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 1aoh_1_B DATA FIRST_RESID 1 DATA SEQUENCE TDLDAVRIKV DTVNAKPGDT VRIPVRFSGI PSKGIANCDF VYSYDPNVLE DATA SEQUENCE IIEIEPGELI VDPNPTKSFD TAVYPDRKMI VFLFAEDSGT GAYAITEDGV DATA SEQUENCE FATIVAKVKS GAPNGLSVIK FVEVGGFANN DLVEQKTQFF DGGVNVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.714 174.700 0.023 0.000 1.109 1 T CA 0.000 62.146 62.100 0.077 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.008 0.000 0.612 2 D N 3.164 123.572 120.400 0.013 0.000 2.396 2 D HA 0.299 4.939 4.640 0.000 0.000 0.225 2 D C 1.313 177.587 176.300 -0.043 0.000 1.121 2 D CA -0.683 53.302 54.000 -0.025 0.000 0.853 2 D CB 0.761 41.534 40.800 -0.046 0.000 1.043 2 D HN 0.467 nan 8.370 nan 0.000 0.500 3 L N 2.418 123.617 121.223 -0.039 0.000 2.450 3 L HA -0.076 4.264 4.340 0.000 0.000 0.224 3 L C 0.915 177.753 176.870 -0.053 0.000 1.149 3 L CA 0.753 55.565 54.840 -0.046 0.000 0.816 3 L CB -0.016 42.021 42.059 -0.036 0.000 0.932 3 L HN 0.351 nan 8.230 nan 0.000 0.449 4 D N 0.025 120.392 120.400 -0.056 0.000 2.340 4 D HA 0.216 4.856 4.640 0.000 0.000 0.217 4 D C 0.708 176.955 176.300 -0.088 0.000 1.081 4 D CA 0.233 54.198 54.000 -0.059 0.000 0.842 4 D CB 0.586 41.358 40.800 -0.046 0.000 0.934 4 D HN 0.221 nan 8.370 nan 0.000 0.511 5 A N 0.298 123.049 122.820 -0.115 0.000 2.330 5 A HA 0.546 4.866 4.320 0.000 0.000 0.329 5 A C -0.107 177.337 177.584 -0.234 0.000 1.135 5 A CA -0.533 51.394 52.037 -0.182 0.000 0.817 5 A CB 1.598 20.484 19.000 -0.190 0.000 1.269 5 A HN -0.059 nan 8.150 nan 0.000 0.469 6 V N 1.872 121.561 119.914 -0.374 0.000 2.461 6 V HA 0.275 4.396 4.120 0.000 0.000 0.275 6 V C 0.298 176.057 176.094 -0.558 0.000 1.047 6 V CA -0.016 62.002 62.300 -0.470 0.000 0.955 6 V CB 0.607 32.010 31.823 -0.700 0.000 0.988 6 V HN 0.857 nan 8.190 nan 0.000 0.471 7 R N 4.662 124.946 120.500 -0.361 0.000 2.294 7 R HA 0.652 4.992 4.340 0.000 0.000 0.319 7 R C -1.118 175.003 176.300 -0.299 0.000 0.984 7 R CA -0.401 55.555 56.100 -0.240 0.000 0.861 7 R CB 1.271 31.571 30.300 0.000 0.000 1.104 7 R HN 0.547 nan 8.270 nan 0.000 0.451 8 I N 2.296 122.609 120.570 -0.429 0.000 2.378 8 I HA 0.362 4.532 4.170 0.000 0.000 0.291 8 I C -0.308 175.838 176.117 0.047 0.000 0.992 8 I CA -0.228 60.890 61.300 -0.303 0.000 1.154 8 I CB 1.580 39.060 38.000 -0.867 0.000 1.315 8 I HN 0.415 nan 8.210 nan 0.000 0.448 9 K N 5.247 125.720 120.400 0.121 0.000 2.513 9 K HA 0.665 4.985 4.320 0.000 0.000 0.251 9 K C -1.637 175.008 176.600 0.075 0.000 0.939 9 K CA -0.615 55.767 56.287 0.159 0.000 0.793 9 K CB 2.033 34.570 32.500 0.062 0.000 1.241 9 K HN 0.340 nan 8.250 nan 0.000 0.431 10 V N 3.256 123.206 119.914 0.059 0.000 2.546 10 V HA 0.109 4.229 4.120 0.000 0.000 0.284 10 V C 0.041 176.155 176.094 0.033 0.000 1.050 10 V CA -0.515 61.775 62.300 -0.016 0.000 0.981 10 V CB 1.261 33.022 31.823 -0.103 0.000 0.990 10 V HN 0.812 nan 8.190 nan 0.000 0.474 11 D N 2.191 122.603 120.400 0.019 0.000 2.361 11 D HA 0.243 4.883 4.640 0.000 0.000 0.239 11 D C 0.171 176.494 176.300 0.039 0.000 1.200 11 D CA 0.392 54.404 54.000 0.021 0.000 0.915 11 D CB 0.627 41.434 40.800 0.011 0.000 1.170 11 D HN 0.596 nan 8.370 nan 0.000 0.444 12 T N 0.671 115.246 114.554 0.035 0.000 2.842 12 T HA 0.477 4.827 4.350 0.000 0.000 0.308 12 T C -0.180 174.538 174.700 0.031 0.000 1.041 12 T CA -0.770 61.356 62.100 0.045 0.000 0.964 12 T CB 0.552 69.448 68.868 0.048 0.000 0.972 12 T HN 0.227 nan 8.240 nan 0.000 0.460 13 V N 1.676 121.609 119.914 0.033 0.000 2.769 13 V HA 0.704 4.824 4.120 0.000 0.000 0.312 13 V C -0.394 175.716 176.094 0.027 0.000 1.058 13 V CA -1.142 61.172 62.300 0.024 0.000 0.952 13 V CB 1.804 33.639 31.823 0.021 0.000 1.019 13 V HN 0.666 nan 8.190 nan 0.000 0.445 14 N N 1.794 120.506 118.700 0.021 0.000 2.456 14 N HA 0.846 5.586 4.740 0.000 0.000 0.296 14 N C -0.330 175.192 175.510 0.020 0.000 1.102 14 N CA 0.016 53.079 53.050 0.022 0.000 0.924 14 N CB 2.034 40.531 38.487 0.017 0.000 1.186 14 N HN 1.276 nan 8.380 nan 0.000 0.492 15 A N -0.454 122.380 122.820 0.022 0.000 2.586 15 A HA 0.694 5.014 4.320 0.000 0.000 0.290 15 A C -0.869 176.727 177.584 0.021 0.000 1.086 15 A CA -0.742 51.307 52.037 0.021 0.000 0.665 15 A CB 0.646 19.660 19.000 0.024 0.000 1.279 15 A HN 0.718 nan 8.150 nan 0.000 0.423 16 K N 0.341 120.752 120.400 0.018 0.000 2.166 16 K HA 0.870 5.190 4.320 0.000 0.000 0.245 16 K C -3.135 173.477 176.600 0.020 0.000 0.967 16 K CA -1.980 54.318 56.287 0.018 0.000 0.863 16 K CB 0.281 32.789 32.500 0.014 0.000 1.107 16 K HN 0.558 nan 8.250 nan 0.000 0.436 17 P HA 0.218 nan 4.420 nan 0.000 0.267 17 P C 0.830 178.141 177.300 0.018 0.000 1.209 17 P CA 1.831 64.944 63.100 0.021 0.000 0.763 17 P CB 0.845 32.556 31.700 0.019 0.000 0.816 18 G N 2.017 110.829 108.800 0.020 0.000 2.195 18 G HA2 -0.162 3.798 3.960 0.000 0.000 0.224 18 G HA3 -0.162 3.798 3.960 0.000 0.000 0.224 18 G C -0.132 174.777 174.900 0.015 0.000 0.990 18 G CA -0.434 44.675 45.100 0.016 0.000 0.639 18 G HN 0.477 nan 8.290 nan 0.000 