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 1vi6_1_A DATA FIRST_RESID 5 DATA SEQUENCE EYEYLVPPDD YLAAGVHIGT QIKTGDMKKF IFKVRQDGLY VLDIRKLDER DATA SEQUENCE IRVAAKFLSR YEPSKILLVA ARQYAHKPVQ MFSKVVGSDY IVGRFIPGTL DATA SEQUENCE TNPMLSEYRE PEVVFVNDPA IDKQAVSEAT AVGIPVVALC DSNNSSADVD DATA SEQUENCE LVIPTNNKGR RALAIVYWLL AREIAKIRGQ DFTYSIEDFE AEL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.637 176.600 0.062 0.000 1.382 5 E CA 0.000 56.442 56.400 0.070 0.000 0.976 5 E CB 0.000 29.735 29.700 0.058 0.000 0.812 6 Y N 2.142 122.413 120.300 -0.049 0.000 2.319 6 Y HA 0.294 4.844 4.550 -0.000 0.000 0.328 6 Y C -0.313 175.481 175.900 -0.177 0.000 1.133 6 Y CA -0.066 57.937 58.100 -0.163 0.000 1.265 6 Y CB 1.198 39.474 38.460 -0.307 0.000 1.218 6 Y HN 0.541 nan 8.280 nan 0.000 0.508 7 E N 6.082 125.780 120.200 -0.838 0.000 2.081 7 E HA 0.137 4.487 4.350 -0.000 0.000 0.276 7 E C -1.385 174.855 176.600 -0.600 0.000 0.950 7 E CA -0.444 55.662 56.400 -0.489 0.000 0.776 7 E CB 0.733 30.235 29.700 -0.330 0.000 1.094 7 E HN 0.580 nan 8.360 nan 0.000 0.402 8 Y N 1.456 121.729 120.300 -0.044 0.000 2.298 8 Y HA 0.053 4.603 4.550 0.000 0.000 0.329 8 Y C 1.552 177.484 175.900 0.054 0.000 1.293 8 Y CA -0.368 57.837 58.100 0.175 0.000 1.388 8 Y CB 0.681 39.317 38.460 0.294 0.000 1.309 8 Y HN 0.486 nan 8.280 nan 0.000 0.544 9 L N 1.246 122.630 121.223 0.268 0.000 2.275 9 L HA -0.011 4.329 4.340 -0.000 0.000 0.215 9 L C 0.063 176.956 176.870 0.038 0.000 1.119 9 L CA 0.428 55.329 54.840 0.102 0.000 0.790 9 L CB -0.373 41.751 42.059 0.108 0.000 0.919 9 L HN 0.499 nan 8.230 nan 0.000 0.443 10 V N -6.441 113.467 119.914 -0.010 0.000 3.188 10 V HA 0.538 4.658 4.120 -0.000 0.000 0.305 10 V C -2.825 173.206 176.094 -0.105 0.000 1.232 10 V CA -2.511 59.735 62.300 -0.089 0.000 1.043 10 V CB 1.310 33.005 31.823 -0.213 0.000 1.068 10 V HN -0.248 nan 8.190 nan 0.000 0.439 11 P HA 0.236 nan 4.420 nan 0.000 0.262 11 P C -2.233 174.945 177.300 -0.203 0.000 1.182 11 P CA -0.628 62.414 63.100 -0.096 0.000 0.761 11 P CB 0.174 31.829 31.700 -0.074 0.000 0.795 12 P HA -0.236 nan 4.420 nan 0.000 0.217 12 P C 0.802 177.971 177.300 -0.218 0.000 1.151 12 P CA 1.535 64.384 63.100 -0.419 0.000 0.849 12 P CB -0.023 31.321 31.700 -0.593 0.000 0.787 13 D N -1.068 119.230 120.400 -0.171 0.000 2.218 13 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 13 D C 1.422 177.661 176.300 -0.102 0.000 0.976 13 D CA 1.043 54.968 54.000 -0.124 0.000 0.853 13 D CB -0.720 40.025 40.800 -0.092 0.000 0.939 13 D HN 0.185 nan 8.370 nan 0.000 0.481 14 D N -0.699 119.623 120.400 -0.129 0.000 2.144 14 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 14 D C 1.901 178.156 176.300 -0.075 0.000 0.978 14 D CA 0.725 54.646 54.000 -0.132 0.000 0.833 14 D CB -0.397 40.285 40.800 -0.195 0.000 0.961 14 D HN 0.393 nan 8.370 nan 0.000 0.470 15 Y N 0.552 120.799 120.300 -0.087 0.000 2.145 15 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 15 Y C 2.354 178.210 175.900 -0.073 0.000 1.145 15 Y CA 0.447 58.509 58.100 -0.064 0.000 1.148 15 Y CB -0.054 38.343 38.460 -0.105 0.000 0.981 15 Y HN -0.064 nan 8.280 nan 0.000 0.507 16 L N -0.860 120.355 121.223 -0.012 0.000 2.046 16 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 16 L C 2.730 179.629 176.870 0.047 0.000 1.077 16 L CA 0.962 55.694 54.840 -0.180 0.000 0.747 16 L CB -0.858 41.000 42.059 -0.336 0.000 0.896 16 L HN 0.203 nan 8.230 nan 0.000 0.432 17 A N 0.170 122.999 122.820 0.014 0.000 1.972 17 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 17 A C 2.439 180.052 177.584 0.048 0.000 1.169 17 A CA 1.691 53.742 52.037 0.024 0.000 0.635 17 A CB -0.555 18.434 19.000 -0.018 0.000 0.810 17 A HN 0.410 nan 8.150 nan 0.000 0.446 18 A N -1.809 121.051 122.820 0.068 0.000 2.119 18 A HA 0.382 4.702 4.320 -0.000 0.000 0.216 18 A C 1.892 179.541 177.584 0.109 0.000 1.152 18 A CA 1.298 53.379 52.037 0.074 0.000 0.708 18 A CB -0.915 18.141 19.000 0.094 0.000 0.805 18 A HN 1.916 nan 8.150 nan 0.000 0.460 19 G N -0.851 108.061 108.800 0.186 0.000 2.147 19 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 19 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 19 G C 1.022 176.013 174.900 0.153 0.000 1.005 19 G CA 0.924 46.130 45.100 0.176 0.000 0.713 19 G HN 1.513 nan 8.290 nan 0.000 0.515 20 V N -2.072 117.980 119.914 0.231 0.000 2.759 20 V HA -0.043 4.077 4.120 -0.000 0.000 0.256 20 V C 2.183 178.345 176.094 0.113 0.000 1.080 20 V CA 2.528 64.908 62.300 0.133 0.000 1.101 20 V CB -0.999 30.885 31.823 0.103 0.000 0.698 20 V HN 0.882 nan 8.190 nan 0.000 0.477 21 H N -0.776 118.286 119.070 -0.014 0.000 2.548 21 H HA 0.353 4.909 4.556 -0.000 0.000 0.268 21 H C 0.733 176.078 175.328 0.029 0.000 0.975 21 H CA -0.194 55.847 56.048 -0.012 0.000 1.195 21 H CB -0.210 29.536 29.762 -0.027 0.000 1.397 21 H HN 0.379 nan 8.280 nan 0.000 0.572 22 I N 3.480 123.837 120.570 -0.354 0.000 2.406 22 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 22 I C 1.169 177.242 176.117 -0.072 0.000 1.101 22 I CA 0.159 61.298 61.300 -0.268 0.000 1.334 22 I CB 0.182 38.027 38.000 -0.258 0.000 1.421 22 I HN 0.468 nan 8.210 nan 0.000 0.513 23 G N 5.604 114.401 108.800 -0.005 0.000 2.582 23 G HA2 0.550 4.510 3.960 -0.000 0.000 0.232 23 G HA3 0.550 4.510 3.960 -0.000 0.000 0.232 23 G C 0.213 175.151 174.900 0.063 0.000 1.458 23 G CA 0.139 45.275 45.100 0.058 0.000 1.062 23 G HN 0.574 nan 8.290 nan 0.000 0.566 24 T N -3.793 110.830 114.554 0.115 0.000 2.804 24 T HA 0.367 4.717 4.350 -0.000 0.000 0.272 24 T C 0.702 175.497 174.700 0.159 0.000 0.986 24 T CA -0.505 61.655 62.100 0.101 0.000 0.999 24 T CB 1.580 70.498 68.868 0.084 0.000 1.307 24 T HN 0.227 nan 8.240 nan 0.000 0.586 25 Q N -0.312 119.556 119.800 0.112 0.000 2.451 25 Q HA 0.310 4.650 4.340 -0.000 0.000 0.206 25 Q C 0.189 176.347 176.000 0.263 0.000 0.947 25 Q CA 0.423 56.285 55.803 0.098 0.000 0.937 25 Q CB -0.119 28.642 28.738 0.039 0.000 1.025 25 Q HN 0.605 nan 8.270 nan 0.000 0.511 26 I N 0.868 121.596 120.570 0.263 0.000 2.493 26 I HA 0.288 4.458 4.170 -0.000 0.000 0.298 26 I C -0.071 176.077 176.117 0.051 0.000 0.998 26 I CA -0.663 60.752 61.300 0.191 0.000 1.137 26 I CB 1.755 39.803 38.000 0.081 0.000 1.310 26 I HN -0.243 nan 8.210 nan 0.000 0.445 27 K N 4.391 124.687 120.400 -0.173 0.000 2.397 27 K HA 0.567 4.887 4.320 -0.000 0.000 0.253 27 K C -0.773 175.698 176.600 -0.214 0.000 0.932 27 K CA -0.444 55.573 56.287 -0.450 0.000 0.795 27 K CB 1.892 33.727 32.500 -1.107 0.000 1.159 27 K HN 0.766 nan 8.250 nan 0.000 0.424 28 T N 0.140 114.603 114.554 -0.152 0.000 2.952 28 T HA 0.362 4.712 4.350 -0.000 0.000 0.286 28 T C 1.241 175.888 174.700 -0.089 0.000 1.024 28 T CA -0.502 61.546 62.100 -0.087 0.000 1.029 28 T CB 1.601 70.442 68.868 -0.045 0.000 1.094 28 T HN 0.618 nan 8.240 nan 0.000 0.515 29 G N 0.221 