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 1tok_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITATTA DPILGLADLF RADERPGKID LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGSGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSXNFALYN ERVGACTLVA ADSETVDRAF GQMKAAIRAN YSSPPAHGAS 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 0.000 176.333 176.300 0.056 0.000 1.140 5 M CA 0.000 55.231 55.300 -0.114 0.000 0.988 5 M CB 0.000 32.513 32.600 -0.145 0.000 1.302 6 F N 3.629 123.577 119.950 -0.002 0.000 2.407 6 F HA 0.069 4.595 4.527 -0.001 0.000 0.299 6 F C 2.732 178.530 175.800 -0.003 0.000 1.097 6 F CA 1.651 59.649 58.000 -0.003 0.000 1.422 6 F CB -0.743 38.256 39.000 -0.002 0.000 1.067 6 F HN 0.485 nan 8.300 nan 0.000 0.539 7 E N 0.171 120.466 120.200 0.159 0.000 2.338 7 E HA -0.194 4.154 4.350 -0.002 0.000 0.197 7 E C 0.839 177.480 176.600 0.068 0.000 1.007 7 E CA 1.013 57.466 56.400 0.088 0.000 0.849 7 E CB -0.699 29.030 29.700 0.049 0.000 0.774 7 E HN 0.302 nan 8.360 nan 0.000 0.506 8 N N 0.771 119.516 118.700 0.076 0.000 2.412 8 N HA 0.135 4.874 4.740 -0.002 0.000 0.184 8 N C 0.467 176.011 175.510 0.057 0.000 1.101 8 N CA 0.148 53.231 53.050 0.055 0.000 0.881 8 N CB 0.254 38.769 38.487 0.046 0.000 0.969 8 N HN 0.269 nan 8.380 nan 0.000 0.459 9 I N 1.683 122.298 120.570 0.076 0.000 2.496 9 I HA -0.015 4.153 4.170 -0.002 0.000 0.285 9 I C 0.692 176.823 176.117 0.024 0.000 1.080 9 I CA -0.238 61.091 61.300 0.048 0.000 1.404 9 I CB 0.636 38.660 38.000 0.040 0.000 1.403 9 I HN 0.009 nan 8.210 nan 0.000 0.539 10 T N 3.432 117.993 114.554 0.012 0.000 2.910 10 T HA 0.540 4.888 4.350 -0.002 0.000 0.293 10 T C 0.255 174.952 174.700 -0.004 0.000 1.015 10 T CA -1.054 61.048 62.100 0.004 0.000 1.094 10 T CB 1.314 70.182 68.868 0.001 0.000 0.968 10 T HN 0.674 nan 8.240 nan 0.000 0.521 11 A N 2.552 125.370 122.820 -0.004 0.000 2.546 11 A HA 0.442 4.761 4.320 -0.002 0.000 0.243 11 A C 0.825 178.401 177.584 -0.013 0.000 1.063 11 A CA -0.222 51.810 52.037 -0.008 0.000 0.757 11 A CB -0.320 18.677 19.000 -0.005 0.000 0.991 11 A HN 0.985 nan 8.150 nan 0.000 0.503 12 T N 1.375 115.918 114.554 -0.019 0.000 2.934 12 T HA 0.510 4.859 4.350 -0.002 0.000 0.283 12 T C 0.336 175.025 174.700 -0.018 0.000 1.005 12 T CA -0.087 62.000 62.100 -0.022 0.000 1.041 12 T CB 0.651 69.501 68.868 -0.031 0.000 1.042 12 T HN 0.663 nan 8.240 nan 0.000 0.505 13 T N 2.684 117.226 114.554 -0.020 0.000 2.875 13 T HA 0.627 4.976 4.350 -0.002 0.000 0.284 13 T C 0.148 174.836 174.700 -0.019 0.000 0.995 13 T CA -0.403 61.688 62.100 -0.015 0.000 1.060 13 T CB 0.704 69.563 68.868 -0.014 0.000 0.967 13 T HN 0.892 nan 8.240 nan 0.000 0.476 14 A N 3.069 125.883 122.820 -0.011 0.000 2.520 14 A HA 0.149 4.468 4.320 -0.002 0.000 0.235 14 A C 0.350 177.922 177.584 -0.020 0.000 1.065 14 A CA -0.243 51.787 52.037 -0.012 0.000 0.764 14 A CB -0.185 18.817 19.000 0.003 0.000 1.002 14 A HN 0.937 nan 8.150 nan 0.000 0.502 15 D N 1.761 122.143 120.400 -0.031 0.000 2.533 15 D HA 0.095 4.733 4.640 -0.002 0.000 0.236 15 D C -1.046 175.237 176.300 -0.027 0.000 1.137 15 D CA -0.448 53.523 54.000 -0.048 0.000 0.867 15 D CB 0.755 41.522 40.800 -0.055 0.000 1.170 15 D HN 0.272 nan 8.370 nan 0.000 0.474 16 P HA -0.122 nan 4.420 nan 0.000 0.222 16 P C 0.891 178.194 177.300 0.005 0.000 1.147 16 P CA 1.169 64.261 63.100 -0.014 0.000 0.790 16 P CB 0.264 31.946 31.700 -0.030 0.000 0.780 17 I N -1.423 119.143 120.570 -0.006 0.000 2.962 17 I HA -0.019 4.149 4.170 -0.002 0.000 0.246 17 I C 2.468 178.607 176.117 0.036 0.000 1.091 17 I CA 0.306 61.622 61.300 0.028 0.000 1.469 17 I CB -0.588 37.445 38.000 0.054 0.000 1.324 17 I HN -0.263 nan 8.210 nan 0.000 0.461 18 L N 1.066 122.304 121.223 0.024 0.000 2.275 18 L HA -0.056 4.282 4.340 -0.002 0.000 0.215 18 L C 2.514 179.396 176.870 0.020 0.000 1.119 18 L CA 1.212 56.067 54.840 0.025 0.000 0.790 18 L CB -1.012 41.059 42.059 0.019 0.000 0.919 18 L HN 0.375 nan 8.230 nan 0.000 0.443 19 G N 0.072 108.884 108.800 0.020 0.000 2.470 19 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.220 19 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.220 19 G C 1.483 176.416 174.900 0.056 0.000 1.121 19 G CA 0.179 45.297 45.100 0.030 0.000 0.766 19 G HN 0.135 nan 8.290 nan 0.000 0.553 20 L N 1.175 122.439 121.223 0.069 0.000 2.131 20 L HA 0.092 4.431 4.340 -0.002 0.000 0.210 20 L C 3.147 180.052 176.870 0.057 0.000 1.092 20 L CA 1.233 56.136 54.840 0.105 0.000 0.759 20 L CB -1.039 41.088 42.059 0.112 0.000 0.903 20 L HN 0.293 nan 8.230 nan 0.000 0.435 21 A N -0.617 122.222 122.820 0.032 0.000 1.883 21 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 21 A C 2.059 179.666 177.584 0.039 0.000 1.186 21 A CA 1.985 54.039 52.037 0.029 0.000 0.624 21 A CB -0.576 18.431 19.000 0.013 0.000 0.822 21 A HN 0.381 nan 8.150 nan 0.000 0.444 22 D N -0.155 120.260 120.400 0.025 0.000 2.117 22 D HA -0.091 4.548 4.640 -0.002 0.000 0.198 22 D C 1.990 178.290 176.300 -0.001 0.000 0.982 22 D CA 0.707 54.713 54.000 0.010 0.000 0.828 22 D CB -0.232 40.575 40.800 0.012 0.000 0.967 22 D HN 0.242 nan 8.370 nan 0.000 0.464 23 L N 0.054 121.294 121.223 0.029 0.000 2.017 23 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 23 L C 2.378 179.183 176.870 -0.109 0.000 1.073 23 L CA 1.207 56.082 54.840 0.059 0.000 0.745 23 L CB -1.261 40.929 42.059 0.219 0.000 0.894 23 L HN 0.051 nan 8.230 nan 0.000 0.432 24 F N 1.112 120.767 119.950 -0.493 0.000 2.095 24 F HA -0.247 4.278 4.527 -0.003 0.000 0.298 24 F C 2.911 178.488 175.800 -0.372 0.000 1.104 24 F CA 1.770 59.259 58.000 -0.851 0.000 1.232 24 F CB -0.358 38.195 39.000 -0.746 0.000 0.987 24 F HN -0.051 nan 8.300 nan 0.000 0.475 25 R N 0.146 120.503 120.500 -0.238 0.000 2.103 25 R HA -0.189 4.149 4.340 -0.002 0.000 0.242 25 R C 2.294 178.450 176.300 -0.241 0.000 1.142 25 R CA 1.466 57.429 56.100 -0.228 0.000 0.960 25 R CB -0.695 29.567 30.300 -0.064 0.000 0.858 25 R HN 0.409 nan 8.270 nan 0.000 0.439 26 A N 0.510 123.230 122.820 -0.167 0.000 2.066 26 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 26 A C 0.607 178.122 177.584 -0.115 0.000 1.157 26 A CA 0.490 52.463 52.037 -0.106 0.000 0.670 26 A CB -0.243 18.729 19.000 -0.047 0.000 0.804 26 A HN 0.318 nan 8.150 nan 0.000 0.453 27 D N 0.404 120.702 120.400 -0.170 0.000 2.450 27 D HA 0.067 4.706 4.640 -0.002 0.000 0.247 27 D C 0.348 176.565 176.300 -0.138 0.000 1.162 27 D CA 0.152 54.086 54.000 -0.109 0.000 0.879 27 D CB 0.657 41.413 40.800 -0.072 0.000 1.163 27 D HN 0.153 nan 8.370 nan 0.000 0.472 28 E N 2.420 122.577 120.200 -0.071 0.000 2.474 28 E HA -0.004 4.345 4.350 -0.002 0.000 0.195 28 E C 0.488 177.060 176.600 -0.047 0.000 1.039 28 E CA -0.158 56.203 56.400 -0.066 0.000 0.881 28 E CB 0.115 29.788 29.700 -0.045 0.000 0.970 28 E HN 0.408 nan 8.360 nan 0.000 0.486 29 R N 2.450 122.932 120.500 -0.030 0.000 2.370 29 R HA 0.098 4.437 4.340 -0.002 0.000 0.309 29 R C -2.299 173.998 176.300 -0.005 0.000 1.059 29 R CA -1.438 54.659 56.100 -0.005 0.000 0.981 29 R CB 0.249 30.564 30.300 0.025 0.000 0.972 29 R HN -0.216 nan 8.270 nan 0.000 0.437 30 P HA 0.061 nan 4.420 nan 0.000 0.268 30 P C 0.128 177.449 177.300 0.034 0.000 1.204 30 P CA 0.601 63.705 63.100 0.007 0.000 0.768 30 P CB 0.906 32.611 31.700 0.008 0.000 0.842 31 G N 1.575 110.401 108.800 0.044 0.000 2.143 31 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.249 31 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.249 31 G C 0.102 175.075 174.900 0.121 0.000 0.981 31 G CA 0.141 45.286 45.100 0.075 0.000 0.665 31 G HN 0.753 nan 8.290 nan 0.000 0.528 32 K N -0.113 120.363 120.400 0.127 0.000 2.469 32 K HA 0.497 4.815 4.320 -0.002 0.000 0.274 32 K C -0.102 176.729 176.600 0.385 0.000 0.983 32 K CA 0.047 56.480 56.287 0.243 0.000 0.974 32 K CB 0.924 33.491 32.500 0.112 0.000 0.913 32 K HN 0.277 nan 8.250 nan 0.000 0.493 33 I N 1.603 122.454 120.570 0.467 0.000 2.499 33 I HA 0.074 4.243 4.170 -0.002 0.000 0.288 33 I C -1.050 175.166 176.117 0.164 0.000 1.048 33 I CA -0.944 60.526 61.300 0.285 0.000 1.062 33 I CB 1.990 40.076 38.000 0.142 0.000 1.238 33 I HN 0.706 nan 8.210 nan 0.000 0.426 34 D N 7.468 127.670 120.400 -0.329 0.000 2.380 34 D HA 0.334 4.973 4.640 -0.002 0.000 0.230 34 D C -0.176 175.943 176.300 -0.302 0.000 1.154 34 D CA 0.014 53.596 54.000 -0.697 0.000 0.859 34 D CB 0.910 40.799 40.800 -1.518 0.000 1.045 34 D HN 0.423 nan 8.370 nan 0.000 0.495 35 L N 3.359 124.506 121.223 -0.127 0.000 3.141 35 L HA 0.414 4.753 4.340 -0.002 0.000 0.267 35 L C 1.433 178.298 176.870 -0.008 0.000 1.281 35 L CA -0.505 54.288 54.840 -0.079 0.000 1.037 35 L CB 0.996 43.020 42.059 -0.058 0.000 1.407 35 L HN 0.449 nan 8.230 nan 0.000 0.566 36 G N 0.366 109.148 108.800 -0.030 0.000 2.548 36 G HA2 0.262 4.221 3.960 -0.002 0.000 0.221 36 G HA3 0.262 4.221 3.960 -0.002 0.000 0.221 36 G C 0.534 175.480 174.900 0.076 0.000 1.796 36 G CA -0.367 44.755 45.100 0.038 0.000 0.889 36 G HN 0.068 nan 8.290 nan 0.000 0.599 37 I N 2.433 123.019 120.570 0.027 0.000 2.710 37 I HA 0.183 4.352 4.170 -0.002 0.000 0.286 37 I C 1.271 177.437 176.117 0.081 0.000 1.181 37 I CA 0.085 61.424 61.300 0.064 0.000 1.430 37 I CB 0.923 38.917 38.000 -0.009 0.000 1.367 37 I HN 0.217 nan 8.210 nan 0.000 0.577 38 G N 7.057 115.998 108.800 0.235 0.000 2.821 38 G HA2 0.402 4.360 3.960 -0.002 0.000 0.289 38 G HA3 0.402 4.360 3.960 -0.002 0.000 0.289 38 G C -0.142 174.715 174.900 -0.072 0.000 0.771 38 G CA -0.230 44.952 45.100 0.136 0.000 1.908 38 G HN 0.517 nan 8.290 nan 0.000 0.539 39 V N 0.500 120.292 119.914 -0.203 0.000 2.769 39 V HA 0.633 4.751 4.120 -0.002 0.000 0.312 39 V C -0.437 175.588 176.094 -0.115 0.000 1.061 39 V CA -2.025 60.070 62.300 -0.342 0.000 0.931 39 V CB 1.398 32.806 31.823 -0.693 0.000 1.010 39 V HN 0.406 nan 8.190 nan 0.000 0.433 40 Y N 2.931 123.233 120.300 0.003 0.000 2.511 40 Y HA 0.523 5.072 4.550 -0.002 0.000 0.332 40 Y C 0.275 176.180 175.900 0.007 0.000 1.177 40 Y CA 0.348 58.462 58.100 0.024 0.000 1.422 40 Y CB 0.756 39.308 38.460 0.153 0.000 1.271 40 Y HN 0.813 nan 8.280 nan 0.000 0.550 41 K N 4.508 124.420 120.400 -0.815 0.000 2.259 41 K HA 0.256 4.575 4.320 -0.002 0.000 0.249 41 K C -0.769 175.270 176.600 -0.935 0.000 0.942 41 K CA -0.883 55.035 56.287 -0.613 0.000 0.816 41 K CB 1.078 33.361 32.500 -0.360 0.000 1.155 41 K HN 0.748 nan 8.250 nan 0.000 0.428 42 D N 0.092 120.270 120.400 -0.371 0.000 2.478 42 D HA -0.050 4.589 4.640 -0.002 0.000 0.274 42 D C 0.757 176.981 176.300 -0.127 0.000 1.234 42 D CA -0.271 53.638 54.000 -0.150 0.000 1.069 42 D CB 0.291 41.129 40.800 0.065 0.000 1.113 42 D HN 0.650 nan 8.370 nan 0.000 0.571 43 E N -1.559 118.618 120.200 -0.038 0.000 2.267 43 E HA -0.219 4.130 4.350 -0.002 0.000 0.197 43 E C 1.131 177.710 176.600 -0.035 0.000 0.998 43 E CA 1.612 57.992 56.400 -0.032 0.000 0.830 43 E CB -0.642 29.058 29.700 -0.001 0.000 0.751 43 E HN 0.530 nan 8.360 nan 0.000 0.491 44 T N -3.607 110.930 114.554 -0.029 0.000 3.105 44 T HA 0.424 4.773 4.350 -0.002 0.000 0.253 44 T C 1.356 176.036 174.700 -0.033 0.000 1.047 44 T CA 0.057 62.144 62.100 -0.021 0.000 0.944 44 T CB 0.558 69.424 68.868 -0.003 0.000 1.016 44 T HN 0.455 nan 8.240 nan 0.000 0.544 45 G N 1.613 110.372 108.800 -0.067 0.000 2.136 45 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.242 45 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.242 45 G C -0.028 174.832 174.900 -0.067 0.000 0.989 45 G CA -0.054 44.997 45.100 -0.081 0.000 0.682 45 G HN 0.591 nan 8.290 nan 0.000 0.522 46 K N 0.149 120.520 120.400 -0.048 0.000 2.095 46 K HA 0.632 4.950 4.320 -0.002 0.000 0.252 46 K C -0.024 176.565 176.600 -0.018 0.000 0.977 46 K CA -0.351 55.926 56.287 -0.018 0.000 0.900 46 K CB 1.183 33.691 32.500 0.013 0.000 1.060 46 K HN 0.038 nan 8.250 nan 0.000 0.449 47 T N 4.079 118.644 114.554 0.020 0.000 3.254 47 T HA 0.249 4.598 4.350 -0.002 0.000 0.385 47 T C -2.017 172.770 174.700 0.145 0.000 1.528 47 T CA -1.220 60.930 62.100 0.083 0.000 1.212 47 T CB 0.493 69.384 68.868 0.038 0.000 1.145 47 T HN 0.366 nan 8.240 nan 0.000 0.631 48 P HA 0.369 nan 4.420 nan 0.000 0.276 48 P C -0.319 177.082 177.300 0.169 0.000 1.244 48 P CA -0.504 62.684 63.100 0.146 0.000 0.801 48 P CB 0.815 32.596 31.700 0.135 0.000 1.006 49 V N 2.247 122.242 119.914 0.135 0.000 2.614 49 V HA 0.053 4.172 4.120 -0.002 0.000 0.291 49 V C 1.107 177.271 176.094 0.118 0.000 1.049 49 V CA -0.439 61.939 62.300 0.130 0.000 1.038 49 V CB 0.120 32.008 31.823 0.109 0.000 0.980 49 V HN 0.367 nan 8.190 nan 0.000 0.481 50 L N 4.119 125.414 121.223 0.121 0.000 2.467 50 L HA 0.092 4.431 4.340 -0.002 0.000 0.270 50 L C 1.999 178.922 176.870 0.089 0.000 1.205 50 L CA 0.299 55.201 54.840 0.102 0.000 0.828 50 L CB 0.732 42.864 42.059 0.120 0.000 1.101 50 L HN 0.959 nan 8.230 nan 0.000 0.479 51 T N -3.167 111.429 114.554 0.070 0.000 2.821 51 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 51 T C 1.884 176.624 174.700 0.066 0.000 1.046 51 T CA 1.034 63.170 62.100 0.060 0.000 1.139 51 T CB -0.301 68.593 68.868 0.043 0.000 0.871 51 T HN 0.766 nan 8.240 nan 0.000 0.454 52 S N 1.510 117.258 115.700 0.080 0.000 2.370 52 S HA -0.114 4.355 4.470 -0.002 0.000 0.226 52 S C 2.049 176.699 174.600 0.084 0.000 1.033 52 S CA 1.217 59.472 58.200 0.091 0.000 1.011 52 S CB -1.215 62.075 63.200 0.150 0.000 0.852 52 S HN 0.390 nan 8.310 nan 0.000 0.457 53 V N 2.257 122.233 119.914 0.103 0.000 2.358 53 V HA -0.101 4.018 4.120 -0.002 0.000 0.246 53 V C 2.838 178.972 176.094 0.067 