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 1xrg_1_B DATA FIRST_RESID -11 DATA SEQUENCE SQSTSLYKKA GLXYIEVVKT NKAPEAIGPY SQAIVTGSFV YTSGQIPINP DATA SEQUENCE QTGEVVDGGI EEQAKQVLEN LKNVLEAAGS SLNKVVKTTV FIKDXDSFAK DATA SEQUENCE VNEVYAKYFS EPYPARSCVE VSKLPKGVLI EIEAVAIK 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 -11 S HA 0.000 nan 4.470 nan 0.000 0.327 -11 S C 0.000 174.589 174.600 -0.018 0.000 1.055 -11 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 -11 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 -10 Q N 1.483 121.275 119.800 -0.012 0.000 2.282 -10 Q HA 0.498 4.838 4.340 -0.001 0.000 0.206 -10 Q C 0.809 176.805 176.000 -0.006 0.000 0.878 -10 Q CA 0.747 56.544 55.803 -0.010 0.000 0.944 -10 Q CB 0.422 29.156 28.738 -0.006 0.000 1.100 -10 Q HN 1.048 nan 8.270 nan 0.000 0.509 -9 S N 0.889 116.585 115.700 -0.007 0.000 2.549 -9 S HA 0.270 4.740 4.470 -0.001 0.000 0.279 -9 S C 0.886 175.487 174.600 0.002 0.000 1.321 -9 S CA 0.472 58.671 58.200 -0.002 0.000 1.054 -9 S CB 0.904 64.101 63.200 -0.005 0.000 0.899 -9 S HN 0.754 nan 8.310 nan 0.000 0.497 -8 T N 1.421 115.982 114.554 0.011 0.000 3.266 -8 T HA 0.291 4.641 4.350 -0.001 0.000 0.278 -8 T C 1.085 175.810 174.700 0.040 0.000 1.010 -8 T CA -0.410 61.704 62.100 0.023 0.000 0.909 -8 T CB 0.102 68.985 68.868 0.025 0.000 1.122 -8 T HN 0.389 nan 8.240 nan 0.000 0.536 -7 S N 1.047 116.766 115.700 0.031 0.000 2.425 -7 S HA 0.297 4.767 4.470 -0.001 0.000 0.225 -7 S C 0.839 175.468 174.600 0.049 0.000 1.024 -7 S CA -0.048 58.181 58.200 0.047 0.000 0.951 -7 S CB -0.276 62.936 63.200 0.020 0.000 0.796 -7 S HN 0.563 nan 8.310 nan 0.000 0.498 -6 L N 2.943 124.164 121.223 -0.004 0.000 2.455 -6 L HA 0.188 4.528 4.340 -0.001 0.000 0.272 -6 L C -0.217 176.679 176.870 0.044 0.000 1.174 -6 L CA -0.232 54.566 54.840 -0.070 0.000 0.869 -6 L CB -0.059 41.962 42.059 -0.064 0.000 1.130 -6 L HN 0.369 nan 8.230 nan 0.000 0.474 -5 Y N 1.352 121.682 120.300 0.050 0.000 2.634 -5 Y HA 0.707 5.257 4.550 -0.001 0.000 0.340 -5 Y C -0.914 175.044 175.900 0.096 0.000 1.058 -5 Y CA -1.674 56.478 58.100 0.088 0.000 1.081 -5 Y CB 1.039 39.574 38.460 0.125 0.000 1.295 -5 Y HN 0.229 nan 8.280 nan 0.000 0.487 -4 K N 1.640 122.268 120.400 0.380 0.000 2.207 -4 K HA 0.398 4.717 4.320 -0.001 0.000 0.255 -4 K C -1.345 175.470 176.600 0.358 0.000 0.941 -4 K CA -0.905 55.550 56.287 0.280 0.000 0.825 -4 K CB 2.512 35.090 32.500 0.130 0.000 1.119 -4 K HN 0.825 nan 8.250 nan 0.000 0.430 -3 K N 0.844 121.384 120.400 0.234 0.000 2.221 -3 K HA 0.571 4.891 4.320 -0.001 0.000 0.258 -3 K C -1.328 175.197 176.600 -0.125 0.000 0.944 -3 K CA -0.565 55.681 56.287 -0.068 0.000 0.823 -3 K CB 1.499 34.017 32.500 0.030 0.000 1.113 -3 K HN 0.679 nan 8.250 nan 0.000 0.431 -2 A N 3.770 126.444 122.820 -0.243 0.000 2.646 -2 A HA 0.563 4.883 4.320 -0.001 0.000 0.312 -2 A C 0.448 177.924 177.584 -0.180 0.000 1.245 -2 A CA 0.044 51.991 52.037 -0.150 0.000 0.755 -2 A CB 0.380 19.324 19.000 -0.094 0.000 1.132 -2 A HN 1.052 nan 8.150 nan 0.000 0.458 -1 G N 1.748 110.461 108.800 -0.147 0.000 2.634 -1 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.318 -1 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.318 -1 G C 0.613 175.392 174.900 -0.202 0.000 1.207 -1 G CA 1.012 46.036 45.100 -0.127 0.000 0.987 -1 G HN 2.039 nan 8.290 nan 0.000 0.547 3 I N 3.240 123.944 120.570 0.223 0.000 2.312 3 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 3 I C -0.700 175.543 176.117 0.210 0.000 1.008 3 I CA -0.286 61.118 61.300 0.174 0.000 1.226 3 I CB 1.140 39.211 38.000 0.117 0.000 1.371 3 I HN 0.532 nan 8.210 nan 0.000 0.468 4 E N 5.308 125.609 120.200 0.169 0.000 2.212 4 E HA 0.456 4.806 4.350 -0.001 0.000 0.268 4 E C -1.067 175.601 176.600 0.113 0.000 0.902 4 E CA -0.868 55.621 56.400 0.148 0.000 0.779 4 E CB 3.341 33.108 29.700 0.112 0.000 1.172 4 E HN 0.261 nan 8.360 nan 0.000 0.409 5 V N 2.845 122.815 119.914 0.093 0.000 2.686 5 V HA 0.230 4.349 4.120 -0.001 0.000 0.295 5 V C -0.615 175.512 176.094 0.054 0.000 1.057 5 V CA -0.330 62.008 62.300 0.064 0.000 1.012 5 V CB 1.498 33.345 31.823 0.041 0.000 1.006 5 V HN 0.422 nan 8.190 nan 0.000 0.477 6 V N 7.064 127.007 119.914 0.048 0.000 2.459 6 V HA 0.575 4.694 4.120 -0.001 0.000 0.295 6 V C -0.161 175.944 176.094 0.017 0.000 1.029 6 V CA -0.709 61.614 62.300 0.039 0.000 0.874 6 V CB 1.659 33.514 31.823 0.053 0.000 0.985 6 V HN 0.899 nan 8.190 nan 0.000 0.438 7 K N 2.373 122.779 120.400 0.011 0.000 2.482 7 K HA 0.710 5.030 4.320 -0.001 0.000 0.251 7 K C -1.000 175.602 176.600 0.004 0.000 