108.983 108.800 -0.065 0.000 2.422 29 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 29 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 29 G C 1.097 175.960 174.900 -0.062 0.000 1.146 29 G CA 0.881 45.943 45.100 -0.064 0.000 0.769 29 G HN 0.833 nan 8.290 nan 0.000 0.547 30 D N -0.352 120.024 120.400 -0.039 0.000 2.178 30 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 30 D C 2.349 178.649 176.300 0.001 0.000 0.980 30 D CA 0.752 54.740 54.000 -0.019 0.000 0.842 30 D CB 0.006 40.810 40.800 0.008 0.000 0.948 30 D HN 0.144 nan 8.370 nan 0.000 0.472 31 M N -0.152 119.456 119.600 0.013 0.000 2.502 31 M HA 0.085 4.565 4.480 -0.000 0.000 0.243 31 M C 1.635 177.936 176.300 0.001 0.000 1.130 31 M CA 0.392 55.746 55.300 0.090 0.000 1.055 31 M CB -0.132 32.512 32.600 0.074 0.000 1.457 31 M HN -0.001 nan 8.290 nan 0.000 0.488 32 K N 1.409 121.756 120.400 -0.089 0.000 2.089 32 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 32 K C 1.777 178.299 176.600 -0.130 0.000 1.048 32 K CA 1.727 57.947 56.287 -0.113 0.000 0.926 32 K CB -0.278 32.153 32.500 -0.115 0.000 0.714 32 K HN 0.468 nan 8.250 nan 0.000 0.448 33 K N -0.200 120.048 120.400 -0.254 0.000 2.442 33 K HA -0.105 4.215 4.320 -0.000 0.000 0.198 33 K C 0.956 177.309 176.600 -0.411 0.000 1.044 33 K CA 1.237 57.297 56.287 -0.377 0.000 0.948 33 K CB -0.004 32.169 32.500 -0.545 0.000 0.762 33 K HN 0.042 nan 8.250 nan 0.000 0.472 34 F N 1.252 121.193 119.950 -0.014 0.000 2.704 34 F HA 0.375 4.902 4.527 -0.000 0.000 0.304 34 F C 0.627 176.451 175.800 0.039 0.000 1.094 34 F CA -0.884 57.116 58.000 0.001 0.000 1.275 34 F CB 0.337 39.327 39.000 -0.017 0.000 1.073 34 F HN -0.158 nan 8.300 nan 0.000 0.586 35 I N 0.492 121.164 120.570 0.170 0.000 2.352 35 I HA -0.018 4.152 4.170 -0.000 0.000 0.290 35 I C 1.122 177.357 176.117 0.197 0.000 1.036 35 I CA -0.318 61.085 61.300 0.171 0.000 1.336 35 I CB 0.898 38.948 38.000 0.083 0.000 1.407 35 I HN 0.024 nan 8.210 nan 0.000 0.497 36 F N 7.957 127.962 119.950 0.093 0.000 2.187 36 F HA -0.011 4.516 4.527 -0.000 0.000 0.295 36 F C 1.001 176.847 175.800 0.076 0.000 1.091 36 F CA 0.989 59.033 58.000 0.073 0.000 1.308 36 F CB 0.168 39.212 39.000 0.074 0.000 1.030 36 F HN 0.479 nan 8.300 nan 0.000 0.487 37 K N -1.692 118.754 120.400 0.077 0.000 2.680 37 K HA 0.483 4.803 4.320 -0.000 0.000 0.295 37 K C -2.074 174.601 176.600 0.125 0.000 1.052 37 K CA -0.947 55.326 56.287 -0.022 0.000 0.863 37 K CB 1.552 33.959 32.500 -0.156 0.000 1.549 37 K HN -0.179 nan 8.250 nan 0.000 0.391 38 V N 1.243 121.185 119.914 0.047 0.000 2.495 38 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 38 V C -0.761 175.278 176.094 -0.092 0.000 1.031 38 V CA -0.655 61.600 62.300 -0.075 0.000 0.871 38 V CB 1.543 33.262 31.823 -0.173 0.000 0.988 38 V HN 0.741 nan 8.190 nan 0.000 0.432 39 R N 3.648 124.077 120.500 -0.117 0.000 2.637 39 R HA 0.301 4.641 4.340 -0.000 0.000 0.269 39 R C 1.177 177.420 176.300 -0.095 0.000 1.089 39 R CA -0.256 55.802 56.100 -0.070 0.000 1.177 39 R CB 0.564 30.834 30.300 -0.050 0.000 1.091 39 R HN 0.784 nan 8.270 nan 0.000 0.540 40 Q N 0.843 120.609 119.800 -0.057 0.000 2.226 40 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 40 Q C 0.784 176.746 176.000 -0.063 0.000 0.975 40 Q CA 1.486 57.256 55.803 -0.054 0.000 0.866 40 Q CB 0.013 28.732 28.738 -0.031 0.000 0.915 40 Q HN 0.616 nan 8.270 nan 0.000 0.440 41 D N -0.851 119.511 120.400 -0.064 0.000 2.338 41 D HA 0.008 4.648 4.640 -0.000 0.000 0.239 41 D C 1.115 177.358 176.300 -0.094 0.000 1.095 41 D CA 0.811 54.773 54.000 -0.063 0.000 0.888 41 D CB -0.023 40.749 40.800 -0.047 0.000 0.899 41 D HN 0.319 nan 8.370 nan 0.000 0.525 42 G N 0.150 108.864 108.800 -0.144 0.000 2.205 42 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.261 42 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.261 42 G C 0.195 174.891 174.900 -0.340 0.000 0.980 42 G CA 0.278 45.244 45.100 -0.224 0.000 0.632 42 G HN 0.430 nan 8.290 nan 0.000 0.533 43 L N 0.752 121.835 121.223 -0.234 0.000 2.367 43 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 43 L C 0.638 177.362 176.870 -0.244 0.000 1.129 43 L CA -0.984 53.743 54.840 -0.189 0.000 0.839 43 L CB 0.385 42.393 42.059 -0.084 0.000 1.133 43 L HN 0.109 nan 8.230 nan 0.000 0.453 44 Y N 2.211 122.517 120.300 0.011 0.000 2.309 44 Y HA 0.277 4.827 4.550 -0.000 0.000 0.327 44 Y C 0.344 176.266 175.900 0.037 0.000 1.172 44 Y CA -0.303 57.814 58.100 0.028 0.000 1.280 44 Y CB 1.202 39.680 38.460 0.030 0.000 1.234 44 Y HN 0.168 nan 8.280 nan 0.000 0.512 45 V N 5.320 125.377 119.914 0.238 0.000 2.459 45 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 45 V C -0.049 176.196 176.094 0.252 0.000 1.029 45 V CA -1.050 61.376 62.300 0.210 0.000 0.874 45 V CB 1.273 33.255 31.823 0.266 0.000 0.985 45 V HN 0.573 nan 8.190 nan 0.000 0.438 46 L N 2.930 124.267 121.223 0.190 0.000 2.421 46 L HA 0.454 4.794 4.340 -0.000 0.000 0.263 46 L C 0.377 177.334 176.870 0.145 0.000 1.122 46 L CA -0.443 54.496 54.840 0.165 0.000 0.804 46 L CB 0.748 42.857 42.059 0.083 0.000 1.150 46 L HN 0.564 nan 8.230 nan 0.000 0.457 47 D N 1.979 122.460 120.400 0.134 0.000 2.336 47 D HA 0.110 4.750 4.640 -0.000 0.000 0.249 47 D C 1.018 177.281 176.300 -0.063 0.000 1.213 47 D CA -0.251 53.778 54.000 0.048 0.000 0.870 47 D CB 1.097 41.986 40.800 0.148 0.000 1.076 47 D HN 0.488 nan 8.370 nan 0.000 0.483 48 I N 1.796 122.280 120.570 -0.142 0.000 2.676 48 I HA -0.094 4.076 4.170 -0.000 0.000 0.259 48 I C 2.040 178.095 176.117 -0.103 0.000 1.194 48 I CA 0.334 61.511 61.300 -0.205 0.000 1.473 48 I CB -0.046 37.803 38.000 -0.251 0.000 1.096 48 I HN 0.134 nan 8.210 nan 0.000 0.443 49 R N 1.962 122.405 120.500 -0.095 0.000 2.066 49 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 49 R C 2.223 178.341 176.300 -0.303 0.000 1.131 49 R CA 1.493 57.391 56.100 -0.336 0.000 0.955 49 R CB -0.198 29.867 30.300 -0.391 0.000 0.851 49 R HN 0.201 nan 8.270 nan 0.000 0.432 50 K N 0.444 120.761 120.400 -0.138 0.000 2.057 50 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 50 K C 1.971 178.505 176.600 -0.111 0.000 1.049 50 K CA 1.120 57.383 56.287 -0.040 0.000 0.931 50 K CB -0.672 31.928 32.500 0.167 0.000 0.714 50 K HN 0.207 nan 8.250 nan 0.000 0.440 51 L N 2.006 123.124 121.223 -0.176 0.000 2.012 51 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 51 L C 1.873 178.655 176.870 -0.147 0.000 1.073 51 L CA 2.074 56.777 54.840 -0.228 0.000 0.748 51 L CB -0.825 41.044 42.059 -0.316 0.000 0.891 51 L HN 0.169 nan 8.230 nan 0.000 0.431 52 D N -0.904 119.434 120.400 -0.102 0.000 2.104 52 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 52 D C 1.994 178.366 176.300 0.119 0.000 0.994 52 D CA 1.651 55.727 54.000 0.127 0.000 0.830 52 D CB -0.007 41.014 40.800 0.367 0.000 0.959 52 D HN 0.569 nan 8.370 nan 