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 3duq_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 HAATFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 0.000 177.530 177.584 -0.090 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 L N 1.975 123.130 121.223 -0.114 0.000 2.331 2 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 2 L C -0.331 176.416 176.870 -0.204 0.000 1.022 2 L CA -0.722 54.014 54.840 -0.172 0.000 0.812 2 L CB 1.508 43.465 42.059 -0.171 0.000 1.257 2 L HN 0.353 nan 8.230 nan 0.000 0.435 3 L N 1.142 122.178 121.223 -0.312 0.000 2.467 3 L HA 0.010 4.350 4.340 -0.000 0.000 0.270 3 L C 1.693 178.313 176.870 -0.416 0.000 1.205 3 L CA 0.030 54.601 54.840 -0.448 0.000 0.828 3 L CB 1.315 42.874 42.059 -0.833 0.000 1.101 3 L HN 0.883 nan 8.230 nan 0.000 0.479 4 S N 1.439 116.962 115.700 -0.296 0.000 2.462 4 S HA -0.220 4.250 4.470 -0.000 0.000 0.243 4 S C 0.905 175.497 174.600 -0.014 0.000 1.003 4 S CA 1.358 59.498 58.200 -0.099 0.000 0.970 4 S CB -0.518 62.699 63.200 0.029 0.000 0.762 4 S HN 0.649 nan 8.310 nan 0.000 0.510 5 F N -0.569 119.396 119.950 0.025 0.000 2.735 5 F HA 0.630 5.157 4.527 -0.000 0.000 0.308 5 F C 1.296 177.184 175.800 0.146 0.000 1.112 5 F CA -1.041 56.999 58.000 0.065 0.000 1.235 5 F CB -0.200 38.861 39.000 0.103 0.000 1.027 5 F HN 0.143 nan 8.300 nan 0.000 0.528 6 E N 1.340 121.502 120.200 -0.063 0.000 2.170 6 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 6 E C 2.347 178.985 176.600 0.064 0.000 0.981 6 E CA 0.544 56.957 56.400 0.023 0.000 0.830 6 E CB 0.069 29.639 29.700 -0.217 0.000 0.775 6 E HN 0.466 nan 8.360 nan 0.000 0.470 7 R N 1.355 121.833 120.500 -0.036 0.000 2.083 7 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 7 R C 2.261 178.511 176.300 -0.083 0.000 1.137 7 R CA 2.225 58.277 56.100 -0.080 0.000 0.951 7 R CB -0.232 30.024 30.300 -0.075 0.000 0.851 7 R HN 0.070 nan 8.270 nan 0.000 0.434 8 K N -1.165 119.154 120.400 -0.134 0.000 2.442 8 K HA -0.170 4.150 4.320 -0.000 0.000 0.198 8 K C 0.921 177.341 176.600 -0.300 0.000 1.044 8 K CA 1.425 57.566 56.287 -0.243 0.000 0.948 8 K CB -0.116 32.176 32.500 -0.346 0.000 0.762 8 K HN 0.310 nan 8.250 nan 0.000 0.472 9 Y N 1.185 121.481 120.300 -0.005 0.000 2.503 9 Y HA 0.199 4.749 4.550 0.000 0.000 0.278 9 Y C 0.802 176.706 175.900 0.007 0.000 1.111 9 Y CA -0.166 57.941 58.100 0.012 0.000 1.270 9 Y CB 0.398 38.874 38.460 0.027 0.000 1.063 9 Y HN -0.135 nan 8.280 nan 0.000 0.548 10 R N 1.947 122.477 120.500 0.049 0.000 4.556 10 R HA 0.172 4.512 4.340 -0.000 0.000 0.197 10 R C -0.456 175.913 176.300 0.114 0.000 1.791 10 R CA -0.136 55.925 56.100 -0.065 0.000 1.526 10 R CB -0.635 29.413 30.300 -0.421 0.000 1.410 10 R HN 0.047 nan 8.270 nan 0.000 0.826 11 V N -1.309 118.726 119.914 0.201 0.000 2.834 11 V HA 0.574 4.694 4.120 -0.000 0.000 0.313 11 V C -2.216 174.031 176.094 0.253 0.000 1.060 11 V CA -2.826 59.583 62.300 0.182 0.000 0.989 11 V CB 1.303 33.198 31.823 0.121 0.000 1.041 11 V HN 0.178 nan 8.190 nan 0.000 0.459 12 P HA 0.558 nan 4.420 nan 0.000 0.272 12 P C 0.273 177.663 177.300 0.150 0.000 1.223 12 P CA 1.217 64.434 63.100 0.194 0.000 0.784 12 P CB 0.680 32.468 31.700 0.148 0.000 0.923 13 G N -0.148 108.736 108.800 0.141 0.000 2.555 13 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 13 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 13 G C 0.212 175.168 174.900 0.092 0.000 1.275 13 G CA 0.239 45.404 45.100 0.108 0.000 0.871 13 G HN 1.067 nan 8.290 nan 0.000 0.603 14 G N -2.010 106.840 108.800 0.084 0.000 2.195 14 G HA2 0.192 4.152 3.960 -0.000 0.000 0.224 14 G HA3 0.192 4.152 3.960 -0.000 0.000 0.224 14 G C 1.092 176.047 174.900 0.092 0.000 0.990 14 G CA 1.232 46.376 45.100 0.073 0.000 0.639 14 G HN 2.805 nan 8.290 nan 0.000 0.514 15 T N -0.294 114.333 114.554 0.122 0.000 2.940 15 T HA 0.583 4.933 4.350 -0.000 0.000 0.309 15 T C 1.657 176.447 174.700 0.150 0.000 1.056 15 T CA 0.193 62.396 62.100 0.171 0.000 1.137 15 T CB 1.563 70.545 68.868 0.191 0.000 0.976 15 T HN 0.242 nan 8.240 nan 0.000 0.547 16 L N 2.140 123.483 121.223 0.201 0.000 2.127 16 L HA 0.224 4.564 4.340 -0.000 0.000 0.203 16 L C 0.470 177.432 176.870 0.152 0.000 1.080 16 L CA 0.383 55.334 54.840 0.185 0.000 0.768 16 L CB 0.215 42.434 42.059 0.267 0.000 0.924 16 L HN 0.502 nan 8.230 nan 0.000 0.444 17 V N -0.552 119.457 119.914 0.159 0.000 2.531 17 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 17 V C 0.492 176.547 176.094 -0.066 0.000 1.034 17 V CA -0.067 62.187 62.300 -0.077 0.000 0.865 17 V CB 1.257 32.830 31.823 -0.417 0.000 0.995 17 V HN 0.420 nan 8.190 nan 0.000 0.424 18 G N 3.526 112.287 108.800 -0.065 0.000 2.131 18 G HA2 0.087 4.047 3.960 -0.000 0.000 0.223 18 G HA3 0.087 4.047 3.960 -0.000 0.000 0.223 18 G C 0.977 175.919 174.900 0.069 0.000 0.990 18 G CA 0.435 45.548 45.100 0.021 0.000 0.671 18 G HN 2.119 nan 8.290 nan 0.000 0.521 19 G N 1.129 109.965 108.800 0.060 0.000 2.634 19 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.309 19 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.309 19 G C 1.119 176.065 174.900 0.078 0.000 1.265 19 G CA 1.208 46.344 45.100 0.059 0.000 0.998 19 G HN 1.876 nan 8.290 nan 0.000 0.551 20 N N 1.238 119.967 118.700 0.049 0.000 2.398 20 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 20 N C 2.290 177.818 175.510 0.030 0.000 1.122 20 N CA 0.932 54.022 53.050 0.065 0.000 0.866 20 N CB 0.231 38.752 38.487 0.057 0.000 0.970 20 N HN 0.616 nan 8.380 nan 0.000 0.462 21 L N -0.140 121.039 121.223 -0.074 0.000 1.956 21 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 21 L C 0.999 177.632 176.870 -0.395 0.000 1.073 21 L CA 1.806 56.433 54.840 -0.355 0.000 0.762 21 L CB -0.244 41.420 42.059 -0.658 0.000 0.889 21 L HN 0.054 nan 8.230 nan 0.000 0.433 22 F N -1.734 118.283 119.950 0.111 0.000 2.641 22 F HA 0.129 4.656 4.527 0.000 0.000 0.302 22 F C 0.492 175.958 175.800 -0.557 0.000 1.098 22 F CA -0.748 57.163 58.000 -0.148 0.000 1.318 22 F CB -0.307 38.550 39.000 -0.239 0.000 1.035 22 F HN -0.033 nan 8.300 nan 0.000 0.551 23 D N 2.367 122.766 120.400 -0.001 0.000 2.489 23 D HA 0.192 4.832 4.640 -0.000 0.000 0.237 23 D C -0.458 175.877 176.300 0.058 0.000 1.212 23 D CA 0.393 54.390 54.000 -0.005 0.000 1.058 23 D CB -0.566 40.326 40.800 0.152 0.000 1.098 23 D HN 0.199 nan 8.370 nan 0.000 0.509 24 F N -0.251 119.515 119.950 -0.307 0.000 2.858 24 F HA 0.575 5.102 4.527 -0.000 0.000 0.319 24 F C -1.390 174.191 175.800 -0.365 0.000 1.166 24 F CA -1.578 56.333 58.000 -0.149 0.000 0.899 24 F CB 0.805 39.832 39.000 0.046 0.000 1.332 24 F HN -0.101 nan 8.300 nan 0.000 0.461 25 W N 0.410 121.905 121.300 0.326 0.000 2.762 25 W HA 0.761 5.421 4.660 -0.000 0.000 0.355 25 W C -1.379 175.307 176.519 0.277 0.000 1.124 25 W CA -1.236 56.242 57.345 0.221 0.000 1.141 25 W CB 2.164 31.754 29.460 0.217 0.000 1.432 25 W HN 0.361 nan 8.180 nan 0.000 0.586 26 V N 2.045 122.234 119.914 0.458 0.000 2.439 26 V HA 0.448 4.568 4.120 -0.000 0.000 0.277 26 V C 0.594 176.911 176.094 0.372 0.000 1.008 26 V CA 0.319 62.818 62.300 0.332 0.000 0.846 26 V CB 0.616 32.569 31.823 0.215 0.000 1.031 26 V HN 0.966 nan 8.190 nan 0.000 0.441 27 G N 7.560 116.531 108.800 0.285 0.000 2.550 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.277 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.277 27 G C -1.204 173.817 174.900 0.202 0.000 1.190 27 G CA 0.345 45.580 45.100 0.225 0.000 0.971 27 G HN 0.535 nan 8.290 nan 0.000 0.559 28 P HA 0.158 nan 4.420 nan 0.000 0.221 28 P C 0.836 178.166 177.300 0.049 0.000 1.150 28 P CA 0.853 63.919 63.100 -0.058 0.000 0.800 28 P CB -0.051 31.479 31.700 -0.285 0.000 0.787 29 F N -0.704 119.397 119.950 0.251 0.000 2.471 29 F HA 0.163 4.690 4.527 -0.000 0.000 0.353 29 F C 1.042 177.026 175.800 0.306 0.000 1.113 29 F CA -0.265 57.878 58.000 0.239 0.000 1.262 29 F CB -0.140 38.936 39.000 0.126 0.000 1.146 29 F HN -0.120 nan 8.300 nan 0.000 0.578 30 Y N 2.836 123.240 120.300 0.173 0.000 2.320 30 Y HA 0.443 4.993 4.550 -0.000 0.000 0.334 30 Y C 0.133 175.874 175.900 -0.265 0.000 1.055 30 Y CA -0.741 57.152 58.100 -0.344 0.000 1.143 30 Y CB 0.884 39.111 38.460 -0.389 0.000 1.193 30 Y HN 0.425 nan 8.280 nan 0.000 0.477 31 V N 4.724 123.921 119.914 -1.196 0.000 2.450 31 V HA 0.377 4.497 4.120 -0.000 0.000 0.222 31 V C 1.022 176.503 176.094 -1.020 0.000 1.102 31 V CA 0.793 62.544 62.300 -0.914 0.000 1.102 31 V CB -1.279 29.984 31.823 -0.933 0.000 0.715 31 V HN 1.209 nan 8.190 nan 0.000 0.491 32 G N -0.740 107.327 108.800 -1.222 0.000 2.819 32 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.682 32 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.682 32 G C -0.003 174.758 174.900 -0.232 0.000 1.481 32 G CA 0.223 45.056 45.100 -0.444 0.000 0.904 32 G HN 0.575 nan 8.290 nan 0.000 0.563 33 F N 0.734 120.541 119.950 -0.238 0.000 2.091 33 F HA 0.010 4.537 4.527 0.000 0.000 0.299 33 F C 2.354 177.800 175.800 -0.589 0.000 1.103 33 F CA 2.648 60.216 58.000 -0.719 0.000 1.228 33 F CB -0.347 38.299 39.000 -0.589 0.000 0.984 33 F HN 0.346 nan 8.300 nan 0.000 0.477 34 F N 0.613 120.379 119.950 -0.307 0.000 2.502 34 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 34 F C 2.585 178.250 175.800 -0.225 0.000 1.111 34 F CA 0.879 58.710 58.000 -0.283 0.000 1.445 34 F CB -1.267 37.726 39.000 -0.012 0.000 1.081 34 F HN 0.082 nan 8.300 nan 0.000 0.558 35 G N 0.164 108.891 108.800 -0.122 0.000 2.421 35 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 35 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 35 G C 1.792 176.620 174.900 -0.119 0.000 1.171 35 G CA 1.268 46.286 45.100 -0.135 0.000 0.775 35 G HN 0.240 nan 8.290 nan 0.000 0.543 36 V N 1.605 121.332 119.914 -0.312 0.000 2.307 36 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 36 V C 3.327 179.303 176.094 -0.197 0.000 1.045 36 V CA 1.901 64.034 62.300 -0.279 0.000 1.024 36 V CB -1.028 30.464 31.823 -0.551 0.000 0.651 36 V HN 0.487 nan 8.190 