0.157 0.000 1.036 47 T HN 1.328 nan 8.240 nan 0.000 0.544 48 A N 1.104 123.945 122.820 0.035 0.000 2.640 48 A HA -0.212 4.107 4.320 -0.001 0.000 0.300 48 A C 0.448 178.049 177.584 0.028 0.000 1.499 48 A CA 1.074 53.125 52.037 0.023 0.000 0.759 48 A CB -2.470 16.544 19.000 0.022 0.000 1.048 48 A HN 0.804 nan 8.150 nan 0.000 0.450 49 K N -0.091 120.328 120.400 0.031 0.000 2.448 49 K HA 0.363 4.683 4.320 -0.001 0.000 0.278 49 K C 0.570 177.171 176.600 0.003 0.000 1.009 49 K CA -0.035 56.265 56.287 0.023 0.000 0.995 49 K CB 0.299 32.814 32.500 0.024 0.000 0.917 49 K HN 0.685 nan 8.250 nan 0.000 0.481 50 I N 3.940 124.507 120.570 -0.005 0.000 2.692 50 I HA -0.028 4.142 4.170 -0.001 0.000 0.284 50 I C 0.316 176.389 176.117 -0.073 0.000 1.159 50 I CA 0.051 61.328 61.300 -0.038 0.000 1.423 50 I CB 0.744 38.714 38.000 -0.051 0.000 1.380 50 I HN 0.797 nan 8.210 nan 0.000 0.580 51 T N 3.790 118.296 114.554 -0.081 0.000 2.902 51 T HA 0.478 4.828 4.350 -0.001 0.000 0.280 51 T C 1.056 175.682 174.700 -0.124 0.000 0.992 51 T CA -0.219 61.831 62.100 -0.083 0.000 1.015 51 T CB 1.685 70.517 68.868 -0.061 0.000 1.044 51 T HN 0.722 nan 8.240 nan 0.000 0.520 52 A N 0.111 122.867 122.820 -0.107 0.000 1.972 52 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 52 A C 2.237 179.755 177.584 -0.110 0.000 1.169 52 A CA 1.780 53.746 52.037 -0.119 0.000 0.635 52 A CB -1.034 17.916 19.000 -0.083 0.000 0.810 52 A HN 1.019 nan 8.150 nan 0.000 0.446 53 E N 0.168 120.316 120.200 -0.086 0.000 2.107 53 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 53 E C 0.656 177.206 176.600 -0.082 0.000 0.982 53 E CA 0.393 56.749 56.400 -0.073 0.000 0.809 53 E CB 0.013 29.679 29.700 -0.058 0.000 0.756 53 E HN 0.780 nan 8.360 nan 0.000 0.459 57 G N -0.423 108.354 108.800 -0.038 0.000 2.396 57 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.242 57 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.242 57 G C 0.477 175.379 174.900 0.004 0.000 1.069 57 G CA 0.225 45.313 45.100 -0.020 0.000 0.633 57 G HN 0.693 nan 8.290 nan 0.000 0.517 58 V N 4.590 124.521 119.914 0.028 0.000 2.540 58 V HA 0.357 4.477 4.120 -0.001 0.000 0.297 58 V C -0.925 175.277 176.094 0.181 0.000 1.024 58 V CA -0.355 61.995 62.300 0.083 0.000 1.105 58 V CB 0.893 32.780 31.823 0.106 0.000 0.938 58 V HN 0.419 nan 8.190 nan 0.000 0.482 59 P HA 0.272 nan 4.420 nan 0.000 0.280 59 P C -0.739 176.647 177.300 0.142 0.000 1.244 59 P CA -0.099 63.052 63.100 0.085 0.000 0.784 59 P CB 0.601 32.306 31.700 0.008 0.000 0.913 60 H N 1.774 120.717 119.070 -0.211 0.000 2.538 60 H HA 0.385 4.940 4.556 -0.001 0.000 0.353 60 H C -0.214 174.935 175.328 -0.299 0.000 1.109 60 H CA -0.547 55.420 56.048 -0.135 0.000 1.192 60 H CB 1.576 31.306 29.762 -0.053 0.000 1.555 60 H HN 0.599 nan 8.280 nan 0.000 0.518 61 H N 1.385 120.520 119.070 0.108 0.000 2.670 61 H HA 0.205 4.761 4.556 -0.001 0.000 0.361 61 H C -0.052 175.332 175.328 0.093 0.000 1.169 61 H CA -0.920 55.178 56.048 0.083 0.000 1.198 61 H CB 1.316 31.114 29.762 0.060 0.000 1.700 61 H HN 0.382 nan 8.280 nan 0.000 0.542 62 L N 0.339 121.676 121.223 0.191 0.000 3.938 62 L HA -0.155 4.185 4.340 -0.001 0.000 0.405 62 L C -1.227 175.653 176.870 0.016 0.000 1.202 62 L CA 0.400 55.311 54.840 0.118 0.000 0.920 62 L CB -1.671 40.532 42.059 0.239 0.000 2.054 62 L HN 0.520 nan 8.230 nan 0.000 0.815 63 I N 0.209 120.785 120.570 0.009 0.000 2.378 63 I HA 0.388 4.557 4.170 -0.001 0.000 0.291 63 I C 0.592 176.679 176.117 -0.051 0.000 0.992 63 I CA -0.366 60.919 61.300 -0.025 0.000 1.154 63 I CB 1.523 39.527 38.000 0.008 0.000 1.315 63 I HN 0.147 nan 8.210 nan 0.000 0.448 64 D N 4.743 125.095 120.400 -0.080 0.000 2.718 64 D HA -0.192 4.448 4.640 -0.001 0.000 0.242 64 D C 0.770 177.026 176.300 -0.074 0.000 1.123 64 D CA 0.849 54.810 54.000 -0.065 0.000 0.690 64 D CB -0.644 40.137 40.800 -0.031 0.000 1.059 64 D HN 0.739 nan 8.370 nan 0.000 0.429 65 I N -4.291 116.198 120.570 -0.135 0.000 4.154 65 I HA 0.203 4.372 4.170 -0.001 0.000 0.334 65 I C 0.226 176.273 176.117 -0.117 0.000 1.371 65 I CA -0.014 61.222 61.300 -0.107 0.000 1.110 65 I CB 0.520 38.456 38.000 -0.107 0.000 1.085 65 I HN -0.216 nan 8.210 nan 0.000 0.398 66 K N 2.603 122.897 120.400 -0.177 0.000 2.482 66 K HA 0.267 4.587 4.320 -0.001 0.000 0.251 66 K C -1.326 175.292 176.600 0.029 0.000 0.936 66 K CA -0.459 55.760 56.287 -0.113 0.000 0.791 66 K CB 2.532 34.861 32.500 -0.285 0.000 1.213 66 K HN 0.103 nan 8.250 nan 0.000 0.428 67 D N 4.318 124.779 120.400 0.100 0.000 2.424 67 D HA 0.036 4.675 4.640 -0.001 0.000 0.244 67 D C -1.351 175.098 176.300 0.249 0.000 1.134 67 D CA -1.322 52.758 54.000 0.134 0.000 0.881 67 D CB 1.314 42.165 40.800 0.085 0.000 1.191 67 D HN 0.108 nan 8.370 nan 0.000 0.445 68 P HA -0.168 nan 4.420 nan 0.000 0.224 68 P C 1.074 178.314 177.300 -0.100 0.000 1.142 68 P CA 0.897 63.967 63.100 -0.049 0.000 0.778 68 P CB 0.063 31.673 31.700 -0.150 0.000 0.764 69 S N -2.223 113.490 115.700 0.023 0.000 2.503 69 S HA 0.040 4.509 4.470 -0.001 0.000 0.217 69 S C 0.776 175.420 174.600 0.075 0.000 0.999 69 S CA -0.307 57.904 58.200 0.017 0.000 0.914 69 S CB -0.464 62.751 63.200 0.024 0.000 0.782 69 S HN 0.199 nan 8.310 nan 0.000 0.520 70 E N 2.190 122.489 120.200 0.165 0.000 2.314 70 E HA 0.447 4.797 4.350 -0.001 0.000 0.262 70 E C -0.268 176.518 176.600 0.310 0.000 1.093 70 E CA -0.393 56.131 56.400 0.206 0.000 0.908 70 E CB 1.054 30.873 29.700 0.200 0.000 1.091 70 E HN 0.458 nan 8.360 nan 0.000 0.425 71 S N 0.618 116.471 115.700 0.256 0.000 2.608 71 S HA 0.556 5.025 4.470 -0.001 0.000 0.291 71 S C -0.776 174.039 174.600 0.359 0.000 1.146 71 S CA -0.756 57.620 58.200 0.292 0.000 1.043 71 S CB 0.761 64.066 63.200 0.175 0.000 1.037 71 S HN 0.479 nan 8.310 nan 0.000 0.520 72 F N 2.603 122.666 119.950 0.190 0.000 2.959 72 F HA 0.410 4.936 4.527 -0.001 0.000 0.379 72 F C 0.245 176.172 175.800 0.212 0.000 1.215 72 F CA -0.489 57.601 58.000 0.150 0.000 1.190 72 F CB 0.998 40.029 39.000 0.053 0.000 1.574 72 F HN 0.905 nan 8.300 nan 0.000 0.575 73 S N 2.312 117.927 115.700 -0.141 0.000 2.634 73 S HA 0.208 4.678 4.470 -0.001 0.000 0.261 73 S C 1.247 175.595 174.600 -0.420 0.000 1.271 73 S CA -0.064 58.044 58.200 -0.153 0.000 0.985 73 S CB 1.481 64.613 63.200 -0.113 0.000 0.968 73 S HN 0.597 nan 8.310 nan 0.000 0.568 74 V N 1.445 121.072 119.914 -0.478 0.000 2.332 74 V HA -0.128 3.991 4.120 -0.001 0.000 0.248 74 V C 2.721 178.618 176.094 -0.329 0.000 1.055 74 V CA 2.628 64.505 62.300 -0.704 0.000 1.038 74 V CB -1.504 30.050 31.823 -0.448 0.000 0.651 74 V HN 1.032 nan 8.190 nan 0.000 0.450 75 A N -0.465 122.223 122.820 -0.220 0.000 1.908 75 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 75 A C 1.984 179.456 177.584 -0.186 0.000 1.181 75 A CA 2.003 53.956 52.037 -0.140 0.000 0.627 75 A CB -0.759 18.184 19.000 -0.094 0.000 0.818 75 A HN 0.662 nan 8.150 nan 0.000 0.445 76 D N -1.040 119.176 120.400 -0.307 0.000 2.097 76 D HA -0.157 4.483 4.640 -0.001 0.000 0.195 76 D C 1.705 177.788 176.300 -0.361 0.000 0.989 76 D CA 1.452 55.226 54.000 -0.377 0.000 0.827 76 D CB -0.472 39.936 40.800 -0.654 0.000 0.966 76 D HN 0.560 nan 8.370 nan 0.000 0.456 77 F N 1.571 121.141 119.950 -0.633 0.000 2.102 77 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 77 F C 2.628 178.428 175.800 -0.000 0.000 1.105 77 F CA 1.645 59.564 58.000 -0.136 0.000 1.239 77 F CB -0.045 38.989 39.000 0.058 0.000 0.991 77 F HN -0.133 nan 8.300 nan 0.000 0.474 78 Q N 0.228 119.873 119.800 -0.257 0.000 2.096 78 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 78 Q C 1.610 177.485 176.000 -0.208 0.000 0.982 78 Q CA 2.081 57.722 55.803 -0.270 0.000 0.850 78 Q CB -0.269 28.422 28.738 -0.077 0.000 0.901 78 Q HN 0.421 nan 8.270 nan 0.000 0.422 79 D N 0.110 120.428 120.400 -0.135 0.000 2.264 79 D HA -0.095 4.544 4.640 -0.001 0.000 0.208 79 D C 1.726 177.982 176.300 -0.073 0.000 0.966 79 D CA 0.789 54.741 54.000 -0.080 0.000 0.864 79 D CB 0.106 40.877 40.800 -0.049 0.000 0.933 79 D HN 0.348 nan 8.370 nan 0.000 0.499 80 L N -0.029 121.138 121.223 -0.094 0.000 2.298 80 L HA 0.140 4.480 4.340 -0.001 0.000 0.209 80 L C 2.370 179.164 176.870 -0.128 0.000 1.084 80 L CA 0.450 55.266 54.840 -0.041 0.000 0.816 80 L CB -0.084 42.037 42.059 0.102 0.000 0.967 80 L HN -0.076 nan 8.230 nan 0.000 0.460 81 A N -0.109 122.516 