0.000 0.452 53 E N -0.443 119.797 120.200 0.068 0.000 2.085 53 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 53 E C 2.255 178.870 176.600 0.025 0.000 0.994 53 E CA 0.631 57.078 56.400 0.079 0.000 0.801 53 E CB 0.036 29.761 29.700 0.042 0.000 0.743 53 E HN 0.214 nan 8.360 nan 0.000 0.453 54 R N 0.489 120.971 120.500 -0.030 0.000 2.115 54 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 54 R C 2.287 178.540 176.300 -0.078 0.000 1.100 54 R CA 0.696 56.750 56.100 -0.077 0.000 0.980 54 R CB -0.447 29.754 30.300 -0.165 0.000 0.875 54 R HN 0.304 nan 8.270 nan 0.000 0.445 55 I N 0.466 121.009 120.570 -0.045 0.000 2.252 55 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 55 I C 2.403 178.512 176.117 -0.013 0.000 1.102 55 I CA 1.204 62.486 61.300 -0.029 0.000 1.385 55 I CB -0.176 37.847 38.000 0.039 0.000 1.064 55 I HN 0.104 nan 8.210 nan 0.000 0.414 56 R N 0.093 120.602 120.500 0.014 0.000 2.073 56 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 56 R C 2.295 178.602 176.300 0.012 0.000 1.134 56 R CA 1.276 57.383 56.100 0.012 0.000 0.952 56 R CB -0.556 29.760 30.300 0.028 0.000 0.850 56 R HN 0.185 nan 8.270 nan 0.000 0.433 57 V N 1.102 121.024 119.914 0.013 0.000 2.295 57 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 57 V C 2.437 178.559 176.094 0.046 0.000 1.049 57 V CA 2.011 64.329 62.300 0.031 0.000 1.024 57 V CB -0.714 31.118 31.823 0.016 0.000 0.648 57 V HN 0.437 nan 8.190 nan 0.000 0.447 58 A N -0.105 122.697 122.820 -0.030 0.000 1.933 58 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 58 A C 2.417 180.025 177.584 0.041 0.000 1.175 58 A CA 2.041 54.038 52.037 -0.066 0.000 0.628 58 A CB -0.735 18.128 19.000 -0.228 0.000 0.814 58 A HN 0.574 nan 8.150 nan 0.000 0.444 59 A N -0.163 122.672 122.820 0.025 0.000 1.902 59 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 59 A C 2.124 179.752 177.584 0.074 0.000 1.181 59 A CA 1.792 53.855 52.037 0.042 0.000 0.623 59 A CB -0.390 18.605 19.000 -0.009 0.000 0.818 59 A HN 0.547 nan 8.150 nan 0.000 0.443 60 K N -1.698 118.748 120.400 0.077 0.000 2.062 60 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 60 K C 1.800 178.476 176.600 0.128 0.000 1.051 60 K CA 1.339 57.671 56.287 0.076 0.000 0.941 60 K CB -0.320 32.216 32.500 0.060 0.000 0.719 60 K HN 0.494 nan 8.250 nan 0.000 0.440 61 F N 2.025 121.994 119.950 0.032 0.000 2.069 61 F HA -0.209 4.318 4.527 0.000 0.000 0.298 61 F C 1.829 177.742 175.800 0.188 0.000 1.113 61 F CA 1.476 59.527 58.000 0.083 0.000 1.214 61 F CB -0.156 38.864 39.000 0.033 0.000 0.978 61 F HN -0.116 nan 8.300 nan 0.000 0.474 62 L N -0.018 121.436 121.223 0.385 0.000 2.201 62 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 62 L C 2.472 179.500 176.870 0.263 0.000 1.105 62 L CA 1.216 56.246 54.840 0.317 0.000 0.775 62 L CB -0.865 41.343 42.059 0.247 0.000 0.913 62 L HN 0.321 nan 8.230 nan 0.000 0.440 63 S N -0.869 114.925 115.700 0.156 0.000 2.603 63 S HA -0.032 4.438 4.470 -0.000 0.000 0.229 63 S C 1.753 176.379 174.600 0.042 0.000 0.972 63 S CA 0.135 58.387 58.200 0.088 0.000 0.935 63 S CB -0.173 63.050 63.200 0.038 0.000 0.769 63 S HN 0.335 nan 8.310 nan 0.000 0.536 64 R N 0.183 120.691 120.500 0.015 0.000 2.310 64 R HA 0.282 4.622 4.340 -0.000 0.000 0.202 64 R C -0.848 175.230 176.300 -0.369 0.000 0.933 64 R CA 0.180 56.158 56.100 -0.204 0.000 1.054 64 R CB -0.219 29.857 30.300 -0.373 0.000 0.985 64 R HN 0.516 nan 8.270 nan 0.000 0.489 65 Y N -0.110 120.154 120.300 -0.060 0.000 2.485 65 Y HA 0.079 4.629 4.550 0.000 0.000 0.345 65 Y C 0.195 176.098 175.900 0.006 0.000 0.998 65 Y CA -1.406 56.678 58.100 -0.027 0.000 1.059 65 Y CB 1.181 39.639 38.460 -0.004 0.000 1.234 65 Y HN -0.121 nan 8.280 nan 0.000 0.461 66 E N 1.026 121.317 120.200 0.153 0.000 2.344 66 E HA 0.143 4.493 4.350 -0.000 0.000 0.270 66 E C -2.505 174.177 176.600 0.137 0.000 1.021 66 E CA -1.368 55.096 56.400 0.106 0.000 0.887 66 E CB 1.014 30.756 29.700 0.070 0.000 0.997 66 E HN 0.601 nan 8.360 nan 0.000 0.429 67 P HA -0.341 nan 4.420 nan 0.000 0.218 67 P C 1.734 179.109 177.300 0.125 0.000 1.165 67 P CA 2.762 65.938 63.100 0.126 0.000 0.922 67 P CB -0.193 31.565 31.700 0.096 0.000 0.794 68 S N -1.836 113.921 115.700 0.096 0.000 2.465 68 S HA -0.115 4.355 4.470 -0.000 0.000 0.241 68 S C 1.484 176.129 174.600 0.075 0.000 1.000 68 S CA 1.043 59.290 58.200 0.078 0.000 0.964 68 S CB -0.772 62.460 63.200 0.055 0.000 0.763 68 S HN 0.081 nan 8.310 nan 0.000 0.512 69 K N 0.763 121.221 120.400 0.096 0.000 2.417 69 K HA 0.406 4.726 4.320 -0.000 0.000 0.196 69 K C 0.020 176.667 176.600 0.079 0.000 1.023 69 K CA -0.036 56.307 56.287 0.093 0.000 1.122 69 K CB 0.007 32.588 32.500 0.134 0.000 0.850 69 K HN 0.518 nan 8.250 nan 0.000 0.521 70 I N 1.807 122.435 120.570 0.097 0.000 2.336 70 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 70 I C -0.591 175.597 176.117 0.119 0.000 0.991 70 I CA -1.112 60.244 61.300 0.094 0.000 1.227 70 I CB 1.232 39.340 38.000 0.180 0.000 1.366 70 I HN -0.194 nan 8.210 nan 0.000 0.466 71 L N 8.048 129.329 121.223 0.095 0.000 2.319 71 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 71 L C -1.186 175.749 176.870 0.107 0.000 1.005 71 L CA -0.320 54.579 54.840 0.098 0.000 0.828 71 L CB 1.246 43.344 42.059 0.065 0.000 1.227 71 L HN 0.378 nan 8.230 nan 0.000 0.415 72 L N 5.466 126.753 121.223 0.108 0.000 2.325 72 L HA 0.693 5.033 4.340 -0.000 0.000 0.279 72 L C -0.513 176.357 176.870 0.000 0.000 1.054 72 L CA -0.174 54.662 54.840 -0.006 0.000 0.804 72 L CB 1.922 43.918 42.059 -0.105 0.000 1.200 72 L HN 0.395 nan 8.230 nan 0.000 0.436 73 V N 2.003 121.867 119.914 -0.083 0.000 2.709 73 V HA 0.925 5.045 4.120 -0.000 0.000 0.308 73 V C -0.642 175.397 176.094 -0.091 0.000 1.062 73 V CA -0.668 61.608 62.300 -0.040 0.000 0.901 73 V CB 1.747 33.531 31.823 -0.066 0.000 1.003 73 V HN 0.831 nan 8.190 nan 0.000 0.425 74 A N 2.816 125.610 122.820 -0.044 0.000 2.500 74 A HA 0.779 5.099 4.320 -0.000 0.000 0.288 74 A C 0.216 177.835 177.584 0.059 0.000 1.045 74 A CA 0.297 52.324 52.037 -0.016 0.000 0.830 74 A CB 1.407 20.382 19.000 -0.042 0.000 1.337 74 A HN 1.304 nan 8.150 nan 0.000 0.400 75 A N 1.915 124.789 122.820 0.089 0.000 1.984 75 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 75 A C 1.366 179.086 177.584 0.227 0.000 1.173 75 A CA 0.857 52.988 52.037 0.157 0.000 0.673 75 A CB -0.232 18.821 19.000 0.089 0.000 0.830 75 A HN 0.880 nan 8.150 nan 0.000 0.453 76 R N 0.884 121.448 120.500 0.106 0.000 2.486 76 R HA -0.045 4.295 4.340 -0.000 0.000 0.303 76 R C 1.248 177.464 176.300 -0.139 0.000 0.958 76 R CA 0.180 56.280 56.100 0.001 0.000 1.077 76 R CB 0.250 30.557 30.300 0.012 0.000 0.921 76 R HN 0.461 nan 8.270 nan 0.000 0.406 77 Q N 3.924 123.503 119.800 -0.368 0.000 2.077 77 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 77 Q C 0.785 