0.000 1.047 53 V CA 1.691 64.041 62.300 0.083 0.000 1.035 53 V CB -0.606 31.284 31.823 0.112 0.000 0.658 53 V HN 0.388 nan 8.190 nan 0.000 0.452 54 K N 0.551 120.996 120.400 0.076 0.000 2.032 54 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 54 K C 2.110 178.751 176.600 0.067 0.000 1.048 54 K CA 1.431 57.761 56.287 0.072 0.000 0.927 54 K CB -0.422 32.118 32.500 0.067 0.000 0.712 54 K HN 0.469 nan 8.250 nan 0.000 0.441 55 K N 0.385 120.821 120.400 0.060 0.000 2.057 55 K HA -0.082 4.236 4.320 -0.002 0.000 0.207 55 K C 2.237 178.879 176.600 0.071 0.000 1.049 55 K CA 1.212 57.535 56.287 0.060 0.000 0.931 55 K CB -0.202 32.324 32.500 0.044 0.000 0.714 55 K HN 0.106 nan 8.250 nan 0.000 0.440 56 A N 1.994 124.840 122.820 0.043 0.000 1.902 56 A HA -0.202 4.116 4.320 -0.002 0.000 0.217 56 A C 1.982 179.606 177.584 0.068 0.000 1.181 56 A CA 1.508 53.561 52.037 0.027 0.000 0.623 56 A CB -0.374 18.602 19.000 -0.040 0.000 0.818 56 A HN 0.332 nan 8.150 nan 0.000 0.443 57 E N -0.863 119.370 120.200 0.055 0.000 2.106 57 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 57 E C 2.240 178.903 176.600 0.106 0.000 0.984 57 E CA 1.055 57.510 56.400 0.090 0.000 0.806 57 E CB -0.150 29.637 29.700 0.144 0.000 0.750 57 E HN 0.797 nan 8.360 nan 0.000 0.458 58 Q N 0.223 120.080 119.800 0.096 0.000 2.061 58 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 58 Q C 2.020 178.070 176.000 0.084 0.000 0.984 58 Q CA 1.556 57.407 55.803 0.080 0.000 0.846 58 Q CB -0.219 28.565 28.738 0.076 0.000 0.902 58 Q HN 0.355 nan 8.270 nan 0.000 0.421 59 Y N 0.803 121.103 120.300 0.000 0.000 2.165 59 Y HA -0.269 4.279 4.550 -0.002 0.000 0.286 59 Y C 1.860 177.754 175.900 -0.010 0.000 1.155 59 Y CA 1.824 59.919 58.100 -0.008 0.000 1.164 59 Y CB -0.122 38.327 38.460 -0.018 0.000 0.978 59 Y HN 0.126 nan 8.280 nan 0.000 0.513 60 L N -0.555 120.718 121.223 0.084 0.000 2.046 60 L HA -0.260 4.078 4.340 -0.002 0.000 0.208 60 L C 2.558 179.402 176.870 -0.044 0.000 1.077 60 L CA 1.166 56.010 54.840 0.007 0.000 0.747 60 L CB -0.755 41.334 42.059 0.050 0.000 0.896 60 L HN 0.339 nan 8.230 nan 0.000 0.432 61 L N 0.034 121.253 121.223 -0.006 0.000 2.042 61 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 61 L C 2.472 179.302 176.870 -0.068 0.000 1.076 61 L CA 1.767 56.597 54.840 -0.017 0.000 0.749 61 L CB -0.178 41.882 42.059 0.002 0.000 0.893 61 L HN 0.398 nan 8.230 nan 0.000 0.432 62 E N -0.667 119.462 120.200 -0.118 0.000 2.158 62 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 62 E C 1.428 177.910 176.600 -0.196 0.000 0.982 62 E CA 1.325 57.636 56.400 -0.148 0.000 0.823 62 E CB 0.094 29.693 29.700 -0.169 0.000 0.766 62 E HN 0.587 nan 8.360 nan 0.000 0.468 63 N N -0.226 118.303 118.700 -0.286 0.000 2.348 63 N HA 0.038 4.776 4.740 -0.002 0.000 0.183 63 N C 0.113 175.527 175.510 -0.160 0.000 1.094 63 N CA -0.058 52.816 53.050 -0.292 0.000 0.885 63 N CB 0.640 38.785 38.487 -0.570 0.000 1.065 63 N HN 0.009 nan 8.380 nan 0.000 0.472 67 T N 0.427 114.962 114.554 -0.033 0.000 2.886 67 T HA 0.531 4.879 4.350 -0.002 0.000 0.330 67 T C -1.295 173.377 174.700 -0.046 0.000 1.488 67 T CA -0.609 61.468 62.100 -0.037 0.000 1.054 67 T CB 1.660 70.511 68.868 -0.029 0.000 1.348 67 T HN -0.075 nan 8.240 nan 0.000 0.489 68 K N 2.153 122.513 120.400 -0.067 0.000 2.455 68 K HA 0.226 4.545 4.320 -0.002 0.000 0.206 68 K C 0.579 177.095 176.600 -0.140 0.000 1.027 68 K CA -0.302 55.930 56.287 -0.093 0.000 1.113 68 K CB -0.367 32.069 32.500 -0.107 0.000 0.850 68 K HN 0.615 nan 8.250 nan 0.000 0.503 69 N N 0.916 119.555 118.700 -0.101 0.000 2.293 69 N HA -0.121 4.617 4.740 -0.002 0.000 0.253 69 N C -0.615 174.860 175.510 -0.060 0.000 1.248 69 N CA -0.008 52.987 53.050 -0.092 0.000 0.845 69 N CB 0.264 38.746 38.487 -0.008 0.000 1.073 69 N HN -0.044 nan 8.380 nan 0.000 0.464 70 Y N 2.304 122.604 120.300 -0.001 0.000 2.987 70 Y HA -0.134 4.415 4.550 -0.003 0.000 0.339 70 Y C 0.797 176.698 175.900 0.001 0.000 1.272 70 Y CA 0.298 58.398 58.100 0.001 0.000 1.562 70 Y CB 0.175 38.636 38.460 0.002 0.000 1.253 70 Y HN 0.299 nan 8.280 nan 0.000 0.604 71 L N 2.818 124.146 121.223 0.175 0.000 2.472 71 L HA 0.255 4.593 4.340 -0.002 0.000 0.260 71 L C 1.341 178.273 176.870 0.103 0.000 1.209 71 L CA -0.211 54.691 54.840 0.104 0.000 0.817 71 L CB 0.037 42.133 42.059 0.060 0.000 1.106 71 L HN 0.817 nan 8.230 nan 0.000 0.479 72 G N 0.195 109.036 108.800 0.068 0.000 2.699 72 G HA2 0.194 4.152 3.960 -0.002 0.000 0.246 72 G HA3 0.194 4.152 3.960 -0.002 0.000 0.246 72 G C 0.954 175.875 174.900 0.036 0.000 1.219 72 G CA -0.481 44.646 45.100 0.045 0.000 0.866 72 G HN 0.679 nan 8.290 nan 0.000 0.572 73 I N 0.251 120.819 120.570 -0.002 0.000 2.264 73 I HA -0.175 3.993 4.170 -0.002 0.000 0.248 73 I C 1.976 178.098 176.117 0.009 0.000 1.111 73 I CA 1.665 62.944 61.300 -0.036 0.000 1.382 73 I CB -0.079 37.858 38.000 -0.104 0.000 1.060 73 I HN 0.581 nan 8.210 nan 0.000 0.418 74 D N 0.250 120.685 120.400 0.058 0.000 2.339 74 D HA 0.196 4.834 4.640 -0.002 0.000 0.217 74 D C 1.079 177.468 176.300 0.148 0.000 1.050 74 D CA 0.708 54.800 54.000 0.153 0.000 0.856 74 D CB -0.223 40.774 40.800 0.328 0.000 0.922 74 D HN 0.366 nan 8.370 nan 0.000 0.518 75 G N 0.747 109.600 108.800 0.087 0.000 2.542 75 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.235 75 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.235 75 G C -0.470 174.456 174.900 0.043 0.000 1.286 75 G CA -0.296 44.823 45.100 0.032 0.000 0.904 75 G HN 0.310 nan 8.290 nan 0.000 0.577 76 I N 2.851 123.424 120.570 0.004 0.000 2.396 76 I HA 0.204 4.373 4.170 -0.002 0.000 0.289 76 I C -0.970 175.212 176.117 0.108 0.000 1.056 76 I CA -1.642 59.681 61.300 0.037 0.000 1.365 76 I CB 1.746 39.743 38.000 -0.006 0.000 1.407 76 I HN 0.295 nan 8.210 nan 0.000 0.509 77 P HA -0.223 nan 4.420 nan 0.000 0.215 77 P C 1.397 178.738 177.300 0.068 0.000 1.157 77 P CA 1.087 64.232 63.100 0.075 0.000 0.874 77 P CB 0.296 32.026 31.700 0.049 0.000 0.790 78 E N -1.174 119.058 120.200 0.052 0.000 2.110 78 E HA -0.194 4.154 4.350 -0.002 0.000 0.193 78 E C 1.747 178.356 176.600 0.016 0.000 0.988 78 E CA 0.958 57.369 56.400 0.019 0.000 0.804 78 E CB -1.133 28.566 29.700 -0.001 0.000 0.745 78 E HN 0.157 nan 8.360 nan 0.000 0.458 79 F N 0.070 119.961 119.950 -0.098 0.000 2.095 79 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 79 F C 2.038 177.796 175.800 -0.070 0.000 1.104 79 F CA 2.108 60.028 58.000 -0.133 0.000 1.232 79 F CB -0.672 38.244 39.000 -0.139 0.000 0.987 79 F HN 0.126 nan 8.300 nan 0.000 0.475 80 G N -0.231 108.649 108.800 0.134 0.000 2.418 80 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 80 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 80 G C 1.765 176.634 174.900 -0.052 0.000 1.158 80 G CA 0.823 45.951 45.100 0.047 0.000 0.771 80 G HN 0.301 nan 8.290 nan 0.000 0.545 81 R N -0.665 119.812 120.500 -0.039 0.000 2.070 81 R HA -0.059 4.279 4.340 -0.002 0.000 0.233 81 R C 2.755 179.008 176.300 -0.078 0.000 1.137 81 R CA 1.673 57.748 56.100 -0.042 0.000 0.945 81 R CB -0.706 29.577 30.300 -0.028 0.000 0.845 81 R HN 0.392 nan 8.270 nan 0.000 0.430 82 C N -0.613 118.607 119.300 -0.134 0.000 2.413 82 C HA -0.094 4.364 4.460 -0.002 0.000 0.277 82 C C 2.580 177.462 174.990 -0.181 0.000 1.265 82 C CA 1.156 60.074 59.018 -0.167 0.000 1.752 82 C CB -0.879 26.714 27.740 -0.246 0.000 1.998 82 C HN 0.584 nan 8.230 nan 0.000 0.489 83 T N 0.477 114.876 114.554 -0.257 0.000 2.708 83 T HA -0.201 4.148 4.350 -0.002 0.000 0.266 83 T C 1.861 176.463 174.700 -0.163 0.000 1.037 83 T CA 1.442 63.416 62.100 -0.210 0.000 1.146 83 T CB -0.302 68.395 68.868 -0.284 0.000 0.865 83 T HN 0.643 nan 8.240 nan 0.000 0.435 84 Q N 0.509 120.245 119.800 -0.107 0.000 2.124 84 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 84 Q C 2.359 178.353 176.000 -0.011 0.000 0.977 84 Q CA 1.186 56.968 55.803 -0.034 0.000 0.850 84 Q CB -0.130 28.686 28.738 0.129 0.000 0.901 84 Q HN 0.632 nan 8.270 nan 0.000 0.429 85 E N 0.514 120.706 120.200 -0.014 0.000 2.106 85 E HA -0.140 4.208 4.350 -0.002 0.000 0.192 85 E C 2.047 178.638 176.600 -0.015 0.000 0.984 85 E CA 0.623 57.028 56.400 0.007 0.000 0.806 85 E CB 0.004 29.703 29.700 -0.002 0.000 0.750 85 E HN 0.334 nan 8.360 nan 0.000 0.458 86 L N 0.405 121.599 121.223 -0.050 0.000 2.056 86 L HA -0.178 4.160 4.340 -0.002 0.000 0.207 86 L C 2.264 179.093 176.870 -0.069 0.000 1.078 86 L CA 0.492 55.315 54.840 -0.027 0.000 0.749 86 L CB -0.093 41.964 42.059 -0.003 0.000 0.901 86 L HN 0.190 nan 8.230 nan 0.000 0.433 87 L N -1.232 119.851 121.223 -0.233 0.000 2.023 87 L HA -0.145 4.193 4.340 -0.002 0.000 0.205 87 L C 1.956 178.576 176.870 -0.417 0.000 1.073 87 L CA 2.039 56.606 54.840 -0.455 0.000 0.745 87 L CB -0.719 40.690 42.059 -1.084 0.000 0.900 87 L HN 0.099 nan 8.230 nan 0.000 0.435 88 F N -1.047 118.899 119.950 -0.008 0.000 2.717 88 F HA 0.542 5.068 4.527 -0.002 0.000 0.297 88 F C 1.245 177.032 175.800 -0.022 0.000 1.113 88 F CA 0.006 57.986 58.000 -0.034 0.000 1.319 88 F CB -0.563 38.413 39.000 -0.040 0.000 1.097 88 F HN 0.069 nan 8.300 nan 0.000 0.595 89 G N 1.565 110.441 108.800 0.126 0.000 2.785 89 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.686 89 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.686 89 G C -0.556 174.388 174.900 0.075 0.000 1.155 89 G CA -1.215 43.932 45.100 0.079 0.000 0.760 89 G HN 0.159 nan 8.290 nan 0.000 0.624 90 K N 0.708 121.135 120.400 0.046 0.000 2.489 90 K HA 0.400 4.719 4.320 -0.002 0.000 0.278 90 K C 1.574 178.192 176.600 0.030 0.000 1.000 90 K CA 0.892 57.199 56.287 0.034 0.000 1.012 90 K CB 0.579 33.092 32.500 0.020 0.000 0.903 90 K HN 2.257 nan 8.250 nan 0.000 0.485 91 G N 1.419 110.234 108.800 0.024 0.000 2.168 91 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.263 91 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.263 91 G C 0.287 175.195 174.900 0.012 0.000 0.977 91 G CA 0.582 45.690 45.100 0.013 0.000 0.659 91 G HN 0.665 nan 8.290 nan 0.000 0.533 92 S N 0.076 115.793 115.700 0.028 0.000 2.561 92 S HA 0.423 4.892 4.470 -0.002 0.000 0.294 92 S C 2.006 176.592 174.600 -0.024 0.000 1.294 92 S CA 0.708 58.918 58.200 0.017 0.000 1.055 92 S CB 0.737 63.977 63.200 0.067 0.000 0.819 92 S HN 1.732 nan 8.310 nan 0.000 0.503 93 A N 4.993 127.785 122.820 -0.046 0.000 1.940 93 A HA -0.062 4.256 4.320 -0.002 0.000 0.219 93 A C 2.010 179.535 177.584 -0.098 0.000 1.176 93 A CA 1.659 53.658 52.037 -0.062 0.000 0.631 93 A CB -0.722 18.241 19.000 -0.061 0.000 0.814 93 A HN 0.818 nan 8.150 nan 0.000 0.446 94 L N -0.398 120.723 121.223 -0.170 0.000 2.046 94 L HA -0.158 4.180 4.340 -0.002 0.000 0.208 94 L C 2.388 179.156 176.870 -0.171 0.000 1.077 94 L CA 1.563 56.247 54.840 -0.260 0.000 0.747 94 L CB -0.479 41.219 42.059 -0.603 0.000 0.896 94 L HN 0.402 nan 8.230 nan 0.000 0.432 95 I N -0.818 119.693 120.570 -0.098 0.000 2.233 95 I HA -0.255 3.913 4.170 -0.002 0.000 0.243 95 I C 1.963 178.061 176.117 -0.032 0.000 1.093 95 I CA 1.367 62.650 61.300 -0.028 0.000 1.380 95 I CB -0.408 37.611 38.000 0.032 0.000 1.067 95 I HN 0.332 nan 8.210 nan 0.000 0.413 96 N N 0.697 119.377 118.700 -0.032 0.000 2.223 96 N HA -0.170 4.569 4.740 -0.002 0.000 0.185 96 N C 0.838 176.328 175.510 -0.032 0.000 1.016 96 N CA 1.047 54.081 53.050 -0.027 0.000 0.863 96 N CB 0.018 38.492 38.487 -0.022 0.000 0.983 96 N HN 0.275 nan 8.380 nan 0.000 0.429 97 D N 0.663 121.036 120.400 -0.046 0.000 2.349 97 D HA 0.023 4.662 4.640 -0.002 0.000 0.224 97 D C -0.131 176.143 176.300 -0.044 0.000 1.029 97 D CA 0.330 54.304 54.000 -0.044 0.000 0.879 97 D CB 0.126 40.895 40.800 -0.051 0.000 0.906 97 D HN 0.146 nan 8.370 nan 0.000 0.528 98 K N 0.042 120.413 120.400 -0.049 0.000 3.148 98 K HA -0.246 4.073 4.320 -0.002 0.000 0.267 98 K C 0.694 177.259 176.600 -0.059 0.000 0.996 98 K CA 0.219 56.476 56.287 -0.050 0.000 0.737 98 K CB -1.152 31.327 32.500 -0.035 0.000 1.308 98 K HN 0.229 nan 8.250 nan 0.000 0.470 99 R N -0.261 120.191 120.500 -0.080 0.000 2.312 99 R HA 0.178 4.517 4.340 -0.002 0.000 0.205 99 R C 0.552 176.797 176.300 -0.092 0.000 0.904 99 R CA 0.589 56.641 56.100 -0.080 0.000 1.052 99 R CB 0.692 30.933 30.300 -0.099 0.000 1.014 99 R HN 0.311 nan 8.270 nan 0.000 0.503 100 A N 1.083 123.841 122.820 -0.104 0.000 2.350 100 A HA 0.666 4.985 4.320 -0.002 0.000 0.324 100 A C -0.676 176.825 177.584 -0.139 0.000 1.118 100 A CA -0.738 51.252 52.037 -0.079 0.000 0.783 100 A CB 1.194 20.190 19.000 -0.005 0.000 1.236 100 A HN -0.021 nan 8.150 nan 0.000 0.457 101 R N 0.827 121.186 120.500 -0.236 0.000 2.628 101 R HA 0.680 5.018 4.340 -0.002 0.000 0.288 101 R C -1.315 174.688 176.300 -0.494 0.000 0.980 101 R CA -0.381 55.369 56.100 -0.584 0.000 0.891 101 R CB 1.961 31.540 30.300 -1.203 0.000 1.188 101 R HN 0.719 nan 8.270 nan 0.000 0.450 102 T N 1.102 115.424 114.554 -0.387 0.000 2.824 102 T HA 0.620 4.969 4.350 -0.002 0.000 0.282 102 T C -0.682 174.157 174.700 0.232 0.000 0.993 102 T CA -0.580 61.514 62.100 -0.010 0.000 0.967 102 T CB 1.826 70.719 68.868 0.041 0.000 0.960 102 T HN 0.591 nan 8.240 nan 0.000 0.441 103 A N 3.191 126.254 122.820 0.405 0.000 2.288 103 A HA 0.565 4.883 4.320 -0.002 0.000 0.320 103 A C 0.152 177.919 177.584 0.304 0.000 1.217 103 A CA -0.708 51.566 52.037 0.396 0.000 0.840 103 A CB 0.701 19.891 19.000 0.317 0.000 1.179 103 A HN 0.789 nan 8.150 nan 0.000 0.504 104 Q N 1.853 121.815 119.800 0.270 0.000 2.311 104 Q HA 0.354 4.693 4.340 -0.002 0.000 0.272 104 Q C -0.100 175.961 176.000 0.101 0.000 1.012 104 Q CA 0.642 