0.514 19 D N 1.066 121.475 120.400 0.016 0.000 2.264 19 D HA 0.551 5.192 4.640 0.000 0.000 0.249 19 D C 0.209 176.518 176.300 0.015 0.000 1.070 19 D CA 0.411 54.419 54.000 0.014 0.000 0.912 19 D CB 1.221 42.030 40.800 0.014 0.000 1.193 19 D HN 0.016 nan 8.370 nan 0.000 0.427 20 T N 1.124 115.685 114.554 0.010 0.000 2.753 20 T HA 0.361 4.711 4.350 0.000 0.000 0.297 20 T C -0.194 174.510 174.700 0.007 0.000 0.981 20 T CA -0.438 61.667 62.100 0.008 0.000 0.956 20 T CB 0.855 69.725 68.868 0.003 0.000 0.936 20 T HN 0.033 nan 8.240 nan 0.000 0.463 21 V N 4.687 124.607 119.914 0.010 0.000 2.769 21 V HA 0.607 4.727 4.120 0.000 0.000 0.312 21 V C -0.581 175.516 176.094 0.006 0.000 1.058 21 V CA -1.105 61.201 62.300 0.009 0.000 0.952 21 V CB 1.827 33.660 31.823 0.017 0.000 1.019 21 V HN 0.773 nan 8.190 nan 0.000 0.445 22 R N 5.744 126.245 120.500 0.002 0.000 2.338 22 R HA 0.623 4.963 4.340 0.000 0.000 0.317 22 R C -1.052 175.250 176.300 0.004 0.000 0.968 22 R CA -0.365 55.733 56.100 -0.002 0.000 0.849 22 R CB 1.381 31.674 30.300 -0.012 0.000 1.128 22 R HN 0.617 nan 8.270 nan 0.000 0.448 23 I N 4.256 124.832 120.570 0.010 0.000 2.464 23 I HA 0.306 4.476 4.170 0.000 0.000 0.277 23 I C -2.367 173.760 176.117 0.017 0.000 1.040 23 I CA -2.472 58.839 61.300 0.018 0.000 1.153 23 I CB 1.561 39.580 38.000 0.032 0.000 1.274 23 I HN 0.233 nan 8.210 nan 0.000 0.469 24 P HA 0.096 nan 4.420 nan 0.000 0.269 24 P C -0.600 176.699 177.300 -0.002 0.000 1.215 24 P CA -0.118 62.977 63.100 -0.009 0.000 0.780 24 P CB 0.953 32.639 31.700 -0.023 0.000 0.898 25 V N 4.219 124.132 119.914 -0.001 0.000 2.350 25 V HA 0.375 4.495 4.120 0.000 0.000 0.285 25 V C 0.346 176.440 176.094 -0.000 0.000 1.014 25 V CA -0.442 61.861 62.300 0.004 0.000 0.831 25 V CB 0.925 32.757 31.823 0.015 0.000 1.000 25 V HN 0.461 nan 8.190 nan 0.000 0.433 26 R N 4.046 124.566 120.500 0.033 0.000 2.604 26 R HA 0.690 5.030 4.340 0.000 0.000 0.287 26 R C -1.378 175.076 176.300 0.257 0.000 0.970 26 R CA -0.647 55.482 56.100 0.047 0.000 0.946 26 R CB 1.836 32.150 30.300 0.023 0.000 1.127 26 R HN 0.416 nan 8.270 nan 0.000 0.473 27 F N 0.146 120.086 119.950 -0.017 0.000 2.469 27 F HA 0.459 4.986 4.527 0.000 0.000 0.332 27 F C 0.136 175.896 175.800 -0.065 0.000 1.103 27 F CA -1.165 56.797 58.000 -0.062 0.000 0.979 27 F CB 2.185 41.175 39.000 -0.017 0.000 1.137 27 F HN 0.374 nan 8.300 nan 0.000 0.463 28 S N 0.044 115.778 115.700 0.057 0.000 2.548 28 S HA 0.622 5.092 4.470 0.000 0.000 0.286 28 S C 0.270 174.831 174.600 -0.066 0.000 1.098 28 S CA -0.297 57.897 58.200 -0.010 0.000 0.930 28 S CB 1.868 65.037 63.200 -0.051 0.000 1.070 28 S HN 1.089 nan 8.310 nan 0.000 0.480 29 G N 1.575 110.348 108.800 -0.046 0.000 2.176 29 G HA2 -0.193 3.767 3.960 0.000 0.000 0.252 29 G HA3 -0.193 3.767 3.960 0.000 0.000 0.252 29 G C -0.037 174.831 174.900 -0.053 0.000 1.024 29 G CA -0.496 44.567 45.100 -0.061 0.000 0.755 29 G HN 0.579 nan 8.290 nan 0.000 0.507 30 I N 2.176 122.742 120.570 -0.006 0.000 2.598 30 I HA 0.144 4.314 4.170 0.000 0.000 0.284 30 I C -0.961 175.175 176.117 0.031 0.000 1.140 30 I CA -1.989 59.331 61.300 0.032 0.000 1.420 30 I CB 0.154 38.213 38.000 0.099 0.000 1.387 30 I HN 0.082 nan 8.210 nan 0.000 0.553 31 P HA 0.126 nan 4.420 nan 0.000 0.271 31 P C 0.702 178.029 177.300 0.046 0.000 1.216 31 P CA -0.153 62.967 63.100 0.032 0.000 0.771 31 P CB 0.729 32.451 31.700 0.036 0.000 0.864 32 S N 3.120 118.841 115.700 0.036 0.000 2.402 32 S HA -0.229 4.241 4.470 0.000 0.000 0.233 32 S C 2.053 176.682 174.600 0.048 0.000 1.030 32 S CA 2.441 60.665 58.200 0.040 0.000 1.003 32 S CB -1.065 62.152 63.200 0.029 0.000 0.813 32 S HN 0.579 nan 8.310 nan 0.000 0.477 33 K N 0.396 120.824 120.400 0.046 0.000 2.160 33 K HA 0.341 4.661 4.320 0.000 0.000 0.206 33 K C 1.719 178.360 176.600 0.070 0.000 1.047 33 K CA 1.574 57.892 56.287 0.051 0.000 0.930 33 K CB -1.763 30.765 32.500 0.047 0.000 0.720 33 K HN 2.166 nan 8.250 nan 0.000 0.450 34 G N -1.016 107.835 108.800 0.084 0.000 2.692 34 G HA2 0.028 3.989 3.960 0.000 0.000 0.686 34 G HA3 0.028 3.989 3.960 0.000 0.000 0.686 34 G C -0.724 174.257 174.900 0.136 0.000 1.243 34 G CA -0.274 44.895 45.100 0.115 0.000 0.782 34 G HN 0.449 nan 8.290 nan 0.000 0.625 35 I N 1.965 122.641 120.570 0.176 0.000 2.312 35 I HA 0.488 4.658 4.170 0.000 0.000 0.290 35 I C 1.468 177.771 176.117 0.310 0.000 1.008 35 I CA 0.239 61.653 61.300 0.190 0.000 1.226 35 I CB 0.735 38.815 38.000 0.133 0.000 1.371 35 I HN 0.959 nan 8.210 nan 0.000 0.468 36 A N 6.284 129.235 122.820 0.218 0.000 2.021 36 A HA 0.050 4.370 4.320 0.000 0.000 0.216 36 A C 0.574 178.215 177.584 0.096 0.000 1.163 36 A CA 0.798 52.940 52.037 0.174 0.000 0.676 36 A CB -0.257 18.789 19.000 0.075 0.000 0.818 36 A HN 0.873 nan 8.150 nan 0.000 0.453 37 N N -2.374 116.409 118.700 0.138 0.000 2.745 37 N HA 0.482 5.222 4.740 0.000 0.000 0.256 37 N C -0.955 174.593 175.510 0.063 0.000 1.268 37 N CA -0.069 53.028 53.050 0.077 0.000 0.887 37 N CB 1.049 39.522 38.487 -0.022 0.000 1.575 37 