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 1b4x_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGSCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.170 176.300 -0.217 0.000 1.140 5 M CA 0.000 55.070 55.300 -0.383 0.000 0.988 5 M CB 0.000 32.268 32.600 -0.554 0.000 1.302 6 F N 0.930 120.879 119.950 -0.001 0.000 2.773 6 F HA 0.287 4.825 4.527 0.017 0.000 0.304 6 F C 1.432 177.231 175.800 -0.001 0.000 1.129 6 F CA 0.404 58.403 58.000 -0.001 0.000 1.378 6 F CB -0.881 38.118 39.000 -0.001 0.000 1.095 6 F HN 0.153 nan 8.300 nan 0.000 0.565 7 E N -0.100 120.157 120.200 0.095 0.000 2.216 7 E HA -0.103 4.257 4.350 0.016 0.000 0.192 7 E C 1.887 178.519 176.600 0.053 0.000 0.988 7 E CA 0.576 57.014 56.400 0.062 0.000 0.834 7 E CB -0.158 29.554 29.700 0.020 0.000 0.772 7 E HN 0.165 nan 8.360 nan 0.000 0.479 8 N N 0.777 119.507 118.700 0.051 0.000 2.092 8 N HA -0.030 4.720 4.740 0.016 0.000 0.189 8 N C 0.298 175.838 175.510 0.050 0.000 1.040 8 N CA 0.296 53.370 53.050 0.040 0.000 0.845 8 N CB -0.107 38.399 38.487 0.032 0.000 1.017 8 N HN 0.100 nan 8.380 nan 0.000 0.426 9 I N 1.882 122.497 120.570 0.075 0.000 3.442 9 I HA -0.229 3.951 4.170 0.016 0.000 0.358 9 I C 0.778 176.917 176.117 0.038 0.000 1.163 9 I CA 0.658 61.998 61.300 0.066 0.000 1.629 9 I CB -0.712 37.343 38.000 0.093 0.000 1.237 9 I HN 0.099 nan 8.210 nan 0.000 0.453 10 T N 6.010 120.579 114.554 0.025 0.000 2.856 10 T HA 0.519 4.878 4.350 0.016 0.000 0.292 10 T C 0.380 175.083 174.700 0.005 0.000 0.980 10 T CA -0.459 61.649 62.100 0.013 0.000 1.091 10 T CB 0.761 69.634 68.868 0.009 0.000 0.936 10 T HN 0.707 nan 8.240 nan 0.000 0.503 11 A N 3.672 126.493 122.820 0.002 0.000 2.498 11 A HA 0.590 4.920 4.320 0.016 0.000 0.239 11 A C 0.786 178.365 177.584 -0.008 0.000 1.068 11 A CA -0.111 51.923 52.037 -0.005 0.000 0.766 11 A CB -0.307 18.691 19.000 -0.003 0.000 1.003 11 A HN 1.199 nan 8.150 nan 0.000 0.497 12 A N 3.672 126.483 122.820 -0.014 0.000 2.340 12 A HA 0.644 4.974 4.320 0.016 0.000 0.268 12 A C -1.185 176.390 177.584 -0.016 0.000 1.100 12 A CA -1.053 50.974 52.037 -0.017 0.000 0.803 12 A CB -0.449 18.537 19.000 -0.024 0.000 1.043 12 A HN 0.849 nan 8.150 nan 0.000 0.488 13 P HA 0.496 nan 4.420 nan 0.000 0.279 13 P C -0.230 177.059 177.300 -0.019 0.000 1.282 13 P CA -0.286 62.804 63.100 -0.016 0.000 0.788 13 P CB 0.634 32.324 31.700 -0.018 0.000 1.139 14 A N 0.386 123.197 122.820 -0.014 0.000 2.462 14 A HA 0.087 4.417 4.320 0.016 0.000 0.243 14 A C 0.465 178.034 177.584 -0.024 0.000 1.076 14 A CA -0.215 51.815 52.037 -0.012 0.000 0.773 14 A CB -0.410 18.589 19.000 -0.002 0.000 1.010 14 A HN 0.619 nan 8.150 nan 0.000 0.493 15 D N 3.153 123.538 120.400 -0.026 0.000 2.351 15 D HA 0.138 4.788 4.640 0.016 0.000 0.251 15 D C -1.182 175.099 176.300 -0.032 0.000 1.137 15 D CA -1.347 52.627 54.000 -0.044 0.000 0.879 15 D CB 1.116 41.891 40.800 -0.042 0.000 1.181 15 D HN 0.283 nan 8.370 nan 0.000 0.448 16 P HA -0.146 nan 4.420 nan 0.000 0.218 16 P C 1.374 178.669 177.300 -0.008 0.000 1.146 16 P CA 1.134 64.216 63.100 -0.030 0.000 0.820 16 P CB 0.509 32.177 31.700 -0.054 0.000 0.778 17 I N -1.399 119.165 120.570 -0.010 0.000 3.136 17 I HA -0.011 4.168 4.170 0.016 0.000 0.262 17 I C 2.024 178.159 176.117 0.030 0.000 1.132 17 I CA 0.286 61.596 61.300 0.018 0.000 1.450 17 I CB -0.410 37.610 38.000 0.033 0.000 1.315 17 I HN -0.278 nan 8.210 nan 0.000 0.460 18 L N 1.155 122.390 121.223 0.020 0.000 2.711 18 L HA 0.122 4.471 4.340 0.016 0.000 0.242 18 L C 1.868 178.754 176.870 0.026 0.000 1.153 18 L CA 0.490 55.342 54.840 0.021 0.000 0.898 18 L CB -1.018 41.049 42.059 0.013 0.000 1.044 18 L HN 0.295 nan 8.230 nan 0.000 0.437 19 G N -0.544 108.277 108.800 0.034 0.000 2.833 19 G HA2 0.017 3.986 3.960 0.016 0.000 0.210 19 G HA3 0.017 3.986 3.960 0.016 0.000 0.210 19 G C 1.403 176.349 174.900 0.076 0.000 1.139 19 G CA -0.266 44.859 45.100 0.042 0.000 0.771 19 G HN 0.187 nan 8.290 nan 0.000 0.535 20 L N 0.776 122.058 121.223 0.097 0.000 2.217 20 L HA 0.093 4.442 4.340 0.016 0.000 0.211 20 L C 3.006 179.992 176.870 0.193 0.000 1.107 20 L CA 1.316 56.260 54.840 0.173 0.000 0.783 20 L CB -0.378 41.787 42.059 0.176 0.000 0.919 20 L HN 0.301 nan 8.230 nan 0.000 0.442 21 A N 0.570 123.452 122.820 0.103 0.000 1.834 21 A HA -0.264 4.065 4.320 0.016 0.000 0.216 21 A C 1.641 179.284 177.584 0.099 0.000 1.203 21 A CA 1.997 54.073 52.037 0.066 0.000 0.621 21 A CB -0.856 18.157 19.000 0.022 0.000 0.841 21 A HN 0.561 nan 8.150 nan 0.000 0.446 22 D N -0.173 120.275 120.400 0.080 0.000 2.417 22 D HA -0.112 4.538 4.640 0.016 0.000 0.225 22 D C 1.552 177.911 176.300 0.099 0.000 0.983 22 D CA 0.978 55.022 54.000 0.073 0.000 0.949 22 D CB -0.193 40.638 40.800 0.052 0.000 0.879 22 D HN 0.512 nan 8.370 nan 0.000 0.520 23 L N -1.261 120.058 121.223 0.160 0.000 2.388 23 L HA 0.079 4.428 4.340 0.016 0.000 0.209 23 L C 2.040 179.047 176.870 0.228 0.000 1.061 23 L CA -0.030 54.949 54.840 0.231 0.000 0.834 23 L CB -0.141 42.106 42.059 0.314 0.000 1.029 23 L HN -0.108 nan 8.230 nan 0.000 0.473 24 F N 0.911 120.799 119.950 -0.103 0.000 2.074 24 F HA -0.062 4.475 4.527 0.016 0.000 0.290 24 F C 2.696 178.356 175.800 -0.233 0.000 1.118 24 F CA 1.108 58.778 58.000 -0.550 0.000 1.199 24 F CB -0.103 38.477 39.000 -0.700 0.000 1.012 24 F HN -0.191 nan 8.300 nan 0.000 0.472 25 R N 1.026 121.670 120.500 0.241 0.000 2.136 25 R HA -0.198 4.152 4.340 0.016 0.000 0.242 25 R C 2.153 178.470 176.300 0.029 0.000 1.131 25 R CA 1.693 57.879 56.100 0.142 0.000 0.937 25 R CB -1.969 28.387 30.300 0.093 0.000 0.863 25 R HN 0.430 nan 8.270 nan 0.000 0.435 26 A N 1.047 123.884 122.820 0.029 0.000 2.238 26 A HA -0.035 4.294 4.320 0.016 0.000 0.208 26 A C 0.191 177.767 177.584 -0.014 0.000 1.177 26 A CA -0.077 51.966 52.037 0.010 0.000 0.804 26 A CB -0.234 18.783 19.000 0.028 0.000 0.823 26 A HN 0.145 nan 8.150 nan 0.000 0.482 27 D N 0.843 121.209 120.400 -0.057 0.000 2.343 27 D HA 0.114 4.764 4.640 0.016 0.000 0.255 27 D C 0.634 176.862 176.300 -0.119 0.000 1.187 27 D CA -0.003 53.952 54.000 -0.076 0.000 0.875 27 D CB 0.638 41.356 40.800 -0.137 0.000 1.136 27 D HN 0.330 nan 8.370 nan 0.000 0.469 28 E N 2.981 123.141 120.200 -0.068 0.000 2.476 28 E HA -0.022 4.338 4.350 0.016 0.000 0.191 28 E C 0.547 177.103 176.600 -0.074 0.000 1.064 28 E CA -0.122 56.239 56.400 -0.065 0.000 0.866 28 E CB 0.314 29.993 29.700 -0.035 0.000 0.952 28 E HN 0.346 nan 8.360 nan 0.000 0.492 29 R N 1.765 122.208 120.500 -0.096 0.000 2.543 29 R HA 0.053 4.403 4.340 0.016 0.000 0.277 29 R C -1.667 174.560 176.300 -0.122 0.000 1.074 29 R CA -1.243 54.807 56.100 -0.083 0.000 1.076 29 R CB 0.720 30.982 30.300 -0.063 0.000 0.993 29 R HN -0.178 nan 8.270 nan 0.000 0.459 30 P HA 0.007 nan 4.420 nan 0.000 0.212 30 P C 0.514 177.777 177.300 -0.062 0.000 1.179 30 P CA 0.859 63.920 63.100 -0.065 0.000 0.898 30 P CB 0.067 31.750 31.700 -0.030 0.000 0.775 31 G N 0.247 109.032 108.800 -0.025 0.000 3.186 31 G HA2 -0.055 3.914 3.960 0.016 0.000 0.214 31 G HA3 -0.055 3.914 3.960 0.016 0.000 0.214 31 G C 0.083 174.993 174.900 0.018 0.000 1.222 31 G CA -0.128 44.973 45.100 0.002 0.000 0.921 31 G HN 0.269 nan 8.290 nan 0.000 0.504 32 K N -0.365 120.007 120.400 -0.047 0.000 2.393 32 K HA 0.301 4.630 4.320 0.016 0.000 0.264 32 K C -0.133 176.597 176.600 0.218 0.000 0.979 32 K CA 0.560 56.834 56.287 -0.021 0.000 0.893 32 K CB 0.672 32.816 32.500 -0.593 0.000 0.967 32 K HN 0.114 nan 8.250 nan 0.000 0.521 33 I N 0.601 121.426 120.570 0.425 0.000 2.649 33 I HA 0.053 4.233 4.170 0.016 0.000 0.289 33 I C 0.600 176.946 176.117 0.381 0.000 1.222 33 I CA -0.571 60.926 61.300 0.329 0.000 1.046 33 I CB 1.830 39.940 38.000 0.183 0.000 1.272 33 I HN 0.740 nan 8.210 nan 0.000 0.425 34 N N 4.328 123.001 118.700 -0.045 0.000 2.197 34 N HA -0.044 4.705 4.740 0.016 0.000 0.184 34 N C 1.076 176.557 175.510 -0.048 0.000 1.030 34 N CA 0.792 53.641 53.050 -0.336 0.000 0.851 34 N CB 0.311 38.250 38.487 -0.914 0.000 1.003 34 N HN 0.538 nan 8.380 nan 0.000 0.430 35 L N 0.152 121.335 121.223 -0.067 0.000 4.436 35 L HA -0.253 4.097 4.340 0.016 0.000 0.436 35 L C 1.314 178.210 176.870 0.043 0.000 1.128 35 L CA 1.296 56.129 54.840 -0.012 0.000 0.973 35 L CB -1.942 40.128 42.059 0.019 0.000 1.899 35 L HN 0.403 nan 8.230 nan 0.000 1.002 36 G N -1.191 107.626 108.800 0.029 0.000 2.670 36 G HA2 0.153 4.123 3.960 0.016 0.000 0.219 36 G HA3 0.153 4.123 3.960 0.016 0.000 0.219 36 G C 0.543 175.501 174.900 0.097 0.000 1.342 36 G CA 0.351 45.493 45.100 0.070 0.000 0.902 36 G HN 0.213 nan 8.290 nan 0.000 0.553 37 I N 1.976 122.574 120.570 0.047 0.000 2.813 37 I HA 0.393 4.572 4.170 0.016 0.000 0.287 37 I C 1.315 177.526 176.117 0.156 0.000 1.196 37 I CA 0.050 61.396 61.300 0.076 0.000 1.421 37 I CB 1.293 39.285 38.000 -0.013 0.000 1.365 37 I HN 0.112 nan 8.210 nan 0.000 0.591 38 G N 6.913 115.889 108.800 0.293 0.000 3.581 38 G HA2 0.369 4.338 3.960 0.016 0.000 0.255 38 G HA3 0.369 4.338 3.960 0.016 0.000 0.255 38 G C -0.470 174.473 174.900 0.072 0.000 1.121 38 G CA -0.178 45.143 45.100 0.368 0.000 1.739 38 G HN 0.399 nan 8.290 nan 0.000 0.646 39 V N 1.135 121.001 119.914 -0.080 0.000 2.417 39 V HA 0.290 4.420 4.120 0.016 0.000 0.291 39 V C -0.241 175.823 176.094 -0.050 0.000 1.024 39 V CA -1.299 60.857 62.300 -0.240 0.000 0.861 39 V CB 1.282 32.795 31.823 -0.516 0.000 0.985 39 V HN 0.517 nan 8.190 nan 0.000 0.436 40 Y N 5.518 125.847 120.300 0.049 0.000 2.550 40 Y HA 0.304 4.863 4.550 0.015 0.000 0.343 40 Y C 0.258 176.184 175.900 0.042 0.000 1.245 40 Y CA 0.357 58.498 58.100 0.069 0.000 1.462 40 Y CB 0.446 39.031 38.460 0.208 0.000 1.340 40 Y HN 0.599 nan 8.280 nan 0.000 0.604 41 K N 4.369 124.202 120.400 -0.945 0.000 2.553 41 K HA 0.212 4.541 4.320 0.016 0.000 0.250 41 K C -1.496 174.602 176.600 -0.836 0.000 0.953 41 K CA -0.888 55.035 56.287 -0.606 0.000 0.800 41 K CB 0.747 33.028 32.500 -0.364 0.000 1.243 41 K HN 0.768 nan 8.250 nan 0.000 0.435 42 D N 2.192 122.366 120.400 -0.377 0.000 2.414 42 D HA -0.034 4.616 4.640 0.016 0.000 0.251 42 D C 0.724 176.962 176.300 -0.104 0.000 1.252 42 D CA -0.102 53.811 54.000 -0.145 0.000 0.999 42 D CB 0.608 41.472 40.800 0.107 0.000 1.093 42 D HN 0.631 nan 8.370 nan 0.000 0.515 43 E N -1.247 118.939 120.200 -0.024 0.000 2.279 43 E HA -0.312 4.048 4.350 0.016 0.000 0.205 43 E C 1.469 178.054 176.600 -0.025 0.000 1.028 43 E CA 2.231 58.620 56.400 -0.018 0.000 0.830 43 E CB -0.885 28.821 29.700 0.009 0.000 0.736 43 E HN 0.654 nan 8.360 nan 0.000 0.478 44 T N -4.095 110.446 114.554 -0.022 0.000 3.044 44 T HA 0.390 4.750 4.350 0.016 0.000 0.250 44 T C 1.481 176.162 174.700 -0.031 0.000 1.081 44 T CA 0.058 62.148 62.100 -0.017 0.000 1.040 44 T CB 0.589 69.456 68.868 -0.002 0.000 0.962 44 T HN 0.528 nan 8.240 nan 0.000 0.506 45 G N 1.044 109.808 108.800 -0.060 0.000 2.142 45 G HA2 -0.182 3.788 3.960 0.016 0.000 0.225 45 G HA3 -0.182 3.788 3.960 0.016 0.000 0.225 45 G C -0.268 174.592 174.900 -0.066 0.000 1.015 45 G CA -0.109 44.942 45.100 -0.080 0.000 0.716 45 G HN 0.676 nan 8.290 nan 0.000 0.508 46 K N -0.082 120.290 120.400 -0.045 0.000 2.208 46 K HA 0.671 5.001 4.320 0.016 0.000 0.247 46 K C -0.162 176.445 176.600 0.012 0.000 0.953 46 K CA -0.526 55.755 56.287 -0.011 0.000 0.837 46 K CB 1.529 34.038 32.500 0.015 0.000 1.131 46 K HN 0.019 nan 8.250 nan 0.000 0.431 47 T N 4.189 118.769 114.554 0.043 0.000 3.262 47 T HA 0.230 4.590 4.350 0.016 0.000 0.374 47 T C -2.130 172.661 174.700 0.151 0.000 1.504 47 T CA -1.285 60.890 62.100 0.124 0.000 1.158 47 T CB 0.096 69.023 68.868 0.097 0.000 1.157 47 T HN 0.435 nan 8.240 nan 0.000 0.644 48 P HA 0.329 nan 4.420 nan 0.000 0.274 48 P C -0.212 177.171 177.300 0.138 0.000 1.246 48 P CA -0.529 62.646 63.100 0.125 0.000 0.795 48 P CB 1.065 32.830 31.700 0.108 0.000 1.006 49 V N 3.155 123.132 119.914 0.105 0.000 2.432 49 V HA 0.192 4.321 4.120 0.016 0.000 0.275 49 V C 0.302 176.443 176.094 0.079 0.000 1.043 49 V CA -0.796 61.562 62.300 0.097 0.000 0.925 49 V CB -0.198 31.676 31.823 0.086 0.000 0.985 49 V HN 0.360 nan 8.190 nan 0.000 0.466 50 L N 5.618 126.886 121.223 0.075 0.000 2.536 50 L HA 0.026 4.376 4.340 0.016 0.000 0.294 50 L C 1.862 178.762 176.870 0.049 0.000 1.257 50 L CA 0.499 55.374 54.840 0.058 0.000 0.850 50 L CB 0.187 42.283 42.059 0.062 0.000 1.105 50 L HN 0.817 nan 8.230 nan 0.000 0.517 51 T N -0.304 114.271 114.554 0.035 0.000 2.812 51 T HA -0.123 4.237 4.350 0.016 0.000 0.264 51 T C 1.884 176.601 174.700 0.029 0.000 1.042 51 T CA 1.561 63.678 62.100 0.028 0.000 1.140 51 T CB -0.037 68.840 68.868 0.014 0.000 0.870 51 T HN 0.858 nan 8.240 nan 0.000 0.445 52 S N 1.798 117.519 115.700 0.034 0.000 2.419 52 S HA -0.084 4.396 4.470 0.016 0.000 0.233 52 S C 2.261 176.882 174.600 0.034 0.000 1.016 52 S CA 1.046 59.269 58.200 0.037 0.000 0.974 52 S CB -0.844 62.400 63.200 0.072 0.000 0.786 52 S HN 0.482 nan 8.310 nan 0.000 0.492 53 V N -0.423 119.518 119.914 0.044 0.000 2.649 53 V HA 0.138 4.268 4.120 0.016 0.000 0.248 53 V C 2.230 178.350 176.094 0.043 0.000 1.054 53 V CA 1.001 63.325 62.300 0.040 0.000 1.073 53 V CB -0.592 31.264 31.823 0.056 0.000 0.699 53 V HN 0.144 nan 8.190 nan 0.000 0.463 54 K N 1.139 121.567 120.400 0.048 0.000 2.057 54 K HA -0.107 4.223 4.320 0.016 0.000 0.207 54 K C 2.188 178.818 176.600 0.050 0.000 1.049 54 K CA 1.898 58.216 56.287 0.051 0.000 0.931 