56.539 55.803 0.157 0.000 0.891 104 Q CB 0.442 29.068 28.738 -0.188 0.000 1.201 104 Q HN 0.824 nan 8.270 nan 0.000 0.391 105 T N 0.780 115.380 114.554 0.077 0.000 2.887 105 T HA 0.572 4.920 4.350 -0.002 0.000 0.292 105 T C -2.724 171.916 174.700 -0.100 0.000 1.087 105 T CA -2.072 60.052 62.100 0.041 0.000 1.009 105 T CB 1.729 70.660 68.868 0.105 0.000 1.203 105 T HN 0.472 nan 8.240 nan 0.000 0.518 106 P HA 0.394 nan 4.420 nan 0.000 0.263 106 P C 0.753 177.985 177.300 -0.113 0.000 1.601 106 P CA 0.753 63.709 63.100 -0.240 0.000 1.161 106 P CB -0.477 30.970 31.700 -0.422 0.000 1.730 107 G N 2.911 111.681 108.800 -0.049 0.000 2.829 107 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.628 107 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.628 107 G C 0.959 175.859 174.900 0.000 0.000 1.412 107 G CA -0.492 44.601 45.100 -0.012 0.000 0.864 107 G HN 0.458 nan 8.290 nan 0.000 0.544 108 G N -0.521 108.262 108.800 -0.030 0.000 2.432 108 G HA2 0.030 3.989 3.960 -0.002 0.000 0.219 108 G HA3 0.030 3.989 3.960 -0.002 0.000 0.219 108 G C 2.130 177.048 174.900 0.030 0.000 1.135 108 G CA 2.144 47.226 45.100 -0.031 0.000 0.767 108 G HN 1.287 nan 8.290 nan 0.000 0.550 109 S N 0.679 116.412 115.700 0.056 0.000 2.353 109 S HA -0.097 4.371 4.470 -0.002 0.000 0.222 109 S C 2.549 177.192 174.600 0.070 0.000 1.035 109 S CA 1.364 59.648 58.200 0.140 0.000 1.025 109 S CB -0.742 62.557 63.200 0.166 0.000 0.902 109 S HN 0.532 nan 8.310 nan 0.000 0.440 110 G N 1.089 109.907 108.800 0.029 0.000 2.432 110 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.219 110 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.219 110 G C 1.520 176.470 174.900 0.083 0.000 1.135 110 G CA 0.979 46.094 45.100 0.024 0.000 0.767 110 G HN 0.579 nan 8.290 nan 0.000 0.550 111 A N 0.544 123.413 122.820 0.082 0.000 1.898 111 A HA 0.098 4.417 4.320 -0.002 0.000 0.216 111 A C 2.333 179.986 177.584 0.114 0.000 1.181 111 A CA 1.240 53.345 52.037 0.113 0.000 0.620 111 A CB -0.368 18.697 19.000 0.108 0.000 0.819 111 A HN 0.274 nan 8.150 nan 0.000 0.442 112 L N -0.230 121.047 121.223 0.090 0.000 2.046 112 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 112 L C 2.554 179.370 176.870 -0.090 0.000 1.077 112 L CA 2.181 57.040 54.840 0.033 0.000 0.747 112 L CB -1.314 40.757 42.059 0.019 0.000 0.896 112 L HN 0.516 nan 8.230 nan 0.000 0.432 113 R N 0.268 120.738 120.500 -0.051 0.000 2.073 113 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 113 R C 2.310 178.639 176.300 0.048 0.000 1.134 113 R CA 2.093 58.166 56.100 -0.044 0.000 0.952 113 R CB -1.244 29.064 30.300 0.013 0.000 0.850 113 R HN 0.254 nan 8.270 nan 0.000 0.433 114 V N 0.485 120.464 119.914 0.109 0.000 2.407 114 V HA -0.102 4.017 4.120 -0.002 0.000 0.248 114 V C 2.030 178.236 176.094 0.187 0.000 1.055 114 V CA 2.189 64.571 62.300 0.136 0.000 1.049 114 V CB -0.939 30.963 31.823 0.131 0.000 0.662 114 V HN 0.420 nan 8.190 nan 0.000 0.455 115 A N 0.483 123.423 122.820 0.200 0.000 1.883 115 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 115 A C 2.568 180.374 177.584 0.371 0.000 1.186 115 A CA 2.645 54.871 52.037 0.315 0.000 0.624 115 A CB -1.322 17.874 19.000 0.327 0.000 0.822 115 A HN 1.060 nan 8.150 nan 0.000 0.444 116 A N -0.014 122.966 122.820 0.266 0.000 1.865 116 A HA -0.214 4.104 4.320 -0.002 0.000 0.217 116 A C 1.813 179.510 177.584 0.187 0.000 1.191 116 A CA 2.013 54.208 52.037 0.264 0.000 0.623 116 A CB -0.704 18.316 19.000 0.033 0.000 0.826 116 A HN 0.470 nan 8.150 nan 0.000 0.444 117 D N -1.126 119.360 120.400 0.143 0.000 2.117 117 D HA -0.135 4.503 4.640 -0.002 0.000 0.197 117 D C 1.658 178.038 176.300 0.135 0.000 0.987 117 D CA 1.390 55.456 54.000 0.110 0.000 0.829 117 D CB -0.503 40.347 40.800 0.084 0.000 0.961 117 D HN 0.530 nan 8.370 nan 0.000 0.460 118 F N 0.974 120.959 119.950 0.057 0.000 2.095 118 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 118 F C 1.947 177.792 175.800 0.075 0.000 1.104 118 F CA 1.036 59.070 58.000 0.057 0.000 1.232 118 F CB -0.067 38.977 39.000 0.072 0.000 0.987 118 F HN -0.122 nan 8.300 nan 0.000 0.475 119 L N 0.811 122.006 121.223 -0.047 0.000 2.056 119 L HA -0.051 4.287 4.340 -0.002 0.000 0.207 119 L C 2.772 179.568 176.870 -0.125 0.000 1.078 119 L CA 1.866 56.611 54.840 -0.158 0.000 0.749 119 L CB -1.936 40.187 42.059 0.106 0.000 0.901 119 L HN 0.306 nan 8.230 nan 0.000 0.433 120 A N -1.085 121.721 122.820 -0.023 0.000 1.933 120 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 120 A C 2.448 180.002 177.584 -0.050 0.000 1.175 120 A CA 1.865 53.894 52.037 -0.013 0.000 0.628 120 A CB -0.388 18.628 19.000 0.026 0.000 0.814 120 A HN 0.393 nan 8.150 nan 0.000 0.444 121 K N -1.190 119.164 120.400 -0.076 0.000 2.262 121 K HA 0.022 4.340 4.320 -0.002 0.000 0.200 121 K C 0.729 177.261 176.600 -0.113 0.000 1.049 121 K CA 0.924 57.169 56.287 -0.071 0.000 0.979 121 K CB 0.041 32.516 32.500 -0.042 0.000 0.773 121 K HN 0.444 nan 8.250 nan 0.000 0.474 122 N N 0.493 119.059 118.700 -0.223 0.000 2.181 122 N HA 0.001 4.740 4.740 -0.002 0.000 0.207 122 N C -0.051 175.328 175.510 -0.219 0.000 1.182 122 N CA 0.381 53.283 53.050 -0.247 0.000 0.893 122 N CB 1.447 39.696 38.487 -0.397 0.000 1.032 122 N HN 0.256 nan 8.380 nan 0.000 0.513 123 T N -2.430 112.006 114.554 -0.197 0.000 2.864 123 T HA 0.288 4.637 4.350 -0.002 0.000 0.289 123 T C 0.765 175.432 174.700 -0.054 0.000 1.082 123 T CA -0.592 61.439 62.100 -0.115 0.000 1.009 123 T CB 1.636 70.433 68.868 -0.118 0.000 1.234 123 T HN -0.075 nan 8.240 nan 0.000 0.526 124 S N -0.354 115.336 115.700 -0.016 0.000 2.634 124 S HA 0.235 4.703 4.470 -0.002 0.000 0.221 124 S C 0.563 175.173 174.600 0.017 0.000 0.952 124 S CA -0.519 57.683 58.200 0.004 0.000 0.930 124 S CB -0.706 62.505 63.200 0.018 0.000 0.780 124 S HN 0.669 nan 8.310 nan 0.000 0.498 125 V N 2.605 122.528 119.914 0.016 0.000 2.557 125 V HA 0.131 4.249 4.120 -0.002 0.000 0.301 125 V C 0.359 176.463 176.094 0.017 0.000 1.026 125 V CA 0.579 62.897 62.300 0.030 0.000 1.137 125 V CB -0.095 31.750 31.823 0.036 0.000 0.917 125 V HN 0.493 nan 8.190 nan 0.000 0.484 134 W N 4.372 125.508 121.300 -0.273 0.000 2.349 134 W HA 0.743 5.402 4.660 -0.002 0.000 0.309 134 W C 0.069 176.525 176.519 -0.106 0.000 1.083 134 W CA -0.673 56.579 57.345 -0.156 0.000 1.224 134 W CB 1.818 31.160 29.460 -0.198 0.000 1.256 134 W HN 0.600 nan 8.180 nan 0.000 0.461 135 V N 0.886 120.823 119.914 0.038 0.000 2.960 135 V HA 0.748 4.867 4.120 -0.002 0.000 0.315 135 V C 0.249 176.029 176.094 -0.523 0.000 1.087 135 V CA -1.272 60.945 62.300 -0.139 0.000 0.982 135 V CB 1.260 33.026 31.823 -0.095 0.000 1.039 135 V HN 0.522 nan 8.190 nan 0.000 0.437 136 S N 1.909 117.150 115.700 -0.765 0.000 2.572 136 S HA 0.222 4.691 4.470 -0.002 0.000 0.279 136 S C -0.065 174.311 174.600 -0.372 0.000 1.341 136 S CA -0.205 57.423 58.200 -0.954 0.000 1.043 136 S CB -0.007 62.714 63.200 -0.799 0.000 0.887 136 S HN 1.063 nan 8.310 nan 0.000 0.516 137 N N 2.856 121.412 118.700 -0.239 0.000 2.511 137 N HA 0.399 5.137 4.740 -0.002 0.000 0.249 137 N C -2.597 172.947 175.510 0.057 0.000 0.971 137 N CA -1.874 51.149 53.050 -0.045 0.000 0.938 137 N CB 1.059 39.551 38.487 0.008 0.000 1.131 137 N HN 0.491 nan 8.380 nan 0.000 0.505 138 P HA 0.295 nan 4.420 nan 0.000 0.281 138 P C -0.960 176.311 177.300 -0.049 0.000 1.281 138 P CA -0.389 62.709 63.100 -0.003 0.000 0.811 138 P CB 1.975 33.659 31.700 -0.027 0.000 1.154 139 S N -1.316 114.366 115.700 -0.029 0.000 2.705 139 S HA 0.437 4.905 4.470 -0.002 0.000 0.280 139 S C -1.741 172.907 174.600 0.079 0.000 1.174 139 S CA -0.665 57.562 58.200 0.044 0.000 0.823 139 S CB 0.182 63.525 63.200 0.240 0.000 1.162 139 S HN 0.440 nan 8.310 nan 0.000 0.487 140 W N 4.114 125.358 121.300 -0.093 0.000 2.347 140 W HA 0.282 4.941 4.660 -0.002 0.000 0.333 140 W C -1.814 174.595 176.519 -0.183 0.000 1.383 140 W CA -1.446 55.760 57.345 -0.232 0.000 1.283 140 W CB 0.428 29.621 29.460 -0.445 0.000 1.253 140 W HN 0.493 nan 8.180 nan 0.000 0.563 141 P HA -0.218 nan 4.420 nan 0.000 0.222 141 P C 1.092 178.077 177.300 -0.524 0.000 1.147 141 P CA 1.562 64.452 63.100 -0.350 0.000 0.790 141 P CB 0.295 31.826 31.700 -0.281 0.000 0.780 142 N N -0.648 117.388 118.700 -1.107 0.000 2.457 142 N HA -0.112 4.627 4.740 -0.002 0.000 0.180 142 N C 1.634 176.808 175.510 -0.561 0.000 1.050 142 N CA 0.630 53.041 53.050 -1.065 0.000 0.906 142 N CB -0.715 36.695 38.487 -1.795 0.000 0.968 142 N HN 0.278 nan 8.380 nan 0.000 0.445 143 H N -0.296 118.627 119.070 -0.245 0.000 2.289 143 H HA -0.157 4.398 4.556 -0.002 0.000 0.296 143 H C 1.954 177.357 175.328 0.126 0.000 1.091 143 H CA 1.815 57.930 56.048 0.112 0.000 1.274 143 H CB 0.109 30.023 29.762 0.254 0.000 1.364 143 H HN 0.144 nan 8.280 nan 0.000 0.490 144 K N 0.589 121.085 120.400 0.160 0.000 2.032 144 K HA -0.145 4.173 4.320 -0.002 0.000 0.209 144 K C 2.369 178.992 176.600 0.039 0.000 1.048 144 K CA 1.719 58.067 56.287 0.101 0.000 0.927 144 K CB 0.000 32.509 32.500 0.015 0.000 0.712 144 K HN 0.079 nan 8.250 nan 0.000 0.441 145 S N 0.092 115.754 115.700 -0.063 0.000 2.359 145 S HA -0.145 4.323 4.470 -0.002 0.000 0.224 145 S C 1.951 176.491 174.600 -0.100 0.000 1.035 145 S CA 1.486 59.627 58.200 -0.097 0.000 1.018 145 S CB -0.354 62.747 63.200 -0.165 0.000 0.876 145 S HN 0.158 nan 8.310 nan 0.000 0.448 146 V N 1.121 120.940 119.914 -0.159 0.000 2.295 146 V HA -0.173 3.946 4.120 -0.002 0.000 0.246 146 V C 1.979 177.896 176.094 -0.295 0.000 1.049 146 V CA 1.803 63.947 62.300 -0.260 0.000 1.024 146 V CB -0.880 30.719 31.823 -0.373 0.000 0.648 146 V HN 0.401 nan 8.190 nan 0.000 0.447 147 F N 0.668 120.631 119.950 0.021 0.000 2.186 147 F HA -0.077 4.449 4.527 -0.002 0.000 0.299 147 F C 2.220 178.014 175.800 -0.010 0.000 1.090 147 F CA 1.593 59.600 58.000 0.011 0.000 1.307 147 F CB -1.017 37.983 39.000 0.001 0.000 1.019 147 F HN 0.184 nan 8.300 nan 0.000 0.489 148 N N -0.114 118.653 118.700 0.112 0.000 2.205 148 N HA -0.206 4.533 4.740 -0.002 0.000 0.186 148 N C 2.032 177.553 175.510 0.018 0.000 1.015 148 N CA 1.244 54.321 53.050 0.045 0.000 0.862 148 N CB -0.234 38.259 38.487 0.009 0.000 0.986 148 N HN 0.277 nan 8.380 nan 0.000 0.429 149 S N 0.723 116.420 115.700 -0.006 0.000 2.402 149 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 149 S C 1.778 176.379 174.600 0.003 0.000 1.030 149 S CA 1.101 59.291 58.200 -0.015 0.000 1.003 149 S CB -0.227 62.950 63.200 -0.038 0.000 0.813 149 S HN 0.325 nan 8.310 nan 0.000 0.477 150 A N 0.275 123.108 122.820 0.022 0.000 2.307 150 A HA 0.599 4.917 4.320 -0.002 0.000 0.218 150 A C 1.592 179.199 177.584 0.039 0.000 1.228 150 A CA 0.403 52.463 52.037 0.038 0.000 0.857 150 A CB -1.147 17.893 19.000 0.066 0.000 0.897 150 A HN 1.609 nan 8.150 nan 0.000 0.495 151 G N -0.927 107.892 108.800 0.031 0.000 2.147 151 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.244 151 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.244 151 G C 0.127 175.041 174.900 0.024 0.000 1.005 151 G CA 0.589 45.702 45.100 0.020 0.000 0.713 151 G HN 0.457 nan 8.290 nan 0.000 0.515 155 V N 4.883 124.692 119.914 -0.175 0.000 2.384 155 V HA 0.564 4.683 4.120 -0.002 0.000 0.287 155 V C 0.180 176.083 176.094 -0.318 0.000 1.020 155 V CA -0.581 61.580 62.300 -0.232 0.000 0.850 155 V CB 1.347 33.113 31.823 -0.095 0.000 0.987 155 V HN 0.548 nan 8.190 nan 0.000 0.436 156 R N 2.847 123.021 120.500 -0.542 0.000 2.828 156 R HA 0.659 4.998 4.340 -0.002 0.000 0.264 156 R C -0.720 175.393 176.300 -0.313 0.000 1.022 156 R CA -0.862 54.890 56.100 -0.580 0.000 1.021 156 R CB 2.237 31.819 30.300 -1.197 0.000 1.163 156 R HN 0.667 nan 8.270 nan 0.000 0.494 157 E N 1.073 121.203 120.200 -0.118 0.000 2.191 157 E HA 0.236 4.585 4.350 -0.002 0.000 0.274 157 E C -1.266 175.502 176.600 0.280 0.000 0.948 157 E CA -0.613 55.804 56.400 0.027 0.000 0.802 157 E CB 1.593 31.285 29.700 -0.013 0.000 1.137 157 E HN 0.404 nan 8.360 nan 0.000 0.397 158 Y N -0.214 120.204 120.300 0.197 0.000 2.446 158 Y HA 0.721 5.270 4.550 -0.002 0.000 0.338 158 Y C -0.236 175.742 175.900 0.129 0.000 1.055 158 Y CA -1.522 56.678 58.100 0.168 0.000 1.101 158 Y CB 0.764 39.271 38.460 0.078 0.000 1.221 158 Y HN 0.472 nan 8.280 nan 0.000 0.460 159 A N 2.555 125.540 122.820 0.274 0.000 2.498 159 A HA 0.283 4.601 4.320 -0.002 0.000 0.239 159 A C -0.675 177.091 177.584 0.302 0.000 1.068 159 A CA 0.392 52.550 52.037 0.203 0.000 0.766 159 A CB -0.233 18.849 19.000 0.135 0.000 1.003 159 A HN 1.072 nan 8.150 nan 0.000 0.497 160 Y N 0.828 121.174 120.300 0.076 0.000 3.032 160 Y HA 0.225 4.774 4.550 -0.002 0.000 0.232 160 Y C -0.410 175.558 175.900 0.113 0.000 1.099 160 Y CA 0.045 58.188 58.100 0.072 0.000 1.328 160 Y CB 0.255 38.667 38.460 -0.080 0.000 1.432 160 Y HN 0.646 nan 8.280 nan 0.000 0.433 161 Y N 2.935 123.288 120.300 0.089 0.000 2.320 161 Y HA 0.388 4.937 4.550 -0.002 0.000 0.334 161 Y C -0.682 175.223 175.900 0.007 0.000 1.055 161 Y CA -1.598 56.527 58.100 0.042 0.000 1.143 161 Y CB 0.750 39.322 38.460 0.187 0.000 1.193 161 Y HN 0.113 nan 8.280 nan 0.000 0.477 162 D N 4.874 125.022 120.400 -0.421 0.000 2.456 162 D HA 0.295 4.934 4.640 -0.002 0.000 0.219 162 D C 0.412 176.186 176.300 -0.877 0.000 1.126 162 D CA 0.168 53.890 54.000 -0.463 0.000 0.890 162 D CB 1.079 41.698 40.800 -0.301 0.000 1.025 162 D HN 0.751 nan 8.370 nan 0.000 0.511 163 A N 3.733 126.088 122.820 -0.776 0.000 2.016 163 A HA -0.092 4.226 4.320 -0.002 0.000 0.217 163 A C 1.882 178.980 177.584 -0.810 0.000 1.162 163 A CA 1.032 52.580 