N HN 0.546 nan 8.380 nan 0.000 0.496 38 C N -0.469 118.908 119.300 0.129 0.000 3.241 38 C HA 0.883 5.343 4.460 0.000 0.000 0.348 38 C C -2.247 172.876 174.990 0.222 0.000 1.180 38 C CA -0.843 58.157 59.018 -0.029 0.000 1.273 38 C CB 1.366 28.657 27.740 -0.748 0.000 1.620 38 C HN 0.948 nan 8.230 nan 0.000 0.510 39 D N 1.254 121.848 120.400 0.324 0.000 2.927 39 D HA 0.740 5.380 4.640 0.000 0.000 0.219 39 D C -0.923 175.640 176.300 0.437 0.000 1.248 39 D CA -0.060 54.090 54.000 0.250 0.000 0.861 39 D CB 2.063 42.957 40.800 0.156 0.000 1.677 39 D HN 0.975 nan 8.370 nan 0.000 0.511 40 F N -1.254 118.936 119.950 0.401 0.000 2.741 40 F HA 0.719 5.246 4.527 0.000 0.000 0.313 40 F C -2.012 174.037 175.800 0.415 0.000 1.153 40 F CA -1.078 57.126 58.000 0.340 0.000 0.931 40 F CB 1.317 40.530 39.000 0.354 0.000 1.335 40 F HN 0.157 nan 8.300 nan 0.000 0.460 41 V N 1.315 121.515 119.914 0.477 0.000 2.709 41 V HA 0.527 4.647 4.120 0.000 0.000 0.308 41 V C -1.502 174.760 176.094 0.280 0.000 1.062 41 V CA -0.813 61.703 62.300 0.361 0.000 0.901 41 V CB 1.731 33.617 31.823 0.104 0.000 1.003 41 V HN 0.772 nan 8.190 nan 0.000 0.425 42 Y N 1.407 121.957 120.300 0.416 0.000 2.524 42 Y HA 0.673 5.223 4.550 0.000 0.000 0.344 42 Y C 0.649 176.721 175.900 0.286 0.000 1.012 42 Y CA -0.457 57.864 58.100 0.367 0.000 1.068 42 Y CB 2.510 41.290 38.460 0.533 0.000 1.249 42 Y HN 0.754 nan 8.280 nan 0.000 0.468 43 S N 1.660 117.585 115.700 0.375 0.000 2.681 43 S HA 0.838 5.308 4.470 0.000 0.000 0.299 43 S C -1.350 173.518 174.600 0.445 0.000 1.113 43 S CA -0.525 57.875 58.200 0.333 0.000 1.013 43 S CB 1.947 65.242 63.200 0.159 0.000 1.076 43 S HN 0.646 nan 8.310 nan 0.000 0.534 44 Y N -1.599 118.788 120.300 0.145 0.000 2.744 44 Y HA 0.732 5.282 4.550 0.000 0.000 0.330 44 Y C -1.889 174.066 175.900 0.091 0.000 1.263 44 Y CA -1.423 56.755 58.100 0.130 0.000 1.065 44 Y CB 0.472 39.010 38.460 0.130 0.000 1.306 44 Y HN 0.584 nan 8.280 nan 0.000 0.459 45 D N 2.555 122.945 120.400 -0.018 0.000 2.454 45 D HA 0.404 5.044 4.640 0.000 0.000 0.225 45 D C -2.100 174.093 176.300 -0.179 0.000 1.081 45 D CA -2.755 51.155 54.000 -0.150 0.000 0.864 45 D CB 1.600 42.398 40.800 -0.003 0.000 1.040 45 D HN 0.384 nan 8.370 nan 0.000 0.517 46 P HA -0.021 nan 4.420 nan 0.000 0.242 46 P C 0.803 178.086 177.300 -0.028 0.000 1.197 46 P CA 0.553 63.549 63.100 -0.174 0.000 0.765 46 P CB -0.161 31.372 31.700 -0.278 0.000 0.936 47 N N -0.146 118.527 118.700 -0.044 0.000 2.422 47 N HA 0.077 4.817 4.740 0.000 0.000 0.181 47 N C 1.651 177.173 175.510 0.020 0.000 1.080 47 N CA 0.735 53.780 53.050 -0.008 0.000 0.893 47 N CB -0.493 37.983 38.487 -0.018 0.000 0.973 47 N HN 0.006 nan 8.380 nan 0.000 0.456 48 V N -0.574 119.363 119.914 0.039 0.000 3.013 48 V HA 0.375 4.496 4.120 0.000 0.000 0.238 48 V C 0.236 176.382 176.094 0.087 0.000 1.161 48 V CA 0.246 62.581 62.300 0.058 0.000 1.170 48 V CB 0.373 32.232 31.823 0.061 0.000 0.917 48 V HN 0.416 nan 8.190 nan 0.000 0.478 49 L N 1.353 122.661 121.223 0.140 0.000 2.305 49 L HA 0.501 4.841 4.340 0.000 0.000 0.284 49 L C -0.464 176.532 176.870 0.209 0.000 1.013 49 L CA -0.150 54.794 54.840 0.173 0.000 0.819 49 L CB 1.663 43.854 42.059 0.220 0.000 1.227 49 L HN 0.196 nan 8.230 nan 0.000 0.417 50 E N 4.253 124.529 120.200 0.126 0.000 2.044 50 E HA 0.285 4.635 4.350 0.000 0.000 0.282 50 E C -0.516 176.122 176.600 0.062 0.000 1.031 50 E CA -0.702 55.764 56.400 0.111 0.000 0.824 50 E CB 1.306 31.044 29.700 0.065 0.000 1.076 50 E HN 0.332 nan 8.360 nan 0.000 0.395 51 I N 4.825 125.417 120.570 0.038 0.000 2.581 51 I HA -0.051 4.119 4.170 0.000 0.000 0.285 51 I C 1.195 177.286 176.117 -0.044 0.000 1.129 51 I CA 0.620 61.877 61.300 -0.071 0.000 1.397 51 I CB -0.015 37.856 38.000 -0.215 0.000 1.399 51 I HN 0.707 nan 8.210 nan 0.000 0.537 52 I N 4.235 124.781 120.570 -0.039 0.000 2.556 52 I HA 0.033 4.203 4.170 0.000 0.000 0.251 52 I C 1.063 177.154 176.117 -0.043 0.000 1.105 52 I CA 0.697 61.979 61.300 -0.030 0.000 1.436 52 I CB 0.286 38.275 38.000 -0.018 0.000 1.139 52 I HN 0.761 nan 8.210 nan 0.000 0.438 53 E N 1.007 121.178 120.200 -0.050 0.000 2.401 53 E HA 0.671 5.021 4.350 0.000 0.000 0.280 53 E C -1.295 175.279 176.600 -0.044 0.000 1.039 53 E CA -0.609 55.762 56.400 -0.048 0.000 0.814 53 E CB 1.187 30.867 29.700 -0.033 0.000 1.275 53 E HN 0.144 nan 8.360 nan 0.000 0.448 54 I N 2.226 122.778 120.570 -0.029 0.000 2.439 54 I HA 0.306 4.476 4.170 0.000 0.000 0.283 54 I C -0.206 175.959 176.117 0.079 0.000 1.023 54 I CA -0.691 60.623 61.300 0.023 0.000 1.100 54 I CB 1.762 39.759 38.000 -0.004 0.000 1.238 54 I HN 0.597 nan 8.210 nan 0.000 0.445 55 E N 7.240 127.446 120.200 0.010 0.000 2.301 55 E HA 0.317 4.667 4.350 0.000 0.000 0.275 55 E C -2.422 173.996 176.600 -0.303 0.000 1.030 55 E CA -1.835 54.514 56.400 -0.086 0.000 0.852 55 E CB 0.716 30.351 29.700 -0.107 0.000 1.060 55 E HN 0.245 nan 8.360 nan 0.000 0.401 56 P HA 0.018 nan 4.420 nan 0.000 0.271 56 P C -0.123 176.751 177.300 -0.710 0.000 1.216 56 P CA 0.069 