122.820 -0.325 0.000 1.874 81 A HA -0.125 4.194 4.320 -0.001 0.000 0.214 81 A C 2.312 179.778 177.584 -0.196 0.000 1.189 81 A CA 1.961 53.788 52.037 -0.350 0.000 0.615 81 A CB -0.832 17.728 19.000 -0.732 0.000 0.830 81 A HN 0.295 nan 8.150 nan 0.000 0.443 82 T N 1.029 115.491 114.554 -0.154 0.000 2.607 82 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 82 T C -0.140 174.555 174.700 -0.008 0.000 1.049 82 T CA 2.132 64.216 62.100 -0.026 0.000 1.162 82 T CB -1.372 67.492 68.868 -0.006 0.000 0.863 82 T HN 0.389 nan 8.240 nan 0.000 0.424 83 P HA 0.041 nan 4.420 nan 0.000 0.218 83 P C 1.636 178.918 177.300 -0.029 0.000 1.149 83 P CA 0.692 63.782 63.100 -0.016 0.000 0.817 83 P CB -0.156 31.534 31.700 -0.017 0.000 0.785 84 L N -1.181 120.000 121.223 -0.069 0.000 2.083 84 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 84 L C 2.253 179.048 176.870 -0.127 0.000 1.083 84 L CA 1.310 56.075 54.840 -0.126 0.000 0.752 84 L CB -0.527 41.419 42.059 -0.188 0.000 0.899 84 L HN -0.071 nan 8.230 nan 0.000 0.433 85 I N -0.833 119.688 120.570 -0.083 0.000 2.264 85 I HA -0.312 3.857 4.170 -0.001 0.000 0.248 85 I C 2.300 178.469 176.117 0.086 0.000 1.111 85 I CA 1.564 62.839 61.300 -0.041 0.000 1.382 85 I CB -0.356 37.629 38.000 -0.025 0.000 1.060 85 I HN 0.277 nan 8.210 nan 0.000 0.418 86 T N -0.107 114.502 114.554 0.093 0.000 2.812 86 T HA -0.137 4.212 4.350 -0.001 0.000 0.264 86 T C 1.691 176.435 174.700 0.074 0.000 1.042 86 T CA 1.153 63.322 62.100 0.115 0.000 1.140 86 T CB -0.204 68.702 68.868 0.062 0.000 0.870 86 T HN 0.407 nan 8.240 nan 0.000 0.445 87 E N 0.647 120.855 120.200 0.014 0.000 2.150 87 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 87 E C 2.023 178.614 176.600 -0.016 0.000 0.985 87 E CA 0.715 57.115 56.400 -0.001 0.000 0.814 87 E CB -0.221 29.466 29.700 -0.021 0.000 0.752 87 E HN 0.481 nan 8.360 nan 0.000 0.466 88 I N 0.538 121.068 120.570 -0.067 0.000 2.439 88 I HA -0.204 3.966 4.170 -0.001 0.000 0.251 88 I C 2.225 178.270 176.117 -0.120 0.000 1.139 88 I CA 0.818 62.050 61.300 -0.114 0.000 1.438 88 I CB -0.187 37.693 38.000 -0.200 0.000 1.085 88 I HN 0.188 nan 8.210 nan 0.000 0.427 89 H N 0.953 120.011 119.070 -0.020 0.000 2.462 89 H HA -0.038 4.518 4.556 -0.001 0.000 0.292 89 H C 1.921 177.246 175.328 -0.005 0.000 1.049 89 H CA 0.916 56.957 56.048 -0.011 0.000 1.334 89 H CB 0.181 29.939 29.762 -0.007 0.000 1.404 89 H HN 0.360 nan 8.280 nan 0.000 0.544 90 E N 0.738 121.002 120.200 0.105 0.000 2.204 90 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 90 E C 1.843 178.468 176.600 0.042 0.000 0.989 90 E CA 0.411 56.849 56.400 0.062 0.000 0.824 90 E CB 0.004 29.730 29.700 0.042 0.000 0.756 90 E HN 0.426 nan 8.360 nan 0.000 0.477 91 R N -0.412 120.106 120.500 0.030 0.000 2.297 91 R HA 0.060 4.400 4.340 -0.001 0.000 0.197 91 R C 0.982 177.294 176.300 0.020 0.000 0.943 91 R CA 0.528 56.641 56.100 0.022 0.000 1.038 91 R CB 0.398 30.709 30.300 0.018 0.000 0.957 91 R HN 0.202 nan 8.270 nan 0.000 0.484 92 G N 1.718 110.535 108.800 0.027 0.000 2.160 92 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.244 92 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.244 92 G C -0.151 174.754 174.900 0.007 0.000 1.022 92 G CA -0.100 45.019 45.100 0.031 0.000 0.741 92 G HN 0.104 nan 8.290 nan 0.000 0.508 93 R N -1.101 119.378 120.500 -0.035 0.000 2.828 93 R HA 0.727 5.067 4.340 -0.001 0.000 0.264 93 R C -0.404 175.800 176.300 -0.161 0.000 1.022 93 R CA -1.193 54.877 56.100 -0.051 0.000 1.021 93 R CB 1.355 31.638 30.300 -0.027 0.000 1.163 93 R HN 0.358 nan 8.270 nan 0.000 0.494 94 L N 4.012 125.183 121.223 -0.087 0.000 2.265 94 L HA 0.402 4.741 4.340 -0.001 0.000 0.289 94 L C -2.302 174.494 176.870 -0.123 0.000 1.033 94 L CA -1.939 52.804 54.840 -0.163 0.000 0.814 94 L CB 1.264 43.291 42.059 -0.053 0.000 1.203 94 L HN 0.352 nan 8.230 nan 0.000 0.423 95 P HA 0.145 nan 4.420 nan 0.000 0.276 95 P C -1.280 175.885 177.300 -0.225 0.000 1.235 95 P CA 0.150 63.134 63.100 -0.193 0.000 0.772 95 P CB 0.376 31.914 31.700 -0.271 0.000 0.871 96 F N 3.133 123.000 119.950 -0.139 0.000 2.449 96 F HA 0.315 4.841 4.527 -0.001 0.000 0.342 96 F C 0.305 176.048 175.800 -0.095 0.000 1.127 96 F CA -0.958 56.972 58.000 -0.117 0.000 0.975 96 F CB 1.774 40.709 39.000 -0.109 0.000 1.146 96 F HN 0.117 nan 8.300 nan 0.000 0.444 97 L N 6.162 127.405 121.223 0.034 0.000 2.264 97 L HA 0.627 4.967 4.340 -0.001 0.000 0.287 97 L C -1.048 175.861 176.870 0.065 0.000 1.039 97 L CA -0.386 54.488 54.840 0.057 0.000 0.829 97 L CB 0.659 42.729 42.059 0.018 0.000 1.211 97 L HN 0.315 nan 8.230 nan 0.000 0.427 98 V N 5.520 125.482 119.914 0.081 0.000 2.513 98 V HA 0.891 5.010 4.120 -0.001 0.000 0.299 98 V C 0.838 176.961 176.094 0.048 0.000 1.035 98 V CA 0.077 62.408 62.300 0.053 0.000 0.889 98 V CB 0.780 32.630 31.823 0.046 0.000 0.988 98 V HN 1.069 nan 8.190 nan 0.000 0.440 99 G N 3.201 112.015 108.800 0.025 0.000 2.601 99 G HA2 0.348 4.308 3.960 -0.001 0.000 0.261 99 G HA3 0.348 4.308 3.960 -0.001 0.000 0.261 99 G C 0.509 175.458 174.900 0.081 0.000 1.289 99 G CA -0.193 44.939 45.100 0.053 0.000 0.920 99 G HN 2.603 nan 8.290 nan 0.000 0.571 100 G N -3.235 105.627 108.800 0.102 0.000 2.712 100 G HA2 0.478 4.438 3.960 -0.001 0.000 0.683 100 G HA3 0.478 4.438 3.960 -0.001 0.000 0.683 100 G C 0.314 175.360 174.900 0.244 0.000 1.320 100 G CA 0.705 45.851 45.100 0.077 0.000 0.847 100 G HN 2.940 nan 8.290 nan 0.000 0.553 101 T N -1.605 113.051 114.554 0.170 0.000 2.918 101 T HA 0.619 4.968 4.350 -0.001 0.000 0.283 101 T C 1.924 176.860 174.700 0.394 0.000 1.001 101 T CA 0.486 62.739 62.100 0.256 0.000 1.041 101 T CB 1.481 70.442 68.868 0.155 0.000 1.028 101 T HN 2.111 nan 8.240 nan 0.000 0.511 102 G N 0.676 109.692 108.800 0.360 0.000 2.475 102 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.220 102 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.220 102 G C 1.346 176.610 174.900 0.606 0.000 1.125 102 G CA 0.670 46.149 45.100 0.632 0.000 0.755 102 G HN 0.737 nan 8.290 nan 0.000 0.565 103 L N -1.094 120.362 121.223 0.389 0.000 2.012 103 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 103 L C 2.713 179.845 176.870 0.436 0.000 1.073 103 L CA 1.266 56.327 54.840 0.368 0.000 0.748 103 L CB -0.277 41.954 42.059 0.286 0.000 0.891 103 L HN 0.250 nan 8.230 nan 0.000 0.431 104 Y N -1.055 119.374 120.300 0.215 0.000 2.286 104 Y HA -0.154 4.396 4.550 -0.001 0.000 0.293 104 Y C 2.426 178.551 175.900 0.375 0.000 1.124 104 Y CA 1.190 59.414 58.100 0.207 0.000 1.178 104 Y CB -0.869 37.437 38.460 -0.257 0.000 1.010 104 Y HN 0.085 nan 8.280 nan 0.000 0.536 105 V N -1.345 118.860 119.914 0.486 0.000 2.379 105 V HA -0.174 3.945 4.120 -0.001 0.000 0.245 105 V C 1.863 178.140 176.094 0.304 0.000 1.044 105 V CA 2.084 64.620 62.300 0.393 0.000 1.036 105 V CB -0.697 31.342 31.823 0.361 0.000 0.664 105 V HN 0.219 nan 8.190 nan 0.000 0.453 106 N N 1.691 120.624 118.700 0.388 0.000 2.223 106 N HA -0.002 4.737 4.740 -0.001 0.000 0.185 106 N C 1.896 177.528 175.510 0.203 0.000 1.016 106 N CA 1.893 55.157 53.050 0.357 0.000 0.863 106 N CB -0.646 38.235 38.487 0.656 0.000 0.983 106 N HN 0.658 nan 8.380 nan 0.000 0.429 107 A N 0.217 123.236 122.820 0.332 0.000 1.969 107 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 107 A C 2.384 180.006 177.584 0.063 0.000 1.169 107 A CA 1.064 53.262 52.037 0.269 0.000 0.635 107 A CB -0.425 18.782 19.000 0.345 0.000 0.810 107 A HN 0.114 nan 8.150 nan 0.000 0.445 108 V N 0.612 120.594 119.914 0.113 0.000 2.446 108 V HA -0.153 3.967 4.120 -0.001 0.000 0.244 108 V C 2.357 178.470 176.094 0.031 0.000 1.039 108 V CA 1.593 63.926 62.300 0.056 0.000 1.045 108 V CB -0.590 31.280 31.823 0.079 0.000 0.681 108 V HN 0.760 nan 8.190 nan 0.000 0.459 109 I N -1.945 118.579 120.570 -0.077 0.000 3.001 109 I HA -0.085 4.084 4.170 -0.001 0.000 0.268 109 I C 1.796 177.733 176.117 -0.301 0.000 1.267 109 I CA 1.708 62.914 61.300 -0.157 0.000 1.472 109 I CB -0.570 37.244 38.000 -0.309 0.000 1.089 109 I HN 0.365 nan 8.210 nan 0.000 0.468 110 H N 0.142 119.073 119.070 -0.231 0.000 2.986 110 H HA 0.247 4.802 4.556 -0.001 0.000 0.267 110 H C -0.065 175.039 175.328 -0.375 0.000 1.072 110 H CA -0.301 55.495 56.048 -0.420 0.000 1.202 110 H CB 0.509 29.708 29.762 -0.939 0.000 1.535 110 H HN 0.138 nan 8.280 nan 0.000 0.522 111 Q N 0.268 