52.037 -0.815 0.000 0.662 163 A CB -0.300 18.553 19.000 -0.244 0.000 0.812 163 A HN 0.664 nan 8.150 nan 0.000 0.450 164 E N 0.379 120.245 120.200 -0.557 0.000 2.038 164 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 164 E C 1.227 177.470 176.600 -0.596 0.000 1.000 164 E CA 1.607 57.721 56.400 -0.476 0.000 0.803 164 E CB -0.143 29.390 29.700 -0.279 0.000 0.750 164 E HN 0.541 nan 8.360 nan 0.000 0.448 165 N N -0.268 118.120 118.700 -0.520 0.000 2.353 165 N HA -0.034 4.705 4.740 -0.002 0.000 0.185 165 N C -0.569 174.753 175.510 -0.313 0.000 1.098 165 N CA 0.486 53.328 53.050 -0.347 0.000 0.872 165 N CB 0.259 38.622 38.487 -0.206 0.000 0.970 165 N HN 0.274 nan 8.380 nan 0.000 0.467 166 H N -0.035 118.807 119.070 -0.380 0.000 2.692 166 H HA -0.133 4.421 4.556 -0.002 0.000 0.316 166 H C 0.222 175.527 175.328 -0.038 0.000 1.176 166 H CA 1.265 57.153 56.048 -0.268 0.000 1.142 166 H CB -2.203 27.410 29.762 -0.248 0.000 1.475 166 H HN 0.354 nan 8.280 nan 0.000 0.423 167 T N -3.108 111.372 114.554 -0.123 0.000 2.804 167 T HA 0.594 4.943 4.350 -0.002 0.000 0.290 167 T C 0.263 174.931 174.700 -0.053 0.000 1.099 167 T CA -1.176 60.921 62.100 -0.005 0.000 1.011 167 T CB 2.553 71.397 68.868 -0.040 0.000 1.291 167 T HN 0.167 nan 8.240 nan 0.000 0.523 168 L N 1.755 122.937 121.223 -0.068 0.000 2.418 168 L HA 0.282 4.620 4.340 -0.002 0.000 0.274 168 L C -0.055 176.747 176.870 -0.114 0.000 1.135 168 L CA -0.173 54.548 54.840 -0.198 0.000 0.870 168 L CB 0.359 42.271 42.059 -0.245 0.000 1.154 168 L HN 0.732 nan 8.230 nan 0.000 0.462 169 D N 4.367 124.695 120.400 -0.118 0.000 2.517 169 D HA -0.066 4.573 4.640 -0.002 0.000 0.220 169 D C 0.772 177.081 176.300 0.015 0.000 1.158 169 D CA 0.031 54.002 54.000 -0.048 0.000 0.992 169 D CB 0.281 41.047 40.800 -0.056 0.000 1.058 169 D HN 0.476 nan 8.370 nan 0.000 0.516 170 F N 2.191 122.076 119.950 -0.108 0.000 2.234 170 F HA -0.122 4.403 4.527 -0.002 0.000 0.299 170 F C 1.648 177.431 175.800 -0.030 0.000 1.087 170 F CA 1.048 59.001 58.000 -0.078 0.000 1.340 170 F CB 0.408 39.360 39.000 -0.080 0.000 1.031 170 F HN 0.241 nan 8.300 nan 0.000 0.500 171 D N 0.114 120.526 120.400 0.020 0.000 2.144 171 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 171 D C 2.350 178.601 176.300 -0.082 0.000 0.978 171 D CA 1.338 55.309 54.000 -0.050 0.000 0.833 171 D CB -0.474 40.329 40.800 0.005 0.000 0.961 171 D HN 0.361 nan 8.370 nan 0.000 0.470 172 A N 1.019 123.811 122.820 -0.046 0.000 1.968 172 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 172 A C 2.056 179.628 177.584 -0.019 0.000 1.169 172 A CA 0.565 52.589 52.037 -0.021 0.000 0.638 172 A CB -0.435 18.567 19.000 0.004 0.000 0.812 172 A HN 0.180 nan 8.150 nan 0.000 0.446 173 L N 0.485 121.675 121.223 -0.055 0.000 1.970 173 L HA -0.156 4.182 4.340 -0.002 0.000 0.212 173 L C 2.152 178.933 176.870 -0.148 0.000 1.071 173 L CA 1.871 56.688 54.840 -0.038 0.000 0.751 173 L CB -0.862 41.145 42.059 -0.087 0.000 0.889 173 L HN 0.345 nan 8.230 nan 0.000 0.432 174 I N 0.274 120.657 120.570 -0.312 0.000 2.151 174 I HA -0.356 3.812 4.170 -0.002 0.000 0.243 174 I C 2.354 178.400 176.117 -0.119 0.000 1.080 174 I CA 1.860 63.012 61.300 -0.247 0.000 1.339 174 I CB -1.615 36.189 38.000 -0.327 0.000 1.039 174 I HN 0.476 nan 8.210 nan 0.000 0.409 175 N N 0.775 119.419 118.700 -0.092 0.000 2.069 175 N HA -0.192 4.547 4.740 -0.002 0.000 0.191 175 N C 1.923 177.412 175.510 -0.035 0.000 1.031 175 N CA 1.878 54.901 53.050 -0.046 0.000 0.852 175 N CB -0.126 38.346 38.487 -0.024 0.000 1.018 175 N HN 0.426 nan 8.380 nan 0.000 0.423 176 S N 0.800 116.488 115.700 -0.020 0.000 2.447 176 S HA -0.008 4.460 4.470 -0.002 0.000 0.233 176 S C 1.650 176.189 174.600 -0.102 0.000 1.006 176 S CA 0.641 58.853 58.200 0.019 0.000 0.957 176 S CB -0.301 62.969 63.200 0.117 0.000 0.773 176 S HN 0.243 nan 8.310 nan 0.000 0.507 177 L N 1.730 122.828 121.223 -0.208 0.000 2.611 177 L HA 0.211 4.550 4.340 -0.002 0.000 0.229 177 L C 2.451 179.176 176.870 -0.241 0.000 1.137 177 L CA -0.033 54.530 54.840 -0.462 0.000 0.901 177 L CB -0.572 41.172 42.059 -0.524 0.000 1.098 177 L HN 0.432 nan 8.230 nan 0.000 0.456 178 N N 0.897 119.529 118.700 -0.113 0.000 2.137 178 N HA -0.244 4.495 4.740 -0.002 0.000 0.190 178 N C 1.404 176.887 175.510 -0.045 0.000 1.017 178 N CA 1.469 54.498 53.050 -0.035 0.000 0.859 178 N CB 0.329 38.805 38.487 -0.018 0.000 1.002 178 N HN 0.288 nan 8.380 nan 0.000 0.428 179 E N 0.312 120.442 120.200 -0.117 0.000 2.481 179 E HA 0.203 4.551 4.350 -0.002 0.000 0.195 179 E C -0.168 176.381 176.600 -0.084 0.000 1.047 179 E CA -0.112 56.273 56.400 -0.026 0.000 0.867 179 E CB 0.022 29.803 29.700 0.135 0.000 0.858 179 E HN 0.355 nan 8.360 nan 0.000 0.513 180 A N 1.156 123.661 122.820 -0.526 0.000 2.492 180 A HA 0.123 4.442 4.320 -0.002 0.000 0.254 180 A C 0.094 177.716 177.584 0.063 0.000 1.091 180 A CA -0.012 51.644 52.037 -0.635 0.000 0.768 180 A CB 0.078 18.101 19.000 -1.628 0.000 1.028 180 A HN 0.097 nan 8.150 nan 0.000 0.498 181 Q N 1.051 120.967 119.800 0.194 0.000 2.193 181 Q HA 0.558 4.897 4.340 -0.002 0.000 0.246 181 Q C 0.342 176.522 176.000 0.300 0.000 0.959 181 Q CA -0.577 55.365 55.803 0.233 0.000 0.904 181 Q CB 1.480 30.333 28.738 0.190 0.000 1.238 181 Q HN 0.927 nan 8.270 nan 0.000 0.469 182 A N 0.561 123.516 122.820 0.224 0.000 2.566 182 A HA 0.333 4.651 4.320 -0.002 0.000 0.245 182 A C 1.122 178.823 177.584 0.195 0.000 1.056 182 A CA 1.027 53.184 52.037 0.199 0.000 0.757 182 A CB -1.008 18.060 19.000 0.113 0.000 0.979 182 A HN 0.992 nan 8.150 nan 0.000 0.508 183 G N 2.321 111.254 108.800 0.221 0.000 2.175 183 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.244 183 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.244 183 G C -0.089 174.917 174.900 0.177 0.000 0.982 183 G CA 0.298 45.504 45.100 0.178 0.000 0.641 183 G HN 0.825 nan 8.290 nan 0.000 0.527 184 D N 0.140 120.671 120.400 0.218 0.000 2.339 184 D HA 0.501 5.139 4.640 -0.002 0.000 0.245 184 D C 0.705 177.097 176.300 0.154 0.000 1.115 184 D CA -0.171 53.946 54.000 0.195 0.000 0.917 184 D CB 1.758 42.734 40.800 0.294 0.000 1.192 184 D HN 0.127 nan 8.370 nan 0.000 0.428 185 V N 1.833 121.802 119.914 0.091 0.000 2.607 185 V HA 0.283 4.402 4.120 -0.002 0.000 0.289 185 V C 0.206 176.270 176.094 -0.050 0.000 1.053 185 V CA -0.520 61.794 62.300 0.022 0.000 0.996 185 V CB 1.710 33.488 31.823 -0.075 0.000 0.995 185 V HN 0.221 nan 8.190 nan 0.000 0.476 186 V N 5.979 125.806 119.914 -0.146 0.000 2.487 186 V HA 0.441 4.560 4.120 -0.002 0.000 0.298 186 V C -0.315 175.469 176.094 -0.516 0.000 1.028 186 V CA -0.549 61.508 62.300 -0.405 0.000 0.860 186 V CB 1.759 33.133 31.823 -0.749 0.000 0.991 186 V HN 0.707 nan 8.190 nan 0.000 0.427 187 L N 5.506 126.423 121.223 -0.509 0.000 2.275 187 L HA 0.656 4.995 4.340 -0.002 0.000 0.288 187 L C -1.296 175.237 176.870 -0.562 0.000 1.046 187 L CA -0.064 54.507 54.840 -0.448 0.000 0.805 187 L CB 0.691 42.532 42.059 -0.363 0.000 1.193 187 L HN 0.512 nan 8.230 nan 0.000 0.426 188 F N 2.662 122.439 119.950 -0.288 0.000 2.508 188 F HA 0.431 4.956 4.527 -0.002 0.000 0.325 188 F C 0.252 176.044 175.800 -0.013 0.000 1.090 188 F CA -0.680 57.207 58.000 -0.189 0.000 0.945 188 F CB 1.266 39.844 39.000 -0.704 0.000 1.156 188 F HN 0.396 nan 8.300 nan 0.000 0.463 189 H N 1.455 120.702 119.070 0.295 0.000 2.620 189 H HA 0.137 4.692 4.556 -0.002 0.000 0.313 189 H C 0.943 176.572 175.328 0.503 0.000 1.075 189 H CA -0.001 56.256 56.048 0.349 0.000 1.397 189 H CB 1.572 31.526 29.762 0.320 0.000 1.446 189 H HN 0.982 nan 8.280 nan 0.000 0.493 190 G N 2.756 111.862 108.800 0.510 0.000 2.418 190 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.217 190 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.217 190 G C 0.572 175.744 174.900 0.453 0.000 1.158 190 G CA 1.147 46.373 45.100 0.210 0.000 0.771 190 G HN 0.785 nan 8.290 nan 0.000 0.545 191 C N -5.045 114.646 119.300 0.652 0.000 3.275 191 C HA 0.494 4.953 4.460 -0.002 0.000 0.340 191 C C 0.426 175.739 174.990 0.538 0.000 1.366 191 C CA -0.914 58.466 59.018 0.603 0.000 1.227 191 C CB 0.676 28.759 27.740 0.572 0.000 1.512 191 C HN 0.925 nan 8.230 nan 0.000 0.461 192 C N 2.235 121.776 119.300 0.402 0.000 3.727 192 C HA -0.129 4.330 4.460 -0.002 0.000 0.293 192 C C 0.644 175.794 174.990 0.266 0.000 1.339 192 C CA 1.166 60.332 59.018 0.246 0.000 2.150 192 C CB -3.409 24.363 27.740 0.054 0.000 1.383 192 C HN 1.256 nan 8.230 nan 0.000 0.614 193 H N 1.764 120.975 119.070 0.235 0.000 3.223 193 H HA -0.037 4.518 4.556 -0.002 0.000 0.287 193 H C 0.569 175.917 175.328 0.034 0.000 0.910 193 H CA 1.385 57.488 56.048 0.093 0.000 1.406 193 H CB 0.468 30.203 29.762 -0.045 0.000 1.377 193 H HN 0.708 nan 8.280 nan 0.000 0.556 194 N N 7.146 125.665 118.700 -0.301 0.000 2.437 194 N HA 0.146 4.884 4.740 -0.002 0.000 0.259 194 N C -2.166 173.055 175.510 -0.482 0.000 0.983 194 N CA -2.240 50.673 53.050 -0.229 0.000 0.937 194 N CB 1.458 39.954 38.487 0.015 0.000 1.122 194 N HN 0.400 nan 8.380 nan 0.000 0.499 195 P HA 0.130 nan 4.420 nan 0.000 0.282 195 P C 0.747 177.756 177.300 -0.484 0.000 1.327 195 P CA 0.226 63.011 63.100 -0.525 0.000 0.949 195 P CB 0.256 31.535 31.700 -0.701 0.000 1.445 196 T N -4.203 110.133 114.554 -0.363 0.000 3.023 196 T HA 0.131 4.480 4.350 -0.002 0.000 0.266 196 T C 1.740 176.474 174.700 0.056 0.000 1.093 196 T CA 1.233 63.124 62.100 -0.348 0.000 1.129 196 T CB -1.357 67.196 68.868 -0.524 0.000 0.899 196 T HN 0.173 nan 8.240 nan 0.000 0.491 197 G N 1.360 110.253 108.800 0.155 0.000 2.175 197 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.265 197 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.265 197 G C 0.023 175.067 174.900 0.239 0.000 0.979 197 G CA 0.270 45.492 45.100 0.203 0.000 0.663 197 G HN 0.604 nan 8.290 nan 0.000 0.533 198 I N 1.399 122.121 120.570 0.253 0.000 2.321 198 I HA 0.438 4.607 4.170 -0.002 0.000 0.291 198 I C -0.492 175.778 176.117 0.255 0.000 0.998 198 I CA -0.991 60.452 61.300 0.238 0.000 1.227 198 I CB 1.323 39.464 38.000 0.236 0.000 1.368 198 I HN -0.066 nan 8.210 nan 0.000 0.466 199 D N 7.531 128.063 120.400 0.219 0.000 2.228 199 D HA 0.464 5.103 4.640 -0.002 0.000 0.247 199 D C -2.346 173.958 176.300 0.008 0.000 0.995 199 D CA -1.361 52.773 54.000 0.224 0.000 0.903 199 D CB 1.516 42.518 40.800 0.336 0.000 1.205 199 D HN 0.170 nan 8.370 nan 0.000 0.459 200 P HA 0.045 nan 4.420 nan 0.000 0.267 200 P C 0.142 177.264 177.300 -0.297 0.000 1.200 200 P CA -0.060 62.732 63.100 -0.513 0.000 0.772 200 P CB 0.253 31.166 31.700 -1.310 0.000 0.855 201 T N 0.094 114.523 114.554 -0.208 0.000 2.748 201 T HA 0.022 4.370 4.350 -0.002 0.000 0.304 201 T C 1.156 175.892 174.700 0.060 0.000 1.041 201 T CA -0.513 61.561 62.100 -0.043 0.000 1.033 201 T CB 0.191 69.010 68.868 -0.082 0.000 0.995 201 T HN 0.212 nan 8.240 nan 0.000 0.536 202 L N 0.619 121.956 121.223 0.189 0.000 2.083 202 L HA -0.035 4.304 4.340 -0.002 0.000 0.209 202 L C 2.646 179.625 176.870 0.182 0.000 1.083 202 L CA 1.750 56.758 54.840 0.281 0.000 0.752 202 L CB -0.902 41.273 42.059 0.192 0.000 0.899 202 L HN 0.818 nan 8.230 nan 0.000 0.433 203 E N -0.867 119.368 120.200 0.057 0.000 2.077 203 E HA -0.269 4.080 4.350 -0.002 0.000 0.193 203 E C 2.133 178.713 176.600 -0.034 0.000 0.989 203 E CA 1.473 57.877 56.400 0.007 0.000 0.800 203 E CB -0.229 29.444 29.700 -0.044 0.000 0.746 203 E HN 0.681 nan 8.360 nan 0.000 0.452 204 Q N -0.050 119.645 119.800 -0.175 0.000 2.084 204 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 204 Q C 1.904 177.921 176.000 0.028 0.000 0.978 204 Q CA 1.378 56.977 55.803 -0.339 0.000 0.844 204 Q CB -0.206 28.088 28.738 -0.740 0.000 0.898 204 Q HN 0.406 nan 8.270 nan 0.000 0.426 205 W N 1.209 122.576 121.300 0.111 0.000 2.335 205 W HA -0.232 4.427 4.660 -0.002 0.000 0.311 205 W C 2.368 178.969 176.519 0.138 0.000 1.213 205 W CA 0.917 58.390 57.345 0.213 0.000 1.274 205 W CB 0.007 29.594 29.460 0.212 0.000 1.148 205 W HN 0.235 nan 8.180 nan 0.000 0.498 206 Q N -0.781 119.194 119.800 0.291 0.000 2.119 206 Q HA -0.158 4.180 4.340 -0.002 0.000 0.201 206 Q C 2.018 178.057 176.000 0.065 0.000 0.972 206 Q CA 2.014 57.888 55.803 0.119 0.000 0.847 206 Q CB -0.655 28.130 28.738 0.077 0.000 0.903 206 Q HN 0.199 nan 8.270 nan 0.000 0.433 207 T N 1.388 116.015 114.554 0.122 0.000 2.746 207 T HA -0.111 4.237 4.350 -0.002 0.000 0.267 207 T C 1.823 176.617 174.700 0.157 0.000 1.039 207 T CA 0.926 63.116 62.100 0.150 0.000 1.142 207 T CB -0.166 68.870 68.868 0.280 0.000 0.866 207 T HN 0.174 nan 8.240 nan 0.000 0.444 208 L N 0.548 121.927 121.223 0.259 0.000 2.093 208 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 208 L C 3.007 179.879 176.870 0.004 0.000 1.085 208 L CA 0.969 55.985 54.840 0.294 0.000 0.755 208 L CB -0.601 41.761 42.059 0.505 0.000 0.904 208 L HN 0.240 nan 8.230 nan 0.000 0.435 209 A N -0.218 122.373 122.820 -0.383 0.000 1.902 209 A HA -0.283 4.035 4.320 -0.002 0.000 0.217 209 A C 2.198 179.530 177.584 -0.420 0.000 1.181 209 A CA 1.936 53.401 52.037 -0.953 0.000 0.623 209 A CB -0.487 18.063 19.000 -0.751 0.000 0.818 209 A HN 0.417 nan 8.150 nan 0.000 0.443 210 Q N -0.567 119.085 119.800 -0.247 0.000 2.046 210 Q HA -0.110 4.228 4.340 -0.002 0.000 0.200 210 Q C 1.847 177.707 176.000 -0.234 0.000 0.975 210 Q CA 1.785 57.463 55.803 -0.208 0.000 0.836 210 Q CB -0.547 28.116 28.738 -0.126 0.000 0.896 210 Q HN 0.463 nan 8.270 nan 0.000 0.428 211 L N 0.122 121.218 121.223 -0.211 0.000 2.017 211 