54 K CB -0.386 32.141 32.500 0.044 0.000 0.714 54 K HN 0.562 nan 8.250 nan 0.000 0.440 55 K N 0.043 120.467 120.400 0.041 0.000 2.148 55 K HA -0.027 4.303 4.320 0.016 0.000 0.204 55 K C 2.072 178.710 176.600 0.063 0.000 1.050 55 K CA 1.054 57.366 56.287 0.043 0.000 0.942 55 K CB -0.020 32.492 32.500 0.020 0.000 0.724 55 K HN 0.069 nan 8.250 nan 0.000 0.446 56 A N 1.474 124.322 122.820 0.046 0.000 2.016 56 A HA -0.117 4.213 4.320 0.016 0.000 0.217 56 A C 1.772 179.410 177.584 0.090 0.000 1.162 56 A CA 1.020 53.095 52.037 0.063 0.000 0.662 56 A CB -0.147 18.852 19.000 -0.001 0.000 0.812 56 A HN 0.242 nan 8.150 nan 0.000 0.450 57 E N -0.872 119.363 120.200 0.058 0.000 2.152 57 E HA -0.205 4.155 4.350 0.016 0.000 0.192 57 E C 2.124 178.772 176.600 0.080 0.000 0.983 57 E CA 1.251 57.694 56.400 0.072 0.000 0.818 57 E CB -0.030 29.737 29.700 0.112 0.000 0.758 57 E HN 0.748 nan 8.360 nan 0.000 0.467 58 Q N -0.028 119.822 119.800 0.082 0.000 2.137 58 Q HA -0.173 4.177 4.340 0.016 0.000 0.198 58 Q C 1.815 177.854 176.000 0.066 0.000 0.960 58 Q CA 0.984 56.825 55.803 0.063 0.000 0.847 58 Q CB -0.272 28.502 28.738 0.061 0.000 0.915 58 Q HN 0.309 nan 8.270 nan 0.000 0.448 59 Y N -0.135 120.161 120.300 -0.006 0.000 2.165 59 Y HA -0.209 4.350 4.550 0.014 0.000 0.286 59 Y C 1.414 177.304 175.900 -0.016 0.000 1.155 59 Y CA 1.353 59.445 58.100 -0.013 0.000 1.164 59 Y CB -0.195 38.252 38.460 -0.021 0.000 0.978 59 Y HN 0.215 nan 8.280 nan 0.000 0.513 60 L N -0.533 120.626 121.223 -0.105 0.000 2.056 60 L HA -0.170 4.180 4.340 0.016 0.000 0.207 60 L C 2.364 179.146 176.870 -0.146 0.000 1.078 60 L CA 1.339 56.084 54.840 -0.159 0.000 0.749 60 L CB -1.581 40.449 42.059 -0.049 0.000 0.901 60 L HN 0.371 nan 8.230 nan 0.000 0.433 61 L N -0.358 120.822 121.223 -0.072 0.000 2.083 61 L HA -0.178 4.172 4.340 0.016 0.000 0.209 61 L C 2.444 179.259 176.870 -0.091 0.000 1.083 61 L CA 1.705 56.513 54.840 -0.053 0.000 0.752 61 L CB -0.576 41.475 42.059 -0.013 0.000 0.899 61 L HN 0.367 nan 8.230 nan 0.000 0.433 62 E N -0.901 119.218 120.200 -0.135 0.000 2.158 62 E HA -0.107 4.253 4.350 0.016 0.000 0.191 62 E C 1.517 178.004 176.600 -0.188 0.000 0.982 62 E CA 1.234 57.553 56.400 -0.135 0.000 0.823 62 E CB -0.266 29.363 29.700 -0.118 0.000 0.766 62 E HN 0.613 nan 8.360 nan 0.000 0.468 63 N N 0.353 118.865 118.700 -0.314 0.000 2.322 63 N HA 0.027 4.777 4.740 0.016 0.000 0.181 63 N C 0.523 175.919 175.510 -0.190 0.000 1.088 63 N CA 0.037 52.907 53.050 -0.301 0.000 0.885 63 N CB 0.536 38.705 38.487 -0.531 0.000 1.013 63 N HN 0.113 nan 8.380 nan 0.000 0.472 67 T N 0.606 115.134 114.554 -0.044 0.000 2.885 67 T HA 0.465 4.825 4.350 0.016 0.000 0.322 67 T C -1.374 173.293 174.700 -0.055 0.000 1.387 67 T CA -0.517 61.555 62.100 -0.047 0.000 1.041 67 T CB 1.493 70.338 68.868 -0.038 0.000 1.287 67 T HN -0.222 nan 8.240 nan 0.000 0.491 68 K N 2.365 122.721 120.400 -0.073 0.000 2.514 68 K HA 0.251 4.580 4.320 0.016 0.000 0.207 68 K C 0.333 176.850 176.600 -0.138 0.000 1.035 68 K CA -0.419 55.813 56.287 -0.090 0.000 1.113 68 K CB -0.131 32.311 32.500 -0.097 0.000 0.846 68 K HN 0.436 nan 8.250 nan 0.000 0.491 69 N N 0.936 119.568 118.700 -0.113 0.000 2.454 69 N HA -0.090 4.660 4.740 0.016 0.000 0.254 69 N C -0.541 174.925 175.510 -0.073 0.000 1.228 69 N CA 0.124 53.095 53.050 -0.130 0.000 0.900 69 N CB 0.211 38.672 38.487 -0.043 0.000 1.089 69 N HN -0.058 nan 8.380 nan 0.000 0.449 70 Y N 1.693 121.993 120.300 -0.001 0.000 3.032 70 Y HA -0.122 4.440 4.550 0.019 0.000 0.344 70 Y C 0.655 176.557 175.900 0.004 0.000 1.273 70 Y CA 0.315 58.417 58.100 0.003 0.000 1.588 70 Y CB 0.008 38.472 38.460 0.006 0.000 1.209 70 Y HN 0.348 nan 8.280 nan 0.000 0.597 71 L N 2.653 123.996 121.223 0.200 0.000 2.456 71 L HA 0.422 4.772 4.340 0.016 0.000 0.257 71 L C 1.120 178.052 176.870 0.104 0.000 1.162 71 L CA -0.220 54.686 54.840 0.109 0.000 0.808 71 L CB 0.525 42.625 42.059 0.069 0.000 1.136 71 L HN 0.804 nan 8.230 nan 0.000 0.466 72 G N 1.409 110.253 108.800 0.074 0.000 2.667 72 G HA2 0.253 4.222 3.960 0.016 0.000 0.250 72 G HA3 0.253 4.222 3.960 0.016 0.000 0.250 72 G C 1.181 176.111 174.900 0.050 0.000 1.212 72 G CA -0.379 44.755 45.100 0.056 0.000 0.874 72 G HN 0.690 nan 8.290 nan 0.000 0.561 73 I N 0.264 120.844 120.570 0.017 0.000 2.264 73 I HA -0.159 4.021 4.170 0.016 0.000 0.248 73 I C 2.039 178.181 176.117 0.042 0.000 1.111 73 I CA 1.584 62.880 61.300 -0.007 0.000 1.382 73 I CB -0.036 37.916 38.000 -0.080 0.000 1.060 73 I HN 0.581 nan 8.210 nan 0.000 0.418 74 D N 0.185 120.635 120.400 0.085 0.000 2.340 74 D HA 0.149 4.798 4.640 0.016 0.000 0.220 74 D C 1.174 177.576 176.300 0.170 0.000 1.039 74 D CA 0.860 54.968 54.000 0.180 0.000 0.866 74 D CB -0.135 40.881 40.800 0.360 0.000 0.913 74 D HN 0.382 nan 8.370 nan 0.000 0.523 75 G N 1.080 109.946 108.800 0.110 0.000 2.488 75 G HA2 -0.237 3.733 3.960 0.016 0.000 0.237 75 G HA3 -0.237 3.733 3.960 0.016 0.000 0.237 75 G C -0.499 174.440 174.900 0.066 0.000 1.209 75 G CA -0.266 44.871 45.100 0.063 0.000 0.929 75 G HN 0.293 nan 8.290 nan 0.000 0.578 76 I N 3.167 123.761 120.570 0.040 0.000 2.363 76 I HA 0.217 4.396 4.170 0.016 0.000 0.292 76 I C -1.055 175.146 176.117 0.139 0.000 1.075 76 I CA -1.638 59.702 61.300 0.066 0.000 1.333 76 I CB 1.720 39.734 38.000 0.022 0.000 1.415 76 I HN 0.266 nan 8.210 nan 0.000 0.502 77 P HA -0.208 nan 4.420 nan 0.000 0.216 77 P C 1.064 178.411 177.300 0.078 0.000 1.157 77 P CA 1.383 64.534 63.100 0.086 0.000 0.880 77 P CB 0.265 31.999 31.700 0.058 0.000 0.791 78 E N -1.505 118.738 120.200 0.073 0.000 2.077 78 E HA -0.168 4.191 4.350 0.016 0.000 0.193 78 E C 1.758 178.389 176.600 0.052 0.000 0.989 78 E CA 0.944 57.372 56.400 0.045 0.000 0.800 78 E CB -1.219 28.502 29.700 0.035 0.000 0.746 78 E HN 0.270 nan 8.360 nan 0.000 0.452 79 F N 0.751 120.667 119.950 -0.058 0.000 2.171 79 F HA -0.053 4.483 4.527 0.016 0.000 0.300 79 F C 2.064 177.842 175.800 -0.035 0.000 1.090 79 F CA 1.675 59.628 58.000 -0.080 0.000 1.293 79 F CB -0.506 38.446 39.000 -0.079 0.000 1.013 79 F HN 0.052 nan 8.300 nan 0.000 0.486 80 G N 0.248 109.116 108.800 0.113 0.000 2.480 80 G HA2 -0.295 3.674 3.960 0.016 0.000 0.216 80 G HA3 -0.295 3.674 3.960 0.016 0.000 0.216 80 G C 1.708 176.564 174.900 -0.074 0.000 1.200 80 G CA 0.919 46.033 45.100 0.024 0.000 0.782 80 G HN 0.262 nan 8.290 nan 0.000 0.554 81 R N -0.372 120.100 120.500 -0.046 0.000 2.096 81 R HA -0.091 4.258 4.340 0.016 0.000 0.240 81 R C 2.708 178.953 176.300 -0.091 0.000 1.139 81 R CA 1.675 57.744 56.100 -0.051 0.000 0.952 81 R CB -1.135 29.147 30.300 -0.031 0.000 0.854 81 R HN 0.433 nan 8.270 nan 0.000 0.436 82 C N -0.630 118.584 119.300 -0.143 0.000 2.429 82 C HA -0.097 4.372 4.460 0.016 0.000 0.277 82 C C 2.554 177.417 174.990 -0.213 0.000 1.262 82 C CA 1.344 60.256 59.018 -0.178 0.000 1.733 82 C CB -0.982 26.617 27.740 -0.235 0.000 2.010 82 C HN 0.572 nan 8.230 nan 0.000 0.483 83 T N 0.362 114.734 114.554 -0.302 0.000 2.788 83 T HA -0.223 4.136 4.350 0.016 0.000 0.268 83 T C 1.809 176.361 174.700 -0.247 0.000 1.044 83 T CA 1.440 63.369 62.100 -0.285 0.000 1.139 83 T CB -0.293 68.353 68.868 -0.370 0.000 0.867 83 T HN 0.644 nan 8.240 nan 0.000 0.454 84 Q N 0.518 120.219 119.800 -0.165 0.000 2.046 84 Q HA -0.105 4.245 4.340 0.016 0.000 0.200 84 Q C 2.439 178.385 176.000 -0.090 0.000 0.975 84 Q CA 1.316 57.069 55.803 -0.084 0.000 0.836 84 Q CB -0.077 28.701 28.738 0.067 0.000 0.896 84 Q HN 0.617 nan 8.270 nan 0.000 0.428 85 E N 0.406 120.565 120.200 -0.068 0.000 2.106 85 E HA -0.137 4.223 4.350 0.016 0.000 0.192 85 E C 2.025 178.568 176.600 -0.095 0.000 0.984 85 E CA 0.527 56.899 56.400 -0.047 0.000 0.806 85 E CB 0.007 29.686 29.700 -0.036 0.000 0.750 85 E HN 0.298 nan 8.360 nan 0.000 0.458 86 L N 0.664 121.804 121.223 -0.138 0.000 2.083 86 L HA -0.187 4.163 4.340 0.016 0.000 0.209 86 L C 2.163 178.877 176.870 -0.261 0.000 1.083 86 L CA 0.986 55.738 54.840 -0.148 0.000 0.752 86 L CB -0.072 41.918 42.059 -0.114 0.000 0.899 86 L HN 0.210 nan 8.230 nan 0.000 0.433 87 L N -1.928 119.053 121.223 -0.402 0.000 2.062 87 L HA -0.132 4.217 4.340 0.016 0.000 0.202 87 L C 2.232 178.782 176.870 -0.534 0.000 1.079 87 L CA 0.971 55.443 54.840 -0.614 0.000 0.755 87 L CB -0.544 40.921 42.059 -0.990 0.000 0.913 87 L HN 0.071 nan 8.230 nan 0.000 0.445 88 F N 0.057 119.967 119.950 -0.067 0.000 2.512 88 F HA 0.324 4.861 4.527 0.017 0.000 0.296 88 F C 1.281 177.057 175.800 -0.040 0.000 1.110 88 F CA 0.299 58.271 58.000 -0.048 0.000 1.446 88 F CB -0.681 38.298 39.000 -0.035 0.000 1.092 88 F HN 0.147 nan 8.300 nan 0.000 0.554 89 G N 0.041 108.881 108.800 0.068 0.000 2.576 89 G HA2 -0.155 3.814 3.960 0.016 0.000 0.686 89 G HA3 -0.155 3.814 3.960 0.016 0.000 0.686 89 G C 0.367 175.294 174.900 0.044 0.000 1.242 89 G CA -0.556 44.569 45.100 0.042 0.000 0.819 89 G HN 0.143 nan 8.290 nan 0.000 0.655 90 K N 0.337 120.747 120.400 0.018 0.000 2.063 90 K HA -0.011 4.319 4.320 0.016 0.000 0.208 90 K C 2.121 178.733 176.600 0.018 0.000 1.048 90 K CA 1.718 58.012 56.287 0.012 0.000 0.928 90 K CB 0.048 32.549 32.500 0.002 0.000 0.713 90 K HN 0.865 nan 8.250 nan 0.000 0.442 91 G N 0.641 109.454 108.800 0.021 0.000 3.936 91 G HA2 0.041 4.010 3.960 0.016 0.000 0.296 91 G HA3 0.041 4.010 3.960 0.016 0.000 0.296 91 G C -0.483 174.432 174.900 0.024 0.000 1.121 91 G CA -0.430 44.681 45.100 0.018 0.000 0.899 91 G HN 0.087 nan 8.290 nan 0.000 0.542 92 S N 0.321 116.046 115.700 0.043 0.000 2.537 92 S HA 0.359 4.839 4.470 0.016 0.000 0.286 92 S C 1.828 176.433 174.600 0.008 0.000 1.299 92 S CA 0.251 58.479 58.200 0.046 0.000 1.067 92 S CB 0.902 64.173 63.200 0.118 0.000 0.864 92 S HN 0.539 nan 8.310 nan 0.000 0.494 93 A N 5.206 128.019 122.820 -0.012 0.000 2.015 93 A HA 0.009 4.339 4.320 0.016 0.000 0.219 93 A C 1.853 179.400 177.584 -0.061 0.000 1.163 93 A CA 1.084 53.104 52.037 -0.028 0.000 0.646 93 A CB -0.501 18.485 19.000 -0.022 0.000 0.806 93 A HN 0.803 nan 8.150 nan 0.000 0.448 94 L N -0.391 120.760 121.223 -0.119 0.000 2.083 94 L HA -0.142 4.207 4.340 0.016 0.000 0.209 94 L C 2.294 179.083 176.870 -0.134 0.000 1.083 94 L CA 1.408 56.129 54.840 -0.200 0.000 0.752 94 L CB -0.467 41.302 42.059 -0.483 0.000 0.899 94 L HN 0.384 nan 8.230 nan 0.000 0.433 95 I N -0.969 119.558 120.570 -0.071 0.000 2.333 95 I HA -0.215 3.965 4.170 0.016 0.000 0.246 95 I C 2.162 178.267 176.117 -0.020 0.000 1.106 95 I CA 1.039 62.329 61.300 -0.016 0.000 1.411 95 I CB -0.407 37.617 38.000 0.039 0.000 1.082 95 I HN 0.340 nan 8.210 nan 0.000 0.420 96 N N 0.879 119.568 118.700 -0.018 0.000 2.166 96 N HA -0.167 4.583 4.740 0.016 0.000 0.186 96 N C 0.883 176.381 175.510 -0.019 0.000 1.019 96 N CA 1.282 54.323 53.050 -0.014 0.000 0.856 96 N CB -0.111 38.370 38.487 -0.010 0.000 0.993 96 N HN 0.356 nan 8.380 nan 0.000 0.426 97 D N 0.688 121.070 120.400 -0.029 0.000 2.349 97 D HA 0.025 4.675 4.640 0.016 0.000 0.224 97 D C 0.279 176.561 176.300 -0.029 0.000 1.029 97 D CA 0.399 54.383 54.000 -0.027 0.000 0.879 97 D CB 0.178 40.960 40.800 -0.031 0.000 0.906 97 D HN 0.200 nan 8.370 nan 0.000 0.528 98 K N -0.530 119.848 120.400 -0.037 0.000 3.291 98 K HA -0.216 4.114 4.320 0.016 0.000 0.290 98 K C 0.820 177.388 176.600 -0.052 0.000 1.235 98 K CA 0.256 56.519 56.287 -0.040 0.000 0.848 98 K CB -1.293 31.191 32.500 -0.027 0.000 1.295 98 K HN 0.186 nan 8.250 nan 0.000 0.497 99 R N 0.161 120.621 120.500 -0.067 0.000 2.299 99 R HA 0.134 4.484 4.340 0.016 0.000 0.197 99 R C 0.788 177.032 176.300 -0.093 0.000 0.971 99 R CA 0.781 56.837 56.100 -0.072 0.000 1.030 99 R CB 0.377 30.626 30.300 -0.084 0.000 0.932 99 R HN 0.282 nan 8.270 nan 0.000 0.477 100 A N 1.149 123.907 122.820 -0.104 0.000 2.337 100 A HA 0.658 4.988 4.320 0.016 0.000 0.329 100 A C -0.543 176.952 177.584 -0.148 0.000 1.146 100 A CA -0.699 51.284 52.037 -0.089 0.000 0.800 100 A CB 1.076 20.064 19.000 -0.019 0.000 1.220 100 A HN -0.010 nan 8.150 nan 0.000 0.472 101 R N 0.627 120.984 120.500 -0.238 0.000 2.604 101 R HA 0.659 5.009 4.340 0.016 0.000 0.281 101 R C -1.049 174.947 176.300 -0.508 0.000 1.020 101 R CA -0.311 55.444 56.100 -0.575 0.000 0.899 101 R CB 1.682 31.336 30.300 -1.076 0.000 1.205 101 R HN 0.934 nan 8.270 nan 0.000 0.450 102 T N -0.759 113.562 114.554 -0.388 0.000 2.893 102 T HA 0.818 5.178 4.350 0.016 0.000 0.293 102 T C -1.173 173.661 174.700 0.224 0.000 1.027 102 T CA -0.581 61.502 62.100 -0.029 0.000 0.988 102 T CB 1.781 70.667 68.868 0.030 0.000 1.043 102 T HN 0.564 nan 8.240 nan 0.000 0.461 103 A N 3.521 126.576 122.820 0.392 0.000 2.342 103 A HA 0.688 5.018 4.320 0.016 0.000 0.323 103 A C -0.082 177.680 177.584 0.297 0.000 1.125 103 A CA -0.818 51.462 52.037 0.404 0.000 0.785 103 A CB 1.470 20.682 19.000 0.353 0.000 1.221 103 A HN 0.936 nan 8.150 nan 0.000 0.463 104 Q N 1.164 121.120 119.800 0.260 0.000 2.327 104 Q HA 0.503 4.852 4.340 0.016 0.000 0.254 104 Q C -0.172 175.895 176.000 0.112 0.000 0.952 104 Q CA 0.210 56.121 55.803 0.181 0.000 0.884 104 Q CB 0.699 29.401 28.738 -0.059 0.000 1.224 104 Q HN 0.874 nan 8.270 nan 0.000 0.422 105 T N 0.125 114.711 114.554 0.054 0.000 2.883 105 T HA 0.546 4.905 4.350 0.016 0.000 0.296 105 T C -2.713 171.893 174.700 -0.157 0.000 1.117 105 T CA -1.903 60.192 62.100 -0.009 0.000 1.006 105 T CB 1.838 70.754 68.868 0.080 0.000 1.191 105 T HN 0.474 nan 8.240 nan 0.000 0.508 106 P HA 0.432 nan 