0.936 7 K CA -0.582 55.704 56.287 -0.003 0.000 0.791 7 K CB 2.437 34.931 32.500 -0.010 0.000 1.213 7 K HN 0.696 nan 8.250 nan 0.000 0.428 8 T N 0.499 115.055 114.554 0.003 0.000 3.041 8 T HA 0.152 4.502 4.350 -0.001 0.000 0.321 8 T C -0.176 174.527 174.700 0.005 0.000 1.184 8 T CA -0.722 61.382 62.100 0.006 0.000 1.050 8 T CB 0.803 69.678 68.868 0.012 0.000 1.159 8 T HN 0.691 nan 8.240 nan 0.000 0.469 9 N N 3.288 121.991 118.700 0.004 0.000 2.461 9 N HA 0.054 4.793 4.740 -0.001 0.000 0.188 9 N C 0.874 176.390 175.510 0.009 0.000 1.134 9 N CA 0.173 53.226 53.050 0.005 0.000 0.878 9 N CB -0.128 38.361 38.487 0.003 0.000 0.972 9 N HN 0.620 nan 8.380 nan 0.000 0.456 10 K N -0.604 119.803 120.400 0.011 0.000 2.487 10 K HA 0.252 4.571 4.320 -0.001 0.000 0.192 10 K C 0.186 176.797 176.600 0.018 0.000 1.027 10 K CA 0.295 56.591 56.287 0.014 0.000 1.054 10 K CB 0.306 32.814 32.500 0.013 0.000 0.824 10 K HN 0.317 nan 8.250 nan 0.000 0.510 11 A N 1.596 124.428 122.820 0.020 0.000 2.479 11 A HA 0.540 4.859 4.320 -0.001 0.000 0.296 11 A C -2.797 174.805 177.584 0.030 0.000 1.121 11 A CA -1.958 50.096 52.037 0.028 0.000 0.743 11 A CB 0.932 19.953 19.000 0.035 0.000 1.323 11 A HN -0.179 nan 8.150 nan 0.000 0.415 12 P HA 0.075 nan 4.420 nan 0.000 0.265 12 P C -0.384 176.941 177.300 0.042 0.000 1.193 12 P CA 0.158 63.287 63.100 0.048 0.000 0.765 12 P CB 0.374 32.115 31.700 0.069 0.000 0.823 13 E N 2.253 122.468 120.200 0.026 0.000 2.384 13 E HA 0.242 4.592 4.350 -0.001 0.000 0.266 13 E C -0.349 176.234 176.600 -0.027 0.000 1.012 13 E CA -0.622 55.774 56.400 -0.007 0.000 0.901 13 E CB 0.371 30.065 29.700 -0.009 0.000 0.967 13 E HN 0.435 nan 8.360 nan 0.000 0.435 14 A N 5.980 128.703 122.820 -0.161 0.000 2.410 14 A HA 0.260 4.580 4.320 -0.001 0.000 0.292 14 A C -0.337 177.053 177.584 -0.323 0.000 1.232 14 A CA -0.088 51.653 52.037 -0.493 0.000 0.893 14 A CB -0.290 18.211 19.000 -0.831 0.000 1.131 14 A HN 0.587 nan 8.150 nan 0.000 0.530 15 I N 2.761 123.282 120.570 -0.082 0.000 2.362 15 I HA 0.621 4.791 4.170 -0.001 0.000 0.289 15 I C 0.806 177.002 176.117 0.131 0.000 0.994 15 I CA 0.598 61.909 61.300 0.019 0.000 1.158 15 I CB 1.568 39.604 38.000 0.059 0.000 1.315 15 I HN 1.035 nan 8.210 nan 0.000 0.451 16 G N 7.204 116.047 108.800 0.071 0.000 2.466 16 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.316 16 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.316 16 G C -2.708 172.267 174.900 0.125 0.000 1.270 16 G CA -0.828 44.348 45.100 0.127 0.000 0.982 16 G HN 0.482 nan 8.290 nan 0.000 0.506 17 P HA 0.386 nan 4.420 nan 0.000 0.218 17 P C -0.810 176.632 177.300 0.238 0.000 1.793 17 P CA 0.327 63.510 63.100 0.138 0.000 0.941 17 P CB -1.002 30.755 31.700 0.095 0.000 1.919 18 Y N -2.721 117.587 120.300 0.014 0.000 2.670 18 Y HA 0.719 5.268 4.550 -0.001 0.000 0.334 18 Y C -1.071 174.845 175.900 0.028 0.000 1.185 18 Y CA -1.235 56.877 58.100 0.021 0.000 1.053 18 Y CB 0.522 38.995 38.460 0.022 0.000 1.298 18 Y HN -0.217 nan 8.280 nan 0.000 0.459 19 S N 0.969 116.636 115.700 -0.054 0.000 2.566 19 S HA 0.246 4.715 4.470 -0.001 0.000 0.298 19 S C 0.261 174.853 174.600 -0.014 0.000 1.083 19 S CA -0.905 57.218 58.200 -0.128 0.000 0.978 19 S CB 1.924 65.115 63.200 -0.014 0.000 1.073 19 S HN 0.859 nan 8.310 nan 0.000 0.491 20 Q N 0.670 120.441 119.800 -0.048 0.000 2.077 20 Q HA -0.032 4.308 4.340 -0.001 0.000 0.206 20 Q C 0.583 176.651 176.000 0.113 0.000 0.989 20 Q CA 1.502 57.341 55.803 0.060 0.000 0.853 20 Q CB -0.023 28.732 28.738 0.028 0.000 0.907 20 Q HN 0.767 nan 8.270 nan 0.000 0.418 21 A N -0.710 122.167 122.820 0.095 0.000 2.602 21 A HA 0.637 4.957 4.320 -0.001 0.000 0.290 21 A C -1.540 176.118 177.584 0.123 0.000 1.114 21 A CA -0.708 51.406 52.037 0.129 0.000 0.683 21 A CB 1.548 20.621 19.000 0.122 0.000 1.281 21 A HN 0.084 nan 8.150 nan 0.000 0.416 22 I N 0.929 121.599 120.570 0.166 0.000 2.545 22 I HA 0.460 4.629 4.170 -0.001 0.000 0.292 22 I C -0.803 175.437 176.117 0.205 0.000 1.040 22 I CA -0.606 60.789 61.300 0.159 0.000 1.068 22 I CB 1.685 39.766 38.000 0.135 0.000 1.251 22 I HN 0.343 nan 8.210 nan 0.000 0.424 23 V N 4.609 124.625 119.914 0.169 0.000 2.398 23 V HA 0.544 4.664 4.120 -0.001 0.000 0.286 23 V C 0.068 176.275 176.094 0.188 0.000 1.026 23 V CA -0.345 62.062 62.300 0.178 0.000 0.868 23 V CB 1.774 33.669 31.823 0.120 0.000 0.982 23 V HN 0.846 nan 8.190 nan 0.000 0.443 24 T N 3.645 118.342 114.554 0.237 0.000 3.011 24 T HA 0.616 4.966 4.350 -0.001 0.000 0.303 24 T C 0.429 175.281 174.700 0.254 0.000 0.997 24 T CA 0.857 63.088 62.100 0.219 0.000 