176.525 176.000 -0.433 0.000 0.989 77 Q CA 2.049 57.421 55.803 -0.718 0.000 0.853 77 Q CB -0.202 28.227 28.738 -0.514 0.000 0.907 77 Q HN 0.792 nan 8.270 nan 0.000 0.418 78 Y N -0.490 119.685 120.300 -0.208 0.000 2.574 78 Y HA -0.019 4.531 4.550 -0.000 0.000 0.294 78 Y C 2.027 177.885 175.900 -0.069 0.000 1.142 78 Y CA 0.651 58.686 58.100 -0.109 0.000 1.314 78 Y CB -0.699 37.736 38.460 -0.043 0.000 0.991 78 Y HN 0.200 nan 8.280 nan 0.000 0.555 79 A N -1.777 121.089 122.820 0.076 0.000 2.195 79 A HA 0.005 4.325 4.320 -0.000 0.000 0.210 79 A C 1.722 179.285 177.584 -0.035 0.000 1.165 79 A CA 0.141 52.190 52.037 0.020 0.000 0.806 79 A CB -0.677 18.350 19.000 0.046 0.000 0.847 79 A HN 0.548 nan 8.150 nan 0.000 0.482 80 H N -0.197 118.802 119.070 -0.119 0.000 2.267 80 H HA -0.175 4.381 4.556 -0.000 0.000 0.297 80 H C 2.223 177.407 175.328 -0.240 0.000 1.080 80 H CA 1.570 57.517 56.048 -0.169 0.000 1.278 80 H CB 0.126 29.833 29.762 -0.091 0.000 1.365 80 H HN 0.412 nan 8.280 nan 0.000 0.489 81 K N 0.895 121.276 120.400 -0.031 0.000 2.032 81 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 81 K C -1.006 175.458 176.600 -0.226 0.000 1.048 81 K CA 1.352 57.564 56.287 -0.124 0.000 0.927 81 K CB -0.892 31.573 32.500 -0.059 0.000 0.712 81 K HN 0.169 nan 8.250 nan 0.000 0.441 82 P HA -0.136 nan 4.420 nan 0.000 0.215 82 P C 1.281 178.348 177.300 -0.388 0.000 1.153 82 P CA 0.998 64.021 63.100 -0.129 0.000 0.853 82 P CB 0.065 31.734 31.700 -0.051 0.000 0.788 83 V N -0.288 119.235 119.914 -0.651 0.000 2.295 83 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 83 V C 2.464 178.305 176.094 -0.422 0.000 1.049 83 V CA 1.899 63.825 62.300 -0.624 0.000 1.024 83 V CB -1.254 30.229 31.823 -0.567 0.000 0.648 83 V HN 0.170 nan 8.190 nan 0.000 0.447 84 Q N -1.269 118.204 119.800 -0.544 0.000 2.119 84 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 84 Q C 2.301 178.059 176.000 -0.402 0.000 0.972 84 Q CA 1.301 56.715 55.803 -0.647 0.000 0.847 84 Q CB -0.200 28.184 28.738 -0.590 0.000 0.903 84 Q HN 0.445 nan 8.270 nan 0.000 0.433 85 M N -0.462 118.846 119.600 -0.486 0.000 2.200 85 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 85 M C 2.025 178.035 176.300 -0.484 0.000 1.066 85 M CA 1.104 55.952 55.300 -0.754 0.000 1.127 85 M CB -0.806 30.849 32.600 -1.574 0.000 1.379 85 M HN 0.206 nan 8.290 nan 0.000 0.420 86 F N 1.249 121.047 119.950 -0.253 0.000 2.095 86 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 86 F C 2.355 178.212 175.800 0.095 0.000 1.104 86 F CA 1.713 59.834 58.000 0.202 0.000 1.232 86 F CB -0.426 38.784 39.000 0.351 0.000 0.987 86 F HN 0.075 nan 8.300 nan 0.000 0.475 87 S N 0.291 116.203 115.700 0.353 0.000 2.382 87 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 87 S C 2.035 176.703 174.600 0.113 0.000 1.027 87 S CA 1.283 59.654 58.200 0.285 0.000 0.991 87 S CB -0.426 62.949 63.200 0.291 0.000 0.823 87 S HN 0.424 nan 8.310 nan 0.000 0.469 88 K N 1.070 121.472 120.400 0.002 0.000 2.057 88 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 88 K C 1.862 178.474 176.600 0.021 0.000 1.049 88 K CA 1.285 57.567 56.287 -0.009 0.000 0.931 88 K CB -0.134 32.305 32.500 -0.102 0.000 0.714 88 K HN 0.197 nan 8.250 nan 0.000 0.440 89 V N 0.352 120.257 119.914 -0.016 0.000 2.302 89 V HA -0.167 3.953 4.120 -0.000 0.000 0.243 89 V C 2.249 178.349 176.094 0.010 0.000 1.036 89 V CA 1.294 63.632 62.300 0.063 0.000 1.020 89 V CB 0.059 31.973 31.823 0.150 0.000 0.657 89 V HN 0.122 nan 8.190 nan 0.000 0.453 90 V N 0.269 120.108 119.914 -0.126 0.000 2.591 90 V HA 0.175 4.295 4.120 -0.000 0.000 0.249 90 V C 1.895 178.002 176.094 0.022 0.000 1.053 90 V CA 1.620 63.842 62.300 -0.130 0.000 1.068 90 V CB -0.613 30.978 31.823 -0.387 0.000 0.689 90 V HN 0.804 nan 8.190 nan 0.000 0.462 91 G N 0.907 109.751 108.800 0.074 0.000 2.141 91 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 91 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 91 G C 0.352 175.340 174.900 0.146 0.000 0.984 91 G CA 0.343 45.504 45.100 0.103 0.000 0.660 91 G HN 0.840 nan 8.290 nan 0.000 0.525 92 S N -0.375 115.456 115.700 0.219 0.000 2.614 92 S HA 0.566 5.036 4.470 -0.000 0.000 0.265 92 S C 0.026 174.771 174.600 0.242 0.000 1.303 92 S CA 0.080 58.437 58.200 0.261 0.000 1.000 92 S CB 2.291 65.746 63.200 0.424 0.000 0.935 92 S HN 0.413 nan 8.310 nan 0.000 0.551 93 D N -0.144 120.359 120.400 0.172 0.000 2.348 93 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 93 D C -0.735 175.657 176.300 0.153 0.000 1.110 93 D CA -0.343 53.706 54.000 0.082 0.000 0.967 93 D CB 0.621 41.425 40.800 0.006 0.000 1.139 93 D HN 0.696 nan 8.370 nan 0.000 0.466 94 Y N -1.036 119.277 120.300 0.021 0.000 2.638 94 Y HA 0.642 5.192 4.550 -0.000 0.000 0.335 94 Y C -1.506 174.381 175.900 -0.022 0.000 1.155 94 Y CA -1.207 56.889 58.100 -0.007 0.000 1.046 94 Y CB 1.045 39.484 38.460 -0.034 0.000 1.303 94 Y HN 0.214 nan 8.280 nan 0.000 0.460 95 I N 3.841 124.506 120.570 0.159 0.000 2.529 95 I HA 0.505 4.675 4.170 -0.000 0.000 0.284 95 I C -0.892 175.290 176.117 0.108 0.000 1.088 95 I CA -1.046 60.305 61.300 0.085 0.000 1.062 95 I CB 2.024 40.088 38.000 0.107 0.000 1.218 95 I HN 0.716 nan 8.210 nan 0.000 0.442 96 V N 2.796 122.733 119.914 0.038 0.000 2.881 96 V HA 1.079 5.199 4.120 -0.000 0.000 0.316 96 V C 0.503 176.451 176.094 -0.243 0.000 1.070 96 V CA 0.140 62.294 62.300 -0.245 0.000 0.976 96 V CB 1.141 32.605 31.823 -0.600 0.000 1.038 96 V HN 1.057 nan 8.190 nan 0.000 0.446 97 G N 1.934 110.582 108.800 -0.253 0.000 2.632 97 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.224 97 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.224 97 G C -0.159 174.773 174.900 0.054 0.000 1.341 97 G CA 0.111 45.205 45.100 -0.010 0.000 0.880 97 G HN 1.403 nan 8.290 nan 0.000 0.566 98 R N -0.328 120.208 120.500 0.060 0.000 2.484 98 R HA 0.361 4.701 4.340 -0.000 0.000 0.293 98 R C -0.138 176.222 176.300 0.101 0.000 1.023 98 R CA -0.261 55.888 56.100 0.082 0.000 1.037 98 R CB -0.179 30.152 30.300 0.052 0.000 0.951 98 R HN 0.608 nan 8.270 nan 0.000 0.418 99 F N 6.647 126.593 119.950 -0.007 0.000 2.424 99 F HA 0.303 4.830 4.527 -0.000 0.000 0.356 99 F C -0.158 175.642 175.800 -0.001 0.000 1.110 99 F CA -0.601 57.393 58.000 -0.008 0.000 1.161 99 F CB 0.540 39.536 39.000 -0.006 0.000 1.115 99 F HN 0.406 nan 8.300 nan 0.000 0.507 100 I N 8.799 129.137 120.570 -0.387 0.000 2.452 100 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 100 I C -2.052 173.917 176.117 -0.246 0.000 1.079 100 I CA -1.842 59.313 61.300 -0.242 0.000 1.387 100 I CB 0.429 38.297 38.000 -0.219 0.000 1.404 100 I HN 0.454 nan 8.210 nan 0.000 0.522 101 P HA 0.017 nan 4.420 nan 0.000 0.261 101 P C 0.774 178.086 177.300 0.020 0.000 1.183 101 P CA 0.749 63.899 63.100 0.083 0.000 0.761 101 P CB 0.594 32.343 31.700 0.082 0.000 