4.420 nan 0.000 0.237 106 P C 0.654 177.870 177.300 -0.141 0.000 1.788 106 P CA 0.628 63.561 63.100 -0.279 0.000 1.061 106 P CB -0.596 30.842 31.700 -0.436 0.000 1.967 107 G N 1.463 110.209 108.800 -0.090 0.000 2.592 107 G HA2 -0.041 3.929 3.960 0.016 0.000 0.684 107 G HA3 -0.041 3.929 3.960 0.016 0.000 0.684 107 G C 0.732 175.601 174.900 -0.052 0.000 1.291 107 G CA -0.480 44.585 45.100 -0.060 0.000 0.891 107 G HN 0.325 nan 8.290 nan 0.000 0.544 108 G N -1.481 107.270 108.800 -0.081 0.000 2.430 108 G HA2 0.176 4.145 3.960 0.016 0.000 0.216 108 G HA3 0.176 4.145 3.960 0.016 0.000 0.216 108 G C 1.779 176.665 174.900 -0.023 0.000 1.146 108 G CA 2.318 47.367 45.100 -0.085 0.000 0.793 108 G HN 1.180 nan 8.290 nan 0.000 0.537 109 T N 0.903 115.457 114.554 -0.000 0.000 2.788 109 T HA -0.035 4.324 4.350 0.016 0.000 0.268 109 T C 2.422 177.153 174.700 0.051 0.000 1.044 109 T CA 1.394 63.548 62.100 0.090 0.000 1.139 109 T CB -0.302 68.657 68.868 0.152 0.000 0.867 109 T HN 0.336 nan 8.240 nan 0.000 0.454 110 G N 0.364 109.180 108.800 0.027 0.000 2.572 110 G HA2 0.163 4.132 3.960 0.016 0.000 0.216 110 G HA3 0.163 4.132 3.960 0.016 0.000 0.216 110 G C 1.615 176.569 174.900 0.090 0.000 1.133 110 G CA 0.681 45.808 45.100 0.044 0.000 0.791 110 G HN 0.554 nan 8.290 nan 0.000 0.538 111 A N 0.055 122.919 122.820 0.073 0.000 2.021 111 A HA 0.314 4.643 4.320 0.016 0.000 0.216 111 A C 2.188 179.841 177.584 0.116 0.000 1.163 111 A CA 0.661 52.760 52.037 0.103 0.000 0.676 111 A CB -0.181 18.869 19.000 0.083 0.000 0.818 111 A HN 0.275 nan 8.150 nan 0.000 0.453 112 L N -0.207 121.070 121.223 0.089 0.000 1.988 112 L HA -0.047 4.303 4.340 0.016 0.000 0.207 112 L C 2.471 179.351 176.870 0.017 0.000 1.071 112 L CA 2.118 57.000 54.840 0.070 0.000 0.744 112 L CB -0.909 41.163 42.059 0.021 0.000 0.893 112 L HN 0.420 nan 8.230 nan 0.000 0.433 113 R N -0.706 119.787 120.500 -0.013 0.000 2.103 113 R HA -0.139 4.210 4.340 0.016 0.000 0.242 113 R C 2.092 178.445 176.300 0.088 0.000 1.142 113 R CA 1.823 57.926 56.100 0.005 0.000 0.960 113 R CB -1.018 29.294 30.300 0.020 0.000 0.858 113 R HN 0.241 nan 8.270 nan 0.000 0.439 114 V N 0.485 120.473 119.914 0.124 0.000 2.626 114 V HA -0.143 3.987 4.120 0.016 0.000 0.252 114 V C 2.205 178.409 176.094 0.183 0.000 1.067 114 V CA 1.672 64.055 62.300 0.139 0.000 1.081 114 V CB -0.567 31.342 31.823 0.144 0.000 0.686 114 V HN 0.547 nan 8.190 nan 0.000 0.468 115 A N -0.138 122.806 122.820 0.207 0.000 1.872 115 A HA -0.003 4.327 4.320 0.016 0.000 0.214 115 A C 2.438 180.228 177.584 0.343 0.000 1.187 115 A CA 1.701 53.916 52.037 0.296 0.000 0.614 115 A CB -0.807 18.372 19.000 0.298 0.000 0.826 115 A HN 0.521 nan 8.150 nan 0.000 0.442 116 A N 0.700 123.690 122.820 0.284 0.000 1.852 116 A HA -0.284 4.045 4.320 0.016 0.000 0.217 116 A C 1.723 179.428 177.584 0.201 0.000 1.215 116 A CA 2.133 54.337 52.037 0.278 0.000 0.641 116 A CB -1.017 18.090 19.000 0.178 0.000 0.838 116 A HN 0.460 nan 8.150 nan 0.000 0.450 117 D N -1.307 119.188 120.400 0.157 0.000 2.221 117 D HA -0.139 4.511 4.640 0.016 0.000 0.204 117 D C 1.524 177.911 176.300 0.145 0.000 0.982 117 D CA 1.460 55.532 54.000 0.120 0.000 0.857 117 D CB -0.385 40.468 40.800 0.088 0.000 0.934 117 D HN 0.575 nan 8.370 nan 0.000 0.475 118 F N 0.980 120.968 119.950 0.062 0.000 2.149 118 F HA 0.001 4.538 4.527 0.017 0.000 0.294 118 F C 2.003 177.845 175.800 0.070 0.000 1.095 118 F CA 0.774 58.808 58.000 0.056 0.000 1.276 118 F CB -0.356 38.684 39.000 0.067 0.000 1.023 118 F HN -0.165 nan 8.300 nan 0.000 0.480 119 L N 0.749 121.926 121.223 -0.075 0.000 1.994 119 L HA -0.167 4.182 4.340 0.016 0.000 0.208 119 L C 2.770 179.559 176.870 -0.134 0.000 1.071 119 L CA 1.327 56.056 54.840 -0.186 0.000 0.745 119 L CB -1.361 40.743 42.059 0.075 0.000 0.892 119 L HN 0.271 nan 8.230 nan 0.000 0.431 120 A N 0.009 122.816 122.820 -0.021 0.000 2.272 120 A HA -0.203 4.127 4.320 0.016 0.000 0.213 120 A C 2.073 179.634 177.584 -0.038 0.000 1.183 120 A CA 1.937 53.969 52.037 -0.009 0.000 0.719 120 A CB -0.410 18.613 19.000 0.038 0.000 0.771 120 A HN 0.597 nan 8.150 nan 0.000 0.484 121 K N -3.010 117.339 120.400 -0.085 0.000 2.558 121 K HA 0.157 4.487 4.320 0.016 0.000 0.215 121 K C -0.066 176.465 176.600 -0.115 0.000 1.298 121 K CA 0.090 56.333 56.287 -0.073 0.000 1.008 121 K CB 0.335 32.815 32.500 -0.034 0.000 1.073 121 K HN 0.208 nan 8.250 nan 0.000 0.606 122 N N 0.494 119.056 118.700 -0.229 0.000 2.160 122 N HA 0.115 4.864 4.740 0.016 0.000 0.226 122 N C -0.882 174.482 175.510 -0.244 0.000 1.256 122 N CA 0.073 52.972 53.050 -0.252 0.000 0.890 122 N CB 1.881 40.113 38.487 -0.425 0.000 1.116 122 N HN 0.034 nan 8.380 nan 0.000 0.517 123 T N -1.039 113.395 114.554 -0.200 0.000 2.816 123 T HA 0.225 4.584 4.350 0.016 0.000 0.299 123 T C 0.906 175.570 174.700 -0.059 0.000 1.230 123 T CA -0.392 61.630 62.100 -0.131 0.000 1.007 123 T CB 1.786 70.548 68.868 -0.177 0.000 1.289 123 T HN -0.136 nan 8.240 nan 0.000 0.508 124 S N 0.419 116.105 115.700 -0.023 0.000 2.353 124 S HA -0.062 4.418 4.470 0.016 0.000 0.222 124 S C 1.382 175.990 174.600 0.012 0.000 1.035 124 S CA 0.543 58.745 58.200 0.004 0.000 1.025 124 S CB -0.376 62.838 63.200 0.024 0.000 0.902 124 S HN 0.656 nan 8.310 nan 0.000 0.440 125 V N 3.297 123.223 119.914 0.021 0.000 2.832 125 V HA -0.000 4.129 4.120 0.016 0.000 0.299 125 V C -0.223 175.878 176.094 0.013 0.000 1.201 125 V CA 0.555 62.873 62.300 0.030 0.000 1.325 125 V CB -0.034 31.811 31.823 0.036 0.000 0.871 125 V HN 0.537 nan 8.190 nan 0.000 0.509 134 W N 3.040 124.174 121.300 -0.276 0.000 2.338 134 W HA 0.788 5.458 4.660 0.016 0.000 0.307 134 W C -0.130 176.333 176.519 -0.093 0.000 1.167 134 W CA -0.502 56.757 57.345 -0.144 0.000 1.208 134 W CB 1.846 31.193 29.460 -0.188 0.000 1.228 134 W HN 0.601 nan 8.180 nan 0.000 0.499 135 V N 4.043 123.986 119.914 0.049 0.000 2.588 135 V HA 0.321 4.450 4.120 0.016 0.000 0.304 135 V C 0.310 176.125 176.094 -0.466 0.000 1.042 135 V CA -1.101 61.112 62.300 -0.146 0.000 0.877 135 V CB 1.683 33.420 31.823 -0.142 0.000 0.996 135 V HN 0.611 nan 8.190 nan 0.000 0.425 136 S N 3.786 119.000 115.700 -0.811 0.000 2.587 136 S HA 0.129 4.608 4.470 0.016 0.000 0.260 136 S C 0.008 174.363 174.600 -0.408 0.000 1.353 136 S CA -0.287 57.276 58.200 -1.062 0.000 0.995 136 S CB 0.347 63.002 63.200 -0.909 0.000 0.912 136 S HN 0.819 nan 8.310 nan 0.000 0.568 137 N N 1.674 120.239 118.700 -0.225 0.000 2.531 137 N HA 0.407 5.157 4.740 0.016 0.000 0.268 137 N C -2.870 172.739 175.510 0.164 0.000 1.023 137 N CA -1.670 51.379 53.050 -0.002 0.000 0.896 137 N CB 1.617 40.123 38.487 0.032 0.000 1.233 137 N HN 0.471 nan 8.380 nan 0.000 0.512 138 P HA 0.410 nan 4.420 nan 0.000 0.310 138 P C -0.838 176.505 177.300 0.070 0.000 1.309 138 P CA -0.381 62.803 63.100 0.140 0.000 0.769 138 P CB 1.618 33.458 31.700 0.232 0.000 1.327 139 S N -2.547 113.188 115.700 0.058 0.000 2.688 139 S HA 0.418 4.898 4.470 0.016 0.000 0.275 139 S C -1.936 172.782 174.600 0.196 0.000 1.175 139 S CA -0.616 57.642 58.200 0.098 0.000 0.818 139 S CB -0.025 63.287 63.200 0.187 0.000 1.157 139 S HN 0.417 nan 8.310 nan 0.000 0.482 140 W N 3.785 125.166 121.300 0.135 0.000 2.505 140 W HA 0.305 4.975 4.660 0.017 0.000 0.332 140 W C -2.269 174.214 176.519 -0.061 0.000 1.434 140 W CA -1.359 55.935 57.345 -0.085 0.000 1.320 140 W CB -0.097 29.169 29.460 -0.324 0.000 1.363 140 W HN 0.536 nan 8.180 nan 0.000 0.565 141 P HA -0.330 nan 4.420 nan 0.000 0.217 141 P C 1.308 178.255 177.300 -0.589 0.000 1.158 141 P CA 2.399 65.261 63.100 -0.398 0.000 0.887 141 P CB 0.168 31.671 31.700 -0.328 0.000 0.792 142 N N -2.252 115.722 118.700 -1.210 0.000 2.573 142 N HA -0.127 4.622 4.740 0.016 0.000 0.187 142 N C 1.424 176.495 175.510 -0.733 0.000 1.107 142 N CA 0.649 53.052 53.050 -1.078 0.000 0.918 142 N CB -0.504 37.117 38.487 -1.444 0.000 0.966 142 N HN 0.314 nan 8.380 nan 0.000 0.448 143 H N -0.178 118.588 119.070 -0.506 0.000 2.253 143 H HA -0.136 4.430 4.556 0.016 0.000 0.296 143 H C 2.018 177.353 175.328 0.012 0.000 1.074 143 H CA 1.779 57.778 56.048 -0.081 0.000 1.263 143 H CB 0.072 29.940 29.762 0.177 0.000 1.363 143 H HN 0.126 nan 8.280 nan 0.000 0.489 144 K N 0.151 120.656 120.400 0.175 0.000 2.034 144 K HA -0.229 4.101 4.320 0.016 0.000 0.214 144 K C 2.553 179.183 176.600 0.051 0.000 1.051 144 K CA 1.817 58.179 56.287 0.124 0.000 0.931 144 K CB -0.330 32.182 32.500 0.019 0.000 0.715 144 K HN 0.088 nan 8.250 nan 0.000 0.446 145 S N -0.472 115.188 115.700 -0.067 0.000 2.419 145 S HA -0.098 4.382 4.470 0.016 0.000 0.235 145 S C 1.750 176.284 174.600 -0.111 0.000 1.019 145 S CA 1.233 59.374 58.200 -0.099 0.000 0.982 145 S CB -0.107 62.998 63.200 -0.158 0.000 0.789 145 S HN 0.259 nan 8.310 nan 0.000 0.490 146 V N 0.749 120.552 119.914 -0.186 0.000 2.302 146 V HA -0.020 4.110 4.120 0.016 0.000 0.243 146 V C 1.977 177.942 176.094 -0.214 0.000 1.036 146 V CA 1.633 63.778 62.300 -0.258 0.000 1.020 146 V CB -0.765 30.801 31.823 -0.429 0.000 0.657 146 V HN 0.475 nan 8.190 nan 0.000 0.453 147 F N 1.023 120.988 119.950 0.024 0.000 2.126 147 F HA -0.145 4.392 4.527 0.017 0.000 0.299 147 F C 2.360 178.156 175.800 -0.007 0.000 1.096 147 F CA 1.521 59.530 58.000 0.015 0.000 1.255 147 F CB -1.023 37.978 39.000 0.003 0.000 0.997 147 F HN 0.193 nan 8.300 nan 0.000 0.479 148 N N -0.523 118.264 118.700 0.145 0.000 2.223 148 N HA -0.154 4.595 4.740 0.016 0.000 0.185 148 N C 2.094 177.627 175.510 0.038 0.000 1.016 148 N CA 1.220 54.309 53.050 0.065 0.000 0.863 148 N CB -0.637 37.865 38.487 0.026 0.000 0.983 148 N HN 0.139 nan 8.380 nan 0.000 0.429 149 S N -0.175 115.537 115.700 0.019 0.000 2.423 149 S HA 0.044 4.523 4.470 0.016 0.000 0.231 149 S C 1.622 176.236 174.600 0.024 0.000 1.014 149 S CA 0.957 59.160 58.200 0.006 0.000 0.965 149 S CB -0.072 63.117 63.200 -0.018 0.000 0.785 149 S HN 0.421 nan 8.310 nan 0.000 0.495 150 A N -0.449 122.401 122.820 0.051 0.000 2.251 150 A HA 0.510 4.840 4.320 0.016 0.000 0.209 150 A C 1.646 179.264 177.584 0.056 0.000 1.187 150 A CA 0.897 52.972 52.037 0.064 0.000 0.823 150 A CB -0.764 18.302 19.000 0.109 0.000 0.846 150 A HN 1.127 nan 8.150 nan 0.000 0.486 151 G N -1.380 107.448 108.800 0.047 0.000 2.194 151 G HA2 -0.210 3.760 3.960 0.016 0.000 0.236 151 G HA3 -0.210 3.760 3.960 0.016 0.000 0.236 151 G C 0.302 175.219 174.900 0.029 0.000 0.987 151 G CA 0.273 45.390 45.100 0.030 0.000 0.635 151 G HN 0.398 nan 8.290 nan 0.000 0.520 155 V N 4.850 124.659 119.914 -0.174 0.000 2.364 155 V HA 0.574 4.703 4.120 0.016 0.000 0.272 155 V C 0.315 176.195 176.094 -0.357 0.000 1.036 155 V CA -0.550 61.604 62.300 -0.244 0.000 0.880 155 V CB 0.919 32.677 31.823 -0.108 0.000 0.991 155 V HN 0.454 nan 8.190 nan 0.000 0.460 156 R N 3.716 123.839 120.500 -0.629 0.000 2.604 156 R HA 0.521 4.870 4.340 0.016 0.000 0.287 156 R C -0.237 175.721 176.300 -0.571 0.000 0.970 156 R CA -0.561 55.006 56.100 -0.887 0.000 0.946 156 R CB 2.372 31.491 30.300 -1.968 0.000 1.127 156 R HN 0.938 nan 8.270 nan 0.000 0.473 157 E N 2.365 122.420 120.200 -0.242 0.000 2.182 157 E HA 0.199 4.559 4.350 0.016 0.000 0.258 157 E C -0.777 175.981 176.600 0.264 0.000 0.879 157 E CA -0.857 55.548 56.400 0.009 0.000 0.754 157 E CB 0.641 30.300 29.700 -0.068 0.000 1.162 157 E HN 0.448 nan 8.360 nan 0.000 0.419 158 Y N 2.040 122.558 120.300 0.363 0.000 2.330 158 Y HA 0.557 5.117 4.550 0.016 0.000 0.341 158 Y C 0.313 176.318 175.900 0.174 0.000 1.278 158 Y CA -1.074 57.178 58.100 0.255 0.000 1.453 158 Y CB 0.426 38.947 38.460 0.101 0.000 1.342 158 Y HN 0.563 nan 8.280 nan 0.000 0.590 159 A N 1.411 124.391 122.820 0.267 0.000 2.304 159 A HA 0.440 4.770 4.320 0.016 0.000 0.271 159 A C -0.508 177.250 177.584 0.290 0.000 1.091 159 A CA -0.144 52.005 52.037 0.187 0.000 0.812 159 A CB 0.102 19.185 19.000 0.138 0.000 1.056 159 A HN 1.006 nan 8.150 nan 0.000 0.489 160 Y N -0.879 119.464 120.300 0.071 0.000 2.855 160 Y HA 0.226 4.786 4.550 0.016 0.000 0.251 160 Y C -0.532 175.446 175.900 0.129 0.000 1.152 160 Y CA 0.155 58.305 58.100 0.082 0.000 1.201 160 Y CB 0.248 38.691 38.460 -0.028 0.000 1.392 160 Y HN 0.667 nan 8.280 nan 0.000 0.470 161 Y N 2.228 122.576 120.300 0.081 0.000 2.335 161 Y HA 0.465 5.025 4.550 0.017 0.000 0.338 161 Y C -0.857 175.033 175.900 -0.016 0.000 0.977 161 Y CA -1.617 56.492 58.100 0.017 0.000 1.114 161 Y CB 0.948 39.516 38.460 0.179 0.000 1.182 161 Y HN 0.046 nan 8.280 nan 0.000 0.463 162 D N 5.182 125.218 120.400 -0.606 0.000 2.435 162 D HA 0.219 4.868 4.640 0.016 0.000 0.230 162 D C 0.847 176.498 176.300 -1.082 0.000 1.215 162 D CA 0.441 54.062 54.000 -0.631 0.000 0.947 162 D CB 0.784 41.364 40.800 -0.367 0.000 1.048 162 D HN 0.781 nan 8.370 nan 0.000 0.512 163 A N 3.697 125.931 122.820 -0.976 0.000 2.234 163 A HA -0.166 4.163 4.320 0.016 0.000 0.216 163 A C 1.746 178.959 177.584 -0.618 0.000 1.167 163 A CA 1.229 52.813 52.037 -0.755 0.000 0.698 163 A CB -0.100 18.698 19.000 -0.337 0.000 0.779 163 A HN 0.642 nan 8.150 nan 0.000 0.475 164 E N -1.205 118.636 120.200 -0.597 0.000 2.206 164 E HA 0.014 4.373 4.350 0.016 0.000 0.195 164 E C 0.915 177.116 176.600 -0.666 0.000 0.935 164 E CA 0.277 56.365 56.400 -0.521 0.000 0.875 164 E CB 0.032 29.546 29.700 -0.310 0.000 0.841 164 E HN 0.431 nan 8.360 nan 0.000 0.477 165 N N 0.315 118.675 118.700 -0.568 0.000 2.236 165 N HA -0.007 4.742 4.740 0.016 0.000 