1.007 24 T CB 0.844 69.821 68.868 0.182 0.000 1.017 24 T HN 1.537 nan 8.240 nan 0.000 0.443 25 G N 4.041 112.959 108.800 0.196 0.000 2.591 25 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.298 25 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.298 25 G C 0.882 175.860 174.900 0.129 0.000 1.195 25 G CA 0.542 45.751 45.100 0.180 0.000 0.989 25 G HN 1.014 nan 8.290 nan 0.000 0.551 26 S N 0.681 116.433 115.700 0.087 0.000 2.582 26 S HA 0.544 5.014 4.470 -0.001 0.000 0.234 26 S C -0.240 174.175 174.600 -0.309 0.000 0.961 26 S CA -0.065 58.059 58.200 -0.128 0.000 0.953 26 S CB -0.155 62.907 63.200 -0.229 0.000 0.800 26 S HN 0.352 nan 8.310 nan 0.000 0.471 27 F N 0.864 120.858 119.950 0.073 0.000 2.492 27 F HA 0.560 5.086 4.527 -0.001 0.000 0.327 27 F C -0.078 175.771 175.800 0.082 0.000 1.079 27 F CA -0.955 57.075 58.000 0.049 0.000 0.967 27 F CB 1.467 40.523 39.000 0.093 0.000 1.169 27 F HN -0.258 nan 8.300 nan 0.000 0.472 28 V N 3.110 123.124 119.914 0.166 0.000 2.448 28 V HA 0.331 4.450 4.120 -0.001 0.000 0.295 28 V C -1.184 174.929 176.094 0.031 0.000 1.025 28 V CA -1.088 61.298 62.300 0.145 0.000 0.859 28 V CB 1.242 33.113 31.823 0.080 0.000 0.988 28 V HN 0.545 nan 8.190 nan 0.000 0.431 29 Y N 2.639 123.021 120.300 0.136 0.000 2.342 29 Y HA 0.507 5.057 4.550 -0.000 0.000 0.338 29 Y C 0.990 176.955 175.900 0.109 0.000 0.965 29 Y CA -0.562 57.607 58.100 0.116 0.000 1.159 29 Y CB 1.900 40.419 38.460 0.097 0.000 1.157 29 Y HN 0.735 nan 8.280 nan 0.000 0.486 30 T N -0.313 114.363 114.554 0.204 0.000 2.922 30 T HA 0.454 4.804 4.350 -0.001 0.000 0.285 30 T C 0.414 175.232 174.700 0.197 0.000 1.005 30 T CA -0.845 61.361 62.100 0.177 0.000 1.061 30 T CB 1.201 70.150 68.868 0.135 0.000 1.007 30 T HN 0.508 nan 8.240 nan 0.000 0.502 31 S N 0.695 116.513 115.700 0.197 0.000 2.596 31 S HA 0.457 4.926 4.470 -0.001 0.000 0.260 31 S C 1.053 175.754 174.600 0.168 0.000 1.336 31 S CA -0.237 58.083 58.200 0.200 0.000 0.993 31 S CB 0.060 63.430 63.200 0.283 0.000 0.923 31 S HN 1.083 nan 8.310 nan 0.000 0.567 32 G N 1.906 110.793 108.800 0.146 0.000 2.346 32 G HA2 0.200 4.160 3.960 -0.001 0.000 0.275 32 G HA3 0.200 4.160 3.960 -0.001 0.000 0.275 32 G C -0.227 174.748 174.900 0.124 0.000 1.190 32 G CA -0.407 44.787 45.100 0.156 0.000 1.015 32 G HN 0.453 nan 8.290 nan 0.000 0.441 33 Q N 0.921 120.797 119.800 0.127 0.000 2.314 33 Q HA 0.360 4.699 4.340 -0.001 0.000 0.258 33 Q C 0.642 176.695 176.000 0.089 0.000 0.954 33 Q CA -0.010 55.854 55.803 0.102 0.000 0.890 33 Q CB 1.870 30.657 28.738 0.082 0.000 1.210 33 Q HN 0.731 nan 8.270 nan 0.000 0.410 34 I N -0.974 119.639 120.570 0.071 0.000 2.846 34 I HA 0.521 4.690 4.170 -0.001 0.000 0.307 34 I C -2.224 173.921 176.117 0.046 0.000 1.053 34 I CA -2.911 58.423 61.300 0.057 0.000 1.050 34 I CB 2.511 40.537 38.000 0.042 0.000 1.239 34 I HN 0.249 nan 8.210 nan 0.000 0.439 35 P HA 0.198 nan 4.420 nan 0.000 0.228 35 P C -0.425 176.893 177.300 0.030 0.000 1.748 35 P CA 0.111 63.229 63.100 0.031 0.000 0.909 35 P CB -0.401 31.317 31.700 0.030 0.000 1.882 36 I N 1.257 121.848 120.570 0.034 0.000 2.395 36 I HA 0.142 4.311 4.170 -0.001 0.000 0.289 36 I C 0.990 177.125 176.117 0.030 0.000 1.023 36 I CA -0.730 60.590 61.300 0.033 0.000 1.350 36 I CB 0.091 38.116 38.000 0.042 0.000 1.409 36 I HN 0.038 nan 8.210 nan 0.000 0.507 37 N N 9.520 128.236 118.700 0.026 0.000 2.442 37 N HA 0.167 4.906 4.740 -0.001 0.000 0.265 37 N C -1.593 173.931 175.510 0.024 0.000 1.138 37 N CA -1.676 51.388 53.050 0.023 0.000 0.956 37 N CB 1.069 39.568 38.487 0.020 0.000 1.067 37 N HN 0.292 nan 8.380 nan 0.000 0.474 38 P HA -0.159 nan 4.420 nan 0.000 0.222 38 P C 0.483 177.794 177.300 0.019 0.000 1.147 38 P CA 1.325 64.439 63.100 0.023 0.000 0.790 38 P CB 0.471 32.184 31.700 0.022 0.000 0.780 39 Q N -0.065 119.745 119.800 0.017 0.000 1.994 39 Q HA -0.086 4.254 4.340 -0.001 0.000 0.198 39 Q C 2.367 178.375 176.000 0.014 0.000 0.976 39 Q CA 2.273 58.085 55.803 0.014 0.000 0.828 39 Q CB -0.987 27.759 28.738 0.013 0.000 0.894 39 Q HN 0.346 nan 8.270 nan 0.000 0.432 40 T N -3.171 111.392 114.554 0.016 0.000 3.014 40 T HA 0.162 4.511 4.350 -0.001 0.000 0.263 40 T C 1.534 176.244 174.700 0.017 0.000 1.078 40 T CA 0.711 62.820 62.100 0.015 0.000 1.135 40 T CB 0.098 68.975 68.868 0.015 0.000 0.895 40 T HN 0.524 nan 8.240 nan 0.000 0.480 41 G N 1.085 109.897 108.800 0.021 0.000 2.162 41 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.260 41 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.260 41 G C -0.161 174.754 174.900 0.025 0.000 0.976 41 