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 2rcr_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.496 177.584 -0.147 0.000 1.274 1 A CA 0.000 51.965 52.037 -0.120 0.000 0.836 1 A CB 0.000 18.929 19.000 -0.119 0.000 0.831 2 L N -2.854 118.291 121.223 -0.131 0.000 1.518 2 L HA 0.036 4.372 4.340 -0.007 0.000 0.500 2 L C -0.778 175.989 176.870 -0.172 0.000 0.760 2 L CA 1.068 55.830 54.840 -0.130 0.000 2.584 2 L CB -0.456 41.517 42.059 -0.142 0.000 1.066 2 L HN 0.819 nan 8.230 nan 0.000 0.594 3 L N -1.942 119.143 121.223 -0.229 0.000 2.479 3 L HA 0.593 4.929 4.340 -0.007 0.000 0.255 3 L C 1.199 177.886 176.870 -0.306 0.000 1.026 3 L CA 0.626 55.261 54.840 -0.342 0.000 0.842 3 L CB 1.840 43.563 42.059 -0.559 0.000 1.444 3 L HN -0.080 nan 8.230 nan 0.000 0.409 4 S N 0.861 116.362 115.700 -0.331 0.000 2.353 4 S HA -0.155 4.311 4.470 -0.007 0.000 0.222 4 S C 1.299 175.876 174.600 -0.038 0.000 1.035 4 S CA 2.409 60.520 58.200 -0.148 0.000 1.025 4 S CB -0.397 62.775 63.200 -0.046 0.000 0.902 4 S HN 0.638 nan 8.310 nan 0.000 0.440 5 F N 1.376 121.317 119.950 -0.015 0.000 2.714 5 F HA 0.465 4.988 4.527 -0.007 0.000 0.294 5 F C 1.763 177.582 175.800 0.032 0.000 1.120 5 F CA 0.136 58.149 58.000 0.023 0.000 1.398 5 F CB -0.776 38.210 39.000 -0.024 0.000 1.120 5 F HN -0.023 nan 8.300 nan 0.000 0.589 6 E N 2.051 122.144 120.200 -0.180 0.000 2.037 6 E HA -0.266 4.080 4.350 -0.007 0.000 0.214 6 E C 2.195 178.806 176.600 0.018 0.000 1.041 6 E CA 1.899 58.210 56.400 -0.148 0.000 0.872 6 E CB -0.414 29.117 29.700 -0.281 0.000 0.785 6 E HN 0.215 nan 8.360 nan 0.000 0.476 7 R N 0.134 120.617 120.500 -0.028 0.000 2.335 7 R HA -0.311 4.025 4.340 -0.007 0.000 0.219 7 R C 2.321 178.652 176.300 0.053 0.000 1.088 7 R CA 2.652 58.742 56.100 -0.017 0.000 0.828 7 R CB -1.140 29.159 30.300 -0.002 0.000 0.902 7 R HN 0.291 nan 8.270 nan 0.000 0.409 8 K N -0.883 119.579 120.400 0.104 0.000 2.206 8 K HA -0.235 4.081 4.320 -0.007 0.000 0.211 8 K C 1.947 178.526 176.600 -0.035 0.000 1.047 8 K CA 2.452 58.757 56.287 0.030 0.000 0.933 8 K CB -0.401 32.116 32.500 0.028 0.000 0.721 8 K HN 0.397 nan 8.250 nan 0.000 0.471 9 Y N -0.337 119.967 120.300 0.008 0.000 2.466 9 Y HA 0.120 4.666 4.550 -0.006 0.000 0.272 9 Y C 0.585 176.499 175.900 0.022 0.000 1.169 9 Y CA -0.224 57.892 58.100 0.027 0.000 1.285 9 Y CB 0.250 38.740 38.460 0.050 0.000 1.078 9 Y HN -0.106 nan 8.280 nan 0.000 0.523 10 R N 1.979 122.527 120.500 0.079 0.000 2.870 10 R HA 0.366 4.702 4.340 -0.007 0.000 0.254 10 R C -1.198 175.189 176.300 0.145 0.000 1.392 10 R CA -0.171 55.917 56.100 -0.020 0.000 1.322 10 R CB -0.347 29.721 30.300 -0.387 0.000 1.205 10 R HN 0.051 nan 8.270 nan 0.000 0.597 11 V N 0.989 121.062 119.914 0.265 0.000 2.604 11 V HA 0.602 4.718 4.120 -0.007 0.000 0.305 11 V C -2.478 173.790 176.094 0.289 0.000 1.043 11 V CA -3.038 59.397 62.300 0.226 0.000 0.888 11 V CB 1.618 33.516 31.823 0.125 0.000 0.995 11 V HN 0.441 nan 8.190 nan 0.000 0.429 12 P HA 0.252 nan 4.420 nan 0.000 0.257 12 P C 0.419 177.808 177.300 0.149 0.000 1.269 12 P CA 0.913 64.135 63.100 0.203 0.000 1.122 12 P CB 0.283 32.077 31.700 0.157 0.000 1.285 13 G N 1.787 110.679 108.800 0.153 0.000 3.244 13 G HA2 0.488 4.444 3.960 -0.007 0.000 0.197 13 G HA3 0.488 4.444 3.960 -0.007 0.000 0.197 13 G C 0.912 175.863 174.900 0.084 0.000 1.531 13 G CA 0.313 45.476 45.100 0.104 0.000 0.747 13 G HN 0.503 nan 8.290 nan 0.000 0.763 14 G N 0.693 109.522 108.800 0.048 0.000 2.787 14 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.374 14 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.374 14 G C 1.194 176.127 174.900 0.055 0.000 1.003 14 G CA 3.440 48.548 45.100 0.013 0.000 0.833 14 G HN 2.493 nan 8.290 nan 0.000 0.824 15 T N -2.738 111.874 114.554 0.096 0.000 2.835 15 T HA -0.160 4.186 4.350 -0.007 0.000 0.469 15 T C 0.980 175.728 174.700 0.080 0.000 0.780 15 T CA 1.235 63.399 62.100 0.108 0.000 2.422 15 T CB -1.448 67.477 68.868 0.094 0.000 1.640 15 T HN 1.102 nan 8.240 nan 0.000 0.525 16 L N 1.648 122.935 121.223 0.107 0.000 2.418 16 L HA 0.080 4.416 4.340 -0.007 0.000 0.218 16 L C 2.712 179.607 176.870 0.041 0.000 1.125 16 L CA 0.451 55.349 54.840 0.096 0.000 0.835 16 L CB -0.063 42.092 42.059 0.160 0.000 0.953 16 L HN 0.608 nan 8.230 nan 0.000 0.454 17 V N -0.479 119.448 119.914 0.021 0.000 2.232 17 V HA -0.091 4.025 4.120 -0.007 0.000 0.237 17 V C 1.608 177.613 176.094 -0.149 0.000 1.035 17 V CA 1.885 64.084 62.300 -0.168 0.000 0.988 17 V CB -0.712 31.063 31.823 -0.080 0.000 0.636 17 V HN 0.529 nan 8.190 nan 0.000 0.456 18 G N -2.119 106.656 108.800 -0.042 0.000 3.324 18 G HA2 0.546 4.502 3.960 -0.007 0.000 0.188 18 G HA3 0.546 4.502 3.960 -0.007 0.000 0.188 18 G C 0.046 174.966 174.900 0.033 0.000 1.384 18 G CA 0.305 45.402 45.100 -0.005 0.000 0.841 18 G HN 0.937 nan 8.290 nan 0.000 0.758 19 G N 0.259 109.094 108.800 0.058 0.000 3.982 19 G HA2 0.490 4.446 3.960 -0.007 0.000 0.274 19 G HA3 0.490 4.446 3.960 -0.007 0.000 0.274 19 G C -0.387 174.559 174.900 0.077 0.000 1.847 19 G CA 0.644 45.782 45.100 0.063 0.000 0.608 19 G HN 0.978 nan 8.290 nan 0.000 0.407 20 N N -0.386 118.375 118.700 0.102 0.000 2.462 20 N HA -0.249 4.487 4.740 -0.007 0.000 0.212 20 N C 0.868 176.466 175.510 0.145 0.000 0.901 20 N CA 0.102 53.220 53.050 0.114 0.000 1.075 20 N CB -0.832 37.704 38.487 0.082 0.000 1.362 20 N HN 0.979 nan 8.380 nan 0.000 0.499 21 L N -2.392 118.874 121.223 0.072 0.000 4.596 21 L HA -0.235 4.101 4.340 -0.007 0.000 0.380 21 L C 0.247 176.972 176.870 -0.242 0.000 0.745 21 L CA 2.723 57.514 54.840 -0.081 0.000 2.543 21 L CB -1.267 40.806 42.059 0.023 0.000 0.940 21 L HN 0.541 nan 8.230 nan 0.000 0.663 22 F N -0.630 119.425 119.950 0.176 0.000 2.688 22 F HA 0.384 4.906 4.527 -0.007 0.000 0.376 22 F C 0.448 176.072 175.800 -0.292 0.000 1.428 22 F CA -0.710 57.264 58.000 -0.042 0.000 1.156 22 F CB 0.693 39.636 39.000 -0.094 0.000 1.141 22 F HN -0.005 nan 8.300 nan 0.000 0.521 23 D N 2.289 122.695 120.400 0.011 0.000 2.412 23 D HA 0.295 4.931 4.640 -0.007 0.000 0.276 23 D C -1.137 175.169 176.300 0.011 0.000 1.196 23 D CA -0.029 53.877 54.000 -0.157 0.000 0.905 23 D CB 0.616 41.440 40.800 0.041 0.000 1.081 23 D HN 0.142 nan 8.370 nan 0.000 0.502 24 F N -0.528 119.116 119.950 -0.511 0.000 2.741 24 F HA 0.589 5.112 4.527 -0.007 0.000 0.311 24 F C -1.771 173.800 175.800 -0.381 0.000 1.149 24 F CA -1.515 56.344 58.000 -0.236 0.000 0.930 24 F CB 0.893 39.863 39.000 -0.049 0.000 1.312 24 F HN -0.075 nan 8.300 nan 0.000 0.450 25 W N 1.750 123.080 121.300 0.050 0.000 2.478 25 W HA 0.641 5.297 4.660 -0.007 0.000 0.318 25 W C -1.066 175.538 176.519 0.142 0.000 1.062 25 W CA -1.228 56.150 57.345 0.054 0.000 1.210 25 W CB 2.187 31.721 29.460 0.123 0.000 1.325 25 W HN 0.463 nan 8.180 nan 0.000 0.496 26 V N 5.141 125.252 119.914 0.327 0.000 2.220 26 V HA 0.519 4.635 4.120 -0.007 0.000 0.265 26 V C 0.583 176.864 176.094 0.311 0.000 1.078 26 V CA 1.184 63.646 62.300 0.269 0.000 0.872 26 V CB 0.072 32.003 31.823 0.181 0.000 1.121 26 V HN 0.920 nan 8.190 nan 0.000 0.460 27 G N 7.390 116.359 108.800 0.282 0.000 2.481 27 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.230 27 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.230 27 G C -1.743 173.300 174.900 0.238 0.000 1.210 27 G CA 0.006 45.254 45.100 0.246 0.000 0.936 27 G HN 0.463 nan 8.290 nan 0.000 0.583 28 P HA 0.157 nan 4.420 nan 0.000 0.218 28 P C 0.959 178.283 177.300 0.041 0.000 1.149 28 P CA 0.914 64.008 63.100 -0.011 0.000 0.817 28 P CB -0.050 31.542 31.700 -0.180 0.000 0.785 29 F N -1.520 118.567 119.950 0.229 0.000 2.440 29 F HA 0.185 4.708 4.527 -0.007 0.000 0.323 29 F C 0.865 176.857 175.800 0.321 0.000 1.192 29 F CA -0.014 58.127 58.000 0.235 0.000 1.252 29 F CB -0.177 38.910 39.000 0.144 0.000 1.214 29 F HN -0.146 nan 8.300 nan 0.000 0.578 30 Y N 1.569 121.976 120.300 0.178 0.000 2.376 30 Y HA 0.557 5.103 4.550 -0.007 0.000 0.326 30 Y C -1.082 174.659 175.900 -0.266 0.000 0.970 30 Y CA -0.959 56.971 58.100 -0.283 0.000 1.248 30 Y CB 0.756 38.946 38.460 -0.449 0.000 1.117 30 Y HN 0.282 nan 8.280 nan 0.000 0.476 31 V N 6.758 126.236 119.914 -0.727 0.000 2.461 31 V HA 0.726 4.842 4.120 -0.007 0.000 0.275 31 V C 0.471 176.015 176.094 -0.916 0.000 1.047 31 V CA 0.607 62.502 62.300 -0.676 0.000 0.955 31 V CB 0.652 32.030 31.823 -0.742 0.000 0.988 31 V HN 0.972 nan 8.190 nan 0.000 0.471 32 G N 2.419 110.973 108.800 -0.410 0.000 2.827 32 G HA2 0.394 4.350 3.960 -0.007 0.000 0.296 32 G HA3 0.394 4.350 3.960 -0.007 0.000 0.296 32 G C -0.116 174.707 174.900 -0.127 0.000 1.362 32 G CA -0.474 44.523 45.100 -0.171 0.000 0.809 32 G HN 0.429 nan 8.290 nan 0.000 0.522 33 F N 0.069 119.822 119.950 -0.328 0.000 2.091 33 F HA -0.041 4.482 4.527 -0.007 0.000 0.299 33 F C 2.025 177.478 175.800 -0.577 0.000 1.103 33 F CA 1.877 59.478 58.000 -0.665 0.000 1.228 33 F CB -0.165 38.308 39.000 -0.878 0.000 0.984 33 F HN 0.224 nan 8.300 nan 0.000 0.477 34 F N -0.125 119.797 119.950 -0.047 0.000 2.802 34 F HA 0.174 4.697 4.527 -0.006 0.000 0.300 34 F C 2.271 178.035 175.800 -0.059 0.000 1.168 34 F CA 0.604 58.572 58.000 -0.055 0.000 1.433 34 F CB -1.047 37.972 39.000 0.032 0.000 1.115 34 F HN 0.042 nan 8.300 nan 0.000 0.582 35 G N 0.073 108.879 108.800 0.010 0.000 2.490 35 G HA2 -0.037 3.919 3.960 -0.007 0.000 0.211 35 G HA3 -0.037 3.919 3.960 -0.007 0.000 0.211 35 G C 1.551 176.474 174.900 0.038 0.000 1.159 35 G CA 0.878 45.988 45.100 0.016 0.000 0.819 35 G HN 0.267 nan 8.290 nan 0.000 0.539 36 V N -1.157 118.702 119.914 -0.090 0.000 3.052 36 V HA 0.384 4.500 4.120 -0.007 0.000 0.254 36 V C 2.822 179.001 176.094 0.142 0.000 1.100 36 V CA 