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 3dsy_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 HQDTFFRDLV 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 0.000 177.531 177.584 -0.088 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 L N 1.974 123.130 121.223 -0.112 0.000 2.331 2 L HA 0.556 4.896 4.340 0.000 0.000 0.275 2 L C -0.332 176.418 176.870 -0.201 0.000 1.022 2 L CA -0.723 54.016 54.840 -0.169 0.000 0.812 2 L CB 1.509 43.468 42.059 -0.167 0.000 1.257 2 L HN 0.353 nan 8.230 nan 0.000 0.435 3 L N 1.144 122.182 121.223 -0.308 0.000 2.467 3 L HA 0.009 4.349 4.340 0.000 0.000 0.270 3 L C 1.693 178.315 176.870 -0.414 0.000 1.205 3 L CA 0.030 54.604 54.840 -0.444 0.000 0.828 3 L CB 1.313 42.874 42.059 -0.830 0.000 1.101 3 L HN 0.883 nan 8.230 nan 0.000 0.479 4 S N 1.446 116.970 115.700 -0.294 0.000 2.462 4 S HA -0.220 4.250 4.470 0.000 0.000 0.243 4 S C 0.906 175.499 174.600 -0.011 0.000 1.003 4 S CA 1.356 59.498 58.200 -0.097 0.000 0.970 4 S CB -0.518 62.700 63.200 0.031 0.000 0.762 4 S HN 0.649 nan 8.310 nan 0.000 0.510 5 F N -0.563 119.404 119.950 0.028 0.000 2.735 5 F HA 0.630 5.157 4.527 -0.000 0.000 0.308 5 F C 1.297 177.186 175.800 0.149 0.000 1.112 5 F CA -1.042 56.999 58.000 0.068 0.000 1.235 5 F CB -0.202 38.862 39.000 0.106 0.000 1.027 5 F HN 0.143 nan 8.300 nan 0.000 0.528 6 E N 1.303 121.467 120.200 -0.061 0.000 2.170 6 E HA -0.092 4.258 4.350 0.000 0.000 0.191 6 E C 2.343 178.984 176.600 0.068 0.000 0.981 6 E CA 0.508 56.925 56.400 0.027 0.000 0.830 6 E CB 0.062 29.635 29.700 -0.211 0.000 0.775 6 E HN 0.461 nan 8.360 nan 0.000 0.470 7 R N 1.292 121.772 120.500 -0.033 0.000 2.091 7 R HA -0.190 4.150 4.340 0.000 0.000 0.238 7 R C 2.267 178.518 176.300 -0.082 0.000 1.136 7 R CA 2.162 58.216 56.100 -0.078 0.000 0.959 7 R CB -0.214 30.042 30.300 -0.072 0.000 0.856 7 R HN 0.066 nan 8.270 nan 0.000 0.437 8 K N -1.157 119.164 120.400 -0.132 0.000 2.442 8 K HA -0.154 4.166 4.320 0.000 0.000 0.198 8 K C 0.849 177.273 176.600 -0.293 0.000 1.042 8 K CA 1.298 57.445 56.287 -0.233 0.000 0.958 8 K CB -0.049 32.262 32.500 -0.315 0.000 0.766 8 K HN 0.295 nan 8.250 nan 0.000 0.474 9 Y N 1.243 121.541 120.300 -0.003 0.000 2.503 9 Y HA 0.199 4.749 4.550 0.000 0.000 0.278 9 Y C 0.794 176.700 175.900 0.010 0.000 1.111 9 Y CA -0.139 57.970 58.100 0.015 0.000 1.270 9 Y CB 0.395 38.873 38.460 0.031 0.000 1.063 9 Y HN -0.131 nan 8.280 nan 0.000 0.548 10 R N 1.931 122.463 120.500 0.052 0.000 4.556 10 R HA 0.170 4.510 4.340 0.000 0.000 0.197 10 R C -0.452 175.918 176.300 0.116 0.000 1.791 10 R CA -0.137 55.925 56.100 -0.062 0.000 1.526 10 R CB -0.634 29.415 30.300 -0.417 0.000 1.410 10 R HN 0.047 nan 8.270 nan 0.000 0.826 11 V N -1.312 118.724 119.914 0.202 0.000 2.834 11 V HA 0.574 4.694 4.120 0.000 0.000 0.313 11 V C -2.215 174.032 176.094 0.255 0.000 1.060 11 V CA -2.822 59.589 62.300 0.184 0.000 0.989 11 V CB 1.298 33.194 31.823 0.122 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 0.272 177.662 177.300 0.151 0.000 1.223 12 P CA 1.217 64.433 63.100 0.195 0.000 0.784 12 P CB 0.681 32.470 31.700 0.148 0.000 0.923 13 G N -0.146 108.739 108.800 0.141 0.000 2.555 13 G HA2 0.387 4.347 3.960 0.000 0.000 0.686 13 G HA3 0.387 4.347 3.960 0.000 0.000 0.686 13 G C 0.212 175.168 174.900 0.093 0.000 1.275 13 G CA 0.239 45.405 45.100 0.109 0.000 0.871 13 G HN 1.066 nan 8.290 nan 0.000 0.603 14 G N -2.005 106.846 108.800 0.085 0.000 2.195 14 G HA2 0.176 4.136 3.960 0.000 0.000 0.224 14 G HA3 0.176 4.136 3.960 0.000 0.000 0.224 14 G C 0.991 175.947 174.900 0.093 0.000 0.990 14 G CA 1.169 46.313 45.100 0.074 0.000 0.639 14 G HN 2.728 nan 8.290 nan 0.000 0.514 15 T N -0.101 114.527 114.554 0.122 0.000 2.930 15 T HA 0.581 4.931 4.350 0.000 0.000 0.306 15 T C 1.662 176.453 174.700 0.152 0.000 1.045 15 T CA 0.177 62.380 62.100 0.171 0.000 1.134 15 T CB 1.723 70.705 68.868 0.191 0.000 0.961 15 T HN 0.212 nan 8.240 nan 0.000 0.545 16 L N 1.895 123.240 121.223 0.202 0.000 2.127 16 L HA 0.208 4.548 4.340 0.000 0.000 0.203 16 L C 0.455 177.417 176.870 0.153 0.000 1.080 16 L CA 0.423 55.375 54.840 0.187 0.000 0.768 16 L CB 0.224 42.444 42.059 0.270 0.000 0.924 16 L HN 0.491 nan 8.230 nan 0.000 0.444 17 V N -0.555 119.455 119.914 0.159 0.000 2.531 17 V HA 0.579 4.699 4.120 0.000 0.000 0.301 17 V C 0.491 176.545 176.094 -0.066 0.000 1.034 17 V CA -0.067 62.187 62.300 -0.077 0.000 0.865 17 V CB 1.259 32.831 31.823 -0.418 0.000 0.995 17 V HN 0.419 nan 8.190 nan 0.000 0.424 18 G N 3.525 112.285 108.800 -0.066 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 0.978 175.919 174.900 0.069 0.000 0.990 18 G CA 0.435 45.547 45.100 0.020 0.000 0.671 18 G HN 2.119 nan 8.290 nan 0.000 0.521 19 G N 1.134 109.969 108.800 0.059 0.000 2.634 19 G HA2 -0.325 3.635 3.960 0.000 0.000 0.309 19 G HA3 -0.325 3.635 3.960 0.000 0.000 0.309 19 G C 1.122 176.069 174.900 0.078 0.000 1.265 19 G CA 1.214 46.349 45.100 0.059 0.000 0.998 19 G HN 1.875 nan 8.290 nan 0.000 0.551 20 N N 1.245 119.974 118.700 0.048 0.000 2.398 20 N HA 0.115 4.855 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 0.951 54.040 53.050 0.065 0.000 0.866 20 N CB 0.270 38.791 38.487 0.057 0.000 0.970 20 N HN 0.625 nan 8.380 nan 0.000 0.462 21 L N -0.104 121.075 121.223 -0.075 0.000 1.956 21 L HA -0.128 4.212 4.340 0.000 0.000 0.216 21 L C 0.967 177.600 176.870 -0.396 0.000 1.073 21 L CA 1.817 56.444 54.840 -0.356 0.000 0.762 21 L CB -0.212 41.452 42.059 -0.658 0.000 0.889 21 L HN 0.037 nan 8.230 nan 0.000 0.433 22 F N -1.657 118.359 119.950 0.110 0.000 2.641 22 F HA 0.137 4.664 4.527 0.000 0.000 0.302 22 F C 0.463 175.928 175.800 -0.558 0.000 1.098 22 F CA -0.740 57.170 58.000 -0.150 0.000 1.318 22 F CB -0.300 38.555 39.000 -0.242 0.000 1.035 22 F HN -0.017 nan 8.300 nan 0.000 0.551 23 D N 2.367 122.766 120.400 -0.002 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 0.059 0.000 1.212 23 D CA 0.393 54.390 54.000 -0.004 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 -0.254 119.513 119.950 -0.305 0.000 2.858 24 F HA 0.575 5.102 4.527 -0.000 0.000 0.319 24 F C -1.389 174.194 175.800 -0.362 0.000 1.166 24 F CA -1.578 56.334 58.000 -0.147 0.000 0.899 24 F CB 0.804 39.832 39.000 0.046 0.000 1.332 24 F HN -0.102 nan 8.300 nan 0.000 0.461 25 W N 0.417 121.914 121.300 0.328 0.000 2.762 25 W HA 0.762 5.422 4.660 -0.000 0.000 0.355 25 W C -1.383 175.303 176.519 0.278 0.000 1.124 25 W CA -1.237 56.242 57.345 0.224 0.000 1.141 25 W CB 2.163 31.756 29.460 0.223 0.000 1.432 25 W HN 0.362 nan 8.180 nan 0.000 0.586 26 V N 2.018 122.208 119.914 0.460 0.000 2.439 26 V HA 0.447 4.567 4.120 0.000 0.000 0.277 26 V C 0.600 176.921 176.094 0.378 0.000 1.008 26 V CA 0.329 62.830 62.300 0.335 0.000 0.846 26 V CB 0.629 32.580 31.823 0.213 0.000 1.031 26 V HN 0.968 nan 8.190 nan 0.000 0.441 27 G N 7.596 116.566 108.800 0.283 0.000 2.556 27 G HA2 -0.204 3.756 3.960 0.000 0.000 0.283 27 G HA3 -0.204 3.756 3.960 0.000 0.000 0.283 27 G C -1.185 173.831 174.900 0.193 0.000 1.177 27 G CA 0.380 45.609 45.100 0.215 0.000 0.978 27 G HN 0.541 nan 8.290 nan 0.000 0.554 28 P HA 0.176 nan 4.420 nan 0.000 0.221 28 P C 0.838 178.212 177.300 0.124 0.000 1.150 28 P CA 0.800 63.890 63.100 -0.016 0.000 0.800 28 P CB -0.038 31.528 31.700 -0.223 0.000 0.787 29 F N -0.632 119.468 119.950 0.250 0.000 2.471 29 F HA 0.150 4.677 4.527 -0.000 0.000 0.353 29 F C 1.055 177.036 175.800 0.301 0.000 1.113 29 F CA -0.299 57.843 58.000 0.237 0.000 1.262 29 F CB -0.076 38.998 39.000 0.124 0.000 1.146 29 F HN -0.117 nan 8.300 nan 0.000 0.578 30 Y N 2.979 123.389 120.300 0.184 0.000 2.320 30 Y HA 0.435 4.985 4.550 0.000 0.000 0.334 30 Y C 0.127 175.867 175.900 -0.267 0.000 1.055 30 Y CA -0.759 57.138 58.100 -0.338 0.000 1.143 30 Y CB 0.879 39.110 38.460 -0.381 0.000 1.193 30 Y HN 0.427 nan 8.280 nan 0.000 0.477 31 V N 4.703 123.898 119.914 -1.198 0.000 2.450 31 V HA 0.377 4.497 4.120 0.000 0.000 0.222 31 V C 1.020 176.495 176.094 -1.032 0.000 1.102 31 V CA 0.792 62.537 62.300 -0.925 0.000 1.102 31 V CB -1.283 29.974 31.823 -0.943 0.000 0.715 31 V HN 1.211 nan 8.190 nan 0.000 0.491 32 G N -0.744 107.318 108.800 -1.231 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 -0.005 174.753 174.900 -0.238 0.000 1.481 32 G CA 0.221 45.050 45.100 -0.452 0.000 0.904 32 G HN 0.576 nan 8.290 nan 0.000 0.563 33 F N 0.736 120.540 119.950 -0.242 0.000 2.091 33 F HA 0.010 4.537 4.527 0.000 0.000 0.299 33 F C 2.353 177.796 175.800 -0.594 0.000 1.103 33 F CA 2.649 60.215 58.000 -0.723 0.000 1.228 33 F CB -0.346 38.299 39.000 -0.592 0.000 0.984 33 F HN 0.346 nan 8.300 nan 0.000 0.477 34 F N 0.612 120.375 119.950 -0.310 0.000 2.502 34 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 34 F C 2.584 178.245 175.800 -0.231 0.000 1.111 34 F CA 0.877 58.705 58.000 -0.287 0.000 1.445 34 F CB -1.265 37.727 39.000 -0.014 0.000 1.081 34 F HN 0.082 nan 8.300 nan 0.000 0.558 35 G N 0.162 108.885 108.800 -0.129 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 1.792 176.613 174.900 -0.131 0.000 1.171 35 G CA 1.266 46.278 45.100 -0.146 0.000 0.775 35 G HN 0.240 nan 8.290 nan 0.000 0.543 36 V N 1.606 121.326 119.914 -0.322 0.000 2.307 36 V HA -0.088 4.032 4.120 0.000 0.000 0.245 36 V C 3.328 179.299 176.094 -0.205 0.000 1.045 36 V CA 1.902 64.029 62.300 -0.289 0.000 1.024 36 V CB -1.028 30.460 31.823 -0.558 0.000 0.651 36 V HN 0.487 nan 8.190 nan 0.000 0.449 37 