119.979 119.800 -0.149 0.000 2.451 111 Q HA -0.189 4.150 4.340 -0.001 0.000 0.305 111 Q C -0.955 175.058 176.000 0.022 0.000 1.345 111 Q CA 0.466 56.239 55.803 -0.051 0.000 0.854 111 Q CB -2.191 26.516 28.738 -0.052 0.000 1.162 111 Q HN 0.375 nan 8.270 nan 0.000 0.440 112 F N 1.042 121.054 119.950 0.103 0.000 2.629 112 F HA -0.070 4.456 4.527 -0.001 0.000 0.377 112 F C 2.226 178.044 175.800 0.030 0.000 1.101 112 F CA 0.642 58.682 58.000 0.067 0.000 1.301 112 F CB 0.075 39.119 39.000 0.074 0.000 1.062 112 F HN 0.272 nan 8.300 nan 0.000 0.583 113 N N 2.785 121.626 118.700 0.234 0.000 2.011 113 N HA -0.240 4.500 4.740 -0.001 0.000 0.199 113 N C 0.758 176.319 175.510 0.084 0.000 1.047 113 N CA 1.557 54.673 53.050 0.112 0.000 0.863 113 N CB -0.123 38.405 38.487 0.070 0.000 1.056 113 N HN 0.677 nan 8.380 nan 0.000 0.427 114 L N -0.532 120.733 121.223 0.070 0.000 3.717 114 L HA -0.172 4.167 4.340 -0.001 0.000 0.411 114 L C 0.323 177.198 176.870 0.009 0.000 1.233 114 L CA 0.009 54.867 54.840 0.031 0.000 0.917 114 L CB -2.031 40.054 42.059 0.044 0.000 1.902 114 L HN 0.366 nan 8.230 nan 0.000 0.894 115 G N -0.507 108.297 108.800 0.006 0.000 2.425 115 G HA2 0.463 4.422 3.960 -0.001 0.000 0.302 115 G HA3 0.463 4.422 3.960 -0.001 0.000 0.302 115 G C 0.128 175.023 174.900 -0.008 0.000 1.159 115 G CA -0.473 44.627 45.100 0.000 0.000 0.865 115 G HN 0.176 nan 8.290 nan 0.000 0.515 116 D N -0.574 119.822 120.400 -0.007 0.000 2.349 116 D HA 0.107 4.746 4.640 -0.001 0.000 0.239 116 D C -0.198 176.096 176.300 -0.011 0.000 1.315 116 D CA 0.613 54.608 54.000 -0.009 0.000 0.937 116 D CB 1.095 41.892 40.800 -0.005 0.000 1.133 116 D HN -0.001 nan 8.370 nan 0.000 0.489 117 I N 0.543 121.106 120.570 -0.011 0.000 2.466 117 I HA 0.240 4.410 4.170 -0.001 0.000 0.279 117 I C 0.157 176.271 176.117 -0.006 0.000 1.033 117 I CA -0.264 61.029 61.300 -0.012 0.000 1.123 117 I CB 1.209 39.198 38.000 -0.018 0.000 1.237 117 I HN 0.123 nan 8.210 nan 0.000 0.460 118 R N 4.246 124.745 120.500 -0.002 0.000 2.750 118 R HA 0.908 5.248 4.340 -0.001 0.000 0.281 118 R C -0.910 175.395 176.300 0.010 0.000 0.972 118 R CA -0.827 55.276 56.100 0.006 0.000 0.912 118 R CB 1.840 32.145 30.300 0.009 0.000 1.187 118 R HN 0.611 nan 8.270 nan 0.000 0.464 119 A N 2.759 125.592 122.820 0.021 0.000 2.362 119 A HA 0.113 4.432 4.320 -0.001 0.000 0.276 119 A C -0.452 177.164 177.584 0.054 0.000 1.153 119 A CA -0.307 51.752 52.037 0.037 0.000 0.813 119 A CB 0.449 19.484 19.000 0.058 0.000 1.081 119 A HN 0.767 nan 8.150 nan 0.000 0.507 120 D N 2.580 123.015 120.400 0.059 0.000 2.472 120 D HA -0.065 4.575 4.640 -0.001 0.000 0.248 120 D C 1.498 177.865 176.300 0.112 0.000 1.174 120 D CA 0.245 54.290 54.000 0.076 0.000 0.883 120 D CB 0.749 41.594 40.800 0.075 0.000 1.149 120 D HN 0.650 nan 8.370 nan 0.000 0.488 121 E N 3.234 123.485 120.200 0.084 0.000 2.265 121 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 121 E C 0.447 177.120 176.600 0.121 0.000 0.996 121 E CA 0.903 57.353 56.400 0.083 0.000 0.832 121 E CB 0.017 29.744 29.700 0.045 0.000 0.756 121 E HN 0.502 nan 8.360 nan 0.000 0.491 122 D N 0.459 120.942 120.400 0.139 0.000 2.123 122 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 122 D C 1.830 178.251 176.300 0.201 0.000 0.976 122 D CA 0.910 55.017 54.000 0.179 0.000 0.831 122 D CB -0.621 40.267 40.800 0.147 0.000 0.974 122 D HN 0.329 nan 8.370 nan 0.000 0.469 123 Y N 1.600 121.938 120.300 0.064 0.000 2.224 123 Y HA -0.164 4.386 4.550 -0.001 0.000 0.289 123 Y C 2.458 178.392 175.900 0.057 0.000 1.146 123 Y CA 1.327 59.452 58.100 0.042 0.000 1.182 123 Y CB 0.190 38.662 38.460 0.020 0.000 0.983 123 Y HN -0.213 nan 8.280 nan 0.000 0.524 124 R N -0.470 120.081 120.500 0.086 0.000 2.075 124 R HA -0.225 4.114 4.340 -0.001 0.000 0.232 124 R C 2.308 178.631 176.300 0.039 0.000 1.126 124 R CA 1.895 58.004 56.100 0.016 0.000 0.963 124 R CB -0.894 29.457 30.300 0.085 0.000 0.858 124 R HN 0.597 nan 8.270 nan 0.000 0.435 125 H N -0.032 119.028 119.070 -0.017 0.000 2.387 125 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 125 H C 1.964 177.274 175.328 -0.029 0.000 1.090 125 H CA 1.760 57.802 56.048 -0.009 0.000 1.332 125 H CB 0.142 29.911 29.762 0.012 0.000 1.386 125 H HN 0.376 nan 8.280 nan 0.000 0.516 126 E N 0.580 120.712 120.200 -0.112 0.000 2.077 126 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 126 E C 2.421 178.933 176.600 -0.147 0.000 0.989 126 E CA 1.016 57.306 56.400 -0.183 0.000 0.800 126 E CB 0.029 29.639 29.700 -0.149 0.000 0.746 126 E HN 0.531 nan 8.360 nan 0.000 0.452 127 L N 0.523 121.601 121.223 -0.241 0.000 2.056 127 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 127 L C 2.457 179.341 176.870 0.023 0.000 1.078 127 L CA 1.282 56.026 54.840 -0.160 0.000 0.749 127 L CB -0.398 41.503 42.059 -0.264 0.000 0.901 127 L HN 0.165 nan 8.230 nan 0.000 0.433 128 E N 0.409 120.620 120.200 0.017 0.000 2.077 128 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 128 E C 2.322 178.930 176.600 0.013 0.000 0.989 128 E CA 1.187 57.614 56.400 0.046 0.000 0.800 128 E CB -0.198 29.556 29.700 0.089 0.000 0.746 128 E HN 0.488 nan 8.360 nan 0.000 0.452 129 A N 0.810 123.618 122.820 -0.020 0.000 1.972 129 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 129 A C 1.945 179.500 177.584 -0.049 0.000 1.169 129 A CA 0.972 52.965 52.037 -0.074 0.000 0.635 129 A CB -0.643 18.255 19.000 -0.170 0.000 0.810 129 A HN 0.320 nan 8.150 nan 0.000 0.446 130 F N -0.205 119.691 119.950 -0.091 0.000 2.113 130 F HA -0.105 4.422 4.527 -0.001 0.000 0.297 130 F C 2.258 178.062 175.800 0.008 0.000 1.103 130 F CA 1.868 59.868 58.000 0.000 0.000 1.248 130 F CB -0.191 38.824 39.000 0.025 0.000 0.999 130 F HN 0.060 nan 8.300 nan 0.000 0.475 131 V N 1.021 121.065 119.914 0.216 0.000 2.720 131 V HA -0.261 3.859 4.120 -0.001 0.000 0.256 131 V C 2.042 178.070 176.094 -0.110 0.000 1.082 131 V CA 2.357 64.707 62.300 0.082 0.000 1.101 131 V CB -0.814 31.028 31.823 0.031 0.000 0.693 131 V HN 0.604 nan 8.190 nan 0.000 0.479 132 N N -1.187 117.421 118.700 -0.153 0.000 2.368 132 N HA -0.065 4.674 4.740 -0.001 0.000 0.176 132 N C 1.832 177.178 175.510 -0.273 0.000 1.021 132 N CA 1.191 54.126 53.050 -0.192 0.000 0.888 132 N CB 0.407 38.802 38.487 -0.154 0.000 0.995 132 N HN 0.436 nan 8.380 nan 0.000 0.437 133 S N -0.606 114.843 115.700 -0.418 0.000 2.436 133 S HA 0.098 4.568 4.470 -0.001 0.000 0.228 133 S C -0.429 173.589 174.600 -0.970 0.000 1.014 133 S CA 0.701 58.465 58.200 -0.726 0.000 0.950 133 S CB 0.103 62.727 63.200 -0.960 0.000 0.784 133 S HN 0.303 nan 8.310 nan 0.000 0.504 134 Y N -0.318 119.762 120.300 -0.366 0.000 2.634 134 Y HA 0.589 5.139 4.550 -0.001 0.000 0.340 134 Y C 0.893 176.673 175.900 -0.200 0.000 1.058 134 Y CA -1.558 56.341 58.100 -0.336 0.000 1.081 134 Y CB -0.101 38.014 38.460 -0.575 0.000 1.295 134 Y HN 0.023 nan 8.280 nan 0.000 0.487 135 G N 0.108 108.946 108.800 0.064 0.000 2.760 135 G HA2 0.145 4.104 3.960 -0.001 0.000 0.236 135 G HA3 0.145 4.104 3.960 -0.001 0.000 0.236 135 G C 0.828 175.764 174.900 0.061 0.000 1.243 135 G CA 0.091 45.212 45.100 0.035 0.000 0.850 135 G HN 0.647 nan 8.290 nan 0.000 0.595 136 V N 0.492 120.428 119.914 0.037 0.000 2.788 136 V HA -0.067 4.052 4.120 -0.001 0.000 0.251 136 V C 2.690 178.853 176.094 0.115 0.000 1.068 136 V CA 2.452 64.793 62.300 0.069 0.000 1.090 136 V CB -0.287 31.559 31.823 0.038 0.000 0.710 136 V HN 0.928 nan 8.190 nan 0.000 0.467 137 Q N -0.170 119.673 119.800 0.072 0.000 2.389 137 Q HA 0.107 4.447 4.340 -0.001 0.000 0.204 137 Q C 1.976 178.077 176.000 0.169 0.000 0.944 137 Q CA 1.347 57.200 55.803 0.084 0.000 0.908 137 Q CB -0.356 28.380 28.738 -0.004 0.000 1.002 137 Q HN 0.523 nan 8.270 nan 0.000 0.493 138 A N 1.352 124.274 122.820 0.170 0.000 1.930 138 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 138 A C 2.046 179.840 177.584 0.351 0.000 1.175 138 A CA 1.121 53.289 52.037 0.219 0.000 0.627 138 A CB -0.515 18.590 19.000 0.174 0.000 0.815 138 A HN 0.436 nan 8.150 nan 0.000 0.443 139 L N -1.094 120.370 121.223 0.402 0.000 2.201 139 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 139 L C 2.241 179.198 176.870 0.144 0.000 1.105 139 L CA 2.181 57.202 54.840 0.303 0.000 0.775 139 L CB -0.643 41.601 42.059 0.308 0.000 0.913 139 L HN 0.611 nan 8.230 nan 0.000 0.440 140 H N -0.741 118.384 