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 6gss_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.065 177.300 -0.391 0.000 1.155 2 P CA 0.000 62.885 63.100 -0.358 0.000 0.800 2 P CB 0.000 31.573 31.700 -0.211 0.000 0.726 3 Y N -0.224 120.048 120.300 -0.046 0.000 2.387 3 Y HA 0.683 5.235 4.550 0.004 0.000 0.336 3 Y C 0.215 176.025 175.900 -0.150 0.000 1.067 3 Y CA -0.217 57.770 58.100 -0.188 0.000 1.114 3 Y CB 2.159 40.626 38.460 0.013 0.000 1.208 3 Y HN 0.102 nan 8.280 nan 0.000 0.458 4 T N 2.560 116.987 114.554 -0.212 0.000 2.991 4 T HA 0.444 4.796 4.350 0.004 0.000 0.303 4 T C -1.336 173.293 174.700 -0.118 0.000 1.015 4 T CA -0.697 61.355 62.100 -0.078 0.000 1.007 4 T CB 1.149 69.958 68.868 -0.099 0.000 1.034 4 T HN 0.539 nan 8.240 nan 0.000 0.446 5 V N 3.341 123.332 119.914 0.129 0.000 2.417 5 V HA 0.817 4.939 4.120 0.004 0.000 0.291 5 V C -0.829 175.346 176.094 0.136 0.000 1.024 5 V CA -0.498 61.907 62.300 0.175 0.000 0.861 5 V CB 1.293 33.249 31.823 0.222 0.000 0.985 5 V HN 0.648 nan 8.190 nan 0.000 0.436 6 V N 8.020 127.986 119.914 0.086 0.000 2.347 6 V HA 0.640 4.763 4.120 0.004 0.000 0.280 6 V C -0.524 175.621 176.094 0.086 0.000 1.021 6 V CA -0.286 62.050 62.300 0.060 0.000 0.847 6 V CB 0.780 32.617 31.823 0.023 0.000 0.990 6 V HN 0.973 nan 8.190 nan 0.000 0.444 7 Y N 4.278 124.481 120.300 -0.161 0.000 2.713 7 Y HA 0.604 5.157 4.550 0.004 0.000 0.335 7 Y C -0.818 174.903 175.900 -0.298 0.000 1.222 7 Y CA -1.900 56.021 58.100 -0.298 0.000 1.061 7 Y CB 1.397 39.800 38.460 -0.095 0.000 1.314 7 Y HN 0.483 nan 8.280 nan 0.000 0.453 8 F N 4.005 123.547 119.950 -0.681 0.000 2.440 8 F HA 0.325 4.854 4.527 0.003 0.000 0.323 8 F C -1.573 174.059 175.800 -0.279 0.000 1.192 8 F CA -1.800 55.897 58.000 -0.505 0.000 1.252 8 F CB 0.044 38.634 39.000 -0.684 0.000 1.214 8 F HN 0.198 nan 8.300 nan 0.000 0.578 9 P HA 0.101 nan 4.420 nan 0.000 0.225 9 P C -0.884 176.446 177.300 0.049 0.000 1.768 9 P CA 0.359 63.496 63.100 0.062 0.000 0.943 9 P CB -0.300 31.430 31.700 0.050 0.000 1.936 10 V N -1.957 118.003 119.914 0.077 0.000 3.159 10 V HA 0.478 4.600 4.120 0.004 0.000 0.308 10 V C 1.326 177.552 176.094 0.219 0.000 1.190 10 V CA -1.193 61.163 62.300 0.092 0.000 1.037 10 V CB 2.404 34.262 31.823 0.059 0.000 1.060 10 V HN -0.090 nan 8.190 nan 0.000 0.437 11 R N 1.318 121.905 120.500 0.146 0.000 2.052 11 R HA 0.275 4.618 4.340 0.004 0.000 0.226 11 R C 1.759 178.219 176.300 0.267 0.000 1.145 11 R CA 1.299 57.491 56.100 0.153 0.000 0.952 11 R CB -0.834 29.464 30.300 -0.004 0.000 0.847 11 R HN 1.377 nan 8.270 nan 0.000 0.431 12 G N 1.392 110.345 108.800 0.255 0.000 2.684 12 G HA2 -0.416 3.546 3.960 0.004 0.000 0.342 12 G HA3 -0.416 3.546 3.960 0.004 0.000 0.342 12 G C 0.567 175.578 174.900 0.185 0.000 1.316 12 G CA 1.005 46.288 