62.447 63.100 -1.203 0.000 0.776 56 P CB 0.699 31.920 31.700 -0.798 0.000 0.881 57 G N 1.797 110.137 108.800 -0.766 0.000 2.580 57 G HA2 0.100 4.060 3.960 0.000 0.000 0.278 57 G HA3 0.100 4.060 3.960 0.000 0.000 0.278 57 G C 0.864 175.565 174.900 -0.333 0.000 1.212 57 G CA -0.469 44.366 45.100 -0.441 0.000 0.939 57 G HN 0.599 nan 8.290 nan 0.000 0.513 58 E N -0.593 119.476 120.200 -0.219 0.000 2.209 58 E HA -0.146 4.204 4.350 0.000 0.000 0.196 58 E C 1.910 178.425 176.600 -0.141 0.000 0.993 58 E CA 0.714 57.021 56.400 -0.155 0.000 0.819 58 E CB -0.252 29.384 29.700 -0.107 0.000 0.745 58 E HN 0.438 nan 8.360 nan 0.000 0.477 59 L N 0.815 121.940 121.223 -0.163 0.000 2.362 59 L HA -0.002 4.338 4.340 0.000 0.000 0.219 59 L C 0.803 177.599 176.870 -0.124 0.000 1.134 59 L CA 0.084 54.854 54.840 -0.116 0.000 0.807 59 L CB -0.205 41.795 42.059 -0.099 0.000 0.927 59 L HN 0.180 nan 8.230 nan 0.000 0.447 60 I N 0.406 120.856 120.570 -0.201 0.000 2.308 60 I HA 0.004 4.174 4.170 0.000 0.000 0.293 60 I C 1.086 177.141 176.117 -0.103 0.000 1.078 60 I CA 0.288 61.503 61.300 -0.141 0.000 1.292 60 I CB 1.031 38.863 38.000 -0.280 0.000 1.423 60 I HN -0.156 nan 8.210 nan 0.000 0.493 61 V N 4.489 124.380 119.914 -0.038 0.000 3.506 61 V HA -0.001 4.119 4.120 0.000 0.000 0.263 61 V C 0.990 176.907 176.094 -0.295 0.000 1.203 61 V CA 0.341 62.589 62.300 -0.088 0.000 1.133 61 V CB -0.244 31.596 31.823 0.029 0.000 0.802 61 V HN 0.705 nan 8.190 nan 0.000 0.459 62 D N 1.511 121.652 120.400 -0.433 0.000 2.487 62 D HA -0.006 4.635 4.640 0.000 0.000 0.243 62 D C -1.360 174.676 176.300 -0.440 0.000 1.154 62 D CA -1.402 52.098 54.000 -0.833 0.000 0.876 62 D CB 1.695 42.245 40.800 -0.415 0.000 1.161 62 D HN 0.159 nan 8.370 nan 0.000 0.478 63 P HA -0.065 nan 4.420 nan 0.000 0.228 63 P C -0.262 176.968 177.300 -0.116 0.000 1.151 63 P CA 0.631 63.623 63.100 -0.180 0.000 0.770 63 P CB 0.354 31.992 31.700 -0.102 0.000 0.786 64 N N -0.010 118.619 118.700 -0.118 0.000 2.904 64 N HA 0.171 4.911 4.740 0.000 0.000 0.257 64 N C -2.099 173.383 175.510 -0.046 0.000 1.363 64 N CA -1.461 51.558 53.050 -0.052 0.000 0.856 64 N CB 1.359 39.838 38.487 -0.013 0.000 1.166 64 N HN 0.011 nan 8.380 nan 0.000 0.499 65 P HA -0.190 nan 4.420 nan 0.000 0.217 65 P C 1.562 178.907 177.300 0.076 0.000 1.151 65 P CA 1.709 64.796 63.100 -0.022 0.000 0.849 65 P CB 0.110 31.767 31.700 -0.073 0.000 0.787 66 T N -3.350 111.241 114.554 0.062 0.000 3.007 66 T HA -0.057 4.293 4.350 0.000 0.000 0.270 66 T C 1.543 176.287 174.700 0.073 0.000 1.107 66 T CA 0.888 63.041 62.100 0.089 0.000 1.118 66 T CB -0.656 68.241 68.868 0.048 0.000 0.889 66 T HN 0.192 nan 8.240 nan 0.000 0.506 67 K N 0.721 121.156 120.400 0.059 0.000 2.296 67 K HA 0.178 4.498 4.320 0.000 0.000 0.200 67 K C 2.121 178.758 176.600 0.062 0.000 1.048 67 K CA 0.823 57.140 56.287 0.051 0.000 0.966 67 K CB 0.126 32.657 32.500 0.052 0.000 0.754 67 K HN 0.287 nan 8.250 nan 0.000 0.466 68 S N -0.125 115.639 115.700 0.107 0.000 2.506 68 S HA 0.143 4.613 4.470 0.000 0.000 0.219 68 S C -0.266 174.477 174.600 0.239 0.000 1.031 68 S CA -0.282 57.983 58.200 0.108 0.000 0.911 68 S CB 0.260 63.582 63.200 0.204 0.000 0.812 68 S HN 0.195 nan 8.310 nan 0.000 0.497 69 F N 1.719 121.733 119.950 0.106 0.000 2.556 69 F HA 0.649 5.176 4.527 -0.000 0.000 0.314 69 F C -1.396 174.423 175.800 0.032 0.000 1.106 69 F CA -0.722 57.356 58.000 0.130 0.000 0.911 69 F CB 1.710 40.758 39.000 0.080 0.000 1.190 69 F HN -0.131 nan 8.300 nan 0.000 0.448 70 D N 2.113 122.167 120.400 -0.578 0.000 2.609 70 D HA 0.547 5.187 4.640 0.000 0.000 0.239 70 D C -1.490 174.404 176.300 -0.675 0.000 1.229 70 D CA -0.052 53.676 54.000 -0.452 0.000 0.808 70 D CB 2.486 43.165 40.800 -0.201 0.000 1.448 70 D HN 0.686 nan 8.370 nan 0.000 0.433 71 T N -1.016 113.248 114.554 -0.483 0.000 2.883 71 T HA 0.882 5.232 4.350 0.000 0.000 0.301 71 T C -1.156 173.323 174.700 -0.368 0.000 1.158 71 T CA -0.874 60.928 62.100 -0.497 0.000 1.007 71 T CB 1.630 70.159 68.868 -0.565 0.000 1.186 71 T HN 0.552 nan 8.240 nan 0.000 0.499 72 A N 1.548 124.130 122.820 -0.395 0.000 2.359 72 A HA 0.736 5.056 4.320 0.000 0.000 0.303 72 A C -0.811 176.397 177.584 -0.627 0.000 1.066 72 A CA -0.762 50.995 52.037 -0.466 0.000 0.730 72 A CB 1.489 20.287 19.000 -0.337 0.000 1.211 72 A HN 0.917 nan 8.150 nan 0.000 0.439 73 V N 2.646 122.165 119.914 -0.658 0.000 2.435 73 V HA 0.422 4.542 4.120 0.000 0.000 0.290 73 V C -1.310 174.427 176.094 -0.595 0.000 1.030 73 V CA -0.304 61.709 62.300 -0.479 0.000 0.881 73 V CB 1.041 32.693 31.823 -0.285 0.000 0.983 73 V HN 0.742 nan 8.190 nan 0.000 0.445 74 Y N 5.677 126.024 120.300 0.078 0.000 2.646 74 Y HA 0.374 4.924 4.550 0.000 0.000 0.334 74 Y C -1.954 174.021 175.900 0.125 0.000 1.004 74 Y CA -2.574 55.571 58.100 0.075 0.000 1.301 74 Y CB 1.363 39.848 38.460 0.042 0.000 1.093 74 Y HN 0.486 nan 8.280 nan 0.000 0.530 75 P HA -0.131 nan 4.420 nan 0.000 0.216 75 P C 0.904 178.228 177.300 0.040 0.000 1.150 75 P CA 1.590 64.774 63.100 0.139 