119.070 0.093 0.000 2.372 140 H HA -0.093 4.462 4.556 -0.001 0.000 0.301 140 H C 1.345 176.695 175.328 0.037 0.000 1.065 140 H CA 1.585 57.665 56.048 0.054 0.000 1.364 140 H CB 0.296 30.086 29.762 0.047 0.000 1.406 140 H HN 0.387 nan 8.280 nan 0.000 0.521 141 D N 0.765 121.263 120.400 0.162 0.000 2.178 141 D HA -0.138 4.501 4.640 -0.001 0.000 0.202 141 D C 2.198 178.502 176.300 0.008 0.000 0.974 141 D CA 0.656 54.709 54.000 0.088 0.000 0.841 141 D CB -0.020 40.838 40.800 0.097 0.000 0.953 141 D HN 0.401 nan 8.370 nan 0.000 0.478 142 K N 0.750 121.143 120.400 -0.012 0.000 2.032 142 K HA -0.122 4.198 4.320 -0.001 0.000 0.209 142 K C 2.056 178.598 176.600 -0.097 0.000 1.048 142 K CA 0.703 56.934 56.287 -0.094 0.000 0.927 142 K CB -0.076 32.276 32.500 -0.247 0.000 0.712 142 K HN 0.073 nan 8.250 nan 0.000 0.441 143 L N 0.788 121.942 121.223 -0.115 0.000 2.156 143 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 143 L C 2.182 178.980 176.870 -0.122 0.000 1.095 143 L CA 1.671 56.439 54.840 -0.121 0.000 0.770 143 L CB -0.761 41.205 42.059 -0.155 0.000 0.914 143 L HN 0.273 nan 8.230 nan 0.000 0.439 144 S N -0.170 115.446 115.700 -0.140 0.000 2.419 144 S HA -0.218 4.251 4.470 -0.001 0.000 0.233 144 S C 1.962 176.536 174.600 -0.043 0.000 1.016 144 S CA 1.361 59.506 58.200 -0.091 0.000 0.974 144 S CB -0.143 63.030 63.200 -0.046 0.000 0.786 144 S HN 0.474 nan 8.310 nan 0.000 0.492 145 K N -0.106 120.271 120.400 -0.038 0.000 2.365 145 K HA 0.138 4.458 4.320 -0.001 0.000 0.197 145 K C 1.472 178.054 176.600 -0.029 0.000 1.042 145 K CA 0.412 56.684 56.287 -0.025 0.000 0.987 145 K CB 0.027 32.514 32.500 -0.022 0.000 0.779 145 K HN 0.347 nan 8.250 nan 0.000 0.484 146 I N 0.852 121.399 120.570 -0.039 0.000 4.057 146 I HA 0.055 4.224 4.170 -0.001 0.000 0.334 146 I C -0.876 175.221 176.117 -0.033 0.000 1.308 146 I CA 0.520 61.799 61.300 -0.035 0.000 1.125 146 I CB 0.481 38.459 38.000 -0.037 0.000 1.034 146 I HN 0.083 nan 8.210 nan 0.000 0.401 147 D N 0.544 120.921 120.400 -0.038 0.000 2.732 147 D HA 0.065 4.704 4.640 -0.001 0.000 0.203 147 D C -2.113 174.164 176.300 -0.039 0.000 1.342 147 D CA -0.543 53.437 54.000 -0.034 0.000 1.190 147 D CB 0.760 41.540 40.800 -0.034 0.000 1.406 147 D HN -0.034 nan 8.370 nan 0.000 0.597 148 P HA -0.196 nan 4.420 nan 0.000 0.218 148 P C 1.450 178.745 177.300 -0.009 0.000 1.148 148 P CA 0.805 63.894 63.100 -0.018 0.000 0.822 148 P CB 0.508 32.206 31.700 -0.003 0.000 0.784 149 K N 0.485 120.881 120.400 -0.007 0.000 2.009 149 K HA -0.159 4.160 4.320 -0.001 0.000 0.210 149 K C 2.186 178.786 176.600 0.001 0.000 1.049 149 K CA 1.818 58.105 56.287 0.001 0.000 0.929 149 K CB -0.624 31.875 32.500 -0.002 0.000 0.714 149 K HN -0.021 nan 8.250 nan 0.000 0.440 150 A N 0.994 123.807 122.820 -0.013 0.000 1.898 150 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 150 A C 2.328 179.900 177.584 -0.020 0.000 1.181 150 A CA 1.803 53.832 52.037 -0.014 0.000 0.620 150 A CB -0.793 18.192 19.000 -0.024 0.000 0.819 150 A HN 0.527 nan 8.150 nan 0.000 0.442 151 A N 0.225 123.006 122.820 -0.065 0.000 1.849 151 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 151 A C 2.473 180.091 177.584 0.057 0.000 1.202 151 A CA 2.434 54.382 52.037 -0.149 0.000 0.629 151 A CB -1.296 17.570 19.000 -0.223 0.000 0.834 151 A HN 1.265 nan 8.150 nan 0.000 0.447 152 A N -0.903 121.967 122.820 0.083 0.000 2.234 152 A HA 0.240 4.560 4.320 -0.001 0.000 0.216 152 A C 2.003 179.650 177.584 0.105 0.000 1.167 152 A CA 1.736 53.846 52.037 0.122 0.000 0.698 152 A CB -0.689 18.356 19.000 0.075 0.000 0.779 152 A HN 1.175 nan 8.150 nan 0.000 0.475 153 A N -0.984 121.887 122.820 0.085 0.000 2.308 153 A HA 0.547 4.867 4.320 -0.001 0.000 0.217 153 A C 0.493 178.132 177.584 0.091 0.000 1.216 153 A CA 0.097 52.175 52.037 0.068 0.000 0.864 153 A CB -0.041 18.982 19.000 0.038 0.000 0.902 153 A HN 0.397 nan 8.150 nan 0.000 0.499 154 I N -0.784 119.880 120.570 0.157 0.000 2.534 154 I HA 0.198 4.367 4.170 -0.001 0.000 0.288 154 I C -0.179 176.116 176.117 0.297 0.000 1.077 154 I CA -0.631 60.782 61.300 0.188 0.000 1.051 154 I CB 1.706 39.798 38.000 0.152 0.000 1.234 154 I HN 0.239 nan 8.210 nan 0.000 0.425 155 H N 7.624 126.745 119.070 0.085 0.000 2.964 155 H HA 0.066 4.621 4.556 -0.001 0.000 0.328 155 H C -1.409 173.922 175.328 0.005 0.000 1.030 155 H CA -1.221 54.836 56.048 0.016 0.000 1.445 155 H CB 1.433 31.199 29.762 0.005 0.000 1.449 155 H HN 0.366 nan 8.280 nan 0.000 0.581 156 P HA -0.159 nan 4.420 nan 0.000 0.220 156 P C 0.489 177.685 177.300 -0.175 0.000 1.144 156 P CA 1.204 64.077 63.100 -0.378 0.000 0.800 156 P CB 0.311 31.621 31.700 -0.651 0.000 0.772 157 N N -0.579 117.906 118.700 -0.359 0.000 2.515 157 N HA -0.065 4.675 4.740 -0.001 0.000 0.185 157 N C 0.831 176.375 175.510 0.057 0.000 1.109 157 N CA 0.364 53.340 53.050 -0.122 0.000 0.903 157 N CB -0.734 37.653 38.487 -0.168 0.000 0.969 157 N HN 0.021 nan 8.380 nan 0.000 0.450 158 N N 0.623 119.352 118.700 0.049 0.000 3.324 158 N HA -0.028 4.712 4.740 -0.001 0.000 0.302 158 N C 0.414 175.921 175.510 -0.004 0.000 1.360 158 N CA -0.354 52.702 53.050 0.009 0.000 1.190 158 N CB -0.378 38.137 38.487 0.047 0.000 1.462 158 N HN 0.335 nan 8.380 nan 0.000 0.532 159 Y N -0.264 120.066 120.300 0.050 0.000 2.315 159 Y HA -0.101 4.449 4.550 -0.001 0.000 0.288 159 Y C 2.100 178.029 175.900 0.048 0.000 1.154 159 Y CA 0.839 58.974 58.100 0.058 0.000 1.229 159 Y CB -0.276 38.214 38.460 0.051 0.000 0.980 159 Y HN 0.066 nan 8.280 nan 0.000 0.540 160 R N 1.192 121.308 120.500 -0.641 0.000 2.081 160 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 160 R C 2.531 178.759 176.300 -0.120 0.000 1.131 160 R CA 1.827 57.698 56.100 -0.383 0.000 0.960 160 R CB -0.506 29.514 30.300 -0.466 0.000 0.856 160 R HN 0.512 nan 8.270 nan 0.000 0.436 161 R N -0.602 119.840 120.500 -0.096 0.000 2.189 161 R HA -0.003 4.337 4.340 -0.001 0.000 0.218 161 R C 1.594 177.901 176.300 0.012 0.000 1.074 161 R CA 0.910 56.994 56.100 -0.026 0.000 0.991 161 R CB 0.136 30.430 30.300 -0.011 0.000 0.883 161 R HN 0.109 nan 8.270 nan 0.000 0.457 162 V N 0.742 120.679 119.914 0.039 0.000 2.488 162 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 162 V C 2.189 178.308 176.094 0.043 0.000 1.046 162 V CA 1.370 63.701 62.300 0.051 0.000 1.053 162 V CB -0.198 31.690 31.823 0.108 0.000 0.679 162 V HN 0.308 nan 8.190 nan 0.000 0.458 163 I N 0.190 120.799 120.570 0.065 0.000 2.286 163 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 163 I C 2.736 178.881 176.117 0.047 0.000 1.115 163 I CA 1.518 62.850 61.300 0.053 0.000 1.392 163 I CB -0.325 37.727 38.000 0.086 0.000 1.065 163 I HN 0.273 nan 8.210 nan 0.000 0.418 164 R N 1.857 122.378 120.500 0.036 0.000 2.091 164 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 164 R C 2.178 178.500 176.300 0.037 0.000 1.136 164 R CA 2.026 58.146 56.100 0.034 0.000 0.959 164 R CB -0.769 29.540 30.300 0.015 0.000 0.856 164 R HN 0.318 nan 8.270 nan 0.000 0.437 165 A N 0.545 123.381 122.820 0.025 0.000 1.902 165 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 165 A C 2.283 179.886 177.584 0.032 0.000 1.181 165 A CA 1.623 53.670 52.037 0.017 0.000 0.623 165 A CB -0.616 18.382 19.000 -0.003 0.000 0.818 165 A HN 0.376 nan 8.150 nan 0.000 0.443 166 L N -0.765 120.490 121.223 0.053 0.000 2.201 166 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 166 L C 2.480 179.479 176.870 0.214 0.000 1.105 166 L CA 1.277 56.183 54.840 0.110 0.000 0.775 166 L CB -0.513 41.604 42.059 0.097 0.000 0.913 166 L HN 0.465 nan 8.230 nan 0.000 0.440 167 E N 0.364 120.681 120.200 0.195 0.000 2.072 167 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 167 E C 2.330 178.973 176.600 0.071 0.000 0.982 167 E CA 0.934 57.457 56.400 0.206 0.000 0.803 167 E CB -0.016 29.785 29.700 0.169 0.000 0.755 167 E HN 0.472 nan 8.360 nan 0.000 0.453 168 I N 1.206 121.803 120.570 0.046 0.000 2.286 168 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 168 I C 2.359 178.470 176.117 -0.010 0.000 1.115 168 I CA 1.090 62.397 61.300 0.012 0.000 1.392 168 I CB -0.206 37.800 38.000 0.009 0.000 1.065 168 I HN 0.113 nan 8.210 nan 0.000 0.418 169 I N 0.578 121.143 120.570 -0.008 0.000 2.202 169 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 169 I C 2.633 178.709 176.117 -0.070 0.000 1.091 169 I CA 1.262 62.544 61.300 -0.030 0.000 1.368 169 I CB -0.446 37.542 38.000 -0.020 0.000 1.058 169 I HN 0.187 nan 8.210 nan 0.000 0.410 170 K N 1.361 121.694 120.400 -0.112 0.000 2.211 170 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 170 K C 2.090 178.590 176.600 -0.167 0.000 1.047 170 K CA 1.233 57.377 56.287 -0.239 0.000 0.935 170 K CB -0.030 32.139 32.500 -0.552 0.000 0.728 170 K HN 0.345 nan 8.250 nan 0.000 0.452 171 L N -0.056 121.107 121.223 -0.100 0.000 2.056 171 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 171 L C 2.254 179.086 176.870 -0.064 0.000 1.078 171 L CA 1.354 56.151 54.840 -0.071 0.000 0.749 171 L CB -0.298 41.737 42.059 -0.040 0.000 0.901 171 L HN 0.145 nan 8.230 nan 0.000 0.433 172 T N -0.286 114.233 114.554 -0.058 0.000 3.380 172 T HA 0.173 4.523 4.350 -0.001 0.000 0.250 172 T C 0.553 175.220 174.700 -0.055 0.000 1.082 172 T CA 0.085 62.155 62.100 -0.050 0.000 0.968 172 T CB -0.527 68.317 68.868 -0.040 0.000 1.027 172 T HN 0.359 nan 8.240 nan 0.000 0.575 189 P HA 0.184 nan 4.420 nan 0.000 0.245 189 P C -0.209 176.898 177.300 -0.323 0.000 1.206 189 P CA 0.276 63.219 63.100 -0.262 0.000 0.781 189 P CB -0.018 31.448 31.700 -0.391 0.000 0.994 190 Y N 0.315 120.571 120.300 -0.075 0.000 2.432 190 Y HA 0.321 4.871 4.550 -0.001 0.000 0.322 190 Y C 1.282 177.134 175.900 -0.079 0.000 1.246 190 Y CA -1.113 56.938 58.100 -0.082 0.000 1.268 190 Y CB 0.301 38.710 38.460 -0.085 0.000 1.276 190 Y HN -0.235 nan 8.280 nan 0.000 0.499 191 N N 2.573 121.336 118.700 0.105 0.000 2.868 191 N HA 0.096 4.836 4.740 -0.001 0.000 0.252 191 N C -1.507 174.004 175.510 0.002 0.000 1.130 191 N CA -0.030 53.030 53.050 0.016 0.000 1.026 191 N CB -0.413 38.064 38.487 -0.016 0.000 1.335 191 N HN 0.673 nan 8.380 nan 0.000 0.516 192 L N 2.825 124.049 121.223 0.000 0.000 2.325 192 L HA 0.564 4.903 4.340 -0.001 0.000 0.279 192 L C -0.585 176.245 176.870 -0.068 0.000 1.054 192 L CA -0.470 54.340 54.840 -0.051 0.000 0.804 192 L CB 1.181 43.214 42.059 -0.044 0.000 1.200 192 L HN 0.052 nan 8.230 nan 0.000 0.436 196 G N 4.692 113.110 108.800 -0.637 0.000 2.513 196 G HA2 0.729 4.688 3.960 -0.001 0.000 0.317 196 G HA3 0.729 4.688 3.960 -0.001 0.000 0.317 196 G C -1.242 173.577 174.900 -0.135 0.000 1.277 196 G CA -0.909 43.614 45.100 -0.961 0.000 0.955 196 G HN 0.618 nan 8.290 nan 0.000 0.484 197 L N 2.121 123.395 121.223 0.084 0.000 2.287 197 L HA 0.553 4.893 4.340 -0.001 0.000 0.287 197 L C 0.222 177.342 176.870 0.417 0.000 1.022 197 L CA -0.597 54.402 54.840 0.266 0.000 0.814 197 L CB 1.708 43.849 42.059 0.137 0.000 1.217 197 L HN 0.509 nan 8.230 nan 0.000 0.420 201 R N 1.483 121.862 120.500 -0.201 0.000 2.171 201 R HA -0.238 4.102 4.340 -0.001 0.000 0.232 201 R C 1.045 177.068 176.300 -0.463 0.000 1.116 201 R CA 2.838 58.704 56.100 -0.391 0.000 0.901 201 R CB -0.479 29.624 30.300 -0.329 0.000 0.850 201 R HN 0.579 nan 8.270 nan 0.000 0.431 202 D N -0.665 119.588 120.400 -0.244 0.000 2.149 202 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 202 D C 1.988 178.266 176.300 -0.036 0.000 0.990 202 D CA 1.519 55.456 54.000 -0.105 0.000 0.839 202 D CB -0.338 40.440 40.800 -0.036 0.000 0.948 202 D HN 0.154 nan 8.370 nan 0.000 0.460 203 V N 0.809 120.696 119.914 -0.046 0.000 2.261 203 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 203 V C 2.470 178.579 176.094 0.025 0.000 1.047 203 V CA 1.165 63.465 62.300 -0.001 0.000 1.015 203 V CB -0.514 31.308 31.823 -0.002 0.000 0.642 203 V HN 0.140 nan 8.190 nan 0.000 0.446 204 L N -0.833 120.386 121.223 -0.007 0.000 2.042 204 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 204 L C 2.380 179.360 176.870 0.183 0.000 1.076 204 L CA 2.173 57.046 54.840 0.055 0.000 0.749 204 L CB -0.758 41.304 42.059 0.006 0.000 0.893 204 L HN 0.309 nan 8.230 nan 0.000 0.432 205 Y N 0.185 120.505 120.300 0.034 0.000 2.145 205 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 205 Y C 2.553 178.468 175.900 0.024 0.000 1.145 205 Y CA 1.202 59.320 58.100 0.030 0.000 1.148 205 Y CB -1.142 37.332 38.460 0.024 0.000 0.981 205 Y HN 0.309 nan 8.280 nan 0.000 0.507 206 D N -0.382 120.132 120.400 0.190 0.000 2.117 206 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 206 D C 2.277 178.625 176.300 0.081 0.000 0.987 206 D CA 1.193 55.256 54.000 0.105 0.000 0.829 206 D CB -0.300 40.544 40.800 0.073 0.000 0.961 206 D HN 0.259 nan 8.370 nan 0.000 0.460 207 R N -0.082 120.470 120.500 0.087 0.000 2.148 207 R HA 0.050 4.389 4.340 -0.001 0.000 0.227 207 R C 2.315 178.658 176.300 0.070 0.000 1.103 207 R CA 0.469 56.610 56.100 0.068 0.000 0.983 207 R CB -0.058 30.284 30.300 0.069 0.000 0.874 207 R HN 0.265 nan 8.270 nan 0.000 0.451 208 I N 0.779 121.406 120.570 0.096 0.000 2.406 208 I HA -0.206 3.964 4.170 -0.001 0.000 0.249 208 I C 1.515 177.654 176.117 0.037 0.000 1.122 208 I CA 0.812 62.160 61.300 0.079 0.000 1.431 208 I CB -0.206 37.862 38.000 0.114 0.000 1.087 208 I HN 0.152 nan 8.210 nan 0.000 0.424 209 N N 0.986 119.706 118.700 0.034 0.000 2.142 209 N HA -0.199 4.541 4.740 -0.001 0.000 0.186 209 N C 1.946 177.458 175.510 0.002 0.000 1.023 209 N CA 1.061 54.115 53.050 0.006 0.000 0.852 209 N CB -0.420 38.072 38.487 0.008 0.000 0.998 209 N HN 0.197 nan 8.380 nan 0.000 0.424 210 R N 1.828 122.336 120.500 0.013 0.000 2.115 210 R HA 0.092 4.432 4.340 -0.001 0.000 0.230 210 R C 2.014 178.314 176.300 -0.001 0.000 1.111 210 R CA 1.010 57.114 56.100 0.005 0.000 0.976 210 R CB -0.365 29.943 30.300 0.012 0.000 0.870 210 R HN 0.083 nan 8.270 nan 0.000 0.445 211 R N -0.018 120.486 120.500 0.007 0.000 2.081 211 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 211 R C 1.960 178.249 176.300 -0.018 0.000 1.131 211 R CA 1.719 57.820 56.100 0.001 0.000 0.960 211 R CB -0.372 29.937 30.300 0.014 0.000 0.856 211 R HN 0.202 nan 8.270 nan 0.000 0.436 212 V N 1.621 121.520 119.914 -0.024 0.000 2.295 212 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 212 V C 1.845 177.910 176.094 -0.049 0.000 1.049 212 V CA 2.072 64.344 62.300 -0.045 0.000 1.024 212 V CB -0.489 31.305 31.823 -0.049 0.000 0.648 212 V HN 0.307 nan 8.190 nan 0.000 0.447 213 D N -0.534 119.843 120.400 -0.038 0.000 2.123 213 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 213 D C 1.526 177.804 176.300 -0.038 0.000 0.992 213 D CA 0.808 54.784 54.000 -0.040 0.000 0.833 213 D CB -0.238 40.544 40.800 -0.029 0.000 0.954 213 D HN 0.534 nan 8.370 nan 0.000 0.455 217 E N 1.057 121.231 120.200 -0.043 0.000 2.077 217 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 217 E C 1.764 178.348 176.600 -0.027 0.000 0.989 217 E CA 1.734 58.114 56.400 -0.033 0.000 0.800 217 E CB 0.055 29.738 29.700 -0.028 0.000 0.746 217 E HN 0.672 nan 8.360 nan 0.000 0.452 218 E N -0.817 119.367 120.200 -0.027 0.000 2.274 218 E HA -0.033 4.317 4.350 -0.001 0.000 0.194 218 E C 0.849 177.440 176.600 -0.015 0.000 0.996 218 E CA 0.533 56.922 56.400 -0.019 0.000 0.840 218 E CB 0.401 30.090 29.700 -0.017 0.000 0.772 218 E HN 0.356 nan 8.360 nan 0.000 0.491 219 G N 0.440 109.227 108.800 -0.021 0.000 2.148 219 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.120 219 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.120 219 G C 0.546 175.437 174.900 -0.014 0.000 1.034 219 G CA 0.056 45.148 45.100 -0.013 0.000 0.710 219 G HN 0.156 nan 8.290 nan 0.000 0.495 220 L N 0.987 122.186 121.223 -0.041 0.000 1.991 220 L HA -0.073 4.267 4.340 -0.001 0.000 0.221 220 L C 2.756 179.606 176.870 -0.033 0.000 1.079 220 L CA 2.942 57.742 54.840 -0.067 0.000 0.778 220 L CB -0.608 41.379 42.059 -0.120 0.000 0.893 220 L HN 0.477 nan 8.230 nan 0.000 0.437 221 I N -0.452 120.096 120.570 -0.036 0.000 2.151 221 I HA -0.363 3.807 4.170 -0.001 0.000 0.243 221 I C 2.203 178.339 176.117 0.033 0.000 1.080 221 I CA 1.786 63.082 61.300 -0.007 0.000 1.339 221 I CB -0.756 37.223 38.000 -0.034 0.000 1.039 221 I HN 0.388 nan 8.210 nan 0.000 0.409 222 D N 0.412 120.827 120.400 0.026 0.000 2.117 222 D HA -0.224 4.416 4.640 -0.001 0.000 0.197 222 D C 2.037 178.380 176.300 0.071 0.000 0.987 222 D CA 1.333 55.357 54.000 0.041 0.000 0.829 222 D CB -0.216 40.602 40.800 0.029 0.000 0.961 222 D HN 0.471 nan 8.370 nan 0.000 0.460 223 E N 0.670 120.919 120.200 0.082 0.000 2.118 223 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 223 E C 1.982 178.712 176.600 0.216 0.000 0.992 223 E CA 1.040 57.523 56.400 0.138 0.000 