0.785 102 G N 2.147 110.990 108.800 0.072 0.000 2.195 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.224 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.224 102 G C 1.248 176.190 174.900 0.070 0.000 0.990 102 G CA 0.374 45.512 45.100 0.063 0.000 0.639 102 G HN 0.434 nan 8.290 nan 0.000 0.514 103 T N 0.693 115.201 114.554 -0.078 0.000 2.778 103 T HA -0.004 4.346 4.350 -0.000 0.000 0.269 103 T C 2.146 176.892 174.700 0.077 0.000 1.050 103 T CA 1.537 63.548 62.100 -0.148 0.000 1.137 103 T CB -0.097 68.335 68.868 -0.727 0.000 0.860 103 T HN 0.404 nan 8.240 nan 0.000 0.468 104 L N 0.285 121.630 121.223 0.203 0.000 2.731 104 L HA 0.175 4.515 4.340 -0.000 0.000 0.240 104 L C 2.330 179.384 176.870 0.307 0.000 1.120 104 L CA 0.627 55.581 54.840 0.190 0.000 0.913 104 L CB 0.155 42.339 42.059 0.210 0.000 1.213 104 L HN 0.316 nan 8.230 nan 0.000 0.515 105 T N -5.303 109.429 114.554 0.296 0.000 2.971 105 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 105 T C 0.700 175.471 174.700 0.118 0.000 1.022 105 T CA -0.181 62.050 62.100 0.219 0.000 0.980 105 T CB 0.042 68.991 68.868 0.134 0.000 1.044 105 T HN -0.017 nan 8.240 nan 0.000 0.501 106 N N 2.434 121.185 118.700 0.085 0.000 2.621 106 N HA 0.411 5.151 4.740 -0.000 0.000 0.237 106 N C -2.432 172.781 175.510 -0.495 0.000 0.997 106 N CA -2.609 50.364 53.050 -0.129 0.000 0.918 106 N CB 1.829 40.285 38.487 -0.050 0.000 1.122 106 N HN -0.073 nan 8.380 nan 0.000 0.510 107 P HA -0.101 nan 4.420 nan 0.000 0.222 107 P C 1.056 178.008 177.300 -0.579 0.000 1.142 107 P CA 1.138 63.378 63.100 -1.433 0.000 0.788 107 P CB 0.225 31.463 31.700 -0.771 0.000 0.767 108 M N -2.257 117.153 119.600 -0.316 0.000 2.509 108 M HA 0.109 4.589 4.480 -0.000 0.000 0.250 108 M C 0.804 177.058 176.300 -0.076 0.000 1.132 108 M CA 0.023 55.234 55.300 -0.147 0.000 1.080 108 M CB -0.714 31.821 32.600 -0.109 0.000 1.408 108 M HN -0.032 nan 8.290 nan 0.000 0.484 109 L N 1.076 122.266 121.223 -0.055 0.000 2.426 109 L HA 0.050 4.390 4.340 -0.000 0.000 0.271 109 L C 1.706 178.592 176.870 0.027 0.000 1.169 109 L CA -0.324 54.511 54.840 -0.008 0.000 0.836 109 L CB 0.987 43.048 42.059 0.004 0.000 1.112 109 L HN 0.289 nan 8.230 nan 0.000 0.465 110 S N 0.251 115.952 115.700 0.002 0.000 2.447 110 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 110 S C 1.210 175.811 174.600 0.003 0.000 1.006 110 S CA 0.832 59.034 58.200 0.004 0.000 0.957 110 S CB -0.148 63.044 63.200 -0.015 0.000 0.773 110 S HN 0.715 nan 8.310 nan 0.000 0.507 111 E N 0.112 120.303 120.200 -0.014 0.000 2.435 111 E HA 0.212 4.562 4.350 -0.000 0.000 0.195 111 E C 0.046 176.632 176.600 -0.023 0.000 1.029 111 E CA -0.247 56.120 56.400 -0.056 0.000 0.865 111 E CB -0.267 29.356 29.700 -0.129 0.000 0.833 111 E HN 0.701 nan 8.360 nan 0.000 0.510 112 Y N 3.276 123.528 120.300 -0.081 0.000 2.810 112 Y HA -0.125 4.425 4.550 -0.000 0.000 0.332 112 Y C 0.429 176.309 175.900 -0.033 0.000 1.243 112 Y CA 0.094 58.161 58.100 -0.054 0.000 1.537 112 Y CB 0.326 38.766 38.460 -0.033 0.000 1.265 112 Y HN -0.061 nan 8.280 nan 0.000 0.572 113 R N 4.034 124.110 120.500 -0.707 0.000 2.799 113 R HA 0.465 4.805 4.340 -0.000 0.000 0.270 113 R C -1.498 174.395 176.300 -0.679 0.000 1.010 113 R CA -0.975 54.799 56.100 -0.543 0.000 0.916 113 R CB 1.445 31.605 30.300 -0.233 0.000 1.228 113 R HN 0.727 nan 8.270 nan 0.000 0.469 114 E N 1.864 121.845 120.200 -0.366 0.000 3.303 114 E HA 0.281 4.631 4.350 -0.000 0.000 0.215 114 E C -2.225 174.329 176.600 -0.078 0.000 1.181 114 E CA -1.648 54.624 56.400 -0.213 0.000 0.998 114 E CB 1.747 31.374 29.700 -0.122 0.000 1.312 114 E HN 0.381 nan 8.360 nan 0.000 0.412 115 P HA 0.159 nan 4.420 nan 0.000 0.278 115 P C 0.176 177.493 177.300 0.028 0.000 1.258 115 P CA -0.294 62.805 63.100 -0.001 0.000 0.811 115 P CB 1.577 33.279 31.700 0.003 0.000 1.063 116 E N -0.411 119.825 120.200 0.061 0.000 2.452 116 E HA 0.153 4.503 4.350 -0.000 0.000 0.197 116 E C 0.148 176.760 176.600 0.020 0.000 1.022 116 E CA 0.111 56.584 56.400 0.120 0.000 0.890 116 E CB 0.522 30.396 29.700 0.290 0.000 0.918 116 E HN 0.196 nan 8.360 nan 0.000 0.496 117 V N 0.359 120.202 119.914 -0.120 0.000 2.891 117 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 117 V C -1.502 174.557 176.094 -0.059 0.000 1.171 117 V CA -0.776 61.410 62.300 -0.191 0.000 0.943 117 V CB 2.334 33.775 31.823 -0.637 0.000 1.037 117 V HN -0.231 nan 8.190 nan 0.000 0.427 118 V N 6.741 126.657 119.914 0.002 0.000 2.555 118 V HA 0.606 4.726 4.120 -0.000 0.000 0.302 118 V C -0.943 175.222 176.094 0.119 0.000 1.038 118 V CA -0.574 61.756 62.300 0.050 0.000 0.887 118 V CB 1.720 33.556 31.823 0.022 0.000 0.991 118 V HN 0.752 nan 8.190 nan 0.000 0.434 119 F N 6.873 126.787 119.950 -0.060 0.000 2.500 119 F HA 0.708 5.235 4.527 0.000 0.000 0.349 119 F C -0.332 175.434 175.800 -0.056 0.000 1.127 119 F CA -1.469 56.484 58.000 -0.079 0.000 0.998 119 F CB 1.379 40.316 39.000 -0.104 0.000 1.237 119 F HN 0.366 nan 8.300 nan 0.000 0.439 120 V N 4.181 124.156 119.914 0.101 0.000 2.834 120 V HA 0.457 4.577 4.120 -0.000 0.000 0.313 120 V C 0.945 176.961 176.094 -0.130 0.000 1.060 120 V CA -0.535 61.709 62.300 -0.095 0.000 0.989 120 V CB 1.803 33.587 31.823 -0.064 0.000 1.041 120 V HN 0.836 nan 8.190 nan 0.000 0.459 121 N N 1.057 119.686 118.700 -0.119 0.000 2.333 121 N HA -0.067 4.673 4.740 -0.000 0.000 0.178 121 N C -0.184 175.331 175.510 0.008 0.000 1.018 121 N CA 1.143 54.176 53.050 -0.029 0.000 0.882 121 N CB 0.336 38.840 38.487 0.027 0.000 0.984 121 N HN 0.946 nan 8.380 nan 0.000 0.434 122 D N -0.537 119.859 120.400 -0.007 0.000 2.738 122 D HA 0.161 4.801 4.640 -0.000 0.000 0.218 122 D C -2.234 174.055 176.300 -0.018 0.000 1.345 122 D CA -1.277 52.722 54.000 -0.002 0.000 0.943 122 D CB 1.998 42.802 40.800 0.007 0.000 1.514 122 D HN -0.020 nan 8.370 nan 0.000 0.585 123 P HA -0.082 nan 4.420 nan 0.000 0.223 123 P C 0.929 178.213 177.300 -0.027 0.000 1.144 123 P CA 0.670 63.753 63.100 -0.027 0.000 0.783 123 P CB 0.484 32.173 31.700 -0.019 0.000 0.771 124 A N 0.088 122.898 122.820 -0.017 0.000 1.878 124 A HA -0.026 4.294 4.320 -0.000 0.000 0.213 124 A C 2.223 179.798 177.584 -0.015 0.000 1.192 124 A CA 0.864 52.893 52.037 -0.013 0.000 0.619 124 A CB -1.006 17.992 19.000 -0.004 0.000 0.837 124 A HN -0.022 nan 8.150 nan 0.000 0.446 125 I N 0.890 121.452 120.570 -0.013 0.000 2.202 125 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 125 I C 0.325 176.428 176.117 -0.024 0.000 1.091 125 I CA 1.244 62.538 61.300 -0.010 0.000 1.368 125 I CB -1.287 36.713 38.000 -0.001 0.000 1.058 125 I HN 0.271 nan 8.210 nan 0.000 0.410 126 D N 1.643 122.013 120.400 -0.050 0.000 2.706 126 D HA 0.020 4.660 4.640 -0.000 0.000 0.236 126 D C 1.682 177.894 176.300 -0.146 0.000 1.231 126 D CA -0.012 53.923 54.000 -0.108 0.000 0.828 126 D CB 