0.196 165 N C -0.759 174.561 175.510 -0.316 0.000 1.114 165 N CA 0.306 53.124 53.050 -0.386 0.000 0.859 165 N CB 0.394 38.761 38.487 -0.199 0.000 0.982 165 N HN 0.191 nan 8.380 nan 0.000 0.493 166 H N -0.037 118.879 119.070 -0.257 0.000 2.672 166 H HA -0.132 4.434 4.556 0.016 0.000 0.325 166 H C -0.037 175.363 175.328 0.119 0.000 1.158 166 H CA 1.209 57.222 56.048 -0.058 0.000 1.134 166 H CB -2.282 27.235 29.762 -0.408 0.000 1.553 166 H HN 0.302 nan 8.280 nan 0.000 0.419 167 T N -2.713 111.915 114.554 0.124 0.000 2.671 167 T HA 0.482 4.842 4.350 0.016 0.000 0.300 167 T C -0.132 174.583 174.700 0.025 0.000 1.238 167 T CA -1.246 60.912 62.100 0.097 0.000 1.020 167 T CB 2.117 70.992 68.868 0.011 0.000 1.503 167 T HN 0.134 nan 8.240 nan 0.000 0.497 168 L N 2.087 123.261 121.223 -0.082 0.000 2.325 168 L HA 0.465 4.815 4.340 0.016 0.000 0.284 168 L C -0.308 176.481 176.870 -0.135 0.000 1.089 168 L CA -0.048 54.640 54.840 -0.253 0.000 0.836 168 L CB -0.042 41.808 42.059 -0.348 0.000 1.184 168 L HN 0.706 nan 8.230 nan 0.000 0.444 169 D N 4.123 124.448 120.400 -0.126 0.000 2.416 169 D HA -0.046 4.603 4.640 0.016 0.000 0.240 169 D C 0.858 177.183 176.300 0.042 0.000 1.250 169 D CA 0.120 54.092 54.000 -0.047 0.000 0.967 169 D CB 0.076 40.837 40.800 -0.065 0.000 1.059 169 D HN 0.550 nan 8.370 nan 0.000 0.512 170 F N 2.809 122.694 119.950 -0.108 0.000 2.113 170 F HA -0.143 4.393 4.527 0.016 0.000 0.297 170 F C 1.752 177.533 175.800 -0.032 0.000 1.103 170 F CA 1.110 59.064 58.000 -0.077 0.000 1.248 170 F CB 0.132 39.089 39.000 -0.071 0.000 0.999 170 F HN 0.352 nan 8.300 nan 0.000 0.475 171 D N 0.225 120.615 120.400 -0.017 0.000 2.087 171 D HA -0.222 4.428 4.640 0.016 0.000 0.192 171 D C 2.322 178.561 176.300 -0.102 0.000 0.993 171 D CA 1.728 55.670 54.000 -0.096 0.000 0.828 171 D CB -0.653 40.128 40.800 -0.031 0.000 0.968 171 D HN 0.328 nan 8.370 nan 0.000 0.448 172 A N 1.587 124.379 122.820 -0.046 0.000 1.986 172 A HA -0.165 4.165 4.320 0.016 0.000 0.220 172 A C 2.146 179.729 177.584 -0.002 0.000 1.171 172 A CA 0.829 52.855 52.037 -0.018 0.000 0.640 172 A CB -0.609 18.392 19.000 0.001 0.000 0.811 172 A HN 0.201 nan 8.150 nan 0.000 0.451 173 L N 0.127 121.340 121.223 -0.016 0.000 1.961 173 L HA -0.157 4.192 4.340 0.016 0.000 0.210 173 L C 2.327 179.143 176.870 -0.091 0.000 1.072 173 L CA 2.058 56.919 54.840 0.036 0.000 0.749 173 L CB -0.987 41.086 42.059 0.024 0.000 0.889 173 L HN 0.339 nan 8.230 nan 0.000 0.432 174 I N 0.814 121.231 120.570 -0.255 0.000 2.208 174 I HA -0.293 3.886 4.170 0.016 0.000 0.245 174 I C 1.832 177.878 176.117 -0.118 0.000 1.097 174 I CA 1.197 62.361 61.300 -0.226 0.000 1.363 174 I CB -1.522 36.287 38.000 -0.319 0.000 1.051 174 I HN 0.383 nan 8.210 nan 0.000 0.413 175 N N 0.445 119.088 118.700 -0.095 0.000 2.571 175 N HA -0.046 4.703 4.740 0.016 0.000 0.189 175 N C 1.476 176.968 175.510 -0.031 0.000 1.154 175 N CA 0.468 53.485 53.050 -0.054 0.000 0.907 175 N CB 0.045 38.509 38.487 -0.039 0.000 0.977 175 N HN 0.251 nan 8.380 nan 0.000 0.449 176 S N -0.638 115.040 115.700 -0.036 0.000 2.549 176 S HA 0.204 4.684 4.470 0.016 0.000 0.225 176 S C 1.359 175.823 174.600 -0.227 0.000 1.039 176 S CA -0.342 57.847 58.200 -0.019 0.000 0.942 176 S CB 0.599 63.869 63.200 0.117 0.000 0.881 176 S HN 0.054 nan 8.310 nan 0.000 0.503 177 L N 2.486 123.560 121.223 -0.250 0.000 2.270 177 L HA 0.260 4.610 4.340 0.016 0.000 0.210 177 L C 1.285 178.079 176.870 -0.126 0.000 1.104 177 L CA 1.255 55.853 54.840 -0.403 0.000 0.804 177 L CB -0.833 41.053 42.059 -0.288 0.000 0.937 177 L HN 0.148 nan 8.230 nan 0.000 0.450 178 N N -0.680 117.991 118.700 -0.049 0.000 2.453 178 N HA -0.157 4.593 4.740 0.016 0.000 0.183 178 N C 1.603 177.090 175.510 -0.038 0.000 1.041 178 N CA 0.588 53.631 53.050 -0.011 0.000 0.900 178 N CB -0.004 38.459 38.487 -0.039 0.000 0.961 178 N HN 0.350 nan 8.380 nan 0.000 0.443 179 E N 0.163 120.296 120.200 -0.111 0.000 2.347 179 E HA 0.036 4.395 4.350 0.016 0.000 0.196 179 E C -0.103 176.502 176.600 0.008 0.000 1.008 179 E CA -0.052 56.336 56.400 -0.020 0.000 0.852 179 E CB 0.100 29.843 29.700 0.072 0.000 0.783 179 E HN 0.324 nan 8.360 nan 0.000 0.505 180 A N 1.622 124.275 122.820 -0.279 0.000 2.404 180 A HA 0.129 4.458 4.320 0.016 0.000 0.273 180 A C -0.109 177.630 177.584 0.259 0.000 1.144 180 A CA -0.120 51.836 52.037 -0.134 0.000 0.806 180 A CB 0.321 18.867 19.000 -0.756 0.000 1.080 180 A HN 0.134 nan 8.150 nan 0.000 0.509 181 Q N 1.028 120.990 119.800 0.271 0.000 2.237 181 Q HA 0.595 4.945 4.340 0.016 0.000 0.219 181 Q C 0.433 176.557 176.000 0.206 0.000 0.999 181 Q CA -0.385 55.523 55.803 0.175 0.000 0.959 181 Q CB 0.992 29.813 28.738 0.138 0.000 1.173 181 Q HN 0.898 nan 8.270 nan 0.000 0.527 182 A N 0.049 122.919 122.820 0.082 0.000 2.445 182 A HA 0.459 4.789 4.320 0.016 0.000 0.242 182 A C 0.969 178.634 177.584 0.136 0.000 1.075 182 A CA 0.561 52.644 52.037 0.076 0.000 0.777 182 A CB -0.683 18.312 19.000 -0.009 0.000 1.013 182 A HN 0.975 nan 8.150 nan 0.000 0.493 183 G N 1.263 110.164 108.800 0.169 0.000 2.143 183 G HA2 -0.170 3.799 3.960 0.016 0.000 0.249 183 G HA3 -0.170 3.799 3.960 0.016 0.000 0.249 183 G C -0.164 174.838 174.900 0.169 0.000 0.981 183 G CA 0.429 45.618 45.100 0.148 0.000 0.665 183 G HN 0.877 nan 8.290 nan 0.000 0.528 184 D N -0.645 119.903 120.400 0.247 0.000 2.217 184 D HA 0.616 5.265 4.640 0.016 0.000 0.248 184 D C 0.239 176.652 176.300 0.188 0.000 1.008 184 D CA -0.333 53.807 54.000 0.234 0.000 0.914 184 D CB 1.881 42.888 40.800 0.345 0.000 1.182 184 D HN 0.082 nan 8.370 nan 0.000 0.451 185 V N 2.206 122.173 119.914 0.088 0.000 2.394 185 V HA 0.309 4.439 4.120 0.016 0.000 0.282 185 V C -0.048 175.964 176.094 -0.136 0.000 1.031 185 V CA -0.664 61.632 62.300 -0.006 0.000 0.881 185 V CB 1.590 33.380 31.823 -0.055 0.000 0.982 185 V HN 0.262 nan 8.190 nan 0.000 0.451 186 V N 6.531 126.268 119.914 -0.295 0.000 2.394 186 V HA 0.423 4.552 4.120 0.016 0.000 0.282 186 V C -0.141 175.572 176.094 -0.634 0.000 1.031 186 V CA -0.529 61.425 62.300 -0.576 0.000 0.881 186 V CB 1.688 32.870 31.823 -1.069 0.000 0.982 186 V HN 0.725 nan 8.190 nan 0.000 0.451 187 L N 5.933 126.832 121.223 -0.540 0.000 2.265 187 L HA 0.619 4.969 4.340 0.016 0.000 0.289 187 L C -1.277 175.332 176.870 -0.435 0.000 1.033 187 L CA -0.005 54.586 54.840 -0.415 0.000 0.814 187 L CB 0.411 42.321 42.059 -0.249 0.000 1.203 187 L HN 0.474 nan 8.230 nan 0.000 0.423 188 F N 3.089 122.921 119.950 -0.196 0.000 2.458 188 F HA 0.402 4.939 4.527 0.016 0.000 0.336 188 F C 0.418 176.303 175.800 0.141 0.000 1.114 188 F CA -0.571 57.373 58.000 -0.094 0.000 0.987 188 F CB 1.023 39.737 39.000 -0.476 0.000 1.130 188 F HN 0.392 nan 8.300 nan 0.000 0.458 189 H N 2.046 121.328 119.070 0.353 0.000 2.819 189 H HA 0.096 4.662 4.556 0.017 0.000 0.303 189 H C 1.118 176.676 175.328 0.383 0.000 1.058 189 H CA 0.126 56.359 56.048 0.309 0.000 1.471 189 H CB 1.352 31.287 29.762 0.288 0.000 1.480 189 H HN 0.998 nan 8.280 nan 0.000 0.517 190 G N 2.799 111.675 108.800 0.127 0.000 2.422 190 G HA2 -0.155 3.815 3.960 0.016 0.000 0.218 190 G HA3 -0.155 3.815 3.960 0.016 0.000 0.218 190 G C 0.451 175.349 174.900 -0.004 0.000 1.146 190 G CA 0.554 45.408 45.100 -0.410 0.000 0.769 190 G HN 0.517 nan 8.290 nan 0.000 0.547 191 S N -3.439 112.413 115.700 0.254 0.000 2.578 191 S HA 0.382 4.862 4.470 0.016 0.000 0.272 191 S C -0.620 174.210 174.600 0.383 0.000 1.145 191 S CA -0.162 58.272 58.200 0.390 0.000 0.835 191 S CB 0.689 64.144 63.200 0.425 0.000 1.104 191 S HN 0.850 nan 8.310 nan 0.000 0.458 192 C N 4.223 123.710 119.300 0.312 0.000 3.165 192 C HA -0.123 4.346 4.460 0.016 0.000 0.279 192 C C 0.262 175.383 174.990 0.218 0.000 1.188 192 C CA 0.204 59.327 59.018 0.173 0.000 2.448 192 C CB -2.563 25.157 27.740 -0.033 0.000 1.516 192 C HN 0.902 nan 8.230 nan 0.000 0.491 193 H N 2.502 121.710 119.070 0.230 0.000 3.046 193 H HA 0.092 4.658 4.556 0.017 0.000 0.303 193 H C 0.540 175.970 175.328 0.171 0.000 1.002 193 H CA 1.193 57.392 56.048 0.253 0.000 1.460 193 H CB 0.421 30.267 29.762 0.140 0.000 1.493 193 H HN 0.808 nan 8.280 nan 0.000 0.559 194 N N 6.241 124.869 118.700 -0.121 0.000 2.426 194 N HA 0.129 4.879 4.740 0.016 0.000 0.257 194 N C -2.039 173.257 175.510 -0.356 0.000 1.002 194 N CA -1.887 51.075 53.050 -0.147 0.000 0.942 194 N CB 1.282 39.782 38.487 0.020 0.000 1.112 194 N HN 0.433 nan 8.380 nan 0.000 0.499 195 P HA 0.067 nan 4.420 nan 0.000 0.264 195 P C 1.133 178.158 177.300 -0.458 0.000 1.259 195 P CA 0.257 63.049 63.100 -0.512 0.000 0.841 195 P CB 0.378 31.591 31.700 -0.812 0.000 1.232 196 T N -3.571 110.925 114.554 -0.096 0.000 2.867 196 T HA 0.074 4.434 4.350 0.016 0.000 0.268 196 T C 1.836 176.608 174.700 0.119 0.000 1.057 196 T CA 1.546 63.624 62.100 -0.036 0.000 1.136 196 T CB -1.437 67.450 68.868 0.033 0.000 0.874 196 T HN 0.201 nan 8.240 nan 0.000 0.466 197 G N 1.341 110.278 108.800 0.228 0.000 2.205 197 G HA2 -0.200 3.769 3.960 0.016 0.000 0.261 197 G HA3 -0.200 3.769 3.960 0.016 0.000 0.261 197 G C 0.100 175.143 174.900 0.238 0.000 0.980 197 G CA 0.146 45.371 45.100 0.209 0.000 0.632 197 G HN 0.642 nan 8.290 nan 0.000 0.533 198 I N 1.607 122.325 120.570 0.246 0.000 2.441 198 I HA 0.468 4.647 4.170 0.016 0.000 0.287 198 I C -0.284 175.969 176.117 0.227 0.000 1.049 198 I CA -0.523 60.894 61.300 0.196 0.000 1.381 198 I CB 0.868 38.946 38.000 0.130 0.000 1.409 198 I HN -0.050 nan 8.210 nan 0.000 0.523 199 D N 7.192 127.701 120.400 0.182 0.000 2.433 199 D HA 0.514 5.164 4.640 0.016 0.000 0.236 199 D C -2.348 173.975 176.300 0.039 0.000 1.026 199 D CA -1.133 52.992 54.000 0.208 0.000 0.884 199 D CB 1.886 42.865 40.800 0.298 0.000 1.384 199 D HN 0.282 nan 8.370 nan 0.000 0.477 200 P HA 0.125 nan 4.420 nan 0.000 0.275 200 P C 0.053 177.232 177.300 -0.203 0.000 1.228 200 P CA -0.338 62.505 63.100 -0.428 0.000 0.786 200 P CB 0.413 31.468 31.700 -1.075 0.000 0.927 201 T N -0.561 113.882 114.554 -0.184 0.000 2.754 201 T HA 0.071 4.431 4.350 0.016 0.000 0.286 201 T C 1.206 176.007 174.700 0.167 0.000 0.997 201 T CA -0.577 61.527 62.100 0.008 0.000 0.982 201 T CB 0.222 69.058 68.868 -0.052 0.000 1.027 201 T HN 0.180 nan 8.240 nan 0.000 0.529 202 L N 0.295 121.657 121.223 0.231 0.000 2.093 202 L HA 0.113 4.463 4.340 0.016 0.000 0.208 202 L C 2.580 179.584 176.870 0.224 0.000 1.085 202 L CA 1.728 56.752 54.840 0.306 0.000 0.755 202 L CB -1.143 41.029 42.059 0.188 0.000 0.904 202 L HN 0.869 nan 8.230 nan 0.000 0.435 203 E N -0.874 119.388 120.200 0.103 0.000 2.077 203 E HA -0.256 4.104 4.350 0.016 0.000 0.193 203 E C 2.171 178.788 176.600 0.029 0.000 0.989 203 E CA 1.455 57.891 56.400 0.060 0.000 0.800 203 E CB -0.115 29.592 29.700 0.013 0.000 0.746 203 E HN 0.625 nan 8.360 nan 0.000 0.452 204 Q N -0.849 118.884 119.800 -0.112 0.000 2.170 204 Q HA -0.174 4.175 4.340 0.016 0.000 0.203 204 Q C 1.667 177.651 176.000 -0.027 0.000 0.976 204 Q CA 1.235 56.835 55.803 -0.338 0.000 0.858 204 Q CB -0.093 28.169 28.738 -0.794 0.000 0.907 204 Q HN 0.442 nan 8.270 nan 0.000 0.433 205 W N 0.786 122.135 121.300 0.081 0.000 2.453 205 W HA -0.070 4.600 4.660 0.016 0.000 0.289 205 W C 2.145 178.778 176.519 0.191 0.000 1.215 205 W CA 0.316 57.796 57.345 0.225 0.000 1.297 205 W CB 0.158 29.763 29.460 0.242 0.000 1.113 205 W HN 0.142 nan 8.180 nan 0.000 0.551 206 Q N -0.534 119.469 119.800 0.339 0.000 2.291 206 Q HA -0.135 4.215 4.340 0.016 0.000 0.206 206 Q C 1.874 177.949 176.000 0.125 0.000 0.976 206 Q CA 1.666 57.580 55.803 0.185 0.000 0.875 206 Q CB -0.298 28.524 28.738 0.140 0.000 0.927 206 Q HN 0.192 nan 8.270 nan 0.000 0.450 207 T N 0.510 115.168 114.554 0.173 0.000 2.894 207 T HA 0.039 4.399 4.350 0.016 0.000 0.258 207 T C 1.687 176.494 174.700 0.177 0.000 1.043 207 T CA 0.486 62.694 62.100 0.180 0.000 1.141 207 T CB 0.026 69.069 68.868 0.291 0.000 0.873 207 T HN 0.166 nan 8.240 nan 0.000 0.449 208 L N 0.882 122.259 121.223 0.257 0.000 2.275 208 L HA 0.021 4.371 4.340 0.016 0.000 0.215 208 L C 2.863 179.706 176.870 -0.044 0.000 1.119 208 L CA 0.698 55.701 54.840 0.271 0.000 0.790 208 L CB -0.500 41.815 42.059 0.427 0.000 0.919 208 L HN 0.236 nan 8.230 nan 0.000 0.443 209 A N 0.474 123.063 122.820 -0.384 0.000 1.898 209 A HA -0.222 4.108 4.320 0.016 0.000 0.216 209 A C 2.278 179.753 177.584 -0.182 0.000 1.181 209 A CA 1.559 53.143 52.037 -0.756 0.000 0.620 209 A CB -0.356 18.349 19.000 -0.492 0.000 0.819 209 A HN 0.608 nan 8.150 nan 0.000 0.442 210 Q N -1.114 118.637 119.800 -0.082 0.000 2.212 210 Q HA 0.057 4.407 4.340 0.016 0.000 0.199 210 Q C 1.894 177.855 176.000 -0.064 0.000 0.950 210 Q CA 1.122 56.888 55.803 -0.061 0.000 0.863 210 Q CB -0.463 28.254 28.738 -0.035 0.000 0.944 210 Q HN 0.402 nan 8.270 nan 0.000 0.465 211 L N 2.204 123.421 121.223 -0.010 0.000 2.083 211 L HA -0.152 4.198 4.340 0.016 0.000 0.209 211 L C 2.451 179.223 176.870 -0.163 0.000 1.083 211 L CA 2.159 56.965 54.840 -0.056 0.000 0.752 211 L CB -0.410 41.696 42.059 0.078 0.000 0.899 211 L HN 0.454 nan 8.230 nan 0.000 0.433 212 S N -2.372 113.410 115.700 0.136 0.000 2.406 212 S HA -0.132 4.347 4.470 0.016 0.000 0.228 212 S C 1.962 176.576 174.600 0.023 0.000 1.020 212 S CA 1.101 59.520 58.200 0.366 0.000 0.965 212 S CB -0.880 62.842 63.200 0.870 0.000 0.798 212 S HN 0.277 nan 8.310 nan 0.000 0.488 213 V N 1.722 121.528 119.914 -0.180 0.000 2.591 213 V HA 