45.100 0.304 0.000 0.994 12 G HN 0.404 nan 8.290 nan 0.000 0.541 13 R N -0.817 119.774 120.500 0.151 0.000 2.323 13 R HA 0.187 4.529 4.340 0.004 0.000 0.198 13 R C 1.939 178.095 176.300 -0.241 0.000 0.988 13 R CA 0.743 56.818 56.100 -0.042 0.000 1.041 13 R CB -0.333 29.957 30.300 -0.018 0.000 0.926 13 R HN 0.385 nan 8.270 nan 0.000 0.476 14 C N -0.850 118.254 119.300 -0.326 0.000 2.926 14 C HA 0.293 4.755 4.460 0.004 0.000 0.272 14 C C 2.472 177.397 174.990 -0.107 0.000 1.249 14 C CA -0.171 58.647 59.018 -0.334 0.000 1.691 14 C CB 0.016 27.467 27.740 -0.483 0.000 1.983 14 C HN 0.547 nan 8.230 nan 0.000 0.615 15 A N 1.381 124.214 122.820 0.021 0.000 1.883 15 A HA -0.064 4.259 4.320 0.004 0.000 0.217 15 A C 2.366 180.001 177.584 0.086 0.000 1.186 15 A CA 2.295 54.424 52.037 0.153 0.000 0.624 15 A CB -0.926 18.193 19.000 0.198 0.000 0.822 15 A HN 0.556 nan 8.150 nan 0.000 0.444 16 A N 0.184 123.008 122.820 0.006 0.000 1.877 16 A HA -0.028 4.294 4.320 0.004 0.000 0.216 16 A C 2.154 179.627 177.584 -0.185 0.000 1.186 16 A CA 1.864 53.885 52.037 -0.027 0.000 0.620 16 A CB -0.877 18.120 19.000 -0.005 0.000 0.822 16 A HN 1.127 nan 8.150 nan 0.000 0.443 17 L N -1.919 119.140 121.223 -0.273 0.000 2.141 17 L HA 0.007 4.349 4.340 0.004 0.000 0.209 17 L C 2.149 178.653 176.870 -0.610 0.000 1.094 17 L CA 1.967 56.533 54.840 -0.456 0.000 0.763 17 L CB -0.639 41.118 42.059 -0.505 0.000 0.908 17 L HN 0.185 nan 8.230 nan 0.000 0.437 18 R N -0.235 119.968 120.500 -0.494 0.000 2.073 18 R HA 0.058 4.400 4.340 0.004 0.000 0.229 18 R C 2.280 178.088 176.300 -0.821 0.000 1.120 18 R CA 1.848 57.539 56.100 -0.681 0.000 0.967 18 R CB -0.453 29.797 30.300 -0.082 0.000 0.862 18 R HN 0.418 nan 8.270 nan 0.000 0.436 19 M N 0.457 119.774 119.600 -0.472 0.000 2.159 19 M HA -0.170 4.313 4.480 0.004 0.000 0.263 19 M C 2.357 178.239 176.300 -0.696 0.000 1.063 19 M CA 1.478 56.518 55.300 -0.433 0.000 1.110 19 M CB -0.326 32.254 32.600 -0.033 0.000 1.374 19 M HN 0.221 nan 8.290 nan 0.000 0.411 20 L N 0.684 121.331 121.223 -0.960 0.000 1.994 20 L HA -0.227 4.115 4.340 0.004 0.000 0.208 20 L C 2.286 178.666 176.870 -0.817 0.000 1.071 20 L CA 1.452 55.469 54.840 -1.370 0.000 0.745 20 L CB -0.210 41.214 42.059 -1.058 0.000 0.892 20 L HN 0.259 nan 8.230 nan 0.000 0.431 21 L N -0.361 120.402 121.223 -0.766 0.000 2.017 21 L HA -0.224 4.119 4.340 0.004 0.000 0.208 21 L C 2.851 179.534 176.870 -0.312 0.000 1.073 21 L CA 1.269 55.754 54.840 -0.592 0.000 0.745 21 L CB -0.880 40.589 42.059 -0.985 0.000 0.894 21 L HN 0.382 nan 8.230 nan 0.000 0.432 22 A N -0.053 122.516 122.820 -0.419 0.000 1.865 22 A HA -0.313 4.009 4.320 0.004 0.000 0.217 22 A C 1.988 179.506 177.584 -0.110 0.000 1.191 22 A CA 2.306 54.243 52.037 -0.167 0.000 0.623 22 A CB -0.788 17.838 19.000 -0.623 0.000 