nan 0.000 0.449 37 A N 1.034 123.600 122.820 -0.424 0.000 1.859 37 A HA -0.335 3.985 4.320 -0.000 0.000 0.217 37 A C 2.568 180.307 177.584 0.259 0.000 1.198 37 A CA 3.320 55.241 52.037 -0.194 0.000 0.629 37 A CB -1.376 17.505 19.000 -0.198 0.000 0.830 37 A HN 0.637 nan 8.150 nan 0.000 0.446 38 T N -3.005 111.725 114.554 0.295 0.000 2.759 38 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 38 T C 1.706 176.579 174.700 0.288 0.000 1.042 38 T CA 1.830 64.156 62.100 0.378 0.000 1.140 38 T CB -0.532 68.579 68.868 0.405 0.000 0.864 38 T HN 0.388 nan 8.240 nan 0.000 0.455 39 F N 1.363 121.374 119.950 0.101 0.000 2.095 39 F HA 0.017 4.544 4.527 0.000 0.000 0.298 39 F C 1.860 177.674 175.800 0.024 0.000 1.104 39 F CA 1.233 59.258 58.000 0.041 0.000 1.232 39 F CB -0.908 38.090 39.000 -0.003 0.000 0.987 39 F HN 0.259 nan 8.300 nan 0.000 0.475 40 F N -0.066 119.768 119.950 -0.193 0.000 2.075 40 F HA -0.218 4.309 4.527 0.000 0.000 0.297 40 F C 1.963 177.523 175.800 -0.400 0.000 1.113 40 F CA 1.810 59.586 58.000 -0.373 0.000 1.218 40 F CB -1.026 37.749 39.000 -0.375 0.000 0.984 40 F HN -0.039 nan 8.300 nan 0.000 0.472 41 F N 0.772 120.572 119.950 -0.251 0.000 2.171 41 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 41 F C 2.582 178.144 175.800 -0.397 0.000 1.090 41 F CA 1.284 59.075 58.000 -0.349 0.000 1.293 41 F CB -1.346 37.573 39.000 -0.134 0.000 1.013 41 F HN 0.117 nan 8.300 nan 0.000 0.486 42 A N -0.341 122.386 122.820 -0.155 0.000 1.929 42 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 42 A C 2.388 179.765 177.584 -0.345 0.000 1.176 42 A CA 1.351 53.256 52.037 -0.219 0.000 0.628 42 A CB -1.138 17.773 19.000 -0.149 0.000 0.816 42 A HN 0.276 nan 8.150 nan 0.000 0.444 43 A N -0.292 122.196 122.820 -0.553 0.000 1.855 43 A HA -0.002 4.317 4.320 -0.000 0.000 0.215 43 A C 2.099 179.443 177.584 -0.399 0.000 1.191 43 A CA 1.697 53.402 52.037 -0.553 0.000 0.613 43 A CB -0.701 17.843 19.000 -0.760 0.000 0.829 43 A HN 0.557 nan 8.150 nan 0.000 0.442 44 L N 0.275 121.197 121.223 -0.502 0.000 1.989 44 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 44 L C 2.481 179.207 176.870 -0.240 0.000 1.071 44 L CA 2.476 57.069 54.840 -0.411 0.000 0.749 44 L CB -1.353 40.328 42.059 -0.629 0.000 0.890 44 L HN 0.338 nan 8.230 nan 0.000 0.431 45 G N -0.564 108.093 108.800 -0.238 0.000 2.446 45 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 45 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 45 G C 1.697 176.523 174.900 -0.123 0.000 1.168 45 G CA 1.231 46.227 45.100 -0.175 0.000 0.771 45 G HN 0.468 nan 8.290 nan 0.000 0.551 46 I N 0.294 120.784 120.570 -0.134 0.000 2.315 46 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 46 I C 2.616 178.721 176.117 -0.021 0.000 1.117 46 I CA 0.445 61.699 61.300 -0.076 0.000 1.404 46 I CB -0.076 37.869 38.000 -0.091 0.000 1.071 46 I HN 0.167 nan 8.210 nan 0.000 0.419 47 I N 0.250 120.792 120.570 -0.046 0.000 2.076 47 I HA -0.345 3.825 4.170 -0.000 0.000 0.237 47 I C 2.392 178.572 176.117 0.105 0.000 1.059 47 I CA 1.657 62.962 61.300 0.008 0.000 1.317 47 I CB -0.290 37.681 38.000 -0.048 0.000 1.037 47 I HN 0.149 nan 8.210 nan 0.000 0.398 48 L N 0.252 121.535 121.223 0.100 0.000 2.081 48 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 48 L C 2.494 179.443 176.870 0.132 0.000 1.080 48 L CA 1.526 56.477 54.840 0.185 0.000 0.754 48 L CB -0.583 41.517 42.059 0.068 0.000 0.893 48 L HN 0.313 nan 8.230 nan 0.000 0.433 49 I N -0.306 120.305 120.570 0.069 0.000 2.226 49 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 49 I C 2.791 178.964 176.117 0.094 0.000 1.100 49 I CA 1.135 62.470 61.300 0.059 0.000 1.374 49 I CB -0.409 37.611 38.000 0.034 0.000 1.057 49 I HN 0.224 nan 8.210 nan 0.000 0.413 50 A N 0.280 123.190 122.820 0.151 0.000 1.898 50 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 50 A C 2.136 179.825 177.584 0.175 0.000 1.181 50 A CA 1.212 53.383 52.037 0.222 0.000 0.620 50 A CB -1.046 18.152 19.000 0.329 0.000 0.819 50 A HN 0.648 nan 8.150 nan 0.000 0.442 51 W N 1.126 122.422 121.300 -0.006 0.000 2.342 51 W HA -0.141 4.519 4.660 -0.000 0.000 0.297 51 W C 2.557 179.031 176.519 -0.075 0.000 1.213 51 W CA 1.255 58.580 57.345 -0.034 0.000 1.251 51 W CB -0.839 28.607 29.460 -0.024 0.000 1.136 51 W HN 0.353 nan 8.180 nan 0.000 0.526 52 S N 0.152 115.879 115.700 0.045 0.000 2.383 52 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 52 S C 2.113 176.656 174.600 -0.096 0.000 1.026 52 S CA 1.782 59.923 58.200 -0.099 0.000 0.981 52 S CB -0.666 62.491 63.200 -0.073 0.000 0.818 52 S HN 0.204 nan 8.310 nan 0.000 0.472 53 A N 1.242 123.986 122.820 -0.127 0.000 1.972 53 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 53 A C 2.409 179.718 177.584 -0.458 0.000 1.169 53 A CA 1.823 53.679 52.037 -0.302 0.000 0.635 53 A CB -1.089 17.652 19.000 -0.431 0.000 0.810 53 A HN 0.925 nan 8.150 nan 0.000 0.446 54 V N -2.153 117.538 119.914 -0.372 0.000 2.379 54 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 54 V C 2.191 178.217 176.094 -0.114 0.000 1.044 54 V CA 1.694 63.828 62.300 -0.277 0.000 1.036 54 V CB -0.973 30.816 31.823 -0.058 0.000 0.664 54 V HN 0.425 nan 8.190 nan 0.000 0.453 55 L N -0.035 121.161 121.223 -0.045 0.000 2.265 55 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 55 L C 2.866 179.698 176.870 -0.062 0.000 1.117 55 L CA 2.147 56.964 54.840 -0.039 0.000 0.782 55 L CB -0.473 41.537 42.059 -0.081 0.000 0.914 55 L HN 0.498 nan 8.230 nan 0.000 0.441 56 Q N -0.001 119.743 119.800 -0.093 0.000 2.339 56 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 56 Q C 1.095 177.044 176.000 -0.085 0.000 0.925 56 Q CA 0.667 56.427 55.803 -0.071 0.000 0.898 56 Q CB 0.532 29.233 28.738 -0.061 0.000 1.013 56 Q HN 0.447 nan 8.270 nan 0.000 0.504 57 G N 1.179 109.890 108.800 -0.148 0.000 2.248 57 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.263 57 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.263 57 G C -0.188 174.628 174.900 -0.140 0.000 1.082 57 G CA 0.646 45.663 45.100 -0.139 0.000 0.863 57 G HN 0.387 nan 8.290 nan 0.000 0.495 58 T N -2.177 112.235 114.554 -0.237 0.000 2.982 58 T HA 0.513 4.863 4.350 -0.000 0.000 0.321 58 T C 0.075 174.637 174.700 -0.230 0.000 1.229 58 T CA -0.219 61.802 62.100 -0.133 0.000 1.044 58 T CB 0.918 69.771 68.868 -0.025 0.000 1.184 58 T HN 0.312 nan 8.240 nan 0.000 0.477 59 W N 2.264 123.595 121.300 0.052 0.000 3.103 59 W HA 0.365 5.025 4.660 -0.000 0.000 0.325 59 W C 0.976 177.526 176.519 0.052 0.000 1.170 59 W CA -0.631 56.743 57.345 0.049 0.000 1.712 59 W CB 0.552 30.036 29.460 0.040 0.000 1.068 59 W HN 0.507 nan 8.180 nan 0.000 0.592 60 N N 2.325 121.164 118.700 0.231 0.000 2.438 60 N HA 0.013 4.753 4.740 -0.000 0.000 0.267 60 N C -1.497 174.108 175.510 0.160 0.000 1.222 60 N CA -1.284 51.871 53.050 0.175 0.000 0.930 60 N CB 1.252 39.821 38.487 0.136 0.000 1.083 60 N HN -0.134 nan 8.380 nan 0.000 0.476 61 P HA -0.135 nan 4.420 nan 0.000 0.220 61 P C 0.755 178.154 177.300 0.164 0.000 1.148 61 P CA 1.203 64.388 63.100 0.141 0.000 0.803 61 P CB 0.312 32.082 31.700 0.117 0.000 0.782 62 Q N -0.968 118.955 119.800 0.205 0.000 2.364 62 Q HA -0.001 4.339 4.340 -0.000 0.000 0.207 62 Q C 2.031 178.205 176.000 0.289 0.000 0.970 62 Q CA 0.898 56.894 55.803 0.322 0.000 0.888 62 Q CB -0.222 28.703 28.738 0.312 0.000 0.951 62 Q HN 0.392 nan 8.270 nan 0.000 0.469 63 L N -0.126 121.209 121.223 0.187 0.000 2.286 63 L HA 0.151 4.491 4.340 -0.000 0.000 0.203 63 L C 1.055 178.003 176.870 0.130 0.000 1.068 63 L CA -0.094 54.835 54.840 0.149 0.000 0.811 63 L CB 0.167 42.290 42.059 0.105 0.000 0.989 63 L HN 0.089 nan 8.230 nan 0.000 0.467 64 I N 0.614 121.248 120.570 0.107 0.000 2.919 64 I HA -0.123 4.047 4.170 -0.000 0.000 0.303 64 I C 0.425 176.583 176.117 0.067 0.000 1.221 64 I CA 0.869 62.211 61.300 0.069 0.000 1.444 64 I CB 0.264 38.302 38.000 0.063 0.000 1.331 64 I HN 0.110 nan 8.210 nan 0.000 0.572 65 S N 5.270 120.990 115.700 0.034 0.000 2.584 65 S HA 0.403 4.873 4.470 -0.000 0.000 0.280 65 S C -1.047 173.501 174.600 -0.087 0.000 1.162 65 S CA -0.654 57.510 58.200 -0.060 0.000 0.951 65 S CB 1.320 64.468 63.200 -0.088 0.000 1.108 65 S HN 0.283 nan 8.310 nan 0.000 0.464 66 V N 6.183 126.024 119.914 -0.123 0.000 2.328 66 V HA 0.468 4.588 4.120 -0.000 0.000 0.278 66 V C -1.022 174.958 176.094 -0.190 0.000 1.021 66 V CA -0.373 61.894 62.300 -0.055 0.000 0.838 66 V CB 0.353 32.209 31.823 0.055 0.000 0.999 66 V HN 0.854 nan 8.190 nan 0.000 0.447 67 Y N 6.585 126.814 120.300 -0.118 0.000 2.352 67 Y HA 0.499 5.049 4.550 0.000 0.000 0.326 67 Y C -1.766 173.798 175.900 -0.561 0.000 1.166 67 Y CA -2.353 55.572 58.100 -0.292 0.000 1.182 67 Y CB 1.358 39.705 38.460 -0.188 0.000 1.216 67 Y HN 0.449 nan 8.280 nan 0.000 0.474 68 P HA 0.109 nan 4.420 nan 0.000 0.274 68 P C -2.621 174.398 177.300 -0.468 0.000 1.260 68 P CA -1.407 60.997 63.100 -1.159 0.000 0.793 68 P CB -0.260 30.577 31.700 -1.438 0.000 1.048 69 P HA 0.118 nan 4.420 nan 0.000 0.272 69 P C -0.475 176.796 177.300 -0.048 0.000 1.223 69 P CA 0.041 63.054 63.100 -0.144 0.000 0.784 69 P CB 0.087 31.727 31.700 -0.101 0.000 0.923 70 A N 2.513 125.392 122.820 0.099 0.000 2.386 70 A HA 0.143 4.463 4.320 -0.000 0.000 0.248 70 A C 1.725 179.310 177.584 0.001 0.000 1.082 70 A CA -0.420 51.623 52.037 0.011 0.000 0.789 70 A CB -0.527 18.473 19.000 0.001 0.000 1.025 70 A HN 0.643 nan 8.150 nan 0.000 0.490 71 L N 0.287 121.431 121.223 -0.131 0.000 2.197 71 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 71 L C 2.140 178.940 176.870 -0.118 0.000 1.095 71 L CA 1.795 56.524 54.840 -0.185 0.000 0.764 71 L CB -0.552 41.377 42.059 -0.217 0.000 0.897 71 L HN 0.806 nan 8.230 nan 0.000 0.436 72 E N -0.828 119.287 120.200 -0.142 0.000 2.204 72 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 72 E C 1.758 178.227 176.600 -0.217 0.000 0.990 72 E CA 1.114 57.387 56.400 -0.213 0.000 0.821 72 E CB -0.227 29.274 29.700 -0.330 0.000 