1.214 63.503 62.300 -0.019 0.000 1.112 36 V CB -0.283 31.448 31.823 -0.153 0.000 0.738 36 V HN 0.314 nan 8.190 nan 0.000 0.469 37 A N 0.744 123.433 122.820 -0.218 0.000 1.930 37 A HA -0.105 4.211 4.320 -0.007 0.000 0.217 37 A C 2.332 180.059 177.584 0.238 0.000 1.175 37 A CA 2.376 54.178 52.037 -0.392 0.000 0.627 37 A CB -0.976 17.643 19.000 -0.635 0.000 0.815 37 A HN 0.464 nan 8.150 nan 0.000 0.443 38 T N -1.178 113.548 114.554 0.286 0.000 2.812 38 T HA -0.057 4.289 4.350 -0.007 0.000 0.264 38 T C 1.522 176.443 174.700 0.368 0.000 1.042 38 T CA 1.364 63.704 62.100 0.400 0.000 1.140 38 T CB -0.346 68.793 68.868 0.451 0.000 0.870 38 T HN 0.476 nan 8.240 nan 0.000 0.445 39 F N 0.903 120.960 119.950 0.179 0.000 2.408 39 F HA 0.013 4.536 4.527 -0.007 0.000 0.300 39 F C 1.471 177.305 175.800 0.056 0.000 1.090 39 F CA 0.364 58.423 58.000 0.100 0.000 1.427 39 F CB -0.416 38.619 39.000 0.059 0.000 1.070 39 F HN 0.084 nan 8.300 nan 0.000 0.549 40 F N 0.182 120.167 119.950 0.059 0.000 1.997 40 F HA -0.192 4.331 4.527 -0.007 0.000 0.296 40 F C 1.974 177.529 175.800 -0.408 0.000 1.160 40 F CA 2.235 60.079 58.000 -0.259 0.000 1.176 40 F CB -1.086 37.599 39.000 -0.526 0.000 0.964 40 F HN -0.108 nan 8.300 nan 0.000 0.484 41 F N -0.599 119.421 119.950 0.115 0.000 2.748 41 F HA 0.134 4.657 4.527 -0.007 0.000 0.299 41 F C 2.022 177.740 175.800 -0.136 0.000 1.154 41 F CA 0.517 58.490 58.000 -0.045 0.000 1.446 41 F CB -1.204 37.747 39.000 -0.082 0.000 1.112 41 F HN 0.008 nan 8.300 nan 0.000 0.584 42 A N 0.374 123.190 122.820 -0.007 0.000 1.850 42 A HA 0.217 4.533 4.320 -0.007 0.000 0.212 42 A C 2.411 179.856 177.584 -0.232 0.000 1.208 42 A CA 1.069 53.038 52.037 -0.114 0.000 0.609 42 A CB -1.242 17.699 19.000 -0.098 0.000 0.860 42 A HN 0.225 nan 8.150 nan 0.000 0.448 43 A N 0.155 122.720 122.820 -0.425 0.000 1.837 43 A HA -0.165 4.151 4.320 -0.007 0.000 0.216 43 A C 2.087 179.512 177.584 -0.265 0.000 1.210 43 A CA 1.733 53.475 52.037 -0.492 0.000 0.632 43 A CB -1.185 17.403 19.000 -0.686 0.000 0.843 43 A HN 0.481 nan 8.150 nan 0.000 0.448 44 L N -0.449 120.621 121.223 -0.256 0.000 2.270 44 L HA -0.226 4.110 4.340 -0.007 0.000 0.217 44 L C 2.598 179.420 176.870 -0.081 0.000 1.107 44 L CA 0.844 55.585 54.840 -0.165 0.000 0.772 44 L CB -0.845 41.084 42.059 -0.216 0.000 0.902 44 L HN 0.630 nan 8.230 nan 0.000 0.439 45 G N 0.822 109.568 108.800 -0.090 0.000 2.637 45 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.215 45 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.215 45 G C 1.437 176.318 174.900 -0.031 0.000 1.289 45 G CA 0.788 45.859 45.100 -0.048 0.000 0.816 45 G HN 0.479 nan 8.290 nan 0.000 0.580 46 I N -0.356 120.178 120.570 -0.061 0.000 2.916 46 I HA 0.018 4.184 4.170 -0.007 0.000 0.267 46 I C 2.079 178.185 176.117 -0.018 0.000 1.263 46 I CA 0.556 61.834 61.300 -0.037 0.000 1.471 46 I CB 0.001 37.966 38.000 -0.059 0.000 1.089 46 I HN 0.107 nan 8.210 nan 0.000 0.468 47 I N 0.619 121.167 120.570 -0.037 0.000 2.193 47 I HA -0.220 3.946 4.170 -0.007 0.000 0.240 47 I C 2.336 178.491 176.117 0.062 0.000 1.084 47 I CA 1.614 62.899 61.300 -0.024 0.000 1.365 47 I CB -0.343 37.609 38.000 -0.080 0.000 1.064 47 I HN 0.352 nan 8.210 nan 0.000 0.410 48 L N 0.099 121.386 121.223 0.107 0.000 2.049 48 L HA -0.145 4.191 4.340 -0.007 0.000 0.203 48 L C 2.419 179.420 176.870 0.219 0.000 1.074 48 L CA 0.883 55.867 54.840 0.240 0.000 0.749 48 L CB -0.387 41.779 42.059 0.177 0.000 0.907 48 L HN 0.085 nan 8.230 nan 0.000 0.439 49 I N 0.422 121.065 120.570 0.121 0.000 2.280 49 I HA -0.471 3.695 4.170 -0.007 0.000 0.226 49 I C 2.713 178.903 176.117 0.121 0.000 0.970 49 I CA 1.776 63.134 61.300 0.097 0.000 1.279 49 I CB -0.616 37.419 38.000 0.059 0.000 0.984 49 I HN 0.291 nan 8.210 nan 0.000 0.382 50 A N -0.385 122.508 122.820 0.121 0.000 2.117 50 A HA -0.302 4.014 4.320 -0.007 0.000 0.224 50 A C 1.955 179.666 177.584 0.211 0.000 1.167 50 A CA 2.341 54.460 52.037 0.138 0.000 0.664 50 A CB -1.218 17.853 19.000 0.118 0.000 0.811 50 A HN 0.786 nan 8.150 nan 0.000 0.470 51 W N 0.500 121.810 121.300 0.017 0.000 2.418 51 W HA -0.051 4.605 4.660 -0.007 0.000 0.319 51 W C 2.511 179.038 176.519 0.012 0.000 1.183 51 W CA 1.333 58.688 57.345 0.016 0.000 1.327 51 W CB -1.067 28.397 29.460 0.008 0.000 1.163 51 W HN 0.253 nan 8.180 nan 0.000 0.479 52 S N 0.185 115.830 115.700 -0.091 0.000 2.493 52 S HA -0.100 4.366 4.470 -0.007 0.000 0.243 52 S C 1.717 176.269 174.600 -0.079 0.000 0.991 52 S CA 1.443 59.506 58.200 -0.229 0.000 0.957 52 S CB -0.590 62.483 63.200 -0.213 0.000 0.756 52 S HN 0.339 nan 8.310 nan 0.000 0.521 53 A N -0.444 122.367 122.820 -0.015 0.000 2.115 53 A HA 0.311 4.627 4.320 -0.007 0.000 0.211 53 A C 2.010 179.558 177.584 -0.059 0.000 1.169 53 A CA 0.308 52.292 52.037 -0.088 0.000 0.787 53 A CB -0.150 18.787 19.000 -0.105 0.000 0.858 53 A HN 0.396 nan 8.150 nan 0.000 0.474 54 V N 0.403 120.378 119.914 0.101 0.000 2.591 54 V HA -0.036 4.080 4.120 -0.007 0.000 0.249 54 V C 1.568 177.765 176.094 0.171 0.000 1.053 54 V CA 1.124 63.541 62.300 0.195 0.000 1.068 54 V CB -0.808 31.185 31.823 0.282 0.000 0.689 54 V HN 0.661 nan 8.190 nan 0.000 0.462 55 L N 0.057 121.362 121.223 0.136 0.000 2.356 55 L HA -0.030 4.306 4.340 -0.007 0.000 0.241 55 L C 0.824 177.722 176.870 0.046 0.000 1.242 55 L CA 0.853 55.741 54.840 0.081 0.000 0.820 55 L CB -0.151 41.906 42.059 -0.004 0.000 1.124 55 L HN 0.063 nan 8.230 nan 0.000 0.584 56 Q N 1.228 121.045 119.800 0.029 0.000 3.181 56 Q HA 0.225 4.561 4.340 -0.007 0.000 0.293 56 Q C 0.316 176.283 176.000 -0.055 0.000 1.406 56 Q CA 0.564 56.378 55.803 0.018 0.000 1.026 56 Q CB -0.242 28.522 28.738 0.044 0.000 1.630 56 Q HN 0.897 nan 8.270 nan 0.000 0.553 57 G N 0.370 109.097 108.800 -0.123 0.000 2.597 57 G HA2 0.173 4.129 3.960 -0.007 0.000 0.194 57 G HA3 0.173 4.129 3.960 -0.007 0.000 0.194 57 G C 0.146 174.855 174.900 -0.318 0.000 1.625 57 G CA 0.376 45.358 45.100 -0.196 0.000 1.050 57 G HN 0.467 nan 8.290 nan 0.000 0.531 58 T N -2.478 111.741 114.554 -0.560 0.000 2.606 58 T HA 0.437 4.783 4.350 -0.007 0.000 0.289 58 T C -1.925 172.027 174.700 -1.246 0.000 1.113 58 T CA -0.485 61.205 62.100 -0.683 0.000 1.106 58 T CB 0.989 69.725 68.868 -0.219 0.000 1.611 58 T HN 0.475 nan 8.240 nan 0.000 0.471 59 W N 1.447 122.779 121.300 0.054 0.000 2.739 59 W HA 0.707 5.363 4.660 -0.007 0.000 0.331 59 W C -0.336 176.219 176.519 0.060 0.000 1.049 59 W CA -0.177 57.200 57.345 0.054 0.000 1.234 59 W CB 0.985 30.471 29.460 0.043 0.000 1.404 59 W HN 0.790 nan 8.180 nan 0.000 0.477 60 N N 1.813 120.707 118.700 0.324 0.000 4.176 60 N HA -0.128 4.608 4.740 -0.007 0.000 0.279 60 N C -2.529 173.068 175.510 0.145 0.000 2.195 60 N CA -0.215 52.965 53.050 0.217 0.000 2.708 60 N CB 0.223 38.818 38.487 0.179 0.000 0.387 60 N HN 0.146 nan 8.380 nan 0.000 0.537 61 P HA -0.061 nan 4.420 nan 0.000 0.277 61 P C -0.256 177.104 177.300 0.100 0.000 1.617 61 P CA 0.882 64.037 63.100 0.091 0.000 0.829 61 P CB 0.137 31.894 31.700 0.095 0.000 1.774 62 Q N -0.306 119.582 119.800 0.146 0.000 2.532 62 Q HA 0.133 4.469 4.340 -0.007 0.000 0.247 62 Q C 1.734 177.882 176.000 0.247 0.000 0.872 62 Q CA 0.436 56.384 55.803 0.241 0.000 0.963 62 Q CB 0.083 29.095 28.738 0.458 0.000 1.159 62 Q HN 0.307 nan 8.270 nan 0.000 0.598 63 L N -1.434 119.889 121.223 0.167 0.000 2.640 63 L HA 0.442 4.778 4.340 -0.007 0.000 0.230 63 L C 0.664 177.569 176.870 0.059 0.000 1.123 63 L CA -0.146 54.768 54.840 0.124 0.000 0.900 63 L CB 0.497 42.607 42.059 0.085 0.000 1.146 63 L HN 0.002 nan 8.230 nan 0.000 0.484 64 I N 1.435 122.017 120.570 0.021 0.000 2.312 64 I HA 0.374 4.540 4.170 -0.007 0.000 0.291 64 I C -0.265 175.877 176.117 0.042 0.000 1.031 64 I CA 0.299 61.582 61.300 -0.027 0.000 1.293 64 I CB 1.276 39.204 38.000 -0.119 0.000 1.403 64 I HN 0.320 nan 8.210 nan 0.000 0.484 65 S N 6.046 121.789 115.700 0.072 0.000 2.806 65 S HA 0.739 5.205 4.470 -0.007 0.000 0.315 65 S C -0.993 173.674 174.600 0.112 0.000 1.127 65 S CA -0.473 57.794 58.200 0.112 0.000 0.918 65 S CB 1.981 65.259 63.200 0.130 0.000 1.240 65 S HN 0.471 nan 8.310 nan 0.000 0.552 66 V N 2.442 122.434 119.914 0.130 0.000 2.501 66 V HA 0.344 4.460 4.120 -0.007 0.000 0.277 66 V C -1.602 174.522 176.094 0.049 0.000 1.004 66 V CA -0.554 61.817 62.300 0.118 0.000 0.862 66 V CB 0.561 32.495 31.823 0.186 0.000 1.035 66 V HN 0.855 nan 8.190 nan 0.000 0.448 67 Y N 6.600 126.859 120.300 -0.070 0.000 2.442 67 Y HA 0.320 4.866 4.550 -0.007 0.000 0.330 67 Y C -1.520 174.199 175.900 -0.301 0.000 1.129 67 Y CA -1.206 56.797 58.100 -0.162 0.000 1.365 67 Y CB 1.089 39.477 38.460 -0.121 0.000 1.233 67 Y HN 0.424 nan 8.280 nan 0.000 0.529 68 P HA 0.030 nan 4.420 nan 0.000 0.274 68 P C -2.535 174.559 177.300 -0.344 0.000 1.264 68 P CA -1.085 61.517 63.100 -0.829 0.000 0.795 68 P CB -0.308 30.405 31.700 -1.646 0.000 1.064 69 P HA 0.071 nan 4.420 nan 0.000 0.271 69 P C -0.463 176.772 177.300 -0.108 0.000 1.238 69 P CA 0.093 63.100 63.100 -0.154 0.000 0.794 69 P CB 0.009 31.657 31.700 -0.087 0.000 0.959 70 A N 0.754 123.549 122.820 -0.043 0.000 2.304 70 A HA 0.284 4.600 4.320 -0.007 0.000 0.271 70 A C 1.137 178.815 177.584 0.156 0.000 1.091 70 A CA -0.465 51.631 52.037 0.099 0.000 0.812 70 A CB -0.439 18.731 19.000 0.284 0.000 1.056 70 A HN 0.581 nan 8.150 nan 0.000 0.489 71 L N 0.158 121.412 121.223 0.051 0.000 2.591 71 L HA 0.078 4.414 4.340 -0.007 0.000 0.228 71 L C 1.544 178.422 176.870 0.012 0.000 1.133 71 L CA 0.459 55.287 54.840 -0.019 0.000 0.880 71 L CB -0.010 41.978 42.059 -0.119 0.000 1.033 71 L HN 0.766 nan 8.230 nan 0.000 0.450 72 E N -1.025 119.171 120.200 -0.007 0.000 2.476 72 E HA 