0.804 223 E CB 0.079 29.868 29.700 0.148 0.000 0.741 223 E HN 0.156 nan 8.360 nan 0.000 0.458 224 A N 1.261 124.212 122.820 0.218 0.000 1.873 224 A HA -0.163 4.157 4.320 -0.001 0.000 0.215 224 A C 2.016 179.743 177.584 0.239 0.000 1.186 224 A CA 1.513 53.748 52.037 0.331 0.000 0.616 224 A CB -0.331 18.835 19.000 0.278 0.000 0.823 224 A HN 0.133 nan 8.150 nan 0.000 0.442 225 K N 0.045 120.514 120.400 0.116 0.000 2.160 225 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 225 K C 2.010 178.686 176.600 0.126 0.000 1.047 225 K CA 1.744 58.072 56.287 0.070 0.000 0.930 225 K CB -0.170 32.348 32.500 0.030 0.000 0.720 225 K HN 0.458 nan 8.250 nan 0.000 0.450 226 K N 0.698 121.172 120.400 0.123 0.000 2.057 226 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 226 K C 2.107 178.781 176.600 0.122 0.000 1.050 226 K CA 1.039 57.389 56.287 0.105 0.000 0.935 226 K CB -0.101 32.452 32.500 0.087 0.000 0.715 226 K HN 0.079 nan 8.250 nan 0.000 0.439 227 L N -0.279 121.046 121.223 0.170 0.000 2.093 227 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 227 L C 2.436 179.432 176.870 0.209 0.000 1.085 227 L CA 1.088 56.033 54.840 0.174 0.000 0.755 227 L CB -0.408 41.774 42.059 0.205 0.000 0.904 227 L HN 0.170 nan 8.230 nan 0.000 0.435 228 Y N 0.827 121.158 120.300 0.051 0.000 2.163 228 Y HA -0.279 4.270 4.550 -0.001 0.000 0.288 228 Y C 2.385 178.235 175.900 -0.083 0.000 1.136 228 Y CA 1.800 59.815 58.100 -0.141 0.000 1.147 228 Y CB -0.057 38.188 38.460 -0.358 0.000 0.987 228 Y HN 0.142 nan 8.280 nan 0.000 0.509 229 D N -0.083 120.400 120.400 0.137 0.000 2.178 229 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 229 D C 1.915 178.215 176.300 0.001 0.000 0.980 229 D CA 1.273 55.308 54.000 0.059 0.000 0.842 229 D CB -0.143 40.702 40.800 0.074 0.000 0.948 229 D HN 0.573 nan 8.370 nan 0.000 0.472 230 R N -0.940 119.568 120.500 0.013 0.000 2.323 230 R HA 0.185 4.525 4.340 -0.001 0.000 0.198 230 R C 1.305 177.588 176.300 -0.028 0.000 0.988 230 R CA 0.857 56.957 56.100 -0.000 0.000 1.041 230 R CB -0.108 30.202 30.300 0.017 0.000 0.926 230 R HN 0.033 nan 8.270 nan 0.000 0.476 231 G N 1.052 109.809 108.800 -0.072 0.000 2.131 231 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.223 231 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.223 231 G C -0.094 174.766 174.900 -0.066 0.000 0.990 231 G CA -0.226 44.811 45.100 -0.106 0.000 0.671 231 G HN 0.201 nan 8.290 nan 0.000 0.521 232 I N 0.891 121.455 120.570 -0.011 0.000 2.452 232 I HA 0.503 4.673 4.170 -0.001 0.000 0.287 232 I C 0.804 176.984 176.117 0.105 0.000 1.079 232 I CA 0.266 61.586 61.300 0.033 0.000 1.387 232 I CB 0.932 38.959 38.000 0.046 0.000 1.404 232 I HN 0.399 nan 8.210 nan 0.000 0.522 233 R N 5.119 125.650 120.500 0.052 0.000 2.629 233 R HA 0.207 4.546 4.340 -0.001 0.000 0.266 233 R C -0.988 175.324 176.300 0.021 0.000 1.051 233 R CA -0.446 55.711 56.100 0.094 0.000 0.895 233 R CB 1.340 31.677 30.300 0.062 0.000 1.246 233 R HN 0.616 nan 8.270 nan 0.000 0.459 234 D N 0.468 120.875 120.400 0.011 0.000 2.837 234 D HA -0.177 4.462 4.640 -0.001 0.000 0.230 234 D C -0.733 175.549 176.300 -0.031 0.000 1.152 234 D CA 1.021 55.015 54.000 -0.010 0.000 0.736 234 D CB -1.492 39.313 40.800 0.007 0.000 1.084 234 D HN 0.365 nan 8.370 nan 0.000 0.429 235 C N -0.199 119.059 119.300 -0.070 0.000 2.401 235 C HA 0.289 4.748 4.460 -0.001 0.000 0.356 235 C C 2.121 177.043 174.990 -0.114 0.000 1.192 235 C CA -0.689 58.281 59.018 -0.081 0.000 2.028 235 C CB 1.857 29.531 27.740 -0.111 0.000 2.344 235 C HN 0.358 nan 8.230 nan 0.000 0.525 236 Q N 1.263 121.019 119.800 -0.075 0.000 2.014 236 Q HA -0.201 4.139 4.340 -0.001 0.000 0.207 236 Q C 2.176 178.055 176.000 -0.203 0.000 0.993 236 Q CA 2.922 58.696 55.803 -0.050 0.000 0.850 236 Q CB -0.192 28.610 28.738 0.105 0.000 0.916 236 Q HN 0.969 nan 8.270 nan 0.000 0.417 237 S N -0.547 114.854 115.700 -0.498 0.000 2.368 237 S HA -0.178 4.292 4.470 -0.001 0.000 0.226 237 S C 1.896 176.162 174.600 -0.557 0.000 1.044 237 S CA 1.835 59.538 58.200 -0.828 0.000 1.062 237 S CB -0.925 61.549 63.200 -1.210 0.000 0.931 237 S HN 0.297 nan 8.310 nan 0.000 0.440 238 V N 1.686 121.321 119.914 -0.465 0.000 3.217 238 V HA 0.034 4.154 4.120 -0.001 0.000 0.264 238 V C 2.353 178.236 176.094 -0.352 0.000 1.135 238 V CA 1.365 63.377 62.300 -0.482 0.000 1.142 238 V CB -0.737 30.749 31.823 -0.563 0.000 0.754 238 V HN 0.563 nan 8.190 nan 0.000 0.484 239 Q N 0.021 119.688 119.800 -0.223 0.000 2.403 239 Q HA 0.298 4.637 4.340 -0.001 0.000 0.203 239 Q C 1.022 176.975 176.000 -0.078 0.000 0.932 239 Q CA 0.187 55.914 55.803 -0.127 0.000 0.945 239 Q CB 0.218 28.910 28.738 -0.076 0.000 1.045 239 Q HN 0.620 nan 8.270 nan 0.000 0.511 240 A N 1.160 123.937 122.820 -0.072 0.000 2.483 240 A HA 0.019 4.338 4.320 -0.001 0.000 0.238 240 A C 0.364 177.935 177.584 -0.021 0.000 1.070 240 A CA -0.126 51.897 52.037 -0.023 0.000 0.770 240 A CB 0.003 19.026 19.000 0.038 0.000 1.008 240 A HN 0.513 nan 8.150 nan 0.000 0.497 241 I N 2.137 122.649 120.570 -0.097 0.000 2.872 241 I HA 0.216 4.385 4.170 -0.001 0.000 0.278 241 I C 1.011 177.050 176.117 -0.131 0.000 1.005 241 I CA 1.070 62.294 61.300 -0.127 0.000 2.196 241 I CB -0.738 37.127 38.000 -0.226 0.000 1.438 241 I HN 0.734 nan 8.210 nan 0.000 0.935 242 G N 0.755 109.499 108.800 -0.093 0.000 4.211 242 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.192 242 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.192 242 G C 0.181 174.869 174.900 -0.354 0.000 0.951 242 G CA -0.066 44.916 45.100 -0.197 0.000 0.804 242 G HN 0.450 nan 8.290 nan 0.000 0.489 243 Y N 1.015 121.263 120.300 -0.087 0.000 2.512 243 Y HA 0.169 4.718 4.550 -0.001 0.000 0.268 243 Y C 2.477 178.317 175.900 -0.100 0.000 1.102 243 Y CA 0.633 58.683 58.100 -0.083 0.000 1.261 243 Y CB 0.544 38.901 38.460 -0.172 0.000 1.250 243 Y HN 0.197 nan 8.280 nan 0.000 0.506 244 K N 0.748 121.150 120.400 0.005 0.000 2.097 244 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 244 K C 0.233 176.888 176.600 0.091 0.000 1.050 244 K CA 1.126 57.412 56.287 -0.002 0.000 0.938 244 K CB -0.211 32.277 32.500 -0.020 0.000 0.718 244 K HN 0.084 nan 8.250 nan 0.000 0.442 248 D N 0.787 121.312 120.400 0.208 0.000 2.117 248 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 248 D C 1.561 177.902 176.300 0.069 0.000 0.987 248 D CA 1.946 56.018 54.000 0.121 0.000 0.829 248 D CB -0.225 40.639 40.800 0.107 0.000 0.961 248 D HN 0.378 nan 8.370 nan 0.000 0.460 249 Y N 1.576 121.863 120.300 -0.021 0.000 2.114 249 Y HA -0.206 4.344 4.550 -0.001 0.000 0.284 249 Y C 2.054 177.878 175.900 -0.127 0.000 1.143 249 Y CA 1.049 59.111 58.100 -0.063 0.000 1.135 249 Y CB -0.534 37.886 38.460 -0.067 0.000 0.980 249 Y HN -0.153 nan 8.280 nan 0.000 0.499 250 L N 0.822 121.737 121.223 -0.513 0.000 2.127 250 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 250 L C 1.775 178.329 176.870 -0.526 0.000 1.089 250 L CA 1.770 56.132 54.840 -0.796 0.000 0.757 250 L CB -1.171 40.155 42.059 -1.221 0.000 0.899 250 L HN 0.269 nan 8.230 nan 0.000 0.434 251 D N -0.622 119.625 120.400 -0.256 0.000 2.317 251 D HA 0.072 4.712 4.640 -0.001 0.000 0.211 251 D C 1.669 177.907 176.300 -0.103 0.000 0.966 251 D CA 1.014 54.976 54.000 -0.064 0.000 0.876 251 D CB 0.050 40.873 40.800 0.039 0.000 0.927 251 D HN 0.361 nan 8.370 nan 0.000 0.519 252 G N 0.917 109.607 108.800 -0.184 0.000 2.137 252 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.237 252 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.237 252 G C 0.776 175.645 174.900 -0.051 0.000 1.002 252 G CA 0.331 45.344 45.100 -0.144 0.000 0.702 252 G HN 0.391 nan 8.290 nan 0.000 0.515 253 N N -1.055 117.633 118.700 -0.019 0.000 2.392 253 N HA 0.324 5.064 4.740 -0.001 0.000 0.177 253 N C 0.601 176.129 175.510 0.031 0.000 1.066 253 N CA 0.925 53.982 53.050 0.013 0.000 0.895 253 N CB 0.683 39.187 38.487 0.027 0.000 0.988 253 N HN 0.817 nan 8.380 nan 0.000 0.457 254 V N -2.169 117.778 119.914 0.055 0.000 3.087 254 V HA 0.458 4.578 4.120 -0.001 0.000 0.306 254 V C 0.139 176.318 176.094 0.141 0.000 1.187 254 V CA -1.219 61.128 62.300 0.078 0.000 0.999 254 V CB 1.194 33.062 31.823 0.075 0.000 1.049 254 V HN 0.039 nan 8.190 nan 0.000 0.431 255 T N 0.678 115.296 114.554 0.107 0.000 2.860 255 T HA 0.339 4.688 4.350 -0.001 0.000 0.299 255 T C 0.993 