0.750 72 E HN 0.479 nan 8.360 nan 0.000 0.477 73 Y N -0.167 120.100 120.300 -0.056 0.000 2.561 73 Y HA 0.119 4.669 4.550 0.000 0.000 0.291 73 Y C 1.776 177.667 175.900 -0.014 0.000 1.141 73 Y CA 0.616 58.705 58.100 -0.018 0.000 1.303 73 Y CB -0.329 38.136 38.460 0.008 0.000 1.015 73 Y HN 0.100 nan 8.280 nan 0.000 0.547 74 G N 0.801 109.637 108.800 0.060 0.000 2.596 74 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.295 74 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.295 74 G C 0.304 175.145 174.900 -0.097 0.000 1.240 74 G CA 0.518 45.597 45.100 -0.034 0.000 0.985 74 G HN 0.255 nan 8.290 nan 0.000 0.555 75 L N 2.477 123.614 121.223 -0.144 0.000 2.912 75 L HA 0.539 4.879 4.340 -0.000 0.000 0.240 75 L C 1.506 178.518 176.870 0.236 0.000 1.262 75 L CA 0.214 54.881 54.840 -0.288 0.000 1.058 75 L CB -0.110 41.722 42.059 -0.379 0.000 1.383 75 L HN 0.728 nan 8.230 nan 0.000 0.512 76 G N -0.864 108.099 108.800 0.273 0.000 2.531 76 G HA2 0.549 4.509 3.960 -0.000 0.000 0.313 76 G HA3 0.549 4.509 3.960 -0.000 0.000 0.313 76 G C -0.047 175.024 174.900 0.284 0.000 1.238 76 G CA -0.336 44.922 45.100 0.265 0.000 0.994 76 G HN 0.151 nan 8.290 nan 0.000 0.493 77 G N -1.495 107.391 108.800 0.142 0.000 2.539 77 G HA2 0.646 4.606 3.960 -0.000 0.000 0.258 77 G HA3 0.646 4.606 3.960 -0.000 0.000 0.258 77 G C -0.236 174.600 174.900 -0.107 0.000 1.202 77 G CA 0.569 45.675 45.100 0.011 0.000 0.851 77 G HN 1.137 nan 8.290 nan 0.000 0.556 78 A N 1.853 124.509 122.820 -0.273 0.000 2.469 78 A HA 0.902 5.222 4.320 -0.000 0.000 0.299 78 A C -2.644 174.718 177.584 -0.370 0.000 1.098 78 A CA -1.461 50.212 52.037 -0.606 0.000 0.737 78 A CB 1.598 20.013 19.000 -0.975 0.000 1.312 78 A HN 0.544 nan 8.150 nan 0.000 0.414 79 P HA 0.120 nan 4.420 nan 0.000 0.268 79 P C 1.141 178.314 177.300 -0.212 0.000 1.208 79 P CA -0.243 62.750 63.100 -0.178 0.000 0.777 79 P CB 0.422 32.067 31.700 -0.093 0.000 0.875 80 L N 1.966 123.068 121.223 -0.201 0.000 1.965 80 L HA -0.316 4.024 4.340 -0.000 0.000 0.226 80 L C 2.332 179.037 176.870 -0.276 0.000 1.083 80 L CA 2.768 57.437 54.840 -0.285 0.000 0.790 80 L CB -1.535 40.289 42.059 -0.391 0.000 0.898 80 L HN 0.435 nan 8.230 nan 0.000 0.439 81 A N -0.764 121.915 122.820 -0.235 0.000 2.125 81 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 81 A C 1.905 179.409 177.584 -0.133 0.000 1.156 81 A CA 1.380 53.307 52.037 -0.183 0.000 0.671 81 A CB -0.272 18.654 19.000 -0.123 0.000 0.794 81 A HN 0.442 nan 8.150 nan 0.000 0.459 82 K N -1.824 118.489 120.400 -0.146 0.000 2.414 82 K HA 0.317 4.637 4.320 -0.000 0.000 0.204 82 K C 0.858 177.327 176.600 -0.219 0.000 1.026 82 K CA 0.548 56.760 56.287 -0.125 0.000 1.108 82 K CB 0.642 33.108 32.500 -0.058 0.000 0.855 82 K HN 0.510 nan 8.250 nan 0.000 0.517 83 G N 0.269 108.936 108.800 -0.222 0.000 2.738 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.195 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.195 83 G C 1.061 175.851 174.900 -0.182 0.000 1.001 83 G CA -0.142 44.826 45.100 -0.220 0.000 0.759 83 G HN 0.288 nan 8.290 nan 0.000 0.494 84 G N 1.261 109.926 108.800 -0.226 0.000 2.476 84 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 84 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 84 G C 1.823 176.630 174.900 -0.156 0.000 1.164 84 G CA 1.343 46.328 45.100 -0.192 0.000 0.768 84 G HN 0.562 nan 8.290 nan 0.000 0.560 85 L N -1.266 119.844 121.223 -0.187 0.000 2.079 85 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 85 L C 2.611 179.432 176.870 -0.082 0.000 1.081 85 L CA 1.542 56.267 54.840 -0.192 0.000 0.752 85 L CB -0.310 41.577 42.059 -0.287 0.000 0.896 85 L HN 0.570 nan 8.230 nan 0.000 0.433 86 W N 0.789 121.930 121.300 -0.266 0.000 2.381 86 W HA -0.212 4.448 4.660 0.000 0.000 0.301 86 W C 2.571 178.912 176.519 -0.297 0.000 1.205 86 W CA 1.218 58.379 57.345 -0.307 0.000 1.285 86 W CB -0.040 29.175 29.460 -0.409 0.000 1.133 86 W HN 0.106 nan 8.180 nan 0.000 0.521 87 Q N 0.253 120.127 119.800 0.123 0.000 2.096 87 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 87 Q C 2.140 177.950 176.000 -0.316 0.000 0.982 87 Q CA 2.390 58.101 55.803 -0.153 0.000 0.850 87 Q CB -0.469 28.141 28.738 -0.213 0.000 0.901 87 Q HN 0.443 nan 8.270 nan 0.000 0.422 88 I N 0.417 120.857 120.570 -0.217 0.000 2.163 88 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 88 I C 2.272 178.260 176.117 -0.216 0.000 1.081 88 I CA 1.023 62.214 61.300 -0.182 0.000 1.353 88 I CB -0.420 37.510 38.000 -0.116 0.000 1.054 88 I HN 0.189 nan 8.210 nan 0.000 0.407 89 I N 0.815 121.255 120.570 -0.217 0.000 2.145 89 I HA -0.359 3.811 4.170 -0.000 0.000 0.244 89 I C 2.629 178.562 176.117 -0.307 0.000 1.075 89 I CA 1.981 63.152 61.300 -0.215 0.000 1.332 89 I CB -0.908 37.020 38.000 -0.120 0.000 1.033 89 I HN 0.324 nan 8.210 nan 0.000 0.410 90 T N 1.198 115.466 114.554 -0.476 0.000 2.699 90 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 90 T C 1.938 176.414 174.700 -0.372 0.000 1.036 90 T CA 1.469 63.258 62.100 -0.518 0.000 1.147 90 T CB -0.321 67.939 68.868 -1.013 0.000 0.862 90 T HN 0.276 nan 8.240 nan 0.000 0.446 91 I N 0.396 120.766 120.570 -0.333 0.000 2.208 91 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 91 I C 2.591 178.562 176.117 -0.243 0.000 1.097 91 I CA 0.954 62.112 61.300 -0.236 0.000 1.363 91 I CB -0.281 37.627 38.000 -0.154 0.000 1.051 91 I HN 0.360 nan 8.210 nan 0.000 0.413 92 C N 0.262 119.428 119.300 -0.223 0.000 2.457 92 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 92 C C 3.114 177.840 174.990 -0.439 0.000 1.309 92 C CA 0.748 59.664 59.018 -0.170 0.000 1.735 92 C CB -1.050 26.615 27.740 -0.125 0.000 1.992 92 C HN 0.600 nan 8.230 nan 0.000 0.493 93 A N 0.426 122.897 122.820 -0.583 0.000 1.851 93 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 93 A C 2.192 179.012 177.584 -1.274 0.000 1.195 93 A CA 2.756 54.156 52.037 -1.062 0.000 0.622 93 A CB -1.469 16.924 19.000 -1.011 0.000 0.831 93 A HN 0.523 nan 8.150 nan 0.000 0.444 94 T N -0.139 113.971 114.554 -0.740 0.000 2.649 94 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 94 T C 1.915 176.300 174.700 -0.526 0.000 1.036 94 T CA 2.026 63.853 62.100 -0.456 0.000 1.157 94 T CB -0.908 67.824 68.868 -0.226 0.000 0.861 94 T HN 0.672 nan 8.240 nan 0.000 0.445 95 G N 0.911 109.250 108.800 -0.767 0.000 2.440 95 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 95 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 95 G C 1.826 176.122 174.900 -1.007 0.000 1.154 95 G CA 1.105 45.379 45.100 -1.376 0.000 0.767 95 G HN 0.627 nan 8.290 nan 0.000 0.552 96 A N 0.663 123.050 122.820 -0.721 0.000 1.858 96 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 96 A C 2.191 179.827 177.584 0.087 0.000 1.190 96 A CA 1.656 53.552 52.037 -0.236 0.000 0.617 96 A CB -0.592 18.207 19.000 -0.334 0.000 0.827 96 A HN 0.230 nan 8.150 nan 0.000 0.443 97 F N 0.165 120.042 119.950 -0.122 0.000 2.046 97 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 97 F C 2.657 178.517 175.800 0.100 0.000 1.123 97 F CA 0.934 58.931 58.000 -0.004 0.000 1.199 97 F CB -1.490 37.385 39.000 -0.208 0.000 0.972 97 F HN 0.026 nan 8.300 nan 0.000 0.474 98 V N -0.303 119.705 119.914 0.156 0.000 2.282 98 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 98 V C 2.464 178.638 176.094 0.133 0.000 1.057 98 V CA 2.199 64.549 62.300 0.083 0.000 1.032 98 V CB -1.159 30.663 31.823 -0.001 0.000 0.645 98 V HN 0.314 nan 8.190 nan 0.000 0.447 99 S N -1.415 114.386 115.700 0.168 0.000 2.359 99 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 99 S C 1.616 176.384 174.600 0.281 0.000 1.035 99 S CA 1.708 60.079 58.200 0.285 0.000 1.018 99 S CB -0.475 62.945 63.200 0.367 0.000 0.876 99 S HN 0.791 nan 8.310 nan 0.000 0.448 100 W N 2.351 123.763 121.300 0.188 0.000 2.350 100 W HA -0.156 4.504 4.660 0.000 0.000 0.289 100 W C 2.290 178.916 176.519 0.177 0.000 1.215 100 W CA 1.315 58.773 57.345 0.189 0.000 1.236 100 W CB -0.455 29.140 29.460 0.226 0.000 1.130 100 W HN 0.352 nan 8.180 nan 0.000 0.541 101 A N 0.625 123.715 122.820 0.449 0.000 1.872 101 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 101 A C 2.172 179.765 177.584 0.016 0.000 1.187 101 A CA 1.427 53.668 52.037 0.340 0.000 0.614 101 A CB -1.135 18.050 19.000 0.309 0.000 0.826 101 A HN 0.282 nan 8.150 nan 0.000 0.442 102 L N -0.792 120.329 121.223 -0.170 0.000 2.141 102 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 102 L C 2.756 179.376 176.870 -0.417 0.000 1.094 102 L CA 1.548 56.086 54.840 -0.503 0.000 0.763 102 L CB -0.398 40.931 42.059 -1.217 0.000 0.908 102 L HN 0.516 nan 8.230 nan 0.000 0.437 103 R N 0.561 120.916 120.500 -0.243 0.000 2.075 103 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 103 R C 2.006 178.231 176.300 -0.125 0.000 1.126 103 R CA 1.451 57.499 56.100 -0.087 0.000 0.963 103 R CB -0.099 30.142 30.300 -0.097 0.000 0.858 103 R HN 0.378 nan 8.270 nan 0.000 0.435 104 E N -0.005 120.086 120.200 -0.181 0.000 2.118 104 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 104 E C 2.006 178.594 176.600 -0.020 0.000 0.992 104 E CA 1.548 57.876 56.400 -0.120 0.000 0.804 104 E CB 0.043 29.698 29.700 -0.076 0.000 0.741 104 E HN 0.199 nan 8.360 nan 0.000 0.458 105 V N 1.499 121.398 119.914 -0.025 0.000 2.295 105 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 105 V C 2.147 178.267 176.094 0.043 0.000 1.049 105 V CA 1.817 64.124 62.300 0.012 0.000 1.024 105 V CB -0.413 31.330 31.823 -0.132 0.000 0.648 105 V HN 0.243 nan 8.190 nan 0.000 0.447 106 E N -0.367 119.828 120.200 -0.008 0.000 2.077 106 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 106 E C 2.174 178.719 176.600 -0.092 0.000 0.989 106 E CA 1.529 57.939 56.400 0.016 0.000 0.800 106 E CB -0.189 29.585 29.700 0.123 0.000 0.746 106 E HN 0.559 nan 8.360 nan 0.000 0.452 107 I N 0.500 120.978 120.570 -0.153 0.000 2.252 107 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 107 I C 2.542 178.606 176.117 -0.088 0.000 