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 211 L C 2.381 178.865 176.870 -0.644 0.000 1.073 211 L CA 2.365 57.005 54.840 -0.333 0.000 0.745 211 L CB -1.330 40.591 42.059 -0.230 0.000 0.894 211 L HN 0.376 nan 8.230 nan 0.000 0.432 212 S N -1.336 114.053 115.700 -0.517 0.000 2.365 212 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 212 S C 1.998 176.431 174.600 -0.277 0.000 1.039 212 S CA 1.804 59.750 58.200 -0.424 0.000 1.033 212 S CB -0.492 63.013 63.200 0.508 0.000 0.887 212 S HN 0.321 nan 8.310 nan 0.000 0.447 213 V N 1.752 121.493 119.914 -0.288 0.000 2.295 213 V HA -0.156 3.962 4.120 -0.002 0.000 0.246 213 V C 2.462 178.393 176.094 -0.271 0.000 1.049 213 V CA 2.257 64.348 62.300 -0.348 0.000 1.024 213 V CB -0.842 30.710 31.823 -0.452 0.000 0.648 213 V HN 0.563 nan 8.190 nan 0.000 0.447 214 E N -0.211 119.812 120.200 -0.296 0.000 2.118 214 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 214 E C 2.031 178.471 176.600 -0.268 0.000 0.992 214 E CA 0.950 57.202 56.400 -0.246 0.000 0.804 214 E CB -0.086 29.478 29.700 -0.228 0.000 0.741 214 E HN 0.421 nan 8.360 nan 0.000 0.458 215 K N -0.783 119.347 120.400 -0.451 0.000 2.379 215 K HA 0.076 4.394 4.320 -0.002 0.000 0.194 215 K C 1.032 177.465 176.600 -0.279 0.000 1.031 215 K CA 0.725 56.737 56.287 -0.457 0.000 1.037 215 K CB 1.077 33.055 32.500 -0.870 0.000 0.824 215 K HN 0.265 nan 8.250 nan 0.000 0.516 216 G N 1.704 110.379 108.800 -0.209 0.000 2.160 216 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.244 216 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.244 216 G C -0.270 174.762 174.900 0.220 0.000 1.022 216 G CA -0.167 44.947 45.100 0.024 0.000 0.741 216 G HN 0.072 nan 8.290 nan 0.000 0.508 217 W N -1.031 120.361 121.300 0.153 0.000 2.126 217 W HA 0.635 5.293 4.660 -0.002 0.000 0.346 217 W C 0.413 177.057 176.519 0.209 0.000 1.279 217 W CA -1.359 56.083 57.345 0.162 0.000 1.259 217 W CB 0.217 29.777 29.460 0.165 0.000 1.133 217 W HN 0.198 nan 8.180 nan 0.000 0.592 218 L N 4.914 126.381 121.223 0.407 0.000 2.277 218 L HA 0.461 4.799 4.340 -0.002 0.000 0.284 218 L C -2.410 174.624 176.870 0.273 0.000 1.028 218 L CA -2.409 52.610 54.840 0.299 0.000 0.835 218 L CB 0.476 42.671 42.059 0.227 0.000 1.215 218 L HN -0.017 nan 8.230 nan 0.000 0.425 219 P HA 0.215 nan 4.420 nan 0.000 0.276 219 P C -1.390 176.053 177.300 0.238 0.000 1.230 219 P CA -0.313 62.966 63.100 0.299 0.000 0.776 219 P CB 0.904 32.806 31.700 0.337 0.000 0.888 220 L N 5.179 126.484 121.223 0.135 0.000 2.343 220 L HA 0.520 4.859 4.340 -0.002 0.000 0.278 220 L C -1.578 175.335 176.870 0.072 0.000 0.996 220 L CA -0.820 54.107 54.840 0.145 0.000 0.831 220 L CB -0.012 42.090 42.059 0.071 0.000 1.232 220 L HN 0.149 nan 8.230 nan 0.000 0.413 221 F N 3.491 123.479 119.950 0.063 0.000 2.411 221 F HA 0.334 4.859 4.527 -0.002 0.000 0.350 221 F C 0.580 176.417 175.800 0.061 0.000 1.114 221 F CA -0.273 57.746 58.000 0.032 0.000 1.135 221 F CB 1.065 39.995 39.000 -0.117 0.000 1.120 221 F HN 0.443 nan 8.300 nan 0.000 0.495 222 D N 4.058 124.555 120.400 0.161 0.000 2.317 222 D HA 0.133 4.771 4.640 -0.002 0.000 0.234 222 D C -1.327 175.126 176.300 0.256 0.000 1.112 222 D CA -0.142 53.947 54.000 0.147 0.000 0.840 222 D CB 0.473 41.298 40.800 0.043 0.000 1.078 222 D HN 0.205 nan 8.370 nan 0.000 0.486 223 F N 3.737 123.707 119.950 0.033 0.000 2.449 223 F HA 0.465 4.991 4.527 -0.002 0.000 0.344 223 F C 0.469 176.207 175.800 -0.104 0.000 1.180 223 F CA -1.355 56.660 58.000 0.024 0.000 1.209 223 F CB 0.634 39.631 39.000 -0.004 0.000 1.440 223 F HN 0.467 nan 8.300 nan 0.000 0.526 224 A N 2.637 125.424 122.820 -0.055 0.000 2.195 224 A HA 0.088 4.407 4.320 -0.002 0.000 0.210 224 A C 0.079 177.274 177.584 -0.648 0.000 1.165 224 A CA 0.625 52.380 52.037 -0.469 0.000 0.806 224 A CB -0.311 18.248 19.000 -0.734 0.000 0.847 224 A HN 0.510 nan 8.150 nan 0.000 0.482 225 Y N -0.254 120.045 120.300 -0.000 0.000 2.698 225 Y HA 0.295 4.843 4.550 -0.002 0.000 0.261 225 Y C 0.511 176.473 175.900 0.103 0.000 1.104 225 Y CA -0.872 57.311 58.100 0.138 0.000 1.145 225 Y CB -0.119 38.439 38.460 0.163 0.000 1.191 225 Y HN 0.351 nan 8.280 nan 0.000 0.564 226 Q N 0.842 120.497 119.800 -0.242 0.000 2.247 226 Q HA 0.328 4.667 4.340 -0.002 0.000 0.288 226 Q C 1.189 177.103 176.000 -0.143 0.000 1.079 226 Q CA 1.587 57.140 55.803 -0.416 0.000 0.932 226 Q CB 0.264 28.425 28.738 -0.962 0.000 1.133 226 Q HN 0.802 nan 8.270 nan 0.000 0.377 227 G N 3.300 112.045 108.800 -0.092 0.000 2.238 227 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 227 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 227 G C 0.246 174.969 174.900 -0.296 0.000 0.996 227 G CA 0.101 45.052 45.100 -0.248 0.000 0.632 227 G HN 0.664 nan 8.290 nan 0.000 0.503 228 F N 1.552 121.511 119.950 0.016 0.000 2.776 228 F HA 0.553 5.079 4.527 -0.002 0.000 0.300 228 F C 2.524 178.345 175.800 0.035 0.000 1.116 228 F CA 1.178 59.189 58.000 0.017 0.000 1.375 228 F CB 0.272 39.302 39.000 0.051 0.000 1.109 228 F HN 0.382 nan 8.300 nan 0.000 0.585 229 A N 0.568 123.518 122.820 0.217 0.000 1.878 229 A HA 0.120 4.439 4.320 -0.002 0.000 0.215 229 A C 2.002 179.657 177.584 0.117 0.000 1.310 229 A CA 0.926 53.074 52.037 0.185 0.000 0.612 229 A CB -0.134 19.005 19.000 0.232 0.000 0.989 229 A HN 0.245 nan 8.150 nan 0.000 0.472 230 R N -2.385 118.172 120.500 0.094 0.000 2.320 230 R HA 0.435 4.774 4.340 -0.002 0.000 0.193 230 R C 0.656 176.953 176.300 -0.005 0.000 0.885 230 R CA 0.701 56.831 56.100 0.050 0.000 1.085 230 R CB 0.984 31.327 30.300 0.072 0.000 1.253 230 R HN 0.664 nan 8.270 nan 0.000 0.636 234 E N 1.589 121.801 120.200 0.021 0.000 2.072 234 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 234 E C 1.709 178.344 176.600 0.059 0.000 0.982 234 E CA 1.528 57.953 56.400 0.041 0.000 0.803 234 E CB 0.002 29.716 29.700 0.023 0.000 0.755 234 E HN 0.572 nan 8.360 nan 0.000 0.453 235 E N 1.185 121.419 120.200 0.056 0.000 2.110 235 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 235 E C 1.207 177.879 176.600 0.121 0.000 0.988 235 E CA 0.989 57.435 56.400 0.076 0.000 0.804 235 E CB -0.385 29.356 29.700 0.069 0.000 0.745 235 E HN 0.130 nan 8.360 nan 0.000 0.458 236 D N 1.470 121.967 120.400 0.161 0.000 2.263 236 D HA -0.025 4.614 4.640 -0.002 0.000 0.208 236 D C 1.474 177.958 176.300 0.306 0.000 0.971 236 D CA 1.467 55.633 54.000 0.275 0.000 0.867 236 D CB -0.089 40.898 40.800 0.312 0.000 0.929 236 D HN 0.344 nan 8.370 nan 0.000 0.492 237 A N 0.121 123.075 122.820 0.223 0.000 2.275 237 A HA 0.051 4.370 4.320 -0.002 0.000 0.212 237 A C 1.742 179.235 177.584 -0.152 0.000 1.201 237 A CA -0.008 52.049 52.037 0.033 0.000 0.843 237 A CB -0.128 18.955 19.000 0.139 0.000 0.873 237 A HN 0.071 nan 8.150 nan 0.000 0.492 238 E N 0.077 120.226 120.200 -0.085 0.000 2.085 238 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 238 E C 2.122 178.565 176.600 -0.261 0.000 0.994 238 E CA 1.108 57.451 56.400 -0.096 0.000 0.801 238 E CB -0.245 29.465 29.700 0.017 0.000 0.743 238 E HN 0.611 nan 8.360 nan 0.000 0.453 239 G N 1.621 110.064 108.800 -0.595 0.000 2.433 239 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 239 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 239 G C 1.542 175.901 174.900 -0.901 0.000 1.186 239 G CA 0.435 44.736 45.100 -1.331 0.000 0.779 239 G HN 0.167 nan 8.290 nan 0.000 0.543 240 L N -0.227 120.381 121.223 -1.025 0.000 2.012 240 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 240 L C 3.142 179.704 176.870 -0.515 0.000 1.073 240 L CA 1.616 55.739 54.840 -1.195 0.000 0.748 240 L CB -0.174 41.225 42.059 -1.100 0.000 0.891 240 L HN 0.159 nan 8.230 nan 0.000 0.431 241 R N -0.459 119.866 120.500 -0.292 0.000 2.115 241 R HA -0.078 4.261 4.340 -0.002 0.000 0.230 241 R C 2.312 178.584 176.300 -0.046 0.000 1.111 241 R CA 1.275 57.325 56.100 -0.084 0.000 0.976 241 R CB -0.468 29.812 30.300 -0.033 0.000 0.870 241 R HN 0.504 nan 8.270 nan 0.000 0.445 242 A N -0.083 122.705 122.820 -0.054 0.000 1.902 242 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 242 A C 1.831 179.447 177.584 0.053 0.000 1.181 242 A CA 1.223 53.270 52.037 0.017 0.000 0.623 242 A CB -0.606 18.434 19.000 0.068 0.000 0.818 242 A HN 0.249 nan 8.150 nan 0.000 0.443 243 F N 0.091 119.999 119.950 -0.071 0.000 2.146 243 F HA -0.061 4.465 4.527 -0.002 0.000 0.298 243 F C 2.747 178.608 175.800 0.102 0.000 1.096 243 F CA 1.059 59.107 58.000 0.080 0.000 1.275 243 F CB -0.407 38.594 39.000 0.002 0.000 1.008 243 F HN 0.254 nan 8.300 nan 0.000 0.480 244 A N -0.399 122.496 122.820 0.126 0.000 2.015 244 A HA 0.037 4.356 4.320 -0.002 0.000 0.219 244 A C 2.293 179.882 177.584 0.009 0.000 1.163 244 A CA 1.313 53.376 52.037 0.043 0.000 0.646 244 A CB -1.129 17.850 19.000 -0.035 0.000 0.806 244 A HN 0.273 nan 8.150 nan 0.000 0.448 245 A N -1.325 121.498 122.820 0.006 0.000 2.119 245 A HA 0.081 4.399 4.320 -0.002 0.000 0.217 245 A C 2.015 179.579 177.584 -0.033 0.000 1.153 245 A CA 1.460 53.482 52.037 -0.023 0.000 0.692 245 A CB -0.294 18.691 19.000 -0.025 0.000 0.799 245 A HN 0.470 nan 8.150 nan 0.000 0.458 246 M N -1.644 117.946 119.600 -0.017 0.000 2.449 246 M HA 0.185 4.664 4.480 -0.002 0.000 0.262 246 M C -0.123 176.068 176.300 -0.183 0.000 1.152 246 M CA 0.392 55.620 55.300 -0.120 0.000 1.104 246 M CB 0.131 32.611 32.600 -0.201 0.000 1.416 246 M HN 0.314 nan 8.290 nan 0.000 0.519 247 H N 0.636 119.702 119.070 -0.007 0.000 2.492 247 H HA 0.297 4.852 4.556 -0.002 0.000 0.345 247 H C 0.266 175.609 175.328 0.025 0.000 1.136 247 H CA -0.167 55.903 56.048 0.038 0.000 1.202 247 H CB 2.106 31.948 29.762 0.133 0.000 1.524 247 H HN 0.021 nan 8.280 nan 0.000 0.506 248 K N 1.244 121.726 120.400 0.137 0.000 2.103 248 K HA -0.010 4.308 4.320 -0.002 0.000 0.204 248 K C -0.056 176.617 176.600 0.123 0.000 1.052 248 K CA 1.048 57.391 56.287 0.093 0.000 0.945 248 K CB 0.403 32.946 32.500 0.072 0.000 0.722 248 K HN 0.572 nan 8.250 nan 0.000 0.443 249 E N 0.501 120.817 120.200 0.193 0.000 2.272 249 E HA 0.415 4.763 4.350 -0.002 0.000 0.269 249 E C -1.286 175.435 176.600 0.202 0.000 0.877 249 E CA -0.666 55.844 56.400 0.183 0.000 0.755 249 E CB 1.889 31.703 29.700 0.190 0.000 1.192 249 E HN -0.015 nan 8.360 nan 0.000 0.422 250 L N -0.748 120.582 121.223 0.178 0.000 2.838 250 L HA 0.668 5.006 4.340 -0.002 0.000 0.266 250 L C -1.559 175.436 176.870 0.208 0.000 1.040 250 L CA -0.852 54.106 54.840 0.197 0.000 0.906 250 L CB 1.200 43.372 42.059 0.187 0.000 1.501 250 L HN 0.489 nan 8.230 nan 0.000 0.407 251 I N 0.853 121.564 120.570 0.236 0.000 2.608 251 I HA 0.734 4.902 4.170 -0.002 0.000 0.295 251 I C -1.086 175.179 176.117 0.247 0.000 1.049 251 I CA -1.138 60.300 61.300 0.229 0.000 1.063 251 I CB 2.360 40.505 38.000 0.240 0.000 1.248 251 I HN 0.404 nan 8.210 nan 0.000 0.424 252 V N 4.325 124.366 119.914 0.212 0.000 2.531 252 V HA 0.650 4.769 4.120 -0.002 0.000 0.301 252 V C -0.086 176.108 176.094 0.166 0.000 1.034 252 V CA -0.625 61.790 62.300 0.192 0.000 0.865 252 V CB 1.674 33.561 31.823 0.107 0.000 0.995 252 V HN 0.807 nan 8.190 nan 0.000 0.424 253 A N 3.761 126.687 122.820 0.177 0.000 2.267 253 A HA 0.813 5.132 4.320 -0.002 0.000 0.315 253 A C 0.185 177.828 177.584 0.098 0.000 1.297 253 A CA -0.328 51.792 52.037 0.139 0.000 0.865 253 A CB 0.698 19.794 19.000 0.161 0.000 1.165 253 A HN 1.018 nan 8.150 nan 0.000 0.513 254 S N 1.371 117.089 115.700 0.030 0.000 2.607 254 S HA 0.856 5.324 4.470 -0.002 0.000 0.303 254 S C -0.214 174.266 174.600 -0.200 0.000 1.086 254 S CA -0.550 57.598 58.200 -0.086 0.000 0.995 254 S CB 1.810 64.918 63.200 -0.153 0.000 1.084 254 S HN 1.132 nan 8.310 nan 0.000 0.507 255 S N 0.056 115.548 115.700 -0.347 0.000 2.536 255 S HA 0.581 5.050 4.470 -0.002 0.000 0.287 255 S C -1.316 173.014 174.600 -0.450 0.000 1.101 255 S CA -0.611 57.403 58.200 -0.310 0.000 0.950 255 S CB 0.745 63.789 63.200 -0.260 0.000 1.056 255 S HN 0.684 nan 8.310 nan 0.000 0.481 256 Y N 1.974 122.245 120.300 -0.048 0.000 2.485 256 Y HA 0.378 4.926 4.550 -0.003 0.000 0.260 256 Y C 1.526 177.415 175.900 -0.019 0.000 1.173 256 Y CA -0.292 57.809 58.100 0.002 0.000 1.252 256 Y CB 0.104 38.492 38.460 -0.120 0.000 1.123 256 Y HN 0.465 nan 8.280 nan 0.000 0.524 260 F N 1.992 122.057 119.950 0.192 0.000 2.682 260 F HA 0.592 5.118 4.527 -0.002 0.000 0.308 260 F C 1.183 176.976 175.800 -0.012 0.000 1.093 260 F CA 0.428 58.498 58.000 0.117 0.000 1.244 260 F CB 1.009 39.972 39.000 -0.062 0.000 1.052 260 F HN 0.211 nan 8.300 nan 0.000 0.573 261 A N 0.980 123.788 122.820 -0.020 0.000 2.640 261 A HA -0.243 4.075 4.320 -0.002 0.000 0.300 261 A C 0.581 178.008 177.584 -0.261 0.000 1.499 261 A CA 0.789 52.661 52.037 -0.275 0.000 0.759 261 A CB -2.032 17.031 19.000 0.105 0.000 1.048 261 A HN 0.480 nan 8.150 nan 0.000 0.450 262 L N -1.048 119.967 121.223 -0.346 0.000 3.110 262 L HA 0.191 4.530 4.340 -0.002 0.000 0.266 262 L C 1.492 178.322 176.870 -0.067 0.000 1.257 262 L CA -0.345 54.441 54.840 -0.090 0.000 1.038 262 L CB -0.081 41.964 42.059 -0.023 0.000 1.395 262 L HN 0.658 nan 8.230 nan 0.000 0.566 263 Y N 0.628 120.982 120.300 0.091 0.000 2.029 263 Y HA -0.396 4.153 4.550 -0.002 0.000 0.269 263 Y C 2.435 178.359 175.900 0.040 0.000 1.201 263 Y CA 2.044 60.179 58.100 0.058 0.000 1.115 263 Y CB -0.769 37.724 38.460 0.055 0.000 0.945 263 Y HN 0.527 nan 8.280 nan 0.000 0.497 264 N N -0.231 118.602 118.700 0.222 0.000 2.461 264 N HA -0.096 4.643 4.740 -0.002 0.000 0.188 264 N C 0.766 176.320 175.510 0.072 0.000 1.134 264 N CA 0.874 54.000 53.050 0.126 