G CA 0.323 45.438 45.100 0.025 0.000 0.655 41 G HN 0.638 nan 8.290 nan 0.000 0.533 42 E N -0.576 119.637 120.200 0.022 0.000 2.281 42 E HA 0.545 4.895 4.350 -0.001 0.000 0.262 42 E C 0.501 177.114 176.600 0.022 0.000 0.933 42 E CA -0.909 55.504 56.400 0.020 0.000 0.809 42 E CB 2.101 31.812 29.700 0.017 0.000 1.242 42 E HN 0.116 nan 8.360 nan 0.000 0.418 43 V N 1.841 121.767 119.914 0.020 0.000 2.599 43 V HA -0.037 4.082 4.120 -0.001 0.000 0.300 43 V C 0.781 176.887 176.094 0.020 0.000 1.034 43 V CA -0.209 62.103 62.300 0.021 0.000 1.115 43 V CB 0.290 32.125 31.823 0.019 0.000 0.934 43 V HN 0.477 nan 8.190 nan 0.000 0.485 44 V N 1.984 121.911 119.914 0.021 0.000 2.999 44 V HA 0.187 4.307 4.120 -0.001 0.000 0.307 44 V C 0.362 176.467 176.094 0.018 0.000 1.084 44 V CA -0.710 61.602 62.300 0.020 0.000 1.155 44 V CB 0.171 32.007 31.823 0.021 0.000 0.975 44 V HN 0.768 nan 8.190 nan 0.000 0.490 45 D N 1.991 122.401 120.400 0.017 0.000 2.368 45 D HA 0.571 5.211 4.640 -0.001 0.000 0.240 45 D C 0.664 176.975 176.300 0.017 0.000 1.169 45 D CA 1.748 55.758 54.000 0.016 0.000 0.906 45 D CB 1.028 41.836 40.800 0.014 0.000 1.187 45 D HN 1.390 nan 8.370 nan 0.000 0.435 46 G N -0.745 108.065 108.800 0.016 0.000 2.428 46 G HA2 0.321 4.281 3.960 -0.001 0.000 0.202 46 G HA3 0.321 4.281 3.960 -0.001 0.000 0.202 46 G C 0.130 175.040 174.900 0.018 0.000 1.247 46 G CA -0.209 44.901 45.100 0.017 0.000 1.020 46 G HN 0.794 nan 8.290 nan 0.000 0.529 47 G N -1.832 106.980 108.800 0.020 0.000 3.212 47 G HA2 0.654 4.614 3.960 -0.001 0.000 0.188 47 G HA3 0.654 4.614 3.960 -0.001 0.000 0.188 47 G C 1.124 176.040 174.900 0.025 0.000 1.254 47 G CA 0.505 45.618 45.100 0.021 0.000 0.957 47 G HN 1.387 nan 8.290 nan 0.000 0.596 48 I N 0.066 120.652 120.570 0.027 0.000 2.286 48 I HA -0.063 4.107 4.170 -0.001 0.000 0.248 48 I C 2.446 178.582 176.117 0.031 0.000 1.115 48 I CA 2.038 63.357 61.300 0.032 0.000 1.392 48 I CB -0.178 37.843 38.000 0.035 0.000 1.065 48 I HN 0.754 nan 8.210 nan 0.000 0.418 49 E N 0.116 120.332 120.200 0.026 0.000 2.077 49 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 49 E C 1.939 178.559 176.600 0.033 0.000 0.989 49 E CA 1.585 58.002 56.400 0.029 0.000 0.800 49 E CB -0.027 29.688 29.700 0.025 0.000 0.746 49 E HN 0.532 nan 8.360 nan 0.000 0.452 50 E N 0.433 120.650 120.200 0.029 0.000 2.107 50 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 50 E C 2.099 178.715 176.600 0.027 0.000 0.982 50 E CA 1.047 57.465 56.400 0.029 0.000 0.809 50 E CB -0.027 29.688 29.700 0.025 0.000 0.756 50 E HN 0.325 nan 8.360 nan 0.000 0.459 51 Q N -0.163 119.654 119.800 0.028 0.000 2.079 51 Q HA -0.060 4.280 4.340 -0.001 0.000 0.200 51 Q C 2.225 178.240 176.000 0.025 0.000 0.974 51 Q CA 1.190 57.010 55.803 0.028 0.000 0.840 51 Q CB -0.170 28.589 28.738 0.034 0.000 0.898 51 Q HN 0.287 nan 8.270 nan 0.000 0.430 52 A N 1.924 124.761 122.820 0.029 0.000 1.865 52 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 52 A C 2.049 179.616 177.584 -0.029 0.000 1.191 52 A CA 1.840 53.891 52.037 0.023 0.000 0.623 52 A CB -0.577 18.448 19.000 0.042 0.000 0.826 52 A HN 0.250 nan 8.150 nan 0.000 0.444 53 K N -1.008 119.391 120.400 -0.002 0.000 2.020 53 K HA -0.315 4.005 4.320 -0.001 0.000 0.212 53 K C 2.332 178.904 176.600 -0.048 0.000 1.050 53 K CA 2.153 58.437 56.287 -0.005 0.000 0.929 53 K CB -0.229 32.312 32.500 0.068 0.000 0.714 53 K HN 0.421 nan 8.250 nan 0.000 0.443 54 Q N 0.625 120.417 119.800 -0.012 0.000 2.061 54 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 54 Q C 1.942 177.924 176.000 -0.031 0.000 0.984 54 Q CA 1.818 57.615 55.803 -0.009 0.000 0.846 54 Q CB -0.287 28.458 28.738 0.011 0.000 0.902 54 Q HN 0.241 nan 8.270 nan 0.000 0.421 55 V N 0.226 120.122 119.914 -0.030 0.000 2.332 55 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 55 V C 2.220 178.259 176.094 -0.091 0.000 1.055 55 V CA 1.872 64.157 62.300 -0.024 0.000 1.038 55 V CB -0.481 31.351 31.823 0.015 0.000 0.651 55 V HN 0.385 nan 8.190 nan 0.000 0.450 56 L N -0.783 120.302 121.223 -0.230 0.000 2.240 56 L HA -0.050 4.290 4.340 -0.001 0.000 0.211 56 L C 2.627 179.264 176.870 -0.389 0.000 1.106 56 L CA 0.872 55.429 54.840 -0.471 0.000 0.793 56 L CB -0.468 40.946 42.059 -1.074 0.000 0.927 56 L HN 0.300 nan 8.230 nan 0.000 0.446 57 E N 0.196 120.272 120.200 -0.208 0.000 2.072 57 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 57 E C 1.857 178.445 176.600 -0.020 0.000 0.985 57 E CA 0.867 57.247 56.400 -0.033 0.000 0.801 57 E CB -0.288 29.426 29.700 0.023 0.000 0.750 57 E HN 0.451 nan 8.360 nan 0.000 