175.743 174.700 0.083 0.000 1.045 255 T CA 0.366 62.542 62.100 0.126 0.000 1.071 255 T CB 1.207 70.106 68.868 0.053 0.000 0.985 255 T HN 1.110 nan 8.240 nan 0.000 0.537 256 L N 1.512 122.719 121.223 -0.026 0.000 2.013 256 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 256 L C 2.760 179.504 176.870 -0.209 0.000 1.073 256 L CA 2.213 56.819 54.840 -0.391 0.000 0.753 256 L CB -1.103 40.648 42.059 -0.513 0.000 0.890 256 L HN 0.915 nan 8.230 nan 0.000 0.432 257 E N -0.709 119.421 120.200 -0.116 0.000 2.153 257 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 257 E C 1.936 178.500 176.600 -0.059 0.000 0.988 257 E CA 1.666 58.016 56.400 -0.082 0.000 0.811 257 E CB -0.609 29.059 29.700 -0.052 0.000 0.746 257 E HN 0.711 nan 8.360 nan 0.000 0.466 258 E N 0.956 121.134 120.200 -0.036 0.000 2.072 258 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 258 E C 2.122 178.709 176.600 -0.022 0.000 0.985 258 E CA 1.085 57.476 56.400 -0.016 0.000 0.801 258 E CB -0.079 29.627 29.700 0.009 0.000 0.750 258 E HN 0.379 nan 8.360 nan 0.000 0.452 259 A N 1.094 123.895 122.820 -0.031 0.000 1.858 259 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 259 A C 2.146 179.694 177.584 -0.060 0.000 1.190 259 A CA 1.217 53.236 52.037 -0.031 0.000 0.617 259 A CB -0.691 18.288 19.000 -0.035 0.000 0.827 259 A HN 0.179 nan 8.150 nan 0.000 0.443 260 I N 0.019 120.534 120.570 -0.092 0.000 2.151 260 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 260 I C 2.426 178.503 176.117 -0.065 0.000 1.080 260 I CA 1.961 63.208 61.300 -0.088 0.000 1.339 260 I CB -0.412 37.528 38.000 -0.099 0.000 1.039 260 I HN 0.500 nan 8.210 nan 0.000 0.409 261 D N 0.370 120.737 120.400 -0.055 0.000 2.144 261 D HA -0.172 4.468 4.640 -0.001 0.000 0.199 261 D C 1.973 178.247 176.300 -0.042 0.000 0.984 261 D CA 1.743 55.716 54.000 -0.045 0.000 0.834 261 D CB 0.155 40.933 40.800 -0.036 0.000 0.955 261 D HN 0.266 nan 8.370 nan 0.000 0.465 262 T N 1.038 115.571 114.554 -0.036 0.000 2.857 262 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 262 T C 1.798 176.476 174.700 -0.036 0.000 1.048 262 T CA 0.536 62.619 62.100 -0.029 0.000 1.139 262 T CB -0.156 68.704 68.868 -0.013 0.000 0.874 262 T HN 0.101 nan 8.240 nan 0.000 0.455 263 L N 1.398 122.594 121.223 -0.046 0.000 2.056 263 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 263 L C 2.090 178.925 176.870 -0.058 0.000 1.078 263 L CA 1.803 56.608 54.840 -0.058 0.000 0.749 263 L CB -0.563 41.451 42.059 -0.075 0.000 0.901 263 L HN 0.050 nan 8.230 nan 0.000 0.433 264 K N -0.660 119.705 120.400 -0.059 0.000 2.026 264 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 264 K C 2.307 178.860 176.600 -0.077 0.000 1.048 264 K CA 1.748 57.998 56.287 -0.061 0.000 0.929 264 K CB -0.230 32.235 32.500 -0.059 0.000 0.713 264 K HN 0.281 nan 8.250 nan 0.000 0.439 265 R N 1.214 121.669 120.500 -0.075 0.000 2.070 265 R HA -0.119 4.221 4.340 -0.001 0.000 0.233 265 R C 1.900 178.161 176.300 -0.064 0.000 1.137 265 R CA 1.810 57.858 56.100 -0.088 0.000 0.945 265 R CB -0.111 30.152 30.300 -0.062 0.000 0.845 265 R HN 0.154 nan 8.270 nan 0.000 0.430 266 N N 0.116 118.795 118.700 -0.035 0.000 2.149 266 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 266 N C 1.750 177.274 175.510 0.024 0.000 1.019 266 N CA 1.650 54.699 53.050 -0.003 0.000 0.857 266 N CB -0.316 38.165 38.487 -0.011 0.000 0.997 266 N HN 0.177 nan 8.380 nan 0.000 0.426 267 S N 0.754 116.450 115.700 -0.007 0.000 2.383 267 S HA -0.002 4.467 4.470 -0.001 0.000 0.227 267 S C 1.911 176.554 174.600 0.071 0.000 1.026 267 S CA 0.769 58.986 58.200 0.028 0.000 0.981 267 S CB 0.085 63.282 63.200 -0.006 0.000 0.818 267 S HN 0.368 nan 8.310 nan 0.000 0.472 268 R N 0.567 121.045 120.500 -0.036 0.000 2.073 268 R HA 0.099 4.439 4.340 -0.001 0.000 0.229 268 R C 2.540 178.826 176.300 -0.023 0.000 1.120 268 R CA 0.924 56.945 56.100 -0.131 0.000 0.967 268 R CB -0.202 29.773 30.300 -0.542 0.000 0.862 268 R HN 0.114 nan 8.270 nan 0.000 0.436 269 R N -0.087 120.406 120.500 -0.012 0.000 2.096 269 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 269 R C 1.886 178.252 176.300 0.111 0.000 1.127 269 R CA 1.401 57.527 56.100 0.043 0.000 0.968 269 R CB -0.437 29.883 30.300 0.035 0.000 0.861 269 R HN 0.292 nan 8.270 nan 0.000 0.440 270 Y N -0.350 119.964 120.300 0.023 0.000 2.373 270 Y HA 0.010 4.560 4.550 -0.001 0.000 0.293 270 Y C 1.880 177.832 175.900 0.086 0.000 1.129 270 Y CA 1.052 59.178 58.100 0.044 0.000 1.226 270 Y CB -0.111 38.370 38.460 0.034 0.000 1.000 270 Y HN 0.100 nan 8.280 nan 0.000 0.549 271 A N 0.546 123.484 122.820 0.196 0.000 1.872 271 A HA -0.159 4.161 4.320 -0.001 0.000 0.214 271 A C 2.258 179.913 177.584 0.118 0.000 1.187 271 A CA 1.645 53.786 52.037 0.173 0.000 0.614 271 A CB -0.698 18.450 19.000 0.248 0.000 0.826 271 A HN 0.447 nan 8.150 nan 0.000 0.442 272 K N -0.498 119.990 120.400 0.145 0.000 2.152 272 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 272 K C 2.202 178.831 176.600 0.049 0.000 1.048 272 K CA 1.582 57.942 56.287 0.121 0.000 0.933 272 K CB -0.140 32.452 32.500 0.153 0.000 0.721 272 K HN 0.402 nan 8.250 nan 0.000 0.447 273 R N -0.184 120.307 120.500 -0.015 0.000 2.119 273 R HA -0.002 4.338 4.340 -0.001 0.000 0.222 273 R C 2.478 178.725 176.300 -0.088 0.000 1.088 273 R CA 0.931 56.990 56.100 -0.068 0.000 0.984 273 R CB 0.105 30.325 30.300 -0.134 0.000 0.884 273 R HN 0.229 nan 8.270 nan 0.000 0.447 274 Q N 0.341 120.055 119.800 -0.144 0.000 2.119 274 Q HA -0.116 4.223 4.340 -0.001 0.000 0.201 274 Q C 2.162 178.255 176.000 0.155 0.000 0.972 274 Q CA 1.126 56.891 55.803 -0.064 0.000 0.847 274 Q CB 0.011 28.731 28.738 -0.030 0.000 0.903 274 Q HN 0.373 nan 8.270 nan 0.000 0.433 275 L N 0.023 121.359 121.223 0.188 0.000 2.056 275 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 275 L C 2.424 179.393 176.870 0.166 0.000 1.078 275 L CA 1.232 56.215 54.840 0.238 0.000 0.749 275 L CB -0.423 41.697 42.059 0.102 0.000 0.901 275 L HN 0.188 nan 8.230 nan 0.000 0.433 276 T N -1.206 113.411 114.554 0.104 0.000 2.684 276 T HA -0.286 4.064 4.350 -0.001 0.000 0.267 276 T C 1.422 176.234 174.700 0.186 0.000 1.036 276 T CA 1.606 63.767 62.100 0.102 0.000 1.148 276 T CB -0.365 68.552 68.868 0.081 0.000 0.863 276 T HN 0.521 nan 8.240 nan 0.000 0.436 277 W N 0.576 121.813 121.300 -0.105 0.000 2.355 277 W HA -0.176 4.484 4.660 -0.001 0.000 0.309 277 W C 1.697 178.147 176.519 -0.115 0.000 1.206 277 W CA 0.898 58.130 57.345 -0.189 0.000 1.284 277 W CB -0.378 28.837 29.460 -0.410 0.000 1.145 277 W HN 0.287 nan 8.180 nan 0.000 0.502 278 F N 0.510 120.538 119.950 0.130 0.000 2.259 278 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 278 F C 2.598 178.576 175.800 0.296 0.000 1.088 278 F CA 0.737 58.790 58.000 0.087 0.000 1.358 278 F CB -0.601 38.568 39.000 0.281 0.000 1.040 278 F HN -0.323 nan 8.300 nan 0.000 0.505 279 R N 0.375 121.149 120.500 0.457 0.000 2.152 279 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 279 R C 1.372 177.760 176.300 0.147 0.000 1.117 279 R CA 0.843 57.095 56.100 0.253 0.000 0.981 279 R CB -1.176 29.094 30.300 -0.050 0.000 0.870 279 R HN 0.421 nan 8.270 nan 0.000 0.451 280 N N 0.510 119.244 118.700 0.057 0.000 2.398 280 N HA -0.029 4.711 4.740 -0.001 0.000 0.188 280 N C -0.473 174.975 175.510 -0.104 0.000 1.122 280 N CA 0.083 53.122 53.050 -0.017 0.000 0.866 280 N CB 0.339 38.830 38.487 0.007 0.000 0.970 280 N HN -0.030 nan 8.380 nan 0.000 0.462 281 K N 1.414 121.756 120.400 -0.096 0.000 2.234 281 K HA 0.283 4.603 4.320 -0.001 0.000 0.277 281 K C -0.587 176.029 176.600 0.026 0.000 1.038 281 K CA -0.316 55.913 56.287 -0.096 0.000 0.888 281 K CB 1.803 34.233 32.500 -0.116 0.000 1.091 281 K HN 0.018 nan 8.250 nan 0.000 0.467 282 A N 3.029 125.865 122.820 0.026 0.000 2.386 282 A HA 0.180 4.500 4.320 -0.001 0.000 0.248 282 A C 0.304 177.911 177.584 0.040 0.000 1.082 282 A CA -0.033 52.032 52.037 0.047 0.000 0.789 282 A CB -0.198 18.828 19.000 0.044 0.000 1.025 282 A HN 1.052 nan 8.150 nan 0.000 0.490 283 N N -1.466 117.259 118.700 0.041 0.000 2.952 283 N HA -0.135 4.604 4.740 -0.001 0.000 0.245 283 N C -0.813 174.691 175.510 -0.010 0.000 1.029 283 N CA 0.393 53.460 53.050 0.029 0.000 0.870 283 N CB -1.247 37.256 38.487 0.027 0.000 1.121 283 N HN 0.376 nan 8.380 nan 0.000 0.559 284 V N 1.717 121.608 119.914 -0.038 