0.000 0.878 264 N CB -0.319 38.232 38.487 0.107 0.000 0.972 264 N HN 0.402 nan 8.380 nan 0.000 0.456 265 E N 0.556 120.795 120.200 0.065 0.000 2.474 265 E HA 0.071 4.420 4.350 -0.002 0.000 0.194 265 E C -0.264 176.331 176.600 -0.008 0.000 1.041 265 E CA -0.043 56.379 56.400 0.037 0.000 0.874 265 E CB 0.172 29.907 29.700 0.058 0.000 0.914 265 E HN 0.166 nan 8.360 nan 0.000 0.498 266 R N -0.267 120.232 120.500 -0.003 0.000 2.983 266 R HA -0.103 4.235 4.340 -0.002 0.000 0.272 266 R C -0.910 175.358 176.300 -0.055 0.000 0.926 266 R CA 0.170 56.252 56.100 -0.030 0.000 0.667 266 R CB -3.060 27.204 30.300 -0.060 0.000 1.540 266 R HN -0.083 nan 8.270 nan 0.000 0.467 267 V N 0.668 120.575 119.914 -0.011 0.000 2.349 267 V HA 0.845 4.964 4.120 -0.002 0.000 0.284 267 V C 1.028 177.235 176.094 0.190 0.000 1.014 267 V CA 0.072 62.390 62.300 0.030 0.000 0.826 267 V CB 1.961 33.790 31.823 0.010 0.000 1.009 267 V HN 0.717 nan 8.190 nan 0.000 0.431 268 G N 2.878 111.799 108.800 0.202 0.000 2.721 268 G HA2 0.920 4.879 3.960 -0.002 0.000 0.296 268 G HA3 0.920 4.879 3.960 -0.002 0.000 0.296 268 G C -1.458 173.636 174.900 0.323 0.000 1.383 268 G CA -0.223 45.001 45.100 0.207 0.000 0.788 268 G HN 1.104 nan 8.290 nan 0.000 0.500 269 A N -1.479 121.472 122.820 0.218 0.000 2.517 269 A HA 0.589 4.907 4.320 -0.002 0.000 0.297 269 A C -1.124 176.559 177.584 0.165 0.000 1.050 269 A CA -0.351 51.842 52.037 0.260 0.000 0.694 269 A CB 1.296 20.458 19.000 0.271 0.000 1.277 269 A HN 1.724 nan 8.150 nan 0.000 0.400 270 C N 2.277 121.689 119.300 0.187 0.000 2.264 270 C HA 0.783 5.242 4.460 -0.002 0.000 0.324 270 C C 0.171 175.266 174.990 0.175 0.000 1.267 270 C CA 0.114 59.232 59.018 0.167 0.000 1.618 270 C CB -0.562 27.276 27.740 0.163 0.000 2.278 270 C HN 0.794 nan 8.230 nan 0.000 0.499 271 T N 6.798 121.439 114.554 0.144 0.000 2.771 271 T HA 0.465 4.814 4.350 -0.002 0.000 0.281 271 T C -0.624 174.160 174.700 0.140 0.000 0.982 271 T CA -0.212 61.968 62.100 0.134 0.000 0.978 271 T CB 1.109 70.058 68.868 0.135 0.000 0.930 271 T HN 0.610 nan 8.240 nan 0.000 0.447 272 L N 5.439 126.716 121.223 0.090 0.000 2.296 272 L HA 0.787 5.126 4.340 -0.002 0.000 0.286 272 L C -0.570 176.335 176.870 0.059 0.000 1.023 272 L CA -0.654 54.228 54.840 0.070 0.000 0.812 272 L CB 1.342 43.415 42.059 0.024 0.000 1.223 272 L HN 0.468 nan 8.230 nan 0.000 0.421 273 V N 5.088 125.053 119.914 0.086 0.000 2.540 273 V HA 1.008 5.127 4.120 -0.002 0.000 0.302 273 V C -0.525 175.608 176.094 0.065 0.000 1.035 273 V CA 0.355 62.676 62.300 0.036 0.000 0.873 273 V CB 1.260 33.058 31.823 -0.042 0.000 0.992 273 V HN 1.132 nan 8.190 nan 0.000 0.428 274 A N 4.677 127.521 122.820 0.041 0.000 2.437 274 A HA 0.951 5.270 4.320 -0.002 0.000 0.288 274 A C 1.163 178.768 177.584 0.035 0.000 1.201 274 A CA -0.188 51.889 52.037 0.066 0.000 0.795 274 A CB 1.251 20.302 19.000 0.086 0.000 1.359 274 A HN 2.004 nan 8.150 nan 0.000 0.435 275 A N -0.532 122.315 122.820 0.045 0.000 1.972 275 A HA 0.230 4.548 4.320 -0.002 0.000 0.219 275 A C 0.583 178.171 177.584 0.008 0.000 1.169 275 A CA 2.405 54.458 52.037 0.027 0.000 0.635 275 A CB -0.738 18.282 19.000 0.033 0.000 0.810 275 A HN 1.078 nan 8.150 nan 0.000 0.446 276 D N -4.394 116.013 120.400 0.012 0.000 2.677 276 D HA 0.332 4.971 4.640 -0.002 0.000 0.298 276 D C 0.670 176.973 176.300 0.006 0.000 1.250 276 D CA 0.146 54.148 54.000 0.002 0.000 0.888 276 D CB 0.229 41.033 40.800 0.006 0.000 1.397 276 D HN 0.026 nan 8.370 nan 0.000 0.461 277 S N -0.741 114.958 115.700 -0.001 0.000 2.368 277 S HA -0.236 4.233 4.470 -0.002 0.000 0.224 277 S C 1.534 176.145 174.600 0.018 0.000 1.029 277 S CA 1.412 59.612 58.200 -0.001 0.000 0.988 277 S CB -0.566 62.630 63.200 -0.007 0.000 0.838 277 S HN 0.540 nan 8.310 nan 0.000 0.462 278 E N 1.487 121.701 120.200 0.023 0.000 2.070 278 E HA -0.156 4.193 4.350 -0.002 0.000 0.197 278 E C 2.021 178.651 176.600 0.051 0.000 1.004 278 E CA 2.094 58.515 56.400 0.035 0.000 0.805 278 E CB -0.979 28.739 29.700 0.030 0.000 0.744 278 E HN 0.660 nan 8.360 nan 0.000 0.451 279 T N 0.799 115.384 114.554 0.052 0.000 2.737 279 T HA -0.105 4.243 4.350 -0.002 0.000 0.265 279 T C 1.946 176.703 174.700 0.094 0.000 1.038 279 T CA 1.321 63.465 62.100 0.074 0.000 1.144 279 T CB -0.461 68.449 68.868 0.070 0.000 0.866 279 T HN 0.067 nan 8.240 nan 0.000 0.434 280 V N 1.827 121.784 119.914 0.072 0.000 2.427 280 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 280 V C 1.989 178.148 176.094 0.108 0.000 1.051 280 V CA 1.936 64.281 62.300 0.075 0.000 1.048 280 V CB -0.509 31.321 31.823 0.011 0.000 0.666 280 V HN 0.378 nan 8.190 nan 0.000 0.456 281 D N -0.421 120.031 120.400 0.087 0.000 2.117 281 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 281 D C 2.232 178.628 176.300 0.161 0.000 0.982 281 D CA 1.477 55.551 54.000 0.122 0.000 0.828 281 D CB -0.275 40.572 40.800 0.078 0.000 0.967 281 D HN 0.428 nan 8.370 nan 0.000 0.464 282 R N 0.683 121.260 120.500 0.129 0.000 2.066 282 R HA -0.070 4.269 4.340 -0.002 0.000 0.232 282 R C 2.127 178.528 176.300 0.169 0.000 1.131 282 R CA 1.528 57.703 56.100 0.126 0.000 0.955 282 R CB -0.209 30.151 30.300 0.100 0.000 0.851 282 R HN 0.092 nan 8.270 nan 0.000 0.432 283 A N 0.333 123.278 122.820 0.209 0.000 1.908 283 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 283 A C 2.029 179.779 177.584 0.278 0.000 1.181 283 A CA 1.378 53.603 52.037 0.312 0.000 0.627 283 A CB -0.853 18.359 19.000 0.353 0.000 0.818 283 A HN 0.524 nan 8.150 nan 0.000 0.445 284 F N 1.251 121.219 119.950 0.030 0.000 2.216 284 F HA -0.022 4.504 4.527 -0.002 0.000 0.300 284 F C 2.327 178.131 175.800 0.007 0.000 1.085 284 F CA 1.019 58.993 58.000 -0.042 0.000 1.326 284 F CB -0.736 38.246 39.000 -0.030 0.000 1.027 284 F HN 0.213 nan 8.300 nan 0.000 0.497 285 G N -0.445 108.399 108.800 0.075 0.000 2.469 285 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.220 285 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.220 285 G C 1.545 176.427 174.900 -0.031 0.000 1.136 285 G CA 0.750 45.846 45.100 -0.008 0.000 0.759 285 G HN 0.331 nan 8.290 nan 0.000 0.562 286 Q N -0.567 119.277 119.800 0.074 0.000 2.172 286 Q HA 0.087 4.425 4.340 -0.002 0.000 0.200 286 Q C 2.425 178.515 176.000 0.149 0.000 0.964 286 Q CA 0.805 56.690 55.803 0.136 0.000 0.855 286 Q CB -0.284 28.598 28.738 0.239 0.000 0.918 286 Q HN 0.626 nan 8.270 nan 0.000 0.444 287 M N 0.786 120.405 119.600 0.031 0.000 2.117 287 M HA -0.197 4.281 4.480 -0.002 0.000 0.262 287 M C 1.758 177.891 176.300 -0.278 0.000 1.065 287 M CA 1.573 56.762 55.300 -0.186 0.000 1.114 287 M CB 0.078 32.346 32.600 -0.554 0.000 1.361 287 M HN -0.025 nan 8.290 nan 0.000 0.408 288 K N 0.122 120.266 120.400 -0.428 0.000 2.097 288 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 288 K C 2.011 178.495 176.600 -0.194 0.000 1.049 288 K CA 1.388 57.468 56.287 -0.344 0.000 0.933 288 K CB -0.350 31.941 32.500 -0.348 0.000 0.717 288 K HN 0.467 nan 8.250 nan 0.000 0.442 289 A N 1.677 124.423 122.820 -0.124 0.000 1.902 289 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 289 A C 2.390 179.928 177.584 -0.076 0.000 1.181 289 A CA 1.867 53.857 52.037 -0.079 0.000 0.623 289 A CB -0.611 18.369 19.000 -0.033 0.000 0.818 289 A HN 0.338 nan 8.150 nan 0.000 0.443 290 A N -0.276 122.517 122.820 -0.044 0.000 1.969 290 A HA -0.035 4.283 4.320 -0.002 0.000 0.218 290 A C 2.091 179.611 177.584 -0.107 0.000 1.169 290 A CA 1.462 53.484 52.037 -0.025 0.000 0.635 290 A CB -0.538 18.506 19.000 0.074 0.000 0.810 290 A HN 0.507 nan 8.150 nan 0.000 0.445 291 I N -1.152 119.307 120.570 -0.184 0.000 2.233 291 I HA -0.195 3.973 4.170 -0.002 0.000 0.243 291 I C 2.597 178.457 176.117 -0.429 0.000 1.093 291 I CA 1.437 62.511 61.300 -0.377 0.000 1.380 291 I CB -0.228 37.555 38.000 -0.362 0.000 1.067 291 I HN 0.257 nan 8.210 nan 0.000 0.413 292 R N 2.024 122.359 120.500 -0.274 0.000 2.117 292 R HA -0.146 4.193 4.340 -0.002 0.000 0.243 292 R C 1.918 178.111 176.300 -0.179 0.000 1.143 292 R CA 2.009 57.978 56.100 -0.218 0.000 0.968 292 R CB -0.743 29.465 30.300 -0.153 0.000 0.863 292 R HN 0.364 nan 8.270 nan 0.000 0.444 293 A N -0.918 121.816 122.820 -0.143 0.000 2.238 293 A HA 0.050 4.369 4.320 -0.002 0.000 0.208 293 A C 1.548 179.081 177.584 -0.085 0.000 1.177 293 A CA 0.840 52.822 52.037 -0.092 0.000 0.804 293 A CB -0.609 18.355 19.000 -0.060 0.000 0.823 293 A HN 0.633 nan 8.150 nan 0.000 0.482 294 N N -1.648 116.963 118.700 -0.148 0.000 2.784 294 N HA 0.112 4.850 4.740 -0.002 0.000 0.227 294 N C 0.994 176.465 175.510 -0.064 0.000 1.109 294 N CA 0.553 53.551 53.050 -0.087 0.000 1.184 294 N CB 0.182 38.620 38.487 -0.080 0.000 1.554 294 N HN 0.353 nan 8.380 nan 0.000 0.589 295 Y N -0.852 119.443 120.300 -0.009 0.000 2.557 295 Y HA 0.556 5.104 4.550 -0.002 0.000 0.247 295 Y C 1.083 176.980 175.900 -0.005 0.000 1.164 295 Y CA 0.138 58.236 58.100 -0.003 0.000 1.218 295 Y CB 0.030 38.492 38.460 0.002 0.000 1.210 295 Y HN 0.264 nan 8.280 nan 0.000 0.529 296 S N 0.723 116.219 115.700 -0.341 0.000 1.619 296 S HA -0.279 4.189 4.470 -0.002 0.000 0.235 296 S C 0.399 174.897 174.600 -0.171 0.000 0.805 296 S CA 1.876 59.942 58.200 -0.223 0.000 1.403 296 S CB -1.834 61.293 63.200 -0.123 0.000 1.782 296 S HN 1.419 nan 8.310 nan 0.000 0.524 297 S N 1.277 117.006 115.700 0.048 0.000 2.565 297 S HA 0.780 5.249 4.470 -0.002 0.000 0.269 297 S C -3.407 171.398 174.600 0.343 0.000 1.153 297 S CA -0.687 57.605 58.200 0.154 0.000 0.835 297 S CB 2.478 65.746 63.200 0.114 0.000 1.122 297 S HN 0.546 nan 8.310 nan 0.000 0.462 298 P HA 0.556 nan 4.420 nan 0.000 0.283 298 P C -2.928 174.380 177.300 0.013 0.000 1.271 298 P CA -1.963 61.212 63.100 0.125 0.000 0.841 298 P CB -0.236 31.498 31.700 0.057 0.000 1.122 299 P HA 0.142 nan 4.420 nan 0.000 0.276 299 P C 0.363 177.609 177.300 -0.090 0.000 1.235 299 P CA -0.063 63.004 63.100 -0.056 0.000 0.772 299 P CB 0.662 32.323 31.700 -0.066 0.000 0.871 300 A N 3.137 125.924 122.820 -0.055 0.000 1.897 300 A HA -0.204 4.114 4.320 -0.002 0.000 0.215 300 A C 2.146 179.679 177.584 -0.084 0.000 1.181 300 A CA 1.639 53.629 52.037 -0.079 0.000 0.620 300 A CB -1.602 17.375 19.000 -0.040 0.000 0.821 300 A HN 0.675 nan 8.150 nan 0.000 0.443 301 H N -0.273 118.731 119.070 -0.110 0.000 2.290 301 H HA -0.065 4.489 4.556 -0.002 0.000 0.298 301 H C 2.185 177.440 175.328 -0.121 0.000 1.087 301 H CA 2.314 58.305 56.048 -0.095 0.000 1.291 301 H CB -0.536 29.185 29.762 -0.068 0.000 1.369 301 H HN 0.339 nan 8.280 nan 0.000 0.492 302 G N -0.304 108.426 108.800 -0.118 0.000 2.418 302 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.217 302 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.217 302 G C 1.896 176.604 174.900 -0.320 0.000 1.158 302 G CA 0.917 45.894 45.100 -0.204 0.000 0.771 302 G HN 0.623 nan 8.290 nan 0.000 0.545 303 A N 0.771 123.368 122.820 -0.371 0.000 1.930 303 A HA 0.045 4.363 4.320 -0.002 0.000 0.217 303 A C 2.691 180.084 177.584 -0.319 0.000 1.175 303 A CA 2.169 53.883 52.037 -0.539 0.000 0.627 303 A CB -0.526 17.880 19.000 -0.991 0.000 0.815 303 A HN 0.309 nan 8.150 nan 0.000 0.443 304 S N -0.327 115.206 115.700 -0.279 0.000 2.382 304 S HA -0.131 4.338 4.470 -0.002 0.000 0.228 304 S C 1.869 176.330 174.600 -0.232 0.000 1.027 304 S CA 1.371 59.451 58.200 -0.200 0.000 0.991 304 S CB -0.486 62.618 63.200 -0.161 0.000 0.823 304 S HN 0.343 nan 8.310 nan 0.000 0.469 305 V N 1.498 121.215 119.914 -0.329 0.000 2.295 305 V HA -0.156 3.962 4.120 -0.002 0.000 0.246 305 V C 2.349 178.218 176.094 -0.374 0.000 1.049 305 V CA 1.516 63.625 62.300 -0.319 0.000 1.024 305 V CB -0.719 30.898 31.823 -0.343 0.000 0.648 305 V HN 0.340 nan 8.190 nan 0.000 0.447 306 V N 0.170 119.753 119.914 -0.552 0.000 2.295 306 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 306 V C 2.697 178.452 176.094 -0.563 0.000 1.049 306 V CA 2.140 63.893 62.300 -0.913 0.000 1.024 306 V CB -1.124 29.976 31.823 -1.205 0.000 0.648 306 V HN 0.573 nan 8.190 nan 0.000 0.447 307 A N -0.441 122.200 122.820 -0.297 0.000 1.902 307 A HA -0.239 4.079 4.320 -0.002 0.000 0.217 307 A C 2.394 179.865 177.584 -0.188 0.000 1.181 307 A CA 2.557 54.479 52.037 -0.191 0.000 0.623 307 A CB -1.029 17.943 19.000 -0.048 0.000 0.818 307 A HN 0.512 nan 8.150 nan 0.000 0.443 308 T N 0.394 114.837 114.554 -0.184 0.000 2.684 308 T HA -0.130 4.218 4.350 -0.002 0.000 0.267 308 T C 1.803 176.392 174.700 -0.185 0.000 1.036 308 T CA 1.645 63.636 62.100 -0.182 0.000 1.148 308 T CB -0.430 68.341 68.868 -0.162 0.000 0.863 308 T HN 0.438 nan 8.240 nan 0.000 0.436 309 I N 0.624 121.085 120.570 -0.181 0.000 2.163 309 I HA -0.113 4.055 4.170 -0.002 0.000 0.240 309 I C 2.256 178.303 176.117 -0.115 0.000 1.081 309 I CA 1.267 62.495 61.300 -0.119 0.000 1.353 309 I CB -0.382 37.586 38.000 -0.053 0.000 1.054 309 I HN 0.174 nan 8.210 nan 0.000 0.407 310 L N 0.354 121.464 121.223 -0.188 0.000 2.201 310 L HA -0.139 4.199 4.340 -0.002 0.000 0.212 310 L C 2.417 179.229 176.870 -0.097 0.000 1.105 310 L CA 1.345 56.097 54.840 -0.148 0.000 0.775 310 L CB -0.556 41.363 42.059 -0.232 0.000 0.913 310 L HN 0.364 nan 8.230 nan 0.000 0.440 311 S N -2.030 113.602 115.700 -0.114 0.000 2.575 311 S HA -0.005 4.464 4.470 -0.002 0.000 0.215 311 S C 0.698 175.250 174.600 -0.080 0.000 0.966 311 S CA -0.393 57.754 58.200 -0.088 0.000 0.911 311 S CB -0.287 62.858 63.200 -0.092 0.000 0.780 311 S HN 0.397 nan 8.310 nan 0.000 0.514 312 N N 0.943 119.593 118.700 -0.083 0.000 2.442 312 N HA 0.168 4.906 4.740 -0.002 0.000 0.274 312 N