0.000 0.837 75 P CB 0.603 32.376 31.700 0.122 0.000 0.786 76 D N -0.768 119.677 120.400 0.076 0.000 2.097 76 D HA -0.134 4.506 4.640 0.000 0.000 0.195 76 D C 2.236 178.545 176.300 0.015 0.000 0.989 76 D CA 1.645 55.664 54.000 0.031 0.000 0.827 76 D CB -0.658 40.164 40.800 0.036 0.000 0.966 76 D HN 0.120 nan 8.370 nan 0.000 0.456 77 R N 1.136 121.668 120.500 0.054 0.000 2.299 77 R HA 0.073 4.413 4.340 0.000 0.000 0.197 77 R C 1.010 177.332 176.300 0.036 0.000 0.971 77 R CA 0.530 56.650 56.100 0.032 0.000 1.030 77 R CB -1.000 29.311 30.300 0.019 0.000 0.932 77 R HN 0.320 nan 8.270 nan 0.000 0.477 78 K N -0.997 119.416 120.400 0.021 0.000 3.162 78 K HA -0.162 4.159 4.320 0.000 0.000 0.268 78 K C -0.590 176.098 176.600 0.146 0.000 1.062 78 K CA 1.207 57.434 56.287 -0.100 0.000 0.769 78 K CB -1.942 30.452 32.500 -0.177 0.000 1.274 78 K HN 0.549 nan 8.250 nan 0.000 0.478 79 M N 0.342 120.138 119.600 0.327 0.000 2.593 79 M HA 0.579 5.059 4.480 0.000 0.000 0.290 79 M C -0.777 175.713 176.300 0.316 0.000 1.244 79 M CA -0.825 54.682 55.300 0.345 0.000 0.857 79 M CB 2.310 35.057 32.600 0.245 0.000 1.738 79 M HN 0.071 nan 8.290 nan 0.000 0.461 80 I N 1.731 122.429 120.570 0.213 0.000 2.466 80 I HA 0.486 4.656 4.170 0.000 0.000 0.289 80 I C -1.150 174.935 176.117 -0.054 0.000 1.026 80 I CA -0.979 60.290 61.300 -0.051 0.000 1.078 80 I CB 2.013 39.921 38.000 -0.153 0.000 1.249 80 I HN 0.275 nan 8.210 nan 0.000 0.429 81 V N 6.323 126.112 119.914 -0.209 0.000 2.398 81 V HA 0.434 4.554 4.120 0.000 0.000 0.286 81 V C -0.592 175.262 176.094 -0.400 0.000 1.026 81 V CA -0.533 61.693 62.300 -0.123 0.000 0.868 81 V CB 1.343 33.170 31.823 0.007 0.000 0.982 81 V HN 0.362 nan 8.190 nan 0.000 0.443 82 F N 5.308 125.140 119.950 -0.196 0.000 2.427 82 F HA 0.742 5.269 4.527 0.000 0.000 0.346 82 F C -0.213 175.426 175.800 -0.268 0.000 1.120 82 F CA -0.654 57.151 58.000 -0.326 0.000 1.033 82 F CB 1.552 40.237 39.000 -0.525 0.000 1.126 82 F HN 0.216 nan 8.300 nan 0.000 0.462 83 L N 4.885 126.050 121.223 -0.096 0.000 2.406 83 L HA 0.488 4.828 4.340 0.000 0.000 0.272 83 L C -1.214 175.736 176.870 0.133 0.000 0.980 83 L CA -0.481 54.365 54.840 0.010 0.000 0.831 83 L CB 1.795 43.818 42.059 -0.060 0.000 1.253 83 L HN 0.477 nan 8.230 nan 0.000 0.406 84 F N 3.252 123.298 119.950 0.159 0.000 2.540 84 F HA 0.887 5.414 4.527 0.000 0.000 0.317 84 F C -0.829 175.070 175.800 0.164 0.000 1.104 84 F CA -0.708 57.450 58.000 0.263 0.000 0.913 84 F CB 1.919 41.259 39.000 0.566 0.000 1.170 84 F HN 0.481 nan 8.300 nan 0.000 0.450 85 A N 4.729 127.083 122.820 -0.777 0.000 2.550 85 A HA 0.494 4.814 4.320 0.000 0.000 0.282 85 A C -1.280 175.907 177.584 -0.662 0.000 1.071 85 A CA -0.789 50.874 52.037 -0.622 0.000 0.838 85 A CB 0.348 19.213 19.000 -0.225 0.000 1.361 85 A HN 0.846 nan 8.150 nan 0.000 0.408 86 E N 1.585 121.354 120.200 -0.717 0.000 2.585 86 E HA 0.041 4.391 4.350 0.000 0.000 0.252 86 E C 0.302 176.879 176.600 -0.039 0.000 0.981 86 E CA 0.611 56.879 56.400 -0.221 0.000 0.943 86 E CB 0.591 30.320 29.700 0.048 0.000 0.923 86 E HN 0.530 nan 8.360 nan 0.000 0.486 87 D N 2.893 123.361 120.400 0.114 0.000 2.310 87 D HA -0.180 4.460 4.640 0.000 0.000 0.212 87 D C 1.498 177.842 176.300 0.074 0.000 0.965 87 D CA 1.407 55.476 54.000 0.115 0.000 0.879 87 D CB 0.055 40.962 40.800 0.179 0.000 0.921 87 D HN 0.525 nan 8.370 nan 0.000 0.510 88 S N -1.250 114.436 115.700 -0.023 0.000 2.402 88 S HA 0.036 4.506 4.470 0.000 0.000 0.229 88 S C 2.101 176.631 174.600 -0.115 0.000 1.021 88 S CA 1.322 59.400 58.200 -0.202 0.000 0.974 88 S CB -0.425 62.419 63.200 -0.594 0.000 0.800 88 S HN 0.471 nan 8.310 nan 0.000 0.484 89 G N 0.445 109.194 108.800 -0.085 0.000 2.253 89 G HA2 -0.320 3.640 3.960 0.000 0.000 0.251 89 G HA3 -0.320 3.640 3.960 0.000 0.000 0.251 89 G C 0.967 175.831 174.900 -0.059 0.000 0.998 89 G CA 1.088 46.154 45.100 -0.057 0.000 0.621 89 G HN 1.410 nan 8.290 nan 0.000 0.524 90 T N -2.313 112.188 114.554 -0.089 0.000 3.054 90 T HA 0.496 4.846 4.350 0.000 0.000 0.255 90 T C 2.190 176.854 174.700 -0.060 0.000 1.035 90 T CA 1.554 63.612 62.100 -0.071 0.000 0.941 90 T CB 0.649 69.467 68.868 -0.084 0.000 1.026 90 T HN 2.213 nan 8.240 nan 0.000 0.533 91 G N 0.837 109.601 108.800 -0.060 0.000 2.175 91 G HA2 -0.226 3.735 3.960 0.000 0.000 0.244 91 G HA3 -0.226 3.735 3.960 0.000 0.000 0.244 91 G C 1.261 176.148 174.900 -0.021 0.000 0.982 91 G CA 0.259 45.351 45.100 -0.013 0.000 0.641 91 G HN 1.054 nan 8.290 nan 0.000 0.527 92 A N -0.333 122.404 122.820 -0.138 0.000 1.948 92 A HA 0.117 4.437 4.320 0.000 0.000 0.220 92 A C 1.701 179.260 177.584 -0.040 0.000 1.177 92 A CA 2.231 54.151 52.037 -0.196 0.000 0.636 92 A CB -0.424 18.297 19.000 -0.465 0.000 0.815 92 A HN 0.884 nan 8.150 nan 0.000 0.449 93 Y N -0.539 119.820 120.300 0.098 0.000 2.625 93 Y HA 0.599 5.148 4.550 -0.000 0.000 0.285 93 Y C 1.263 177.320 175.900 0.261 0.000 1.168 93 Y CA -1.127 57.064 58.100 0.152 0.000 1.250 93 Y CB -1.342 37.204 38.460 0.144 0.000 1.130 93 Y HN 0.328 nan 