0.001 4.131 4.120 0.016 0.000 0.249 213 V C 2.524 178.470 176.094 -0.248 0.000 1.053 213 V CA 1.936 64.019 62.300 -0.362 0.000 1.068 213 V CB -0.268 31.323 31.823 -0.387 0.000 0.689 213 V HN 0.673 nan 8.190 nan 0.000 0.462 214 E N -0.306 119.752 120.200 -0.237 0.000 2.152 214 E HA -0.225 4.135 4.350 0.016 0.000 0.192 214 E C 1.971 178.388 176.600 -0.304 0.000 0.983 214 E CA 1.033 57.296 56.400 -0.229 0.000 0.818 214 E CB 0.055 29.636 29.700 -0.198 0.000 0.758 214 E HN 0.508 nan 8.360 nan 0.000 0.467 215 K N -0.745 119.362 120.400 -0.489 0.000 2.374 215 K HA 0.114 4.443 4.320 0.016 0.000 0.196 215 K C 0.371 176.621 176.600 -0.584 0.000 1.023 215 K CA 0.636 56.511 56.287 -0.687 0.000 1.103 215 K CB 0.663 32.348 32.500 -1.358 0.000 0.848 215 K HN 0.245 nan 8.250 nan 0.000 0.528 216 G N 1.245 109.832 108.800 -0.354 0.000 2.272 216 G HA2 -0.199 3.770 3.960 0.016 0.000 0.280 216 G HA3 -0.199 3.770 3.960 0.016 0.000 0.280 216 G C -0.554 174.364 174.900 0.031 0.000 1.067 216 G CA -0.142 44.875 45.100 -0.138 0.000 0.902 216 G HN 0.097 nan 8.290 nan 0.000 0.500 217 W N -1.293 120.060 121.300 0.089 0.000 2.332 217 W HA 0.711 5.381 4.660 0.016 0.000 0.351 217 W C 0.211 176.854 176.519 0.207 0.000 1.195 217 W CA -1.531 55.893 57.345 0.132 0.000 1.334 217 W CB 1.003 30.552 29.460 0.149 0.000 1.206 217 W HN 0.217 nan 8.180 nan 0.000 0.637 218 L N 4.809 126.284 121.223 0.420 0.000 2.295 218 L HA 0.454 4.804 4.340 0.016 0.000 0.281 218 L C -2.421 174.596 176.870 0.245 0.000 1.018 218 L CA -1.970 53.061 54.840 0.318 0.000 0.841 218 L CB 1.059 43.256 42.059 0.231 0.000 1.218 218 L HN -0.038 nan 8.230 nan 0.000 0.424 219 P HA 0.275 nan 4.420 nan 0.000 0.281 219 P C -1.205 176.178 177.300 0.138 0.000 1.252 219 P CA -0.129 63.090 63.100 0.197 0.000 0.778 219 P CB 0.957 32.847 31.700 0.317 0.000 0.895 220 L N 4.585 125.810 121.223 0.002 0.000 2.388 220 L HA 0.473 4.822 4.340 0.016 0.000 0.267 220 L C -1.093 175.802 176.870 0.042 0.000 0.995 220 L CA -0.812 54.083 54.840 0.091 0.000 0.864 220 L CB 0.258 42.367 42.059 0.084 0.000 1.216 220 L HN 0.222 nan 8.230 nan 0.000 0.430 221 F N 2.559 122.573 119.950 0.107 0.000 2.410 221 F HA 0.223 4.760 4.527 0.016 0.000 0.348 221 F C 0.537 176.364 175.800 0.045 0.000 1.106 221 F CA -0.073 57.950 58.000 0.038 0.000 1.163 221 F CB 0.992 39.936 39.000 -0.093 0.000 1.129 221 F HN 0.386 nan 8.300 nan 0.000 0.516 222 D N 3.915 124.440 120.400 0.208 0.000 2.427 222 D HA 0.191 4.841 4.640 0.016 0.000 0.226 222 D C -1.346 175.004 176.300 0.083 0.000 1.076 222 D CA -0.244 53.839 54.000 0.138 0.000 0.849 222 D CB 0.183 41.047 40.800 0.106 0.000 1.052 222 D HN 0.119 nan 8.370 nan 0.000 0.515 223 F N 2.848 122.825 119.950 0.046 0.000 2.307 223 F HA 0.481 5.019 4.527 0.017 0.000 0.369 223 F C 0.763 176.497 175.800 -0.110 0.000 1.076 223 F CA -0.981 57.017 58.000 -0.003 0.000 1.149 223 F CB 1.360 40.322 39.000 -0.064 0.000 1.410 223 F HN 0.500 nan 8.300 nan 0.000 0.481 224 A N 3.270 126.155 122.820 0.109 0.000 2.469 224 A HA 0.276 4.605 4.320 0.016 0.000 0.245 224 A C -0.424 176.880 177.584 -0.466 0.000 1.221 224 A CA 0.170 52.043 52.037 -0.273 0.000 0.946 224 A CB -0.210 18.471 19.000 -0.532 0.000 1.049 224 A HN 0.573 nan 8.150 nan 0.000 0.529 225 Y N -0.311 120.097 120.300 0.181 0.000 2.810 225 Y HA 0.271 4.831 4.550 0.017 0.000 0.255 225 Y C 0.325 176.442 175.900 0.362 0.000 0.979 225 Y CA -0.732 57.517 58.100 0.247 0.000 1.106 225 Y CB -0.024 38.508 38.460 0.120 0.000 1.209 225 Y HN 0.374 nan 8.280 nan 0.000 0.646 226 Q N 0.935 120.920 119.800 0.308 0.000 2.255 226 Q HA 0.381 4.731 4.340 0.016 0.000 0.280 226 Q C 1.178 177.274 176.000 0.160 0.000 1.068 226 Q CA 1.571 57.443 55.803 0.115 0.000 0.911 226 Q CB 0.408 28.952 28.738 -0.323 0.000 1.157 226 Q HN 0.816 nan 8.270 nan 0.000 0.380 227 G N 3.304 112.169 108.800 0.109 0.000 2.238 227 G HA2 -0.263 3.706 3.960 0.016 0.000 0.217 227 G HA3 -0.263 3.706 3.960 0.016 0.000 0.217 227 G C 0.200 175.034 174.900 -0.109 0.000 0.996 227 G CA 0.040 45.107 45.100 -0.054 0.000 0.632 227 G HN 0.660 nan 8.290 nan 0.000 0.503 228 F N 1.481 121.477 119.950 0.076 0.000 2.789 228 F HA 0.547 5.082 4.527 0.014 0.000 0.300 228 F C 2.455 178.283 175.800 0.047 0.000 1.132 228 F CA 1.384 59.418 58.000 0.057 0.000 1.404 228 F CB 0.349 39.413 39.000 0.107 0.000 1.114 228 F HN 0.375 nan 8.300 nan 0.000 0.584 229 A N -0.236 122.718 122.820 0.224 0.000 1.909 229 A HA 0.206 4.535 4.320 0.016 0.000 0.210 229 A C 2.068 179.715 177.584 0.105 0.000 1.273 229 A CA 0.611 52.750 52.037 0.171 0.000 0.654 229 A CB 0.066 19.186 19.000 0.200 0.000 0.945 229 A HN 0.226 nan 8.150 nan 0.000 0.471 230 R N -2.606 117.942 120.500 0.081 0.000 2.562 230 R HA 0.366 4.716 4.340 0.016 0.000 0.191 230 R C 0.567 176.860 176.300 -0.012 0.000 0.835 230 R CA 0.669 56.791 56.100 0.037 0.000 1.036 230 R CB 1.357 31.690 30.300 0.055 0.000 1.437 230 R HN 0.574 nan 8.270 nan 0.000 0.654 234 E N 0.932 121.100 120.200 -0.052 0.000 2.166 234 E HA -0.034 4.326 4.350 0.016 0.000 0.192 234 E C 1.381 177.973 176.600 -0.013 0.000 0.967 234 E CA 0.826 57.202 56.400 -0.040 0.000 0.840 234 E CB 0.436 30.116 29.700 -0.034 0.000 0.795 234 E HN 0.416 nan 8.360 nan 0.000 0.470 235 E N 1.403 121.604 120.200 0.001 0.000 2.031 235 E HA -0.157 4.203 4.350 0.016 0.000 0.193 235 E C 1.438 178.075 176.600 0.062 0.000 0.994 235 E CA 1.310 57.728 56.400 0.030 0.000 0.800 235 E CB -0.080 29.639 29.700 0.032 0.000 0.752 235 E HN 0.092 nan 8.360 nan 0.000 0.447 236 D N -0.424 120.028 120.400 0.087 0.000 2.384 236 D HA -0.083 4.567 4.640 0.016 0.000 0.222 236 D C 1.034 177.475 176.300 0.236 0.000 0.976 236 D CA 0.959 55.066 54.000 0.179 0.000 0.915 236 D CB 0.008 40.942 40.800 0.224 0.000 0.896 236 D HN 0.222 nan 8.370 nan 0.000 0.523 237 A N -0.148 122.737 122.820 0.109 0.000 2.303 237 A HA 0.074 4.404 4.320 0.016 0.000 0.217 237 A C 1.773 179.322 177.584 -0.059 0.000 1.205 237 A CA -0.129 51.968 52.037 0.100 0.000 0.875 237 A CB 0.054 19.024 19.000 -0.050 0.000 0.910 237 A HN 0.044 nan 8.150 nan 0.000 0.501 238 E N 0.154 120.316 120.200 -0.064 0.000 2.130 238 E HA -0.187 4.173 4.350 0.016 0.000 0.196 238 E C 2.006 178.473 176.600 -0.221 0.000 0.998 238 E CA 1.101 57.450 56.400 -0.086 0.000 0.806 238 E CB -0.181 29.511 29.700 -0.013 0.000 0.738 238 E HN 0.622 nan 8.360 nan 0.000 0.459 239 G N 1.465 109.931 108.800 -0.556 0.000 2.404 239 G HA2 -0.223 3.746 3.960 0.016 0.000 0.214 239 G HA3 -0.223 3.746 3.960 0.016 0.000 0.214 239 G C 1.496 175.939 174.900 -0.761 0.000 1.189 239 G CA 0.224 44.651 45.100 -1.122 0.000 0.789 239 G HN 0.182 nan 8.290 nan 0.000 0.533 240 L N 0.315 120.940 121.223 -0.996 0.000 2.042 240 L HA -0.076 4.274 4.340 0.016 0.000 0.210 240 L C 3.004 179.683 176.870 -0.319 0.000 1.076 240 L CA 1.601 55.740 54.840 -1.168 0.000 0.749 240 L CB -0.295 41.135 42.059 -1.048 0.000 0.893 240 L HN 0.212 nan 8.230 nan 0.000 0.432 241 R N -0.385 120.022 120.500 -0.155 0.000 2.148 241 R HA -0.089 4.261 4.340 0.016 0.000 0.227 241 R C 2.281 178.629 176.300 0.081 0.000 1.103 241 R CA 1.090 57.210 56.100 0.033 0.000 0.983 241 R CB -0.320 29.998 30.300 0.029 0.000 0.874 241 R HN 0.492 nan 8.270 nan 0.000 0.451 242 A N 0.434 123.304 122.820 0.083 0.000 1.929 242 A HA -0.099 4.230 4.320 0.016 0.000 0.216 242 A C 1.738 179.466 177.584 0.240 0.000 1.176 242 A CA 0.958 53.090 52.037 0.159 0.000 0.628 242 A CB -0.394 18.722 19.000 0.194 0.000 0.816 242 A HN 0.168 nan 8.150 nan 0.000 0.444 243 F N 0.120 120.111 119.950 0.070 0.000 2.206 243 F HA 0.023 4.560 4.527 0.017 0.000 0.298 243 F C 2.650 178.524 175.800 0.123 0.000 1.090 243 F CA 0.839 58.912 58.000 0.121 0.000 1.323 243 F CB -0.326 38.771 39.000 0.161 0.000 1.028 243 F HN 0.244 nan 8.300 nan 0.000 0.492 244 A N -0.620 122.368 122.820 0.280 0.000 2.167 244 A HA 0.193 4.523 4.320 0.016 0.000 0.214 244 A C 2.255 179.909 177.584 0.118 0.000 1.151 244 A CA 1.119 53.261 52.037 0.176 0.000 0.735 244 A CB -0.948 18.133 19.000 0.135 0.000 0.802 244 A HN 0.258 nan 8.150 nan 0.000 0.467 245 A N 0.308 123.208 122.820 0.134 0.000 1.930 245 A HA 0.064 4.394 4.320 0.016 0.000 0.215 245 A C 2.113 179.754 177.584 0.094 0.000 1.176 245 A CA 1.484 53.574 52.037 0.089 0.000 0.632 245 A CB -0.420 18.628 19.000 0.080 0.000 0.819 245 A HN 0.721 nan 8.150 nan 0.000 0.445 246 M N -2.482 117.207 119.600 0.149 0.000 2.337 246 M HA 0.332 4.822 4.480 0.016 0.000 0.256 246 M C 0.041 176.411 176.300 0.116 0.000 1.075 246 M CA -0.034 55.331 55.300 0.108 0.000 1.024 246 M CB 0.002 32.634 32.600 0.053 0.000 1.429 246 M HN 0.191 nan 8.290 nan 0.000 0.497 247 H N 1.554 120.671 119.070 0.079 0.000 2.472 247 H HA 0.350 4.916 4.556 0.016 0.000 0.335 247 H C 0.010 175.387 175.328 0.081 0.000 1.136 247 H CA -0.390 55.722 56.048 0.106 0.000 1.264 247 H CB 1.963 31.843 29.762 0.198 0.000 1.486 247 H HN 0.208 nan 8.280 nan 0.000 0.517 248 K N 0.995 121.499 120.400 0.173 0.000 2.352 248 K HA 0.087 4.416 4.320 0.016 0.000 0.194 248 K C -0.174 176.505 176.600 0.132 0.000 1.038 248 K CA 0.588 56.941 56.287 0.110 0.000 1.023 248 K CB 0.667 33.207 32.500 0.067 0.000 0.840 248 K HN 0.605 nan 8.250 nan 0.000 0.519 249 E N 1.103 121.424 120.200 0.201 0.000 2.275 249 E HA 0.391 4.751 4.350 0.016 0.000 0.270 249 E C -1.393 175.369 176.600 0.270 0.000 0.882 249 E CA -0.770 55.753 56.400 0.205 0.000 0.758 249 E CB 1.991 31.809 29.700 0.197 0.000 1.195 249 E HN -0.058 nan 8.360 nan 0.000 0.419 250 L N 0.030 121.398 121.223 0.242 0.000 2.794 250 L HA 0.671 5.020 4.340 0.016 0.000 0.261 250 L C -1.477 175.551 176.870 0.264 0.000 0.989 250 L CA -0.990 54.016 54.840 0.277 0.000 0.900 250 L CB 1.012 43.253 42.059 0.303 0.000 1.473 250 L HN 0.645 nan 8.230 nan 0.000 0.414 251 I N 0.331 121.072 120.570 0.286 0.000 2.828 251 I HA 0.956 5.136 4.170 0.016 0.000 0.302 251 I C -1.495 174.804 176.117 0.304 0.000 1.101 251 I CA -1.103 60.358 61.300 0.269 0.000 1.031 251 I CB 2.367 40.515 38.000 0.247 0.000 1.231 251 I HN 0.800 nan 8.210 nan 0.000 0.427 252 V N 5.180 125.257 119.914 0.273 0.000 2.733 252 V HA 0.900 5.029 4.120 0.016 0.000 0.306 252 V C -0.863 175.348 176.094 0.195 0.000 1.084 252 V CA 0.051 62.512 62.300 0.269 0.000 0.905 252 V CB 1.620 33.595 31.823 0.254 0.000 1.010 252 V HN 1.195 nan 8.190 nan 0.000 0.424 253 A N 5.131 128.066 122.820 0.193 0.000 2.287 253 A HA 0.927 5.257 4.320 0.016 0.000 0.317 253 A C -0.002 177.636 177.584 0.091 0.000 1.220 253 A CA -0.003 52.113 52.037 0.132 0.000 0.835 253 A CB 1.127 20.216 19.000 0.149 0.000 1.180 253 A HN 1.583 nan 8.150 nan 0.000 0.500 254 S N 1.193 116.888 115.700 -0.010 0.000 2.566 254 S HA 0.837 5.316 4.470 0.016 0.000 0.298 254 S C -0.262 174.181 174.600 -0.263 0.000 1.083 254 S CA -0.529 57.597 58.200 -0.125 0.000 0.978 254 S CB 1.721 64.774 63.200 -0.245 0.000 1.073 254 S HN 1.380 nan 8.310 nan 0.000 0.491 255 S N 0.354 115.852 115.700 -0.336 0.000 2.521 255 S HA 0.591 5.071 4.470 0.016 0.000 0.295 255 S C -1.262 173.094 174.600 -0.407 0.000 1.098 255 S CA -0.612 57.386 58.200 -0.337 0.000 0.999 255 S CB 0.710 63.754 63.200 -0.260 0.000 1.034 255 S HN 0.667 nan 8.310 nan 0.000 0.483 256 Y N 2.530 122.762 120.300 -0.113 0.000 2.555 256 Y HA 0.315 4.877 4.550 0.020 0.000 0.259 256 Y C 2.177 178.008 175.900 -0.115 0.000 1.179 256 Y CA -0.264 57.756 58.100 -0.133 0.000 1.230 256 Y CB -0.139 38.108 38.460 -0.354 0.000 1.146 256 Y HN 0.614 nan 8.280 nan 0.000 0.526 257 S N 0.607 116.286 115.700 -0.036 0.000 2.363 257 S HA -0.222 4.257 4.470 0.016 0.000 0.218 257 S C 1.921 176.301 174.600 -0.367 0.000 1.035 257 S CA 1.855 59.973 58.200 -0.137 0.000 1.043 257 S CB -0.104 63.088 63.200 -0.013 0.000 0.986 257 S HN 0.377 nan 8.310 nan 0.000 0.423 258 K N 2.110 122.406 120.400 -0.173 0.000 2.057 258 K HA -0.024 4.306 4.320 0.016 0.000 0.206 258 K C 1.708 178.438 176.600 0.217 0.000 1.050 258 K CA 1.342 57.606 56.287 -0.039 0.000 0.935 258 K CB -0.288 32.189 32.500 -0.037 0.000 0.715 258 K HN 0.436 nan 8.250 nan 0.000 0.439 259 N N -0.080 118.848 118.700 0.381 0.000 2.515 259 N HA -0.102 4.648 4.740 0.016 0.000 0.185 259 N C 0.481 176.250 175.510 0.432 0.000 1.109 259 N CA 0.961 54.327 53.050 0.526 0.000 0.903 259 N CB -0.003 38.808 38.487 0.540 0.000 0.969 259 N HN 0.149 nan 8.380 nan 0.000 0.450 260 F N -0.905 119.108 119.950 0.105 0.000 2.798 260 F HA 0.418 4.951 4.527 0.010 0.000 0.328 260 F C 1.525 177.263 175.800 -0.103 0.000 1.098 260 F CA -0.116 57.885 58.000 0.001 0.000 1.172 260 F CB 0.516 39.402 39.000 -0.190 0.000 1.072 260 F HN 0.127 nan 8.300 nan 0.000 0.555 261 G N 1.395 110.142 108.800 -0.087 0.000 2.258 261 G HA2 -0.325 3.644 3.960 0.016 0.000 0.274 261 G HA3 -0.325 3.644 3.960 0.016 0.000 0.274 261 G C 0.692 175.377 174.900 -0.359 0.000 1.021 261 G CA 0.483 45.356 45.100 -0.378 0.000 0.798 261 G HN 0.410 nan 8.290 nan 0.000 0.507 262 L N -0.131 120.929 121.223 -0.271 0.000 2.737 262 L HA 0.256 4.606 4.340 0.016 0.000 0.236 262 L C 2.201 179.025 176.870 -0.075 0.000 1.219 262 L CA -0.764 54.011 54.840 -0.108 0.000 1.021 262 L CB -0.435 41.588 42.059 -0.060 0.000 1.291 262 L HN 0.308 nan 8.230 nan 0.000 0.470 263 Y N 0.836 121.172 120.300 0.059 0.000 1.967 263 Y HA -0.409 4.150 4.550 0.016 0.000 0.255 263 Y C 2.403 178.310 175.900 0.011 0.000 1.197 263 Y CA 2.112 60.228 58.100 0.028 0.000 1.088 263 Y CB -0.938 37.541 38.460 0.032 0.000 0.917 263 Y HN 