0.020 4.366 4.350 -0.007 0.000 0.199 72 E C 0.623 177.091 176.600 -0.219 0.000 1.021 72 E CA 0.231 56.545 56.400 -0.143 0.000 0.907 72 E CB 0.531 30.082 29.700 -0.248 0.000 0.974 72 E HN 0.473 nan 8.360 nan 0.000 0.489 73 Y N 0.067 120.376 120.300 0.014 0.000 2.468 73 Y HA 0.225 4.771 4.550 -0.007 0.000 0.268 73 Y C 1.478 177.420 175.900 0.070 0.000 1.177 73 Y CA -0.130 57.986 58.100 0.027 0.000 1.265 73 Y CB 0.376 38.840 38.460 0.007 0.000 1.103 73 Y HN -0.082 nan 8.280 nan 0.000 0.522 74 G N 1.433 110.341 108.800 0.181 0.000 2.681 74 G HA2 -0.027 3.929 3.960 -0.007 0.000 0.303 74 G HA3 -0.027 3.929 3.960 -0.007 0.000 0.303 74 G C 0.618 175.647 174.900 0.215 0.000 0.528 74 G CA 1.052 46.265 45.100 0.188 0.000 1.476 74 G HN 0.741 nan 8.290 nan 0.000 0.288 75 L N -0.854 120.565 121.223 0.327 0.000 2.126 75 L HA -0.117 4.219 4.340 -0.007 0.000 0.482 75 L C 1.809 178.870 176.870 0.319 0.000 0.738 75 L CA 0.634 55.710 54.840 0.392 0.000 2.764 75 L CB -1.524 40.677 42.059 0.236 0.000 0.966 75 L HN 0.760 nan 8.230 nan 0.000 0.645 76 G N -0.358 108.568 108.800 0.211 0.000 2.621 76 G HA2 0.505 4.461 3.960 -0.007 0.000 0.271 76 G HA3 0.505 4.461 3.960 -0.007 0.000 0.271 76 G C 0.351 175.263 174.900 0.020 0.000 1.236 76 G CA 0.307 45.480 45.100 0.121 0.000 0.958 76 G HN 0.226 nan 8.290 nan 0.000 0.512 77 G N -0.665 108.120 108.800 -0.026 0.000 2.329 77 G HA2 0.648 4.604 3.960 -0.007 0.000 0.309 77 G HA3 0.648 4.604 3.960 -0.007 0.000 0.309 77 G C 0.175 175.026 174.900 -0.083 0.000 1.110 77 G CA 0.498 45.531 45.100 -0.112 0.000 0.923 77 G HN 0.859 nan 8.290 nan 0.000 0.430 78 A N 4.374 127.103 122.820 -0.153 0.000 2.259 78 A HA 0.783 5.099 4.320 -0.007 0.000 0.278 78 A C -0.699 176.776 177.584 -0.182 0.000 1.107 78 A CA -0.964 50.928 52.037 -0.241 0.000 0.828 78 A CB 0.381 19.117 19.000 -0.440 0.000 1.111 78 A HN 0.527 nan 8.150 nan 0.000 0.498 79 P HA 0.085 nan 4.420 nan 0.000 0.204 79 P C 0.803 178.026 177.300 -0.128 0.000 1.012 79 P CA 0.852 63.882 63.100 -0.118 0.000 0.835 79 P CB 0.124 31.765 31.700 -0.098 0.000 0.603 80 L N -3.541 117.596 121.223 -0.143 0.000 3.731 80 L HA 0.494 4.830 4.340 -0.007 0.000 0.195 80 L C 1.869 178.608 176.870 -0.218 0.000 1.236 80 L CA 0.658 55.388 54.840 -0.183 0.000 0.985 80 L CB -1.221 40.745 42.059 -0.155 0.000 1.729 80 L HN -0.011 nan 8.230 nan 0.000 0.652 81 A N 0.236 122.928 122.820 -0.213 0.000 2.067 81 A HA -0.287 4.029 4.320 -0.007 0.000 0.224 81 A C 1.736 179.226 177.584 -0.157 0.000 1.172 81 A CA 2.402 54.322 52.037 -0.196 0.000 0.662 81 A CB -0.925 18.005 19.000 -0.118 0.000 0.814 81 A HN 0.504 nan 8.150 nan 0.000 0.468 82 K N -1.452 118.853 120.400 -0.158 0.000 2.596 82 K HA 0.330 4.646 4.320 -0.007 0.000 0.211 82 K C 0.821 177.313 176.600 -0.180 0.000 1.046 82 K CA 0.437 56.627 56.287 -0.163 0.000 1.202 82 K CB -0.203 32.187 32.500 -0.183 0.000 0.925 82 K HN 0.689 nan 8.250 nan 0.000 0.486 83 G N -0.190 108.520 108.800 -0.151 0.000 2.148 83 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.203 83 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.203 83 G C 0.719 175.557 174.900 -0.103 0.000 0.993 83 G CA -0.163 44.869 45.100 -0.113 0.000 0.661 83 G HN 0.461 nan 8.290 nan 0.000 0.518 84 G N 0.159 108.872 108.800 -0.145 0.000 2.511 84 G HA2 0.213 4.169 3.960 -0.007 0.000 0.217 84 G HA3 0.213 4.169 3.960 -0.007 0.000 0.217 84 G C 1.637 176.478 174.900 -0.098 0.000 1.133 84 G CA 0.909 45.926 45.100 -0.137 0.000 0.792 84 G HN 0.565 nan 8.290 nan 0.000 0.539 85 L N -0.994 120.164 121.223 -0.109 0.000 2.456 85 L HA 0.036 4.372 4.340 -0.007 0.000 0.224 85 L C 2.349 179.233 176.870 0.024 0.000 1.148 85 L CA 0.315 55.093 54.840 -0.103 0.000 0.825 85 L CB -0.130 41.805 42.059 -0.208 0.000 0.937 85 L HN 0.460 nan 8.230 nan 0.000 0.450 86 W N 0.553 121.761 121.300 -0.154 0.000 2.476 86 W HA -0.129 4.527 4.660 -0.007 0.000 0.281 86 W C 2.434 178.882 176.519 -0.117 0.000 1.230 86 W CA 0.922 58.165 57.345 -0.169 0.000 1.287 86 W CB 0.103 29.394 29.460 -0.282 0.000 1.108 86 W HN 0.091 nan 8.180 nan 0.000 0.567 87 Q N -0.485 119.281 119.800 -0.058 0.000 2.123 87 Q HA -0.164 4.172 4.340 -0.007 0.000 0.199 87 Q C 1.940 177.796 176.000 -0.241 0.000 0.966 87 Q CA 1.260 56.888 55.803 -0.292 0.000 0.845 87 Q CB -0.145 28.387 28.738 -0.343 0.000 0.907 87 Q HN 0.206 nan 8.270 nan 0.000 0.439 88 I N 0.012 120.499 120.570 -0.137 0.000 2.400 88 I HA -0.134 4.032 4.170 -0.007 0.000 0.248 88 I C 1.993 178.086 176.117 -0.039 0.000 1.109 88 I CA 1.053 62.307 61.300 -0.078 0.000 1.425 88 I CB -0.566 37.411 38.000 -0.038 0.000 1.094 88 I HN 0.209 nan 8.210 nan 0.000 0.425 89 I N 0.045 120.605 120.570 -0.016 0.000 2.315 89 I HA -0.257 3.909 4.170 -0.007 0.000 0.248 89 I C 2.461 178.581 176.117 0.005 0.000 1.117 89 I CA 1.396 62.722 61.300 0.042 0.000 1.404 89 I CB -0.383 37.707 38.000 0.149 0.000 1.071 89 I HN 0.161 nan 8.210 nan 0.000 0.419 90 T N 0.276 114.779 114.554 -0.086 0.000 3.023 90 T HA 0.003 4.349 4.350 -0.007 0.000 0.266 90 T C 1.868 176.446 174.700 -0.202 0.000 1.093 90 T CA 0.736 62.738 62.100 -0.164 0.000 1.129 90 T CB -0.121 68.456 68.868 -0.486 0.000 0.899 90 T HN 0.218 nan 8.240 nan 0.000 0.491 91 I N 0.252 120.725 120.570 -0.161 0.000 2.315 91 I HA -0.136 4.030 4.170 -0.007 0.000 0.248 91 I C 2.164 178.195 176.117 -0.144 0.000 1.117 91 I CA 0.978 62.202 61.300 -0.126 0.000 1.404 91 I CB -0.055 37.906 38.000 -0.064 0.000 1.071 91 I HN 0.376 nan 8.210 nan 0.000 0.419 92 C N 0.438 119.721 119.300 -0.029 0.000 2.464 92 C HA 0.059 4.515 4.460 -0.007 0.000 0.278 92 C C 2.981 177.794 174.990 -0.294 0.000 1.375 92 C CA 0.466 59.568 59.018 0.139 0.000 1.761 92 C CB -1.231 26.722 27.740 0.356 0.000 1.944 92 C HN 0.595 nan 8.230 nan 0.000 0.509 93 A N 1.349 123.961 122.820 -0.348 0.000 1.845 93 A HA -0.187 4.129 4.320 -0.007 0.000 0.215 93 A C 2.230 179.220 177.584 -0.990 0.000 1.195 93 A CA 2.661 54.294 52.037 -0.673 0.000 0.616 93 A CB -1.333 17.565 19.000 -0.170 0.000 0.832 93 A HN 0.509 nan 8.150 nan 0.000 0.443 94 T N -0.159 114.115 114.554 -0.467 0.000 2.665 94 T HA -0.103 4.244 4.350 -0.007 0.000 0.268 94 T C 1.941 176.422 174.700 -0.365 0.000 1.035 94 T CA 1.720 63.657 62.100 -0.272 0.000 1.151 94 T CB -0.777 67.939 68.868 -0.253 0.000 0.862 94 T HN 0.614 nan 8.240 nan 0.000 0.438 95 G N 1.016 109.406 108.800 -0.682 0.000 2.418 95 G HA2 -0.015 3.941 3.960 -0.007 0.000 0.217 95 G HA3 -0.015 3.941 3.960 -0.007 0.000 0.217 95 G C 1.869 176.301 174.900 -0.780 0.000 1.158 95 G CA 0.924 45.421 45.100 -1.005 0.000 0.771 95 G HN 0.586 nan 8.290 nan 0.000 0.545 96 A N 0.637 122.971 122.820 -0.811 0.000 1.892 96 A HA 0.022 4.338 4.320 -0.007 0.000 0.218 96 A C 2.163 179.641 177.584 -0.177 0.000 1.188 96 A CA 1.906 53.718 52.037 -0.375 0.000 0.631 96 A CB -0.561 18.046 19.000 -0.655 0.000 0.822 96 A HN 0.306 nan 8.150 nan 0.000 0.447 97 F N -1.211 118.774 119.950 0.058 0.000 2.123 97 F HA 0.014 4.537 4.527 -0.006 0.000 0.289 97 F C 2.428 178.401 175.800 0.288 0.000 1.099 97 F CA 0.666 58.783 58.000 0.194 0.000 1.234 97 F CB -1.342 37.803 39.000 0.242 0.000 1.034 97 F HN 0.071 nan 8.300 nan 0.000 0.479 98 V N -0.636 119.511 119.914 0.389 0.000 2.324 98 V HA -0.305 3.811 4.120 -0.007 0.000 0.250 98 V C 2.487 178.694 176.094 0.188 0.000 1.060 98 V CA 2.512 64.989 62.300 0.295 0.000 1.042 98 V CB -0.617 31.300 31.823 0.156 0.000 0.650 98 V HN 0.405 nan 8.190 nan 0.000 0.450 99 S N -1.009 114.797 115.700 0.178 0.000 2.370 99 S HA -0.239 4.227 4.470 -0.007 0.000 0.226 99 S C 1.502 176.188 174.600 0.144 0.000 1.033 99 S CA 1.686 60.035 58.200 0.248 0.000 1.011 99 S CB -0.521 62.895 63.200 0.360 0.000 0.852 99 S HN 0.859 nan 8.310 nan 0.000 0.457 100 W N 2.303 123.612 121.300 0.015 0.000 2.321 100 W HA -0.253 4.403 4.660 -0.007 0.000 0.306 100 W C 2.320 178.696 176.519 -0.238 0.000 1.217 100 W CA 1.558 58.859 57.345 -0.073 0.000 1.257 100 W CB -0.707 28.713 29.460 -0.067 0.000 1.145 100 W HN 0.366 nan 8.180 nan 0.000 0.509 101 A N 0.827 123.617 122.820 -0.051 0.000 1.851 101 A HA -0.229 4.087 4.320 -0.007 0.000 0.216 101 A C 2.181 179.617 177.584 -0.248 0.000 1.195 101 A CA 1.927 53.875 52.037 -0.148 0.000 0.622 101 A CB -1.334 17.748 19.000 0.137 0.000 0.831 101 A HN 0.318 nan 8.150 nan 0.000 0.444 102 L N -0.909 120.110 121.223 -0.341 0.000 2.042 102 L HA -0.219 4.117 4.340 -0.007 0.000 0.210 102 L C 2.778 179.141 176.870 -0.845 0.000 1.076 102 L CA 1.793 56.245 54.840 -0.648 0.000 0.749 102 L CB -0.358 41.088 42.059 -1.022 0.000 0.893 102 L HN 0.488 nan 8.230 nan 0.000 0.432 103 R N 0.013 120.016 120.500 -0.829 0.000 2.154 103 R HA -0.254 4.082 4.340 -0.007 0.000 0.248 103 R C 2.030 178.070 176.300 -0.434 0.000 1.155 103 R CA 1.985 57.796 56.100 -0.482 0.000 0.979 103 R CB -0.135 29.969 30.300 -0.328 0.000 0.869 103 R HN 0.480 nan 8.270 nan 0.000 0.452 104 E N -0.644 119.288 120.200 -0.448 0.000 2.107 104 E HA -0.117 4.229 4.350 -0.007 0.000 0.191 104 E C 1.944 178.323 176.600 -0.369 0.000 0.982 104 E CA 1.150 57.322 56.400 -0.379 0.000 0.809 104 E CB 0.145 29.665 29.700 -0.301 0.000 0.756 104 E HN 0.148 nan 8.360 nan 0.000 0.459 105 V N 1.958 121.632 119.914 -0.399 0.000 2.469 105 V HA -0.285 3.831 4.120 -0.007 0.000 0.251 105 V C 2.023 177.875 176.094 -0.402 0.000 1.064 105 V CA 1.804 63.804 62.300 -0.500 0.000 1.066 105 V CB -0.460 31.112 31.823 -0.419 0.000 0.667 105 V HN 0.272 nan 8.190 nan 0.000 0.461 106 E N 0.110 120.113 120.200 -0.329 0.000 2.015 106 E HA -0.175 4.171 4.350 -0.007 0.000 0.191 106 E C 2.188 178.580 176.600 -0.347 0.000 0.991 106 E CA 1.619 57.858 56.400 -0.268 0.000 0.802 106 E CB -0.282 29.276 29.700 -0.236 0.000 0.759 106 E HN 0.569 nan 