A N 1.032 123.594 122.820 -0.430 0.000 1.859 37 A HA -0.335 3.985 4.320 0.000 0.000 0.217 37 A C 2.568 180.304 177.584 0.254 0.000 1.198 37 A CA 3.319 55.236 52.037 -0.199 0.000 0.629 37 A CB -1.375 17.504 19.000 -0.203 0.000 0.830 37 A HN 0.637 nan 8.150 nan 0.000 0.446 38 T N -3.006 111.721 114.554 0.289 0.000 2.759 38 T HA -0.213 4.137 4.350 0.000 0.000 0.269 38 T C 1.706 176.575 174.700 0.281 0.000 1.042 38 T CA 1.828 64.151 62.100 0.372 0.000 1.140 38 T CB -0.532 68.576 68.868 0.399 0.000 0.864 38 T HN 0.388 nan 8.240 nan 0.000 0.455 39 F N 1.366 121.371 119.950 0.092 0.000 2.095 39 F HA 0.017 4.544 4.527 0.000 0.000 0.298 39 F C 1.860 177.670 175.800 0.016 0.000 1.104 39 F CA 1.232 59.251 58.000 0.031 0.000 1.232 39 F CB -0.911 38.080 39.000 -0.016 0.000 0.987 39 F HN 0.259 nan 8.300 nan 0.000 0.475 40 F N -0.064 119.767 119.950 -0.199 0.000 2.075 40 F HA -0.219 4.308 4.527 0.000 0.000 0.297 40 F C 1.963 177.521 175.800 -0.405 0.000 1.113 40 F CA 1.811 59.584 58.000 -0.378 0.000 1.218 40 F CB -1.027 37.745 39.000 -0.380 0.000 0.984 40 F HN -0.039 nan 8.300 nan 0.000 0.472 41 F N 0.771 120.568 119.950 -0.255 0.000 2.171 41 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 41 F C 2.583 178.142 175.800 -0.401 0.000 1.090 41 F CA 1.287 59.075 58.000 -0.353 0.000 1.293 41 F CB -1.346 37.571 39.000 -0.139 0.000 1.013 41 F HN 0.117 nan 8.300 nan 0.000 0.486 42 A N -0.341 122.383 122.820 -0.159 0.000 1.929 42 A HA 0.076 4.396 4.320 0.000 0.000 0.216 42 A C 2.388 179.763 177.584 -0.348 0.000 1.176 42 A CA 1.349 53.253 52.037 -0.222 0.000 0.628 42 A CB -1.138 17.771 19.000 -0.152 0.000 0.816 42 A HN 0.276 nan 8.150 nan 0.000 0.444 43 A N -0.289 122.197 122.820 -0.556 0.000 1.855 43 A HA -0.003 4.317 4.320 0.000 0.000 0.215 43 A C 2.099 179.442 177.584 -0.402 0.000 1.191 43 A CA 1.697 53.401 52.037 -0.556 0.000 0.613 43 A CB -0.701 17.841 19.000 -0.764 0.000 0.829 43 A HN 0.557 nan 8.150 nan 0.000 0.442 44 L N 0.274 121.194 121.223 -0.504 0.000 1.989 44 L HA -0.076 4.264 4.340 0.000 0.000 0.211 44 L C 2.482 179.206 176.870 -0.243 0.000 1.071 44 L CA 2.480 57.071 54.840 -0.414 0.000 0.749 44 L CB -1.353 40.326 42.059 -0.632 0.000 0.890 44 L HN 0.338 nan 8.230 nan 0.000 0.431 45 G N -0.568 108.087 108.800 -0.241 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 1.697 176.521 174.900 -0.127 0.000 1.168 45 G CA 1.230 46.223 45.100 -0.179 0.000 0.771 45 G HN 0.468 nan 8.290 nan 0.000 0.551 46 I N 0.294 120.782 120.570 -0.136 0.000 2.315 46 I HA -0.074 4.096 4.170 0.000 0.000 0.248 46 I C 2.617 178.720 176.117 -0.022 0.000 1.117 46 I CA 0.449 61.702 61.300 -0.078 0.000 1.404 46 I CB -0.077 37.868 38.000 -0.092 0.000 1.071 46 I HN 0.167 nan 8.210 nan 0.000 0.419 47 I N 0.248 120.790 120.570 -0.048 0.000 2.076 47 I HA -0.344 3.826 4.170 0.000 0.000 0.237 47 I C 2.392 178.571 176.117 0.103 0.000 1.059 47 I CA 1.656 62.959 61.300 0.006 0.000 1.317 47 I CB -0.289 37.681 38.000 -0.050 0.000 1.037 47 I HN 0.150 nan 8.210 nan 0.000 0.398 48 L N 0.252 121.535 121.223 0.099 0.000 2.081 48 L HA -0.285 4.055 4.340 0.000 0.000 0.212 48 L C 2.494 179.441 176.870 0.129 0.000 1.080 48 L CA 1.527 56.477 54.840 0.183 0.000 0.754 48 L CB -0.583 41.515 42.059 0.066 0.000 0.893 48 L HN 0.313 nan 8.230 nan 0.000 0.433 49 I N -0.308 120.302 120.570 0.066 0.000 2.226 49 I HA -0.272 3.898 4.170 0.000 0.000 0.245 49 I C 2.790 178.963 176.117 0.092 0.000 1.100 49 I CA 1.133 62.467 61.300 0.056 0.000 1.374 49 I CB -0.408 37.610 38.000 0.030 0.000 1.057 49 I HN 0.224 nan 8.210 nan 0.000 0.413 50 A N 0.281 123.191 122.820 0.149 0.000 1.898 50 A HA -0.257 4.063 4.320 0.000 0.000 0.216 50 A C 2.136 179.824 177.584 0.173 0.000 1.181 50 A CA 1.210 53.379 52.037 0.221 0.000 0.620 50 A CB -1.047 18.150 19.000 0.328 0.000 0.819 50 A HN 0.647 nan 8.150 nan 0.000 0.442 51 W N 1.130 122.426 121.300 -0.007 0.000 2.342 51 W HA -0.142 4.518 4.660 -0.000 0.000 0.297 51 W C 2.557 179.030 176.519 -0.077 0.000 1.213 51 W CA 1.258 58.582 57.345 -0.035 0.000 1.251 51 W CB -0.839 28.606 29.460 -0.025 0.000 1.136 51 W HN 0.353 nan 8.180 nan 0.000 0.526 52 S N 0.149 115.875 115.700 0.044 0.000 2.383 52 S HA -0.101 4.369 4.470 0.000 0.000 0.227 52 S C 2.113 176.655 174.600 -0.097 0.000 1.026 52 S CA 1.779 59.919 58.200 -0.100 0.000 0.981 52 S CB -0.665 62.491 63.200 -0.074 0.000 0.818 52 S HN 0.203 nan 8.310 nan 0.000 0.472 53 A N 1.244 123.987 122.820 -0.129 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 -0.459 0.000 1.169 53 A CA 1.824 53.679 52.037 -0.303 0.000 0.635 53 A CB -1.090 17.651 19.000 -0.431 0.000 0.810 53 A HN 0.925 nan 8.150 nan 0.000 0.446 54 V N -2.153 117.537 119.914 -0.373 0.000 2.379 54 V HA -0.114 4.006 4.120 0.000 0.000 0.245 54 V C 2.192 178.217 176.094 -0.114 0.000 1.044 54 V CA 1.694 63.827 62.300 -0.278 0.000 1.036 54 V CB -0.973 30.815 31.823 -0.059 0.000 0.664 54 V HN 0.425 nan 8.190 nan 0.000 0.453 55 L N -0.036 121.160 121.223 -0.045 0.000 2.265 55 L HA -0.154 4.186 4.340 0.000 0.000 0.215 55 L C 2.865 179.698 176.870 -0.063 0.000 1.117 55 L CA 2.147 56.963 54.840 -0.040 0.000 0.782 55 L CB -0.473 41.538 42.059 -0.081 0.000 0.914 55 L HN 0.498 nan 8.230 nan 0.000 0.441 56 Q N -0.004 119.740 119.800 -0.093 0.000 2.339 56 Q HA 0.026 4.366 4.340 0.000 0.000 0.205 56 Q C 1.095 177.044 176.000 -0.086 0.000 0.925 56 Q CA 0.667 56.427 55.803 -0.072 0.000 0.898 56 Q CB 0.533 29.234 28.738 -0.062 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 -0.187 174.629 174.900 -0.140 0.000 1.082 57 G CA 0.645 45.662 45.100 -0.139 0.000 0.863 57 G HN 0.387 nan 8.290 nan 0.000 0.495 58 T N -2.177 112.234 114.554 -0.237 0.000 2.982 58 T HA 0.514 4.864 4.350 0.000 0.000 0.321 58 T C 0.077 174.639 174.700 -0.230 0.000 1.229 58 T CA -0.218 61.802 62.100 -0.133 0.000 1.044 58 T CB 0.919 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 2.242 123.573 121.300 0.052 0.000 3.103 59 W HA 0.370 5.030 4.660 -0.000 0.000 0.325 59 W C 0.971 177.521 176.519 0.052 0.000 1.170 59 W CA -0.632 56.743 57.345 0.049 0.000 1.712 59 W CB 0.555 30.040 29.460 0.040 0.000 1.068 59 W HN 0.498 nan 8.180 nan 0.000 0.592 60 N N 2.285 121.124 118.700 0.231 0.000 2.438 60 N HA 0.013 4.753 4.740 0.000 0.000 0.267 60 N C -1.499 174.107 175.510 0.160 0.000 1.222 60 N CA -1.260 51.895 53.050 0.175 0.000 0.930 60 N CB 1.249 39.817 38.487 0.136 0.000 1.083 60 N HN -0.133 nan 8.380 nan 0.000 0.476 61 P HA -0.135 nan 4.420 nan 0.000 0.220 61 P C 0.756 178.154 177.300 0.164 0.000 1.148 61 P CA 1.197 64.382 63.100 0.141 0.000 0.803 61 P CB 0.321 32.091 31.700 0.117 0.000 0.782 62 Q N -0.967 118.956 119.800 0.205 0.000 2.364 62 Q HA -0.002 4.338 4.340 0.000 0.000 0.207 62 Q C 2.032 178.205 176.000 0.289 0.000 0.970 62 Q CA 0.899 56.895 55.803 0.322 0.000 0.888 62 Q CB -0.223 28.702 28.738 0.311 0.000 0.951 62 Q HN 0.392 nan 8.270 nan 0.000 0.469 63 L N -0.124 121.211 121.223 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 -0.095 54.835 54.840 0.149 0.000 0.811 63 L CB 0.167 42.289 42.059 0.105 0.000 0.989 63 L HN 0.089 nan 8.230 nan 0.000 0.467 64 I N 0.613 121.246 120.570 0.106 0.000 2.919 64 I HA -0.122 4.048 4.170 0.000 0.000 0.303 64 I C 0.426 176.582 176.117 0.066 0.000 1.221 64 I CA 0.869 62.210 61.300 0.069 0.000 1.444 64 I CB 0.264 38.301 38.000 0.062 0.000 1.331 64 I HN 0.110 nan 8.210 nan 0.000 0.572 65 S N 5.271 120.991 115.700 0.033 0.000 2.584 65 S HA 0.403 4.873 4.470 0.000 0.000 0.280 65 S C -1.048 173.499 174.600 -0.088 0.000 1.162 65 S CA -0.654 57.509 58.200 -0.062 0.000 0.951 65 S CB 1.322 64.469 63.200 -0.088 0.000 1.108 65 S HN 0.283 nan 8.310 nan 0.000 0.464 66 V N 6.182 126.021 119.914 -0.125 0.000 2.328 66 V HA 0.468 4.588 4.120 0.000 0.000 0.278 66 V C -1.024 174.955 176.094 -0.191 0.000 1.021 66 V CA -0.373 61.892 62.300 -0.057 0.000 0.838 66 V CB 0.354 32.208 31.823 0.051 0.000 0.999 66 V HN 0.854 nan 8.190 nan 0.000 0.447 67 Y N 6.588 126.818 120.300 -0.117 0.000 2.352 67 Y HA 0.499 5.049 4.550 0.000 0.000 0.326 67 Y C -1.765 173.801 175.900 -0.557 0.000 1.166 67 Y CA -2.355 55.572 58.100 -0.289 0.000 1.182 67 Y CB 1.355 39.704 38.460 -0.186 0.000 1.216 67 Y HN 0.449 nan 8.280 nan 0.000 0.474 68 P HA 0.108 nan 4.420 nan 0.000 0.274 68 P C -2.621 174.401 177.300 -0.464 0.000 1.260 68 P CA -1.405 61.004 63.100 -1.152 0.000 0.793 68 P CB -0.260 30.583 31.700 -1.427 0.000 1.048 69 P HA 0.118 nan 4.420 nan 0.000 0.272 69 P C -0.476 176.797 177.300 -0.045 0.000 1.223 69 P CA 0.039 63.055 63.100 -0.140 0.000 0.784 69 P CB 0.088 31.729 31.700 -0.098 0.000 0.923 70 A N 2.512 125.393 122.820 0.102 0.000 2.386 70 A HA 0.143 4.463 4.320 0.000 0.000 0.248 70 A C 1.725 179.311 177.584 0.003 0.000 1.082 70 A CA -0.421 51.624 52.037 0.013 0.000 0.789 70 A CB -0.527 18.475 19.000 0.003 0.000 1.025 70 A HN 0.643 nan 8.150 nan 0.000 0.490 71 L N 0.290 121.435 121.223 -0.129 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 -0.116 0.000 1.095 71 L CA 1.794 56.525 54.840 -0.183 0.000 0.764 71 L CB -0.551 41.378 42.059 -0.216 0.000 0.897 71 L HN 0.806 nan 8.230 nan 0.000 0.436 72 E N -0.829 119.287 120.200 -0.140 0.000 2.204 72 E HA -0.201 4.149 4.350 0.000 0.000 0.195 72 E C 1.755 178.225 176.600 -0.216 0.000 0.990 72 E CA 1.114 57.387 56.400 -0.211 0.000 0.821 72 E CB -0.227 29.276 29.700 -0.329 0.000 0.750 72 E HN 0.479 nan 8.360 nan 0.000 0.477 73 Y N -0.169 120.099 120.300 -0.054 