0.452 58 N N 1.108 119.794 118.700 -0.022 0.000 2.104 58 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 58 N C 1.909 177.426 175.510 0.012 0.000 1.024 58 N CA 0.620 53.674 53.050 0.007 0.000 0.853 58 N CB -0.486 38.014 38.487 0.022 0.000 1.008 58 N HN 0.096 nan 8.380 nan 0.000 0.424 59 L N 1.672 122.891 121.223 -0.007 0.000 2.027 59 L HA -0.087 4.252 4.340 -0.001 0.000 0.206 59 L C 2.161 179.035 176.870 0.007 0.000 1.074 59 L CA 1.723 56.571 54.840 0.013 0.000 0.745 59 L CB -0.580 41.485 42.059 0.010 0.000 0.898 59 L HN 0.071 nan 8.230 nan 0.000 0.433 60 K N -0.477 119.910 120.400 -0.022 0.000 2.015 60 K HA -0.265 4.055 4.320 -0.001 0.000 0.216 60 K C 1.908 178.516 176.600 0.013 0.000 1.052 60 K CA 2.156 58.443 56.287 -0.001 0.000 0.937 60 K CB -0.222 32.296 32.500 0.029 0.000 0.719 60 K HN 0.455 nan 8.250 nan 0.000 0.446 61 N N 0.271 118.981 118.700 0.016 0.000 2.216 61 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 61 N C 1.898 177.422 175.510 0.024 0.000 1.017 61 N CA 1.003 54.064 53.050 0.019 0.000 0.861 61 N CB -0.223 38.276 38.487 0.019 0.000 0.986 61 N HN 0.039 nan 8.380 nan 0.000 0.428 62 V N 2.034 121.967 119.914 0.031 0.000 2.261 62 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 62 V C 2.484 178.603 176.094 0.042 0.000 1.047 62 V CA 1.261 63.586 62.300 0.041 0.000 1.015 62 V CB -0.568 31.290 31.823 0.057 0.000 0.642 62 V HN 0.195 nan 8.190 nan 0.000 0.446 63 L N -0.388 120.860 121.223 0.041 0.000 2.012 63 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 63 L C 2.609 179.496 176.870 0.027 0.000 1.073 63 L CA 1.874 56.737 54.840 0.039 0.000 0.748 63 L CB -0.641 41.441 42.059 0.039 0.000 0.891 63 L HN 0.395 nan 8.230 nan 0.000 0.431 64 E N -0.079 120.132 120.200 0.019 0.000 2.077 64 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 64 E C 2.273 178.881 176.600 0.013 0.000 0.989 64 E CA 1.041 57.449 56.400 0.012 0.000 0.800 64 E CB -0.189 29.515 29.700 0.007 0.000 0.746 64 E HN 0.502 nan 8.360 nan 0.000 0.452 65 A N 1.262 124.093 122.820 0.018 0.000 2.076 65 A HA -0.097 4.223 4.320 -0.001 0.000 0.220 65 A C 2.234 179.831 177.584 0.022 0.000 1.160 65 A CA 1.514 53.562 52.037 0.018 0.000 0.653 65 A CB -0.372 18.640 19.000 0.020 0.000 0.801 65 A HN 0.270 nan 8.150 nan 0.000 0.455 66 A N -1.899 120.938 122.820 0.029 0.000 2.238 66 A HA 0.415 4.735 4.320 -0.001 0.000 0.208 66 A C 1.797 179.395 177.584 0.023 0.000 1.177 66 A CA 1.141 53.198 52.037 0.034 0.000 0.804 66 A CB -0.866 18.164 19.000 0.049 0.000 0.823 66 A HN 1.847 nan 8.150 nan 0.000 0.482 67 G N -0.917 107.891 108.800 0.014 0.000 2.148 67 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.254 67 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.254 67 G C 0.486 175.386 174.900 0.001 0.000 0.981 67 G CA 0.868 45.971 45.100 0.005 0.000 0.670 67 G HN 1.058 nan 8.290 nan 0.000 0.528 68 S N -1.092 114.613 115.700 0.007 0.000 2.667 68 S HA 0.939 5.408 4.470 -0.001 0.000 0.292 68 S C 0.467 175.071 174.600 0.006 0.000 1.108 68 S CA 1.123 59.325 58.200 0.004 0.000 0.992 68 S CB 1.686 64.893 63.200 0.012 0.000 1.269 68 S HN 2.000 nan 8.310 nan 0.000 0.528 69 S N -0.891 114.816 115.700 0.011 0.000 2.655 69 S HA 0.383 4.853 4.470 -0.001 0.000 0.266 69 S C 0.379 174.995 174.600 0.028 0.000 1.149 69 S CA -0.718 57.487 58.200 0.009 0.000 0.818 69 S CB 0.050 63.247 63.200 -0.005 0.000 1.130 69 S HN 0.500 nan 8.310 nan 0.000 0.476 70 L N 0.959 122.183 121.223 0.002 0.000 2.141 70 L HA 0.010 4.350 4.340 -0.001 0.000 0.209 70 L C 2.433 179.363 176.870 0.099 0.000 1.094 70 L CA 1.421 56.263 54.840 0.003 0.000 0.763 70 L CB -0.690 41.234 42.059 -0.224 0.000 0.908 70 L HN 0.767 nan 8.230 nan 0.000 0.437 71 N N 0.427 119.152 118.700 0.040 0.000 2.453 71 N HA -0.146 4.593 4.740 -0.001 0.000 0.183 71 N C 1.168 176.712 175.510 0.056 0.000 1.041 71 N CA 1.125 54.204 53.050 0.049 0.000 0.900 71 N CB 0.117 38.606 38.487 0.003 0.000 0.961 71 N HN 0.260 nan 8.380 nan 0.000 0.443 72 K N -0.748 119.684 120.400 0.053 0.000 2.399 72 K HA 0.216 4.535 4.320 -0.001 0.000 0.204 72 K C -0.549 176.080 176.600 0.048 0.000 1.023 72 K CA -0.179 56.125 56.287 0.029 0.000 1.127 72 K CB 1.270 33.769 32.500 -0.002 0.000 0.856 72 K HN -0.090 nan 8.250 nan 0.000 0.514 73 V N 2.254 122.234 119.914 0.109 0.000 2.555 73 V HA -0.029 4.091 4.120 -0.001 0.000 0.286 73 V C 1.317 177.452 176.094 0.069 0.000 1.044 73 V CA -0.000 62.367 62.300 0.112 0.000 1.026 73 V CB 1.276 33.235 31.823 0.226 0.000 0.981 73 V HN 0.139 nan 8.190 nan 0.000 0.480 74 V N 1.556 121.496 119.914 0.043 0.000 3.379 74 V HA 0.449 