8.360 nan 0.000 0.447 107 I N 0.875 121.163 120.570 -0.470 0.000 2.300 107 I HA -0.282 3.884 4.170 -0.007 0.000 0.252 107 I C 1.880 177.854 176.117 -0.239 0.000 1.119 107 I CA 0.667 61.704 61.300 -0.438 0.000 1.384 107 I CB -0.339 37.423 38.000 -0.397 0.000 1.062 107 I HN 0.127 nan 8.210 nan 0.000 0.426 108 C N 1.231 120.387 119.300 -0.241 0.000 2.353 108 C HA 0.207 4.663 4.460 -0.007 0.000 0.338 108 C C 2.257 177.163 174.990 -0.139 0.000 1.343 108 C CA -0.191 58.724 59.018 -0.172 0.000 1.760 108 C CB -1.631 25.987 27.740 -0.203 0.000 2.111 108 C HN 0.365 nan 8.230 nan 0.000 0.576 109 R N 0.461 120.892 120.500 -0.115 0.000 2.225 109 R HA 0.060 4.396 4.340 -0.007 0.000 0.194 109 R C 1.896 178.198 176.300 0.004 0.000 0.949 109 R CA 0.438 56.506 56.100 -0.054 0.000 1.088 109 R CB 0.127 30.394 30.300 -0.055 0.000 1.106 109 R HN 0.534 nan 8.270 nan 0.000 0.566 110 K N 0.687 121.100 120.400 0.021 0.000 2.186 110 K HA 0.076 4.392 4.320 -0.007 0.000 0.202 110 K C 1.928 178.592 176.600 0.106 0.000 1.052 110 K CA 0.751 57.088 56.287 0.084 0.000 0.965 110 K CB 0.023 32.614 32.500 0.150 0.000 0.746 110 K HN 0.060 nan 8.250 nan 0.000 0.457 111 L N 1.101 122.385 121.223 0.102 0.000 2.313 111 L HA 0.098 4.434 4.340 -0.007 0.000 0.214 111 L C 1.040 177.966 176.870 0.093 0.000 1.119 111 L CA 0.587 55.513 54.840 0.144 0.000 0.809 111 L CB -0.872 41.249 42.059 0.103 0.000 0.933 111 L HN 0.406 nan 8.230 nan 0.000 0.449 112 G N 2.003 110.832 108.800 0.048 0.000 2.372 112 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.297 112 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.297 112 G C 0.017 174.940 174.900 0.038 0.000 1.005 112 G CA 0.623 45.745 45.100 0.035 0.000 1.173 112 G HN 0.456 nan 8.290 nan 0.000 0.511 113 I N -1.535 119.048 120.570 0.020 0.000 3.100 113 I HA 0.845 5.011 4.170 -0.007 0.000 0.312 113 I C 1.285 177.424 176.117 0.037 0.000 1.063 113 I CA -1.198 60.119 61.300 0.027 0.000 1.031 113 I CB 0.787 38.796 38.000 0.014 0.000 1.243 113 I HN 0.286 nan 8.210 nan 0.000 0.483 114 G N 0.125 108.972 108.800 0.079 0.000 2.583 114 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.230 114 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.230 114 G C -0.399 174.568 174.900 0.112 0.000 1.249 114 G CA 0.267 45.467 45.100 0.166 0.000 0.857 114 G HN 0.714 nan 8.290 nan 0.000 0.569 115 Y N 0.348 120.651 120.300 0.004 0.000 2.457 115 Y HA 0.135 4.681 4.550 -0.007 0.000 0.263 115 Y C 2.354 178.253 175.900 -0.001 0.000 1.164 115 Y CA 0.078 58.160 58.100 -0.031 0.000 1.274 115 Y CB 0.070 38.472 38.460 -0.096 0.000 1.097 115 Y HN 0.727 nan 8.280 nan 0.000 0.523 116 H N -0.069 119.103 119.070 0.169 0.000 2.253 116 H HA -0.206 4.346 4.556 -0.006 0.000 0.296 116 H C 2.227 177.682 175.328 0.211 0.000 1.067 116 H CA 2.594 58.737 56.048 0.160 0.000 1.245 116 H CB -0.453 29.356 29.762 0.079 0.000 1.364 116 H HN 0.288 nan 8.280 nan 0.000 0.494 117 I N 0.804 121.540 120.570 0.276 0.000 2.143 117 I HA -0.286 3.880 4.170 -0.007 0.000 0.245 117 I C -0.534 175.721 176.117 0.230 0.000 1.068 117 I CA 1.615 63.033 61.300 0.197 0.000 1.326 117 I CB -1.464 36.595 38.000 0.099 0.000 1.028 117 I HN 0.327 nan 8.210 nan 0.000 0.412 118 P HA -0.225 nan 4.420 nan 0.000 0.214 118 P C 1.853 179.359 177.300 0.343 0.000 1.162 118 P CA 1.553 64.780 63.100 0.212 0.000 0.879 118 P CB -0.278 31.477 31.700 0.091 0.000 0.786 119 F N 1.023 121.100 119.950 0.213 0.000 2.154 119 F HA -0.230 4.293 4.527 -0.007 0.000 0.301 119 F C 2.196 178.134 175.800 0.230 0.000 1.087 119 F CA 1.755 59.877 58.000 0.203 0.000 1.274 119 F CB -0.848 38.241 39.000 0.148 0.000 1.009 119 F HN -0.100 nan 8.300 nan 0.000 0.485 120 A N -0.093 122.925 122.820 0.330 0.000 1.902 120 A HA -0.219 4.097 4.320 -0.007 0.000 0.217 120 A C 2.119 179.792 177.584 0.149 0.000 1.181 120 A CA 1.500 53.666 52.037 0.214 0.000 0.623 120 A CB -1.604 17.533 19.000 0.228 0.000 0.818 120 A HN 0.520 nan 8.150 nan 0.000 0.443 121 F N 1.086 121.084 119.950 0.080 0.000 2.161 121 F HA -0.153 4.369 4.527 -0.007 0.000 0.300 121 F C 2.449 178.273 175.800 0.039 0.000 1.089 121 F CA 1.081 59.123 58.000 0.070 0.000 1.282 121 F CB -0.364 38.700 39.000 0.107 0.000 1.010 121 F HN 0.259 nan 8.300 nan 0.000 0.485 122 A N -0.186 122.598 122.820 -0.060 0.000 1.855 122 A HA -0.180 4.136 4.320 -0.007 0.000 0.215 122 A C 2.121 179.566 177.584 -0.232 0.000 1.191 122 A CA 1.428 53.363 52.037 -0.171 0.000 0.613 122 A CB -1.640 17.284 19.000 -0.126 0.000 0.829 122 A HN 0.392 nan 8.150 nan 0.000 0.442 123 F N 0.639 120.411 119.950 -0.296 0.000 2.176 123 F HA -0.291 4.232 4.527 -0.006 0.000 0.301 123 F C 2.624 178.293 175.800 -0.218 0.000 1.071 123 F CA 1.190 59.052 58.000 -0.230 0.000 1.289 123 F CB -0.219 38.669 39.000 -0.187 0.000 1.028 123 F HN 0.280 nan 8.300 nan 0.000 0.494 124 A N 0.155 122.899 122.820 -0.126 0.000 1.873 124 A HA -0.138 4.178 4.320 -0.007 0.000 0.215 124 A C 2.223 179.637 177.584 -0.283 0.000 1.186 124 A CA 1.778 53.663 52.037 -0.254 0.000 0.616 124 A CB -0.969 17.735 19.000 -0.492 0.000 0.823 124 A HN 0.403 nan 8.150 nan 0.000 0.442 125 I N -0.697 119.649 120.570 -0.374 0.000 2.252 125 I HA -0.208 3.959 4.170 -0.007 0.000 0.245 125 I C 2.410 178.499 176.117 -0.046 0.000 1.102 125 I CA 1.077 62.264 61.300 -0.188 0.000 1.385 125 I CB -0.592 37.323 38.000 -0.141 0.000 1.064 125 I HN 0.362 nan 8.210 nan 0.000 0.414 126 L N 1.890 123.039 121.223 -0.123 0.000 2.011 126 L HA -0.320 4.016 4.340 -0.007 0.000 0.225 126 L C 2.701 179.553 176.870 -0.029 0.000 1.084 126 L CA 2.461 57.221 54.840 -0.133 0.000 0.791 126 L CB -0.951 40.915 42.059 -0.322 0.000 0.898 126 L HN 0.266 nan 8.230 nan 0.000 0.440 127 A N -1.478 121.328 122.820 -0.023 0.000 1.869 127 A HA -0.360 3.956 4.320 -0.007 0.000 0.218 127 A C 2.264 179.935 177.584 0.144 0.000 1.203 127 A CA 2.290 54.348 52.037 0.035 0.000 0.638 127 A CB -1.529 17.481 19.000 0.017 0.000 0.831 127 A HN 0.689 nan 8.150 nan 0.000 0.450 128 Y N -0.089 120.210 120.300 -0.002 0.000 2.029 128 Y HA -0.293 4.253 4.550 -0.006 0.000 0.269 128 Y C 2.130 178.109 175.900 0.132 0.000 1.201 128 Y CA 2.219 60.350 58.100 0.052 0.000 1.115 128 Y CB -0.929 37.514 38.460 -0.028 0.000 0.945 128 Y HN 0.225 nan 8.280 nan 0.000 0.497 129 L N -0.276 121.188 121.223 0.402 0.000 2.005 129 L HA -0.202 4.134 4.340 -0.007 0.000 0.207 129 L C 2.817 179.914 176.870 0.379 0.000 1.072 129 L CA 2.623 57.647 54.840 0.307 0.000 0.744 129 L CB -1.675 40.590 42.059 0.344 0.000 0.895 129 L HN 0.501 nan 8.230 nan 0.000 0.433 130 T N -2.515 112.274 114.554 0.392 0.000 2.802 130 T HA -0.226 4.120 4.350 -0.007 0.000 0.269 130 T C 1.762 176.595 174.700 0.221 0.000 1.062 130 T CA 1.664 63.931 62.100 0.279 0.000 1.133 130 T CB -0.642 68.259 68.868 0.055 0.000 0.852 130 T HN 0.324 nan 8.240 nan 0.000 0.485 131 L N -0.189 121.175 121.223 0.236 0.000 2.209 131 L HA 0.174 4.510 4.340 -0.007 0.000 0.207 131 L C 2.580 179.427 176.870 -0.038 0.000 1.094 131 L CA 0.385 55.353 54.840 0.214 0.000 0.790 131 L CB -0.390 41.916 42.059 0.412 0.000 0.932 131 L HN 0.203 nan 8.230 nan 0.000 0.447 132 V N -1.063 118.883 119.914 0.053 0.000 2.806 132 V HA 0.011 4.127 4.120 -0.007 0.000 0.239 132 V C 1.793 177.909 176.094 0.036 0.000 1.113 132 V CA 0.525 62.852 62.300 0.046 0.000 1.137 132 V CB 0.553 32.537 31.823 0.268 0.000 0.865 132 V HN 0.115 nan 8.190 nan 0.000 0.482 133 L N -1.263 119.899 121.223 -0.101 0.000 2.255 133 L HA 0.245 4.581 4.340 -0.007 0.000 0.196 133 L C 2.124 178.760 176.870 -0.390 0.000 1.202 133 L CA 1.464 56.040 54.840 -0.440 0.000 0.819 133 L CB -0.595 41.107 42.059 -0.595 0.000 1.006 133 L HN 0.177 nan 8.230 nan 0.000 0.480 134 F N 0.428 120.285 119.950 -0.155 0.000 2.024 134 F HA -0.346 4.177 4.527 -0.007 0.000 0.296 134 F C 2.802 178.535 175.800 -0.111 0.000 1.137 134 F CA 2.249 60.173 58.000 -0.127 0.000 1.200 134 F CB -0.937 38.006 39.000 -0.096 0.000 0.954 134 F HN 0.092 nan 8.300 nan 0.000 0.497 135 R N 0.518 121.098 120.500 0.133 0.000 2.122 135 R HA -0.204 4.132 4.340 -0.007 0.000 0.236 135 R C -0.511 175.782 176.300 -0.013 0.000 1.129 135 R CA 2.536 58.672 56.100 0.062 0.000 0.925 135 R CB -1.729 28.640 30.300 0.116 0.000 0.850 135 R HN 0.169 nan 8.270 nan 0.000 0.431 136 P HA -0.149 nan 4.420 nan 0.000 0.216 136 P C 1.455 178.698 177.300 -0.095 0.000 1.150 136 P CA 1.176 64.291 63.100 0.025 0.000 0.843 136 P CB -0.008 31.696 31.700 0.008 0.000 0.787 137 V N -0.854 118.942 119.914 -0.198 0.000 2.261 137 V HA -0.225 3.891 4.120 -0.007 0.000 0.246 137 V C 2.269 178.299 176.094 -0.106 0.000 1.047 137 V CA 1.761 63.934 62.300 -0.211 0.000 1.015 137 V CB -0.985 30.679 31.823 -0.264 0.000 0.642 137 V HN 0.138 nan 8.190 nan 0.000 0.446 138 M N -1.553 118.002 119.600 -0.075 0.000 2.659 138 M HA 0.036 4.512 4.480 -0.007 0.000 0.243 138 M C 1.696 177.929 176.300 -0.113 0.000 1.111 138 M CA 1.302 56.561 55.300 -0.067 0.000 1.070 138 M CB -0.218 32.358 32.600 -0.040 0.000 1.525 138 M HN 0.385 nan 8.290 nan 0.000 0.517 139 M N -1.959 117.537 119.600 -0.173 0.000 2.730 139 M HA 0.161 4.637 4.480 -0.007 0.000 0.258 139 M C 1.463 177.635 176.300 -0.214 0.000 1.279 139 M CA 0.949 56.054 55.300 -0.325 0.000 1.183 139 M CB 1.012 33.204 32.600 -0.680 0.000 1.291 139 M HN 0.382 nan 8.290 nan 0.000 0.518 140 G N -0.043 108.747 108.800 -0.017 0.000 4.259 140 G HA2 0.301 4.257 3.960 -0.007 0.000 0.131 140 G HA3 0.301 4.257 3.960 -0.007 0.000 0.131 140 G C -0.837 174.200 174.900 0.230 0.000 2.033 140 G CA 0.024 45.229 45.100 0.175 0.000 0.934 140 G HN 0.496 nan 8.290 nan 0.000 0.285 141 A N -0.947 122.111 122.820 0.397 0.000 2.479 141 A HA 0.613 4.929 4.320 -0.007 0.000 0.296 141 A C -0.975 