0.826 22 A HN 0.434 nan 8.150 nan 0.000 0.444 23 D N -1.116 119.172 120.400 -0.186 0.000 2.178 23 D HA -0.107 4.535 4.640 0.004 0.000 0.201 23 D C 1.708 177.996 176.300 -0.019 0.000 0.980 23 D CA 0.978 54.954 54.000 -0.041 0.000 0.842 23 D CB -0.006 40.843 40.800 0.081 0.000 0.948 23 D HN 0.316 nan 8.370 nan 0.000 0.472 24 Q N -0.511 119.237 119.800 -0.087 0.000 2.365 24 Q HA 0.198 4.540 4.340 0.004 0.000 0.203 24 Q C 1.095 177.100 176.000 0.009 0.000 0.929 24 Q CA 0.597 56.378 55.803 -0.036 0.000 0.948 24 Q CB 0.440 29.130 28.738 -0.080 0.000 1.043 24 Q HN 0.366 nan 8.270 nan 0.000 0.505 25 G N 1.635 110.451 108.800 0.027 0.000 2.249 25 G HA2 -0.237 3.726 3.960 0.004 0.000 0.273 25 G HA3 -0.237 3.726 3.960 0.004 0.000 0.273 25 G C -0.009 174.952 174.900 0.102 0.000 1.036 25 G CA 0.152 45.290 45.100 0.064 0.000 0.824 25 G HN 0.184 nan 8.290 nan 0.000 0.504 26 Q N -0.258 119.630 119.800 0.147 0.000 2.214 26 Q HA 0.633 4.976 4.340 0.004 0.000 0.251 26 Q C 0.099 176.328 176.000 0.382 0.000 0.936 26 Q CA -0.337 55.614 55.803 0.247 0.000 0.894 26 Q CB 1.762 30.661 28.738 0.269 0.000 1.252 26 Q HN 0.196 nan 8.270 nan 0.000 0.448 27 S N 1.514 117.420 115.700 0.342 0.000 2.489 27 S HA 0.702 5.175 4.470 0.004 0.000 0.291 27 S C -1.171 173.710 174.600 0.468 0.000 1.151 27 S CA -0.650 57.712 58.200 0.270 0.000 1.082 27 S CB 0.473 63.730 63.200 0.096 0.000 1.019 27 S HN 0.516 nan 8.310 nan 0.000 0.492 28 W N 2.997 124.360 121.300 0.105 0.000 3.137 28 W HA 0.744 5.407 4.660 0.004 0.000 0.324 28 W C -1.467 175.092 176.519 0.067 0.000 1.253 28 W CA -1.089 56.331 57.345 0.124 0.000 1.183 28 W CB 0.530 30.093 29.460 0.171 0.000 1.424 28 W HN 0.483 nan 8.180 nan 0.000 0.566 29 K N 1.793 122.308 120.400 0.192 0.000 2.182 29 K HA 0.402 4.725 4.320 0.004 0.000 0.262 29 K C -0.722 175.985 176.600 0.178 0.000 0.957 29 K CA -0.175 56.144 56.287 0.054 0.000 0.842 29 K CB 1.526 34.045 32.500 0.032 0.000 1.099 29 K HN 0.441 nan 8.250 nan 0.000 0.438 30 E N 3.129 123.395 120.200 0.109 0.000 2.156 30 E HA 0.178 4.530 4.350 0.004 0.000 0.279 30 E C -0.794 175.869 176.600 0.104 0.000 0.965 30 E CA -0.481 56.026 56.400 0.178 0.000 0.789 30 E CB 1.579 31.385 29.700 0.176 0.000 1.098 30 E HN 0.551 nan 8.360 nan 0.000 0.397 31 E N 2.386 122.648 120.200 0.103 0.000 2.101 31 E HA 0.231 4.583 4.350 0.004 0.000 0.260 31 E C -0.577 176.060 176.600 0.061 0.000 0.897 31 E CA -0.582 55.856 56.400 0.063 0.000 0.744 31 E CB 1.865 31.592 29.700 0.046 0.000 1.140 31 E HN 0.170 nan 8.360 nan 0.000 0.419 32 V N 3.399 123.347 119.914 0.057 0.000 2.508 32 V HA 0.098 4.221 4.120 0.004 0.000 0.281 32 V C 0.369 176.480 176.094 0.028 0.000 1.041 32 V CA -0.383 61.945 62.300 0.047 0.000 1.016 32 V CB 1.286 33.144 31.823 0.057 0.000 0.984 32 V HN 0.320 nan 8.190 nan 0.000 0.478 