0.557 nan 8.280 nan 0.000 0.497 264 N N 0.123 118.942 118.700 0.199 0.000 2.515 264 N HA -0.068 4.682 4.740 0.016 0.000 0.191 264 N C 0.826 176.366 175.510 0.051 0.000 1.182 264 N CA 0.935 54.045 53.050 0.100 0.000 0.879 264 N CB -0.217 38.319 38.487 0.082 0.000 0.984 264 N HN 0.395 nan 8.380 nan 0.000 0.453 265 E N 0.551 120.778 120.200 0.045 0.000 2.452 265 E HA 0.192 4.552 4.350 0.016 0.000 0.197 265 E C -0.496 176.093 176.600 -0.019 0.000 1.022 265 E CA -0.114 56.300 56.400 0.022 0.000 0.890 265 E CB 0.187 29.920 29.700 0.055 0.000 0.918 265 E HN 0.105 nan 8.360 nan 0.000 0.496 266 R N -0.332 120.157 120.500 -0.018 0.000 2.717 266 R HA -0.131 4.218 4.340 0.016 0.000 0.298 266 R C -1.054 175.199 176.300 -0.078 0.000 0.971 266 R CA 0.532 56.603 56.100 -0.049 0.000 0.773 266 R CB -2.568 27.687 30.300 -0.076 0.000 2.073 266 R HN 0.109 nan 8.270 nan 0.000 0.494 267 V N 0.510 120.396 119.914 -0.047 0.000 2.525 267 V HA 0.939 5.068 4.120 0.016 0.000 0.299 267 V C 0.232 176.368 176.094 0.070 0.000 1.034 267 V CA 0.537 62.825 62.300 -0.021 0.000 0.863 267 V CB 2.039 33.839 31.823 -0.039 0.000 0.999 267 V HN 0.829 nan 8.190 nan 0.000 0.423 268 G N 4.117 112.974 108.800 0.094 0.000 2.550 268 G HA2 0.941 4.911 3.960 0.016 0.000 0.293 268 G HA3 0.941 4.911 3.960 0.016 0.000 0.293 268 G C -1.246 173.753 174.900 0.164 0.000 1.402 268 G CA -0.165 44.952 45.100 0.029 0.000 0.784 268 G HN 1.727 nan 8.290 nan 0.000 0.482 269 A N -1.624 121.241 122.820 0.075 0.000 2.572 269 A HA 0.666 4.996 4.320 0.016 0.000 0.295 269 A C -1.092 176.549 177.584 0.095 0.000 1.072 269 A CA -0.230 51.902 52.037 0.159 0.000 0.691 269 A CB 1.518 20.633 19.000 0.191 0.000 1.291 269 A HN 1.966 nan 8.150 nan 0.000 0.404 270 C N 2.578 121.964 119.300 0.145 0.000 2.301 270 C HA 0.746 5.216 4.460 0.016 0.000 0.313 270 C C 0.636 175.722 174.990 0.161 0.000 1.121 270 C CA 0.282 59.388 59.018 0.146 0.000 1.507 270 C CB -0.981 26.853 27.740 0.156 0.000 1.975 270 C HN 1.102 nan 8.230 nan 0.000 0.425 271 T N 4.258 118.893 114.554 0.135 0.000 2.875 271 T HA 0.620 4.980 4.350 0.016 0.000 0.284 271 T C -0.805 173.990 174.700 0.159 0.000 0.995 271 T CA -0.470 61.710 62.100 0.134 0.000 1.060 271 T CB 1.202 70.156 68.868 0.143 0.000 0.967 271 T HN 0.705 nan 8.240 nan 0.000 0.476 272 L N 5.219 126.506 121.223 0.107 0.000 2.342 272 L HA 0.677 5.027 4.340 0.016 0.000 0.276 272 L C -0.552 176.357 176.870 0.064 0.000 0.997 272 L CA -0.817 54.081 54.840 0.097 0.000 0.838 272 L CB 1.585 43.678 42.059 0.056 0.000 1.224 272 L HN 0.757 nan 8.230 nan 0.000 0.416 273 V N 3.876 123.844 119.914 0.090 0.000 2.435 273 V HA 0.987 5.117 4.120 0.016 0.000 0.290 273 V C -0.105 176.027 176.094 0.064 0.000 1.030 273 V CA 0.302 62.614 62.300 0.021 0.000 0.881 273 V CB 1.217 32.992 31.823 -0.080 0.000 0.983 273 V HN 0.903 nan 8.190 nan 0.000 0.445 274 A N 4.705 127.550 122.820 0.043 0.000 2.347 274 A HA 0.937 5.266 4.320 0.016 0.000 0.301 274 A C 1.325 178.937 177.584 0.046 0.000 1.163 274 A CA -0.265 51.816 52.037 0.072 0.000 0.860 274 A CB 1.204 20.253 19.000 0.082 0.000 1.367 274 A HN 1.961 nan 8.150 nan 0.000 0.461 275 A N -0.489 122.365 122.820 0.056 0.000 2.019 275 A HA 0.196 4.526 4.320 0.016 0.000 0.219 275 A C 0.637 178.233 177.584 0.020 0.000 1.164 275 A CA 2.056 54.117 52.037 0.039 0.000 0.644 275 A CB -0.608 18.418 19.000 0.044 0.000 0.805 275 A HN 1.012 nan 8.150 nan 0.000 0.449 276 D N -4.080 116.333 120.400 0.021 0.000 2.692 276 D HA 0.104 4.753 4.640 0.016 0.000 0.290 276 D C 0.613 176.920 176.300 0.011 0.000 1.281 276 D CA 0.208 54.214 54.000 0.010 0.000 0.804 276 D CB 0.461 41.269 40.800 0.014 0.000 1.331 276 D HN -0.060 nan 8.370 nan 0.000 0.432 277 S N -0.444 115.259 115.700 0.004 0.000 2.369 277 S HA -0.284 4.196 4.470 0.016 0.000 0.225 277 S C 1.474 176.087 174.600 0.021 0.000 1.043 277 S CA 2.186 60.388 58.200 0.004 0.000 1.074 277 S CB -0.520 62.681 63.200 0.002 0.000 0.962 277 S HN 0.511 nan 8.310 nan 0.000 0.433 278 E N -0.052 120.165 120.200 0.027 0.000 2.097 278 E HA -0.130 4.230 4.350 0.016 0.000 0.196 278 E C 2.109 178.742 176.600 0.054 0.000 1.000 278 E CA 1.849 58.272 56.400 0.038 0.000 0.804 278 E CB -0.634 29.086 29.700 0.033 0.000 0.740 278 E HN 0.694 nan 8.360 nan 0.000 0.454 279 T N 0.264 114.851 114.554 0.055 0.000 2.770 279 T HA -0.076 4.283 4.350 0.016 0.000 0.263 279 T C 1.939 176.696 174.700 0.095 0.000 1.039 279 T CA 1.024 63.170 62.100 0.076 0.000 1.142 279 T CB -0.330 68.582 68.868 0.073 0.000 0.868 279 T HN 0.027 nan 8.240 nan 0.000 0.435 280 V N 1.812 121.769 119.914 0.071 0.000 2.515 280 V HA -0.148 3.981 4.120 0.016 0.000 0.250 280 V C 1.967 178.119 176.094 0.097 0.000 1.058 280 V CA 1.828 64.168 62.300 0.068 0.000 1.064 280 V CB -0.503 31.323 31.823 0.004 0.000 0.675 280 V HN 0.350 nan 8.190 nan 0.000 0.461 281 D N -0.202 120.248 120.400 0.083 0.000 2.084 281 D HA -0.173 4.477 4.640 0.016 0.000 0.196 281 D C 2.273 178.666 176.300 0.155 0.000 0.985 281 D CA 1.617 55.686 54.000 0.114 0.000 0.826 281 D CB -0.318 40.527 40.800 0.075 0.000 0.978 281 D HN 0.369 nan 8.370 nan 0.000 0.456 282 R N 0.424 120.998 120.500 0.123 0.000 2.081 282 R HA -0.060 4.290 4.340 0.016 0.000 0.235 282 R C 2.001 178.397 176.300 0.160 0.000 1.131 282 R CA 1.438 57.611 56.100 0.122 0.000 0.960 282 R CB -0.126 30.234 30.300 0.099 0.000 0.856 282 R HN 0.120 nan 8.270 nan 0.000 0.436 283 A N -0.133 122.803 122.820 0.194 0.000 1.968 283 A HA -0.123 4.206 4.320 0.016 0.000 0.217 283 A C 1.853 179.556 177.584 0.198 0.000 1.169 283 A CA 0.730 52.929 52.037 0.270 0.000 0.638 283 A CB -0.571 18.606 19.000 0.296 0.000 0.812 283 A HN 0.464 nan 8.150 nan 0.000 0.446 284 F N 1.907 121.852 119.950 -0.008 0.000 2.234 284 F HA -0.140 4.396 4.527 0.015 0.000 0.299 284 F C 2.729 178.516 175.800 -0.022 0.000 1.087 284 F CA 1.378 59.339 58.000 -0.065 0.000 1.340 284 F CB -0.318 38.661 39.000 -0.035 0.000 1.031 284 F HN 0.338 nan 8.300 nan 0.000 0.500 285 S N -0.725 114.992 115.700 0.029 0.000 2.399 285 S HA -0.209 4.271 4.470 0.016 0.000 0.231 285 S C 1.873 176.442 174.600 -0.053 0.000 1.022 285 S CA 0.986 59.162 58.200 -0.039 0.000 0.983 285 S CB -0.544 62.678 63.200 0.037 0.000 0.803 285 S HN 0.430 nan 8.310 nan 0.000 0.480 286 Q N 0.598 120.426 119.800 0.045 0.000 2.137 286 Q HA 0.137 4.487 4.340 0.016 0.000 0.198 286 Q C 2.147 178.214 176.000 0.111 0.000 0.960 286 Q CA 1.210 57.091 55.803 0.130 0.000 0.847 286 Q CB -0.441 28.468 28.738 0.284 0.000 0.915 286 Q HN 0.742 nan 8.270 nan 0.000 0.448 287 M N 0.694 120.260 119.600 -0.057 0.000 2.117 287 M HA -0.202 4.287 4.480 0.016 0.000 0.262 287 M C 1.758 177.886 176.300 -0.287 0.000 1.065 287 M CA 1.608 56.761 55.300 -0.244 0.000 1.114 287 M CB 0.101 32.373 32.600 -0.547 0.000 1.361 287 M HN -0.052 nan 8.290 nan 0.000 0.408 288 K N 0.157 120.302 120.400 -0.424 0.000 2.057 288 K HA -0.071 4.259 4.320 0.016 0.000 0.207 288 K C 1.990 178.467 176.600 -0.206 0.000 1.049 288 K CA 1.454 57.523 56.287 -0.363 0.000 0.931 288 K CB -0.358 31.915 32.500 -0.378 0.000 0.714 288 K HN 0.475 nan 8.250 nan 0.000 0.440 289 A N 1.279 124.020 122.820 -0.132 0.000 1.978 289 A HA -0.152 4.177 4.320 0.016 0.000 0.220 289 A C 2.310 179.843 177.584 -0.086 0.000 1.170 289 A CA 1.908 53.894 52.037 -0.085 0.000 0.636 289 A CB -0.689 18.291 19.000 -0.035 0.000 0.810 289 A HN 0.349 nan 8.150 nan 0.000 0.448 290 A N -0.269 122.512 122.820 -0.066 0.000 1.930 290 A HA -0.012 4.318 4.320 0.016 0.000 0.217 290 A C 2.082 179.578 177.584 -0.147 0.000 1.175 290 A CA 1.443 53.449 52.037 -0.052 0.000 0.627 290 A CB -0.507 18.514 19.000 0.035 0.000 0.815 290 A HN 0.479 nan 8.150 nan 0.000 0.443 291 I N -1.002 119.431 120.570 -0.228 0.000 2.163 291 I HA -0.198 3.982 4.170 0.016 0.000 0.240 291 I C 2.546 178.377 176.117 -0.476 0.000 1.081 291 I CA 1.545 62.574 61.300 -0.452 0.000 1.353 291 I CB -0.214 37.552 38.000 -0.391 0.000 1.054 291 I HN 0.238 nan 8.210 nan 0.000 0.407 292 R N 1.677 122.000 120.500 -0.294 0.000 2.211 292 R HA -0.143 4.207 4.340 0.016 0.000 0.240 292 R C 1.800 177.991 176.300 -0.182 0.000 1.144 292 R CA 1.764 57.731 56.100 -0.221 0.000 0.992 292 R CB -0.582 29.625 30.300 -0.156 0.000 0.869 292 R HN 0.416 nan 8.270 nan 0.000 0.462 293 A N -0.730 121.991 122.820 -0.166 0.000 2.195 293 A HA 0.095 4.425 4.320 0.016 0.000 0.210 293 A C 1.682 179.202 177.584 -0.107 0.000 1.165 293 A CA 0.552 52.523 52.037 -0.110 0.000 0.806 293 A CB -0.306 18.650 19.000 -0.074 0.000 0.847 293 A HN 0.389 nan 8.150 nan 0.000 0.482 294 N N -0.346 118.245 118.700 -0.181 0.000 2.433 294 N HA 0.109 4.858 4.740 0.016 0.000 0.213 294 N C -0.151 175.328 175.510 -0.052 0.000 1.032 294 N CA 1.062 54.040 53.050 -0.120 0.000 1.047 294 N CB 0.022 38.411 38.487 -0.162 0.000 1.293 294 N HN 0.416 nan 8.380 nan 0.000 0.524 295 Y N -1.036 119.259 120.300 -0.010 0.000 2.409 295 Y HA 0.605 5.165 4.550 0.018 0.000 0.343 295 Y C 1.139 177.028 175.900 -0.018 0.000 0.973 295 Y CA -1.028 57.068 58.100 -0.007 0.000 1.064 295 Y CB 1.123 39.581 38.460 -0.002 0.000 1.207 295 Y HN -0.093 nan 8.280 nan 0.000 0.452 296 S N 1.895 117.607 115.700 0.019 0.000 2.382 296 S HA -0.070 4.410 4.470 0.016 0.000 0.228 296 S C 0.113 174.675 174.600 -0.063 0.000 1.027 296 S CA 1.456 59.607 58.200 -0.082 0.000 0.991 296 S CB -0.655 62.490 63.200 -0.092 0.000 0.823 296 S HN 0.909 nan 8.310 nan 0.000 0.469 297 N N -0.193 118.589 118.700 0.137 0.000 2.823 297 N HA 0.351 5.101 4.740 0.016 0.000 0.251 297 N C -3.426 172.274 175.510 0.316 0.000 1.392 297 N CA -1.457 51.696 53.050 0.172 0.000 0.864 297 N CB 1.388 39.930 38.487 0.092 0.000 1.481 297 N HN 0.034 nan 8.380 nan 0.000 0.508 298 P HA 0.333 nan 4.420 nan 0.000 0.278 298 P C -2.739 174.550 177.300 -0.018 0.000 1.258 298 P CA -1.211 61.916 63.100 0.045 0.000 0.811 298 P CB 0.158 31.853 31.700 -0.008 0.000 1.063 299 P HA 0.124 nan 4.420 nan 0.000 0.276 299 P C 0.458 177.702 177.300 -0.093 0.000 1.243 299 P CA -0.070 62.989 63.100 -0.069 0.000 0.768 299 P CB 0.813 32.462 31.700 -0.084 0.000 0.856 300 A N 3.567 126.353 122.820 -0.057 0.000 1.898 300 A HA -0.232 4.098 4.320 0.016 0.000 0.216 300 A C 2.119 179.652 177.584 -0.086 0.000 1.181 300 A CA 1.756 53.747 52.037 -0.078 0.000 0.620 300 A CB -1.669 17.306 19.000 -0.041 0.000 0.819 300 A HN 0.668 nan 8.150 nan 0.000 0.442 301 H N -0.372 118.632 119.070 -0.111 0.000 2.296 301 H HA -0.149 4.403 4.556 -0.008 0.000 0.291 301 H C 2.242 177.495 175.328 -0.125 0.000 1.074 301 H CA 2.695 58.683 56.048 -0.100 0.000 1.176 301 H CB -0.737 28.979 29.762 -0.076 0.000 1.357 301 H HN 0.338 nan 8.280 nan 0.000 0.520 302 G N -0.699 108.038 108.800 -0.105 0.000 2.462 302 G HA2 -0.232 3.737 3.960 0.016 0.000 0.220 302 G HA3 -0.232 3.737 3.960 0.016 0.000 0.220 302 G C 1.763 176.483 174.900 -0.300 0.000 1.121 302 G CA 0.993 45.980 45.100 -0.188 0.000 0.758 302 G HN 0.661 nan 8.290 nan 0.000 0.559 303 A N 1.223 123.827 122.820 -0.361 0.000 1.898 303 A HA 0.073 4.402 4.320 0.016 0.000 0.214 303 A C 2.743 180.128 177.584 -0.332 0.000 1.183 303 A CA 2.102 53.801 52.037 -0.563 0.000 0.622 303 A CB -0.643 17.853 19.000 -0.840 0.000 0.824 303 A HN 0.608 nan 8.150 nan 0.000 0.444 304 S N -0.081 115.460 115.700 -0.265 0.000 2.382 304 S HA -0.124 4.355 4.470 0.016 0.000 0.228 304 S C 1.749 176.241 174.600 -0.181 0.000 1.027 304 S CA 1.314 59.410 58.200 -0.172 0.000 0.991 304 S CB -0.976 62.138 63.200 -0.143 0.000 0.823 304 S HN 0.212 nan 8.310 nan 0.000 0.469 305 V N 2.018 121.768 119.914 -0.274 0.000 2.255 305 V HA -0.180 3.949 4.120 0.016 0.000 0.247 305 V C 2.666 178.623 176.094 -0.228 0.000 1.051 305 V CA 1.931 64.088 62.300 -0.238 0.000 1.018 305 V CB -0.871 30.787 31.823 -0.276 0.000 0.641 305 V HN 0.471 nan 8.190 nan 0.000 0.445 306 V N 0.216 119.915 119.914 -0.358 0.000 2.392 306 V HA -0.271 3.858 4.120 0.016 0.000 0.249 306 V C 2.618 178.510 176.094 -0.338 0.000 1.059 306 V CA 2.006 63.961 62.300 -0.575 0.000 1.051 306 V CB -1.164 30.093 31.823 -0.943 0.000 0.658 306 V HN 0.578 nan 8.190 nan 0.000 0.455 307 A N -0.610 122.124 122.820 -0.143 0.000 1.929 307 A HA -0.169 4.160 4.320 0.016 0.000 0.216 307 A C 2.400 179.933 177.584 -0.084 0.000 1.176 307 A CA 2.246 54.240 52.037 -0.071 0.000 0.628 307 A CB -0.774 18.238 19.000 0.020 0.000 0.816 307 A HN 0.481 nan 8.150 nan 0.000 0.444 308 T N 0.329 114.835 114.554 -0.080 0.000 2.701 308 T HA -0.063 4.297 4.350 0.016 0.000 0.263 308 T C 1.833 176.473 174.700 -0.099 0.000 1.040 308 T CA 1.461 63.518 62.100 -0.072 0.000 1.147 308 T CB -0.387 68.467 68.868 -0.022 0.000 0.865 308 T HN 0.392 nan 8.240 nan 0.000 0.426 309 I N 0.771 121.285 120.570 -0.093 0.000 2.127 309 I HA -0.174 4.006 4.170 0.016 0.000 0.241 309 I C 2.154 178.238 176.117 -0.054 0.000 1.075 309 I CA 1.039 62.300 61.300 -0.064 0.000 1.334 309 I CB -0.320 37.656 38.000 -0.041 0.000 1.040 309 I HN 0.173 nan 8.210 nan 0.000 0.405 310 L N 0.042 121.206 121.223 -0.097 0.000 2.201 310 L HA -0.134 4.215 4.340 0.016 0.000 0.212 310 L C 2.555 179.393 176.870 -0.053 0.000 1.105 310 L CA 1.596 56.392 54.840 -0.074 0.000 0.775 310 L CB -1.013 40.952 42.059 -0.156 0.000 0.913 310 L HN 0.107 nan 8.230 nan 0.000 0.440 311 S N -0.815 114.844 115.700 -0.068 0.000 2.436 311 S HA -0.034 4.446 4.470 0.016 0.000 0.228 311 S C 0.943 175.509 174.600 -0.057 0.000 1.014 311 S CA 0.223 58.389 58.200 -0.056 0.000 0.950 311 S