176.734 177.584 0.209 0.000 1.121 141 A CA -0.548 51.646 52.037 0.262 0.000 0.743 141 A CB 0.542 19.657 19.000 0.191 0.000 1.323 141 A HN 0.630 nan 8.150 nan 0.000 0.415 142 W N 1.470 122.821 121.300 0.086 0.000 2.109 142 W HA 0.360 5.016 4.660 -0.007 0.000 0.440 142 W C 1.189 177.545 176.519 -0.272 0.000 0.728 142 W CA 0.970 58.347 57.345 0.052 0.000 2.416 142 W CB -0.245 29.363 29.460 0.246 0.000 0.796 142 W HN 0.813 nan 8.180 nan 0.000 0.528 143 G N -1.534 107.216 108.800 -0.083 0.000 2.815 143 G HA2 -0.040 3.916 3.960 -0.007 0.000 0.215 143 G HA3 -0.040 3.916 3.960 -0.007 0.000 0.215 143 G C 0.281 174.986 174.900 -0.326 0.000 1.054 143 G CA -0.096 44.822 45.100 -0.303 0.000 0.832 143 G HN 0.260 nan 8.290 nan 0.000 0.557 144 Y N 1.776 122.075 120.300 -0.002 0.000 2.718 144 Y HA 0.690 5.236 4.550 -0.007 0.000 0.322 144 Y C 1.136 177.148 175.900 0.186 0.000 1.122 144 Y CA -0.689 57.480 58.100 0.114 0.000 1.348 144 Y CB -0.171 38.354 38.460 0.108 0.000 1.174 144 Y HN 0.246 nan 8.280 nan 0.000 0.523 145 A N 0.127 122.970 122.820 0.038 0.000 2.312 145 A HA 0.844 5.160 4.320 -0.007 0.000 0.310 145 A C -0.870 176.278 177.584 -0.727 0.000 1.139 145 A CA -0.668 51.109 52.037 -0.434 0.000 0.886 145 A CB 0.640 19.400 19.000 -0.401 0.000 1.350 145 A HN 0.192 nan 8.150 nan 0.000 0.479 146 F N -1.336 118.188 119.950 -0.711 0.000 2.425 146 F HA 0.689 5.212 4.527 -0.006 0.000 0.331 146 F C -2.538 172.952 175.800 -0.518 0.000 1.085 146 F CA -3.659 53.817 58.000 -0.873 0.000 1.028 146 F CB -0.184 38.129 39.000 -1.145 0.000 1.177 146 F HN 0.188 nan 8.300 nan 0.000 0.487 147 P HA -0.007 nan 4.420 nan 0.000 0.271 147 P C -1.231 176.109 177.300 0.068 0.000 1.244 147 P CA 0.066 62.959 63.100 -0.344 0.000 0.793 147 P CB 0.283 31.569 31.700 -0.691 0.000 0.984 148 Y N -0.130 120.199 120.300 0.048 0.000 2.721 148 Y HA 0.613 5.159 4.550 -0.007 0.000 0.328 148 Y C 0.945 176.880 175.900 0.058 0.000 1.003 148 Y CA -0.695 57.454 58.100 0.081 0.000 1.275 148 Y CB 0.611 39.172 38.460 0.167 0.000 1.097 148 Y HN 0.437 nan 8.280 nan 0.000 0.514 149 G N 1.537 110.487 108.800 0.250 0.000 2.720 149 G HA2 0.418 4.374 3.960 -0.007 0.000 0.295 149 G HA3 0.418 4.374 3.960 -0.007 0.000 0.295 149 G C 0.249 175.263 174.900 0.191 0.000 1.437 149 G CA -0.689 44.519 45.100 0.180 0.000 0.886 149 G HN 0.382 nan 8.290 nan 0.000 0.509 150 I N -0.755 119.861 120.570 0.077 0.000 2.110 150 I HA -0.072 4.094 4.170 -0.007 0.000 0.236 150 I C 1.644 177.634 176.117 -0.211 0.000 1.068 150 I CA 1.430 62.680 61.300 -0.083 0.000 1.333 150 I CB 0.071 38.011 38.000 -0.100 0.000 1.054 150 I HN 0.569 nan 8.210 nan 0.000 0.402 151 W N 0.253 121.536 121.300 -0.028 0.000 3.325 151 W HA 0.038 4.694 4.660 -0.007 0.000 0.370 151 W C 2.177 178.680 176.519 -0.027 0.000 1.169 151 W CA 0.097 57.417 57.345 -0.041 0.000 1.874 151 W CB 0.362 29.818 29.460 -0.007 0.000 1.076 151 W HN 0.137 nan 8.180 nan 0.000 0.684 152 T N -2.098 112.553 114.554 0.163 0.000 3.151 152 T HA -0.141 4.205 4.350 -0.007 0.000 0.239 152 T C 1.790 176.551 174.700 0.103 0.000 0.979 152 T CA 0.879 63.067 62.100 0.147 0.000 1.194 152 T CB -0.689 68.258 68.868 0.132 0.000 0.982 152 T HN 0.309 nan 8.240 nan 0.000 0.428 153 H N 1.165 120.260 119.070 0.042 0.000 2.567 153 H HA 0.092 4.644 4.556 -0.007 0.000 0.281 153 H C 1.010 176.415 175.328 0.128 0.000 1.055 153 H CA 0.296 56.372 56.048 0.047 0.000 1.185 153 H CB -0.311 29.418 29.762 -0.056 0.000 1.325 153 H HN 0.332 nan 8.280 nan 0.000 0.622 154 L N 0.401 121.575 121.223 -0.082 0.000 2.607 154 L HA 0.062 4.398 4.340 -0.007 0.000 0.228 154 L C 1.857 178.814 176.870 0.145 0.000 1.123 154 L CA 0.466 55.292 54.840 -0.022 0.000 0.890 154 L CB 0.356 42.381 42.059 -0.056 0.000 1.103 154 L HN 0.208 nan 8.230 nan 0.000 0.468 155 D N -1.686 118.830 120.400 0.193 0.000 2.327 155 D HA -0.139 4.497 4.640 -0.007 0.000 0.205 155 D C 1.757 178.208 176.300 0.251 0.000 0.989 155 D CA 0.188 54.308 54.000 0.200 0.000 0.873 155 D CB 0.277 41.192 40.800 0.192 0.000 0.955 155 D HN 0.415 nan 8.370 nan 0.000 0.515 156 W N 0.782 122.158 121.300 0.127 0.000 2.476 156 W HA -0.067 4.588 4.660 -0.007 0.000 0.281 156 W C 1.702 178.322 176.519 0.169 0.000 1.230 156 W CA 0.662 58.104 57.345 0.161 0.000 1.287 156 W CB -0.017 29.574 29.460 0.219 0.000 1.108 156 W HN -0.271 nan 8.180 nan 0.000 0.567 157 V N -0.298 119.819 119.914 0.338 0.000 2.346 157 V HA -0.237 3.879 4.120 -0.007 0.000 0.244 157 V C 2.411 178.519 176.094 0.023 0.000 1.037 157 V CA 2.043 64.414 62.300 0.118 0.000 1.029 157 V CB -0.895 31.081 31.823 0.254 0.000 0.663 157 V HN 0.194 nan 8.190 nan 0.000 0.454 158 S N 0.037 115.843 115.700 0.177 0.000 2.363 158 S HA -0.236 4.230 4.470 -0.007 0.000 0.218 158 S C 2.042 176.910 174.600 0.448 0.000 1.035 158 S CA 1.883 60.326 58.200 0.406 0.000 1.043 158 S CB -0.549 62.831 63.200 0.299 0.000 0.986 158 S HN 0.600 nan 8.310 nan 0.000 0.423 159 N N 0.266 119.077 118.700 0.185 0.000 2.037 159 N HA -0.125 4.611 4.740 -0.007 0.000 0.196 159 N C 1.808 177.347 175.510 0.048 0.000 1.034 159 N CA 2.111 55.216 53.050 0.091 0.000 0.861 159 N CB -0.870 37.643 38.487 0.042 0.000 1.039 159 N HN 0.463 nan 8.380 nan 0.000 0.427 160 T N 0.070 114.568 114.554 -0.093 0.000 2.737 160 T HA -0.044 4.302 4.350 -0.007 0.000 0.265 160 T C 1.844 176.617 174.700 0.123 0.000 1.038 160 T CA 1.311 63.325 62.100 -0.143 0.000 1.144 160 T CB -0.781 67.731 68.868 -0.593 0.000 0.866 160 T HN 0.388 nan 8.240 nan 0.000 0.434 161 G N 0.481 109.320 108.800 0.064 0.000 2.552 161 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.216 161 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.216 161 G C 1.217 176.379 174.900 0.436 0.000 1.240 161 G CA 0.853 46.091 45.100 0.230 0.000 0.796 161 G HN 0.484 nan 8.290 nan 0.000 0.568 162 Y N 1.498 121.931 120.300 0.220 0.000 2.173 162 Y HA -0.221 4.325 4.550 -0.007 0.000 0.282 162 Y C 3.333 179.303 175.900 0.116 0.000 1.192 162 Y CA 1.676 59.882 58.100 0.177 0.000 1.176 162 Y CB -0.983 37.535 38.460 0.097 0.000 0.969 162 Y HN 0.168 nan 8.280 nan 0.000 0.519 163 T N -0.509 114.129 114.554 0.141 0.000 2.602 163 T HA -0.333 4.013 4.350 -0.007 0.000 0.264 163 T C 1.314 175.907 174.700 -0.180 0.000 1.085 163 T CA 2.351 64.342 62.100 -0.182 0.000 1.164 163 T CB -0.853 67.629 68.868 -0.643 0.000 0.860 163 T HN 0.449 nan 8.240 nan 0.000 0.442 164 Y N 1.224 121.671 120.300 0.246 0.000 2.616 164 Y HA 0.278 4.824 4.550 -0.007 0.000 0.296 164 Y C 2.084 178.137 175.900 0.255 0.000 1.154 164 Y CA 0.239 58.481 58.100 0.236 0.000 1.325 164 Y CB -0.534 38.097 38.460 0.285 0.000 1.007 164 Y HN 0.506 nan 8.280 nan 0.000 0.542 165 G N -0.007 108.998 108.800 0.342 0.000 3.405 165 G HA2 -0.264 3.693 3.960 -0.007 0.000 0.246 165 G HA3 -0.264 3.693 3.960 -0.007 0.000 0.246 165 G C -0.234 174.829 174.900 0.271 0.000 1.852 165 G CA -0.104 45.159 45.100 0.273 0.000 1.510 165 G HN 0.210 nan 8.290 nan 0.000 0.570 166 N N 0.390 119.290 118.700 0.333 0.000 2.727 166 N HA 0.527 5.263 4.740 -0.007 0.000 0.252 166 N C 0.343 176.104 175.510 0.418 0.000 1.283 166 N CA -0.404 52.873 53.050 0.378 0.000 0.782 166 N CB 0.428 39.176 38.487 0.436 0.000 1.199 166 N HN 0.257 nan 8.380 nan 0.000 0.520 167 F N 1.076 121.099 119.950 0.121 0.000 2.158 167 F HA -0.337 4.186 4.527 -0.007 0.000 0.299 167 F C 1.920 177.426 175.800 -0.490 0.000 1.060 167 F CA 1.951 59.876 58.000 -0.125 0.000 1.284 167 F CB 0.065 38.945 39.000 -0.200 0.000 1.035 167 F HN 0.619 nan 8.300 nan 0.000 0.496 168 H N -2.622 116.309 119.070 -0.231 0.000 2.437 168 H HA -0.254 4.298 4.556 -0.007 0.000 0.296 168 H C 1.041 176.174 175.328 -0.325 0.000 1.121 168 H CA 2.168 57.994 56.048 -0.371 0.000 1.255 168 H CB -0.419 29.201 29.762 -0.237 0.000 1.366 168 H HN 0.339 nan 8.280 nan 0.000 0.512 169 Y N -0.176 120.067 120.300 -0.094 0.000 2.547 169 Y HA 0.150 4.697 4.550 -0.006 0.000 0.325 169 Y C 1.131 176.878 175.900 -0.255 0.000 1.165 169 Y CA 0.183 58.293 58.100 0.016 0.000 1.300 169 Y CB -0.606 37.977 38.460 0.206 0.000 1.126 169 Y HN 0.270 nan 8.280 nan 0.000 0.513 170 N N 0.781 119.092 118.700 -0.647 0.000 2.473 170 N HA 0.210 4.946 4.740 -0.007 0.000 0.291 170 N C -1.917 173.079 175.510 -0.856 0.000 1.083 170 N CA -1.907 50.239 53.050 -1.507 0.000 0.951 170 N CB 0.516 37.944 38.487 -1.765 0.000 1.164 170 N HN -0.148 nan 8.380 nan 0.000 0.480 171 P HA -0.140 nan 4.420 nan 0.000 0.208 171 P C 1.579 178.717 177.300 -0.271 0.000 1.195 171 P CA 2.486 65.127 63.100 -0.764 0.000 0.927 171 P CB -0.073 31.007 31.700 -1.033 0.000 0.778 172 A N -0.605 122.060 122.820 -0.259 0.000 1.855 172 A HA -0.254 4.062 4.320 -0.007 0.000 0.215 172 A C 2.432 180.087 177.584 0.117 0.000 1.191 172 A CA 1.818 53.902 52.037 0.079 0.000 0.613 172 A CB -2.120 16.797 19.000 -0.138 0.000 0.829 172 A HN 0.275 nan 8.150 nan 0.000 0.442 173 H N 0.063 119.062 119.070 -0.118 0.000 2.278 173 H HA -0.306 4.246 4.556 -0.007 0.000 0.287 173 H C 2.005 177.339 175.328 0.009 0.000 1.107 173 H CA 2.748 58.781 56.048 -0.025 0.000 1.192 173 H CB -0.672 29.071 29.762 -0.032 0.000 1.346 173 H HN 0.487 nan 8.280 nan 0.000 0.478 174 M N -0.005 119.761 119.600 0.277 0.000 2.089 174 M HA -0.204 4.272 4.480 -0.007 0.000 0.257 174 M C 2.043 178.469 176.300 0.210 0.000 1.071 174 M CA 2.130 57.578 55.300 0.247 0.000 1.096 174 M CB -0.077 32.607 32.600 0.140 0.000 1.330 174 M HN 0.229 nan 8.290 nan 0.000 0.403 175 I N 1.001 121.704 120.570 0.222 0.000 2.072 175 I HA -0.194 3.972 4.170 -0.007 0.000 0.235 175 I C 2.753 179.125 176.117 0.425 0.000 1.058 175 I CA 1.690 63.166 61.300 0.294 0.000 1.320 175 I CB -2.270 35.901 38.000 0.286 0.000 1.047 175 I HN 0.412 nan 8.210 nan 0.000 0.397 