0.000 2.561 73 Y HA 0.120 4.670 4.550 0.000 0.000 0.291 73 Y C 1.775 177.667 175.900 -0.013 0.000 1.141 73 Y CA 0.612 58.702 58.100 -0.016 0.000 1.303 73 Y CB -0.325 38.140 38.460 0.010 0.000 1.015 73 Y HN 0.100 nan 8.280 nan 0.000 0.547 74 G N 0.804 109.641 108.800 0.061 0.000 2.634 74 G HA2 -0.350 3.610 3.960 0.000 0.000 0.309 74 G HA3 -0.350 3.610 3.960 0.000 0.000 0.309 74 G C 0.302 175.144 174.900 -0.096 0.000 1.265 74 G CA 0.519 45.599 45.100 -0.033 0.000 0.998 74 G HN 0.255 nan 8.290 nan 0.000 0.551 75 L N 2.474 123.612 121.223 -0.143 0.000 2.912 75 L HA 0.540 4.880 4.340 0.000 0.000 0.240 75 L C 1.503 178.515 176.870 0.237 0.000 1.262 75 L CA 0.212 54.880 54.840 -0.287 0.000 1.058 75 L CB -0.104 41.728 42.059 -0.378 0.000 1.383 75 L HN 0.728 nan 8.230 nan 0.000 0.512 76 G N -0.864 108.100 108.800 0.274 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 -0.045 175.025 174.900 0.284 0.000 1.238 76 G CA -0.337 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 -1.492 107.393 108.800 0.142 0.000 2.539 77 G HA2 0.645 4.605 3.960 0.000 0.000 0.258 77 G HA3 0.645 4.605 3.960 0.000 0.000 0.258 77 G C -0.234 174.602 174.900 -0.107 0.000 1.202 77 G CA 0.570 45.676 45.100 0.011 0.000 0.851 77 G HN 1.137 nan 8.290 nan 0.000 0.556 78 A N 1.857 124.514 122.820 -0.273 0.000 2.469 78 A HA 0.902 5.222 4.320 0.000 0.000 0.299 78 A C -2.643 174.719 177.584 -0.370 0.000 1.098 78 A CA -1.462 50.212 52.037 -0.606 0.000 0.737 78 A CB 1.598 20.014 19.000 -0.973 0.000 1.312 78 A HN 0.545 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 62.751 63.100 -0.177 0.000 0.777 79 P CB 0.423 32.067 31.700 -0.092 0.000 0.875 80 L N 1.965 123.067 121.223 -0.201 0.000 1.965 80 L HA -0.316 4.024 4.340 0.000 0.000 0.226 80 L C 2.332 179.036 176.870 -0.276 0.000 1.083 80 L CA 2.768 57.437 54.840 -0.286 0.000 0.790 80 L CB -1.534 40.290 42.059 -0.392 0.000 0.898 80 L HN 0.435 nan 8.230 nan 0.000 0.439 81 A N -0.761 121.918 122.820 -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 1.377 53.305 52.037 -0.183 0.000 0.671 81 A CB -0.272 18.654 19.000 -0.124 0.000 0.794 81 A HN 0.442 nan 8.150 nan 0.000 0.459 82 K N -1.819 118.494 120.400 -0.145 0.000 2.414 82 K HA 0.317 4.637 4.320 0.000 0.000 0.204 82 K C 0.859 177.328 176.600 -0.218 0.000 1.026 82 K CA 0.548 56.760 56.287 -0.124 0.000 1.108 82 K CB 0.640 33.106 32.500 -0.057 0.000 0.855 82 K HN 0.510 nan 8.250 nan 0.000 0.517 83 G N 0.271 108.939 108.800 -0.221 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 1.061 175.852 174.900 -0.181 0.000 1.001 83 G CA -0.142 44.827 45.100 -0.219 0.000 0.759 83 G HN 0.288 nan 8.290 nan 0.000 0.494 84 G N 1.261 109.925 108.800 -0.225 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 1.823 176.629 174.900 -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 -0.188 0.000 2.079 85 L HA -0.086 4.254 4.340 0.000 0.000 0.210 85 L C 2.611 179.431 176.870 -0.084 0.000 1.081 85 L CA 1.544 56.267 54.840 -0.194 0.000 0.752 85 L CB -0.311 41.575 42.059 -0.288 0.000 0.896 85 L HN 0.570 nan 8.230 nan 0.000 0.433 86 W N 0.788 121.928 121.300 -0.267 0.000 2.381 86 W HA -0.212 4.448 4.660 0.000 0.000 0.301 86 W C 2.571 178.910 176.519 -0.299 0.000 1.205 86 W CA 1.218 58.378 57.345 -0.309 0.000 1.285 86 W CB -0.039 29.176 29.460 -0.408 0.000 1.133 86 W HN 0.106 nan 8.180 nan 0.000 0.521 87 Q N 0.251 120.124 119.800 0.123 0.000 2.096 87 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 87 Q C 2.140 177.949 176.000 -0.318 0.000 0.982 87 Q CA 2.384 58.094 55.803 -0.154 0.000 0.850 87 Q CB -0.466 28.144 28.738 -0.213 0.000 0.901 87 Q HN 0.443 nan 8.270 nan 0.000 0.422 88 I N 0.416 120.854 120.570 -0.219 0.000 2.163 88 I HA -0.276 3.894 4.170 0.000 0.000 0.240 88 I C 2.271 178.256 176.117 -0.220 0.000 1.081 88 I CA 1.021 62.210 61.300 -0.185 0.000 1.353 88 I CB -0.417 37.511 38.000 -0.119 0.000 1.054 88 I HN 0.189 nan 8.210 nan 0.000 0.407 89 I N 0.814 121.251 120.570 -0.222 0.000 2.145 89 I HA -0.357 3.813 4.170 0.000 0.000 0.244 89 I C 2.628 178.555 176.117 -0.317 0.000 1.075 89 I CA 1.976 63.143 61.300 -0.222 0.000 1.332 89 I CB -0.908 37.015 38.000 -0.127 0.000 1.033 89 I HN 0.324 nan 8.210 nan 0.000 0.410 90 T N 1.202 115.465 114.554 -0.485 0.000 2.699 90 T HA -0.197 4.153 4.350 0.000 0.000 0.268 90 T C 1.938 176.410 174.700 -0.381 0.000 1.036 90 T CA 1.470 63.253 62.100 -0.529 0.000 1.147 90 T CB -0.322 67.934 68.868 -1.021 0.000 0.862 90 T HN 0.276 nan 8.240 nan 0.000 0.446 91 I N 0.397 120.764 120.570 -0.338 0.000 2.208 91 I HA -0.216 3.954 4.170 0.000 0.000 0.245 91 I C 2.594 178.562 176.117 -0.248 0.000 1.097 91 I CA 0.956 62.112 61.300 -0.240 0.000 1.363 91 I CB -0.282 37.623 38.000 -0.157 0.000 1.051 91 I HN 0.360 nan 8.210 nan 0.000 0.413 92 C N 0.265 119.428 119.300 -0.229 0.000 2.457 92 C HA -0.054 4.406 4.460 0.000 0.000 0.278 92 C C 3.115 177.837 174.990 -0.446 0.000 1.309 92 C CA 0.751 59.664 59.018 -0.175 0.000 1.735 92 C CB -1.054 26.608 27.740 -0.130 0.000 1.992 92 C HN 0.601 nan 8.230 nan 0.000 0.493 93 A N 0.425 122.890 122.820 -0.591 0.000 1.851 93 A HA -0.224 4.096 4.320 0.000 0.000 0.216 93 A C 2.192 179.008 177.584 -1.280 0.000 1.195 93 A CA 2.758 54.153 52.037 -1.071 0.000 0.622 93 A CB -1.471 16.914 19.000 -1.025 0.000 0.831 93 A HN 0.523 nan 8.150 nan 0.000 0.444 94 T N -0.141 113.965 114.554 -0.748 0.000 2.649 94 T HA -0.196 4.154 4.350 0.000 0.000 0.268 94 T C 1.915 176.297 174.700 -0.531 0.000 1.036 94 T CA 2.029 63.852 62.100 -0.462 0.000 1.157 94 T CB -0.910 67.819 68.868 -0.231 0.000 0.861 94 T HN 0.673 nan 8.240 nan 0.000 0.445 95 G N 0.911 109.248 108.800 -0.773 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 1.826 176.120 174.900 -1.009 0.000 1.154 95 G CA 1.106 45.377 45.100 -1.380 0.000 0.767 95 G HN 0.627 nan 8.290 nan 0.000 0.552 96 A N 0.666 123.051 122.820 -0.724 0.000 1.858 96 A HA 0.100 4.420 4.320 0.000 0.000 0.216 96 A C 2.191 179.826 177.584 0.084 0.000 1.190 96 A CA 1.660 53.554 52.037 -0.239 0.000 0.617 96 A CB -0.594 18.203 19.000 -0.338 0.000 0.827 96 A HN 0.230 nan 8.150 nan 0.000 0.443 97 F N 0.162 120.038 119.950 -0.125 0.000 2.046 97 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 97 F C 2.657 178.515 175.800 0.097 0.000 1.123 97 F CA 0.931 58.927 58.000 -0.007 0.000 1.199 97 F CB -1.490 37.382 39.000 -0.213 0.000 0.972 97 F HN 0.026 nan 8.300 nan 0.000 0.474 98 V N -0.301 119.704 119.914 0.153 0.000 2.282 98 V HA -0.327 3.793 4.120 0.000 0.000 0.249 98 V C 2.465 178.637 176.094 0.131 0.000 1.057 98 V CA 2.200 64.549 62.300 0.081 0.000 1.032 98 V CB -1.161 30.660 31.823 -0.003 0.000 0.645 98 V HN 0.314 nan 8.190 nan 0.000 0.447 99 S N -1.416 114.383 115.700 0.165 0.000 2.359 99 S HA -0.251 4.220 4.470 0.000 0.000 0.224 99 S C 1.616 176.383 174.600 0.278 0.000 1.035 99 S CA 1.712 60.081 58.200 0.282 0.000 1.018 99 S CB -0.476 62.942 63.200 0.363 0.000 0.876 99 S HN 0.790 nan 8.310 nan 0.000 0.448 100 W N 2.349 123.760 121.300 0.185 0.000 2.350 100 W HA -0.155 4.505 4.660 0.000 0.000 0.289 100 W C 2.291 178.915 176.519 0.175 0.000 1.215 100 W CA 1.313 58.771 57.345 0.187 0.000 1.236 100 W CB -0.456 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 0.627 123.715 122.820 0.447 0.000 1.872 101 A HA -0.143 4.177 4.320 0.000 0.000 0.214 101 A C 2.171 179.763 177.584 0.014 0.000 1.187 101 A CA 1.429 53.668 52.037 0.337 0.000 0.614 101 A CB -1.136 18.047 19.000 0.305 0.000 0.826 101 A HN 0.282 nan 8.150 nan 0.000 0.442 102 L N -0.794 120.326 121.223 -0.171 0.000 2.141 102 L HA -0.154 4.186 4.340 0.000 0.000 0.209 102 L C 2.756 179.376 176.870 -0.416 0.000 1.094 102 L CA 1.544 56.082 54.840 -0.503 0.000 0.763 102 L CB -0.397 40.932 42.059 -1.217 0.000 0.908 102 L HN 0.515 nan 8.230 nan 0.000 0.437 103 R N 0.559 120.913 120.500 -0.243 0.000 2.075 103 R HA -0.174 4.166 4.340 0.000 0.000 0.232 103 R C 2.004 178.229 176.300 -0.125 0.000 1.126 103 R CA 1.440 57.487 56.100 -0.088 0.000 0.963 103 R CB -0.096 30.144 30.300 -0.099 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 -0.182 0.000 2.118 104 E HA -0.169 4.181 4.350 0.000 0.000 0.195 104 E C 2.004 178.592 176.600 -0.020 0.000 0.992 104 E CA 1.541 57.868 56.400 -0.121 0.000 0.804 104 E CB 0.047 29.701 29.700 -0.077 0.000 0.741 104 E HN 0.199 nan 8.360 nan 0.000 0.458 105 V N 1.497 121.396 119.914 -0.026 0.000 2.295 105 V HA -0.258 3.862 4.120 0.000 0.000 0.246 105 V C 2.146 178.267 176.094 0.045 0.000 1.049 105 V CA 1.812 64.120 62.300 0.012 0.000 1.024 105 V CB -0.411 31.334 31.823 -0.129 0.000 0.648 105 V HN 0.242 nan 8.190 nan 0.000 0.447 106 E N -0.364 119.832 120.200 -0.007 0.000 2.077 106 E HA -0.213 4.137 4.350 0.000 0.000 0.193 106 E C 2.174 178.720 176.600 -0.091 0.000 0.989 106 E CA 1.530 57.941 56.400 0.018 0.000 0.800 106 E CB -0.189 29.585 29.700 0.124 0.000 0.746 106 E HN 0.558 nan 8.360 nan 0.000 0.452 107 I N 0.502 120.981 120.570 -0.151 0.000 2.252 107 I HA -0.315 3.855 4.170 0.000 0.000 0.245 107 I C 2.543 178.608 176.117 -0.085 0.000 1.102 107 I CA 0.625 61.789 61.300 -0.227 0.000 1.385 107 I CB -0.224 37.667 38.000 -0.181 0.000 1.064 107 I HN 0.219 nan 8.210 nan 0.000 0.414 108 C N 0.550 119.853 119.300 0.005 0.000 2.385 108 C HA -0.237 4.223 4.460 0.000 0.000 0.275 108 C C 2.957 177.965 174.990 0.030 0.000 1.207 108 C CA 1.294 60.340 59.018 0.047 0.000 1.760 108 C CB -1.271 26.595 27.740 0.210 0.000 2.051 108 C HN 0.426 nan 8.230 