8.280 nan 0.000 0.526 94 A N 0.577 123.599 122.820 0.337 0.000 2.492 94 A HA 0.262 4.582 4.320 0.000 0.000 0.236 94 A C 0.275 178.059 177.584 0.333 0.000 1.078 94 A CA -0.238 52.023 52.037 0.373 0.000 0.773 94 A CB -0.026 19.112 19.000 0.231 0.000 1.023 94 A HN 0.353 nan 8.150 nan 0.000 0.504 95 I N 0.998 121.743 120.570 0.292 0.000 2.416 95 I HA 0.181 4.351 4.170 0.000 0.000 0.288 95 I C 1.151 177.358 176.117 0.151 0.000 1.051 95 I CA 0.489 61.877 61.300 0.146 0.000 1.375 95 I CB 1.294 39.329 38.000 0.059 0.000 1.407 95 I HN 0.833 nan 8.210 nan 0.000 0.516 96 T N 1.056 115.682 114.554 0.120 0.000 3.111 96 T HA 0.313 4.663 4.350 0.000 0.000 0.284 96 T C 0.059 174.808 174.700 0.081 0.000 0.983 96 T CA -0.449 61.712 62.100 0.101 0.000 0.900 96 T CB -0.040 68.883 68.868 0.091 0.000 1.132 96 T HN 0.666 nan 8.240 nan 0.000 0.531 97 E N 0.368 120.618 120.200 0.083 0.000 2.449 97 E HA 0.566 4.916 4.350 0.000 0.000 0.278 97 E C -1.944 174.707 176.600 0.084 0.000 0.992 97 E CA -1.193 55.246 56.400 0.066 0.000 0.807 97 E CB 0.702 30.427 29.700 0.043 0.000 1.350 97 E HN -0.119 nan 8.360 nan 0.000 0.462 98 D N -0.293 120.145 120.400 0.064 0.000 2.302 98 D HA 0.611 5.251 4.640 0.000 0.000 0.248 98 D C 0.182 176.511 176.300 0.049 0.000 1.094 98 D CA 0.784 54.828 54.000 0.073 0.000 0.897 98 D CB 1.496 42.320 40.800 0.040 0.000 1.200 98 D HN 0.757 nan 8.370 nan 0.000 0.429 99 G N -0.395 108.438 108.800 0.055 0.000 2.368 99 G HA2 0.123 4.083 3.960 0.000 0.000 0.269 99 G HA3 0.123 4.083 3.960 0.000 0.000 0.269 99 G C -1.455 173.422 174.900 -0.037 0.000 1.291 99 G CA -0.782 44.319 45.100 0.002 0.000 0.903 99 G HN 0.357 nan 8.290 nan 0.000 0.483 100 V N 1.824 121.691 119.914 -0.079 0.000 2.405 100 V HA 0.314 4.434 4.120 0.000 0.000 0.264 100 V C 1.227 177.197 176.094 -0.206 0.000 1.048 100 V CA 0.215 62.440 62.300 -0.125 0.000 0.966 100 V CB 0.678 32.433 31.823 -0.113 0.000 1.015 100 V HN 0.676 nan 8.190 nan 0.000 0.477 101 F N 4.864 124.508 119.950 -0.511 0.000 2.187 101 F HA 0.448 4.975 4.527 0.000 0.000 0.295 101 F C 0.973 176.535 175.800 -0.396 0.000 1.091 101 F CA 0.783 58.370 58.000 -0.690 0.000 1.308 101 F CB 0.248 38.431 39.000 -1.361 0.000 1.030 101 F HN 0.534 nan 8.300 nan 0.000 0.487 102 A N -1.103 121.520 122.820 -0.328 0.000 2.586 102 A HA 0.612 4.932 4.320 0.000 0.000 0.290 102 A C -1.066 176.467 177.584 -0.084 0.000 1.086 102 A CA -0.378 51.483 52.037 -0.294 0.000 0.665 102 A CB 0.677 19.682 19.000 0.009 0.000 1.279 102 A HN -0.024 nan 8.150 nan 0.000 0.423 103 T N 1.537 116.061 114.554 -0.051 0.000 2.906 103 T HA 0.494 4.844 4.350 0.000 0.000 0.302 103 T C -0.443 174.278 174.700 0.034 0.000 1.002 103 T CA -0.001 62.092 62.100 -0.012 0.000 0.988 103 T CB 0.301 69.136 68.868 -0.055 0.000 0.972 103 T HN 0.463 nan 8.240 nan 0.000 0.447 104 I N 3.146 123.755 120.570 0.065 0.000 2.471 104 I HA 0.281 4.451 4.170 0.000 0.000 0.286 104 I C -0.060 176.060 176.117 0.004 0.000 1.079 104 I CA -0.513 60.813 61.300 0.043 0.000 1.398 104 I CB 0.860 38.893 38.000 0.055 0.000 1.403 104 I HN 0.243 nan 8.210 nan 0.000 0.530 105 V N 6.422 126.328 119.914 -0.014 0.000 2.384 105 V HA 0.769 4.889 4.120 0.000 0.000 0.287 105 V C 0.172 176.254 176.094 -0.019 0.000 1.020 105 V CA -0.377 61.914 62.300 -0.015 0.000 0.850 105 V CB 1.178 32.989 31.823 -0.019 0.000 0.987 105 V HN 0.865 nan 8.190 nan 0.000 0.436 106 A N 4.584 127.400 122.820 -0.006 0.000 2.498 106 A HA 0.807 5.127 4.320 0.000 0.000 0.298 106 A C -0.809 176.785 177.584 0.017 0.000 1.075 106 A CA -0.869 51.169 52.037 0.003 0.000 0.714 106 A CB 1.827 20.832 19.000 0.009 0.000 1.299 106 A HN 0.712 nan 8.150 nan 0.000 0.407 107 K N 1.640 122.055 120.400 0.025 0.000 2.213 107 K HA 0.557 4.877 4.320 0.000 0.000 0.270 107 K C -1.098 175.527 176.600 0.041 0.000 1.002 107 K CA -0.451 55.852 56.287 0.028 0.000 0.868 107 K CB 1.214 33.728 32.500 0.023 0.000 1.093 107 K HN 0.453 nan 8.250 nan 0.000 0.454 108 V N 5.686 125.622 119.914 0.038 0.000 2.415 108 V HA 0.063 4.183 4.120 0.000 0.000 0.267 108 V C 0.260 176.376 176.094 0.036 0.000 1.042 108 V CA -0.343 61.983 62.300 0.043 0.000 1.000 108 V CB 0.382 32.228 31.823 0.038 0.000 1.015 108 V HN 0.771 nan 8.190 nan 0.000 0.478 109 K N 3.374 123.799 120.400 0.040 0.000 2.524 109 K HA 0.013 4.333 4.320 0.000 0.000 0.279 109 K C 1.418 178.034 176.600 0.026 0.000 0.993 109 K CA 0.022 56.329 56.287 0.032 0.000 1.030 109 K CB 0.334 32.854 32.500 0.034 0.000 0.891 109 K HN 0.707 nan 8.250 nan 0.000 0.488 110 S N 1.966 117.679 115.700 0.021 0.000 2.392 110 S HA -0.173 4.297 4.470 0.000 0.000 0.232 110 S C 1.583 176.193 174.600 0.017 0.000 1.041 110 S CA 1.774 59.984 58.200 0.017 0.000 1.026 110 S CB -0.094 63.115 63.200 0.014 0.000 0.845 110 S HN 0.897 nan 8.310 nan 0.000 0.465 111 G N 0.301 109.112 108.800 0.017 0.000 3.314 111 G HA2 0.496 4.456 3.960 0.000 0.000 0.238 111 G HA3 0.496 4.456 3.960 0.000 0.000 0.238 111 G C 0.161 175.072 174.900 0.018 0.000 1.184 111 G CA 0.187 45.296 45.100 0.016 0.000 0.806 111 G HN 