0.000 2.311 284 V HA 0.257 4.377 4.120 -0.001 0.000 0.275 284 V C 0.484 176.418 176.094 -0.267 0.000 1.022 284 V CA -0.198 61.977 62.300 -0.208 0.000 0.830 284 V CB 1.463 33.112 31.823 -0.290 0.000 1.012 284 V HN 0.055 nan 8.190 nan 0.000 0.452 285 T N 5.018 119.413 114.554 -0.265 0.000 2.761 285 T HA 0.288 4.638 4.350 -0.001 0.000 0.296 285 T C -0.338 174.137 174.700 -0.374 0.000 0.934 285 T CA -0.012 61.904 62.100 -0.306 0.000 1.091 285 T CB 0.194 68.783 68.868 -0.466 0.000 0.896 285 T HN 0.557 nan 8.240 nan 0.000 0.515 286 W N 2.499 123.631 121.300 -0.280 0.000 2.359 286 W HA 0.662 5.322 4.660 -0.000 0.000 0.344 286 W C -0.492 175.775 176.519 -0.419 0.000 1.170 286 W CA -0.895 56.341 57.345 -0.183 0.000 1.296 286 W CB 0.717 30.106 29.460 -0.118 0.000 1.197 286 W HN 0.476 nan 8.180 nan 0.000 0.618 287 F N 1.359 121.409 119.950 0.168 0.000 2.561 287 F HA 0.183 4.710 4.527 -0.000 0.000 0.313 287 F C 0.182 176.043 175.800 0.101 0.000 1.126 287 F CA -1.037 56.999 58.000 0.060 0.000 0.918 287 F CB 1.394 40.381 39.000 -0.021 0.000 1.199 287 F HN 0.142 nan 8.300 nan 0.000 0.444 291 D N 1.277 121.708 120.400 0.052 0.000 2.859 291 D HA -0.122 4.517 4.640 -0.001 0.000 0.214 291 D C 0.284 176.616 176.300 0.053 0.000 1.250 291 D CA 0.837 54.868 54.000 0.051 0.000 0.635 291 D CB -0.422 40.400 40.800 0.036 0.000 0.961 291 D HN 0.409 nan 8.370 nan 0.000 0.395 292 V N 0.063 120.018 119.914 0.067 0.000 3.234 292 V HA 0.280 4.400 4.120 -0.001 0.000 0.317 292 V C -0.133 176.009 176.094 0.080 0.000 1.147 292 V CA -0.896 61.441 62.300 0.062 0.000 1.037 292 V CB 2.218 34.074 31.823 0.055 0.000 1.148 292 V HN 0.093 nan 8.190 nan 0.000 0.455 293 D N 1.019 121.458 120.400 0.064 0.000 2.346 293 D HA 0.056 4.696 4.640 -0.001 0.000 0.260 293 D C 0.549 176.899 176.300 0.084 0.000 1.252 293 D CA 0.369 54.415 54.000 0.077 0.000 0.895 293 D CB 0.364 41.193 40.800 0.048 0.000 1.097 293 D HN 0.412 nan 8.370 nan 0.000 0.489 294 F N 3.476 123.432 119.950 0.010 0.000 2.051 294 F HA -0.193 4.333 4.527 -0.001 0.000 0.296 294 F C 1.721 177.520 175.800 -0.002 0.000 1.122 294 F CA 1.553 59.555 58.000 0.003 0.000 1.201 294 F CB -0.015 38.983 39.000 -0.003 0.000 0.978 294 F HN 0.362 nan 8.300 nan 0.000 0.472 295 D N 0.337 120.846 120.400 0.182 0.000 2.203 295 D HA -0.250 4.389 4.640 -0.001 0.000 0.199 295 D C 2.119 178.379 176.300 -0.066 0.000 0.997 295 D CA 1.545 55.586 54.000 0.069 0.000 0.863 295 D CB -0.398 40.464 40.800 0.105 0.000 0.928 295 D HN 0.367 nan 8.370 nan 0.000 0.458 296 K N 0.201 120.568 120.400 -0.054 0.000 2.076 296 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 296 K C 1.904 178.446 176.600 -0.098 0.000 1.051 296 K CA 0.602 56.859 56.287 -0.050 0.000 0.949 296 K CB 0.277 32.772 32.500 -0.009 0.000 0.726 296 K HN -0.167 nan 8.250 nan 0.000 0.443 297 K N 1.132 121.433 120.400 -0.164 0.000 2.001 297 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 297 K C 1.585 178.001 176.600 -0.308 0.000 1.048 297 K CA 0.423 56.596 56.287 -0.190 0.000 0.932 297 K CB -0.493 31.885 32.500 -0.204 0.000 0.715 297 K HN 0.204 nan 8.250 nan 0.000 0.437 301 I N 2.291 122.762 120.570 -0.164 0.000 2.315 301 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 301 I C 2.618 178.707 176.117 -0.046 0.000 1.117 301 I CA 1.470 62.543 61.300 -0.378 0.000 1.404 301 I CB -0.470 37.132 38.000 -0.663 0.000 1.071 301 I HN 0.315 nan 8.210 nan 0.000 0.419 302 H N 1.501 120.527 119.070 -0.073 0.000 2.357 302 H HA -0.185 4.371 4.556 -0.001 0.000 0.301 302 H C 1.932 177.278 175.328 0.030 0.000 1.082 302 H CA 1.750 57.792 56.048 -0.009 0.000 1.342 302 H CB -0.228 29.521 29.762 -0.022 0.000 1.389 302 H HN 0.356 nan 8.280 nan 0.000 0.511 303 N N 0.139 118.923 118.700 0.140 0.000 2.069 303 N HA -0.195 4.545 4.740 -0.001 0.000 0.191 303 N C 2.147 177.671 175.510 0.023 0.000 1.031 303 N CA 1.406 54.508 53.050 0.086 0.000 0.852 303 N CB -0.479 38.098 38.487 0.150 0.000 1.018 303 N HN 0.323 nan 8.380 nan 0.000 0.423 304 F N 1.727 121.677 119.950 0.001 0.000 2.095 304 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 304 F C 2.282 178.061 175.800 -0.034 0.000 1.104 304 F CA 1.203 59.222 58.000 0.032 0.000 1.232 304 F CB -0.305 38.802 39.000 0.178 0.000 0.987 304 F HN 0.010 nan 8.300 nan 0.000 0.475 305 I N 0.319 120.882 120.570 -0.011 0.000 2.113 305 I HA -0.310 3.859 4.170 -0.001 0.000 0.238 305 I C 2.774 178.722 176.117 -0.282 0.000 1.070 305 I CA 1.291 62.504 61.300 -0.145 0.000 1.332 305 I CB -1.061 36.918 38.000 -0.036 0.000 1.044 305 I HN 0.253 nan 8.210 nan 0.000 0.402 306 A N 0.958 123.575 122.820 -0.338 0.000 1.917 306 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 306 A C 2.391 179.830 177.584 -0.242 0.000 1.182 306 A CA 2.193 54.034 52.037 -0.326 0.000 0.633 306 A CB -1.516 17.186 19.000 -0.496 0.000 0.819 306 A HN 0.509 nan 8.150 nan 0.000 0.448 307 G N -0.661 107.989 108.800 -0.250 0.000 2.414 307 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.215 307 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.215 307 G C 1.654 176.397 174.900 -0.262 0.000 1.188 307 G CA 1.163 46.134 45.100 -0.216 0.000 0.783 307 G HN 0.571 nan 8.290 nan 0.000 0.537 308 K N -0.068 120.079 120.400 -0.423 0.000 2.103 308 K HA 0.016 4.336 4.320 -0.001 0.000 0.207 308 K C 2.561 179.017 176.600 -0.241 0.000 1.048 308 K CA 0.881 56.934 56.287 -0.391 0.000 0.930 308 K CB -0.269 31.866 32.500 -0.609 0.000 0.716 308 K HN 0.328 nan 8.250 nan 0.000 0.444 309 L N 0.545 121.633 121.223 -0.225 0.000 2.046 309 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 309 L C 2.541 179.338 176.870 -0.121 0.000 1.077 309 L CA 1.417 56.164 54.840 -0.155 0.000 0.747 309 L CB -0.360 41.609 42.059 -0.149 0.000 0.896 309 L HN 0.277 nan 8.230 nan 0.000 0.432 310 E N 0.632 120.758 120.200 -0.124 0.000 2.072 310 E HA -0.245 4.105 4.350 -0.001 0.000 0.190 310 E C 1.968 178.519 176.600 -0.083 0.000 0.982 310 E CA 1.515 57.859 56.400 -0.094 0.000 0.803 310 E CB 0.018 29.666 29.700 -0.087 0.000 0.755 310 E HN 0.604 nan 8.360 nan 0.000 0.453 311 E N 0.071 120.214 120.200 -0.095 0.000 2.208 311 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 311 E C 1.831 178.395 176.600 -0.061 0.000 0.988 311 E CA 0.887 57.244 56.400 -0.072 0.000 0.828 311 E CB -0.116 29.537 29.700 -0.078 0.000 0.763 311 E HN 0.106 nan 8.360 nan 0.000 0.478 312 K N 0.720 121.076 120.400 -0.075 0.000 2.103 312 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 312 K C 2.396 178.964 176.600 -0.053 0.000 1.052 312 K CA 1.096 57.347 56.287 -0.059 0.000 0.945 312 K CB -0.107 32.353 32.500 -0.066 0.000 0.722 312 K HN 0.032 nan 8.250 nan 0.000 0.443 313 S N 1.216 116.879 115.700 -0.061 0.000 2.356 313 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 313 S C 1.787 176.359 174.600 -0.047 0.000 1.032 313 S CA 1.397 59.561 58.200 -0.060 0.000 1.005 313 S CB 0.022 63.183 63.200 -0.066 0.000 0.867 313 S HN 0.171 nan 8.310 nan 0.000 0.449 314 K N 0.252 120.628 120.400 -0.039 0.000 2.057 314 K HA -0.062 4.258 4.320 -0.001 0.000 0.207 314 K C 2.086 178.695 176.600 0.014 0.000 1.049 314 K CA 1.381 57.662 56.287 -0.009 0.000 0.931 314 K CB -0.403 32.089 32.500 -0.014 0.000 0.714 314 K HN 0.296 nan 8.250 nan 0.000 0.440 315 L N 1.906 123.126 121.223 -0.005 0.000 2.079 315 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 315 L C 2.372 179.230 176.870 -0.020 0.000 1.081 315 L CA 1.767 56.612 54.840 0.008 0.000 0.752 315 L CB -0.340 41.722 42.059 0.004 0.000 0.896 315 L HN 0.198 nan 8.230 nan 0.000 0.433 316 E N -1.184 118.973 120.200 -0.072 0.000 2.150 316 E HA -0.319 4.031 4.350 -0.001 0.000 0.193 316 E C 2.039 178.357 176.600 -0.471 0.000 0.985 316 E CA 1.414 57.709 56.400 -0.175 0.000 0.814 316 E CB -0.196 29.438 29.700 -0.110 0.000 0.752 316 E HN 0.749 nan 8.360 nan 0.000 0.466 317 H N 0.609 119.456 119.070 -0.371 0.000 2.423 317 H HA -0.080 4.475 4.556 -0.001 0.000 0.297 317 H C 0.212 175.281 175.328 -0.433 0.000 1.075 317 H CA 1.471 57.293 56.048 -0.376 0.000 1.342 317 H CB -0.485 29.180 29.762 -0.160 0.000 1.395 317 H HN 0.389 nan 8.280 nan 0.000 0.530 318 H N 0.000 119.035 119.070 -0.058 0.000 2.539 318 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 318 H CA 0.000 55.990 56.048 -0.096 0.000 1.023 318 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 318 H HN 0.000 nan 8.280 nan 0.000 0.496