nan 0.000 0.467 109 R N 0.361 120.920 120.500 0.099 0.000 2.062 109 R HA -0.101 4.239 4.340 0.000 0.000 0.229 109 R C 2.352 178.676 176.300 0.040 0.000 1.128 109 R CA 1.246 57.403 56.100 0.096 0.000 0.960 109 R CB -0.338 30.043 30.300 0.134 0.000 0.855 109 R HN 0.520 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 -0.125 4.195 4.320 0.000 0.000 0.207 110 K C 1.752 178.385 176.600 0.056 0.000 1.048 110 K CA 1.262 57.562 56.287 0.021 0.000 0.930 110 K CB 0.005 32.478 32.500 -0.045 0.000 0.716 110 K HN 0.149 nan 8.250 nan 0.000 0.444 111 L N -0.642 120.594 121.223 0.022 0.000 2.492 111 L HA 0.082 4.422 4.340 0.000 0.000 0.223 111 L C 1.080 177.963 176.870 0.021 0.000 1.132 111 L CA 0.542 55.399 54.840 0.029 0.000 0.850 111 L CB 0.096 42.132 42.059 -0.038 0.000 0.966 111 L HN 0.555 nan 8.230 nan 0.000 0.454 112 G N 1.384 110.182 108.800 -0.003 0.000 2.147 112 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 0.305 175.158 174.900 -0.078 0.000 1.005 112 G CA 0.548 45.633 45.100 -0.026 0.000 0.713 112 G HN 0.452 nan 8.290 nan 0.000 0.515 113 I N -1.963 118.538 120.570 -0.114 0.000 3.062 113 I HA 0.873 5.043 4.170 0.000 0.000 0.316 113 I C 1.118 177.074 176.117 -0.267 0.000 1.041 113 I CA -0.809 60.407 61.300 -0.139 0.000 1.069 113 I CB 0.939 38.881 38.000 -0.096 0.000 1.300 113 I HN 0.158 nan 8.210 nan 0.000 0.518 114 G N 0.759 109.459 108.800 -0.167 0.000 2.716 114 G HA2 0.133 4.093 3.960 0.000 0.000 0.251 114 G HA3 0.133 4.093 3.960 0.000 0.000 0.251 114 G C -0.707 174.085 174.900 -0.181 0.000 1.224 114 G CA -0.259 44.738 45.100 -0.172 0.000 0.891 114 G HN 0.700 nan 8.290 nan 0.000 0.561 115 Y N -0.796 119.524 120.300 0.034 0.000 2.708 115 Y HA 0.233 4.783 4.550 -0.000 0.000 0.287 115 Y C 1.840 177.780 175.900 0.067 0.000 1.145 115 Y CA -0.395 57.721 58.100 0.026 0.000 1.249 115 Y CB -0.124 38.327 38.460 -0.015 0.000 1.152 115 Y HN 0.594 nan 8.280 nan 0.000 0.532 116 H N -0.731 118.437 119.070 0.162 0.000 2.389 116 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 116 H C 1.968 177.451 175.328 0.258 0.000 1.081 116 H CA 1.953 58.109 56.048 0.180 0.000 1.345 116 H CB -0.031 29.769 29.762 0.063 0.000 1.393 116 H HN 0.334 nan 8.280 nan 0.000 0.520 117 I N 0.314 121.074 120.570 0.316 0.000 2.113 117 I HA -0.160 4.010 4.170 0.000 0.000 0.238 117 I C -0.577 175.699 176.117 0.264 0.000 1.070 117 I CA 0.915 62.353 61.300 0.231 0.000 1.332 117 I CB -1.036 37.051 38.000 0.145 0.000 1.044 117 I HN 0.191 nan 8.210 nan 0.000 0.402 118 P HA -0.250 nan 4.420 nan 0.000 0.216 118 P C 1.705 179.185 177.300 0.301 0.000 1.157 118 P CA 1.614 64.887 63.100 0.289 0.000 0.880 118 P CB -0.158 31.672 31.700 0.216 0.000 0.791 119 F N 0.747 120.801 119.950 0.174 0.000 2.027 119 F HA -0.283 4.244 4.527 0.000 0.000 0.297 119 F C 2.283 178.205 175.800 0.204 0.000 1.129 119 F CA 2.066 60.160 58.000 0.156 0.000 1.195 119 F CB -1.170 37.879 39.000 0.083 0.000 0.960 119 F HN -0.119 nan 8.300 nan 0.000 0.485 120 A N -0.469 122.405 122.820 0.090 0.000 1.972 120 A HA -0.213 4.107 4.320 0.000 0.000 0.219 120 A C 2.135 179.787 177.584 0.113 0.000 1.169 120 A CA 1.435 53.440 52.037 -0.053 0.000 0.635 120 A CB -1.552 17.479 19.000 0.053 0.000 0.810 120 A HN 0.533 nan 8.150 nan 0.000 0.446 121 F N 1.382 121.354 119.950 0.036 0.000 2.171 121 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 121 F C 2.374 178.213 175.800 0.064 0.000 1.090 121 F CA 0.696 58.730 58.000 0.057 0.000 1.293 121 F CB -0.746 38.307 39.000 0.090 0.000 1.013 121 F HN 0.244 nan 8.300 nan 0.000 0.486 122 A N -0.691 122.095 122.820 -0.057 0.000 2.131 122 A HA -0.170 4.150 4.320 0.000 0.000 0.220 122 A C 1.962 179.460 177.584 -0.143 0.000 1.158 122 A CA 1.357 53.276 52.037 -0.197 0.000 0.665 122 A CB -1.399 17.523 19.000 -0.130 0.000 0.795 122 A HN 0.392 nan 8.150 nan 0.000 0.460 123 F N -0.339 119.474 119.950 -0.230 0.000 2.234 123 F HA 0.093 4.619 4.527 -0.000 0.000 0.296 123 F C 2.655 178.405 175.800 -0.083 0.000 1.089 123 F CA 0.477 58.400 58.000 -0.128 0.000 1.343 123 F CB -0.599 38.341 39.000 -0.100 0.000 1.040 123 F HN 0.251 nan 8.300 nan 0.000 0.498 124 A N 0.513 123.376 122.820 0.072 0.000 1.858 124 A HA -0.159 4.161 4.320 0.000 0.000 0.216 124 A C 2.277 179.794 177.584 -0.111 0.000 1.190 124 A CA 1.675 53.716 52.037 0.007 0.000 0.617 124 A CB -1.147 17.884 19.000 0.051 0.000 0.827 124 A HN 0.331 nan 8.150 nan 0.000 0.443 125 I N -0.977 119.390 120.570 -0.339 0.000 2.194 125 I HA -0.275 3.895 4.170 0.000 0.000 0.246 125 I C 2.437 178.532 176.117 -0.036 0.000 1.093 125 I CA 1.355 62.493 61.300 -0.271 0.000 1.355 125 I CB -0.237 37.508 38.000 -0.426 0.000 1.046 125 I HN 0.323 nan 8.210 nan 0.000 0.413 126 L N 0.401 121.578 121.223 -0.075 0.000 2.156 126 L HA -0.107 4.233 4.340 0.000 0.000 0.208 126 L C 2.532 179.432 176.870 0.049 0.000 1.095 126 L CA 1.602 56.435 54.840 -0.011 0.000 0.770 126 L CB -0.442 41.532 42.059 -0.142 0.000 0.914 126 L HN 0.176 nan 8.230 nan 0.000 0.439 127 A N -1.304 121.547 122.820 0.052 0.000 1.872 127 A HA -0.271 4.049 4.320 0.000 0.000 0.214 127 A C 2.217 179.879 177.584 0.129 0.000 1.187 127 A CA 1.636 53.729 52.037 0.093 0.000 0.614 127 A CB -1.062 18.008 19.000 0.115 0.000 0.826 127 A HN 0.544 nan 8.150 nan 0.000 0.442 128 Y N 0.634 120.955 120.300 0.035 0.000 2.097 128 Y HA -0.197 4.353 4.550 0.000 0.000 0.282 128 Y C 1.932 177.855 175.900 0.038 0.000 1.152 128 Y CA 2.017 60.174 58.100 0.096 0.000 1.136 128 Y CB -0.376 38.138 38.460 0.090 0.000 0.975 128 Y HN 0.194 nan 8.280 nan 0.000 0.498 129 L N -0.625 120.560 121.223 -0.063 0.000 2.191 129 L HA -0.230 4.110 4.340 0.000 0.000 0.212 129 L C 2.294 178.809 176.870 -0.591 0.000 1.103 129 L CA 1.651 56.227 54.840 -0.439 0.000 0.769 129 L CB -0.778 40.977 42.059 -0.506 0.000 0.908 129 L HN 0.305 nan 8.230 nan 0.000 0.438 130 T N 0.183 114.632 114.554 -0.175 0.000 2.701 130 T HA -0.149 4.201 4.350 0.000 0.000 0.263 130 T C 1.935 176.684 174.700 0.081 0.000 1.040 130 T CA 1.173 63.330 62.100 0.096 0.000 1.147 130 T CB -0.168 68.821 68.868 0.202 0.000 0.865 130 T HN 0.212 nan 8.240 nan 0.000 0.426 131 L N 1.273 122.547 121.223 0.085 0.000 2.141 131 L HA -0.006 4.334 4.340 0.000 0.000 0.209 131 L C 2.406 179.374 176.870 0.164 0.000 1.094 131 L CA 0.899 55.869 54.840 0.217 0.000 0.763 131 L CB -0.394 41.846 42.059 0.301 0.000 0.908 131 L HN 0.272 nan 8.230 nan 0.000 0.437 132 V N -4.886 114.982 119.914 -0.077 0.000 3.528 132 V HA 0.144 4.264 4.120 0.000 0.000 0.294 132 V C 1.186 177.351 176.094 0.119 0.000 1.404 132 V CA 0.143 62.431 62.300 -0.020 0.000 1.065 132 V CB 0.783 32.387 31.823 -0.363 0.000 0.904 132 V HN 0.257 nan 8.190 nan 0.000 0.435 133 L N -1.705 119.502 121.223 -0.026 0.000 2.769 133 L HA 0.540 4.880 4.340 0.000 0.000 0.175 133 L C 1.925 178.873 176.870 0.129 0.000 1.099 133 L CA 1.139 56.012 54.840 0.055 0.000 0.876 133 L CB -0.351 41.535 42.059 -0.289 0.000 1.498 133 L HN 0.062 nan 8.230 nan 0.000 0.499 134 F N 1.044 121.064 119.950 0.116 0.000 2.102 134 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 134 F C 2.837 178.681 175.800 0.074 0.000 1.105 134 F CA 1.828 59.873 58.000 0.076 0.000 1.239 134 F CB -1.022 38.005 39.000 0.045 0.000 0.991 134 F HN 0.123 nan 8.300 nan 0.000 0.474 135 R N 0.467 121.137 120.500 0.283 0.000 2.061 135 R HA -0.102 4.238 4.340 0.000 0.000 0.230 135 R C -0.534 175.872 176.300 0.178 0.000 1.140 135 R CA 1.551 57.779 56.100 0.214 0.000 0.940 135 R CB -1.498 28.946 30.300 0.240 0.000 0.839 135 R HN 0.111 nan 8.270 nan 0.000 0.429 136 P HA -0.167 nan 4.420 nan 0.000 0.216 136 P C 1.506 178.786 177.300 -0.034 0.000 1.154 136 P CA 1.157 64.354 63.100 0.161 0.000 0.865 136 P CB -0.086 31.723 31.700 0.183 0.000 0.789 137 V N -0.837 119.035 119.914 -0.070 0.000 2.295 137 V HA -0.232 3.888 4.120 0.000 0.000 0.246 137 V C 2.611 178.683 176.094 -0.037 0.000 1.049 137 V CA 1.881 64.105 62.300 -0.126 0.000 1.024 137 V CB -0.995 30.822 31.823 -0.011 0.000 0.648 137 V HN 0.067 nan 8.190 nan 0.000 0.447 138 M N -1.648 117.970 119.600 0.031 0.000 2.229 138 M HA -0.182 4.298 4.480 0.000 0.000 0.264 138 M C 2.171 178.478 176.300 0.011 0.000 1.063 138 M CA 1.841 57.159 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 -1.388 118.221 119.600 0.015 0.000 2.193 139 M HA 0.033 4.513 4.480 0.000 0.000 0.265 139 M C 1.298 177.640 176.300 0.069 0.000 1.071 139 M CA 1.442 56.727 55.300 -0.024 0.000 1.140 139 M CB 0.186 32.685 32.600 -0.168 0.000 1.369 139 M HN 0.520 nan 8.290 nan 0.000 0.423 140 G N 0.316 109.157 108.800 0.069 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 -0.193 174.664 174.900 -0.071 0.000 1.014 140 G CA -0.202 44.892 45.100 -0.010 0.000 0.683 140 G HN 0.745 nan 8.290 nan 0.000 0.500 141 A N -1.250 121.517 122.820 -0.089 0.000 2.540 141 A HA 0.597 4.917 4.320 0.000 0.000 0.297 141 A C 0.417 177.813 177.584 -0.312 0.000 1.056 141 A CA 0.064 51.932 52.037 -0.283 0.000 0.700 141 A CB 0.100 18.937 19.000 -0.273 0.000 1.280 141 A HN 0.684 nan 8.150 nan 0.000 0.398 142 W N 1.756 123.032 121.300 -0.041 0.000 2.321 142 W HA -0.144 4.516 4.660 -0.000 0.000 0.285 142 W C 2.056 178.401 176.519 -0.290 0.000 1.213 142 W CA 1.335 58.607 57.345 -0.122 0.000 1.205 142 W CB 0.106 29.477 29.460 -0.148 0.000 1.134 142 W HN 0.918 nan 8.180 nan 0.000 0.549 143 G N -0.837 107.851 108.800 -0.187 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 0.846 175.570 174.900 -0.293 0.000 1.119 143 G CA 0.584 45.499 45.100 -0.309 0.000 0.766 143 G HN 0.297 nan 8.290 nan 0.000 0.552 144 Y N 1.002 121.353 120.300 0.086 0.000 2.561 144 Y HA 0.434 4.984 4.550 -0.000 0.000 0.291 144 Y C 2.064 178.208 175.900 0.407 0.000 1.141 144 Y CA -0.698 57.533 58.100 0.218 0.000 1.303 144 Y CB -0.397 38.166 38.460 0.171 0.000 1.015 144 Y HN 0.244 nan 8.280 nan 0.000 0.547 145 A N 0.670 123.673 122.820 0.305 0.000 2.327 145 A HA 0.396 4.716 4.320 0.000 0.000 0.255 145 A C -0.198 177.365 177.584 -0.034 0.000 1.099 145 A CA -0.506 51.643 52.037 0.187 0.000 0.801 145 A CB -0.376 18.652 19.000 0.048 0.000 1.062 145 A HN 0.280 nan 8.150 nan 0.000 0.496 146 F N -0.451 119.154 119.950 -0.575 0.000 2.385 146 F HA 0.693 5.220 4.527 -0.000 0.000 0.336 146 F C -2.627 172.976 175.800 -0.329 0.000 1.100 146 F CA -3.349 53.997 58.000 -1.090 0.000 1.116 146 F CB 0.251 38.264 39.000 -1.646 0.000 1.166 146 F HN 0.201 nan 8.300 nan 0.000 0.511 147 P HA 0.093 nan 4.420 nan 0.000 0.277 147 P C -1.388 175.967 177.300 0.091 0.000 1.240 147 P CA -0.229 62.728 63.100 -0.238 0.000 0.798 147 P CB 0.344 31.772 31.700 -0.453 0.000 0.979 148 Y N 1.099 121.407 120.300 0.013 0.000 2.636 148 Y HA 0.566 5.116 4.550 0.000 0.000 0.341 148 Y C 1.324 177.189 175.900 -0.060 0.000 1.169 148 Y CA -0.618 57.481 58.100 -0.002 0.000 1.498 148 Y CB -0.452 37.981 38.460 -0.045 0.000 1.362 148 Y HN 0.422 nan 8.280 nan 0.000 0.494 149 G N 1.090 109.957 108.800 0.112 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 0.174 175.109 174.900 0.057 0.000 1.436 149 G CA -0.775 44.359 45.100 0.057 0.000 0.928 149 G HN 0.423 nan 8.290 nan 0.000 0.520 150 I N -0.444 120.132 120.570 0.011 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 1.873 63.093 61.300 -0.133 0.000 1.355 150 I CB 0.041 37.900 38.000 -0.235 0.000 1.046 150 I HN 0.667 nan 8.210 nan 0.000 0.413 151 W N -0.832 120.599 121.300 0.218 0.000 2.792 151 W HA 0.002 4.662 4.660 0.000 0.000 0.262 151 W C 2.817 179.460 176.519 0.206 0.000 1.212 151 W CA 0.802 58.268 57.345 0.202 0.000 1.433 151 W CB -0.773 28.768 29.460 0.135 0.000 1.004 151 W HN 0.042 nan 8.180 nan 0.000 0.608 152 T N -1.397 113.405 114.554 0.414 0.000 2.803 152 T HA -0.348 4.002 4.350 0.000 0.000 0.269 152 T C 1.749 176.656 174.700 0.343 0.000 1.052 152 T CA 1.917 64.209 62.100 0.320 0.000 1.136 152 T CB -0.789 68.177 68.868 0.164 0.000 0.864 152 T HN 0.370 nan 8.240 nan 0.000 0.467 153 H N 1.544 120.733 119.070 0.198 0.000 2.395 153 H HA 0.133 4.689 4.556 0.000 0.000 0.299 153 H C 2.169 177.625 175.328 0.214 0.000 1.070 153 H CA 0.920 57.087 56.048 0.198 0.000 1.356 153 H CB -0.695 29.159 29.762 0.153 0.000 1.401 153 H HN 0.359 nan 8.280 nan 0.000 0.524 154 L N 0.662 121.810 121.223 -0.124 0.000 2.131 154 L HA -0.134 4.206 4.340 0.000 0.000 0.210 154 L C 1.957 178.902 176.870 0.126 0.000 1.092 154 L CA 1.435 56.215 54.840 -0.101 0.000 0.759 154 L CB -0.394 41.707 42.059 0.070 0.000 0.903 154 L HN 0.222 nan 8.230 nan 0.000 0.435 155 D N -0.876 119.665 120.400 0.234 0.000 2.103 155 D HA -0.208 4.432 4.640 0.000 0.000 0.199 155 D C 1.692 178.153 176.300 0.268 0.000 0.978 155 D CA 0.902 55.049 54.000 0.245 0.000 0.829 155 D CB -0.235 40.726 40.800 0.268 0.000 0.981 155 D HN 0.350 nan 8.370 nan 0.000 0.464 156 W N 1.606 122.981 121.300 0.125 0.000 2.318 156 W HA -0.276 4.384 4.660 0.000 0.000 0.313 156 W C 2.077 178.627 176.519 0.052 0.000 1.221 156 W CA 1.587 59.009 57.345 0.129 0.000 1.266 156 W CB -0.435 29.146 29.460 0.202 0.000 1.150 156 W HN -0.222 nan 8.180 nan 0.000 0.496 157 V N 0.340 120.531 119.914 0.460 0.000 2.252 157 V HA -0.403 3.717 4.120 0.000 0.000 0.249 157 V C 2.545 178.557 176.094 -0.136 0.000 1.056 157 V CA 2.420 64.797 62.300 0.128 0.000 1.022 157 V CB -1.595 30.282 31.823 0.090 0.000 0.641 157 V HN 0.415 nan 8.190 nan 0.000 0.445 158 S N -0.204 115.485 115.700 -0.018 0.000 2.368 158 S HA -0.207 4.263 4.470 0.000 0.000 0.225 158 S C 1.902 176.528 174.600 0.043 0.000 1.030 158 S CA 1.871 60.079 58.200 0.014 0.000 0.999 158 S CB -0.428 62.855 63.200 0.139 0.000 0.844 158 S HN 0.661 nan 8.310 nan 0.000 0.459 159 N N 0.864 119.573 118.700 0.014 0.000 2.106 159 N HA -0.031 4.709 4.740 0.000 0.000 0.188 159 N C 1.836 177.277 175.510 -0.114 0.000 1.029 159 N CA 1.835 54.886 53.050 0.002 0.000 0.848 159 N CB -1.291 37.199 38.487 0.005 0.000 1.007 159 N HN 0.410 nan 8.380 nan 0.000 0.423 160 T N 0.146 114.504 114.554 -0.326 0.000 2.803 160 T HA -0.081 4.269 4.350 0.000 0.000 0.269 160 T C 1.799 176.355 174.700 -0.239 0.000 1.052 160 T CA 1.387 63.241 62.100 -0.409 0.000 1.136 160 T CB -0.573 67.715 68.868 -0.968 0.000 0.864 160 T HN 0.401 nan 8.240 nan 0.000 0.467 161 G N -0.002 108.582 108.800 -0.361 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 1.116 175.988 174.900 -0.047 0.000 1.217 161 G CA 0.188 45.037 45.100 -0.419 0.000 0.799 161 G HN 0.428 nan 8.290 nan 0.000 0.538 162 Y N 1.788 122.086 120.300 -0.003 0.000 2.569 162 Y HA -0.039 4.511 4.550 0.000 0.000 0.293 162 Y C 3.144 179.045 175.900 0.001 0.000 1.144 162 Y CA 1.100 59.221 58.100 0.035 0.000 1.321 162 Y CB -0.616 37.844 38.460 0.000 0.000 0.982 162 Y HN 0.125 nan 8.280 nan 0.000 0.558 163 T N -1.366 113.206 114.554 0.029 0.000 2.881 163 T HA -0.193 4.157 4.350 0.000 0.000 0.270 163 T C 0.552 175.011 174.700 -0.403 0.000 1.068 163 T CA 1.407 63.339 62.100 -0.280 0.000 1.131 163 T CB -0.342 68.172 68.868 -0.590 0.000 0.871 163 T HN 0.363 nan 8.240 nan 0.000 0.479 164 Y N 0.547 120.991 120.300 0.240 0.000 2.681 164 Y HA 0.489 5.039 4.550 0.000 0.000 0.267 164 Y C 1.429 177.527 175.900 0.330 0.000 1.166 164 Y CA -0.275 57.994 58.100 0.282 0.000 1.209 164 Y CB 0.148 38.874 38.460 0.444 0.000 1.161 164 Y HN 0.314 nan 8.280 nan 0.000 0.534 165 G N 0.949 109.969 108.800 0.367 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 -0.802 174.346 174.900 0.413 0.000 1.237 165 G CA -0.676 44.636 45.100 0.352 0.000 0.954 165 G HN 0.274 nan 8.290 nan 0.000 0.580 166 N N 0.877 119.810 118.700 0.388 0.000 2.405 166 N HA 0.333 5.073 4.740 0.000 0.000 0.260 166 N C 0.934 176.652 175.510 0.346 0.000 1.152 166 N CA -0.300 52.952 53.050 0.337 0.000 0.948 166 N CB 0.220 38.967 38.487 0.433 0.000 1.111 166 N HN 0.486 nan 8.380 nan 0.000 0.485 167 F N 3.458 123.363 119.950 -0.074 0.000 2.408 167 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 167 F C 1.688 177.282 175.800 -0.343 0.000 1.090 167 F CA 1.064 58.956 58.000 -0.179 0.000 1.427 167 F CB -0.190 38.567 39.000 -0.405 0.000 1.070 167 F HN 0.749 nan 8.300 nan 0.000 0.549 168 H N -2.576 116.422 119.070 -0.120 0.000 2.460 168 H HA -0.249 4.307 4.556 0.000 0.000 0.297 168 H C 1.417 176.559 175.328 -0.311 0.000 1.103 168 H CA 1.694 57.613 56.048 -0.214 0.000 1.292 168 H CB -0.155 29.512 29.762 -0.158 0.000 1.376 168 H HN 0.295 nan 8.280 nan 0.000 0.531 169 Y N 0.170 120.475 120.300 0.009 0.000 2.546 169 Y HA -0.055 4.495 4.550 0.000 0.000 0.287 169 Y C 1.132 176.983 175.900 -0.083 0.000 1.158 169 Y CA -0.146 58.051 58.100 0.162 0.000 1.307 169 Y CB 0.056 38.756 38.460 0.400 0.000 1.036 169 Y HN 0.153 nan 8.280 nan 0.000 0.532 170 N N 2.629 120.888 118.700 -0.735 0.000 2.438 170 N HA -0.035 4.705 4.740 0.000 0.000 0.267 170 N C -1.793 173.139 175.510 -0.963 0.000 1.222 170 N CA -1.358 50.621 53.050 -1.785 0.000 0.930 170 N CB 1.049 38.124 38.487 -2.354 0.000 1.083 170 N HN 0.066 nan 8.380 nan 0.000 0.476 171 P HA -0.103 nan 4.420 nan 0.000 0.217 171 P C 0.752 177.832 177.300 -0.367 0.000 1.150 171 P CA 1.105 63.924 63.100 -0.469 0.000 0.832 171 P CB 0.119 31.391 31.700 -0.713 0.000 0.787 172 A N -0.468 122.095 122.820 -0.428 0.000 2.014 172 A HA -0.196 4.124 4.320 0.000 0.000 0.218 172 A C 2.381 179.898 177.584 -0.113 0.000 1.163 172 A CA 1.088 53.021 52.037 -0.174 0.000 0.652 172 A CB -1.801 17.175 19.000 -0.040 0.000 0.808 172 A HN 0.217 nan 8.150 nan 0.000 0.449 173 H N 0.066 118.941 119.070 -0.326 0.000 2.389 173 H HA -0.064 4.492 4.556 0.000 0.000 0.299 173 H C 1.892 177.115 175.328 -0.175 0.000 1.081 173 H CA 1.940 57.862 56.048 -0.210 0.000 1.345 173 H CB -0.151 29.409 29.762 -0.337 0.000 1.393 173 H HN 0.471 nan 8.280 nan 0.000 0.520 174 M N -0.072 119.465 119.600 -0.104 0.000 2.086 174 M HA -0.167 4.313 4.480 0.000 0.000 0.261 174 M C 2.632 178.786 176.300 -0.243 0.000 1.067 174 M CA 1.489 56.695 55.300 -0.156 0.000 1.116 174 M CB -0.379 32.142 32.600 -0.131 0.000 1.348 174 M HN 0.195 nan 8.290 nan 0.000 0.407 175 I N 0.483 120.890 120.570 -0.271 0.000 2.179 175 I HA -0.244 3.926 4.170 0.000 0.000 0.242 175 I C 2.808 178.771 176.117 -0.256 0.000 1.088 175 I CA 1.286 62.340 61.300 -0.410 0.000 1.357 175 I CB -0.635 36.972 38.000 -0.655 0.000 1.051 175 I HN 0.258 nan 8.210 nan 0.000 0.409 176 A N 0.936 123.731 122.820 -0.041 0.000 1.940 176 A HA -0.184 4.136 4.320 0.000 0.000 0.219 176 A C 2.307 180.010 177.584 0.197 0.000 1.176 176 A CA 1.585 53.770 52.037 0.247 0.000 0.631 176 A CB -0.837 18.314 19.000 0.253 0.000 0.814 176 A HN 0.418 nan 8.150 nan 0.000 0.446 177 I N -0.539 119.959 120.570 -0.120 0.000 2.315 177 I HA -0.186 3.984 4.170 0.000 0.000 0.248 177 I C 2.591 178.440 176.117 -0.446 0.000 1.117 177 I CA 1.257 62.356 61.300 -0.336 0.000 1.404 177 I CB -0.336 37.306 38.000 -0.598 0.000 1.071 177 I HN 0.220 nan 8.210 nan 0.000 0.419 178 S N 0.821 116.285 115.700 -0.395 0.000 2.383 178 S HA -0.164 4.306 4.470 0.000 