4.569 4.120 -0.001 0.000 0.249 74 V C 0.427 176.532 176.094 0.019 0.000 1.184 74 V CA 0.456 62.779 62.300 0.038 0.000 1.106 74 V CB 0.114 31.974 31.823 0.063 0.000 0.826 74 V HN 0.680 nan 8.190 nan 0.000 0.465 75 K N 1.850 122.252 120.400 0.003 0.000 2.550 75 K HA 0.604 4.924 4.320 -0.001 0.000 0.252 75 K C -0.663 175.926 176.600 -0.018 0.000 0.943 75 K CA 0.418 56.697 56.287 -0.013 0.000 0.806 75 K CB 1.904 34.398 32.500 -0.010 0.000 1.289 75 K HN 0.538 nan 8.250 nan 0.000 0.435 76 T N -0.421 114.113 114.554 -0.032 0.000 2.908 76 T HA 0.704 5.053 4.350 -0.001 0.000 0.290 76 T C -0.642 174.008 174.700 -0.082 0.000 1.034 76 T CA -0.705 61.383 62.100 -0.019 0.000 1.010 76 T CB 1.642 70.534 68.868 0.040 0.000 1.068 76 T HN 0.372 nan 8.240 nan 0.000 0.481 77 T N 1.730 116.207 114.554 -0.129 0.000 2.812 77 T HA 0.578 4.928 4.350 -0.001 0.000 0.282 77 T C -0.660 173.777 174.700 -0.438 0.000 0.990 77 T CA -0.599 61.291 62.100 -0.351 0.000 0.960 77 T CB 1.335 69.928 68.868 -0.458 0.000 0.948 77 T HN 0.634 nan 8.240 nan 0.000 0.438 78 V N 4.568 124.207 119.914 -0.458 0.000 2.334 78 V HA 0.477 4.597 4.120 -0.001 0.000 0.281 78 V C -0.964 174.906 176.094 -0.373 0.000 1.016 78 V CA -0.828 61.311 62.300 -0.268 0.000 0.832 78 V CB 0.358 32.135 31.823 -0.077 0.000 0.999 78 V HN 0.772 nan 8.190 nan 0.000 0.439 79 F N 6.089 126.051 119.950 0.019 0.000 2.404 79 F HA 0.699 5.226 4.527 -0.001 0.000 0.354 79 F C 0.366 176.177 175.800 0.018 0.000 1.122 79 F CA -0.750 57.249 58.000 -0.000 0.000 1.080 79 F CB 1.165 40.165 39.000 0.001 0.000 1.131 79 F HN 0.392 nan 8.300 nan 0.000 0.471 80 I N -0.318 120.353 120.570 0.168 0.000 2.892 80 I HA 0.607 4.777 4.170 -0.001 0.000 0.306 80 I C 0.396 176.569 176.117 0.093 0.000 1.078 80 I CA -1.226 60.148 61.300 0.123 0.000 1.032 80 I CB 2.274 40.344 38.000 0.116 0.000 1.229 80 I HN 0.360 nan 8.210 nan 0.000 0.435 81 K N 1.278 121.724 120.400 0.076 0.000 2.365 81 K HA 0.132 4.452 4.320 -0.001 0.000 0.197 81 K C -0.151 176.476 176.600 0.044 0.000 1.042 81 K CA 1.096 57.414 56.287 0.051 0.000 0.987 81 K CB 0.069 32.594 32.500 0.042 0.000 0.779 81 K HN 0.843 nan 8.250 nan 0.000 0.484 85 S N 0.034 115.785 115.700 0.085 0.000 2.607 85 S HA 0.004 4.473 4.470 -0.001 0.000 0.224 85 S C 1.633 176.291 174.600 0.097 0.000 0.969 85 S CA -0.127 58.118 58.200 0.075 0.000 0.927 85 S CB -0.475 62.765 63.200 0.067 0.000 0.772 85 S HN 0.163 nan 8.310 nan 0.000 0.533 86 F N 2.774 122.714 119.950 -0.016 0.000 2.269 86 F HA 0.143 4.670 4.527 0.001 0.000 0.301 86 F C 2.325 178.107 175.800 -0.031 0.000 1.082 86 F CA 0.285 58.267 58.000 -0.031 0.000 1.360 86 F CB -0.805 38.165 39.000 -0.050 0.000 1.041 86 F HN 0.339 nan 8.300 nan 0.000 0.512 87 A N 0.228 122.961 122.820 -0.145 0.000 1.940 87 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 87 A C 2.292 179.748 177.584 -0.214 0.000 1.176 87 A CA 1.890 53.802 52.037 -0.209 0.000 0.631 87 A CB -0.595 18.360 19.000 -0.076 0.000 0.814 87 A HN 0.450 nan 8.150 nan 0.000 0.446 88 K N -0.514 119.805 120.400 -0.134 0.000 2.057 88 K HA -0.033 4.286 4.320 -0.001 0.000 0.206 88 K C 1.866 178.401 176.600 -0.109 0.000 1.050 88 K CA 1.280 57.515 56.287 -0.087 0.000 0.935 88 K CB -0.359 32.121 32.500 -0.032 0.000 0.715 88 K HN 0.297 nan 8.250 nan 0.000 0.439 89 V N 2.162 121.978 119.914 -0.164 0.000 2.287 89 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 89 V C 2.066 178.016 176.094 -0.239 0.000 1.053 89 V CA 1.866 64.073 62.300 -0.156 0.000 1.027 89 V CB -0.624 31.130 31.823 -0.116 0.000 0.646 89 V HN 0.360 nan 8.190 nan 0.000 0.447 90 N N 0.085 118.439 118.700 -0.577 0.000 2.104 90 N HA -0.220 4.520 4.740 -0.001 0.000 0.190 90 N C 1.952 177.382 175.510 -0.133 0.000 1.024 90 N CA 1.912 54.670 53.050 -0.487 0.000 0.853 90 N CB -0.239 37.840 38.487 -0.681 0.000 1.008 90 N HN 0.669 nan 8.380 nan 0.000 0.424 91 E N -0.288 119.844 120.200 -0.113 0.000 2.077 91 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 91 E C 1.744 178.377 176.600 0.056 0.000 0.989 91 E CA 1.089 57.475 56.400 -0.024 0.000 0.800 91 E CB 0.120 29.801 29.700 -0.033 0.000 0.746 91 E HN 0.119 nan 8.360 nan 0.000 0.452 92 V N 0.359 120.321 119.914 0.080 0.000 2.307 92 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 92 V C 2.102 178.379 176.094 0.304 0.000 1.045 92 V CA 2.002 64.403 62.300 0.168 0.000 1.024 92 V CB -0.793 31.109 31.823 0.131 0.000 0.651 92 V HN 0.406 nan 8.190 nan 0.000 0.449 93 Y N 1.489 121.870 120.300 0.135 0.000 2.151 93 Y HA -0.324 4.226 4.550 -0.001 0.000 0.284 93 Y C 2.425 178.534 175.900 0.348 0.000 1.166 93 