C -0.721 174.764 175.510 -0.040 0.000 1.002 312 N CA -0.217 52.785 53.050 -0.079 0.000 0.910 312 N CB 1.660 40.072 38.487 -0.124 0.000 1.244 312 N HN -0.100 nan 8.380 nan 0.000 0.492 313 D N 3.083 123.466 120.400 -0.028 0.000 2.123 313 D HA -0.145 4.493 4.640 -0.002 0.000 0.196 313 D C 1.683 177.981 176.300 -0.002 0.000 0.992 313 D CA 1.352 55.346 54.000 -0.009 0.000 0.833 313 D CB 0.016 40.810 40.800 -0.011 0.000 0.954 313 D HN 0.711 nan 8.370 nan 0.000 0.455 314 A N 0.589 123.401 122.820 -0.013 0.000 1.873 314 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 314 A C 2.418 180.004 177.584 0.003 0.000 1.186 314 A CA 0.781 52.813 52.037 -0.008 0.000 0.616 314 A CB -0.779 18.212 19.000 -0.016 0.000 0.823 314 A HN 0.205 nan 8.150 nan 0.000 0.442 315 L N -1.152 120.068 121.223 -0.005 0.000 2.083 315 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 315 L C 2.858 179.774 176.870 0.077 0.000 1.083 315 L CA 1.495 56.344 54.840 0.015 0.000 0.752 315 L CB -0.354 41.688 42.059 -0.027 0.000 0.899 315 L HN 0.465 nan 8.230 nan 0.000 0.433 316 R N -0.107 120.441 120.500 0.081 0.000 2.092 316 R HA -0.159 4.179 4.340 -0.002 0.000 0.231 316 R C 2.266 178.676 176.300 0.183 0.000 1.119 316 R CA 1.298 57.510 56.100 0.186 0.000 0.970 316 R CB -0.152 30.229 30.300 0.135 0.000 0.864 316 R HN 0.347 nan 8.270 nan 0.000 0.440 317 A N 1.125 123.987 122.820 0.072 0.000 1.902 317 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 317 A C 2.119 179.694 177.584 -0.016 0.000 1.181 317 A CA 1.320 53.363 52.037 0.010 0.000 0.623 317 A CB -0.460 18.537 19.000 -0.006 0.000 0.818 317 A HN 0.328 nan 8.150 nan 0.000 0.443 318 I N -2.304 118.277 120.570 0.018 0.000 2.179 318 I HA -0.272 3.896 4.170 -0.002 0.000 0.242 318 I C 2.435 178.547 176.117 -0.009 0.000 1.088 318 I CA 1.738 63.040 61.300 0.003 0.000 1.357 318 I CB -0.397 37.621 38.000 0.029 0.000 1.051 318 I HN 0.751 nan 8.210 nan 0.000 0.409 319 W N 2.344 123.563 121.300 -0.134 0.000 2.333 319 W HA -0.218 4.441 4.660 -0.002 0.000 0.316 319 W C 2.369 178.727 176.519 -0.269 0.000 1.215 319 W CA 1.597 58.807 57.345 -0.224 0.000 1.278 319 W CB -0.420 28.874 29.460 -0.276 0.000 1.154 319 W HN 0.055 nan 8.180 nan 0.000 0.486 320 E N -0.220 119.599 120.200 -0.635 0.000 2.130 320 E HA -0.348 4.001 4.350 -0.002 0.000 0.196 320 E C 1.992 178.224 176.600 -0.613 0.000 0.998 320 E CA 1.905 57.785 56.400 -0.865 0.000 0.806 320 E CB -0.337 29.101 29.700 -0.436 0.000 0.738 320 E HN 0.312 nan 8.360 nan 0.000 0.459 321 Q N 0.985 120.557 119.800 -0.379 0.000 2.123 321 Q HA -0.131 4.207 4.340 -0.002 0.000 0.199 321 Q C 1.603 177.423 176.000 -0.300 0.000 0.966 321 Q CA 1.411 57.048 55.803 -0.277 0.000 0.845 321 Q CB 0.076 28.713 28.738 -0.168 0.000 0.907 321 Q HN 0.267 nan 8.270 nan 0.000 0.439 322 E N -0.376 119.632 120.200 -0.320 0.000 2.077 322 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 322 E C 1.821 178.169 176.600 -0.420 0.000 0.989 322 E CA 1.043 57.269 56.400 -0.289 0.000 0.800 322 E CB -0.179 29.402 29.700 -0.199 0.000 0.746 322 E HN 0.267 nan 8.360 nan 0.000 0.452 323 L N 1.074 121.903 121.223 -0.658 0.000 2.017 323 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 323 L C 2.633 179.150 176.870 -0.589 0.000 1.073 323 L CA 2.470 56.859 54.840 -0.752 0.000 0.745 323 L CB -1.070 40.334 42.059 -1.092 0.000 0.894 323 L HN 0.144 nan 8.230 nan 0.000 0.432 324 T N -2.487 111.775 114.554 -0.486 0.000 2.881 324 T HA -0.168 4.181 4.350 -0.002 0.000 0.270 324 T C 1.612 176.171 174.700 -0.236 0.000 1.068 324 T CA 1.479 63.380 62.100 -0.331 0.000 1.131 324 T CB -0.491 68.220 68.868 -0.262 0.000 0.871 324 T HN 0.411 nan 8.240 nan 0.000 0.479 325 D N 1.042 121.304 120.400 -0.230 0.000 2.123 325 D HA -0.051 4.588 4.640 -0.002 0.000 0.196 325 D C 2.166 178.386 176.300 -0.135 0.000 0.992 325 D CA 1.299 55.210 54.000 -0.149 0.000 0.833 325 D CB -0.387 40.337 40.800 -0.126 0.000 0.954 325 D HN 0.486 nan 8.370 nan 0.000 0.455 326 M N -0.058 119.372 119.600 -0.283 0.000 2.086 326 M HA -0.138 4.340 4.480 -0.002 0.000 0.261 326 M C 2.377 178.655 176.300 -0.036 0.000 1.067 326 M CA 1.169 56.230 55.300 -0.398 0.000 1.116 326 M CB -0.245 31.913 32.600 -0.738 0.000 1.348 326 M HN -0.074 nan 8.290 nan 0.000 0.407 327 R N 0.520 120.967 120.500 -0.088 0.000 2.091 327 R HA -0.195 4.143 4.340 -0.002 0.000 0.238 327 R C 2.112 178.433 176.300 0.035 0.000 1.136 327 R CA 1.854 57.965 56.100 0.018 0.000 0.959 327 R CB -0.130 30.107 30.300 -0.106 0.000 0.856 327 R HN 0.470 nan 8.270 nan 0.000 0.437 328 Q N -0.443 119.352 119.800 -0.010 0.000 2.084 328 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 328 Q C 2.264 178.294 176.000 0.049 0.000 0.978 328 Q CA 1.517 57.325 55.803 0.009 0.000 0.844 328 Q CB -0.131 28.597 28.738 -0.016 0.000 0.898 328 Q HN 0.291 nan 8.270 nan 0.000 0.426 329 R N 0.590 121.144 120.500 0.090 0.000 2.081 329 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 329 R C 2.158 178.525 176.300 0.112 0.000 1.131 329 R CA 1.220 57.394 56.100 0.124 0.000 0.960 329 R CB -0.209 30.221 30.300 0.216 0.000 0.856 329 R HN 0.252 nan 8.270 nan 0.000 0.436 330 I N 0.750 121.414 120.570 0.156 0.000 2.163 330 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 330 I C 2.418 178.567 176.117 0.054 0.000 1.085 330 I CA 1.532 62.889 61.300 0.096 0.000 1.347 330 I CB -0.269 37.803 38.000 0.120 0.000 1.044 330 I HN 0.281 nan 8.210 nan 0.000 0.408 331 Q N 0.164 120.000 119.800 0.061 0.000 2.124 331 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 331 Q C 2.385 178.409 176.000 0.040 0.000 0.977 331 Q CA 1.284 57.116 55.803 0.049 0.000 0.850 331 Q CB -0.118 28.648 28.738 0.045 0.000 0.901 331 Q HN 0.435 nan 8.270 nan 0.000 0.429 332 R N -0.270 120.252 120.500 0.037 0.000 2.075 332 R HA -0.054 4.284 4.340 -0.002 0.000 0.232 332 R C 2.147 178.465 176.300 0.029 0.000 1.126 332 R CA 1.049 57.168 56.100 0.030 0.000 0.963 332 R CB -0.103 30.213 30.300 0.027 0.000 0.858 332 R HN 0.305 nan 8.270 nan 0.000 0.435 333 M N 0.197 119.809 119.600 0.021 0.000 2.175 333 M HA -0.112 4.367 4.480 -0.002 0.000 0.264 333 M C 2.040 178.364 176.300 0.040 0.000 1.063 333 M CA 1.480 56.784 55.300 0.007 0.000 1.119 333 M CB -0.781 31.791 32.600 -0.046 0.000 1.377 333 M HN 0.093 nan 8.290 nan 0.000 0.415 334 R N -0.187 120.339 120.500 0.044 0.000 2.083 334 R HA -0.212 4.127 4.340 -0.002 0.000 0.237 334 R C 2.306 178.666 176.300 0.100 0.000 1.137 334 R CA 1.638 57.791 56.100 0.089 0.000 0.951 334 R CB -0.390 29.950 30.300 0.066 0.000 0.851 334 R HN 0.296 nan 8.270 nan 0.000 0.434 335 Q N 0.868 120.704 119.800 0.060 0.000 2.050 335 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 335 Q C 1.913 177.937 176.000 0.040 0.000 0.980 335 Q CA 1.350 57.177 55.803 0.040 0.000 0.840 335 Q CB -0.296 28.459 28.738 0.028 0.000 0.898 335 Q HN 0.207 nan 8.270 nan 0.000 0.424 336 L N -0.256 120.999 121.223 0.053 0.000 2.083 336 L HA -0.078 4.260 4.340 -0.002 0.000 0.209 336 L C 1.981 178.901 176.870 0.083 0.000 1.083 336 L CA 1.590 56.460 54.840 0.050 0.000 0.752 336 L CB -0.817 41.268 42.059 0.043 0.000 0.899 336 L HN 0.349 nan 8.230 nan 0.000 0.433 337 F N -0.050 119.853 119.950 -0.077 0.000 2.051 337 F HA -0.208 4.317 4.527 -0.002 0.000 0.296 337 F C 2.461 178.178 175.800 -0.138 0.000 1.122 337 F CA 2.203 60.131 58.000 -0.119 0.000 1.201 337 F CB -1.038 37.883 39.000 -0.132 0.000 0.978 337 F HN 0.080 nan 8.300 nan 0.000 0.472 338 V N -0.635 119.178 119.914 -0.169 0.000 2.287 338 V HA -0.326 3.793 4.120 -0.002 0.000 0.248 338 V C 1.931 177.932 176.094 -0.154 0.000 1.053 338 V CA 2.518 64.676 62.300 -0.237 0.000 1.027 338 V CB -1.496 30.259 31.823 -0.114 0.000 0.646 338 V HN 0.492 nan 8.190 nan 0.000 0.447 339 N N 0.507 119.160 118.700 -0.078 0.000 2.120 339 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 339 N C 1.890 177.361 175.510 -0.065 0.000 1.024 339 N CA 1.857 54.876 53.050 -0.051 0.000 0.852 339 N CB -0.365 38.109 38.487 -0.021 0.000 1.003 339 N HN 0.564 nan 8.380 nan 0.000 0.424 340 T N 1.420 115.930 114.554 -0.073 0.000 2.857 340 T HA -0.004 4.344 4.350 -0.002 0.000 0.266 340 T C 2.025 176.654 174.700 -0.119 0.000 1.048 340 T CA 0.606 62.666 62.100 -0.068 0.000 1.139 340 T CB -0.223 68.629 68.868 -0.027 0.000 0.874 340 T HN 0.120 nan 8.240 nan 0.000 0.455 341 L N 0.838 121.921 121.223 -0.234 0.000 2.042 341 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 341 L C 3.068 179.867 176.870 -0.118 0.000 1.076 341 L CA 1.351 56.033 54.840 -0.264 0.000 0.749 341 L CB -0.592 41.154 42.059 -0.521 0.000 0.893 341 L HN 0.252 nan 8.230 nan 0.000 0.432 342 Q N -0.110 119.638 119.800 -0.087 0.000 2.014 342 Q HA -0.318 4.021 4.340 -0.002 0.000 0.207 342 Q C 2.188 178.170 176.000 -0.030 0.000 0.993 342 Q CA 2.388 58.170 55.803 -0.035 0.000 0.850 342 Q CB -0.263 28.456 28.738 -0.032 0.000 0.916 342 Q HN 0.566 nan 8.270 nan 0.000 0.417 343 E N 0.216 120.394 120.200 -0.036 0.000 2.118 343 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 343 E C 1.318 177.903 176.600 -0.024 0.000 0.992 343 E CA 0.982 57.367 56.400 -0.025 0.000 0.804 343 E CB 0.199 29.885 29.700 -0.023 0.000 0.741 343 E HN 0.027 nan 8.360 nan 0.000 0.458 344 K N -0.618 119.760 120.400 -0.037 0.000 2.487 344 K HA 0.065 4.383 4.320 -0.002 0.000 0.192 344 K C 0.931 177.516 176.600 -0.026 0.000 1.027 344 K CA 0.800 57.067 56.287 -0.034 0.000 1.054 344 K CB 0.803 33.273 32.500 -0.051 0.000 0.824 344 K HN 0.353 nan 8.250 nan 0.000 0.510 345 G N 0.803 109.591 108.800 -0.019 0.000 2.135 345 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.183 345 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.183 345 G C 0.147 175.051 174.900 0.006 0.000 1.004 345 G CA -0.054 45.043 45.100 -0.005 0.000 0.677 345 G HN 0.437 nan 8.290 nan 0.000 0.512 346 A N -0.025 122.802 122.820 0.012 0.000 2.440 346 A HA 0.629 4.948 4.320 -0.002 0.000 0.251 346 A C 1.216 178.835 177.584 0.058 0.000 1.089 346 A CA 0.529 52.602 52.037 0.060 0.000 0.779 346 A CB 0.267 19.341 19.000 0.123 0.000 1.022 346 A HN 0.299 nan 8.150 nan 0.000 0.492 347 N N 0.736 119.466 118.700 0.049 0.000 2.415 347 N HA -0.009 4.729 4.740 -0.002 0.000 0.174 347 N C 0.718 176.223 175.510 -0.008 0.000 1.048 347 N CA 0.182 53.244 53.050 0.019 0.000 0.895 347 N CB 0.076 38.569 38.487 0.010 0.000 1.036 347 N HN 0.756 nan 8.380 nan 0.000 0.449 348 R N 2.189 122.675 120.500 -0.023 0.000 2.484 348 R HA -0.044 4.294 4.340 -0.002 0.000 0.293 348 R C -0.496 175.657 176.300 -0.244 0.000 1.023 348 R CA 0.014 56.003 56.100 -0.185 0.000 1.037 348 R CB 0.274 30.364 30.300 -0.350 0.000 0.951 348 R HN -0.074 nan 8.270 nan 0.000 0.418 349 D N 4.338 124.609 120.400 -0.214 0.000 2.339 349 D HA -0.016 4.622 4.640 -0.002 0.000 0.256 349 D C -0.390 175.773 176.300 -0.228 0.000 1.214 349 D CA 0.093 54.020 54.000 -0.121 0.000 0.877 349 D CB 0.376 41.159 40.800 -0.029 0.000 1.111 349 D HN 0.495 nan 8.370 nan 0.000 0.478 350 F N 1.589 121.465 119.950 -0.124 0.000 2.647 350 F HA 0.091 4.616 4.527 -0.002 0.000 0.300 350 F C 2.278 177.748 175.800 -0.550 0.000 1.106 350 F CA -0.304 57.436 58.000 -0.433 0.000 1.313 350 F CB 0.320 39.026 39.000 -0.491 0.000 1.007 350 F HN 0.268 nan 8.300 nan 0.000 0.536 351 S N 0.597 116.232 115.700 -0.108 0.000 2.420 351 S HA -0.252 4.216 4.470 -0.002 0.000 0.237 351 S C 2.002 176.564 174.600 -0.063 0.000 1.023 351 S CA 1.674 59.839 58.200 -0.058 0.000 0.991 351 S CB -0.678 62.537 63.200 0.025 0.000 0.792 351 S HN 0.644 nan 8.310 nan 0.000 0.488 352 F N 1.238 121.180 119.950 -0.013 0.000 2.250 352 F HA -0.014 4.511 4.527 -0.002 0.000 0.301 352 F C 1.693 177.531 175.800 0.063 0.000 1.077 352 F CA 0.571 58.568 58.000 -0.006 0.000 1.348 352 F CB -0.917 37.977 39.000 -0.177 0.000 1.040 352 F HN 0.096 nan 8.300 nan 0.000 0.509 353 I N 0.728 120.956 120.570 -0.571 0.000 2.335 353 I HA -0.282 3.887 4.170 -0.002 0.000 0.251 353 I C 2.276 178.400 176.117 0.011 0.000 1.129 353 I CA 0.765 61.935 61.300 -0.217 0.000 1.402 353 I CB -0.471 37.401 38.000 -0.213 0.000 1.069 353 I HN 0.197 nan 8.210 nan 0.000 0.424 354 I N 0.754 121.326 120.570 0.003 0.000 2.493 354 I HA -0.228 3.940 4.170 -0.002 0.000 0.254 354 I C 2.009 178.177 176.117 0.086 0.000 1.160 354 I CA 1.636 62.964 61.300 0.047 0.000 1.445 354 I CB -0.966 37.054 38.000 0.035 0.000 1.086 354 I HN 0.223 nan 8.210 nan 0.000 0.433 355 K N 0.166 120.638 120.400 0.120 0.000 2.404 355 K HA 0.072 4.390 4.320 -0.002 0.000 0.194 355 K C 0.511 177.214 176.600 0.172 0.000 1.023 355 K CA -0.030 56.343 56.287 0.143 0.000 1.094 355 K CB 0.113 32.710 32.500 0.162 0.000 0.841 355 K HN 0.377 nan 8.250 nan 0.000 0.523 356 Q N 0.801 120.713 119.800 0.186 0.000 2.293 356 Q HA 0.157 4.495 4.340 -0.002 0.000 0.251 356 Q C -0.789 175.303 176.000 0.155 0.000 0.930 356 Q CA -0.118 55.807 55.803 0.204 0.000 0.893 356 Q CB 1.024 29.907 28.738 0.241 0.000 1.215 356 Q HN 0.179 nan 8.270 nan 0.000 0.425 357 N N 0.418 119.213 118.700 0.159 0.000 2.473 357 N HA 0.612 5.350 4.740 -0.002 0.000 0.291 357 N C -0.105 175.452 175.510 0.079 0.000 1.083 357 N CA 0.176 53.308 53.050 0.137 0.000 0.951 357 N CB 1.477 40.072 38.487 0.180 0.000 1.164 357 N HN 0.762 nan 8.380 nan 0.000 0.480 358 G N 0.563 109.385 108.800 0.036 0.000 2.416 358 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.203 358 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.203 358 G C 0.236 174.987 174.900 -0.248 0.000 1.227 358 G CA -0.454 44.560 45.100 -0.144 0.000 1.041 358 G HN 0.468 nan 8.290 nan 0.000 0.546 359 M N -0.199 119.053 