1.102 107 I CA 0.623 61.785 61.300 -0.231 0.000 1.385 107 I CB -0.224 37.664 38.000 -0.186 0.000 1.064 107 I HN 0.219 nan 8.210 nan 0.000 0.414 108 C N 0.551 119.853 119.300 0.003 0.000 2.385 108 C HA -0.237 4.223 4.460 -0.000 0.000 0.275 108 C C 2.957 177.966 174.990 0.032 0.000 1.207 108 C CA 1.297 60.342 59.018 0.046 0.000 1.760 108 C CB -1.272 26.594 27.740 0.210 0.000 2.051 108 C HN 0.426 nan 8.230 nan 0.000 0.467 109 R N 0.359 120.921 120.500 0.104 0.000 2.062 109 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 109 R C 2.352 178.677 176.300 0.042 0.000 1.128 109 R CA 1.246 57.407 56.100 0.101 0.000 0.960 109 R CB -0.337 30.045 30.300 0.137 0.000 0.855 109 R HN 0.521 nan 8.270 nan 0.000 0.432 110 K N 0.852 121.255 120.400 0.005 0.000 2.103 110 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 110 K C 1.752 178.384 176.600 0.054 0.000 1.048 110 K CA 1.260 57.559 56.287 0.019 0.000 0.930 110 K CB 0.006 32.477 32.500 -0.047 0.000 0.716 110 K HN 0.149 nan 8.250 nan 0.000 0.444 111 L N -0.640 120.595 121.223 0.020 0.000 2.492 111 L HA 0.082 4.422 4.340 -0.000 0.000 0.223 111 L C 1.081 177.962 176.870 0.018 0.000 1.132 111 L CA 0.543 55.398 54.840 0.026 0.000 0.850 111 L CB 0.092 42.126 42.059 -0.042 0.000 0.966 111 L HN 0.554 nan 8.230 nan 0.000 0.454 112 G N 1.387 110.184 108.800 -0.004 0.000 2.160 112 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G C 0.305 175.156 174.900 -0.082 0.000 1.022 112 G CA 0.550 45.633 45.100 -0.028 0.000 0.741 112 G HN 0.453 nan 8.290 nan 0.000 0.508 113 I N -1.970 118.529 120.570 -0.120 0.000 3.062 113 I HA 0.873 5.043 4.170 -0.000 0.000 0.316 113 I C 1.118 177.066 176.117 -0.281 0.000 1.041 113 I CA -0.810 60.401 61.300 -0.147 0.000 1.069 113 I CB 0.939 38.877 38.000 -0.103 0.000 1.300 113 I HN 0.158 nan 8.210 nan 0.000 0.518 114 G N 0.750 109.440 108.800 -0.183 0.000 2.716 114 G HA2 0.132 4.092 3.960 -0.000 0.000 0.251 114 G HA3 0.132 4.092 3.960 -0.000 0.000 0.251 114 G C -0.683 174.085 174.900 -0.219 0.000 1.224 114 G CA -0.246 44.736 45.100 -0.196 0.000 0.891 114 G HN 0.704 nan 8.290 nan 0.000 0.561 115 Y N -0.869 119.444 120.300 0.021 0.000 2.658 115 Y HA 0.223 4.773 4.550 -0.000 0.000 0.276 115 Y C 1.920 177.838 175.900 0.030 0.000 1.167 115 Y CA -0.414 57.691 58.100 0.008 0.000 1.230 115 Y CB -0.189 38.253 38.460 -0.031 0.000 1.144 115 Y HN 0.602 nan 8.280 nan 0.000 0.529 116 H N -0.635 118.517 119.070 0.136 0.000 2.387 116 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 116 H C 1.966 177.419 175.328 0.209 0.000 1.090 116 H CA 2.122 58.256 56.048 0.143 0.000 1.332 116 H CB -0.088 29.701 29.762 0.046 0.000 1.386 116 H HN 0.340 nan 8.280 nan 0.000 0.516 117 I N 0.368 121.109 120.570 0.285 0.000 2.133 117 I HA -0.151 4.019 4.170 -0.000 0.000 0.238 117 I C -0.539 175.735 176.117 0.263 0.000 1.074 117 I CA 0.802 62.232 61.300 0.216 0.000 1.342 117 I CB -0.999 37.083 38.000 0.138 0.000 1.053 117 I HN 0.225 nan 8.210 nan 0.000 0.404 118 P HA -0.246 nan 4.420 nan 0.000 0.215 118 P C 1.782 179.276 177.300 0.324 0.000 1.157 118 P CA 1.696 64.975 63.100 0.298 0.000 0.874 118 P CB -0.243 31.586 31.700 0.216 0.000 0.790 119 F N 1.039 121.091 119.950 0.170 0.000 2.069 119 F HA -0.214 4.313 4.527 0.000 0.000 0.298 119 F C 2.316 178.242 175.800 0.210 0.000 1.113 119 F CA 1.951 60.044 58.000 0.156 0.000 1.214 119 F CB -1.016 38.033 39.000 0.082 0.000 0.978 119 F HN -0.098 nan 8.300 nan 0.000 0.474 120 A N -0.139 122.802 122.820 0.201 0.000 1.933 120 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 120 A C 2.134 179.816 177.584 0.163 0.000 1.175 120 A CA 1.537 53.596 52.037 0.036 0.000 0.628 120 A CB -1.586 17.469 19.000 0.092 0.000 0.814 120 A HN 0.531 nan 8.150 nan 0.000 0.444 121 F N 1.367 121.360 119.950 0.072 0.000 2.171 121 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 121 F C 2.386 178.233 175.800 0.079 0.000 1.090 121 F CA 0.712 58.757 58.000 0.075 0.000 1.293 121 F CB -0.756 38.305 39.000 0.102 0.000 1.013 121 F HN 0.242 nan 8.300 nan 0.000 0.486 122 A N -0.684 122.110 122.820 -0.042 0.000 2.131 122 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 122 A C 1.962 179.455 177.584 -0.152 0.000 1.158 122 A CA 1.358 53.276 52.037 -0.199 0.000 0.665 122 A CB -1.401 17.512 19.000 -0.145 0.000 0.795 122 A HN 0.393 nan 8.150 nan 0.000 0.460 123 F N -0.338 119.473 119.950 -0.231 0.000 2.234 123 F HA 0.093 4.620 4.527 -0.000 0.000 0.296 123 F C 2.655 178.402 175.800 -0.088 0.000 1.089 123 F CA 0.474 58.392 58.000 -0.135 0.000 1.343 123 F CB -0.600 38.339 39.000 -0.102 0.000 1.040 123 F HN 0.251 nan 8.300 nan 0.000 0.498 124 A N 0.511 123.374 122.820 0.071 0.000 1.858 124 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 124 A C 2.277 179.793 177.584 -0.113 0.000 1.190 124 A CA 1.675 53.715 52.037 0.005 0.000 0.617 124 A CB -1.147 17.884 19.000 0.050 0.000 0.827 124 A HN 0.331 nan 8.150 nan 0.000 0.443 125 I N -0.977 119.389 120.570 -0.339 0.000 2.194 125 I HA -0.275 3.895 4.170 -0.000 0.000 0.246 125 I C 2.436 178.531 176.117 -0.038 0.000 1.093 125 I CA 1.350 62.487 61.300 -0.271 0.000 1.355 125 I CB -0.236 37.509 38.000 -0.425 0.000 1.046 125 I HN 0.323 nan 8.210 nan 0.000 0.413 126 L N 0.401 121.577 121.223 -0.079 0.000 2.156 126 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 126 L C 2.532 179.431 176.870 0.048 0.000 1.095 126 L CA 1.603 56.434 54.840 -0.015 0.000 0.770 126 L CB -0.441 41.528 42.059 -0.150 0.000 0.914 126 L HN 0.176 nan 8.230 nan 0.000 0.439 127 A N -1.308 121.542 122.820 0.050 0.000 1.872 127 A HA -0.271 4.049 4.320 -0.000 0.000 0.214 127 A C 2.217 179.877 177.584 0.127 0.000 1.187 127 A CA 1.630 53.722 52.037 0.092 0.000 0.614 127 A CB -1.061 18.006 19.000 0.112 0.000 0.826 127 A HN 0.544 nan 8.150 nan 0.000 0.442 128 Y N 0.638 120.957 120.300 0.032 0.000 2.097 128 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 128 Y C 1.932 177.859 175.900 0.045 0.000 1.152 128 Y CA 2.017 60.174 58.100 0.095 0.000 1.136 128 Y CB -0.375 38.139 38.460 0.091 0.000 0.975 128 Y HN 0.194 nan 8.280 nan 0.000 0.498 129 L N -0.627 120.560 121.223 -0.060 0.000 2.191 129 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 129 L C 2.295 178.811 176.870 -0.589 0.000 1.103 129 L CA 1.654 56.231 54.840 -0.437 0.000 0.769 129 L CB -0.780 40.973 42.059 -0.510 0.000 0.908 129 L HN 0.305 nan 8.230 nan 0.000 0.438 130 T N 0.183 114.634 114.554 -0.172 0.000 2.701 130 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 130 T C 1.935 176.687 174.700 0.087 0.000 1.040 130 T CA 1.174 63.335 62.100 0.103 0.000 1.147 130 T CB -0.168 68.825 68.868 0.208 0.000 0.865 130 T HN 0.212 nan 8.240 nan 0.000 0.426 131 L N 1.273 122.551 121.223 0.092 0.000 2.141 131 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 131 L C 2.408 179.376 176.870 0.165 0.000 1.094 131 L CA 0.899 55.876 54.840 0.227 0.000 0.763 131 L CB -0.394 41.858 42.059 0.321 0.000 0.908 131 L HN 0.272 nan 8.230 nan 0.000 0.437 132 V N -4.949 114.920 119.914 -0.075 0.000 3.528 132 V HA 0.144 4.264 4.120 -0.000 0.000 0.294 132 V C 1.199 177.362 176.094 0.115 0.000 1.404 132 V CA 0.147 62.428 62.300 -0.030 0.000 1.065 132 V CB 0.786 32.388 31.823 -0.369 0.000 0.904 132 V HN 0.250 nan 8.190 nan 0.000 0.435 133 L N -1.740 119.467 121.223 -0.025 0.000 2.769 133 L HA 0.538 4.878 4.340 -0.000 0.000 0.175 133 L C 1.939 178.890 176.870 0.136 0.000 1.099 133 L CA 1.135 56.010 54.840 0.057 0.000 0.876 133 L CB -0.312 41.576 42.059 -0.285 0.000 1.498 133 L HN 0.070 nan 8.230 nan 0.000 0.499 134 F N 0.978 120.999 119.950 0.117 0.000 2.075 134 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 134 F C 2.839 178.683 175.800 0.073 0.000 1.113 134 F CA 1.848 59.893 58.000 0.076 0.000 1.218 134 F CB -1.040 37.988 39.000 0.047 0.000 0.984 134 F HN 0.104 nan 8.300 nan 0.000 0.472 135 R N 0.418 121.090 120.500 0.287 0.000 2.062 135 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 135 R C -0.558 175.847 176.300 0.175 0.000 1.136 135 R CA 1.587 57.815 56.100 0.212 0.000 0.948 135 R CB -1.471 28.972 30.300 0.238 0.000 0.845 135 R HN 0.133 nan 8.270 nan 0.000 0.430 136 P HA -0.146 nan 4.420 nan 0.000 0.216 136 P C 1.470 178.750 177.300 -0.033 0.000 1.150 136 P CA 1.088 64.286 63.100 0.164 0.000 0.843 136 P CB -0.058 31.750 31.700 0.180 0.000 0.787 137 V N -0.690 119.182 119.914 -0.069 0.000 2.307 137 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 137 V C 2.622 178.693 176.094 -0.037 0.000 1.045 137 V CA 1.864 64.088 62.300 -0.127 0.000 1.024 137 V CB -0.996 30.822 31.823 -0.009 0.000 0.651 137 V HN 0.059 nan 8.190 nan 0.000 0.449 138 M N -1.639 117.979 119.600 0.031 0.000 2.229 138 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 138 M C 2.171 178.477 176.300 0.010 0.000 1.063 138 M CA 1.844 57.162 55.300 0.030 0.000 1.114 138 M CB -0.241 32.393 32.600 0.056 0.000 1.387 138 M HN 0.313 nan 8.290 nan 0.000 0.420 139 M N -1.387 118.221 119.600 0.014 0.000 2.193 139 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 139 M C 1.300 177.641 176.300 0.068 0.000 1.071 139 M CA 1.446 56.731 55.300 -0.025 0.000 1.140 139 M CB 0.182 32.680 32.600 -0.170 0.000 1.369 139 M HN 0.520 nan 8.290 nan 0.000 0.423 140 G N 0.313 109.153 108.800 0.067 0.000 2.164 140 G HA2 0.059 4.019 3.960 -0.000 0.000 0.154 140 G HA3 0.059 4.019 3.960 -0.000 0.000 0.154 140 G C -0.194 174.663 174.900 -0.073 0.000 1.014 140 G CA -0.203 44.890 45.100 -0.012 0.000 0.683 140 G HN 0.746 nan 8.290 nan 0.000 0.500 141 A N -1.250 121.516 122.820 -0.090 0.000 2.540 141 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 141 A C 0.417 177.812 177.584 -0.315 0.000 1.056 141 A CA 0.065 51.931 52.037 -0.285 0.000 0.700 141 A CB 0.100 18.935 19.000 -0.275 0.000 1.280 141 A HN 0.685 nan 8.150 nan 0.000 0.398 142 W N 1.758 123.032 121.300 -0.044 0.000 2.321 142 W HA -0.145 4.515 4.660 -0.000 0.000 0.285 142 W C 2.056 178.396 176.519 -0.298 0.000 1.213 142 W CA 1.338 58.607 57.345 -0.127 0.000 1.205 142 W CB 0.105 29.474 29.460 -0.153 0.000 1.134 142 W HN 0.918 nan 8.180 nan 0.000 0.549 143 G N -0.842 107.843 108.800 -0.193 0.000 2.498 143 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 143 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 143 G C 0.846 175.566 174.900 -0.301 0.000 1.119 143 G CA 0.583 45.493 45.100 -0.315 0.000 0.766 143 G HN 0.296 nan 8.290 nan 0.000 0.552 144 Y N 1.003 121.350 120.300 0.079 0.000 2.561 144 Y HA 0.433 4.983 4.550 -0.000 0.000 0.291 144 Y C 2.063 178.201 175.900 0.396 0.000 1.141 144 Y CA -0.696 57.531 58.100 0.212 0.000 1.303 144 Y CB -0.397 38.163 38.460 0.167 0.000 1.015 144 Y HN 0.244 nan 8.280 nan 0.000 0.547 145 A N 0.665 123.657 122.820 0.286 0.000 2.327 145 A HA 0.399 4.719 4.320 -0.000 0.000 0.255 145 A C -0.200 177.332 177.584 -0.086 0.000 1.099 145 A CA -0.509 51.617 52.037 0.148 0.000 0.801 145 A CB -0.377 18.626 19.000 0.004 0.000 1.062 145 A HN 0.277 nan 8.150 nan 0.000 0.496 146 F N -0.490 119.118 119.950 -0.571 0.000 2.385 146 F HA 0.690 5.217 4.527 -0.000 0.000 0.336 146 F C -2.622 172.983 175.800 -0.326 0.000 1.100 146 F CA -3.369 53.980 58.000 -1.086 0.000 1.116 146 F CB 0.219 38.234 39.000 -1.641 0.000 1.166 146 F HN 0.200 nan 8.300 nan 0.000 0.511 147 P HA 0.093 nan 4.420 nan 0.000 0.277 147 P C -1.383 175.977 177.300 0.100 0.000 1.240 147 P CA -0.234 62.718 63.100 -0.247 0.000 0.798 147 P CB 0.346 31.770 31.700 -0.459 0.000 0.979 148 Y N 1.103 121.420 120.300 0.029 0.000 2.636 148 Y HA 0.566 5.116 4.550 0.000 0.000 0.341 148 Y C 1.325 177.193 175.900 -0.052 0.000 1.169 148 Y CA -0.617 57.493 58.100 0.018 0.000 1.498 148 Y CB -0.449 37.999 38.460 -0.022 0.000 1.362 148 Y HN 0.423 nan 8.280 nan 0.000 0.494 149 G N 1.096 109.965 108.800 0.115 0.000 2.742 149 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 149 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 149 G C 0.173 175.107 174.900 0.057 0.000 1.436 149 G CA -0.775 44.359 45.100 0.058 0.000 0.928 149 G HN 0.423 nan 8.290 nan 0.000 0.520 150 I N -0.447 120.130 120.570 0.010 0.000 2.194 150 I HA -0.158 4.012 4.170 -0.000 0.000 0.246 150 I C 1.898 177.983 176.117 -0.053 0.000 1.093 150 I CA 1.872 63.092 61.300 -0.133 0.000 1.355 150 I CB 0.041 37.900 38.000 -0.236 0.000 1.046 150 I HN 0.667 nan 8.210 nan 0.000 0.413 151 W N -0.831 120.601 121.300 0.219 0.000 2.792 151 W HA 0.002 4.662 4.660 0.000 0.000 0.262 151 W C 2.817 179.462 176.519 0.208 0.000 1.212 151 W CA 0.803 58.270 57.345 0.204 0.000 1.433 151 W CB -0.774 28.769 29.460 0.137 0.000 1.004 151 W HN 0.042 nan 8.180 nan 0.000 0.608 152 T N -1.399 113.404 114.554 0.415 0.000 2.803 152 T HA -0.348 4.002 4.350 -0.000 0.000 0.269 152 T C 1.750 176.658 174.700 0.346 0.000 1.052 152 T CA 1.917 64.210 62.100 0.322 0.000 1.136 152 T CB -0.790 68.177 68.868 0.165 0.000 0.864 152 T HN 0.370 nan 8.240 nan 0.000 0.467 153 H N 1.545 120.735 119.070 0.201 0.000 2.395 153 H HA 0.133 4.689 4.556 -0.000 0.000 0.299 153 H C 2.168 177.633 175.328 0.228 0.000 1.070 153 H CA 0.921 57.091 56.048 0.204 0.000 1.356 153 H CB -0.694 29.157 29.762 0.148 0.000 1.401 153 H HN 0.359 nan 8.280 nan 0.000 0.524 154 L N 0.661 121.815 121.223 -0.115 0.000 2.131 154 L HA -0.134 4.207 4.340 -0.000 0.000 0.210 154 L C 1.956 178.908 176.870 0.137 0.000 1.092 154 L CA 1.434 56.220 54.840 -0.089 0.000 0.759 154 L CB -0.393 41.713 42.059 0.078 0.000 0.903 154 L HN 0.222 nan 8.230 nan 0.000 0.435 155 D N -0.877 119.668 120.400 0.243 0.000 2.103 155 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 155 D C 1.692 178.159 176.300 0.277 0.000 0.978 155 D CA 0.900 55.051 54.000 0.252 0.000 0.829 155 D CB -0.235 40.729 40.800 0.273 0.000 0.981 155 D HN 0.350 nan 8.370 nan 0.000 0.464 156 W N 1.606 122.988 121.300 0.136 0.000 2.318 156 W HA -0.276 4.384 4.660 0.000 0.000 0.313 156 W C 2.077 178.637 176.519 0.069 0.000 1.221 156 W CA 1.586 59.016 57.345 0.141 0.000 1.266 156 W CB -0.433 29.157 29.460 0.217 0.000 1.150 156 W HN -0.222 nan 8.180 nan 0.000 0.496 157 V N 0.337 120.540 119.914 0.483 0.000 2.252 157 V HA -0.403 3.717 4.120 -0.000 0.000 0.249 157 V C 2.544 178.569 176.094 -0.116 0.000 1.056 157 V CA 2.418 64.809 62.300 0.153 0.000 1.022 157 V CB -1.592 30.300 31.823 0.116 0.000 0.641 157 V HN 0.414 nan 8.190 nan 0.000 0.445 158 S N -0.203 115.496 115.700 -0.001 0.000 2.368 158 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 158 S C 1.902 176.534 174.600 0.052 0.000 1.030 158 S CA 1.869 60.085 58.200 0.027 0.000 0.999 158 S CB -0.428 62.861 63.200 0.148 0.000 0.844 158 S HN 0.661 nan 8.310 nan 0.000 0.459 159 N N 0.863 119.576 118.700 0.022 0.000 2.106 159 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 159 N C 1.835 177.280 175.510 -0.108 0.000 1.029 159 N CA 1.833 54.888 53.050 0.007 0.000 0.848 159 N CB -1.288 37.204 38.487 0.009 0.000 1.007 159 N HN 0.410 nan 8.380 nan 0.000 0.423 160 T N 0.142 114.506 114.554 -0.317 0.000 2.803 160 T HA -0.080 4.269 4.350 -0.000 0.000 0.269 160 T C 1.799 176.361 174.700 -0.230 0.000 1.052 160 T CA 1.386 63.246 62.100 -0.400 0.000 1.136 160 T CB -0.571 67.723 68.868 -0.955 0.000 0.864 160 T HN 0.401 nan 8.240 nan 0.000 0.467 161 G N -0.003 108.588 108.800 -0.349 0.000 2.454 161 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 161 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 161 G C 1.116 175.991 174.900 -0.043 0.000 1.217 161 G CA 0.188 45.044 45.100 -0.407 0.000 0.799 161 G HN 0.428 nan 8.290 nan 0.000 0.538 162 Y N 1.790 122.089 120.300 -0.001 0.000 2.569 162 Y HA -0.038 4.512 4.550 0.000 0.000 0.293 162 Y C 3.144 179.042 175.900 -0.002 0.000 1.144 162 Y CA 1.098 59.217 58.100 0.031 0.000 1.321 162 Y CB -0.614 37.843 38.460 -0.004 0.000 0.982 162 Y HN 0.125 nan 8.280 nan 0.000 0.558 163 T N -1.364 113.207 114.554 0.029 0.000 2.881 163 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 163 T C 0.555 175.013 174.700 -0.403 0.000 1.068 163 T CA 1.409 63.341 62.100 -0.280 0.000 1.131 163 T CB -0.342 68.172 68.868 -0.589 0.000 0.871 163 T HN 0.364 nan 8.240 nan 0.000 0.479 164 Y N 0.549 120.993 120.300 0.239 0.000 2.681 164 Y HA 0.489 5.039 4.550 0.000 0.000 0.267 164 Y C 1.430 177.525 175.900 0.326 0.000 1.166 164 Y CA -0.275 57.993 58.100 0.280 0.000 1.209 164 Y CB 0.144 38.870 38.460 0.444 0.000 1.161 164 Y HN 0.315 nan 8.280 nan 0.000 0.534 165 G N 0.950 109.965 108.800 0.359 0.000 2.466 165 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 165 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 165 G C -0.801 174.335 174.900 0.393 0.000 1.237 165 G CA -0.674 44.630 45.100 0.339 0.000 0.954 165 G HN 0.274 nan 8.290 nan 0.000 0.580 166 N N 0.879 119.793 118.700 0.356 0.000 2.405 166 N HA 0.333 5.073 4.740 -0.000 0.000 0.260 166 N C 0.936 176.632 175.510 0.309 0.000 1.152 166 N CA -0.300 52.916 53.050 0.277 0.000 0.948 166 N CB 0.219 38.912 38.487 0.344 0.000 1.111 166 N HN 0.485 nan 8.380 nan 0.000 0.485 167 F N 3.525 123.421 119.950 -0.091 0.000 2.408 167 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 167 F C 1.696 177.312 175.800 -0.305 0.000 1.090 167 F CA 1.078 58.981 58.000 -0.162 0.000 1.427 167 F CB -0.180 38.599 39.000 -0.368 0.000 1.070 167 F HN 0.750 nan 8.300 nan 0.000 0.549 168 H N -2.609 116.389 119.070 -0.120 0.000 2.460 168 H HA -0.251 4.305 4.556 -0.000 0.000 0.297 168 H C 1.420 176.561 175.328 -0.311 0.000 1.103 168 H CA 1.545 57.465 56.048 -0.214 0.000 1.292 168 H CB -0.170 29.497 29.762 -0.158 0.000 1.376 168 H HN 0.296 nan 8.280 nan 0.000 0.531 169 Y N 0.314 120.620 120.300 0.009 0.000 2.546 169 Y HA -0.054 4.496 4.550 0.000 0.000 0.287 169 Y C 1.148 176.998 175.900 -0.083 0.000 1.158 169 Y CA -0.167 58.030 58.100 0.162 0.000 1.307 169 Y CB 0.054 38.753 38.460 0.399 0.000 1.036 169 Y HN 0.149 nan 8.280 nan 0.000 0.532 170 N N 2.632 120.891 118.700 -0.734 0.000 2.438 170 N HA -0.036 4.704 4.740 -0.000 0.000 0.267 170 N C -1.791 173.140 175.510 -0.965 0.000 1.222 170 N CA -1.358 50.621 53.050 -1.784 0.000 0.930 170 N CB 1.048 38.126 38.487 -2.349 0.000 1.083 170 N HN 0.066 nan 8.380 nan 0.000 0.476 171 P HA -0.104 nan 4.420 nan 0.000 0.217 171 P C 0.752 177.831 177.300 -0.370 0.000 1.150 171 P CA 1.112 63.929 63.100 -0.471 0.000 0.832 171 P CB 0.118 31.389 31.700 -0.715 0.000 0.787 172 A N -0.473 122.087 122.820 -0.434 0.000 2.066 172 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 172 A C 2.382 179.893 177.584 -0.121 0.000 1.157 172 A CA 1.088 53.014 52.037 -0.184 0.000 0.670 172 A CB -1.800 17.163 19.000 -0.063 0.000 0.804 172 A HN 0.217 nan 8.150 nan 0.000 0.453 173 H N 0.068 118.938 119.070 -0.332 0.000 2.389 173 H HA -0.063 4.493 4.556 0.000 0.000 0.299 173 H C 1.891 177.106 175.328 -0.188 0.000 1.081 173 H CA 1.939 57.858 56.048 -0.216 0.000 1.345 173 H CB -0.151 29.410 29.762 -0.335 0.000 1.393 173 H HN 0.471 nan 8.280 nan 0.000 0.520 174 M N -0.073 119.457 119.600 -0.117 0.000 2.086 174 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 174 M C 2.631 178.782 176.300 -0.248 0.000 1.067 174 M CA 1.487 56.684 55.300 -0.171 0.000 1.116 174 M CB -0.378 32.138 32.600 -0.140 0.000 1.348 174 M HN 0.195 nan 8.290 nan 0.000 0.407 175 I N 0.479 120.889 120.570 -0.265 0.000 2.179 175 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 175 I C 2.812 178.786 176.117 -0.238 0.000 1.088 175 I CA 1.285 62.351 61.300 -0.390 0.000 1.357 175 I CB -0.637 36.997 38.000 -0.610 0.000 1.051 175 I HN 0.258 nan 8.210 nan 0.000 0.409 176 A N 0.961 123.758 122.820 -0.040 0.000 1.940 176 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 176 A C 2.304 179.993 177.584 0.175 0.000 1.176 176 A CA 1.582 53.758 52.037 0.231 0.000 0.631 176 A CB -0.868 18.271 19.000 0.232 0.000 0.814 176 A HN 0.422 nan 8.150 nan 0.000 0.446 177 I N -0.453 120.033 120.570 -0.140 0.000 2.394 177 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 177 I C 2.544 178.392 176.117 -0.449 0.000 1.136 177 I CA 1.193 62.276 