CB -0.290 62.878 63.200 -0.055 0.000 0.784 311 S HN 0.469 nan 8.310 nan 0.000 0.504 312 N N 1.829 120.487 118.700 -0.070 0.000 2.437 312 N HA 0.124 4.873 4.740 0.016 0.000 0.259 312 N C 0.127 175.609 175.510 -0.048 0.000 0.983 312 N CA -0.452 52.551 53.050 -0.078 0.000 0.937 312 N CB 1.203 39.611 38.487 -0.132 0.000 1.122 312 N HN -0.019 nan 8.380 nan 0.000 0.499 313 D N 2.793 123.169 120.400 -0.040 0.000 2.265 313 D HA -0.165 4.484 4.640 0.016 0.000 0.208 313 D C 1.290 177.574 176.300 -0.027 0.000 0.977 313 D CA 1.313 55.297 54.000 -0.026 0.000 0.871 313 D CB -0.273 40.511 40.800 -0.027 0.000 0.925 313 D HN 0.480 nan 8.370 nan 0.000 0.485 314 A N 0.074 122.870 122.820 -0.039 0.000 1.878 314 A HA 0.069 4.399 4.320 0.016 0.000 0.213 314 A C 2.076 179.643 177.584 -0.029 0.000 1.192 314 A CA 0.579 52.594 52.037 -0.037 0.000 0.619 314 A CB -0.631 18.341 19.000 -0.046 0.000 0.837 314 A HN 0.208 nan 8.150 nan 0.000 0.446 315 L N 0.049 121.252 121.223 -0.034 0.000 2.056 315 L HA -0.053 4.296 4.340 0.016 0.000 0.207 315 L C 2.479 179.375 176.870 0.043 0.000 1.078 315 L CA 1.840 56.672 54.840 -0.013 0.000 0.749 315 L CB -0.961 41.072 42.059 -0.045 0.000 0.901 315 L HN 0.471 nan 8.230 nan 0.000 0.433 316 R N -0.718 119.814 120.500 0.054 0.000 2.081 316 R HA -0.166 4.184 4.340 0.016 0.000 0.235 316 R C 2.083 178.440 176.300 0.094 0.000 1.131 316 R CA 1.411 57.599 56.100 0.146 0.000 0.960 316 R CB -0.126 30.240 30.300 0.111 0.000 0.856 316 R HN 0.371 nan 8.270 nan 0.000 0.436 317 A N 0.763 123.587 122.820 0.007 0.000 1.972 317 A HA -0.108 4.222 4.320 0.016 0.000 0.219 317 A C 2.078 179.611 177.584 -0.086 0.000 1.169 317 A CA 1.160 53.165 52.037 -0.054 0.000 0.635 317 A CB -0.325 18.645 19.000 -0.050 0.000 0.810 317 A HN 0.343 nan 8.150 nan 0.000 0.446 318 I N -2.595 117.948 120.570 -0.045 0.000 2.333 318 I HA -0.187 3.992 4.170 0.016 0.000 0.246 318 I C 2.359 178.423 176.117 -0.088 0.000 1.106 318 I CA 1.082 62.346 61.300 -0.059 0.000 1.411 318 I CB -0.341 37.647 38.000 -0.022 0.000 1.082 318 I HN 0.698 nan 8.210 nan 0.000 0.420 319 W N 2.854 124.041 121.300 -0.188 0.000 2.333 319 W HA -0.236 4.434 4.660 0.017 0.000 0.316 319 W C 2.362 178.698 176.519 -0.305 0.000 1.215 319 W CA 1.821 58.993 57.345 -0.289 0.000 1.278 319 W CB -0.414 28.822 29.460 -0.373 0.000 1.154 319 W HN 0.141 nan 8.180 nan 0.000 0.486 320 E N -0.325 119.363 120.200 -0.854 0.000 2.204 320 E HA -0.300 4.060 4.350 0.016 0.000 0.195 320 E C 1.911 178.133 176.600 -0.629 0.000 0.990 320 E CA 1.392 57.205 56.400 -0.979 0.000 0.821 320 E CB -0.540 28.794 29.700 -0.610 0.000 0.750 320 E HN 0.310 nan 8.360 nan 0.000 0.477 321 Q N 1.429 120.979 119.800 -0.417 0.000 2.123 321 Q HA -0.123 4.226 4.340 0.016 0.000 0.199 321 Q C 1.708 177.523 176.000 -0.308 0.000 0.966 321 Q CA 1.447 57.073 55.803 -0.295 0.000 0.845 321 Q CB 0.116 28.739 28.738 -0.191 0.000 0.907 321 Q HN 0.348 nan 8.270 nan 0.000 0.439 322 E N -0.348 119.654 120.200 -0.330 0.000 2.051 322 E HA -0.185 4.175 4.350 0.016 0.000 0.192 322 E C 1.862 178.228 176.600 -0.390 0.000 0.991 322 E CA 1.086 57.316 56.400 -0.282 0.000 0.799 322 E CB -0.235 29.348 29.700 -0.194 0.000 0.748 322 E HN 0.251 nan 8.360 nan 0.000 0.449 323 L N 1.277 122.140 121.223 -0.599 0.000 2.012 323 L HA -0.173 4.177 4.340 0.016 0.000 0.210 323 L C 2.226 178.759 176.870 -0.563 0.000 1.073 323 L CA 2.048 56.486 54.840 -0.670 0.000 0.748 323 L CB -0.956 40.561 42.059 -0.904 0.000 0.891 323 L HN 0.029 nan 8.230 nan 0.000 0.431 324 T N -0.273 113.995 114.554 -0.477 0.000 2.778 324 T HA -0.179 4.180 4.350 0.016 0.000 0.269 324 T C 1.431 175.979 174.700 -0.253 0.000 1.050 324 T CA 1.609 63.506 62.100 -0.337 0.000 1.137 324 T CB -0.392 68.308 68.868 -0.279 0.000 0.860 324 T HN 0.440 nan 8.240 nan 0.000 0.468 325 D N 0.693 120.949 120.400 -0.239 0.000 2.137 325 D HA 0.072 4.722 4.640 0.016 0.000 0.202 325 D C 2.134 178.350 176.300 -0.140 0.000 0.970 325 D CA 0.795 54.704 54.000 -0.152 0.000 0.837 325 D CB -0.297 40.433 40.800 -0.117 0.000 0.981 325 D HN 0.380 nan 8.370 nan 0.000 0.475 326 M N 0.205 119.643 119.600 -0.270 0.000 2.086 326 M HA -0.140 4.350 4.480 0.016 0.000 0.261 326 M C 2.371 178.579 176.300 -0.153 0.000 1.067 326 M CA 1.223 56.297 55.300 -0.376 0.000 1.116 326 M CB -0.207 31.964 32.600 -0.716 0.000 1.348 326 M HN -0.088 nan 8.290 nan 0.000 0.407 327 R N 0.596 120.937 120.500 -0.265 0.000 2.083 327 R HA -0.189 4.161 4.340 0.016 0.000 0.237 327 R C 2.013 178.296 176.300 -0.027 0.000 1.137 327 R CA 1.803 57.823 56.100 -0.134 0.000 0.951 327 R CB -0.149 30.006 30.300 -0.240 0.000 0.851 327 R HN 0.464 nan 8.270 nan 0.000 0.434 328 Q N -0.534 119.231 119.800 -0.058 0.000 2.291 328 Q HA -0.125 4.225 4.340 0.016 0.000 0.205 328 Q C 2.118 178.132 176.000 0.024 0.000 0.970 328 Q CA 1.054 56.844 55.803 -0.020 0.000 0.876 328 Q CB 0.014 28.726 28.738 -0.044 0.000 0.935 328 Q HN 0.304 nan 8.270 nan 0.000 0.455 329 R N 0.617 121.153 120.500 0.060 0.000 2.093 329 R HA -0.054 4.296 4.340 0.016 0.000 0.224 329 R C 2.010 178.376 176.300 0.110 0.000 1.101 329 R CA 0.802 56.963 56.100 0.101 0.000 0.979 329 R CB 0.010 30.418 30.300 0.180 0.000 0.877 329 R HN 0.220 nan 8.270 nan 0.000 0.441 330 I N 0.857 121.519 120.570 0.154 0.000 2.202 330 I HA -0.277 3.903 4.170 0.016 0.000 0.242 330 I C 2.262 178.421 176.117 0.069 0.000 1.091 330 I CA 1.342 62.713 61.300 0.119 0.000 1.368 330 I CB -0.393 37.704 38.000 0.162 0.000 1.058 330 I HN 0.247 nan 8.210 nan 0.000 0.410 331 Q N 0.192 120.033 119.800 0.068 0.000 2.308 331 Q HA -0.238 4.111 4.340 0.016 0.000 0.209 331 Q C 2.267 178.292 176.000 0.042 0.000 0.985 331 Q CA 1.305 57.138 55.803 0.050 0.000 0.881 331 Q CB -0.173 28.588 28.738 0.038 0.000 0.917 331 Q HN 0.435 nan 8.270 nan 0.000 0.443 332 R N -0.477 120.048 120.500 0.040 0.000 2.156 332 R HA 0.045 4.394 4.340 0.016 0.000 0.207 332 R C 1.932 178.254 176.300 0.036 0.000 1.040 332 R CA 0.305 56.425 56.100 0.033 0.000 1.013 332 R CB 0.266 30.583 30.300 0.028 0.000 0.931 332 R HN 0.194 nan 8.270 nan 0.000 0.465 333 M N 0.281 119.902 119.600 0.034 0.000 2.229 333 M HA -0.080 4.410 4.480 0.016 0.000 0.264 333 M C 1.943 178.275 176.300 0.053 0.000 1.063 333 M CA 1.450 56.765 55.300 0.026 0.000 1.114 333 M CB -0.676 31.919 32.600 -0.009 0.000 1.387 333 M HN 0.101 nan 8.290 nan 0.000 0.420 334 R N -0.228 120.303 120.500 0.053 0.000 2.073 334 R HA -0.177 4.172 4.340 0.016 0.000 0.234 334 R C 2.234 178.600 176.300 0.111 0.000 1.134 334 R CA 1.486 57.638 56.100 0.086 0.000 0.952 334 R CB -0.355 29.983 30.300 0.063 0.000 0.850 334 R HN 0.465 nan 8.270 nan 0.000 0.433 335 Q N 0.092 119.934 119.800 0.069 0.000 2.224 335 Q HA -0.078 4.272 4.340 0.016 0.000 0.203 335 Q C 1.942 177.970 176.000 0.047 0.000 0.970 335 Q CA 0.725 56.557 55.803 0.049 0.000 0.865 335 Q CB 0.206 28.964 28.738 0.034 0.000 0.922 335 Q HN 0.201 nan 8.270 nan 0.000 0.445 336 L N -0.258 121.004 121.223 0.063 0.000 2.109 336 L HA -0.113 4.236 4.340 0.016 0.000 0.207 336 L C 1.942 178.865 176.870 0.088 0.000 1.086 336 L CA 1.428 56.303 54.840 0.057 0.000 0.760 336 L CB -0.871 41.221 42.059 0.055 0.000 0.910 336 L HN 0.317 nan 8.230 nan 0.000 0.437 337 F N 0.712 120.625 119.950 -0.061 0.000 2.113 337 F HA -0.174 4.363 4.527 0.017 0.000 0.297 337 F C 2.442 178.174 175.800 -0.113 0.000 1.103 337 F CA 1.965 59.907 58.000 -0.097 0.000 1.248 337 F CB -0.573 38.365 39.000 -0.104 0.000 0.999 337 F HN -0.011 nan 8.300 nan 0.000 0.475 338 V N -1.296 118.544 119.914 -0.123 0.000 2.626 338 V HA -0.215 3.915 4.120 0.016 0.000 0.252 338 V C 1.722 177.730 176.094 -0.144 0.000 1.067 338 V CA 2.330 64.510 62.300 -0.200 0.000 1.081 338 V CB -1.236 30.542 31.823 -0.075 0.000 0.686 338 V HN 0.442 nan 8.190 nan 0.000 0.468 339 N N 0.631 119.280 118.700 -0.085 0.000 2.173 339 N HA -0.089 4.661 4.740 0.016 0.000 0.184 339 N C 1.856 177.319 175.510 -0.078 0.000 1.025 339 N CA 1.557 54.572 53.050 -0.058 0.000 0.852 339 N CB -0.303 38.169 38.487 -0.024 0.000 0.998 339 N HN 0.460 nan 8.380 nan 0.000 0.427 340 T N 1.624 116.127 114.554 -0.086 0.000 2.759 340 T HA -0.071 4.288 4.350 0.016 0.000 0.269 340 T C 1.955 176.570 174.700 -0.141 0.000 1.042 340 T CA 0.771 62.819 62.100 -0.086 0.000 1.140 340 T CB -0.212 68.625 68.868 -0.051 0.000 0.864 340 T HN 0.140 nan 8.240 nan 0.000 0.455 341 L N 0.705 121.775 121.223 -0.256 0.000 2.027 341 L HA -0.123 4.227 4.340 0.016 0.000 0.206 341 L C 2.896 179.680 176.870 -0.142 0.000 1.074 341 L CA 1.440 56.099 54.840 -0.302 0.000 0.745 341 L CB -0.515 41.185 42.059 -0.598 0.000 0.898 341 L HN 0.299 nan 8.230 nan 0.000 0.433 342 Q N 0.141 119.879 119.800 -0.103 0.000 2.364 342 Q HA -0.223 4.126 4.340 0.016 0.000 0.209 342 Q C 1.677 177.659 176.000 -0.031 0.000 0.977 342 Q CA 1.550 57.331 55.803 -0.037 0.000 0.885 342 Q CB 0.170 28.894 28.738 -0.025 0.000 0.941 342 Q HN 0.531 nan 8.270 nan 0.000 0.464 343 E N -0.824 119.348 120.200 -0.046 0.000 2.290 343 E HA -0.020 4.340 4.350 0.016 0.000 0.197 343 E C 1.593 178.173 176.600 -0.033 0.000 0.948 343 E CA 0.159 56.540 56.400 -0.032 0.000 0.895 343 E CB 0.294 29.976 29.700 -0.031 0.000 0.865 343 E HN 0.027 nan 8.360 nan 0.000 0.486 344 K N -0.095 120.275 120.400 -0.050 0.000 2.283 344 K HA -0.026 4.303 4.320 0.016 0.000 0.202 344 K C 0.962 177.543 176.600 -0.031 0.000 1.048 344 K CA 1.067 57.326 56.287 -0.047 0.000 0.948 344 K CB 0.302 32.760 32.500 -0.071 0.000 0.742 344 K HN 0.253 nan 8.250 nan 0.000 0.458 345 G N -2.190 106.596 108.800 -0.023 0.000 2.456 345 G HA2 -0.036 3.933 3.960 0.016 0.000 0.208 345 G HA3 -0.036 3.933 3.960 0.016 0.000 0.208 345 G C -0.242 174.668 174.900 0.017 0.000 1.004 345 G CA -0.260 44.839 45.100 -0.002 0.000 0.791 345 G HN 0.382 nan 8.290 nan 0.000 0.537 346 A N 0.942 123.775 122.820 0.022 0.000 2.491 346 A HA 0.515 4.844 4.320 0.016 0.000 0.261 346 A C 1.072 178.709 177.584 0.087 0.000 1.101 346 A CA 0.584 52.668 52.037 0.078 0.000 0.772 346 A CB 0.034 19.109 19.000 0.125 0.000 1.043 346 A HN 0.862 nan 8.150 nan 0.000 0.501 347 N N 2.134 120.888 118.700 0.089 0.000 2.322 347 N HA 0.063 4.812 4.740 0.016 0.000 0.216 347 N C 0.089 175.632 175.510 0.056 0.000 1.144 347 N CA 0.033 53.120 53.050 0.062 0.000 0.830 347 N CB 0.286 38.803 38.487 0.049 0.000 1.034 347 N HN 0.498 nan 8.380 nan 0.000 0.484 348 R N 0.538 121.088 120.500 0.083 0.000 2.673 348 R HA 0.151 4.501 4.340 0.016 0.000 0.281 348 R C -1.728 174.527 176.300 -0.075 0.000 0.991 348 R CA -0.484 55.593 56.100 -0.040 0.000 0.896 348 R CB 1.542 31.757 30.300 -0.142 0.000 1.201 348 R HN 0.253 nan 8.270 nan 0.000 0.457 349 D N 3.943 124.257 120.400 -0.144 0.000 2.365 349 D HA 0.062 4.712 4.640 0.016 0.000 0.237 349 D C -0.216 175.971 176.300 -0.189 0.000 1.190 349 D CA -0.080 53.882 54.000 -0.063 0.000 0.867 349 D CB 0.347 41.156 40.800 0.014 0.000 1.050 349 D HN 0.391 nan 8.370 nan 0.000 0.491 350 F N 1.832 121.723 119.950 -0.099 0.000 2.641 350 F HA 0.067 4.604 4.527 0.016 0.000 0.302 350 F C 2.367 177.829 175.800 -0.563 0.000 1.098 350 F CA -0.402 57.340 58.000 -0.431 0.000 1.318 350 F CB 0.353 39.083 39.000 -0.451 0.000 1.035 350 F HN 0.298 nan 8.300 nan 0.000 0.551 351 S N 0.725 116.369 115.700 -0.093 0.000 2.420 351 S HA -0.269 4.210 4.470 0.016 0.000 0.237 351 S C 1.939 176.527 174.600 -0.020 0.000 1.023 351 S CA 1.758 59.939 58.200 -0.031 0.000 0.991 351 S CB -0.786 62.444 63.200 0.050 0.000 0.792 351 S HN 0.645 nan 8.310 nan 0.000 0.488 352 F N 2.535 122.521 119.950 0.061 0.000 2.216 352 F HA -0.038 4.499 4.527 0.016 0.000 0.300 352 F C 1.906 177.778 175.800 0.120 0.000 1.085 352 F CA 0.684 58.733 58.000 0.082 0.000 1.326 352 F CB -1.108 37.919 39.000 0.045 0.000 1.027 352 F HN 0.273 nan 8.300 nan 0.000 0.497 353 I N -1.087 119.196 120.570 -0.479 0.000 2.756 353 I HA -0.130 4.049 4.170 0.016 0.000 0.262 353 I C 1.884 178.016 176.117 0.025 0.000 1.225 353 I CA 1.323 62.550 61.300 -0.123 0.000 1.472 353 I CB -0.564 37.360 38.000 -0.126 0.000 1.094 353 I HN 0.143 nan 8.210 nan 0.000 0.454 354 I N 1.562 122.138 120.570 0.010 0.000 2.617 354 I HA -0.094 4.085 4.170 0.016 0.000 0.256 354 I C 2.048 178.213 176.117 0.080 0.000 1.167 354 I CA 1.238 62.567 61.300 0.049 0.000 1.469 354 I CB -0.715 37.306 38.000 0.035 0.000 1.098 354 I HN 0.416 nan 8.210 nan 0.000 0.436 355 K N 0.068 120.535 120.400 0.111 0.000 2.400 355 K HA 0.057 4.386 4.320 0.016 0.000 0.194 355 K C 0.548 177.236 176.600 0.147 0.000 1.033 355 K CA 0.023 56.387 56.287 0.129 0.000 1.021 355 K CB 0.196 32.786 32.500 0.150 0.000 0.808 355 K HN 0.416 nan 8.250 nan 0.000 0.505 356 Q N 1.624 121.523 119.800 0.164 0.000 2.260 356 Q HA 0.185 4.534 4.340 0.016 0.000 0.238 356 Q C -0.331 175.749 176.000 0.133 0.000 0.948 356 Q CA -0.499 55.407 55.803 0.173 0.000 0.895 356 Q CB 0.974 29.841 28.738 0.214 0.000 1.218 356 Q HN 0.250 nan 8.270 nan 0.000 0.470 357 N N -0.682 118.098 118.700 0.134 0.000 2.262 357 N HA 0.696 5.446 4.740 0.016 0.000 0.295 357 N C -0.305 175.245 175.510 0.067 0.000 1.161 357 N CA -0.300 52.815 53.050 0.109 0.000 0.767 357 N CB 2.253 40.816 38.487 0.127 0.000 1.499 357 N HN 0.774 nan 8.380 nan 0.000 0.476 358 G N 0.350 109.172 108.800 0.037 0.000 2.466 358 G HA2 -0.206 3.764 3.960 0.016 0.000 0.316 358 G HA3 -0.206 3.764 3.960 0.016 0.000 0.316 358 G C 0.265 175.043 174.900 -0.204 0.000 1.270 358 G CA -0.130 44.916 45.100 -0.091 0.000 0.982 