119.600 -0.581 0.000 2.492 359 M HA 0.359 4.837 4.480 -0.002 0.000 0.255 359 M C 0.144 176.081 176.300 -0.606 0.000 1.139 359 M CA 0.642 55.534 55.300 -0.680 0.000 1.096 359 M CB 0.227 32.182 32.600 -1.074 0.000 1.360 359 M HN 0.243 nan 8.290 nan 0.000 0.480 360 F N -0.698 119.170 119.950 -0.138 0.000 2.440 360 F HA 0.406 4.932 4.527 -0.002 0.000 0.328 360 F C 0.552 176.355 175.800 0.005 0.000 1.070 360 F CA -1.160 56.798 58.000 -0.070 0.000 1.011 360 F CB 1.193 40.157 39.000 -0.060 0.000 1.226 360 F HN -0.296 nan 8.300 nan 0.000 0.491 361 S N 1.622 117.481 115.700 0.265 0.000 2.478 361 S HA 0.465 4.933 4.470 -0.002 0.000 0.312 361 S C -1.210 173.634 174.600 0.407 0.000 1.094 361 S CA -0.443 57.929 58.200 0.286 0.000 1.081 361 S CB 0.164 63.489 63.200 0.207 0.000 1.007 361 S HN 0.420 nan 8.310 nan 0.000 0.475 362 F N 5.484 125.582 119.950 0.246 0.000 2.462 362 F HA 0.316 4.841 4.527 -0.002 0.000 0.354 362 F C 1.530 177.579 175.800 0.415 0.000 1.192 362 F CA -0.962 57.175 58.000 0.228 0.000 1.173 362 F CB 0.397 39.453 39.000 0.094 0.000 1.402 362 F HN 0.746 nan 8.300 nan 0.000 0.595 363 S N 2.376 118.263 115.700 0.311 0.000 2.501 363 S HA 0.199 4.667 4.470 -0.002 0.000 0.220 363 S C 1.702 176.549 174.600 0.411 0.000 0.997 363 S CA 0.454 58.923 58.200 0.448 0.000 0.919 363 S CB -0.301 63.113 63.200 0.357 0.000 0.778 363 S HN 1.265 nan 8.310 nan 0.000 0.523 364 G N 0.941 109.780 108.800 0.066 0.000 2.157 364 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.248 364 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.248 364 G C -0.061 174.873 174.900 0.057 0.000 0.979 364 G CA 0.165 45.272 45.100 0.011 0.000 0.650 364 G HN 0.540 nan 8.290 nan 0.000 0.529 365 L N 1.982 123.261 121.223 0.093 0.000 2.453 365 L HA 0.406 4.745 4.340 -0.002 0.000 0.272 365 L C 1.712 178.602 176.870 0.033 0.000 1.182 365 L CA 0.375 55.266 54.840 0.085 0.000 0.858 365 L CB 0.592 42.709 42.059 0.098 0.000 1.120 365 L HN 0.444 nan 8.230 nan 0.000 0.474 366 T N -0.586 113.989 114.554 0.035 0.000 2.788 366 T HA 0.175 4.524 4.350 -0.002 0.000 0.287 366 T C 0.995 175.713 174.700 0.029 0.000 1.007 366 T CA -0.738 61.376 62.100 0.024 0.000 1.005 366 T CB 1.109 69.991 68.868 0.023 0.000 1.012 366 T HN 0.496 nan 8.240 nan 0.000 0.530 367 K N 0.568 120.984 120.400 0.027 0.000 2.103 367 K HA -0.119 4.199 4.320 -0.002 0.000 0.207 367 K C 2.419 179.034 176.600 0.025 0.000 1.048 367 K CA 1.676 57.979 56.287 0.028 0.000 0.930 367 K CB -0.084 32.431 32.500 0.026 0.000 0.716 367 K HN 0.710 nan 8.250 nan 0.000 0.444 368 E N 1.103 121.318 120.200 0.025 0.000 2.072 368 E HA -0.232 4.116 4.350 -0.002 0.000 0.191 368 E C 1.983 178.603 176.600 0.034 0.000 0.985 368 E CA 1.315 57.731 56.400 0.026 0.000 0.801 368 E CB -0.427 29.288 29.700 0.025 0.000 0.750 368 E HN 0.451 nan 8.360 nan 0.000 0.452 369 Q N 0.744 120.567 119.800 0.039 0.000 2.124 369 Q HA -0.065 4.274 4.340 -0.002 0.000 0.202 369 Q C 2.468 178.494 176.000 0.044 0.000 0.977 369 Q CA 1.373 57.205 55.803 0.048 0.000 0.850 369 Q CB -0.061 28.709 28.738 0.052 0.000 0.901 369 Q HN 0.103 nan 8.270 nan 0.000 0.429 370 V N 1.054 120.988 119.914 0.034 0.000 2.343 370 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 370 V C 2.125 178.218 176.094 -0.002 0.000 1.051 370 V CA 1.393 63.706 62.300 0.021 0.000 1.036 370 V CB -0.471 31.369 31.823 0.028 0.000 0.654 370 V HN 0.428 nan 8.190 nan 0.000 0.451 371 L N -0.153 121.073 121.223 0.004 0.000 2.046 371 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 371 L C 2.743 179.610 176.870 -0.006 0.000 1.077 371 L CA 2.025 56.859 54.840 -0.010 0.000 0.747 371 L CB -0.320 41.741 42.059 0.003 0.000 0.896 371 L HN 0.308 nan 8.230 nan 0.000 0.432 372 R N -0.543 119.977 120.500 0.034 0.000 2.075 372 R HA -0.189 4.150 4.340 -0.002 0.000 0.232 372 R C 2.221 178.612 176.300 0.152 0.000 1.126 372 R CA 1.066 57.212 56.100 0.076 0.000 0.963 372 R CB -0.195 30.171 30.300 0.110 0.000 0.858 372 R HN 0.179 nan 8.270 nan 0.000 0.435 373 L N 1.446 122.754 121.223 0.141 0.000 2.043 373 L HA -0.209 4.129 4.340 -0.002 0.000 0.212 373 L C 2.499 179.405 176.870 0.060 0.000 1.075 373 L CA 1.907 56.845 54.840 0.164 0.000 0.752 373 L CB -0.997 41.083 42.059 0.036 0.000 0.891 373 L HN 0.276 nan 8.230 nan 0.000 0.432 374 R N -0.325 120.101 120.500 -0.124 0.000 2.061 374 R HA -0.146 4.192 4.340 -0.002 0.000 0.230 374 R C 2.092 178.276 176.300 -0.194 0.000 1.140 374 R CA 1.704 57.572 56.100 -0.386 0.000 0.940 374 R CB -0.135 29.870 30.300 -0.491 0.000 0.839 374 R HN 0.462 nan 8.270 nan 0.000 0.429 375 E N -0.256 119.886 120.200 -0.097 0.000 2.107 375 E HA -0.188 4.160 4.350 -0.002 0.000 0.191 375 E C 1.841 178.387 176.600 -0.090 0.000 0.982 375 E CA 1.132 57.492 56.400 -0.065 0.000 0.809 375 E CB 0.069 29.742 29.700 -0.045 0.000 0.756 375 E HN 0.490 nan 8.360 nan 0.000 0.459 376 E N -0.644 119.483 120.200 -0.121 0.000 2.216 376 E HA -0.021 4.327 4.350 -0.002 0.000 0.192 376 E C 0.857 177.132 176.600 -0.541 0.000 0.973 376 E CA 0.396 56.571 56.400 -0.375 0.000 0.851 376 E CB 0.331 29.707 29.700 -0.539 0.000 0.804 376 E HN 0.145 nan 8.360 nan 0.000 0.477 377 F N -1.220 118.722 119.950 -0.013 0.000 2.767 377 F HA 0.362 4.888 4.527 -0.002 0.000 0.323 377 F C 1.168 176.992 175.800 0.040 0.000 1.091 377 F CA 0.239 58.246 58.000 0.011 0.000 1.192 377 F CB 1.574 40.581 39.000 0.011 0.000 1.056 377 F HN 0.086 nan 8.300 nan 0.000 0.571 378 G N 1.627 110.527 108.800 0.167 0.000 2.198 378 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 378 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 378 G C -0.281 174.828 174.900 0.348 0.000 1.025 378 G CA 0.217 45.465 45.100 0.246 0.000 0.769 378 G HN 0.174 nan 8.290 nan 0.000 0.507 379 V N 0.540 120.557 119.914 0.172 0.000 2.370 379 V HA 0.536 4.654 4.120 -0.002 0.000 0.283 379 V C -0.332 175.781 176.094 0.031 0.000 1.023 379 V CA -0.871 61.535 62.300 0.178 0.000 0.857 379 V CB 1.126 33.010 31.823 0.102 0.000 0.985 379 V HN 0.242 nan 8.190 nan 0.000 0.443 380 Y N 3.646 124.008 120.300 0.103 0.000 2.417 380 Y HA 0.717 5.266 4.550 -0.002 0.000 0.336 380 Y C 0.492 176.407 175.900 0.024 0.000 0.961 380 Y CA -0.273 57.876 58.100 0.082 0.000 1.215 380 Y CB 1.565 40.093 38.460 0.114 0.000 1.120 380 Y HN 0.730 nan 8.280 nan 0.000 0.499 381 A N 2.363 125.241 122.820 0.098 0.000 2.346 381 A HA 0.836 5.154 4.320 -0.002 0.000 0.313 381 A C -0.878 176.757 177.584 0.085 0.000 1.140 381 A CA -0.794 51.292 52.037 0.082 0.000 0.826 381 A CB 0.770 19.807 19.000 0.062 0.000 1.332 381 A HN 0.412 nan 8.150 nan 0.000 0.457 382 V N 0.922 120.882 119.914 0.076 0.000 2.775 382 V HA 0.330 4.448 4.120 -0.002 0.000 0.299 382 V C 1.733 177.867 176.094 0.066 0.000 1.062 382 V CA 0.558 62.896 62.300 0.064 0.000 1.063 382 V CB 1.020 32.864 31.823 0.035 0.000 0.994 382 V HN 1.186 nan 8.190 nan 0.000 0.483 383 A N 3.111 125.965 122.820 0.056 0.000 2.076 383 A HA -0.127 4.191 4.320 -0.002 0.000 0.220 383 A C 2.224 179.848 177.584 0.066 0.000 1.160 383 A CA 1.822 53.890 52.037 0.051 0.000 0.653 383 A CB -0.566 18.457 19.000 0.039 0.000 0.801 383 A HN 1.103 nan 8.150 nan 0.000 0.455 384 S N -1.772 113.986 115.700 0.096 0.000 2.555 384 S HA 0.308 4.776 4.470 -0.002 0.000 0.230 384 S C 1.478 176.168 174.600 0.149 0.000 0.978 384 S CA 1.120 59.416 58.200 0.160 0.000 0.934 384 S CB -0.533 62.813 63.200 0.244 0.000 0.766 384 S HN 1.936 nan 8.310 nan 0.000 0.533 385 G N 1.203 110.067 108.800 0.108 0.000 2.157 385 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.248 385 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.248 385 G C 0.070 175.069 174.900 0.164 0.000 0.979 385 G CA 0.067 45.217 45.100 0.082 0.000 0.650 385 G HN 0.707 nan 8.290 nan 0.000 0.529 386 R N 0.315 120.956 120.500 0.235 0.000 2.401 386 R HA 0.465 4.804 4.340 -0.002 0.000 0.299 386 R C -0.265 176.123 176.300 0.147 0.000 1.064 386 R CA -0.024 56.215 56.100 0.232 0.000 1.000 386 R CB 0.527 30.852 30.300 0.041 0.000 0.973 386 R HN 0.087 nan 8.270 nan 0.000 0.438 387 V N 4.259 124.281 119.914 0.179 0.000 2.628 387 V HA 0.138 4.257 4.120 -0.002 0.000 0.306 387 V C -0.164 176.035 176.094 0.175 0.000 1.045 387 V CA -1.012 61.352 62.300 0.108 0.000 0.905 387 V CB 1.831 33.649 31.823 -0.008 0.000 0.997 387 V HN 0.725 nan 8.190 nan 0.000 0.436 388 N N 3.203 121.972 118.700 0.116 0.000 2.439 388 N HA 0.153 4.891 4.740 -0.002 0.000 0.243 388 N C 0.647 176.064 175.510 -0.155 0.000 1.088 388 N CA 0.028 53.104 53.050 0.043 0.000 0.940 388 N CB 1.354 39.839 38.487 -0.004 0.000 1.180 388 N HN 0.390 nan 8.380 nan 0.000 0.505 389 V N 3.160 122.957 119.914 -0.196 0.000 2.515 389 V HA -0.175 3.943 4.120 -0.002 0.000 0.250 389 V C 2.113 178.074 176.094 -0.222 0.000 1.058 389 V CA 1.978 64.123 62.300 -0.257 0.000 1.064 389 V CB -0.931 30.773 31.823 -0.199 0.000 0.675 389 V HN 0.767 nan 8.190 nan 0.000 0.461 390 A N 0.352 123.036 122.820 -0.227 0.000 2.216 390 A HA 0.062 4.380 4.320 -0.002 0.000 0.214 390 A C 2.097 179.505 177.584 -0.295 0.000 1.160 390 A CA 1.355 53.262 52.037 -0.218 0.000 0.725 390 A CB -0.574 18.336 19.000 -0.151 0.000 0.784 390 A HN 0.557 nan 8.150 nan 0.000 0.472 391 G N -1.433 107.218 108.800 -0.249 0.000 3.126 391 G HA2 0.370 4.329 3.960 -0.002 0.000 0.224 391 G HA3 0.370 4.329 3.960 -0.002 0.000 0.224 391 G C 0.500 175.278 174.900 -0.204 0.000 1.142 391 G CA -0.375 44.584 45.100 -0.235 0.000 0.759 391 G HN 0.422 nan 8.290 nan 0.000 0.550 392 M N 0.683 120.159 119.600 -0.208 0.000 2.255 392 M HA 0.470 4.949 4.480 -0.002 0.000 0.336 392 M C -0.240 175.980 176.300 -0.133 0.000 1.135 392 M CA 0.346 55.542 55.300 -0.173 0.000 1.145 392 M CB 1.742 34.212 32.600 -0.217 0.000 1.473 392 M HN -0.112 nan 8.290 nan 0.000 0.462 393 T N 1.032 115.532 114.554 -0.089 0.000 2.894 393 T HA 0.316 4.664 4.350 -0.002 0.000 0.309 393 T C -2.174 172.505 174.700 -0.034 0.000 1.208 393 T CA -1.134 60.926 62.100 -0.067 0.000 1.016 393 T CB 2.003 70.830 68.868 -0.069 0.000 1.192 393 T HN 0.307 nan 8.240 nan 0.000 0.491 394 P HA -0.085 nan 4.420 nan 0.000 0.216 394 P C 0.778 178.075 177.300 -0.004 0.000 1.150 394 P CA 1.110 64.206 63.100 -0.007 0.000 0.843 394 P CB 0.244 31.941 31.700 -0.004 0.000 0.787 395 D N -1.394 119.002 120.400 -0.006 0.000 2.194 395 D HA -0.078 4.561 4.640 -0.002 0.000 0.204 395 D C 1.356 177.659 176.300 0.005 0.000 0.964 395 D CA 1.004 55.005 54.000 0.001 0.000 0.846 395 D CB -0.556 40.245 40.800 0.002 0.000 0.962 395 D HN 0.343 nan 8.370 nan 0.000 0.490 396 N N -0.108 118.591 118.700 -0.002 0.000 2.299 396 N HA -0.022 4.717 4.740 -0.002 0.000 0.187 396 N C 1.461 176.974 175.510 0.005 0.000 1.099 396 N CA 0.100 53.153 53.050 0.005 0.000 0.867 396 N CB -0.190 38.297 38.487 -0.000 0.000 0.974 396 N HN -0.032 nan 8.380 nan 0.000 0.477 397 M N 1.028 120.631 119.600 0.004 0.000 2.086 397 M HA 0.170 4.648 4.480 -0.002 0.000 0.261 397 M C 1.931 178.247 176.300 0.027 0.000 1.067 397 M CA 1.504 56.817 55.300 0.022 0.000 1.116 397 M CB -0.634 31.984 32.600 0.029 0.000 1.348 397 M HN 0.253 nan 8.290 nan 0.000 0.407 398 A N 0.726 123.555 122.820 0.016 0.000 1.877 398 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 398 A C -0.283 177.304 177.584 0.005 0.000 1.186 398 A CA 1.689 53.730 52.037 0.008 0.000 0.620 398 A CB -2.334 16.670 19.000 0.007 0.000 0.822 398 A HN 0.501 nan 8.150 nan 0.000 0.443 399 P HA -0.154 nan 4.420 nan 0.000 0.217 399 P C 1.894 179.194 177.300 -0.000 0.000 1.150 399 P CA 1.075 64.188 63.100 0.022 0.000 0.832 399 P CB -0.258 31.470 31.700 0.047 0.000 0.787 400 L N -0.344 120.885 121.223 0.008 0.000 2.012 400 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 400 L C 2.130 178.986 176.870 -0.023 0.000 1.073 400 L CA 2.102 56.943 54.840 0.001 0.000 0.748 400 L CB -0.961 41.108 42.059 0.016 0.000 0.891 400 L HN -0.020 nan 8.230 nan 0.000 0.431 401 C N 0.449 119.745 119.300 -0.006 0.000 2.440 401 C HA -0.090 4.368 4.460 -0.002 0.000 0.278 401 C C 2.509 177.430 174.990 -0.115 0.000 1.295 401 C CA 0.734 59.716 59.018 -0.060 0.000 1.738 401 C CB -0.840 26.863 27.740 -0.063 0.000 1.987 401 C HN 0.588 nan 8.230 nan 0.000 0.492 402 E N 1.158 121.301 120.200 -0.095 0.000 2.077 402 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 402 E C 2.363 178.810 176.600 -0.254 0.000 0.989 402 E CA 1.399 57.730 56.400 -0.114 0.000 0.800 402 E CB -0.236 29.435 29.700 -0.049 0.000 0.746 402 E HN 0.680 nan 8.360 nan 0.000 0.452 403 A N 1.122 123.723 122.820 -0.367 0.000 1.902 403 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 403 A C 2.170 179.373 177.584 -0.635 0.000 1.181 403 A CA 1.128 52.648 52.037 -0.862 0.000 0.623 403 A CB -0.561 18.042 19.000 -0.661 0.000 0.818 403 A HN 0.132 nan 8.150 nan 0.000 0.443 404 I N -0.267 120.116 120.570 -0.312 0.000 2.179 404 I HA -0.158 4.010 4.170 -0.002 0.000 0.242 404 I C 1.261 177.289 176.117 -0.148 0.000 1.088 404 I CA 0.331 61.517 61.300 -0.188 0.000 1.357 404 I CB -0.505 37.413 38.000 -0.138 0.000 1.051 404 I HN 0.083 nan 8.210 nan 0.000 0.409 408 V N -0.231 119.662 119.914 -0.035 0.000 3.471 408 V HA 0.417 4.536 4.120 -0.002 0.000 0.258 408 V C 0.846 176.967 176.094 0.045 0.000 1.192 408 V CA 0.677 63.003 62.300 0.043 0.000 1.116 408 V CB -1.077 30.776 31.823 0.049 0.000 0.792 408 V HN 0.564 nan 8.190 nan 0.000 0.459 409 L N 0.000 121.246 121.223 0.039 0.000 2.949 409 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 409 L CA 0.000 54.877 54.840 0.061 0.000 0.813 409 L CB 0.000 42.120 42.059 0.103 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502