61.300 -0.363 0.000 1.425 177 I CB -0.261 37.359 38.000 -0.633 0.000 1.079 177 I HN 0.228 nan 8.210 nan 0.000 0.425 178 S N 0.676 116.158 115.700 -0.363 0.000 2.368 178 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 178 S C 1.802 176.248 174.600 -0.257 0.000 1.030 178 S CA 1.411 59.395 58.200 -0.359 0.000 0.999 178 S CB -0.274 62.626 63.200 -0.500 0.000 0.844 178 S HN 0.267 nan 8.310 nan 0.000 0.459 179 F N 0.602 120.507 119.950 -0.076 0.000 2.146 179 F HA 0.068 4.595 4.527 0.000 0.000 0.298 179 F C 1.854 177.599 175.800 -0.092 0.000 1.096 179 F CA 0.481 58.433 58.000 -0.079 0.000 1.275 179 F CB -0.810 38.138 39.000 -0.086 0.000 1.008 179 F HN 0.140 nan 8.300 nan 0.000 0.480 180 F N -0.954 119.076 119.950 0.132 0.000 2.102 180 F HA -0.232 4.295 4.527 0.000 0.000 0.298 180 F C 2.314 178.278 175.800 0.273 0.000 1.105 180 F CA 1.279 59.362 58.000 0.139 0.000 1.239 180 F CB -0.817 38.209 39.000 0.044 0.000 0.991 180 F HN -0.125 nan 8.300 nan 0.000 0.474 181 F N 0.117 120.186 119.950 0.200 0.000 2.113 181 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 181 F C 2.635 178.475 175.800 0.067 0.000 1.103 181 F CA 1.498 59.559 58.000 0.102 0.000 1.248 181 F CB -1.801 37.223 39.000 0.039 0.000 0.999 181 F HN -0.119 nan 8.300 nan 0.000 0.475 182 T N -0.332 114.373 114.554 0.253 0.000 2.821 182 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 182 T C 1.767 176.544 174.700 0.130 0.000 1.046 182 T CA 1.545 63.730 62.100 0.142 0.000 1.139 182 T CB -0.487 68.425 68.868 0.075 0.000 0.871 182 T HN 0.210 nan 8.240 nan 0.000 0.454 183 N N 1.369 120.151 118.700 0.137 0.000 2.084 183 N HA -0.056 4.684 4.740 -0.000 0.000 0.190 183 N C 1.986 177.555 175.510 0.098 0.000 1.030 183 N CA 1.426 54.529 53.050 0.089 0.000 0.849 183 N CB -0.404 38.104 38.487 0.036 0.000 1.012 183 N HN 0.312 nan 8.380 nan 0.000 0.423 184 A N 1.079 123.984 122.820 0.141 0.000 1.883 184 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 184 A C 2.320 179.960 177.584 0.093 0.000 1.186 184 A CA 1.378 53.490 52.037 0.125 0.000 0.624 184 A CB -1.156 17.935 19.000 0.151 0.000 0.822 184 A HN 0.486 nan 8.150 nan 0.000 0.444 185 L N -0.748 120.532 121.223 0.095 0.000 1.990 185 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 185 L C 2.875 179.797 176.870 0.087 0.000 1.072 185 L CA 1.858 56.747 54.840 0.082 0.000 0.755 185 L CB -0.434 41.676 42.059 0.085 0.000 0.889 185 L HN 0.438 nan 8.230 nan 0.000 0.432 186 A N -0.741 122.125 122.820 0.077 0.000 1.930 186 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 186 A C 2.081 179.700 177.584 0.058 0.000 1.175 186 A CA 1.604 53.673 52.037 0.054 0.000 0.627 186 A CB -0.627 18.387 19.000 0.024 0.000 0.815 186 A HN 0.477 nan 8.150 nan 0.000 0.443 187 L N -0.373 120.889 121.223 0.064 0.000 2.056 187 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 187 L C 2.686 179.607 176.870 0.086 0.000 1.078 187 L CA 1.905 56.792 54.840 0.078 0.000 0.749 187 L CB -0.716 41.386 42.059 0.071 0.000 0.901 187 L HN 0.342 nan 8.230 nan 0.000 0.433 188 A N -0.045 122.821 122.820 0.076 0.000 1.869 188 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 188 A C 2.253 179.886 177.584 0.082 0.000 1.203 188 A CA 2.418 54.497 52.037 0.069 0.000 0.638 188 A CB -1.154 17.886 19.000 0.066 0.000 0.831 188 A HN 0.487 nan 8.150 nan 0.000 0.450 189 L N -1.747 119.547 121.223 0.119 0.000 1.970 189 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 189 L C 2.743 179.692 176.870 0.132 0.000 1.071 189 L CA 2.146 57.090 54.840 0.174 0.000 0.751 189 L CB -0.942 41.260 42.059 0.238 0.000 0.889 189 L HN 0.704 nan 8.230 nan 0.000 0.432 190 H N 0.144 119.207 119.070 -0.010 0.000 2.289 190 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 190 H C 2.055 177.362 175.328 -0.035 0.000 1.091 190 H CA 1.832 57.839 56.048 -0.069 0.000 1.274 190 H CB -0.658 29.021 29.762 -0.137 0.000 1.364 190 H HN 0.244 nan 8.280 nan 0.000 0.490 191 G N -0.129 108.603 108.800 -0.112 0.000 2.469 191 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 191 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 191 G C 1.924 176.735 174.900 -0.149 0.000 1.150 191 G CA 1.459 46.451 45.100 -0.180 0.000 0.763 191 G HN 0.677 nan 8.290 nan 0.000 0.561 192 A N 0.074 122.852 122.820 -0.070 0.000 1.929 192 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 192 A C 2.341 179.863 177.584 -0.104 0.000 1.176 192 A CA 1.585 53.584 52.037 -0.063 0.000 0.628 192 A CB -0.383 18.609 19.000 -0.013 0.000 0.816 192 A HN 0.415 nan 8.150 nan 0.000 0.444 193 L N 0.050 121.230 121.223 -0.073 0.000 1.976 193 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 193 L C 2.430 179.226 176.870 -0.122 0.000 1.071 193 L CA 2.113 56.910 54.840 -0.072 0.000 0.746 193 L CB -0.636 41.465 42.059 0.070 0.000 0.890 193 L HN 0.160 nan 8.230 nan 0.000 0.432 194 V N -0.348 119.462 119.914 -0.174 0.000 2.287 194 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 194 V C 2.605 178.624 176.094 -0.124 0.000 1.053 194 V CA 2.062 64.268 62.300 -0.157 0.000 1.027 194 V CB -0.609 31.066 31.823 -0.246 0.000 0.646 194 V HN 0.441 nan 8.190 nan 0.000 0.447 195 L N 0.759 121.903 121.223 -0.131 0.000 2.017 195 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 195 L C 2.773 179.584 176.870 -0.098 0.000 1.073 195 L CA 2.044 56.825 54.840 -0.099 0.000 0.745 195 L CB -0.679 41.327 42.059 -0.088 0.000 0.894 195 L HN 0.597 nan 8.230 nan 0.000 0.432 196 S N -0.314 115.313 115.700 -0.123 0.000 2.419 196 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 196 S C 2.025 176.552 174.600 -0.122 0.000 1.016 196 S CA 0.865 58.982 58.200 -0.137 0.000 0.974 196 S CB -0.319 62.752 63.200 -0.215 0.000 0.786 196 S HN 0.380 nan 8.310 nan 0.000 0.492 197 A N 1.805 124.557 122.820 -0.112 0.000 1.898 197 A HA 0.542 4.862 4.320 -0.000 0.000 0.214 197 A C 2.483 180.013 177.584 -0.090 0.000 1.183 197 A CA 1.214 53.195 52.037 -0.093 0.000 0.622 197 A CB -1.284 17.679 19.000 -0.061 0.000 0.824 197 A HN 0.809 nan 8.150 nan 0.000 0.444 198 A N -0.361 122.412 122.820 -0.078 0.000 2.014 198 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 198 A C 0.974 178.520 177.584 -0.063 0.000 1.163 198 A CA 0.821 52.818 52.037 -0.066 0.000 0.652 198 A CB -0.197 18.768 19.000 -0.058 0.000 0.808 198 A HN 0.499 nan 8.150 nan 0.000 0.449 199 N N 0.875 119.535 118.700 -0.066 0.000 2.918 199 N HA 0.254 4.994 4.740 -0.000 0.000 0.270 199 N C -2.860 172.614 175.510 -0.060 0.000 1.536 199 N CA -0.930 52.086 53.050 -0.057 0.000 0.877 199 N CB 1.055 39.512 38.487 -0.050 0.000 1.190 199 N HN 0.270 nan 8.380 nan 0.000 0.492 200 P HA 0.060 nan 4.420 nan 0.000 0.296 200 P C 0.225 177.499 177.300 -0.044 0.000 1.295 200 P CA -0.122 62.942 63.100 -0.060 0.000 0.754 200 P CB 0.975 32.634 31.700 -0.069 0.000 1.311 201 E N -0.512 119.667 120.200 -0.035 0.000 2.390 201 E HA 0.042 4.392 4.350 -0.000 0.000 0.261 201 E C 0.112 176.699 176.600 -0.022 0.000 1.076 201 E CA -0.449 55.937 56.400 -0.023 0.000 0.905 201 E CB 0.273 29.964 29.700 -0.014 0.000 0.984 201 E HN 0.149 nan 8.360 nan 0.000 0.427 202 K N 1.034 121.423 120.400 -0.017 0.000 2.440 202 K HA -0.083 4.237 4.320 -0.000 0.000 0.275 202 K C 0.665 177.257 176.600 -0.014 0.000 1.082 202 K CA 1.307 57.585 56.287 -0.015 0.000 1.135 202 K CB -0.339 32.154 32.500 -0.011 0.000 0.864 202 K HN 0.687 nan 8.250 nan 0.000 0.479 203 G N 2.738 111.528 108.800 -0.016 0.000 2.225 203 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 203 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 203 G C -0.073 174.817 174.900 -0.018 0.000 0.988 203 G CA 0.405 45.496 45.100 -0.015 0.000 0.625 203 G HN 0.568 nan 8.290 nan 0.000 0.527 204 K N 1.298 121.684 120.400 -0.022 0.000 2.126 204 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 204 K C 0.628 177.203 176.600 -0.041 0.000 1.007 204 K CA -0.243 56.027 56.287 -0.029 0.000 0.928 204 K CB 0.522 33.003 32.500 -0.031 0.000 1.013 204 K HN 0.465 nan 8.250 nan 0.000 0.473 205 E N 1.532 121.702 120.200 -0.049 0.000 2.343 205 E HA 0.097 4.447 4.350 -0.000 0.000 0.269 205 E C -0.236 176.309 176.600 -0.092 0.000 1.047 205 E CA -0.370 55.994 56.400 -0.059 0.000 0.874 205 E CB 0.709 30.377 29.700 -0.053 0.000 1.033 205 E HN 0.362 nan 8.360 nan 0.000 0.409 206 M N 2.438 121.989 119.600 -0.082 0.000 2.286 206 M HA -0.085 4.395 4.480 -0.000 0.000 0.365 206 M C 0.310 176.517 176.300 -0.155 0.000 1.443 206 M CA 0.543 55.784 55.300 -0.098 0.000 0.951 206 M CB 0.121 32.679 32.600 -0.071 0.000 1.961 206 M HN 0.315 nan 8.290 nan 0.000 0.468 207 R N 1.649 122.025 120.500 -0.206 0.000 2.738 207 R HA 0.307 4.647 4.340 -0.000 0.000 0.275 207 R C 0.144 176.314 176.300 -0.216 0.000 1.121 207 R CA -0.023 55.852 56.100 -0.376 0.000 1.207 207 R CB 0.413 30.520 30.300 -0.321 0.000 1.141 207 R HN 0.724 nan 8.270 nan 0.000 0.571 208 T N -2.200 112.241 114.554 -0.188 0.000 2.940 208 T HA 0.413 4.763 4.350 -0.000 0.000 0.288 208 T C -1.948 172.817 174.700 0.110 0.000 1.033 208 T CA -1.975 60.148 62.100 0.039 0.000 1.033 208 T CB 1.801 70.763 68.868 0.156 0.000 1.079 208 T HN 0.287 nan 8.240 nan 0.000 0.496 209 P HA -0.048 nan 4.420 nan 0.000 0.219 209 P C 0.610 177.969 177.300 0.099 0.000 1.146 209 P CA 0.998 64.142 63.100 0.073 0.000 0.808 209 P CB -0.011 31.718 31.700 0.048 0.000 0.779 210 D N -1.441 119.030 120.400 0.118 0.000 2.144 210 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 210 D C 1.866 178.221 176.300 0.092 0.000 0.978 210 D CA 1.223 55.276 54.000 0.090 0.000 0.833 210 D CB -0.934 39.912 40.800 0.076 0.000 0.961 210 D HN 0.297 nan 8.370 nan 0.000 0.470 211 H N 0.176 119.274 119.070 0.048 0.000 2.387 211 H HA 0.078 4.634 4.556 -0.000 0.000 0.299 211 H C 2.004 177.402 175.328 0.118 0.000 1.090 211 H CA 1.464 57.553 56.048 0.068 0.000 1.332 211 H CB -0.199 29.589 29.762 0.044 0.000 1.386 211 H HN 0.123 nan 8.280 nan 0.000 0.516 212 A N 0.703 123.663 122.820 0.232 0.000 1.858 212 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 