0.582 nan 8.290 nan 0.000 0.536 112 A N 1.680 124.513 122.820 0.022 0.000 2.511 112 A HA 0.532 4.852 4.320 0.000 0.000 0.242 112 A C -1.468 176.130 177.584 0.023 0.000 1.069 112 A CA -0.774 51.278 52.037 0.025 0.000 0.763 112 A CB 0.333 19.352 19.000 0.032 0.000 1.001 112 A HN 0.266 nan 8.150 nan 0.000 0.498 113 P HA 0.332 nan 4.420 nan 0.000 0.276 113 P C 0.211 177.526 177.300 0.025 0.000 1.244 113 P CA -0.190 62.923 63.100 0.022 0.000 0.801 113 P CB 0.413 32.126 31.700 0.020 0.000 1.006 114 N N -0.861 117.852 118.700 0.022 0.000 2.399 114 N HA 0.503 5.243 4.740 0.000 0.000 0.250 114 N C 0.707 176.233 175.510 0.027 0.000 1.272 114 N CA 0.477 53.541 53.050 0.024 0.000 0.928 114 N CB -0.150 38.349 38.487 0.020 0.000 1.158 114 N HN 0.887 nan 8.380 nan 0.000 0.463 115 G N -1.519 107.299 108.800 0.029 0.000 2.541 115 G HA2 0.333 4.293 3.960 0.000 0.000 0.686 115 G HA3 0.333 4.293 3.960 0.000 0.000 0.686 115 G C -0.830 174.094 174.900 0.041 0.000 1.286 115 G CA -0.187 44.932 45.100 0.033 0.000 0.894 115 G HN 1.644 nan 8.290 nan 0.000 0.575 116 L N 0.989 122.240 121.223 0.046 0.000 2.361 116 L HA 0.672 5.013 4.340 0.000 0.000 0.278 116 L C 0.885 177.795 176.870 0.067 0.000 1.113 116 L CA 0.409 55.284 54.840 0.057 0.000 0.849 116 L CB 1.211 43.306 42.059 0.060 0.000 1.155 116 L HN 0.943 nan 8.230 nan 0.000 0.452 117 S N 4.684 120.430 115.700 0.077 0.000 2.404 117 S HA 0.466 4.936 4.470 0.000 0.000 0.309 117 S C -0.402 174.268 174.600 0.117 0.000 1.076 117 S CA -0.747 57.508 58.200 0.091 0.000 1.095 117 S CB 0.206 63.462 63.200 0.095 0.000 0.972 117 S HN 0.462 nan 8.310 nan 0.000 0.484 118 V N 7.201 127.191 119.914 0.125 0.000 2.555 118 V HA 0.319 4.439 4.120 0.000 0.000 0.286 118 V C 0.261 176.483 176.094 0.214 0.000 1.044 118 V CA -0.196 62.198 62.300 0.156 0.000 1.026 118 V CB 0.904 32.811 31.823 0.141 0.000 0.981 118 V HN 0.767 nan 8.190 nan 0.000 0.480 119 I N 5.481 126.202 120.570 0.251 0.000 2.330 119 I HA 0.398 4.569 4.170 0.000 0.000 0.286 119 I C 0.102 176.502 176.117 0.470 0.000 1.025 119 I CA -0.215 61.291 61.300 0.342 0.000 1.197 119 I CB 0.885 39.043 38.000 0.263 0.000 1.358 119 I HN 0.582 nan 8.210 nan 0.000 0.467 120 K N 6.349 127.029 120.400 0.466 0.000 2.221 120 K HA 0.377 4.697 4.320 0.000 0.000 0.258 120 K C -0.592 176.144 176.600 0.227 0.000 0.944 120 K CA -0.700 55.817 56.287 0.383 0.000 0.823 120 K CB 1.590 34.212 32.500 0.204 0.000 1.113 120 K HN 0.284 nan 8.250 nan 0.000 0.431 121 F N 4.486 124.315 119.950 -0.201 0.000 2.572 121 F HA 0.023 4.550 4.527 0.000 0.000 0.370 121 F C 0.281 175.859 175.800 -0.370 0.000 1.103 121 F CA 0.257 57.795 58.000 -0.769 0.000 1.286 121 F CB 0.679 39.342 39.000 -0.561 0.000 1.105 121 F HN 0.320 nan 8.300 nan 0.000 0.583 122 V N 3.472 122.647 119.914 -1.231 0.000 2.840 122 V HA 0.215 4.335 4.120 0.000 0.000 0.234 122 V C -0.112 175.277 176.094 -1.176 0.000 1.159 122 V CA 0.637 62.415 62.300 -0.869 0.000 1.194 122 V CB 0.093 31.696 31.823 -0.368 0.000 0.971 122 V HN 0.795 nan 8.190 nan 0.000 0.494 123 E N -1.155 118.332 120.200 -1.188 0.000 2.388 123 E HA 0.463 4.813 4.350 0.000 0.000 0.280 123 E C -2.098 174.350 176.600 -0.252 0.000 1.019 123 E CA -0.301 55.695 56.400 -0.673 0.000 0.806 123 E CB 2.757 32.286 29.700 -0.284 0.000 1.246 123 E HN -0.003 nan 8.360 nan 0.000 0.443 124 V N 3.323 123.253 119.914 0.027 0.000 2.555 124 V HA 0.771 4.891 4.120 0.000 0.000 0.302 124 V C 0.348 176.555 176.094 0.188 0.000 1.038 124 V CA 0.538 62.943 62.300 0.175 0.000 0.887 124 V CB 1.359 33.282 31.823 0.168 0.000 0.991 124 V HN 0.814 nan 8.190 nan 0.000 0.434 125 G N 4.598 113.544 108.800 0.244 0.000 2.722 125 G HA2 0.464 4.424 3.960 0.000 0.000 0.201 125 G HA3 0.464 4.424 3.960 0.000 0.000 0.201 125 G C 0.515 175.543 174.900 0.214 0.000 1.926 125 G CA 0.207 45.415 45.100 0.181 0.000 0.872 125 G HN 1.201 nan 8.290 nan 0.000 0.581 126 G N -1.648 107.284 108.800 0.220 0.000 2.461 126 G HA2 0.509 4.469 3.960 0.000 0.000 0.329 126 G HA3 0.509 4.469 3.960 0.000 0.000 0.329 126 G C -1.761 173.323 174.900 0.308 0.000 1.170 126 G CA -0.558 44.672 45.100 0.216 0.000 0.935 126 G HN 0.315 nan 8.290 nan 0.000 0.492 127 F N 0.788 120.825 119.950 0.146 0.000 3.256 127 F HA 0.543 5.070 4.527 0.000 0.000 0.406 127 F C -0.002 175.843 175.800 0.076 0.000 1.157 127 F CA -0.929 57.145 58.000 0.124 0.000 1.278 127 F CB 0.620 39.670 39.000 0.082 0.000 2.424 127 F HN 0.731 nan 8.300 nan 0.000 0.675 128 A N 2.978 125.883 122.820 0.143 0.000 2.340 128 A HA 0.704 5.024 4.320 0.000 0.000 0.331 128 A C -0.274 177.381 177.584 0.118 0.000 1.140 128 A CA -0.666 51.451 52.037 0.134 0.000 0.801 128 A CB 0.906 19.963 19.000 0.095 0.000 1.234 128 A HN 0.629 nan 8.150 nan 0.000 0.469 129 N N 1.025 119.792 118.700 0.111 0.000 2.366 129 N HA 0.043 4.783 4.740 0.000 0.000 0.277 129 N C 0.301 175.860 175.510 0.082 0.000 1.275 129 N CA -0.438 52.672 53.050 0.100 0.000 0.964 129 N CB 0.110 38.647 38.487 0.083 0.000 1.167 129 N HN 0.467 nan 8.380 nan 0.000 0.568 130 N N -1.616 117.130 