Y CA 1.871 60.119 58.100 0.247 0.000 1.163 93 Y CB -0.417 38.118 38.460 0.126 0.000 0.974 93 Y HN 0.177 nan 8.280 nan 0.000 0.511 94 A N 0.197 123.264 122.820 0.412 0.000 2.024 94 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 94 A C 2.078 179.787 177.584 0.210 0.000 1.164 94 A CA 1.996 54.201 52.037 0.280 0.000 0.643 94 A CB -0.567 18.510 19.000 0.129 0.000 0.806 94 A HN 0.583 nan 8.150 nan 0.000 0.451 95 K N -2.038 118.449 120.400 0.145 0.000 2.439 95 K HA -0.038 4.281 4.320 -0.001 0.000 0.197 95 K C 0.827 177.270 176.600 -0.262 0.000 1.041 95 K CA 1.027 57.281 56.287 -0.056 0.000 0.970 95 K CB -0.117 32.297 32.500 -0.144 0.000 0.773 95 K HN 0.676 nan 8.250 nan 0.000 0.479 96 Y N -1.067 119.114 120.300 -0.198 0.000 2.449 96 Y HA 0.207 4.757 4.550 0.000 0.000 0.254 96 Y C 0.088 175.498 175.900 -0.817 0.000 1.140 96 Y CA -0.265 57.502 58.100 -0.554 0.000 1.272 96 Y CB 0.583 38.563 38.460 -0.801 0.000 1.114 96 Y HN -0.179 nan 8.280 nan 0.000 0.525 97 F N -0.902 119.098 119.950 0.083 0.000 2.577 97 F HA 0.552 5.078 4.527 -0.001 0.000 0.318 97 F C 0.143 176.059 175.800 0.193 0.000 1.065 97 F CA -1.402 56.674 58.000 0.127 0.000 0.929 97 F CB 1.646 40.746 39.000 0.167 0.000 1.237 97 F HN -0.340 nan 8.300 nan 0.000 0.468 98 S N -0.617 115.226 115.700 0.238 0.000 2.638 98 S HA 0.576 5.046 4.470 -0.001 0.000 0.302 98 S C -0.940 173.436 174.600 -0.373 0.000 1.096 98 S CA -1.124 57.052 58.200 -0.040 0.000 0.953 98 S CB 1.694 64.870 63.200 -0.040 0.000 1.107 98 S HN 0.609 nan 8.310 nan 0.000 0.503 99 E N 1.993 121.833 120.200 -0.600 0.000 2.360 99 E HA 0.290 4.640 4.350 -0.001 0.000 0.269 99 E C -2.033 174.415 176.600 -0.254 0.000 1.022 99 E CA -1.460 54.570 56.400 -0.616 0.000 0.887 99 E CB 0.103 29.520 29.700 -0.473 0.000 0.990 99 E HN 0.469 nan 8.360 nan 0.000 0.426 100 P HA 0.035 nan 4.420 nan 0.000 0.276 100 P C -1.173 176.065 177.300 -0.104 0.000 1.243 100 P CA 0.099 63.109 63.100 -0.151 0.000 0.768 100 P CB 0.209 31.881 31.700 -0.047 0.000 0.856 101 Y N 3.058 123.388 120.300 0.050 0.000 2.379 101 Y HA 0.203 4.752 4.550 -0.001 0.000 0.337 101 Y C -1.253 174.647 175.900 0.000 0.000 1.238 101 Y CA -1.785 56.345 58.100 0.050 0.000 1.405 101 Y CB -1.014 37.485 38.460 0.064 0.000 1.310 101 Y HN 0.365 nan 8.280 nan 0.000 0.569 102 P HA 0.082 nan 4.420 nan 0.000 0.267 102 P C -0.741 176.574 177.300 0.024 0.000 1.200 102 P CA -0.159 62.948 63.100 0.012 0.000 0.772 102 P CB 0.426 32.044 31.700 -0.138 0.000 0.855 103 A N 3.271 126.099 122.820 0.013 0.000 2.507 103 A HA 0.287 4.606 4.320 -0.001 0.000 0.235 103 A C 0.427 177.987 177.584 -0.039 0.000 1.070 103 A CA 0.497 52.530 52.037 -0.006 0.000 0.768 103 A CB -0.205 18.792 19.000 -0.004 0.000 1.011 103 A HN 0.647 nan 8.150 nan 0.000 0.502 104 R N 0.274 120.735 120.500 -0.064 0.000 2.604 104 R HA 0.511 4.851 4.340 -0.001 0.000 0.270 104 R C -1.592 174.629 176.300 -0.132 0.000 1.052 104 R CA -0.263 55.773 56.100 -0.107 0.000 0.902 104 R CB 1.798 32.007 30.300 -0.151 0.000 1.233 104 R HN 0.726 nan 8.270 nan 0.000 0.455 105 S N 1.941 117.539 115.700 -0.169 0.000 2.502 105 S HA 0.497 4.966 4.470 -0.001 0.000 0.304 105 S C -1.463 172.965 174.600 -0.287 0.000 1.097 105 S CA -0.560 57.520 58.200 -0.200 0.000 1.045 105 S CB 1.605 64.702 63.200 -0.172 0.000 1.019 105 S HN 0.604 nan 8.310 nan 0.000 0.481 106 C N 4.691 123.798 119.300 -0.322 0.000 2.364 106 C HA 0.867 5.326 4.460 -0.001 0.000 0.324 106 C C -0.532 174.258 174.990 -0.333 0.000 1.234 106 C CA -0.283 58.485 59.018 -0.416 0.000 1.417 106 C CB -0.763 26.539 27.740 -0.730 0.000 2.101 106 C HN 0.792 nan 8.230 nan 0.000 0.466 107 V N 3.311 123.083 119.914 -0.236 0.000 2.925 107 V HA 0.639 4.758 4.120 -0.001 0.000 0.311 107 V C -0.681 175.398 176.094 -0.026 0.000 1.104 107 V CA -0.569 61.666 62.300 -0.108 0.000 0.954 107 V CB 1.794 33.611 31.823 -0.011 0.000 1.022 107 V HN 0.899 nan 8.190 nan 0.000 0.427 108 E N 2.247 122.436 120.200 -0.020 0.000 2.229 108 E HA 0.587 4.937 4.350 -0.001 0.000 0.283 108 E C -0.407 176.220 176.600 0.045 0.000 1.030 108 E CA -0.569 55.843 56.400 0.021 0.000 0.836 108 E CB 1.784 31.484 29.700 -0.000 0.000 1.068 108 E HN 1.019 nan 8.360 nan 0.000 0.401 109 V N 1.435 121.387 119.914 0.063 0.000 3.096 109 V HA 0.373 4.492 4.120 -0.001 0.000 0.319 109 V C 0.965 177.065 176.094 0.011 0.000 1.103 109 V CA 0.082 62.402 62.300 0.034 0.000 1.016 109 V CB 1.445 33.278 31.823 0.017 0.000 1.090 109 V HN 0.760 nan 8.190 nan 0.000 0.449 110 S N -0.407 115.288 115.700 -0.008 0.000 2.470 110 S HA 0.168 4.637 4.470 -0.001 0.000 0.225 110 S C 