358 G HN 0.543 nan 8.290 nan 0.000 0.506 359 M N -0.371 118.918 119.600 -0.519 0.000 2.394 359 M HA 0.241 4.730 4.480 0.016 0.000 0.264 359 M C 0.338 176.228 176.300 -0.683 0.000 1.073 359 M CA 1.187 56.096 55.300 -0.651 0.000 1.111 359 M CB -0.093 31.891 32.600 -1.026 0.000 1.401 359 M HN 0.276 nan 8.290 nan 0.000 0.448 360 F N -1.346 118.497 119.950 -0.179 0.000 2.497 360 F HA 0.547 5.083 4.527 0.016 0.000 0.331 360 F C 0.256 176.007 175.800 -0.082 0.000 1.060 360 F CA -1.074 56.842 58.000 -0.140 0.000 0.989 360 F CB 1.557 40.444 39.000 -0.188 0.000 1.245 360 F HN -0.336 nan 8.300 nan 0.000 0.486 361 S N 0.662 116.475 115.700 0.189 0.000 2.535 361 S HA 0.553 5.032 4.470 0.016 0.000 0.272 361 S C -1.938 172.806 174.600 0.240 0.000 1.149 361 S CA -0.511 57.797 58.200 0.179 0.000 0.888 361 S CB 0.566 63.865 63.200 0.165 0.000 1.110 361 S HN 0.335 nan 8.310 nan 0.000 0.463 362 F N 4.308 124.384 119.950 0.210 0.000 2.350 362 F HA 0.398 4.936 4.527 0.017 0.000 0.365 362 F C 1.202 177.230 175.800 0.379 0.000 1.122 362 F CA -1.059 57.061 58.000 0.200 0.000 1.139 362 F CB 0.671 39.699 39.000 0.047 0.000 1.220 362 F HN 0.637 nan 8.300 nan 0.000 0.499 363 S N 2.007 118.061 115.700 0.591 0.000 2.617 363 S HA 0.389 4.869 4.470 0.016 0.000 0.255 363 S C 1.031 175.938 174.600 0.511 0.000 1.318 363 S CA -0.223 58.342 58.200 0.607 0.000 0.978 363 S CB 0.781 64.271 63.200 0.483 0.000 0.961 363 S HN 0.740 nan 8.310 nan 0.000 0.582 364 G N -0.218 108.901 108.800 0.532 0.000 3.949 364 G HA2 0.461 4.431 3.960 0.016 0.000 0.295 364 G HA3 0.461 4.431 3.960 0.016 0.000 0.295 364 G C -0.536 174.504 174.900 0.234 0.000 1.286 364 G CA -0.361 44.919 45.100 0.301 0.000 1.171 364 G HN 0.349 nan 8.290 nan 0.000 0.586 365 L N 1.494 122.852 121.223 0.225 0.000 2.325 365 L HA 0.487 4.837 4.340 0.016 0.000 0.279 365 L C 1.089 178.017 176.870 0.096 0.000 1.054 365 L CA -0.741 54.202 54.840 0.173 0.000 0.804 365 L CB 1.502 43.680 42.059 0.199 0.000 1.200 365 L HN 0.202 nan 8.230 nan 0.000 0.436 366 T N -1.332 113.271 114.554 0.081 0.000 2.899 366 T HA 0.261 4.620 4.350 0.016 0.000 0.284 366 T C 1.039 175.768 174.700 0.049 0.000 1.004 366 T CA -0.491 61.638 62.100 0.048 0.000 1.043 366 T CB 0.637 69.530 68.868 0.041 0.000 1.013 366 T HN 0.714 nan 8.240 nan 0.000 0.518 367 K N 0.383 120.803 120.400 0.033 0.000 2.360 367 K HA -0.142 4.188 4.320 0.016 0.000 0.201 367 K C 1.144 177.760 176.600 0.027 0.000 1.046 367 K CA 1.565 57.871 56.287 0.032 0.000 0.940 367 K CB -0.137 32.377 32.500 0.022 0.000 0.748 367 K HN 0.656 nan 8.250 nan 0.000 0.465 368 E N 0.500 120.717 120.200 0.027 0.000 2.447 368 E HA 0.016 4.375 4.350 0.016 0.000 0.195 368 E C 1.554 178.173 176.600 0.031 0.000 1.028 368 E CA 0.385 56.797 56.400 0.021 0.000 0.876 368 E CB 0.412 30.123 29.700 0.017 0.000 0.885 368 E HN 0.417 nan 8.360 nan 0.000 0.500 369 Q N -0.259 119.572 119.800 0.052 0.000 2.226 369 Q HA 0.024 4.374 4.340 0.016 0.000 0.199 369 Q C 2.048 178.095 176.000 0.078 0.000 0.945 369 Q CA 0.613 56.461 55.803 0.076 0.000 0.861 369 Q CB 0.299 29.099 28.738 0.104 0.000 0.953 369 Q HN 0.127 nan 8.270 nan 0.000 0.490 370 V N 1.480 121.437 119.914 0.071 0.000 2.287 370 V HA -0.272 3.858 4.120 0.016 0.000 0.248 370 V C 2.168 178.271 176.094 0.015 0.000 1.053 370 V CA 1.422 63.758 62.300 0.061 0.000 1.027 370 V CB -0.433 31.427 31.823 0.062 0.000 0.646 370 V HN 0.419 nan 8.190 nan 0.000 0.447 371 L N -0.546 120.677 121.223 0.000 0.000 2.201 371 L HA -0.093 4.256 4.340 0.016 0.000 0.212 371 L C 2.577 179.422 176.870 -0.041 0.000 1.105 371 L CA 1.644 56.464 54.840 -0.033 0.000 0.775 371 L CB -1.079 40.966 42.059 -0.023 0.000 0.913 371 L HN 0.342 nan 8.230 nan 0.000 0.440 372 R N -0.272 120.221 120.500 -0.012 0.000 2.119 372 R HA -0.038 4.311 4.340 0.016 0.000 0.222 372 R C 2.210 178.496 176.300 -0.023 0.000 1.088 372 R CA 0.606 56.686 56.100 -0.033 0.000 0.984 372 R CB 0.083 30.381 30.300 -0.004 0.000 0.884 372 R HN 0.340 nan 8.270 nan 0.000 0.447 373 L N -0.172 121.099 121.223 0.081 0.000 2.023 373 L HA -0.077 4.272 4.340 0.016 0.000 0.205 373 L C 2.752 179.685 176.870 0.105 0.000 1.073 373 L CA 1.119 56.090 54.840 0.218 0.000 0.745 373 L CB -0.526 41.656 42.059 0.206 0.000 0.900 373 L HN 0.117 nan 8.230 nan 0.000 0.435 374 R N 0.168 120.637 120.500 -0.052 0.000 2.159 374 R HA -0.224 4.126 4.340 0.016 0.000 0.237 374 R C 1.880 178.070 176.300 -0.184 0.000 1.131 374 R CA 1.723 57.661 56.100 -0.271 0.000 0.982 374 R CB 0.122 30.172 30.300 -0.416 0.000 0.868 374 R HN 0.372 nan 8.270 nan 0.000 0.453 375 E N -0.416 119.716 120.200 -0.113 0.000 2.134 375 E HA -0.052 4.308 4.350 0.016 0.000 0.194 375 E C 1.475 178.009 176.600 -0.110 0.000 0.937 375 E CA 0.522 56.864 56.400 -0.098 0.000 0.874 375 E CB 0.187 29.828 29.700 -0.099 0.000 0.853 375 E HN 0.277 nan 8.360 nan 0.000 0.471 376 E N -1.201 118.866 120.200 -0.222 0.000 2.358 376 E HA -0.080 4.279 4.350 0.016 0.000 0.195 376 E C 0.205 176.533 176.600 -0.454 0.000 1.010 376 E CA 0.618 56.769 56.400 -0.414 0.000 0.856 376 E CB 0.283 29.582 29.700 -0.669 0.000 0.795 376 E HN 0.203 nan 8.360 nan 0.000 0.504 377 F N -1.621 118.341 119.950 0.019 0.000 2.871 377 F HA 0.347 4.883 4.527 0.016 0.000 0.344 377 F C 1.398 177.242 175.800 0.073 0.000 1.078 377 F CA 0.292 58.316 58.000 0.040 0.000 1.149 377 F CB 1.006 40.032 39.000 0.043 0.000 1.087 377 F HN 0.072 nan 8.300 nan 0.000 0.557 378 G N 1.169 110.121 108.800 0.252 0.000 2.196 378 G HA2 -0.270 3.700 3.960 0.016 0.000 0.268 378 G HA3 -0.270 3.700 3.960 0.016 0.000 0.268 378 G C 0.309 175.504 174.900 0.491 0.000 0.975 378 G CA 0.485 45.786 45.100 0.335 0.000 0.648 378 G HN 0.532 nan 8.290 nan 0.000 0.538 379 V N 0.131 120.261 119.914 0.360 0.000 2.498 379 V HA 0.722 4.852 4.120 0.016 0.000 0.279 379 V C -0.246 176.059 176.094 0.352 0.000 1.048 379 V CA -1.308 61.218 62.300 0.377 0.000 0.967 379 V CB 0.590 32.545 31.823 0.221 0.000 0.988 379 V HN 0.276 nan 8.190 nan 0.000 0.473 380 Y N 5.129 125.540 120.300 0.185 0.000 2.331 380 Y HA 0.811 5.371 4.550 0.017 0.000 0.338 380 Y C 0.500 176.461 175.900 0.101 0.000 0.976 380 Y CA -0.259 57.936 58.100 0.159 0.000 1.137 380 Y CB 1.547 40.141 38.460 0.224 0.000 1.172 380 Y HN 1.024 nan 8.280 nan 0.000 0.478 381 A N 2.426 125.340 122.820 0.155 0.000 2.475 381 A HA 0.648 4.978 4.320 0.016 0.000 0.301 381 A C -1.147 176.501 177.584 0.108 0.000 1.059 381 A CA -0.862 51.253 52.037 0.130 0.000 0.710 381 A CB 1.324 20.398 19.000 0.124 0.000 1.288 381 A HN 0.560 nan 8.150 nan 0.000 0.408 382 V N 2.209 122.187 119.914 0.106 0.000 2.872 382 V HA 0.323 4.453 4.120 0.016 0.000 0.307 382 V C 1.603 177.756 176.094 0.099 0.000 1.072 382 V CA 0.952 63.305 62.300 0.088 0.000 1.148 382 V CB 1.093 32.954 31.823 0.065 0.000 0.954 382 V HN 1.677 nan 8.190 nan 0.000 0.490 383 A N 4.443 127.308 122.820 0.075 0.000 2.084 383 A HA -0.163 4.167 4.320 0.016 0.000 0.221 383 A C 2.394 180.036 177.584 0.098 0.000 1.161 383 A CA 2.205 54.283 52.037 0.069 0.000 0.653 383 A CB -0.771 18.257 19.000 0.045 0.000 0.802 383 A HN 1.234 nan 8.150 nan 0.000 0.457 384 S N -1.327 114.460 115.700 0.146 0.000 2.442 384 S HA 0.155 4.634 4.470 0.016 0.000 0.236 384 S C 1.496 176.280 174.600 0.308 0.000 1.007 384 S CA 1.675 60.024 58.200 0.248 0.000 0.965 384 S CB -0.523 62.871 63.200 0.324 0.000 0.773 384 S HN 1.952 nan 8.310 nan 0.000 0.504 385 G N 0.767 109.724 108.800 0.261 0.000 2.132 385 G HA2 -0.257 3.713 3.960 0.016 0.000 0.234 385 G HA3 -0.257 3.713 3.960 0.016 0.000 0.234 385 G C 0.053 175.217 174.900 0.441 0.000 0.989 385 G CA 0.231 45.495 45.100 0.274 0.000 0.676 385 G HN 0.653 nan 8.290 nan 0.000 0.522 386 R N 0.272 121.008 120.500 0.394 0.000 2.254 386 R HA 0.555 4.904 4.340 0.016 0.000 0.318 386 R C 0.252 176.647 176.300 0.159 0.000 1.031 386 R CA 0.089 56.324 56.100 0.224 0.000 0.905 386 R CB 1.022 31.282 30.300 -0.067 0.000 1.050 386 R HN 0.640 nan 8.270 nan 0.000 0.456 387 V N 2.140 122.148 119.914 0.157 0.000 2.540 387 V HA 0.389 4.519 4.120 0.016 0.000 0.302 387 V C -0.520 175.639 176.094 0.108 0.000 1.035 387 V CA -1.266 61.087 62.300 0.088 0.000 0.873 387 V CB 1.671 33.479 31.823 -0.025 0.000 0.992 387 V HN 0.704 nan 8.190 nan 0.000 0.428 388 N N 3.740 122.504 118.700 0.106 0.000 2.401 388 N HA 0.205 4.954 4.740 0.016 0.000 0.255 388 N C 0.922 176.346 175.510 -0.143 0.000 1.110 388 N CA 0.145 53.196 53.050 0.002 0.000 0.949 388 N CB 1.565 40.060 38.487 0.014 0.000 1.110 388 N HN 0.748 nan 8.380 nan 0.000 0.490 389 V N 2.234 122.038 119.914 -0.184 0.000 2.667 389 V HA -0.012 4.117 4.120 0.016 0.000 0.252 389 V C 1.753 177.747 176.094 -0.166 0.000 1.065 389 V CA 1.478 63.659 62.300 -0.198 0.000 1.083 389 V CB -1.356 30.371 31.823 -0.160 0.000 0.692 389 V HN 0.647 nan 8.190 nan 0.000 0.468 390 A N 0.870 123.590 122.820 -0.167 0.000 2.223 390 A HA 0.450 4.779 4.320 0.016 0.000 0.222 390 A C 1.621 179.035 177.584 -0.283 0.000 1.317 390 A CA 0.884 52.817 52.037 -0.173 0.000 0.985 390 A CB -1.134 17.838 19.000 -0.047 0.000 0.858 390 A HN 0.728 nan 8.150 nan 0.000 0.496 391 G N -1.258 107.411 108.800 -0.218 0.000 3.815 391 G HA2 0.420 4.390 3.960 0.016 0.000 0.265 391 G HA3 0.420 4.390 3.960 0.016 0.000 0.265 391 G C 0.104 174.908 174.900 -0.159 0.000 1.026 391 G CA -0.340 44.638 45.100 -0.204 0.000 0.868 391 G HN 0.373 nan 8.290 nan 0.000 0.476 392 M N 2.005 121.514 119.600 -0.151 0.000 2.336 392 M HA 0.511 5.001 4.480 0.016 0.000 0.342 392 M C 0.106 176.354 176.300 -0.086 0.000 1.128 392 M CA -0.512 54.721 55.300 -0.112 0.000 1.016 392 M CB 2.058 34.580 32.600 -0.132 0.000 1.665 392 M HN 0.111 nan 8.290 nan 0.000 0.445 393 T N -1.479 113.041 114.554 -0.056 0.000 2.926 393 T HA 0.554 4.914 4.350 0.016 0.000 0.289 393 T C -2.546 172.144 174.700 -0.017 0.000 1.054 393 T CA -1.871 60.206 62.100 -0.040 0.000 1.015 393 T CB 1.813 70.659 68.868 -0.038 0.000 1.167 393 T HN 0.289 nan 8.240 nan 0.000 0.526 394 P HA 0.067 nan 4.420 nan 0.000 0.226 394 P C 0.738 178.038 177.300 -0.002 0.000 1.153 394 P CA 0.610 63.710 63.100 -0.001 0.000 0.777 394 P CB 0.121 31.822 31.700 0.001 0.000 0.794 395 D N -0.656 119.741 120.400 -0.005 0.000 2.110 395 D HA -0.101 4.549 4.640 0.016 0.000 0.202 395 D C 1.588 177.887 176.300 -0.001 0.000 0.975 395 D CA 1.165 55.163 54.000 -0.003 0.000 0.839 395 D CB -0.789 40.009 40.800 -0.003 0.000 0.996 395 D HN 0.417 nan 8.370 nan 0.000 0.464 396 N N 0.445 119.143 118.700 -0.003 0.000 2.494 396 N HA -0.106 4.643 4.740 0.016 0.000 0.182 396 N C 1.860 177.373 175.510 0.004 0.000 1.076 396 N CA 0.106 53.157 53.050 0.002 0.000 0.908 396 N CB -0.172 38.318 38.487 0.006 0.000 0.967 396 N HN -0.072 nan 8.380 nan 0.000 0.449 397 M N 1.256 120.859 119.600 0.006 0.000 2.426 397 M HA -0.048 4.442 4.480 0.016 0.000 0.261 397 M C 1.809 178.119 176.300 0.018 0.000 1.068 397 M CA 0.889 56.204 55.300 0.025 0.000 1.066 397 M CB -0.144 32.472 32.600 0.028 0.000 1.399 397 M HN 0.429 nan 8.290 nan 0.000 0.449 398 A N 0.105 122.924 122.820 -0.002 0.000 1.901 398 A HA 0.176 4.506 4.320 0.016 0.000 0.210 398 A C -0.551 177.010 177.584 -0.038 0.000 1.208 398 A CA 0.421 52.447 52.037 -0.018 0.000 0.644 398 A CB -1.635 17.355 19.000 -0.018 0.000 0.863 398 A HN 0.449 nan 8.150 nan 0.000 0.454 399 P HA -0.044 nan 4.420 nan 0.000 0.233 399 P C 1.405 178.649 177.300 -0.093 0.000 1.167 399 P CA 0.504 63.563 63.100 -0.070 0.000 0.770 399 P CB 0.054 31.731 31.700 -0.039 0.000 0.837 400 L N 0.818 122.019 121.223 -0.036 0.000 1.982 400 L HA -0.046 4.303 4.340 0.016 0.000 0.206 400 L C 2.229 179.090 176.870 -0.015 0.000 1.078 400 L CA 1.997 56.835 54.840 -0.003 0.000 0.749 400 L CB -1.465 40.623 42.059 0.049 0.000 0.894 400 L HN -0.068 nan 8.230 nan 0.000 0.436 401 C N -0.067 119.230 119.300 -0.005 0.000 2.430 401 C HA -0.069 4.401 4.460 0.016 0.000 0.288 401 C C 2.524 177.446 174.990 -0.113 0.000 1.448 401 C CA 0.538 59.512 59.018 -0.072 0.000 1.784 401 C CB -1.392 26.282 27.740 -0.109 0.000 1.776 401 C HN 0.596 nan 8.230 nan 0.000 0.547 402 E N 0.999 121.119 120.200 -0.134 0.000 2.060 402 E HA -0.037 4.322 4.350 0.016 0.000 0.189 402 E C 2.402 178.835 176.600 -0.278 0.000 0.974 402 E CA 0.931 57.228 56.400 -0.173 0.000 0.808 402 E CB -0.154 29.440 29.700 -0.176 0.000 0.768 402 E HN 0.582 nan 8.360 nan 0.000 0.453 403 A N 0.998 123.563 122.820 -0.426 0.000 1.908 403 A HA -0.191 4.139 4.320 0.016 0.000 0.218 403 A C 2.107 179.600 177.584 -0.153 0.000 1.181 403 A CA 1.173 52.815 52.037 -0.658 0.000 0.627 403 A CB -0.619 18.052 19.000 -0.549 0.000 0.818 403 A HN 0.231 nan 8.150 nan 0.000 0.445 404 I N 0.145 120.672 120.570 -0.071 0.000 2.315 404 I HA -0.118 4.062 4.170 0.016 0.000 0.248 404 I C 1.414 177.540 176.117 0.015 0.000 1.117 404 I CA 0.669 61.972 61.300 0.006 0.000 1.404 404 I CB -0.382 37.600 38.000 -0.030 0.000 1.071 404 I HN 0.340 nan 8.210 nan 0.000 0.419 408 V N 1.003 121.046 119.914 0.216 0.000 3.041 408 V HA 0.145 4.275 4.120 0.016 0.000 0.260 408 V C 1.104 177.281 176.094 0.138 0.000 1.105 408 V CA 1.185 63.594 62.300 0.182 0.000 1.125 408 V CB -0.416 31.532 31.823 0.209 0.000 0.730 408 V HN 0.445 nan 8.190 nan 0.000 0.479 409 L N 0.000 121.304 121.223 0.136 0.000 2.949 409 L HA 0.000 4.350 4.340 0.016 0.000 0.249 409 L CA 0.000 54.922 54.840 0.137 0.000 0.813 409 L CB 0.000 42.157 42.059 0.163 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502