212 A C 2.555 180.297 177.584 0.263 0.000 1.190 212 A CA 1.685 53.851 52.037 0.216 0.000 0.617 212 A CB -1.202 17.878 19.000 0.133 0.000 0.827 212 A HN 0.469 nan 8.150 nan 0.000 0.443 213 A N -1.053 121.861 122.820 0.156 0.000 1.940 213 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 213 A C 2.288 179.942 177.584 0.117 0.000 1.176 213 A CA 2.417 54.513 52.037 0.098 0.000 0.631 213 A CB -1.194 17.826 19.000 0.033 0.000 0.814 213 A HN 0.460 nan 8.150 nan 0.000 0.446 214 T N -1.111 113.510 114.554 0.112 0.000 2.770 214 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 214 T C 1.599 176.361 174.700 0.103 0.000 1.039 214 T CA 1.267 63.407 62.100 0.067 0.000 1.142 214 T CB -0.402 68.466 68.868 0.001 0.000 0.868 214 T HN 0.491 nan 8.240 nan 0.000 0.435 215 F N 0.932 120.908 119.950 0.045 0.000 2.154 215 F HA -0.117 4.410 4.527 -0.000 0.000 0.301 215 F C 1.657 177.416 175.800 -0.068 0.000 1.087 215 F CA 1.196 59.196 58.000 -0.000 0.000 1.274 215 F CB -0.389 38.629 39.000 0.030 0.000 1.009 215 F HN 0.099 nan 8.300 nan 0.000 0.485 216 F N 0.168 120.155 119.950 0.062 0.000 2.270 216 F HA 0.086 4.613 4.527 0.000 0.000 0.295 216 F C 2.501 178.243 175.800 -0.096 0.000 1.087 216 F CA 0.982 58.961 58.000 -0.034 0.000 1.365 216 F CB -0.414 38.631 39.000 0.074 0.000 1.056 216 F HN -0.281 nan 8.300 nan 0.000 0.506 217 R N 0.096 120.653 120.500 0.094 0.000 2.120 217 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 217 R C 1.616 177.894 176.300 -0.035 0.000 1.123 217 R CA 1.630 57.755 56.100 0.041 0.000 0.975 217 R CB -0.355 29.960 30.300 0.025 0.000 0.866 217 R HN 0.171 nan 8.270 nan 0.000 0.446 218 D N 0.121 120.448 120.400 -0.121 0.000 2.144 218 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 218 D C 1.656 177.810 176.300 -0.242 0.000 0.978 218 D CA 0.740 54.636 54.000 -0.174 0.000 0.833 218 D CB -0.011 40.658 40.800 -0.218 0.000 0.961 218 D HN 0.025 nan 8.370 nan 0.000 0.470 219 L N 0.179 121.164 121.223 -0.396 0.000 2.007 219 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 219 L C 1.910 178.660 176.870 -0.200 0.000 1.073 219 L CA 1.434 56.012 54.840 -0.436 0.000 0.744 219 L CB -0.178 41.401 42.059 -0.801 0.000 0.898 219 L HN 0.093 nan 8.230 nan 0.000 0.435 220 V N -4.332 115.533 119.914 -0.081 0.000 3.398 220 V HA 0.583 4.703 4.120 -0.000 0.000 0.298 220 V C 0.965 177.117 176.094 0.096 0.000 1.496 220 V CA 0.239 62.562 62.300 0.039 0.000 1.044 220 V CB -0.109 31.793 31.823 0.132 0.000 0.880 220 V HN 0.572 nan 8.190 nan 0.000 0.443 221 G N -0.025 108.826 108.800 0.085 0.000 2.149 221 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.235 221 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.235 221 G C -0.433 174.605 174.900 0.230 0.000 1.018 221 G CA 0.616 45.781 45.100 0.108 0.000 0.728 221 G HN 1.644 nan 8.290 nan 0.000 0.508 222 Y N -0.656 119.696 120.300 0.086 0.000 2.573 222 Y HA 0.566 5.116 4.550 -0.000 0.000 0.328 222 Y C -1.045 174.932 175.900 0.128 0.000 1.170 222 Y CA -0.530 57.621 58.100 0.085 0.000 1.078 222 Y CB 1.340 39.836 38.460 0.060 0.000 1.341 222 Y HN 0.755 nan 8.280 nan 0.000 0.459 223 S N 6.298 121.385 115.700 -1.022 0.000 2.672 223 S HA 0.399 4.869 4.470 -0.000 0.000 0.291 223 S C 0.076 174.029 174.600 -1.078 0.000 1.145 223 S CA -0.550 57.195 58.200 -0.758 0.000 1.013 223 S CB 1.014 64.046 63.200 -0.279 0.000 1.017 223 S HN 0.869 nan 8.310 nan 0.000 0.487 224 I N 4.670 124.825 120.570 -0.692 0.000 2.353 224 I HA 0.294 4.464 4.170 -0.000 0.000 0.248 224 I C 1.014 177.036 176.117 -0.157 0.000 1.119 224 I CA 1.702 62.842 61.300 -0.267 0.000 1.417 224 I CB -0.195 37.783 38.000 -0.038 0.000 1.078 224 I HN 1.036 nan 8.210 nan 0.000 0.421 225 G N -0.664 108.037 108.800 -0.165 0.000 2.612 225 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.686 225 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.686 225 G C 0.432 175.314 174.900 -0.031 0.000 1.274 225 G CA -0.064 44.989 45.100 -0.078 0.000 0.849 225 G HN 0.313 nan 8.290 nan 0.000 0.595 226 T N -1.438 113.129 114.554 0.021 0.000 2.708 226 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 226 T C 2.450 177.250 174.700 0.166 0.000 1.037 226 T CA 2.256 64.422 62.100 0.110 0.000 1.146 226 T CB -0.158 68.759 68.868 0.081 0.000 0.865 226 T HN 1.235 nan 8.240 nan 0.000 0.435 227 L N 1.833 123.091 121.223 0.058 0.000 2.291 227 L HA 0.366 4.706 4.340 -0.000 0.000 0.214 227 L C 2.452 179.341 176.870 0.033 0.000 1.120 227 L CA 1.295 56.154 54.840 0.031 0.000 0.799 227 L CB -1.108 40.944 42.059 -0.012 0.000 0.925 227 L HN 0.439 nan 8.230 nan 0.000 0.446 228 G N -0.404 108.402 108.800 0.010 0.000 2.454 228 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.214 228 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.214 228 G C 1.505 176.366 174.900 -0.067 0.000 1.217 228 G CA 0.686 45.776 45.100 -0.017 0.000 0.799 228 G HN 0.330 nan 8.290 nan 0.000 0.538 229 I N 0.824 121.305 120.570 -0.148 0.000 2.502 229 I HA -0.141 4.029 4.170 -0.000 0.000 0.258 229 I C 2.283 178.152 176.117 -0.414 0.000 1.172 229 I CA 1.214 62.334 61.300 -0.300 0.000 1.430 229 I CB -0.399 37.338 38.000 -0.438 0.000 1.086 229 I HN 0.303 nan 8.210 nan 0.000 0.440 230 H N -0.818 118.119 119.070 -0.221 0.000 2.448 230 H HA 0.123 4.679 4.556 0.000 0.000 0.292 230 H C 2.309 177.556 175.328 -0.134 0.000 1.035 230 H CA 0.985 56.909 56.048 -0.207 0.000 1.349 230 H CB 0.037 29.689 29.762 -0.184 0.000 1.425 230 H HN 0.205 nan 8.280 nan 0.000 0.539 231 R N -0.159 120.338 120.500 -0.006 0.000 2.090 231 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 231 R C 1.860 178.138 176.300 -0.038 0.000 1.110 231 R CA 0.699 56.787 56.100 -0.019 0.000 0.973 231 R CB -0.185 30.107 30.300 -0.013 0.000 0.869 231 R HN 0.155 nan 8.270 nan 0.000 0.440 232 L N 0.420 121.610 121.223 -0.054 0.000 1.970 232 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 232 L C 2.193 179.027 176.870 -0.059 0.000 1.071 232 L CA 2.294 57.105 54.840 -0.050 0.000 0.751 232 L CB -1.191 40.831 42.059 -0.063 0.000 0.889 232 L HN 0.206 nan 8.230 nan 0.000 0.432 233 G N -0.435 108.308 108.800 -0.095 0.000 2.491 233 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 233 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 233 G C 1.608 176.469 174.900 -0.065 0.000 1.180 233 G CA 1.162 46.212 45.100 -0.084 0.000 0.774 233 G HN 0.422 nan 8.290 nan 0.000 0.562 234 L N -0.111 121.076 121.223 -0.058 0.000 2.079 234 L HA 0.072 4.412 4.340 -0.000 0.000 0.210 234 L C 2.578 179.383 176.870 -0.109 0.000 1.081 234 L CA 1.526 56.330 54.840 -0.060 0.000 0.752 234 L CB -0.528 41.516 42.059 -0.024 0.000 0.896 234 L HN 0.214 nan 8.230 nan 0.000 0.433 235 L N -1.427 119.737 121.223 -0.099 0.000 2.044 235 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 235 L C 2.336 179.091 176.870 -0.191 0.000 1.075 235 L CA 1.477 56.235 54.840 -0.136 0.000 0.747 235 L CB -0.349 41.660 42.059 -0.083 0.000 0.903 235 L HN 0.226 nan 8.230 nan 0.000 0.435 236 L N -1.588 119.570 121.223 -0.109 0.000 2.017 236 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 236 L C 2.524 179.284 176.870 -0.183 0.000 1.073 236 L CA 1.481 56.282 54.840 -0.065 0.000 0.745 236 L CB -0.744 41.353 42.059 0.063 0.000 0.894 236 L HN 0.220 nan 8.230 nan 0.000 0.432 237 S N 0.031 115.629 115.700 -0.171 0.000 2.348 237 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 237 S C 1.977 176.446 174.600 -0.218 0.000 1.033 237 S CA 1.136 59.212 58.200 -0.207 0.000 1.010 237 S CB -0.322 62.806 63.200 -0.119 0.000 0.891 237 S HN 0.275 nan 8.310 nan 0.000 0.442 238 L N 1.124 122.199 121.223 -0.246 0.000 2.083 238 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 238 L C 2.523 179.293 176.870 -0.167 0.000 1.083 238 L CA 1.070 55.707 54.840 -0.338 0.000 0.752 238 L CB -0.716 40.969 42.059 -0.622 0.000 0.899 238 L HN 0.304 nan 8.230 nan 0.000 0.433 239 S N -0.174 115.352 115.700 -0.290 0.000 2.357 239 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 239 S C 2.208 176.734 174.600 -0.123 0.000 1.031 239 S CA 1.040 59.016 58.200 -0.373 0.000 0.982 239 S CB -0.169 62.386 63.200 -1.074 0.000 0.853 239 S HN 0.485 nan 8.310 nan 0.000 0.458 240 A N 1.186 123.881 122.820 -0.208 0.000 1.873 240 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 240 A C 2.325 179.966 177.584 0.095 0.000 1.193 240 A CA 1.851 53.800 52.037 -0.146 0.000 0.629 240 A CB -1.060 17.320 19.000 -1.034 0.000 0.826 240 A HN 0.349 nan 8.150 nan 0.000 0.447 241 V N -1.427 118.520 119.914 0.056 0.000 2.515 241 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 241 V C 2.222 178.455 176.094 0.231 0.000 1.058 241 V CA 1.864 64.304 62.300 0.233 0.000 1.064 241 V CB -0.799 31.162 31.823 0.229 0.000 0.675 241 V HN 0.647 nan 8.190 nan 0.000 0.461 242 F N 0.146 120.148 119.950 0.087 0.000 2.146 242 F HA -0.154 4.373 4.527 0.000 0.000 0.298 242 F C 1.919 177.622 175.800 -0.161 0.000 1.096 242 F CA 1.696 59.663 58.000 -0.055 0.000 1.275 242 F CB -0.284 38.611 39.000 -0.175 0.000 1.008 242 F HN 0.162 nan 8.300 nan 0.000 0.480 243 F N 0.046 120.073 119.950 0.129 0.000 2.367 243 F HA -0.064 4.463 4.527 0.000 0.000 0.298 243 F C 2.628 178.425 175.800 -0.006 0.000 1.094 243 F CA 1.215 59.242 58.000 0.045 0.000 1.409 243 F CB -0.997 38.140 39.000 0.227 0.000 1.064 243 F HN -0.115 nan 8.300 nan 0.000 0.528 244 S N -0.040 115.798 115.700 0.229 0.000 2.368 244 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 244 S C 2.411 177.070 174.600 0.097 0.000 1.030 244 S CA 1.092 59.407 58.200 0.193 0.000 0.999 244 S CB -0.637 62.724 63.200 0.267 0.000 0.844 244 S HN 0.362 nan 8.310 nan 0.000 0.459 245 A N 1.351 124.169 122.820 -0.003 0.000 1.877 245 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 245 A C 2.126 179.652 177.584 -0.097 0.000 1.186 245 A CA 1.480 53.486 52.037 -0.051 0.000 0.620 245 A CB -0.841 18.065 19.000 -0.156 0.000 0.822 245 A HN 0.417 nan 8.150 nan 0.000 0.443 246 L N 0.658 121.729 121.223 -0.254 0.000 2.012 