176 A N 0.831 123.843 122.820 0.321 0.000 2.093 176 A HA -0.209 4.107 4.320 -0.007 0.000 0.222 176 A C 2.379 180.192 177.584 0.381 0.000 1.162 176 A CA 1.435 53.666 52.037 0.324 0.000 0.655 176 A CB -0.756 18.355 19.000 0.184 0.000 0.805 176 A HN 0.409 nan 8.150 nan 0.000 0.461 177 I N -0.976 119.714 120.570 0.200 0.000 2.141 177 I HA -0.166 4.000 4.170 -0.007 0.000 0.236 177 I C 2.657 178.988 176.117 0.357 0.000 1.071 177 I CA 1.597 62.998 61.300 0.168 0.000 1.345 177 I CB -0.916 37.191 38.000 0.179 0.000 1.066 177 I HN 0.295 nan 8.210 nan 0.000 0.406 178 S N 0.949 116.836 115.700 0.313 0.000 2.372 178 S HA -0.247 4.219 4.470 -0.007 0.000 0.227 178 S C 1.889 176.594 174.600 0.174 0.000 1.044 178 S CA 1.814 60.141 58.200 0.210 0.000 1.050 178 S CB -0.572 62.645 63.200 0.028 0.000 0.901 178 S HN 0.246 nan 8.310 nan 0.000 0.447 179 F N 0.463 120.481 119.950 0.112 0.000 2.065 179 F HA -0.122 4.402 4.527 -0.006 0.000 0.298 179 F C 2.035 177.857 175.800 0.035 0.000 1.112 179 F CA 1.420 59.444 58.000 0.039 0.000 1.212 179 F CB -0.662 38.346 39.000 0.013 0.000 0.975 179 F HN 0.133 nan 8.300 nan 0.000 0.476 180 F N -0.858 119.170 119.950 0.129 0.000 2.065 180 F HA -0.258 4.265 4.527 -0.007 0.000 0.298 180 F C 2.264 178.022 175.800 -0.071 0.000 1.112 180 F CA 1.632 59.604 58.000 -0.047 0.000 1.212 180 F CB -1.028 37.844 39.000 -0.213 0.000 0.975 180 F HN -0.138 nan 8.300 nan 0.000 0.476 181 F N 0.052 120.124 119.950 0.204 0.000 2.171 181 F HA -0.205 4.318 4.527 -0.006 0.000 0.300 181 F C 2.468 178.292 175.800 0.040 0.000 1.090 181 F CA 1.719 59.779 58.000 0.100 0.000 1.293 181 F CB -1.435 37.604 39.000 0.065 0.000 1.013 181 F HN -0.135 nan 8.300 nan 0.000 0.486 182 T N -0.330 114.344 114.554 0.201 0.000 2.569 182 T HA -0.256 4.090 4.350 -0.007 0.000 0.263 182 T C 1.967 176.694 174.700 0.045 0.000 1.074 182 T CA 1.650 63.791 62.100 0.067 0.000 1.176 182 T CB -0.625 68.222 68.868 -0.035 0.000 0.863 182 T HN 0.231 nan 8.240 nan 0.000 0.410 183 N N 0.921 119.627 118.700 0.010 0.000 2.348 183 N HA -0.082 4.654 4.740 -0.007 0.000 0.185 183 N C 1.962 177.475 175.510 0.006 0.000 1.019 183 N CA 0.981 54.020 53.050 -0.018 0.000 0.880 183 N CB -0.144 38.303 38.487 -0.067 0.000 0.965 183 N HN 0.402 nan 8.380 nan 0.000 0.437 184 A N 1.449 124.294 122.820 0.041 0.000 1.858 184 A HA -0.137 4.179 4.320 -0.007 0.000 0.216 184 A C 2.295 179.930 177.584 0.084 0.000 1.190 184 A CA 1.099 53.175 52.037 0.066 0.000 0.617 184 A CB -0.735 18.330 19.000 0.109 0.000 0.827 184 A HN 0.387 nan 8.150 nan 0.000 0.443 185 L N -0.727 120.560 121.223 0.106 0.000 1.988 185 L HA 0.030 4.366 4.340 -0.007 0.000 0.207 185 L C 2.592 179.506 176.870 0.074 0.000 1.071 185 L CA 2.225 57.122 54.840 0.095 0.000 0.744 185 L CB -0.716 41.398 42.059 0.091 0.000 0.893 185 L HN 0.304 nan 8.230 nan 0.000 0.433 186 A N 0.202 123.055 122.820 0.054 0.000 1.971 186 A HA -0.307 4.009 4.320 -0.007 0.000 0.222 186 A C 2.400 180.005 177.584 0.036 0.000 1.182 186 A CA 2.545 54.600 52.037 0.031 0.000 0.649 186 A CB -1.307 17.689 19.000 -0.006 0.000 0.818 186 A HN 0.688 nan 8.150 nan 0.000 0.458 187 L N -1.409 119.840 121.223 0.043 0.000 2.156 187 L HA 0.036 4.372 4.340 -0.007 0.000 0.208 187 L C 2.635 179.552 176.870 0.079 0.000 1.095 187 L CA 1.323 56.203 54.840 0.065 0.000 0.770 187 L CB -0.324 41.767 42.059 0.054 0.000 0.914 187 L HN 0.355 nan 8.230 nan 0.000 0.439 188 A N -0.069 122.791 122.820 0.068 0.000 2.015 188 A HA -0.134 4.182 4.320 -0.007 0.000 0.219 188 A C 2.158 179.785 177.584 0.071 0.000 1.163 188 A CA 1.447 53.523 52.037 0.064 0.000 0.646 188 A CB -0.536 18.505 19.000 0.069 0.000 0.806 188 A HN 0.515 nan 8.150 nan 0.000 0.448 189 L N -2.025 119.253 121.223 0.091 0.000 2.034 189 L HA -0.093 4.243 4.340 -0.007 0.000 0.203 189 L C 2.629 179.527 176.870 0.047 0.000 1.074 189 L CA 1.674 56.589 54.840 0.124 0.000 0.748 189 L CB -0.511 41.652 42.059 0.173 0.000 0.905 189 L HN 0.693 nan 8.230 nan 0.000 0.439 190 H N -0.548 118.473 119.070 -0.083 0.000 2.457 190 H HA -0.069 4.483 4.556 -0.006 0.000 0.294 190 H C 1.903 177.188 175.328 -0.071 0.000 1.064 190 H CA 1.356 57.325 56.048 -0.131 0.000 1.330 190 H CB -0.068 29.589 29.762 -0.175 0.000 1.395 190 H HN 0.246 nan 8.280 nan 0.000 0.541 191 G N 0.083 108.852 108.800 -0.052 0.000 2.434 191 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.214 191 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.214 191 G C 1.846 176.684 174.900 -0.103 0.000 1.202 191 G CA 0.772 45.830 45.100 -0.070 0.000 0.788 191 G HN 0.572 nan 8.290 nan 0.000 0.539 192 A N -0.118 122.675 122.820 -0.045 0.000 2.067 192 A HA 0.315 4.631 4.320 -0.007 0.000 0.217 192 A C 2.374 179.916 177.584 -0.072 0.000 1.156 192 A CA 0.663 52.681 52.037 -0.033 0.000 0.683 192 A CB -0.228 18.785 19.000 0.023 0.000 0.808 192 A HN 0.351 nan 8.150 nan 0.000 0.455 193 L N -0.616 120.550 121.223 -0.096 0.000 2.005 193 L HA -0.146 4.190 4.340 -0.007 0.000 0.207 193 L C 2.552 179.291 176.870 -0.219 0.000 1.072 193 L CA 1.224 55.980 54.840 -0.140 0.000 0.744 193 L CB -0.407 41.585 42.059 -0.112 0.000 0.895 193 L HN 0.271 nan 8.230 nan 0.000 0.433 194 V N -0.039 119.699 119.914 -0.292 0.000 2.223 194 V HA -0.329 3.787 4.120 -0.007 0.000 0.244 194 V C 2.424 178.416 176.094 -0.169 0.000 1.045 194 V CA 1.684 63.830 62.300 -0.255 0.000 1.000 194 V CB -0.562 31.063 31.823 -0.330 0.000 0.635 194 V HN 0.334 nan 8.190 nan 0.000 0.445 195 L N 0.116 121.252 121.223 -0.145 0.000 2.082 195 L HA -0.353 3.983 4.340 -0.007 0.000 0.223 195 L C 2.657 179.465 176.870 -0.103 0.000 1.086 195 L CA 2.239 57.020 54.840 -0.099 0.000 0.793 195 L CB -0.789 41.224 42.059 -0.077 0.000 0.896 195 L HN 0.380 nan 8.230 nan 0.000 0.441 196 S N -1.312 114.311 115.700 -0.128 0.000 2.402 196 S HA -0.078 4.388 4.470 -0.007 0.000 0.229 196 S C 1.856 176.356 174.600 -0.167 0.000 1.021 196 S CA 1.107 59.219 58.200 -0.147 0.000 0.974 196 S CB -0.013 63.069 63.200 -0.197 0.000 0.800 196 S HN 0.526 nan 8.310 nan 0.000 0.484 197 A N -0.133 122.586 122.820 -0.168 0.000 2.132 197 A HA 0.544 4.860 4.320 -0.007 0.000 0.213 197 A C 1.808 179.321 177.584 -0.119 0.000 1.154 197 A CA 0.997 52.942 52.037 -0.154 0.000 0.753 197 A CB -0.251 18.672 19.000 -0.128 0.000 0.826 197 A HN 0.490 nan 8.150 nan 0.000 0.469 198 A N -1.276 121.484 122.820 -0.101 0.000 2.431 198 A HA 0.347 4.663 4.320 -0.007 0.000 0.239 198 A C 0.524 178.068 177.584 -0.068 0.000 1.230 198 A CA -0.082 51.910 52.037 -0.076 0.000 0.928 198 A CB -0.032 18.930 19.000 -0.063 0.000 1.006 198 A HN 0.395 nan 8.150 nan 0.000 0.520 199 N N 0.452 119.106 118.700 -0.076 0.000 2.732 199 N HA 0.148 4.884 4.740 -0.007 0.000 0.230 199 N C -2.743 172.727 175.510 -0.066 0.000 1.487 199 N CA -0.734 52.279 53.050 -0.061 0.000 0.765 199 N CB 1.441 39.898 38.487 -0.049 0.000 1.384 199 N HN 0.061 nan 8.380 nan 0.000 0.530 200 P HA -0.021 nan 4.420 nan 0.000 0.239 200 P C 0.647 177.916 177.300 -0.051 0.000 1.302 200 P CA 0.582 63.638 63.100 -0.074 0.000 0.676 200 P CB 0.560 32.210 31.700 -0.084 0.000 1.093 201 E N -0.365 119.810 120.200 -0.043 0.000 4.452 201 E HA 0.110 4.456 4.350 -0.007 0.000 0.538 201 E C 0.302 176.887 176.600 -0.024 0.000 0.919 201 E CA -0.094 56.289 56.400 -0.028 0.000 3.456 201 E CB -0.022 29.664 29.700 -0.023 0.000 2.092 201 E HN 0.104 nan 8.360 nan 0.000 0.530 202 K N -1.086 119.303 120.400 -0.018 0.000 3.098 202 K HA 0.294 4.610 4.320 -0.007 0.000 0.170 202 K C -0.557 176.035 176.600 -0.013 0.000 1.106 202 K CA 0.303 56.581 56.287 -0.015 0.000 0.864 202 K CB 0.440 32.933 32.500 -0.011 0.000 1.047 202 K HN 0.563 nan 8.250 nan 0.000 0.609 203 G N 1.259 110.050 108.800 -0.015 0.000 3.732 203 G HA2 -0.067 3.889 3.960 -0.007 0.000 0.220 203 G HA3 -0.067 3.889 3.960 -0.007 0.000 0.220 203 G C -0.771 174.120 174.900 -0.015 0.000 0.903 203 G CA -0.573 44.520 45.100 -0.013 0.000 0.896 203 G HN 0.121 nan 8.290 nan 0.000 0.685 204 K N 1.427 121.814 120.400 -0.021 0.000 2.221 204 K HA 0.546 4.862 4.320 -0.007 0.000 0.258 204 K C 0.674 177.252 176.600 -0.036 0.000 0.944 204 K CA -0.557 55.713 56.287 -0.027 0.000 0.823 204 K CB 2.053 34.534 32.500 -0.031 0.000 1.113 204 K HN 0.403 nan 8.250 nan 0.000 0.431 205 E N 1.154 121.332 120.200 -0.037 0.000 3.194 205 E HA -0.057 4.289 4.350 -0.007 0.000 0.343 205 E C 0.228 176.794 176.600 -0.058 0.000 1.500 205 E CA 0.440 56.817 56.400 -0.040 0.000 1.748 205 E CB 0.265 29.945 29.700 -0.033 0.000 0.994 205 E HN 0.382 nan 8.360 nan 0.000 0.644 206 M N 1.078 120.643 119.600 -0.057 0.000 2.027 206 M HA 0.247 4.723 4.480 -0.007 0.000 0.329 206 M C -0.972 175.277 176.300 -0.084 0.000 0.971 206 M CA -0.714 54.545 55.300 -0.069 0.000 0.933 206 M CB 0.628 33.200 32.600 -0.047 0.000 1.392 206 M HN 0.185 nan 8.290 nan 0.000 0.394 207 R N 1.847 122.257 120.500 -0.150 0.000 2.924 207 R HA 0.205 4.541 4.340 -0.007 0.000 0.272 207 R C 0.271 176.513 176.300 -0.096 0.000 1.012 207 R CA 0.282 56.234 56.100 -0.248 0.000 1.171 207 R CB -0.266 29.734 30.300 -0.500 0.000 1.086 207 R HN 0.758 nan 8.270 nan 0.000 0.489 208 T N -2.134 112.443 114.554 0.037 0.000 2.945 208 T HA 0.334 4.680 4.350 -0.007 0.000 0.286 208 T C -1.707 173.115 174.700 0.203 0.000 1.025 208 T CA -1.782 60.412 62.100 0.157 0.000 1.039 208 T CB 1.906 70.891 68.868 0.195 0.000 1.068 208 T HN 0.255 nan 8.240 nan 0.000 0.497 209 P HA -0.094 nan 4.420 nan 0.000 0.219 209 P C 0.986 178.348 177.300 0.104 0.000 1.146 209 P CA 0.951 64.104 63.100 0.088 0.000 0.808 209 P CB 0.004 31.735 31.700 0.052 0.000 0.779 210 D N -0.565 119.886 120.400 0.086 0.000 2.239 210 D HA -0.200 4.436 4.640 -0.007 0.000 0.202 210 D C 1.579 177.862 176.300 -0.028 0.000 0.993 