0.158 40.882 40.800 -0.126 0.000 1.015 126 D HN 0.526 nan 8.370 nan 0.000 0.484 127 K N 0.086 120.431 120.400 -0.091 0.000 2.097 127 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 127 K C 1.863 178.398 176.600 -0.108 0.000 1.049 127 K CA 0.877 57.116 56.287 -0.080 0.000 0.933 127 K CB 0.049 32.526 32.500 -0.037 0.000 0.717 127 K HN -0.082 nan 8.250 nan 0.000 0.442 128 Q N 1.410 121.140 119.800 -0.116 0.000 2.061 128 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 128 Q C 2.159 177.982 176.000 -0.294 0.000 0.984 128 Q CA 2.248 57.995 55.803 -0.093 0.000 0.846 128 Q CB -0.486 28.292 28.738 0.068 0.000 0.902 128 Q HN 0.464 nan 8.270 nan 0.000 0.421 129 A N -0.723 121.653 122.820 -0.740 0.000 1.902 129 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 129 A C 2.291 179.661 177.584 -0.357 0.000 1.181 129 A CA 1.620 53.075 52.037 -0.970 0.000 0.623 129 A CB -0.839 17.478 19.000 -1.138 0.000 0.818 129 A HN 0.274 nan 8.150 nan 0.000 0.443 130 V N -0.067 119.703 119.914 -0.239 0.000 2.295 130 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 130 V C 2.809 178.862 176.094 -0.068 0.000 1.049 130 V CA 2.369 64.599 62.300 -0.117 0.000 1.024 130 V CB -0.848 30.924 31.823 -0.084 0.000 0.648 130 V HN 0.565 nan 8.190 nan 0.000 0.447 131 S N -0.600 115.064 115.700 -0.061 0.000 2.356 131 S HA -0.222 4.248 4.470 -0.000 0.000 0.223 131 S C 1.937 176.541 174.600 0.007 0.000 1.032 131 S CA 1.635 59.825 58.200 -0.017 0.000 1.005 131 S CB -0.277 62.919 63.200 -0.006 0.000 0.867 131 S HN 0.676 nan 8.310 nan 0.000 0.449 132 E N 1.113 121.322 120.200 0.015 0.000 2.072 132 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 132 E C 2.411 179.048 176.600 0.060 0.000 0.985 132 E CA 0.918 57.360 56.400 0.070 0.000 0.801 132 E CB -0.254 29.540 29.700 0.156 0.000 0.750 132 E HN 0.494 nan 8.360 nan 0.000 0.452 133 A N 0.847 123.683 122.820 0.027 0.000 1.908 133 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 133 A C 2.360 179.964 177.584 0.034 0.000 1.181 133 A CA 1.935 53.990 52.037 0.031 0.000 0.627 133 A CB -0.838 18.164 19.000 0.004 0.000 0.818 133 A HN 0.179 nan 8.150 nan 0.000 0.445 134 T N 0.128 114.695 114.554 0.022 0.000 2.821 134 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 134 T C 2.162 176.882 174.700 0.035 0.000 1.046 134 T CA 1.299 63.414 62.100 0.026 0.000 1.139 134 T CB -0.350 68.526 68.868 0.014 0.000 0.871 134 T HN 0.585 nan 8.240 nan 0.000 0.454 135 A N 0.575 123.418 122.820 0.039 0.000 1.969 135 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 135 A C 2.338 179.954 177.584 0.053 0.000 1.169 135 A CA 1.047 53.110 52.037 0.044 0.000 0.635 135 A CB -0.651 18.378 19.000 0.049 0.000 0.810 135 A HN 0.383 nan 8.150 nan 0.000 0.445 136 V N -0.811 119.140 119.914 0.061 0.000 3.649 136 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 136 V C 1.258 177.390 176.094 0.063 0.000 1.281 136 V CA 1.255 63.597 62.300 0.069 0.000 1.143 136 V CB -0.691 31.184 31.823 0.087 0.000 0.892 136 V HN 1.306 nan 8.190 nan 0.000 0.441 137 G N 1.150 109.983 108.800 0.056 0.000 2.147 137 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 137 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 137 G C 0.008 174.949 174.900 0.068 0.000 1.005 137 G CA 0.370 45.505 45.100 0.058 0.000 0.713 137 G HN 0.562 nan 8.290 nan 0.000 0.515 138 I N 1.349 121.958 120.570 0.064 0.000 2.342 138 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 138 I C -1.847 174.312 176.117 0.070 0.000 1.010 138 I CA -2.404 58.937 61.300 0.069 0.000 1.308 138 I CB 1.422 39.453 38.000 0.052 0.000 1.400 138 I HN -0.140 nan 8.210 nan 0.000 0.488 139 P HA 0.052 nan 4.420 nan 0.000 0.265 139 P C -0.866 176.471 177.300 0.061 0.000 1.193 139 P CA -0.032 63.140 63.100 0.120 0.000 0.765 139 P CB 0.613 32.469 31.700 0.261 0.000 0.823 140 V N 4.765 124.691 119.914 0.020 0.000 2.409 140 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 140 V C 0.187 176.239 176.094 -0.070 0.000 1.020 140 V CA -0.577 61.717 62.300 -0.010 0.000 0.848 140 V CB 1.967 33.783 31.823 -0.011 0.000 0.990 140 V HN 0.225 nan 8.190 nan 0.000 0.430 141 V N 3.845 123.716 119.914 -0.071 0.000 2.532 141 V HA 0.950 5.070 4.120 -0.000 0.000 0.295 141 V C 0.289 176.408 176.094 0.042 0.000 1.041 141 V CA -0.224 61.968 62.300 -0.179 0.000 0.926 141 V CB 1.654 33.233 31.823 -0.406 0.000 0.992 141 V HN 1.063 nan 8.190 nan 0.000 0.457 142 A N 4.017 126.836 122.820 -0.001 0.000 2.594 142 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 142 A C -1.332 176.291 177.584 0.065 0.000 1.071 142 A CA -0.650 51.459 52.037 0.120 0.000 0.685 142 A CB 1.291 20.313 19.000 0.036 0.000 1.285 142 A HN 0.716 nan 8.150 nan 0.000 0.405 143 L N 0.731 122.020 121.223 0.110 0.000 2.290 143 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 143 L C -0.712 176.147 176.870 -0.018 0.000 1.078 143 L CA -0.378 54.472 54.840 0.017 0.000 0.815 143 L CB 0.895 42.964 42.059 0.016 0.000 1.162 143 L HN 0.675 nan 8.230 nan 0.000 0.435 144 C N 2.117 121.379 119.300 -0.063 0.000 2.396 144 C HA 0.404 4.864 4.460 -0.000 0.000 0.321 144 C C 0.149 175.112 174.990 -0.046 0.000 1.233 144 C CA -0.890 58.101 59.018 -0.046 0.000 1.440 144 C CB 1.456 29.168 27.740 -0.047 0.000 2.110 144 C HN 0.674 nan 8.230 nan 0.000 0.473 145 D N 0.898 121.291 120.400 -0.012 0.000 2.432 145 D HA 0.213 4.853 4.640 -0.000 0.000 0.258 145 D C 1.415 177.724 176.300 0.015 0.000 1.146 145 D CA -0.011 53.991 54.000 0.003 0.000 1.015 145 D CB 1.563 42.374 40.800 0.017 0.000 1.107 145 D HN 0.580 nan 8.370 nan 0.000 0.529 146 S N 0.905 116.623 115.700 0.030 0.000 2.402 146 S HA -0.242 4.228 4.470 -0.000 0.000 0.233 146 S C 1.285 175.877 174.600 -0.012 0.000 1.030 146 S CA 1.390 59.599 58.200 0.014 0.000 1.003 146 S CB -0.456 62.773 63.200 0.048 0.000 0.813 146 S HN 0.658 nan 8.310 nan 0.000 0.477 147 N N 1.805 120.513 118.700 0.013 0.000 2.467 147 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 147 N C -0.331 175.180 175.510 0.002 0.000 1.106 147 N CA 0.083 53.138 53.050 0.009 0.000 0.892 147 N CB -0.731 37.772 38.487 0.026 0.000 0.969 147 N HN 0.524 nan 8.380 nan 0.000 0.454 148 N N -0.157 118.545 118.700 0.004 0.000 2.515 148 N HA 0.244 4.984 4.740 -0.000 0.000 0.279 148 N C -1.083 174.429 175.510 0.003 0.000 1.164 148 N CA -0.199 52.852 53.050 0.003 0.000 0.982 148 N CB 1.198 39.687 38.487 0.003 0.000 1.170 148 N HN 0.042 nan 8.380 nan 0.000 0.474 149 S N 0.686 116.386 115.700 0.001 0.000 2.616 149 S HA 0.427 4.897 4.470 -0.000 0.000 0.276 149 S C -1.855 172.744 174.600 -0.001 0.000 1.159 149 S CA -0.642 57.559 58.200 0.002 0.000 1.000 149 S CB 0.569 63.766 63.200 -0.005 0.000 1.117 149 S HN 0.439 nan 8.310 nan 0.000 0.464 150 S N 3.391 119.091 115.700 0.000 0.000 2.614 150 S HA 0.669 5.139 4.470 -0.000 0.000 0.275 150 S C 0.517 175.116 174.600 -0.002 