246 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 246 L C 2.782 179.616 176.870 -0.059 0.000 1.073 246 L CA 2.571 57.276 54.840 -0.225 0.000 0.748 246 L CB -0.837 41.033 42.059 -0.315 0.000 0.891 246 L HN 0.692 nan 8.230 nan 0.000 0.431 247 C N -1.455 117.841 119.300 -0.006 0.000 2.419 247 C HA -0.106 4.354 4.460 -0.000 0.000 0.281 247 C C 2.438 177.480 174.990 0.087 0.000 1.336 247 C CA 0.519 59.523 59.018 -0.023 0.000 1.770 247 C CB -0.915 26.832 27.740 0.011 0.000 1.929 247 C HN 0.591 nan 8.230 nan 0.000 0.509 248 M N 0.373 120.060 119.600 0.146 0.000 2.299 248 M HA 0.190 4.670 4.480 -0.000 0.000 0.264 248 M C 2.091 178.486 176.300 0.159 0.000 1.095 248 M CA 0.898 56.324 55.300 0.209 0.000 1.165 248 M CB -1.333 31.402 32.600 0.226 0.000 1.349 248 M HN 0.427 nan 8.290 nan 0.000 0.446 249 I N 1.753 122.387 120.570 0.108 0.000 2.423 249 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 249 I C 2.057 178.227 176.117 0.087 0.000 1.151 249 I CA 1.192 62.548 61.300 0.095 0.000 1.421 249 I CB -0.334 37.692 38.000 0.042 0.000 1.079 249 I HN 0.334 nan 8.210 nan 0.000 0.431 250 I N -3.608 117.014 120.570 0.088 0.000 3.030 250 I HA 0.050 4.220 4.170 -0.000 0.000 0.270 250 I C 0.795 177.028 176.117 0.193 0.000 1.211 250 I CA 0.251 61.623 61.300 0.121 0.000 1.479 250 I CB -1.043 37.018 38.000 0.102 0.000 1.105 250 I HN -0.071 nan 8.210 nan 0.000 0.447 251 T N 2.515 117.187 114.554 0.196 0.000 2.737 251 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 251 T C 1.005 175.726 174.700 0.035 0.000 0.922 251 T CA 0.859 63.053 62.100 0.156 0.000 1.079 251 T CB 0.886 69.879 68.868 0.207 0.000 0.892 251 T HN 0.734 nan 8.240 nan 0.000 0.514 252 G N 3.131 111.951 108.800 0.033 0.000 2.195 252 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.246 252 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.246 252 G C 0.944 175.910 174.900 0.110 0.000 0.984 252 G CA 0.967 46.140 45.100 0.122 0.000 0.633 252 G HN 0.859 nan 8.290 nan 0.000 0.525 253 T N -1.328 113.306 114.554 0.132 0.000 3.205 253 T HA 0.408 4.758 4.350 -0.000 0.000 0.238 253 T C 2.392 177.199 174.700 0.178 0.000 0.974 253 T CA 1.271 63.441 62.100 0.118 0.000 1.246 253 T CB -0.290 68.629 68.868 0.086 0.000 1.007 253 T HN 1.080 nan 8.240 nan 0.000 0.414 254 I N -3.548 117.120 120.570 0.163 0.000 4.057 254 I HA 0.484 4.654 4.170 -0.000 0.000 0.334 254 I C 0.151 176.347 176.117 0.132 0.000 1.308 254 I CA -0.773 60.614 61.300 0.146 0.000 1.125 254 I CB 0.630 38.703 38.000 0.122 0.000 1.034 254 I HN 0.290 nan 8.210 nan 0.000 0.401 255 W N 2.718 123.942 121.300 -0.128 0.000 2.884 255 W HA 0.317 4.977 4.660 -0.000 0.000 0.336 255 W C -1.484 174.881 176.519 -0.258 0.000 1.038 255 W CA -0.892 56.214 57.345 -0.398 0.000 1.247 255 W CB 1.922 31.015 29.460 -0.611 0.000 1.351 255 W HN 0.152 nan 8.180 nan 0.000 0.446 256 F N 1.388 120.986 119.950 -0.587 0.000 2.729 256 F HA 0.371 4.898 4.527 -0.000 0.000 0.315 256 F C 0.375 175.957 175.800 -0.363 0.000 1.102 256 F CA -0.520 57.327 58.000 -0.254 0.000 1.204 256 F CB -0.210 38.703 39.000 -0.146 0.000 1.052 256 F HN -0.172 nan 8.300 nan 0.000 0.551 257 D N 0.308 120.084 120.400 -1.041 0.000 2.567 257 D HA 0.183 4.823 4.640 -0.000 0.000 0.275 257 D C 0.013 176.244 176.300 -0.116 0.000 1.195 257 D CA -0.344 53.292 54.000 -0.605 0.000 1.087 257 D CB 0.409 40.646 40.800 -0.938 0.000 1.165 257 D HN 0.029 nan 8.370 nan 0.000 0.609 258 Q N -0.089 119.763 119.800 0.087 0.000 2.304 258 Q HA 0.031 4.371 4.340 -0.000 0.000 0.260 258 Q C 0.749 177.051 176.000 0.503 0.000 0.965 258 Q CA 0.003 55.979 55.803 0.289 0.000 0.898 258 Q CB 0.980 29.845 28.738 0.211 0.000 1.196 258 Q HN 0.558 nan 8.270 nan 0.000 0.402 259 W N 1.856 123.488 121.300 0.553 0.000 2.363 259 W HA -0.185 4.475 4.660 0.000 0.000 0.296 259 W C 2.059 178.809 176.519 0.386 0.000 1.212 259 W CA 0.856 58.414 57.345 0.356 0.000 1.260 259 W CB 0.060 29.600 29.460 0.133 0.000 1.131 259 W HN 0.562 nan 8.180 nan 0.000 0.530 260 V N 0.603 120.796 119.914 0.465 0.000 2.469 260 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 260 V C 1.594 177.936 176.094 0.415 0.000 1.064 260 V CA 2.458 64.823 62.300 0.109 0.000 1.066 260 V CB -0.453 31.082 31.823 -0.480 0.000 0.667 260 V HN 0.046 nan 8.190 nan 0.000 0.461 261 D N -1.298 119.347 120.400 0.407 0.000 2.269 261 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 261 D C 1.559 178.120 176.300 0.437 0.000 0.963 261 D CA 1.184 55.407 54.000 0.372 0.000 0.864 261 D CB -0.261 40.739 40.800 0.335 0.000 0.936 261 D HN 0.820 nan 8.370 nan 0.000 0.505 262 W N 0.112 121.540 121.300 0.212 0.000 2.421 262 W HA -0.169 4.491 4.660 -0.000 0.000 0.270 262 W C 1.131 177.678 176.519 0.045 0.000 1.233 262 W CA 0.724 57.977 57.345 -0.154 0.000 1.226 262 W CB -0.447 28.498 29.460 -0.859 0.000 1.121 262 W HN -0.040 nan 8.180 nan 0.000 0.579 263 W N 0.456 121.944 121.300 0.313 0.000 2.800 263 W HA -0.008 4.652 4.660 -0.000 0.000 0.249 263 W C 2.297 178.747 176.519 -0.114 0.000 1.294 263 W CA 0.799 58.192 57.345 0.079 0.000 1.402 263 W CB -0.677 28.905 29.460 0.204 0.000 1.126 263 W HN -0.038 nan 8.180 nan 0.000 0.652 264 Q N 0.292 120.172 119.800 0.134 0.000 2.291 264 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 264 Q C 2.169 178.162 176.000 -0.012 0.000 0.976 264 Q CA 1.598 57.441 55.803 0.066 0.000 0.875 264 Q CB -0.669 28.127 28.738 0.096 0.000 0.927 264 Q HN 0.638 nan 8.270 nan 0.000 0.450 265 W N 0.090 121.290 121.300 -0.167 0.000 2.333 265 W HA -0.245 4.415 4.660 0.000 0.000 0.316 265 W C 1.590 178.064 176.519 -0.074 0.000 1.215 265 W CA 0.567 57.783 57.345 -0.214 0.000 1.278 265 W CB -1.413 27.769 29.460 -0.462 0.000 1.154 265 W HN 0.298 nan 8.180 nan 0.000 0.486 266 W N 2.156 122.617 121.300 -1.400 0.000 2.329 266 W HA -0.244 4.416 4.660 -0.000 0.000 0.324 266 W C 2.380 178.637 176.519 -0.438 0.000 1.222 266 W CA 2.614 59.172 57.345 -1.311 0.000 1.270 266 W CB -0.990 27.752 29.460 -1.196 0.000 1.167 266 W HN -0.170 nan 8.180 nan 0.000 0.467 267 V N 2.454 122.238 119.914 -0.216 0.000 2.720 267 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 267 V C 1.601 177.609 176.094 -0.143 0.000 1.082 267 V CA 1.688 63.857 62.300 -0.217 0.000 1.101 267 V CB -0.506 31.282 31.823 -0.059 0.000 0.693 267 V HN 0.034 nan 8.190 nan 0.000 0.479 268 K N 0.384 120.707 120.400 -0.128 0.000 2.576 268 K HA 0.326 4.646 4.320 -0.000 0.000 0.209 268 K C -0.012 176.472 176.600 -0.193 0.000 1.049 268 K CA -0.174 56.056 56.287 -0.095 0.000 1.140 268 K CB 0.199 32.669 32.500 -0.050 0.000 0.871 268 K HN 0.395 nan 8.250 nan 0.000 0.479 269 L N 2.778 123.791 121.223 -0.350 0.000 2.455 269 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 269 L C -1.087 175.265 176.870 -0.864 0.000 1.174 269 L CA -1.332 52.992 54.840 -0.861 0.000 0.869 269 L CB 0.432 41.488 42.059 -1.672 0.000 1.130 269 L HN -0.095 nan 8.230 nan 0.000 0.474 270 P HA -0.172 nan 4.420 nan 0.000 0.221 270 P C 0.977 178.155 177.300 -0.203 0.000 1.145 270 P CA 1.255 64.179 63.100 -0.294 0.000 0.795 270 P CB -0.024 31.611 31.700 -0.109 0.000 0.775 271 W N -1.024 120.039 121.300 -0.394 0.000 2.595 271 W HA 0.041 4.700 4.660 -0.000 0.000 0.257 271 W C 0.793 177.173 176.519 -0.231 0.000 1.267 271 W CA 0.278 57.391 57.345 -0.386 0.000 1.300 271 W CB -1.900 27.201 29.460 -0.598 0.000 1.120 271 W HN 0.289 nan 8.180 nan 0.000 0.618 272 W N -2.075 119.183 121.300 -0.071 0.000 1.807 272 W HA 0.677 5.337 4.660 -0.000 0.000 0.251 272 W C 1.571 178.004 176.519 -0.143 0.000 0.848 272 W CA -0.930 56.362 57.345 -0.088 0.000 1.157 272 W CB -1.243 28.150 29.460 -0.112 0.000 0.992 272 W HN -0.173 nan 8.180 nan 0.000 0.506 273 A N 2.188 125.114 122.820 0.176 0.000 1.917 273 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 273 A C 1.544 179.152 177.584 0.040 0.000 1.182 273 A CA 2.434 54.513 52.037 0.071 0.000 0.633 273 A CB -0.914 18.068 19.000 -0.031 0.000 0.819 273 A HN 0.477 nan 8.150 nan 0.000 0.448 274 N N -1.135 117.590 118.700 0.041 0.000 2.236 274 N HA 0.281 5.021 4.740 -0.000 0.000 0.196 274 N C -0.295 175.238 175.510 0.037 0.000 1.114 274 N CA -0.205 52.862 53.050 0.028 0.000 0.859 274 N CB 0.310 38.809 38.487 0.020 0.000 0.982 274 N HN 0.442 nan 8.380 nan 0.000 0.493 275 I N 2.792 123.398 120.570 0.061 0.000 2.587 275 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 275 I C -1.815 174.319 176.117 0.029 0.000 1.134 275 I CA -1.587 59.747 61.300 0.056 0.000 1.410 275 I CB 0.199 38.254 38.000 0.092 0.000 1.392 275 I HN -0.083 nan 8.210 nan 0.000 0.545 276 P HA 0.344 nan 4.420 nan 0.000 0.274 276 P C 0.175 177.477 177.300 0.003 0.000 1.246 276 P CA 0.184 63.289 63.100 0.009 0.000 0.795 276 P CB 0.712 32.418 31.700 0.010 0.000 1.006 277 G N -0.943 107.855 108.800 -0.004 0.000 2.757 277 G HA2 0.379 4.339 3.960 -0.000 0.000 0.638 277 G HA3 0.379 4.339 3.960 -0.000 0.000 0.638 277 G C 0.036 174.924 174.900 -0.019 0.000 1.344 277 G CA -0.014 45.081 45.100 -0.008 0.000 0.855 277 G HN 1.144 nan 8.290 nan 0.000 0.537 278 G N -1.512 107.275 108.800 -0.022 0.000 2.488 278 G HA2 0.050 4.010 3.960 -0.000 0.000 0.237 278 G HA3 0.050 4.010 3.960 -0.000 0.000 0.237 278 G C 0.880 175.763 174.900 -0.029 0.000 1.209 278 G CA 0.683 45.763 45.100 -0.033 0.000 0.929 278 G HN 1.640 nan 8.290 nan 0.000 0.578 279 I N 0.913 121.461 120.570 -0.036 0.000 3.172 279 I HA 0.135 4.305 4.170 -0.000 0.000 0.278 279 I C 1.584 177.687 176.117 -0.024 0.000 1.174 279 I CA 0.855 62.139 61.300 -0.027 0.000 1.445 279 I CB -0.631 37.352 38.000 -0.029 0.000 1.175 279 I HN 0.419 nan 8.210 nan 0.000 0.447 280 N N 1.401 120.081 118.700 -0.034 0.000 2.279 280 N HA 0.237 4.977 4.740 -0.000 0.000 0.226 280 N C 0.502 175.997 175.510 -0.025 0.000 1.126 280 N CA 0.176 53.209 53.050 -0.028 0.000 0.846 280 N CB 1.395 39.859 38.487 -0.039 0.000 1.050 280 N HN 0.281 nan 8.380 nan 0.000 0.502 281 G N 0.000 108.787 108.800 -0.022 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925