210 D CA 1.299 55.300 54.000 0.002 0.000 0.874 210 D CB -0.312 40.457 40.800 -0.053 0.000 0.922 210 D HN 0.427 nan 8.370 nan 0.000 0.464 211 H N 0.181 119.284 119.070 0.055 0.000 2.482 211 H HA 0.078 4.629 4.556 -0.008 0.000 0.286 211 H C 1.953 177.367 175.328 0.143 0.000 1.017 211 H CA 0.599 56.698 56.048 0.085 0.000 1.322 211 H CB 0.234 30.024 29.762 0.046 0.000 1.426 211 H HN 0.182 nan 8.280 nan 0.000 0.546 212 E N 0.631 120.964 120.200 0.221 0.000 2.015 212 E HA -0.152 4.194 4.350 -0.007 0.000 0.191 212 E C 1.472 178.239 176.600 0.279 0.000 0.991 212 E CA 1.385 57.902 56.400 0.196 0.000 0.802 212 E CB 0.094 29.848 29.700 0.090 0.000 0.759 212 E HN 0.582 nan 8.360 nan 0.000 0.447 213 D N 0.292 120.799 120.400 0.178 0.000 2.117 213 D HA -0.127 4.509 4.640 -0.007 0.000 0.197 213 D C 1.979 178.379 176.300 0.168 0.000 0.987 213 D CA 1.295 55.387 54.000 0.153 0.000 0.829 213 D CB -0.419 40.429 40.800 0.081 0.000 0.961 213 D HN 0.120 nan 8.370 nan 0.000 0.460 214 T N 1.148 115.788 114.554 0.142 0.000 2.674 214 T HA -0.163 4.183 4.350 -0.007 0.000 0.265 214 T C 1.696 176.494 174.700 0.163 0.000 1.039 214 T CA 0.911 63.075 62.100 0.105 0.000 1.150 214 T CB -0.635 68.260 68.868 0.044 0.000 0.864 214 T HN 0.157 nan 8.240 nan 0.000 0.427 215 F N 0.663 120.679 119.950 0.111 0.000 2.091 215 F HA -0.137 4.385 4.527 -0.008 0.000 0.299 215 F C 1.815 177.687 175.800 0.121 0.000 1.103 215 F CA 1.379 59.452 58.000 0.122 0.000 1.228 215 F CB -0.394 38.708 39.000 0.170 0.000 0.984 215 F HN 0.112 nan 8.300 nan 0.000 0.477 216 F N 0.300 120.274 119.950 0.040 0.000 2.220 216 F HA 0.138 4.665 4.527 -0.001 0.000 0.290 216 F C 2.675 178.438 175.800 -0.061 0.000 1.080 216 F CA 1.125 59.079 58.000 -0.078 0.000 1.318 216 F CB -0.641 38.448 39.000 0.149 0.000 1.063 216 F HN -0.277 nan 8.300 nan 0.000 0.498 217 R N 0.222 120.850 120.500 0.213 0.000 2.154 217 R HA -0.202 4.134 4.340 -0.007 0.000 0.248 217 R C 0.391 176.691 176.300 0.001 0.000 1.155 217 R CA 1.825 57.991 56.100 0.110 0.000 0.979 217 R CB -0.422 29.915 30.300 0.063 0.000 0.869 217 R HN 0.137 nan 8.270 nan 0.000 0.452 218 D N -0.457 119.912 120.400 -0.052 0.000 2.519 218 D HA 0.024 4.660 4.640 -0.007 0.000 0.238 218 D C 0.222 176.384 176.300 -0.230 0.000 1.192 218 D CA 0.161 54.091 54.000 -0.116 0.000 0.835 218 D CB 0.570 41.310 40.800 -0.099 0.000 0.975 218 D HN 0.057 nan 8.370 nan 0.000 0.490 219 L N -0.691 120.383 121.223 -0.250 0.000 3.383 219 L HA 0.129 4.465 4.340 -0.007 0.000 0.169 219 L C 1.768 178.516 176.870 -0.204 0.000 1.161 219 L CA 0.593 55.221 54.840 -0.352 0.000 0.847 219 L CB -0.563 41.103 42.059 -0.656 0.000 1.514 219 L HN -0.002 nan 8.230 nan 0.000 0.582 220 V N -2.195 117.638 119.914 -0.135 0.000 2.725 220 V HA 0.564 4.680 4.120 -0.007 0.000 0.247 220 V C 1.418 177.515 176.094 0.003 0.000 1.058 220 V CA 1.022 63.295 62.300 -0.046 0.000 1.080 220 V CB -0.075 31.758 31.823 0.016 0.000 0.713 220 V HN 0.680 nan 8.190 nan 0.000 0.465 221 G N -1.333 107.485 108.800 0.031 0.000 2.551 221 G HA2 -0.146 3.810 3.960 -0.007 0.000 0.186 221 G HA3 -0.146 3.810 3.960 -0.007 0.000 0.186 221 G C -0.361 174.594 174.900 0.091 0.000 1.002 221 G CA 0.140 45.263 45.100 0.038 0.000 0.723 221 G HN 0.500 nan 8.290 nan 0.000 0.481 222 Y N 1.139 121.456 120.300 0.028 0.000 2.492 222 Y HA 0.752 5.298 4.550 -0.008 0.000 0.346 222 Y C -0.830 175.135 175.900 0.109 0.000 0.997 222 Y CA -1.286 56.843 58.100 0.048 0.000 1.025 222 Y CB 2.478 40.957 38.460 0.032 0.000 1.263 222 Y HN 0.274 nan 8.280 nan 0.000 0.454 223 S N 6.186 122.245 115.700 0.598 0.000 2.721 223 S HA 0.295 4.761 4.470 -0.007 0.000 0.264 223 S C 0.380 175.206 174.600 0.376 0.000 1.161 223 S CA -0.542 57.896 58.200 0.397 0.000 1.113 223 S CB 0.284 63.644 63.200 0.267 0.000 1.079 223 S HN 0.790 nan 8.310 nan 0.000 0.479 224 I N 4.560 125.319 120.570 0.316 0.000 2.493 224 I HA 0.242 4.408 4.170 -0.007 0.000 0.254 224 I C 0.987 177.174 176.117 0.117 0.000 1.160 224 I CA 1.872 63.338 61.300 0.278 0.000 1.445 224 I CB -0.156 37.843 38.000 -0.001 0.000 1.086 224 I HN 0.969 nan 8.210 nan 0.000 0.433 225 G N -1.144 107.681 108.800 0.042 0.000 2.663 225 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.686 225 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.686 225 G C 0.329 175.202 174.900 -0.046 0.000 1.246 225 G CA -0.386 44.721 45.100 0.010 0.000 0.795 225 G HN 0.177 nan 8.290 nan 0.000 0.627 226 T N 1.138 115.667 114.554 -0.041 0.000 2.364 226 T HA -0.349 3.997 4.350 -0.007 0.000 0.234 226 T C 2.543 177.175 174.700 -0.112 0.000 1.421 226 T CA 2.606 64.662 62.100 -0.074 0.000 1.176 226 T CB -0.526 68.340 68.868 -0.004 0.000 0.859 226 T HN 1.332 nan 8.240 nan 0.000 0.407 227 L N 1.880 123.089 121.223 -0.023 0.000 2.113 227 L HA -0.179 4.157 4.340 -0.007 0.000 0.221 227 L C 2.492 179.339 176.870 -0.038 0.000 1.084 227 L CA 2.461 57.303 54.840 0.002 0.000 0.787 227 L CB -1.478 40.583 42.059 0.004 0.000 0.893 227 L HN 0.483 nan 8.230 nan 0.000 0.440 228 G N -0.435 108.326 108.800 -0.065 0.000 2.777 228 G HA2 -0.415 3.541 3.960 -0.007 0.000 0.217 228 G HA3 -0.415 3.541 3.960 -0.007 0.000 0.217 228 G C 1.588 176.406 174.900 -0.136 0.000 1.295 228 G CA 1.253 46.303 45.100 -0.083 0.000 0.800 228 G HN 0.468 nan 8.290 nan 0.000 0.637 229 I N 0.562 120.995 120.570 -0.230 0.000 2.236 229 I HA -0.265 3.901 4.170 -0.007 0.000 0.249 229 I C 2.535 178.484 176.117 -0.280 0.000 1.102 229 I CA 2.167 63.272 61.300 -0.325 0.000 1.365 229 I CB -0.364 37.292 38.000 -0.573 0.000 1.051 229 I HN 0.445 nan 8.210 nan 0.000 0.420 230 H N -0.977 117.952 119.070 -0.236 0.000 2.395 230 H HA 0.011 4.564 4.556 -0.006 0.000 0.299 230 H C 2.343 177.586 175.328 -0.143 0.000 1.070 230 H CA 0.798 56.724 56.048 -0.204 0.000 1.356 230 H CB 0.063 29.712 29.762 -0.189 0.000 1.401 230 H HN 0.247 nan 8.280 nan 0.000 0.524 231 R N 0.031 120.523 120.500 -0.014 0.000 2.090 231 R HA -0.079 4.257 4.340 -0.007 0.000 0.228 231 R C 1.926 178.200 176.300 -0.044 0.000 1.110 231 R CA 0.618 56.702 56.100 -0.028 0.000 0.973 231 R CB -0.039 30.245 30.300 -0.026 0.000 0.869 231 R HN 0.149 nan 8.270 nan 0.000 0.440 232 L N -0.251 120.931 121.223 -0.068 0.000 1.976 232 L HA -0.097 4.239 4.340 -0.007 0.000 0.209 232 L C 2.532 179.358 176.870 -0.073 0.000 1.071 232 L CA 2.147 56.938 54.840 -0.082 0.000 0.746 232 L CB -1.139 40.852 42.059 -0.112 0.000 0.890 232 L HN 0.276 nan 8.230 nan 0.000 0.432 233 G N -0.547 108.207 108.800 -0.076 0.000 2.556 233 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.220 233 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.220 233 G C 1.650 176.517 174.900 -0.054 0.000 1.156 233 G CA 1.428 46.492 45.100 -0.059 0.000 0.766 233 G HN 0.255 nan 8.290 nan 0.000 0.583 234 L N -0.223 120.974 121.223 -0.042 0.000 1.943 234 L HA -0.023 4.313 4.340 -0.007 0.000 0.215 234 L C 2.628 179.452 176.870 -0.077 0.000 1.074 234 L CA 1.889 56.707 54.840 -0.037 0.000 0.759 234 L CB -0.802 41.256 42.059 -0.002 0.000 0.888 234 L HN 0.302 nan 8.230 nan 0.000 0.433 235 L N -0.710 120.469 121.223 -0.073 0.000 1.952 235 L HA -0.305 4.031 4.340 -0.007 0.000 0.236 235 L C 2.320 179.139 176.870 -0.086 0.000 1.092 235 L CA 2.256 57.041 54.840 -0.091 0.000 0.817 235 L CB -1.027 40.999 42.059 -0.055 0.000 0.907 235 L HN 0.323 nan 8.230 nan 0.000 0.438 236 L N -0.493 120.717 121.223 -0.022 0.000 2.107 236 L HA -0.446 3.890 4.340 -0.007 0.000 0.242 236 L C 2.569 179.385 176.870 -0.090 0.000 1.115 236 L CA 2.705 57.562 54.840 0.027 0.000 0.842 236 L CB -1.835 40.209 42.059 -0.024 0.000 0.941 236 L HN 0.725 nan 8.230 nan 0.000 0.448 237 S N -0.265 115.331 115.700 -0.173 0.000 2.370 237 S HA -0.177 4.289 4.470 -0.007 0.000 0.226 237 S C 1.946 176.373 174.600 -0.288 0.000 1.033 237 S CA 1.365 59.393 58.200 -0.288 0.000 1.011 237 S CB -0.843 62.231 63.200 -0.210 0.000 0.852 237 S HN 0.367 nan 8.310 nan 0.000 0.457 238 L N 1.242 122.312 121.223 -0.256 0.000 1.971 238 L HA -0.148 4.188 4.340 -0.007 0.000 0.215 238 L C 3.034 179.647 176.870 -0.429 0.000 1.072 238 L CA 1.798 56.404 54.840 -0.392 0.000 0.758 238 L CB -0.862 40.945 42.059 -0.420 0.000 0.889 238 L HN 0.359 nan 8.230 nan 0.000 0.433 239 S N -0.527 114.965 115.700 -0.346 0.000 2.383 239 S HA -0.209 4.257 4.470 -0.007 0.000 0.229 239 S C 2.105 176.495 174.600 -0.350 0.000 1.030 239 S CA 1.102 59.065 58.200 -0.395 0.000 1.002 239 S CB -0.322 62.600 63.200 -0.463 0.000 0.829 239 S HN 0.527 nan 8.310 nan 0.000 0.467 240 A N 1.321 123.968 122.820 -0.288 0.000 1.884 240 A HA -0.168 4.148 4.320 -0.007 0.000 0.219 240 A C 2.396 180.035 177.584 0.092 0.000 1.197 240 A CA 2.292 54.206 52.037 -0.203 0.000 0.637 240 A CB -1.121 17.303 19.000 -0.959 0.000 0.827 240 A HN 0.657 nan 8.150 nan 0.000 0.450 241 V N -4.091 115.845 119.914 0.037 0.000 3.129 241 V HA 0.049 4.165 4.120 -0.007 0.000 0.259 241 V C 2.094 178.291 176.094 0.172 0.000 1.116 241 V CA 1.480 63.863 62.300 0.138 0.000 1.127 241 V CB -0.964 30.930 31.823 0.118 0.000 0.742 241 V HN 0.404 nan 8.190 nan 0.000 0.474 242 F N 1.204 121.168 119.950 0.023 0.000 2.053 242 F HA 0.106 4.630 4.527 -0.007 0.000 0.292 242 F C 1.972 177.773 175.800 0.002 0.000 1.125 242 F CA 1.532 59.598 58.000 0.111 0.000 1.193 242 F CB -0.497 38.547 39.000 0.073 0.000 0.996 242 F HN 0.138 nan 8.300 nan 0.000 0.470 243 F N 0.304 120.391 119.950 0.229 0.000 2.451 243 F HA -0.064 4.460 4.527 -0.006 0.000 0.299 243 F C 2.783 178.560 175.800 -0.038 0.000 1.101 243 F CA 1.215 59.255 58.000 0.066 0.000 1.436 243 F CB -0.633 38.277 39.000 -0.150 0.000 1.074 243 F HN 0.170 nan 8.300 nan 0.000 0.553 244 S N 0.102 115.859 115.700 0.096 0.000 2.338 244 S HA -0.171 4.295 4.470 -0.007 0.000 0.218 244 S C 2.471 177.056 174.600 -0.026 0.000 1.032 244 S CA 1.248 59.480 58.200 0.055 0.000 0.999 244 S CB -0.752 62.520 63.200 0.119 0.000 0.905 244 S HN 0.302 nan 8.310 nan 0.000 0.439 245 A N 1.353 124.135 122.820 -0.063 0.000 1.997 245 A HA -0.085 4.231 4.320 -0.007 0.000 0.221 245 A C 2.197 179.668 177.584 -0.188 0.000 1.172 245 A CA 1.812 53.780 52.037 -0.115 0.000 0.645 245 A CB -1.007 17.877 19.000 -0.193 0.000 0.813 245 A HN 0.587 nan 8.150 nan 0.000 0.454 246 L N -0.939 120.104 121.223 -0.299 0.000 2.046 246 L HA -0.162 4.174 4.340 -0.007 0.000 0.208 246 L C 2.610 179.319 176.870 -0.269 0.000 1.077 246 L CA 2.211 56.816 54.840 -0.391 0.000 0.747 246 L CB -0.711 40.945 42.059 -0.671 0.000 0.896 246 L HN 0.548 nan 8.230 nan 0.000 0.432 247 C N -1.089 118.096 119.300 -0.191 0.000 2.485 247 C HA 0.012 4.468 4.460 -0.007 0.000 0.278 247 C C 2.578 177.573 174.990 0.007 0.000 1.356 247 C CA 0.048 58.976 59.018 -0.151 0.000 1.747 247 C CB -0.474 27.147 27.740 -0.199 0.000 2.001 247 C HN 0.528 nan 8.230 nan 0.000 0.501 248 M N 0.177 119.829 119.600 0.085 0.000 2.659 248 M HA 0.141 4.617 4.480 -0.007 0.000 0.243 248 M C 0.890 177.249 176.300 0.098 0.000 1.111 248 M CA 1.124 56.533 55.300 0.182 0.000 1.070 248 M CB -0.132 32.596 32.600 0.212 0.000 1.525 248 M HN 0.440 nan 8.290 nan 0.000 0.517 249 I N -1.242 119.335 120.570 0.013 0.000 4.082 249 I HA 0.027 4.193 4.170 -0.007 0.000 0.337 249 I C 1.497 177.594 176.117 -0.033 0.000 1.352 249 I CA 0.147 61.434 61.300 -0.022 0.000 1.097 249 I CB 0.575 38.525 38.000 -0.083 0.000 1.048 249 I HN 0.160 nan 8.210 nan 0.000 0.393 250 I N 0.466 121.031 120.570 -0.008 0.000 4.070 250 I HA 0.012 4.178 4.170 -0.007 0.000 0.328 250 I C 0.726 176.867 176.117 0.039 0.000 1.298 250 I CA 0.427 61.735 61.300 0.014 0.000 1.173 250 I CB 0.649 38.646 38.000 -0.005 0.000 1.051 250 I HN 0.158 nan 8.210 nan 0.000 0.409 251 T N -1.789 112.780 114.554 0.025 0.000 2.749 251 T HA 0.601 4.947 4.350 -0.007 0.000 0.287 251 T C 0.849 175.564 174.700 0.025 0.000 0.970 251 T CA 0.064 62.114 62.100 -0.084 0.000 0.980 251 T CB 1.619 70.261 68.868 -0.376 0.000 0.924 251 T HN 0.432 nan 8.240 nan 0.000 0.456 252 G N 3.748 112.576 108.800 0.047 0.000 2.490 252 G HA2 -0.376 3.580 3.960 -0.007 0.000 0.214 252 G HA3 -0.376 3.580 3.960 -0.007 0.000 0.214 252 G C 1.095 175.913 174.900 -0.138 0.000 1.151 252 G CA 0.795 45.893 45.100 -0.004 0.000 0.684 252 G HN 1.110 nan 8.290 nan 0.000 0.518 253 T N 0.118 114.600 114.554 -0.120 0.000 2.755 253 T HA 0.309 4.655 4.350 -0.007 0.000 0.251 253 T C 2.318 176.908 174.700 -0.184 0.000 1.044 253 T CA 1.558 63.571 62.100 -0.145 0.000 1.154 253 T CB -0.160 68.649 68.868 -0.098 0.000 0.866 253 T HN 0.251 nan 8.240 nan 0.000 0.416 254 I N -0.790 119.714 120.570 -0.110 0.000 2.333 254 I HA 0.165 4.331 4.170 -0.007 0.000 0.246 254 I C 1.062 177.143 176.117 -0.061 0.000 1.106 254 I CA 0.425 61.688 61.300 -0.062 0.000 1.411 254 I CB 0.072 38.089 38.000 0.028 0.000 1.082 254 I HN 0.368 nan 8.210 nan 0.000 0.420 255 W N -0.381 120.702 121.300 -0.362 0.000 2.570 255 W HA 0.247 4.904 4.660 -0.006 0.000 0.337 255 W C -0.119 176.166 176.519 -0.391 0.000 1.067 255 W CA -0.841 56.252 57.345 -0.419 0.000 1.229 255 W CB 1.493 30.520 29.460 -0.721 0.000 1.355 255 W HN -0.067 nan 8.180 nan 0.000 0.555 256 F N 1.291 120.727 119.950 -0.858 0.000 2.231 256 F HA 0.117 4.640 4.527 -0.007 0.000 0.267 256 F C 0.534 176.089 175.800 -0.408 0.000 1.108 256 F CA 0.793 58.472 58.000 -0.535 0.000 1.098 256 F CB -0.405 38.288 39.000 -0.512 0.000 1.088 256 F HN 0.133 nan 8.300 nan 0.000 0.541 257 D N -2.107 118.107 120.400 -0.310 0.000 2.570 257 D HA 0.428 5.064 4.640 -0.007 0.000 0.244 257 D C -1.083 175.272 176.300 0.092 0.000 1.178 257 D CA 0.475 54.451 54.000 -0.040 0.000 0.881 257 D CB 1.512 42.297 40.800 -0.025 0.000 1.453 257 D HN 0.371 nan 8.370 nan 0.000 0.447 258 Q N 0.402 120.390 119.800 0.313 0.000 2.397 258 Q HA -0.204 4.132 4.340 -0.007 0.000 0.339 258 Q C 0.027 176.455 176.000 0.713 0.000 1.314 258 Q CA 1.620 57.668 55.803 0.408 0.000 0.927 258 Q CB -2.643 nan 28.738 nan 0.000 1.037 258 Q HN 0.759 nan 8.270 nan 0.000 0.305 259 W N 0.938 122.523 121.300 0.476 0.000 2.374 259 W HA -0.040 4.616 4.660 -0.006 0.000 0.288 259 W C 2.089 178.766 176.519 0.263 0.000 1.218 259 W CA 1.468 58.891 57.345 0.129 0.000 1.245 259 W CB 0.398 29.807 29.460 -0.084 0.000 1.126 259 W HN 0.772 nan 8.180 nan 0.000 0.545 260 V N -0.309 119.875 119.914 0.451 0.000 2.261 260 V HA -0.335 3.781 4.120 -0.007 0.000 0.246 260 V C 1.942 178.359 176.094 0.539 0.000 1.047 260 V CA 2.075 64.560 62.300 0.309 0.000 1.015 260 V CB -1.079 30.509 31.823 -0.392 0.000 0.642 260 V HN 0.134 nan 8.190 nan 0.000 0.446 261 D N -1.064 119.611 120.400 0.458 0.000 2.157 261 D HA -0.298 4.338 4.640 -0.007 0.000 0.191 261 D C 1.790 178.436 176.300 0.576 0.000 1.004 261 D CA 2.200 56.472 54.000 0.452 0.000 0.854 261 D CB -0.176 40.887 40.800 0.439 0.000 0.936 261 D HN 0.667 nan 8.370 nan 0.000 0.446 262 W N 0.817 122.450 121.300 0.555 0.000 2.290 262 W HA -0.264 4.392 4.660 -0.007 0.000 0.323 262 W C 1.714 178.475 176.519 0.404 0.000 1.260 262 W CA 1.584 59.164 57.345 0.392 0.000 1.266 262 W CB -0.971 28.360 29.460 -0.214 0.000 1.149 262 W HN 0.052 nan 8.180 nan 0.000 0.482 263 W N 0.433 122.103 121.300 0.617 0.000 2.874 263 W HA -0.063 4.593 4.660 -0.006 0.000 0.242 263 W C 2.090 178.590 176.519 -0.031 0.000 1.285 263 W CA 1.023 58.544 57.345 0.294 0.000 1.379 263 W CB -0.642 29.058 29.460 0.401 0.000 1.137 263 W HN 0.071 nan 8.180 nan 0.000 0.683 264 Q N -0.053 119.855 119.800 0.178 0.000 2.319 264 Q HA -0.031 4.305 4.340 -0.007 0.000 0.209 264 Q C 2.024 177.994 176.000 -0.051 0.000 0.884 264 Q CA 0.628 56.473 55.803 0.070 0.000 0.938 264 Q CB -0.437 28.379 28.738 0.130 0.000 1.098 264 Q HN 0.523 nan 8.270 nan 0.000 0.517 265 W N -0.657 120.609 121.300 -0.057 0.000 2.402 265 W HA -0.135 4.521 4.660 -0.007 0.000 0.286 265 W C 1.240 177.733 176.519 -0.043 0.000 1.221 265 W CA 0.380 57.662 57.345 -0.106 0.000 1.257 265 W CB -1.021 28.291 29.460 -0.247 0.000 1.120 265 W HN 0.365 nan 8.180 nan 0.000 0.551 266 W N 2.908 123.332 121.300 -1.460 0.000 2.443 266 W HA -0.102 4.554 4.660 -0.007 0.000 0.296 266 W C 1.943 178.060 176.519 -0.669 0.000 1.202 266 W CA 1.746 58.166 57.345 -1.541 0.000 1.312 266 W CB -0.821 27.665 29.460 -1.624 0.000 1.120 266 W HN -0.248 nan 8.180 nan 0.000 0.536 267 V N 2.715 122.359 119.914 -0.450 0.000 2.220 267 V HA -0.273 3.843 4.120 -0.007 0.000 0.242 267 V C 1.492 177.158 176.094 -0.713 0.000 1.041 267 V CA 1.991 64.022 62.300 -0.448 0.000 0.990 267 V CB -1.083 30.635 31.823 -0.175 0.000 0.634 267 V HN -0.047 nan 8.190 nan 0.000 0.452 268 K N 1.180 121.209 120.400 -0.618 0.000 2.765 268 K HA 0.359 4.675 4.320 -0.007 0.000 0.246 268 K C -0.593 175.622 176.600 -0.642 0.000 1.254 268 K CA -0.070 55.637 56.287 -0.967 0.000 1.219 268 K CB 0.235 32.400 32.500 -0.559 0.000 1.747 268 K HN 0.262 nan 8.250 nan 0.000 0.372 269 L N 1.912 122.794 121.223 -0.568 0.000 2.334 269 L HA 0.298 4.634 4.340 -0.007 0.000 0.277 269 L C -2.353 174.501 176.870 -0.027 0.000 1.075 269 L CA -1.947 52.776 54.840 -0.195 0.000 0.804 269 L CB 0.977 42.952 42.059 -0.139 0.000 1.174 269 L HN 0.101 nan 8.230 nan 0.000 0.438 270 P HA -0.003 nan 4.420 nan 0.000 0.263 270 P C -1.023 176.469 177.300 0.319 0.000 1.195 270 P CA 0.646 63.877 63.100 0.218 0.000 0.762 270 P CB 0.081 31.838 31.700 0.094 0.000 0.799 271 W N 1.505 122.929 121.300 0.206 0.000 0.687 271 W HA -0.119 4.538 4.660 -0.006 0.000 0.228 271 W C -0.288 176.355 176.519 0.207 0.000 0.959 271 W CA -0.219 57.208 57.345 0.136 0.000 0.350 271 W CB -2.081 27.417 29.460 0.062 0.000 1.961 271 W HN 0.427 nan 8.180 nan 0.000 1.007 272 W N 0.300 121.657 121.300 0.095 0.000 3.086 272 W HA -0.092 4.564 4.660 -0.007 0.000 0.443 272 W C 1.160 177.656 176.519 -0.038 0.000 1.854 272 W CA 2.532 59.871 57.345 -0.009 0.000 0.461 272 W CB -1.125 28.326 29.460 -0.014 0.000 2.859 272 W HN 1.063 nan 8.180 nan 0.000 0.419 273 A N 2.836 125.569 122.820 -0.146 0.000 3.663 273 A HA -0.338 3.978 4.320 -0.007 0.000 0.254 273 A C 0.611 178.048 177.584 -0.246 0.000 1.037 273 A CA 1.431 53.330 52.037 -0.231 0.000 1.450 273 A CB -1.748 17.218 19.000 -0.057 0.000 1.014 273 A HN 1.318 nan 8.150 nan 0.000 0.865 274 N N -0.840 117.788 118.700 -0.121 0.000 2.456 274 N HA -0.172 4.564 4.740 -0.007 0.000 0.297 274 N C 0.065 175.515 175.510 -0.099 0.000 1.441 274 N CA 0.910 53.922 53.050 -0.063 0.000 0.649 274 N CB -0.261 38.154 38.487 -0.120 0.000 0.983 274 N HN 1.456 nan 8.380 nan 0.000 0.488 275 I N -0.990 119.518 120.570 -0.103 0.000 5.517 275 I HA -0.121 4.045 4.170 -0.007 0.000 0.127 275 I C -1.763 174.322 176.117 -0.053 0.000 1.814 275 I CA -0.397 60.813 61.300 -0.150 0.000 2.037 275 I CB -2.652 35.274 38.000 -0.123 0.000 3.353 275 I HN 0.418 nan 8.210 nan 0.000 0.169 276 P HA 0.464 nan 4.420 nan 0.000 0.278 276 P C 0.640 177.949 177.300 0.014 0.000 1.270 276 P CA 0.289 63.414 63.100 0.041 0.000 0.800 276 P CB 0.646 32.403 31.700 0.095 0.000 1.142 277 G N -2.421 106.393 108.800 0.023 0.000 2.537 277 G HA2 0.668 4.624 3.960 -0.007 0.000 0.323 277 G HA3 0.668 4.624 3.960 -0.007 0.000 0.323 277 G C -0.817 174.100 174.900 0.028 0.000 1.207 277 G CA -0.432 44.675 45.100 0.012 0.000 0.976 277 G HN 0.733 nan 8.290 nan 0.000 0.487 278 G N 0.000 108.813 108.800 0.022 0.000 5.446 278 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 278 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 278 G CA 0.000 45.117 45.100 0.029 0.000 0.502 278 G HN 0.000 nan 8.290 nan 0.000 0.925