118.700 0.077 0.000 2.453 130 N HA -0.105 4.635 4.740 0.000 0.000 0.183 130 N C 0.186 175.721 175.510 0.042 0.000 1.041 130 N CA 1.342 54.428 53.050 0.060 0.000 0.900 130 N CB -0.619 37.903 38.487 0.058 0.000 0.961 130 N HN 0.839 nan 8.380 nan 0.000 0.443 131 D N -0.008 120.417 120.400 0.042 0.000 2.342 131 D HA 0.296 4.936 4.640 0.000 0.000 0.221 131 D C 1.105 177.425 176.300 0.034 0.000 1.101 131 D CA -0.164 53.855 54.000 0.032 0.000 0.837 131 D CB -0.401 40.417 40.800 0.029 0.000 0.938 131 D HN 0.226 nan 8.370 nan 0.000 0.508 132 L N -1.385 119.862 121.223 0.041 0.000 4.291 132 L HA -0.154 4.186 4.340 0.000 0.000 0.413 132 L C -0.031 176.868 176.870 0.049 0.000 1.162 132 L CA -0.311 54.554 54.840 0.043 0.000 0.961 132 L CB -2.293 39.785 42.059 0.032 0.000 2.095 132 L HN 0.290 nan 8.230 nan 0.000 0.838 133 V N 1.158 121.104 119.914 0.052 0.000 2.432 133 V HA 0.209 4.329 4.120 0.000 0.000 0.275 133 V C 0.996 177.132 176.094 0.070 0.000 1.043 133 V CA -0.515 61.815 62.300 0.052 0.000 0.925 133 V CB 1.516 33.364 31.823 0.041 0.000 0.985 133 V HN 0.061 nan 8.190 nan 0.000 0.466 134 E N 4.295 124.538 120.200 0.072 0.000 2.415 134 E HA 0.096 4.446 4.350 0.000 0.000 0.263 134 E C -0.171 176.478 176.600 0.081 0.000 0.995 134 E CA -0.017 56.441 56.400 0.096 0.000 0.915 134 E CB 0.528 30.280 29.700 0.087 0.000 0.951 134 E HN 0.501 nan 8.360 nan 0.000 0.449 135 Q N 1.052 120.919 119.800 0.111 0.000 2.222 135 Q HA 0.326 4.666 4.340 0.000 0.000 0.252 135 Q C 0.270 176.243 176.000 -0.045 0.000 0.926 135 Q CA -0.467 55.361 55.803 0.042 0.000 0.899 135 Q CB 0.754 29.539 28.738 0.079 0.000 1.250 135 Q HN 0.469 nan 8.270 nan 0.000 0.441 136 K N 0.809 121.152 120.400 -0.095 0.000 2.350 136 K HA 0.411 4.731 4.320 0.000 0.000 0.279 136 K C 0.260 176.689 176.600 -0.286 0.000 1.027 136 K CA -0.172 56.032 56.287 -0.139 0.000 0.969 136 K CB -0.162 32.272 32.500 -0.111 0.000 0.954 136 K HN 0.755 nan 8.250 nan 0.000 0.474 137 T N -0.884 113.475 114.554 -0.325 0.000 2.916 137 T HA 0.664 5.014 4.350 0.000 0.000 0.292 137 T C -0.547 173.875 174.700 -0.463 0.000 1.055 137 T CA -0.817 60.937 62.100 -0.577 0.000 1.009 137 T CB 1.441 69.861 68.868 -0.747 0.000 1.118 137 T HN 0.511 nan 8.240 nan 0.000 0.497 138 Q N 0.813 120.230 119.800 -0.638 0.000 2.269 138 Q HA 0.457 4.797 4.340 0.000 0.000 0.263 138 Q C -1.801 173.678 176.000 -0.867 0.000 0.983 138 Q CA -0.489 54.959 55.803 -0.592 0.000 0.777 138 Q CB 1.911 30.426 28.738 -0.371 0.000 1.273 138 Q HN 0.644 nan 8.270 nan 0.000 0.440 139 F N 2.282 121.627 119.950 -1.008 0.000 2.443 139 F HA 0.568 5.095 4.527 0.000 0.000 0.335 139 F C -0.344 174.949 175.800 -0.846 0.000 1.104 139 F CA -0.411 57.023 58.000 -0.945 0.000 1.013 139 F CB 0.909 38.871 39.000 -1.730 0.000 1.136 139 F HN 0.367 nan 8.300 nan 0.000 0.470 140 F N 1.129 121.113 119.950 0.057 0.000 2.546 140 F HA 0.426 4.953 4.527 0.000 0.000 0.320 140 F C -0.052 175.926 175.800 0.297 0.000 1.076 140 F CA -1.120 56.952 58.000 0.120 0.000 0.928 140 F CB 1.230 40.250 39.000 0.034 0.000 1.189 140 F HN 0.335 nan 8.300 nan 0.000 0.465 141 D N 0.289 120.961 120.400 0.454 0.000 2.387 141 D HA 0.618 5.258 4.640 0.000 0.000 0.251 141 D C 0.389 176.867 176.300 0.297 0.000 1.141 141 D CA -0.089 54.173 54.000 0.436 0.000 0.987 141 D CB 1.451 42.448 40.800 0.328 0.000 1.116 141 D HN 0.726 nan 8.370 nan 0.000 0.491 142 G N -2.270 106.677 108.800 0.244 0.000 2.933 142 G HA2 0.694 4.654 3.960 0.000 0.000 0.203 142 G HA3 0.694 4.654 3.960 0.000 0.000 0.203 142 G C -0.353 174.636 174.900 0.149 0.000 1.170 142 G CA 0.045 45.237 45.100 0.154 0.000 0.880 142 G HN 0.815 nan 8.290 nan 0.000 0.573 143 G N -2.471 106.398 108.800 0.115 0.000 2.340 143 G HA2 0.467 4.427 3.960 0.000 0.000 0.282 143 G HA3 0.467 4.427 3.960 0.000 0.000 0.282 143 G C -1.817 173.135 174.900 0.086 0.000 1.312 143 G CA 0.136 45.305 45.100 0.116 0.000 0.942 143 G HN 1.433 nan 8.290 nan 0.000 0.495 144 V N 1.129 121.093 119.914 0.084 0.000 2.378 144 V HA 0.505 4.625 4.120 0.000 0.000 0.288 144 V C 0.002 176.130 176.094 0.058 0.000 1.016 144 V CA -0.900 61.439 62.300 0.065 0.000 0.840 144 V CB 1.444 33.305 31.823 0.064 0.000 0.994 144 V HN 0.758 nan 8.190 nan 0.000 0.431 145 N N 4.740 123.468 118.700 0.048 0.000 2.448 145 N HA 0.179 4.919 4.740 0.000 0.000 0.250 145 N C -0.473 175.058 175.510 0.036 0.000 1.136 145 N CA 0.002 53.078 53.050 0.042 0.000 0.953 145 N CB 0.824 39.333 38.487 0.035 0.000 1.251 145 N HN 0.438 nan 8.380 nan 0.000 0.502 146 V N 2.261 122.198 119.914 0.038 0.000 2.614 146 V HA 0.626 4.747 4.120 0.000 0.000 0.291 146 V C 1.247 177.357 176.094 0.027 0.000 1.049 146 V CA 0.034 62.354 62.300 0.033 0.000 1.038 146 V CB 0.667 32.511 31.823 0.036 0.000 0.980 146 V HN 0.741 nan 8.190 nan 0.000 0.481 147 G N 0.000 108.814 108.800 0.023 0.000 5.446 147 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 147 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 147 G CA 0.000 45.112 45.100 0.019 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925