0.000 1.161 150 S CA 0.100 58.298 58.200 -0.004 0.000 0.969 150 S CB 1.337 64.532 63.200 -0.008 0.000 1.059 150 S HN 1.337 nan 8.310 nan 0.000 0.482 151 A N 3.084 125.903 122.820 -0.002 0.000 2.235 151 A HA 0.177 4.497 4.320 -0.000 0.000 0.208 151 A C 0.927 178.511 177.584 0.000 0.000 1.172 151 A CA 0.767 52.804 52.037 -0.000 0.000 0.786 151 A CB -0.238 18.762 19.000 0.000 0.000 0.804 151 A HN 0.761 nan 8.150 nan 0.000 0.479 152 D N -0.890 119.508 120.400 -0.003 0.000 2.360 152 D HA 0.157 4.797 4.640 -0.000 0.000 0.210 152 D C -0.027 176.268 176.300 -0.009 0.000 1.047 152 D CA 0.304 54.302 54.000 -0.004 0.000 0.854 152 D CB 0.483 41.279 40.800 -0.008 0.000 0.936 152 D HN 0.125 nan 8.370 nan 0.000 0.514 153 V N 2.254 122.161 119.914 -0.013 0.000 2.406 153 V HA 0.069 4.189 4.120 -0.000 0.000 0.272 153 V C 0.984 177.059 176.094 -0.031 0.000 1.043 153 V CA -0.188 62.097 62.300 -0.025 0.000 0.915 153 V CB 1.828 33.636 31.823 -0.025 0.000 0.988 153 V HN 0.003 nan 8.190 nan 0.000 0.466 154 D N 3.320 123.691 120.400 -0.049 0.000 2.216 154 D HA 0.055 4.695 4.640 -0.000 0.000 0.208 154 D C 0.281 176.507 176.300 -0.124 0.000 0.960 154 D CA 0.812 54.778 54.000 -0.056 0.000 0.861 154 D CB 0.744 41.530 40.800 -0.022 0.000 0.985 154 D HN 0.303 nan 8.370 nan 0.000 0.493 155 L N 1.526 122.618 121.223 -0.218 0.000 2.376 155 L HA 0.301 4.641 4.340 -0.000 0.000 0.275 155 L C -1.016 175.715 176.870 -0.232 0.000 0.987 155 L CA -0.659 53.996 54.840 -0.308 0.000 0.828 155 L CB 2.075 43.743 42.059 -0.651 0.000 1.249 155 L HN -0.349 nan 8.230 nan 0.000 0.409 156 V N 6.297 126.112 119.914 -0.164 0.000 2.532 156 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 156 V C 0.045 175.988 176.094 -0.252 0.000 1.041 156 V CA -0.388 61.815 62.300 -0.161 0.000 0.926 156 V CB 1.769 33.548 31.823 -0.074 0.000 0.992 156 V HN 0.581 nan 8.190 nan 0.000 0.457 157 I N 6.489 126.904 120.570 -0.259 0.000 2.464 157 I HA 0.310 4.480 4.170 -0.000 0.000 0.277 157 I C -2.407 173.519 176.117 -0.317 0.000 1.040 157 I CA -1.810 59.320 61.300 -0.284 0.000 1.153 157 I CB 2.267 40.140 38.000 -0.212 0.000 1.274 157 I HN 0.439 nan 8.210 nan 0.000 0.469 158 P HA 0.110 nan 4.420 nan 0.000 0.274 158 P C -0.303 176.833 177.300 -0.273 0.000 1.291 158 P CA 0.360 63.156 63.100 -0.507 0.000 0.815 158 P CB 1.183 32.243 31.700 -1.068 0.000 0.897 159 T N 2.280 116.742 114.554 -0.154 0.000 2.775 159 T HA 0.179 4.529 4.350 -0.000 0.000 0.320 159 T C -1.131 173.552 174.700 -0.029 0.000 1.597 159 T CA -0.728 61.322 62.100 -0.083 0.000 1.022 159 T CB 0.860 69.683 68.868 -0.076 0.000 1.485 159 T HN 0.264 nan 8.240 nan 0.000 0.494 160 N N 2.643 121.344 118.700 0.000 0.000 2.438 160 N HA 0.095 4.835 4.740 -0.000 0.000 0.267 160 N C 0.402 175.934 175.510 0.036 0.000 1.222 160 N CA 0.064 53.126 53.050 0.020 0.000 0.930 160 N CB 0.243 38.743 38.487 0.023 0.000 1.083 160 N HN 0.651 nan 8.380 nan 0.000 0.476 161 N N 2.595 121.319 118.700 0.040 0.000 2.273 161 N HA 0.106 4.846 4.740 -0.000 0.000 0.231 161 N C -0.056 175.506 175.510 0.088 0.000 1.134 161 N CA -0.001 53.086 53.050 0.062 0.000 0.856 161 N CB 0.385 38.897 38.487 0.041 0.000 1.068 161 N HN 0.534 nan 8.380 nan 0.000 0.510 162 K N -0.855 119.599 120.400 0.089 0.000 2.424 162 K HA 0.235 4.555 4.320 -0.000 0.000 0.198 162 K C 0.911 177.615 176.600 0.173 0.000 1.190 162 K CA 0.142 56.497 56.287 0.114 0.000 0.935 162 K CB 0.496 33.042 32.500 0.078 0.000 1.087 162 K HN 0.158 nan 8.250 nan 0.000 0.524 163 G N 1.422 110.293 108.800 0.119 0.000 2.398 163 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.246 163 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.246 163 G C 0.340 175.257 174.900 0.028 0.000 1.289 163 G CA -0.124 45.026 45.100 0.084 0.000 0.869 163 G HN 0.151 nan 8.290 nan 0.000 0.543 164 R N 1.246 121.641 120.500 -0.176 0.000 2.094 164 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 164 R C 2.521 178.733 176.300 -0.147 0.000 1.137 164 R CA 1.714 57.567 56.100 -0.411 0.000 0.943 164 R CB -0.081 29.713 30.300 -0.844 0.000 0.850 164 R HN 0.500 nan 8.270 nan 0.000 0.433 165 R N 0.186 120.625 120.500 -0.101 0.000 2.090 165 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 165 R C 1.947 178.270 176.300 0.039 0.000 1.110 165 R CA 1.627 57.708 56.100 -0.032 0.000 0.973 165 R CB -0.531 29.748 30.300 -0.035 0.000 0.869 165 R HN 0.359 nan 8.270 nan 0.000 0.440 166 A N 0.506 123.360 122.820 0.056 0.000 1.902 166 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 166 A C 2.183 179.854 177.584 0.144 0.000 1.181 166 A CA 1.499 53.597 52.037 0.102 0.000 0.623 166 A CB -0.638 18.413 19.000 0.086 0.000 0.818 166 A HN 0.345 nan 8.150 nan 0.000 0.443 167 L N -0.910 120.411 121.223 0.163 0.000 2.056 167 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 167 L C 3.120 180.218 176.870 0.380 0.000 1.078 167 L CA 0.945 55.957 54.840 0.286 0.000 0.749 167 L CB -0.630 41.605 42.059 0.293 0.000 0.901 167 L HN 0.451 nan 8.230 nan 0.000 0.433 168 A N 0.311 123.285 122.820 0.257 0.000 1.865 168 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 168 A C 2.292 180.051 177.584 0.291 0.000 1.191 168 A CA 1.901 54.111 52.037 0.289 0.000 0.623 168 A CB -0.736 18.351 19.000 0.145 0.000 0.826 168 A HN 0.401 nan 8.150 nan 0.000 0.444 169 I N -0.526 120.161 120.570 0.194 0.000 2.394 169 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 169 I C 2.131 178.452 176.117 0.341 0.000 1.136 169 I CA 1.041 62.476 61.300 0.225 0.000 1.425 169 I CB 0.054 38.137 38.000 0.138 0.000 1.079 169 I HN 0.173 nan 8.210 nan 0.000 0.425 170 V N 0.312 120.390 119.914 0.273 0.000 2.307 170 V HA -0.298 3.822 4.120 -0.000 0.000 0.245 170 V C 2.132 178.337 176.094 0.184 0.000 1.045 170 V CA 1.904 64.316 62.300 0.187 0.000 1.024 170 V CB -0.886 30.966 31.823 0.048 0.000 0.651 170 V HN 0.380 nan 8.190 nan 0.000 0.449 171 Y N -1.433 119.053 120.300 0.311 0.000 2.242 171 Y HA -0.231 4.319 4.550 -0.000 0.000 0.291 171 Y C 2.265 178.381 175.900 0.360 0.000 1.137 171 Y CA 1.831 60.191 58.100 0.433 0.000 1.181 171 Y CB -0.502 38.250 38.460 0.487 0.000 0.989 171 Y HN 0.396 nan 8.280 nan 0.000 0.527 172 W N 0.443 121.719 121.300 -0.040 0.000 2.355 172 W HA -0.205 4.455 4.660 0.000 0.000 0.309 172 W C 1.688 178.049 176.519 -0.263 0.000 1.206 172 W CA 1.736 58.655 57.345 -0.710 0.000 1.284 172 W CB -0.574 28.486 29.460 -0.666 0.000 1.145 172 W HN -0.016 nan 8.180 nan 0.000 0.502 173 L N 0.136 121.322 121.223 -0.061 0.000 2.093 173 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 173 L C 2.551 179.266 176.870 -0.258 0.000 1.085 173 L CA 1.199 55.867 54.840 -0.286 0.000 0.755 173 L CB -0.827 41.265 42.059 0.055 0.000 0.904 173 L HN 0.086 nan 8.230 nan 0.000 0.435 174 L N -0.709 120.503 121.223 -0.018 0.000 2.046 174 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 174 L C 