0.000 0.229 178 S C 1.793 176.218 174.600 -0.292 0.000 1.030 178 S CA 1.542 59.517 58.200 -0.376 0.000 1.002 178 S CB -0.338 62.563 63.200 -0.499 0.000 0.829 178 S HN 0.258 nan 8.310 nan 0.000 0.467 179 F N 0.734 120.634 119.950 -0.084 0.000 2.084 179 F HA 0.035 4.563 4.527 0.000 0.000 0.296 179 F C 1.952 177.698 175.800 -0.089 0.000 1.111 179 F CA 0.558 58.502 58.000 -0.094 0.000 1.224 179 F CB -1.123 37.797 39.000 -0.134 0.000 0.991 179 F HN 0.115 nan 8.300 nan 0.000 0.471 180 F N -0.532 119.514 119.950 0.160 0.000 2.087 180 F HA -0.288 4.239 4.527 0.000 0.000 0.299 180 F C 2.372 178.347 175.800 0.291 0.000 1.100 180 F CA 1.448 59.542 58.000 0.156 0.000 1.226 180 F CB -0.984 38.050 39.000 0.058 0.000 0.983 180 F HN -0.111 nan 8.300 nan 0.000 0.479 181 F N 0.028 120.101 119.950 0.205 0.000 2.113 181 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 181 F C 2.641 178.484 175.800 0.073 0.000 1.103 181 F CA 1.563 59.628 58.000 0.108 0.000 1.248 181 F CB -1.843 37.186 39.000 0.049 0.000 0.999 181 F HN -0.109 nan 8.300 nan 0.000 0.475 182 T N -0.241 114.468 114.554 0.259 0.000 2.788 182 T HA -0.224 4.126 4.350 0.000 0.000 0.268 182 T C 1.774 176.557 174.700 0.138 0.000 1.044 182 T CA 1.658 63.849 62.100 0.152 0.000 1.139 182 T CB -0.490 68.437 68.868 0.098 0.000 0.867 182 T HN 0.226 nan 8.240 nan 0.000 0.454 183 N N 1.190 119.977 118.700 0.146 0.000 2.135 183 N HA -0.009 4.731 4.740 0.000 0.000 0.186 183 N C 1.979 177.551 175.510 0.103 0.000 1.027 183 N CA 1.289 54.395 53.050 0.095 0.000 0.849 183 N CB -0.379 38.133 38.487 0.043 0.000 1.002 183 N HN 0.303 nan 8.380 nan 0.000 0.425 184 A N 1.072 123.980 122.820 0.146 0.000 1.908 184 A HA -0.123 4.197 4.320 0.000 0.000 0.218 184 A C 2.294 179.935 177.584 0.096 0.000 1.181 184 A CA 1.226 53.339 52.037 0.128 0.000 0.627 184 A CB -1.100 17.993 19.000 0.154 0.000 0.818 184 A HN 0.478 nan 8.150 nan 0.000 0.445 185 L N -0.684 120.598 121.223 0.098 0.000 1.990 185 L HA -0.272 4.068 4.340 0.000 0.000 0.213 185 L C 2.870 179.794 176.870 0.089 0.000 1.072 185 L CA 1.850 56.741 54.840 0.085 0.000 0.755 185 L CB -0.427 41.685 42.059 0.089 0.000 0.889 185 L HN 0.434 nan 8.230 nan 0.000 0.432 186 A N -0.737 122.130 122.820 0.079 0.000 1.930 186 A HA -0.215 4.105 4.320 0.000 0.000 0.217 186 A C 2.082 179.701 177.584 0.059 0.000 1.175 186 A CA 1.611 53.680 52.037 0.054 0.000 0.627 186 A CB -0.631 18.383 19.000 0.023 0.000 0.815 186 A HN 0.478 nan 8.150 nan 0.000 0.443 187 L N -0.373 120.890 121.223 0.065 0.000 2.056 187 L HA 0.016 4.356 4.340 0.000 0.000 0.207 187 L C 2.686 179.608 176.870 0.087 0.000 1.078 187 L CA 1.906 56.794 54.840 0.079 0.000 0.749 187 L CB -0.715 41.387 42.059 0.072 0.000 0.901 187 L HN 0.343 nan 8.230 nan 0.000 0.433 188 A N -0.046 122.821 122.820 0.077 0.000 1.869 188 A HA -0.253 4.067 4.320 0.000 0.000 0.218 188 A C 2.253 179.887 177.584 0.083 0.000 1.203 188 A CA 2.420 54.499 52.037 0.070 0.000 0.638 188 A CB -1.153 17.887 19.000 0.068 0.000 0.831 188 A HN 0.488 nan 8.150 nan 0.000 0.450 189 L N -1.753 119.543 121.223 0.120 0.000 1.970 189 L HA -0.270 4.070 4.340 0.000 0.000 0.212 189 L C 2.742 179.691 176.870 0.132 0.000 1.071 189 L CA 2.142 57.087 54.840 0.175 0.000 0.751 189 L CB -0.941 41.261 42.059 0.239 0.000 0.889 189 L HN 0.703 nan 8.230 nan 0.000 0.432 190 H N 0.147 119.212 119.070 -0.009 0.000 2.289 190 H HA -0.158 4.397 4.556 -0.000 0.000 0.296 190 H C 2.055 177.363 175.328 -0.033 0.000 1.091 190 H CA 1.834 57.842 56.048 -0.066 0.000 1.274 190 H CB -0.659 29.022 29.762 -0.135 0.000 1.364 190 H HN 0.244 nan 8.280 nan 0.000 0.490 191 G N -0.130 108.603 108.800 -0.112 0.000 2.469 191 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 191 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 191 G C 1.925 176.735 174.900 -0.150 0.000 1.150 191 G CA 1.466 46.459 45.100 -0.180 0.000 0.763 191 G HN 0.678 nan 8.290 nan 0.000 0.561 192 A N -0.017 122.761 122.820 -0.071 0.000 1.930 192 A HA 0.174 4.494 4.320 0.000 0.000 0.217 192 A C 2.355 179.875 177.584 -0.108 0.000 1.175 192 A CA 1.505 53.503 52.037 -0.065 0.000 0.627 192 A CB -0.384 18.608 19.000 -0.014 0.000 0.815 192 A HN 0.356 nan 8.150 nan 0.000 0.443 193 L N -0.125 121.050 121.223 -0.080 0.000 1.994 193 L HA -0.136 4.204 4.340 0.000 0.000 0.208 193 L C 2.523 179.316 176.870 -0.128 0.000 1.071 193 L CA 1.928 56.717 54.840 -0.085 0.000 0.745 193 L CB -0.499 41.592 42.059 0.054 0.000 0.892 193 L HN 0.186 nan 8.230 nan 0.000 0.431 194 V N -0.568 119.240 119.914 -0.177 0.000 2.295 194 V HA -0.322 3.798 4.120 0.000 0.000 0.246 194 V C 2.517 178.535 176.094 -0.126 0.000 1.049 194 V CA 1.962 64.168 62.300 -0.158 0.000 1.024 194 V CB -0.560 31.117 31.823 -0.245 0.000 0.648 194 V HN 0.400 nan 8.190 nan 0.000 0.447 195 L N 0.767 121.910 121.223 -0.134 0.000 2.017 195 L HA -0.185 4.155 4.340 0.000 0.000 0.208 195 L C 2.774 179.582 176.870 -0.104 0.000 1.073 195 L CA 2.045 56.823 54.840 -0.102 0.000 0.745 195 L CB -0.678 41.327 42.059 -0.090 0.000 0.894 195 L HN 0.596 nan 8.230 nan 0.000 0.432 196 S N -0.325 115.297 115.700 -0.130 0.000 2.419 196 S HA -0.145 4.325 4.470 0.000 0.000 0.233 196 S C 2.021 176.538 174.600 -0.139 0.000 1.016 196 S CA 0.865 58.976 58.200 -0.148 0.000 0.974 196 S CB -0.313 62.752 63.200 -0.225 0.000 0.786 196 S HN 0.381 nan 8.310 nan 0.000 0.492 197 A N 1.868 124.613 122.820 -0.126 0.000 1.874 197 A HA 0.546 4.866 4.320 0.000 0.000 0.214 197 A C 2.488 180.014 177.584 -0.096 0.000 1.189 197 A CA 1.201 53.173 52.037 -0.108 0.000 0.615 197 A CB -1.319 17.642 19.000 -0.066 0.000 0.830 197 A HN 0.820 nan 8.150 nan 0.000 0.443 198 A N -0.378 122.394 122.820 -0.080 0.000 2.014 198 A HA -0.013 4.307 4.320 0.000 0.000 0.218 198 A C 0.918 178.463 177.584 -0.065 0.000 1.163 198 A CA 0.873 52.871 52.037 -0.065 0.000 0.652 198 A CB -0.214 18.752 19.000 -0.056 0.000 0.808 198 A HN 0.514 nan 8.150 nan 0.000 0.449 199 N N 0.699 119.356 118.700 -0.072 0.000 2.844 199 N HA 0.247 4.987 4.740 0.000 0.000 0.268 199 N C -2.931 172.536 175.510 -0.071 0.000 1.574 199 N CA -0.906 52.106 53.050 -0.063 0.000 0.838 199 N CB 1.144 39.597 38.487 -0.055 0.000 1.177 199 N HN 0.246 nan 8.380 nan 0.000 0.495 200 P HA 0.048 nan 4.420 nan 0.000 0.296 200 P C 0.246 177.510 177.300 -0.060 0.000 1.295 200 P CA -0.096 62.955 63.100 -0.082 0.000 0.754 200 P CB 0.894 32.537 31.700 -0.096 0.000 1.311 201 E N -0.514 119.655 120.200 -0.053 0.000 2.418 201 E HA 0.003 4.353 4.350 0.000 0.000 0.261 201 E C 0.206 176.786 176.600 -0.033 0.000 1.070 201 E CA -0.270 56.108 56.400 -0.036 0.000 0.931 201 E CB 0.213 29.897 29.700 -0.027 0.000 0.954 201 E HN 0.211 nan 8.360 nan 0.000 0.439 202 K N 0.714 121.099 120.400 -0.025 0.000 2.466 202 K HA -0.048 4.272 4.320 0.000 0.000 0.278 202 K C 0.739 177.327 176.600 -0.020 0.000 1.048 202 K CA 1.190 57.464 56.287 -0.022 0.000 1.088 202 K CB -0.219 32.272 32.500 -0.016 0.000 0.884 202 K HN 0.693 nan 8.250 nan 0.000 0.478 203 G N 3.008 111.796 108.800 -0.021 0.000 2.176 203 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 203 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 203 G C -0.104 174.783 174.900 -0.022 0.000 0.979 203 G CA 0.240 45.329 45.100 -0.018 0.000 0.641 203 G HN 0.576 nan 8.290 nan 0.000 0.530 204 K N 0.787 121.170 120.400 -0.029 0.000 2.090 204 K HA 0.435 4.755 4.320 0.000 0.000 0.250 204 K C 0.343 176.916 176.600 -0.045 0.000 1.004 204 K CA -0.469 55.796 56.287 -0.036 0.000 0.919 204 K CB 0.879 33.351 32.500 -0.046 0.000 1.045 204 K HN 0.430 nan 8.250 nan 0.000 0.471 205 E N 1.310 121.481 120.200 -0.049 0.000 2.343 205 E HA 0.101 4.451 4.350 0.000 0.000 0.269 205 E C -0.154 176.395 176.600 -0.085 0.000 1.047 205 E CA -0.291 56.077 56.400 -0.052 0.000 0.874 205 E CB 0.704 30.381 29.700 -0.038 0.000 1.033 205 E HN 0.286 nan 8.360 nan 0.000 0.409 206 M N 2.560 122.117 119.600 -0.072 0.000 2.274 206 M HA -0.105 4.375 4.480 0.000 0.000 0.377 206 M C 0.503 176.725 176.300 -0.131 0.000 1.428 206 M CA 0.704 55.953 55.300 -0.085 0.000 0.907 206 M CB 0.055 32.623 32.600 -0.054 0.000 1.974 206 M HN 0.351 nan 8.290 nan 0.000 0.479 207 R N 1.510 121.889 120.500 -0.201 0.000 2.822 207 R HA 0.266 4.606 4.340 0.000 0.000 0.277 207 R C 0.184 176.417 176.300 -0.112 0.000 1.102 207 R CA 0.283 56.159 56.100 -0.374 0.000 1.207 207 R CB 0.531 30.579 30.300 -0.420 0.000 1.139 207 R HN 0.746 nan 8.270 nan 0.000 0.557 208 T N -2.361 112.247 114.554 0.090 0.000 2.942 208 T HA 0.417 4.767 4.350 0.000 0.000 0.289 208 T C -2.073 172.741 174.700 0.191 0.000 1.044 208 T CA -1.979 60.239 62.100 0.197 0.000 1.023 208 T CB 1.876 70.904 68.868 0.266 0.000 1.123 208 T HN 0.316 nan 8.240 nan 0.000 0.512 209 P HA -0.040 nan 4.420 nan 0.000 0.221 209 P C 0.514 177.863 177.300 0.081 0.000 1.145 209 P CA 1.031 64.181 63.100 0.083 0.000 0.795 209 P CB -0.084 31.648 31.700 0.053 0.000 0.775 210 D N -1.553 118.889 120.400 0.070 0.000 2.178 210 D HA -0.153 4.487 4.640 0.000 0.000 0.202 210 D C 1.782 178.074 176.300 -0.013 0.000 0.974 210 D CA 1.188 55.189 54.000 0.002 0.000 0.841 210 D CB -0.941 39.825 40.800 -0.057 0.000 0.953 210 D HN 0.346 nan 8.370 nan 0.000 0.478 211 H N 0.142 119.242 119.070 0.049 0.000 2.389 211 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 211 H C 1.989 177.389 175.328 0.119 0.000 1.081 211 H CA 1.089 57.179 56.048 0.071 0.000 1.345 211 H CB 0.136 29.925 29.762 0.044 0.000 1.393 211 H HN 