0.684 175.277 174.600 -0.012 0.000 1.006 110 S CA 0.651 58.846 58.200 -0.009 0.000 0.934 110 S CB -0.106 63.086 63.200 -0.014 0.000 0.778 110 S HN 1.055 nan 8.310 nan 0.000 0.517 111 K N -0.522 119.864 120.400 -0.024 0.000 2.610 111 K HA 0.686 5.005 4.320 -0.001 0.000 0.278 111 K C -2.085 174.489 176.600 -0.045 0.000 0.964 111 K CA -0.808 55.464 56.287 -0.026 0.000 0.859 111 K CB 1.214 33.697 32.500 -0.028 0.000 1.434 111 K HN 0.355 nan 8.250 nan 0.000 0.410 112 L N 1.984 123.187 121.223 -0.033 0.000 2.283 112 L HA 0.671 5.011 4.340 -0.001 0.000 0.259 112 L C -2.194 174.652 176.870 -0.040 0.000 1.027 112 L CA -2.699 52.114 54.840 -0.045 0.000 0.828 112 L CB 2.434 44.488 42.059 -0.009 0.000 1.380 112 L HN 0.573 nan 8.230 nan 0.000 0.425 113 P HA 0.041 nan 4.420 nan 0.000 0.264 113 P C -0.602 176.686 177.300 -0.020 0.000 1.193 113 P CA 0.032 63.106 63.100 -0.044 0.000 0.763 113 P CB 0.241 31.906 31.700 -0.058 0.000 0.810 114 K N 2.139 122.530 120.400 -0.015 0.000 3.130 114 K HA -0.237 4.083 4.320 -0.001 0.000 0.282 114 K C 0.974 177.574 176.600 0.000 0.000 1.145 114 K CA 0.980 57.264 56.287 -0.004 0.000 0.831 114 K CB -2.523 29.980 32.500 0.003 0.000 1.226 114 K HN 1.013 nan 8.250 nan 0.000 0.478 115 G N 0.208 109.007 108.800 -0.003 0.000 2.179 115 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.257 115 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.257 115 G C 0.403 175.309 174.900 0.011 0.000 1.010 115 G CA 0.550 45.652 45.100 0.003 0.000 0.736 115 G HN 0.856 nan 8.290 nan 0.000 0.513 116 V N -2.130 117.793 119.914 0.014 0.000 3.287 116 V HA 0.509 4.629 4.120 -0.001 0.000 0.306 116 V C 1.746 177.861 176.094 0.034 0.000 1.103 116 V CA 0.537 62.852 62.300 0.025 0.000 1.159 116 V CB 0.940 32.781 31.823 0.029 0.000 1.036 116 V HN 0.216 nan 8.190 nan 0.000 0.487 117 L N 2.377 123.625 121.223 0.043 0.000 2.585 117 L HA 0.539 4.879 4.340 -0.001 0.000 0.226 117 L C 0.579 177.495 176.870 0.075 0.000 1.113 117 L CA 0.605 55.477 54.840 0.053 0.000 0.876 117 L CB 0.185 42.273 42.059 0.049 0.000 1.072 117 L HN 0.709 nan 8.230 nan 0.000 0.468 118 I N -0.578 120.042 120.570 0.082 0.000 2.842 118 I HA 0.301 4.470 4.170 -0.001 0.000 0.297 118 I C -1.722 174.469 176.117 0.122 0.000 1.380 118 I CA -0.365 61.002 61.300 0.112 0.000 1.018 118 I CB 2.695 40.759 38.000 0.107 0.000 1.311 118 I HN -0.087 nan 8.210 nan 0.000 0.439 119 E N 7.402 127.710 120.200 0.180 0.000 2.308 119 E HA 0.594 4.943 4.350 -0.001 0.000 0.275 119 E C -1.976 174.770 176.600 0.242 0.000 0.890 119 E CA -0.621 55.902 56.400 0.205 0.000 0.754 119 E CB 2.183 32.018 29.700 0.224 0.000 1.207 119 E HN 0.569 nan 8.360 nan 0.000 0.426 120 I N 4.014 124.695 120.570 0.185 0.000 2.499 120 I HA 0.263 4.432 4.170 -0.001 0.000 0.288 120 I C -0.370 175.838 176.117 0.153 0.000 1.048 120 I CA -0.730 60.660 61.300 0.150 0.000 1.062 120 I CB 1.916 40.008 38.000 0.153 0.000 1.238 120 I HN 0.549 nan 8.210 nan 0.000 0.426 121 E N 6.041 126.327 120.200 0.143 0.000 2.222 121 E HA 0.887 5.237 4.350 -0.001 0.000 0.267 121 E C -1.252 175.410 176.600 0.103 0.000 0.963 121 E CA -0.956 55.531 56.400 0.145 0.000 0.837 121 E CB 2.680 32.493 29.700 0.188 0.000 1.183 121 E HN 0.591 nan 8.360 nan 0.000 0.403 122 A N 1.578 124.459 122.820 0.102 0.000 2.498 122 A HA 0.557 4.876 4.320 -0.001 0.000 0.298 122 A C -1.211 176.386 177.584 0.021 0.000 1.075 122 A CA -0.813 51.266 52.037 0.069 0.000 0.714 122 A CB 1.948 21.007 19.000 0.099 0.000 1.299 122 A HN 0.376 nan 8.150 nan 0.000 0.407 123 V N 1.005 120.897 119.914 -0.036 0.000 2.417 123 V HA 0.763 4.883 4.120 -0.001 0.000 0.291 123 V C 0.456 176.522 176.094 -0.047 0.000 1.024 123 V CA 0.113 62.318 62.300 -0.158 0.000 0.861 123 V CB 1.036 32.708 31.823 -0.252 0.000 0.985 123 V HN 1.414 nan 8.190 nan 0.000 0.436 124 A N 5.387 128.186 122.820 -0.035 0.000 2.485 124 A HA 0.969 5.289 4.320 -0.001 0.000 0.292 124 A C -0.637 176.932 177.584 -0.025 0.000 1.147 124 A CA -0.776 51.264 52.037 0.006 0.000 0.750 124 A CB 1.694 20.709 19.000 0.025 0.000 1.331 124 A HN 0.944 nan 8.150 nan 0.000 0.419 125 I N -1.964 118.555 120.570 -0.086 0.000 2.707 125 I HA 0.785 4.955 4.170 -0.001 0.000 0.309 125 I C -0.013 176.031 176.117 -0.121 0.000 1.001 125 I CA -0.816 60.356 61.300 -0.214 0.000 1.129 125 I CB 1.869 39.684 38.000 -0.310 0.000 1.308 125 I HN 0.612 nan 8.210 nan 0.000 0.466 126 K N 0.000 120.320 120.400 -0.133 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 126 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 126 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543