2.829 179.687 176.870 -0.020 0.000 1.077 174 L CA 1.237 56.128 54.840 0.085 0.000 0.747 174 L CB -0.655 41.609 42.059 0.342 0.000 0.896 174 L HN 0.233 nan 8.230 nan 0.000 0.432 175 A N -0.196 122.588 122.820 -0.061 0.000 1.898 175 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 175 A C 2.428 179.638 177.584 -0.623 0.000 1.181 175 A CA 1.607 53.450 52.037 -0.322 0.000 0.620 175 A CB -0.555 18.442 19.000 -0.005 0.000 0.819 175 A HN 0.328 nan 8.150 nan 0.000 0.442 176 R N -0.467 119.364 120.500 -1.116 0.000 2.073 176 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 176 R C 1.844 177.649 176.300 -0.825 0.000 1.134 176 R CA 1.661 56.742 56.100 -1.697 0.000 0.952 176 R CB -0.176 29.056 30.300 -1.780 0.000 0.850 176 R HN 0.444 nan 8.270 nan 0.000 0.433 177 E N 0.515 120.400 120.200 -0.524 0.000 2.106 177 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 177 E C 2.057 178.530 176.600 -0.211 0.000 0.984 177 E CA 0.948 57.169 56.400 -0.297 0.000 0.806 177 E CB -0.121 29.465 29.700 -0.190 0.000 0.750 177 E HN 0.473 nan 8.360 nan 0.000 0.458 178 I N 1.000 121.448 120.570 -0.203 0.000 2.252 178 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 178 I C 2.409 178.450 176.117 -0.127 0.000 1.102 178 I CA 0.987 62.211 61.300 -0.125 0.000 1.385 178 I CB -0.281 37.650 38.000 -0.116 0.000 1.064 178 I HN -0.009 nan 8.210 nan 0.000 0.414 179 A N 0.737 123.445 122.820 -0.187 0.000 1.933 179 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 179 A C 2.312 179.844 177.584 -0.086 0.000 1.175 179 A CA 1.490 53.467 52.037 -0.100 0.000 0.628 179 A CB -0.387 18.581 19.000 -0.053 0.000 0.814 179 A HN 0.298 nan 8.150 nan 0.000 0.444 180 K N -0.418 119.893 120.400 -0.148 0.000 2.026 180 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 180 K C 1.807 178.367 176.600 -0.067 0.000 1.048 180 K CA 1.601 57.825 56.287 -0.105 0.000 0.929 180 K CB -0.387 32.030 32.500 -0.138 0.000 0.713 180 K HN 0.528 nan 8.250 nan 0.000 0.439 181 I N 0.659 121.187 120.570 -0.070 0.000 2.208 181 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 181 I C 2.580 178.680 176.117 -0.029 0.000 1.097 181 I CA 1.153 62.426 61.300 -0.044 0.000 1.363 181 I CB -0.194 37.783 38.000 -0.038 0.000 1.051 181 I HN 0.159 nan 8.210 nan 0.000 0.413 182 R N 1.237 121.721 120.500 -0.027 0.000 2.276 182 R HA -0.023 4.317 4.340 -0.000 0.000 0.203 182 R C 1.277 177.574 176.300 -0.004 0.000 1.017 182 R CA 0.834 56.927 56.100 -0.011 0.000 1.010 182 R CB 0.018 30.315 30.300 -0.005 0.000 0.900 182 R HN 0.444 nan 8.270 nan 0.000 0.469 183 G N 1.254 110.049 108.800 -0.008 0.000 2.176 183 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 183 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 183 G C -0.311 174.599 174.900 0.017 0.000 1.024 183 G CA 0.529 45.630 45.100 0.001 0.000 0.755 183 G HN 0.530 nan 8.290 nan 0.000 0.507 184 Q N 0.192 120.007 119.800 0.026 0.000 2.257 184 Q HA 0.462 4.802 4.340 -0.000 0.000 0.255 184 Q C -0.280 175.775 176.000 0.091 0.000 0.920 184 Q CA -0.798 55.038 55.803 0.056 0.000 0.927 184 Q CB 0.759 29.537 28.738 0.066 0.000 1.229 184 Q HN 0.232 nan 8.270 nan 0.000 0.433 185 D N 2.897 123.350 120.400 0.088 0.000 2.458 185 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 185 D C -1.637 174.777 176.300 0.191 0.000 1.146 185 D CA 0.555 54.617 54.000 0.104 0.000 0.877 185 D CB 0.290 41.121 40.800 0.052 0.000 1.176 185 D HN 0.381 nan 8.370 nan 0.000 0.461 186 F N 2.573 122.536 119.950 0.022 0.000 2.579 186 F HA 0.312 4.839 4.527 -0.000 0.000 0.325 186 F C 0.349 176.179 175.800 0.051 0.000 1.162 186 F CA -0.448 57.594 58.000 0.070 0.000 0.946 186 F CB 1.685 40.714 39.000 0.048 0.000 1.211 186 F HN 0.328 nan 8.300 nan 0.000 0.447 187 T N 0.680 115.054 114.554 -0.301 0.000 3.111 187 T HA 0.298 4.648 4.350 -0.000 0.000 0.284 187 T C 0.035 174.581 174.700 -0.257 0.000 0.983 187 T CA -0.044 61.943 62.100 -0.188 0.000 0.900 187 T CB -0.766 67.997 68.868 -0.173 0.000 1.132 187 T HN 0.390 nan 8.240 nan 0.000 0.531 188 Y N 3.376 123.379 120.300 -0.495 0.000 2.550 188 Y HA 0.387 4.937 4.550 -0.000 0.000 0.343 188 Y C 1.384 177.436 175.900 0.254 0.000 1.245 188 Y CA -0.064 57.947 58.100 -0.147 0.000 1.462 188 Y CB 0.560 38.946 38.460 -0.123 0.000 1.340 188 Y HN 0.332 nan 8.280 nan 0.000 0.604 189 S N 0.983 116.887 115.700 0.340 0.000 2.681 189 S HA 0.426 4.896 4.470 -0.000 0.000 0.299 189 S C 0.746 175.173 174.600 -0.287 0.000 1.113 189 S CA -0.833 57.397 58.200 0.050 0.000 1.013 189 S CB 0.999 64.190 63.200 -0.016 0.000 1.076 189 S HN 0.669 nan 8.310 nan 0.000 0.534 190 I N 0.821 120.865 120.570 -0.876 0.000 2.264 190 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 190 I C 2.285 178.276 176.117 -0.210 0.000 1.111 190 I CA 1.445 62.244 61.300 -0.835 0.000 1.382 190 I CB -0.486 37.042 38.000 -0.786 0.000 1.060 190 I HN 0.661 nan 8.210 nan 0.000 0.418 191 E N 0.855 120.969 120.200 -0.142 0.000 2.160 191 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 191 E C 1.680 178.320 176.600 0.067 0.000 0.991 191 E CA 1.151 57.532 56.400 -0.031 0.000 0.810 191 E CB -0.370 29.307 29.700 -0.037 0.000 0.742 191 E HN 0.429 nan 8.360 nan 0.000 0.466 192 D N -0.855 119.637 120.400 0.154 0.000 2.264 192 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 192 D C 0.994 177.435 176.300 0.235 0.000 0.966 192 D CA 0.745 54.884 54.000 0.233 0.000 0.864 192 D CB -0.050 40.991 40.800 0.401 0.000 0.933 192 D HN 0.214 nan 8.370 nan 0.000 0.499 193 F N 0.713 120.692 119.950 0.049 0.000 2.746 193 F HA 0.156 4.683 4.527 -0.000 0.000 0.297 193 F C 1.119 176.936 175.800 0.027 0.000 1.113 193 F CA -0.331 57.710 58.000 0.067 0.000 1.367 193 F CB 0.177 39.295 39.000 0.196 0.000 1.111 193 F HN -0.228 nan 8.300 nan 0.000 0.590 194 E N 1.332 121.628 120.200 0.160 0.000 2.344 194 E HA 0.416 4.766 4.350 -0.000 0.000 0.270 194 E C 0.039 176.642 176.600 0.005 0.000 1.021 194 E CA -0.437 55.997 56.400 0.056 0.000 0.887 194 E CB 0.820 30.521 29.700 0.002 0.000 0.997 194 E HN 0.168 nan 8.360 nan 0.000 0.429 195 A N 4.434 127.242 122.820 -0.020 0.000 2.483 195 A HA 0.072 4.392 4.320 -0.000 0.000 0.238 195 A C -0.059 177.512 177.584 -0.023 0.000 1.070 195 A CA -0.327 51.708 52.037 -0.003 0.000 0.770 195 A CB 0.257 19.296 19.000 0.066 0.000 1.008 195 A HN 0.755 nan 8.150 nan 0.000 0.497 196 E N 0.020 120.230 120.200 0.017 0.000 2.428 196 E HA 0.527 4.877 4.350 -0.000 0.000 0.257 196 E C 0.279 176.898 176.600 0.032 0.000 1.197 196 E CA 0.307 56.716 56.400 0.015 0.000 0.974 196 E CB 0.043 29.758 29.700 0.024 0.000 0.976 196 E HN 0.613 nan 8.360 nan 0.000 0.463 197 L N 0.000 121.236 121.223 0.022 0.000 2.949 197 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 197 L CA 0.000 54.861 54.840 0.035 0.000 0.813 197 L CB 0.000 42.124 42.059 0.109 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502