0.173 nan 8.280 nan 0.000 0.520 212 Q N 0.058 119.987 119.800 0.215 0.000 2.046 212 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 212 Q C 1.455 177.601 176.000 0.244 0.000 0.975 212 Q CA 1.299 57.227 55.803 0.208 0.000 0.836 212 Q CB 0.174 28.990 28.738 0.129 0.000 0.896 212 Q HN 0.504 nan 8.270 nan 0.000 0.428 213 D N -0.157 120.326 120.400 0.139 0.000 2.144 213 D HA -0.096 4.544 4.640 0.000 0.000 0.200 213 D C 1.819 178.186 176.300 0.111 0.000 0.978 213 D CA 1.338 55.389 54.000 0.086 0.000 0.833 213 D CB -0.110 40.700 40.800 0.017 0.000 0.961 213 D HN 0.186 nan 8.370 nan 0.000 0.470 214 T N 0.393 115.010 114.554 0.106 0.000 2.812 214 T HA -0.117 4.233 4.350 0.000 0.000 0.264 214 T C 1.722 176.490 174.700 0.113 0.000 1.042 214 T CA 0.425 62.569 62.100 0.074 0.000 1.140 214 T CB -0.473 68.409 68.868 0.023 0.000 0.870 214 T HN 0.127 nan 8.240 nan 0.000 0.445 215 F N 0.819 120.807 119.950 0.063 0.000 2.192 215 F HA -0.091 4.436 4.527 -0.000 0.000 0.301 215 F C 1.631 177.405 175.800 -0.044 0.000 1.079 215 F CA 1.133 59.147 58.000 0.023 0.000 1.303 215 F CB -0.362 38.668 39.000 0.051 0.000 1.024 215 F HN 0.100 nan 8.300 nan 0.000 0.494 216 F N 0.302 120.279 119.950 0.044 0.000 2.387 216 F HA 0.094 4.621 4.527 0.000 0.000 0.294 216 F C 2.378 178.120 175.800 -0.097 0.000 1.093 216 F CA 0.803 58.776 58.000 -0.045 0.000 1.420 216 F CB -0.290 38.749 39.000 0.065 0.000 1.086 216 F HN -0.261 nan 8.300 nan 0.000 0.531 217 R N -0.063 120.488 120.500 0.085 0.000 2.115 217 R HA -0.130 4.210 4.340 0.000 0.000 0.230 217 R C 1.479 177.756 176.300 -0.038 0.000 1.111 217 R CA 1.465 57.589 56.100 0.040 0.000 0.976 217 R CB -0.524 29.794 30.300 0.030 0.000 0.870 217 R HN 0.205 nan 8.270 nan 0.000 0.445 218 D N 0.819 121.151 120.400 -0.114 0.000 2.117 218 D HA -0.124 4.516 4.640 0.000 0.000 0.197 218 D C 1.759 177.915 176.300 -0.240 0.000 0.987 218 D CA 0.805 54.704 54.000 -0.167 0.000 0.829 218 D CB -0.029 40.648 40.800 -0.205 0.000 0.961 218 D HN 0.005 nan 8.370 nan 0.000 0.460 219 L N 0.030 121.017 121.223 -0.393 0.000 2.007 219 L HA -0.062 4.278 4.340 0.000 0.000 0.205 219 L C 1.894 178.639 176.870 -0.208 0.000 1.073 219 L CA 1.397 55.971 54.840 -0.443 0.000 0.744 219 L CB -0.175 41.389 42.059 -0.824 0.000 0.898 219 L HN 0.098 nan 8.230 nan 0.000 0.435 220 V N -4.250 115.611 119.914 -0.089 0.000 3.330 220 V HA 0.583 4.703 4.120 0.000 0.000 0.309 220 V C 0.958 177.111 176.094 0.099 0.000 1.481 220 V CA 0.241 62.564 62.300 0.038 0.000 1.068 220 V CB -0.109 31.796 31.823 0.137 0.000 0.935 220 V HN 0.575 nan 8.190 nan 0.000 0.453 221 G N -0.044 108.808 108.800 0.088 0.000 2.137 221 G HA2 -0.284 3.676 3.960 0.000 0.000 0.237 221 G HA3 -0.284 3.676 3.960 0.000 0.000 0.237 221 G C -0.400 174.639 174.900 0.232 0.000 1.002 221 G CA 0.658 45.825 45.100 0.112 0.000 0.702 221 G HN 1.686 nan 8.290 nan 0.000 0.515 222 Y N -0.709 119.644 120.300 0.087 0.000 2.583 222 Y HA 0.551 5.101 4.550 0.000 0.000 0.330 222 Y C -1.096 174.875 175.900 0.119 0.000 1.185 222 Y CA -0.504 57.646 58.100 0.082 0.000 1.107 222 Y CB 1.217 39.711 38.460 0.057 0.000 1.344 222 Y HN 0.748 nan 8.280 nan 0.000 0.463 223 S N 6.186 121.264 115.700 -1.038 0.000 2.733 223 S HA 0.373 4.843 4.470 0.000 0.000 0.294 223 S C 0.174 174.123 174.600 -1.085 0.000 1.149 223 S CA -0.587 57.153 58.200 -0.766 0.000 1.034 223 S CB 0.942 63.967 63.200 -0.292 0.000 1.015 223 S HN 0.860 nan 8.310 nan 0.000 0.486 224 I N 4.643 124.807 120.570 -0.676 0.000 2.756 224 I HA 0.217 4.387 4.170 0.000 0.000 0.262 224 I C 0.988 176.998 176.117 -0.178 0.000 1.225 224 I CA 1.634 62.783 61.300 -0.252 0.000 1.472 224 I CB -0.393 37.605 38.000 -0.005 0.000 1.094 224 I HN 1.048 nan 8.210 nan 0.000 0.454 225 G N -0.364 108.313 108.800 -0.205 0.000 2.730 225 G HA2 -0.292 3.668 3.960 0.000 0.000 0.686 225 G HA3 -0.292 3.668 3.960 0.000 0.000 0.686 225 G C 0.511 175.377 174.900 -0.057 0.000 1.343 225 G CA -0.042 44.995 45.100 -0.106 0.000 0.826 225 G HN 0.356 nan 8.290 nan 0.000 0.582 226 T N -1.151 113.403 114.554 -0.000 0.000 2.759 226 T HA -0.137 4.213 4.350 0.000 0.000 0.269 226 T C 2.456 177.236 174.700 0.133 0.000 1.042 226 T CA 2.457 64.605 62.100 0.080 0.000 1.140 226 T CB -0.123 68.798 68.868 0.088 0.000 0.864 226 T HN 1.412 nan 8.240 nan 0.000 0.455 227 L N 1.624 122.880 121.223 0.055 0.000 2.131 227 L HA 0.383 4.723 4.340 0.000 0.000 0.206 227 L C 2.658 179.549 176.870 0.034 0.000 1.087 227 L CA 1.741 56.608 54.840 0.045 0.000 0.767 227 L CB -1.210 40.849 42.059 -0.001 0.000 0.917 227 L HN 0.384 nan 8.230 nan 0.000 0.441 228 G N -0.005 108.794 108.800 -0.003 0.000 2.480 228 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 228 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 228 G C 1.578 176.434 174.900 -0.073 0.000 1.200 228 G CA 1.015 46.100 45.100 -0.025 0.000 0.782 228 G HN 0.389 nan 8.290 nan 0.000 0.554 229 I N 0.718 121.195 120.570 -0.154 0.000 2.423 229 I HA -0.145 4.025 4.170 0.000 0.000 0.254 229 I C 2.342 178.206 176.117 -0.422 0.000 1.151 229 I CA 1.279 62.395 61.300 -0.307 0.000 1.421 229 I CB -0.385 37.351 38.000 -0.440 0.000 1.079 229 I HN 0.316 nan 8.210 nan 0.000 0.431 230 H N -0.747 118.186 119.070 -0.228 0.000 2.415 230 H HA 0.099 4.656 4.556 0.000 0.000 0.297 230 H C 2.329 177.575 175.328 -0.136 0.000 1.048 230 H CA 1.076 56.998 56.048 -0.210 0.000 1.365 230 H CB -0.001 29.651 29.762 -0.184 0.000 1.421 230 H HN 0.205 nan 8.280 nan 0.000 0.533 231 R N -0.139 120.356 120.500 -0.007 0.000 2.092 231 R HA -0.081 4.259 4.340 0.000 0.000 0.231 231 R C 1.886 178.162 176.300 -0.041 0.000 1.119 231 R CA 0.808 56.896 56.100 -0.021 0.000 0.970 231 R CB -0.214 30.076 30.300 -0.015 0.000 0.864 231 R HN 0.163 nan 8.270 nan 0.000 0.440 232 L N 0.358 121.544 121.223 -0.060 0.000 1.994 232 L HA -0.049 4.291 4.340 0.000 0.000 0.208 232 L C 2.170 179.000 176.870 -0.066 0.000 1.071 232 L CA 2.241 57.047 54.840 -0.057 0.000 0.745 232 L CB -1.155 40.862 42.059 -0.070 0.000 0.892 232 L HN 0.197 nan 8.230 nan 0.000 0.431 233 G N -0.407 108.333 108.800 -0.100 0.000 2.514 233 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 233 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 233 G C 1.619 176.478 174.900 -0.068 0.000 1.198 233 G CA 1.114 46.162 45.100 -0.087 0.000 0.780 233 G HN 0.431 nan 8.290 nan 0.000 0.565 234 L N -0.047 121.142 121.223 -0.057 0.000 2.043 234 L HA -0.041 4.299 4.340 0.000 0.000 0.212 234 L C 2.605 179.413 176.870 -0.104 0.000 1.075 234 L CA 1.776 56.585 54.840 -0.052 0.000 0.752 234 L CB -0.508 41.543 42.059 -0.012 0.000 0.891 234 L HN 0.229 nan 8.230 nan 0.000 0.432 235 L N -1.421 119.741 121.223 -0.102 0.000 2.023 235 L HA -0.137 4.203 4.340 0.000 0.000 0.205 235 L C 2.357 179.103 176.870 -0.207 0.000 1.073 235 L CA 1.543 56.296 54.840 -0.144 0.000 0.745 235 L CB -0.399 41.602 42.059 -0.096 0.000 0.900 235 L HN 0.239 nan 8.230 nan 0.000 0.435 236 L N -1.393 119.746 121.223 -0.140 0.000 2.013 236 L HA -0.279 4.061 4.340 0.000 0.000 0.212 236 L C 2.547 179.280 176.870 -0.228 0.000 1.073 236 L CA 1.551 56.313 54.840 -0.131 0.000 0.753 236 L CB -0.820 41.255 42.059 0.027 0.000 0.890 236 L HN 0.255 nan 8.230 nan 0.000 0.432 237 S N 0.178 115.771 115.700 -0.178 0.000 2.354 237 S HA -0.183 4.287 4.470 0.000 0.000 0.219 237 S C 1.934 176.399 174.600 -0.225 0.000 1.035 237 S CA 1.379 59.463 58.200 -0.194 0.000 1.037 237 S CB -0.477 62.657 63.200 -0.110 0.000 0.956 237 S HN 0.297 nan 8.310 nan 0.000 0.428 238 L N 1.163 122.233 121.223 -0.255 0.000 2.187 238 L HA -0.115 4.225 4.340 0.000 0.000 0.213 238 L C 2.424 179.190 176.870 -0.173 0.000 1.100 238 L CA 0.923 55.560 54.840 -0.340 0.000 0.765 238 L CB -0.638 41.024 42.059 -0.662 0.000 0.904 238 L HN 0.293 nan 8.230 nan 0.000 0.437 239 S N -0.260 115.260 115.700 -0.300 0.000 2.377 239 S HA -0.019 4.451 4.470 0.000 0.000 0.223 239 S C 2.251 176.760 174.600 -0.152 0.000 1.030 239 S CA 0.865 58.852 58.200 -0.355 0.000 0.970 239 S CB -0.077 62.526 63.200 -0.995 0.000 0.830 239 S HN 0.471 nan 8.310 nan 0.000 0.473 240 A N 1.349 124.000 122.820 -0.282 0.000 1.884 240 A HA -0.131 4.189 4.320 0.000 0.000 0.219 240 A C 2.303 179.932 177.584 0.076 0.000 1.197 240 A CA 1.931 53.836 52.037 -0.219 0.000 0.637 240 A CB -1.116 17.193 19.000 -1.152 0.000 0.827 240 A HN 0.344 nan 8.150 nan 0.000 0.450 241 V N -1.502 118.448 119.914 0.060 0.000 2.515 241 V HA -0.179 3.941 4.120 0.000 0.000 0.250 241 V C 2.212 178.455 176.094 0.247 0.000 1.058 241 V CA 1.859 64.310 62.300 0.252 0.000 1.064 241 V CB -0.794 31.177 31.823 0.247 0.000 0.675 241 V HN 0.638 nan 8.190 nan 0.000 0.461 242 F N 0.078 120.092 119.950 0.107 0.000 2.146 242 F HA -0.153 4.374 4.527 0.000 0.000 0.298 242 F C 1.924 177.644 175.800 -0.133 0.000 1.096 242 F CA 1.694 59.679 58.000 -0.025 0.000 1.275 242 F CB -0.268 38.655 39.000 -0.127 0.000 1.008 242 F HN 0.162 nan 8.300 nan 0.000 0.480 243 F N -0.016 120.035 119.950 0.169 0.000 2.367 243 F HA -0.069 4.458 4.527 0.000 0.000 0.298 243 F C 2.623 178.436 175.800 0.022 0.000 1.094 243 F CA 1.213 59.264 58.000 0.086 0.000 1.409 243 F CB -0.962 38.181 39.000 0.238 0.000 1.064 243 F HN -0.124 nan 8.300 nan 0.000 0.528 244 S N -0.061 115.790 115.700 0.252 0.000 2.368 244 S HA -0.185 4.285 4.470 0.000 0.000 0.225 244 S C 2.409 177.073 174.600 0.106 0.000 1.030 244 S CA 1.089 59.412 58.200 0.206 0.000 0.999 244 S CB -0.636 62.730 63.200 0.277 0.000 0.844 244 S HN 0.363 nan 8.310 nan 0.000 0.459 245 A N 1.354 124.178 122.820 0.006 0.000 1.877 245 A HA -0.074 4.246 4.320 0.000 0.000 0.216 245 A C 2.125 179.654 177.584 -0.093 0.000 1.186 245 A CA 1.483 53.490 52.037 -0.050 0.000 0.620 245 A CB -0.842 18.059 19.000 -0.164 0.000 0.822 245 A HN 0.417 nan 8.150 nan 0.000 0.443 246 L N 0.661 121.740 121.223 -0.239 0.000 2.012 246 L HA -0.238 4.102 4.340 0.000 0.000 0.210 246 L C 2.790 179.631 176.870 -0.049 0.000 1.073 246 L CA 2.574 57.289 54.840 -0.209 0.000 0.748 246 L CB -0.835 41.055 42.059 -0.283 0.000 0.891 246 L HN 0.693 nan 8.230 nan 0.000 0.431 247 C N -1.453 117.851 119.300 0.007 0.000 2.419 247 C HA -0.110 4.350 4.460 0.000 0.000 0.281 247 C C 2.460 177.504 174.990 0.089 0.000 1.336 247 C CA 0.532 59.541 59.018 -0.016 0.000 1.770 247 C CB -0.928 26.821 27.740 0.014 0.000 1.929 247 C HN 0.587 nan 8.230 nan 0.000 0.509 248 M N 0.465 120.154 119.600 0.148 0.000 2.325 248 M HA 0.172 4.652 4.480 0.000 0.000 0.265 248 M C 2.105 178.498 176.300 0.156 0.000 1.094 248 M CA 0.935 56.358 55.300 0.205 0.000 1.161 248 M CB -1.372 31.362 32.600 0.223 0.000 1.358 248 M HN 0.434 nan 8.290 nan 0.000 0.446 249 I N 1.706 122.339 120.570 0.106 0.000 2.423 249 I HA -0.229 3.941 4.170 0.000 0.000 0.254 249 I C 2.063 178.232 176.117 0.086 0.000 1.151 249 I CA 1.184 62.539 61.300 0.093 0.000 1.421 249 I CB -0.335 37.689 38.000 0.040 0.000 1.079 249 I HN 0.334 nan 8.210 nan 0.000 0.431 250 I N -3.603 117.019 120.570 0.088 0.000 3.030 250 I HA 0.049 4.219 4.170 0.000 0.000 0.270 250 I C 0.796 177.029 176.117 0.193 0.000 1.211 250 I CA 0.252 61.625 61.300 0.121 0.000 1.479 250 I CB -1.047 37.015 38.000 0.103 0.000 1.105 250 I HN -0.071 nan 8.210 nan 0.000 0.447 251 T N 2.516 117.187 114.554 0.195 0.000 2.761 251 T HA 0.447 4.797 4.350 0.000 0.000 0.296 251 T C 1.006 175.726 174.700 0.033 0.000 0.934 251 T CA 0.860 63.053 62.100 0.154 0.000 1.091 251 T CB 0.886 69.876 68.868 0.203 0.000 0.896 251 T HN 0.734 nan 8.240 nan 0.000 0.515 252 G N 3.131 111.950 108.800 0.032 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 0.944 175.909 174.900 0.109 0.000 0.984 252 G CA 0.967 46.139 45.100 0.121 0.000 0.633 252 G HN 0.859 nan 8.290 nan 0.000 0.525 253 T N -1.325 113.308 114.554 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 63.442 62.100 0.118 0.000 1.246 253 T CB -0.290 68.629 68.868 0.085 0.000 1.007 253 T HN 1.080 nan 8.240 nan 0.000 0.414 254 I N -3.549 117.119 120.570 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 -0.774 60.614 61.300 0.146 0.000 1.125 254 I CB 0.629 38.702 38.000 0.122 0.000 1.034 254 I HN 0.290 nan 8.210 nan 0.000 0.401 255 W N 2.717 123.941 121.300 -0.127 0.000 2.884 255 W HA 0.317 4.977 4.660 0.000 0.000 0.336 255 W C -1.482 174.883 176.519 -0.258 0.000 1.038 255 W CA -0.892 56.215 57.345 -0.397 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 1.383 120.980 119.950 -0.587 0.000 2.729 256 F HA 0.370 4.897 4.527 -0.000 0.000 0.315 256 F C 0.378 175.960 175.800 -0.363 0.000 1.102 256 F CA -0.519 57.328 58.000 -0.254 0.000 1.204 256 F CB -0.209 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 0.315 120.090 120.400 -1.041 0.000 2.567 257 D HA 0.182 4.822 4.640 0.000 0.000 0.275 257 D C 0.015 176.247 176.300 -0.114 0.000 1.195 257 D CA -0.343 53.294 54.000 -0.605 0.000 1.087 257 D CB 0.407 40.644 40.800 -0.938 0.000 1.165 257 D HN 0.030 nan 8.370 nan 0.000 0.609 258 Q N -0.091 119.762 119.800 0.089 0.000 2.304 258 Q HA 0.031 4.371 4.340 0.000 0.000 0.260 258 Q C 0.750 177.053 176.000 0.505 0.000 0.965 258 Q CA 0.000 55.978 55.803 0.292 0.000 0.898 258 Q CB 0.983 29.850 28.738 0.215 0.000 1.196 258 Q HN 0.558 nan 8.270 nan 0.000 0.402 259 W N 1.854 123.487 121.300 0.556 0.000 2.363 259 W HA -0.185 4.475 4.660 0.000 0.000 0.296 259 W C 2.059 178.811 176.519 0.388 0.000 1.212 259 W CA 0.858 58.417 57.345 0.358 0.000 1.260 259 W CB 0.059 29.600 29.460 0.135 0.000 1.131 259 W HN 0.562 nan 8.180 nan 0.000 0.530 260 V N 0.603 120.798 119.914 0.468 0.000 2.469 260 V HA -0.288 3.832 4.120 0.000 0.000 0.251 260 V C 1.593 177.937 176.094 0.416 0.000 1.064 260 V CA 2.458 64.825 62.300 0.112 0.000 1.066 260 V CB -0.454 31.084 31.823 -0.476 0.000 0.667 260 V HN 0.046 nan 8.190 nan 0.000 0.461 261 D N -1.299 119.346 120.400 0.409 0.000 2.269 261 D HA -0.154 4.486 4.640 0.000 0.000 0.208 261 D C 1.558 178.121 176.300 0.438 0.000 0.963 261 D CA 1.181 55.405 54.000 0.374 0.000 0.864 261 D CB -0.262 40.740 40.800 0.337 0.000 0.936 261 D HN 0.820 nan 8.370 nan 0.000 0.505 262 W N 0.108 121.535 121.300 0.213 0.000 2.421 262 W HA -0.169 4.491 4.660 0.000 0.000 0.270 262 W C 1.130 177.676 176.519 0.045 0.000 1.233 262 W CA 0.720 57.973 57.345 -0.154 0.000 1.226 262 W CB -0.445 28.500 29.460 -0.860 0.000 1.121 262 W HN -0.040 nan 8.180 nan 0.000 0.579 263 W N 0.453 121.941 121.300 0.313 0.000 2.800 263 W HA -0.009 4.651 4.660 0.000 0.000 0.249 263 W C 2.299 178.749 176.519 -0.115 0.000 1.294 263 W CA 0.801 58.194 57.345 0.079 0.000 1.402 263 W CB -0.679 28.904 29.460 0.203 0.000 1.126 263 W HN -0.039 nan 8.180 nan 0.000 0.652 264 Q N 0.292 120.173 119.800 0.134 0.000 2.291 264 Q HA -0.206 4.134 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 1.601 57.444 55.803 0.066 0.000 0.875 264 Q CB -0.671 28.125 28.738 0.097 0.000 0.927 264 Q HN 0.638 nan 8.270 nan 0.000 0.450 265 W N 0.092 121.292 121.300 -0.167 0.000 2.333 265 W HA -0.246 4.414 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 -0.215 0.000 1.278 265 W CB -1.413 27.770 29.460 -0.462 0.000 1.154 265 W HN 0.298 nan 8.180 nan 0.000 0.486 266 W N 2.157 122.618 121.300 -1.399 0.000 2.329 266 W HA -0.244 4.416 4.660 0.000 0.000 0.324 266 W C 2.382 178.638 176.519 -0.438 0.000 1.222 266 W CA 2.618 59.177 57.345 -1.310 0.000 1.270 266 W CB -0.993 27.750 29.460 -1.196 0.000 1.167 266 W HN -0.170 nan 8.180 nan 0.000 0.467 267 V N 1.904 121.689 119.914 -0.216 0.000 2.867 267 V HA -0.215 3.905 4.120 0.000 0.000 0.260 267 V C 1.564 177.572 176.094 -0.143 0.000 1.099 267 V CA 1.859 64.029 62.300 -0.218 0.000 1.122 267 V CB -0.522 31.266 31.823 -0.060 0.000 0.708 267 V HN 0.091 nan 8.190 nan 0.000 0.490 268 K N -0.040 120.283 120.400 -0.128 0.000 2.576 268 K HA 0.322 4.642 4.320 0.000 0.000 0.209 268 K C -0.083 176.401 176.600 -0.193 0.000 1.049 268 K CA -0.273 55.957 56.287 -0.095 0.000 1.140 268 K CB 0.278 32.748 32.500 -0.050 0.000 0.871 268 K HN 0.393 nan 8.250 nan 0.000 0.479 269 L N 2.236 123.248 121.223 -0.350 0.000 2.455 269 L HA 0.063 4.403 4.340 0.000 0.000 0.272 269 L C -1.368 174.983 176.870 -0.865 0.000 1.174 269 L CA -1.483 52.840 54.840 -0.861 0.000 0.869 269 L CB 0.523 41.579 42.059 -1.671 0.000 1.130 269 L HN -0.030 nan 8.230 nan 0.000 0.474 270 P HA -0.173 nan 4.420 nan 0.000 0.221 270 P C 0.979 178.157 177.300 -0.204 0.000 1.145 270 P CA 1.262 64.185 63.100 -0.294 0.000 0.795 270 P CB -0.026 31.609 31.700 -0.109 0.000 0.775 271 W N -1.020 120.044 121.300 -0.394 0.000 2.595 271 W HA 0.039 4.699 4.660 -0.000 0.000 0.257 271 W C 0.799 177.178 176.519 -0.232 0.000 1.267 271 W CA 0.282 57.395 57.345 -0.387 0.000 1.300 271 W CB -1.903 27.197 29.460 -0.599 0.000 1.120 271 W HN 0.289 nan 8.180 nan 0.000 0.618 272 W N -2.073 119.184 121.300 -0.071 0.000 1.807 272 W HA 0.677 5.337 4.660 -0.000 0.000 0.251 272 W C 1.572 178.005 176.519 -0.143 0.000 0.848 272 W CA -0.930 56.362 57.345 -0.088 0.000 1.157 272 W CB -1.244 28.149 29.460 -0.113 0.000 0.992 272 W HN -0.173 nan 8.180 nan 0.000 0.506 273 A N 2.187 125.112 122.820 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 2.433 54.512 52.037 0.070 0.000 0.633 273 A CB -0.913 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 -1.137 117.587 118.700 0.041 0.000 2.236 274 N HA 0.281 5.021 4.740 0.000 0.000 0.196 274 N C -0.295 175.237 175.510 0.037 0.000 1.114 274 N CA -0.206 52.861 53.050 0.028 0.000 0.859 274 N CB 0.312 38.811 38.487 0.020 0.000 0.982 274 N HN 0.442 nan 8.380 nan 0.000 0.493 275 I N 2.792 123.399 120.570 0.061 0.000 2.587 275 I HA 0.079 4.249 4.170 0.000 0.000 0.284 275 I C -1.816 174.318 176.117 0.028 0.000 1.134 275 I CA -1.586 59.748 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 0.174 177.476 177.300 0.002 0.000 1.246 276 P CA 0.183 63.288 63.100 0.008 0.000 0.795 276 P CB 0.716 32.421 31.700 0.009 0.000 1.006 277 G N -0.937 107.860 108.800 -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 -0.020 0.000 1.344 277 G CA -0.013 45.081 45.100 -0.009 0.000 0.855 277 G HN 1.144 nan 8.290 nan 0.000 0.537 278 G N -1.511 107.275 108.800 -0.023 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 0.881 175.763 174.900 -0.030 0.000 1.209 278 G CA 0.685 45.764 45.100 -0.034 0.000 0.929 278 G HN 1.640 nan 8.290 nan 0.000 0.578 279 I N 0.912 121.460 120.570 -0.038 0.000 3.172 279 I HA 0.135 4.305 4.170 0.000 0.000 0.278 279 I C 1.585 177.687 176.117 -0.025 0.000 1.174 279 I CA 0.857 62.140 61.300 -0.028 0.000 1.445 279 I CB -0.632 37.349 38.000 -0.031 0.000 1.175 279 I HN 0.419 nan 8.210 nan 0.000 0.447 280 N N 1.400 120.079 118.700 -0.035 0.000 2.279 280 N HA 0.238 4.978 4.740 0.000 0.000 0.226 280 N C 0.502 175.997 175.510 -0.026 0.000 1.126 280 N CA 0.176 53.209 53.050 -0.029 0.000 0.846 280 N CB 1.396 39.859 38.487 -0.040 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 -0.014 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925