33 V N 5.065 124.969 119.914 -0.017 0.000 2.357 33 V HA 0.396 4.518 4.120 0.004 0.000 0.284 33 V C 0.535 176.699 176.094 0.116 0.000 1.018 33 V CA -0.414 61.890 62.300 0.007 0.000 0.841 33 V CB 1.844 33.569 31.823 -0.164 0.000 0.991 33 V HN 1.053 nan 8.190 nan 0.000 0.437 34 T N 1.678 116.324 114.554 0.153 0.000 2.874 34 T HA 0.304 4.657 4.350 0.004 0.000 0.281 34 T C 1.235 176.079 174.700 0.240 0.000 0.994 34 T CA -0.044 62.156 62.100 0.167 0.000 1.015 34 T CB 1.767 70.700 68.868 0.108 0.000 1.028 34 T HN 0.264 nan 8.240 nan 0.000 0.523 35 V N 1.527 121.544 119.914 0.172 0.000 2.453 35 V HA -0.177 3.945 4.120 0.004 0.000 0.252 35 V C 2.317 178.529 176.094 0.197 0.000 1.068 35 V CA 2.501 64.901 62.300 0.168 0.000 1.070 35 V CB -0.980 30.873 31.823 0.051 0.000 0.664 35 V HN 0.996 nan 8.190 nan 0.000 0.461 36 E N -0.064 120.220 120.200 0.140 0.000 2.017 36 E HA -0.175 4.177 4.350 0.004 0.000 0.193 36 E C 2.217 178.898 176.600 0.136 0.000 0.997 36 E CA 2.077 58.543 56.400 0.110 0.000 0.804 36 E CB -0.786 28.960 29.700 0.076 0.000 0.757 36 E HN 0.655 nan 8.360 nan 0.000 0.448 37 T N 0.732 115.381 114.554 0.158 0.000 2.699 37 T HA -0.242 4.111 4.350 0.004 0.000 0.268 37 T C 1.352 176.189 174.700 0.230 0.000 1.036 37 T CA 1.348 63.546 62.100 0.164 0.000 1.147 37 T CB -0.515 68.453 68.868 0.166 0.000 0.862 37 T HN 0.382 nan 8.240 nan 0.000 0.446 38 W N 1.825 123.191 121.300 0.110 0.000 2.355 38 W HA -0.134 4.529 4.660 0.003 0.000 0.309 38 W C 2.031 178.605 176.519 0.091 0.000 1.206 38 W CA 1.105 58.537 57.345 0.144 0.000 1.284 38 W CB -0.195 29.448 29.460 0.306 0.000 1.145 38 W HN 0.348 nan 8.180 nan 0.000 0.502 39 Q N 0.017 119.899 119.800 0.136 0.000 2.437 39 Q HA -0.205 4.138 4.340 0.004 0.000 0.210 39 Q C 2.030 177.997 176.000 -0.055 0.000 0.972 39 Q CA 0.959 56.760 55.803 -0.004 0.000 0.903 39 Q CB -0.275 28.497 28.738 0.056 0.000 0.967 39 Q HN 0.319 nan 8.270 nan 0.000 0.486 40 E N -0.169 120.012 120.200 -0.032 0.000 2.153 40 E HA -0.179 4.174 4.350 0.004 0.000 0.194 40 E C 1.307 177.851 176.600 -0.094 0.000 0.988 40 E CA 1.375 57.752 56.400 -0.039 0.000 0.811 40 E CB 0.107 29.804 29.700 -0.006 0.000 0.746 40 E HN 0.457 nan 8.360 nan 0.000 0.466 41 G N -0.015 108.678 108.800 -0.179 0.000 2.345 41 G HA2 -0.388 3.574 3.960 0.004 0.000 0.218 41 G HA3 -0.388 3.574 3.960 0.004 0.000 0.218 41 G C 1.345 176.125 174.900 -0.201 0.000 1.058 41 G CA 1.140 46.102 45.100 -0.229 0.000 0.632 41 G HN 0.474 nan 8.290 nan 0.000 0.508 42 S N 0.786 116.414 115.700 -0.119 0.000 2.370 42 S HA 0.049 4.522 4.470 0.004 0.000 0.226 42 S C 2.265 176.821 174.600 -0.074 0.000 1.033 42 S CA 1.558 59.711 58.200 -0.079 0.000 1.011 42 S CB -0.355 62.823 63.200 -0.037 0.000 0.852 42 S HN 0.688 nan 8.310 nan 0.000 0.457 43 L N 1.483 122.667 121.223 -0.064 0.000 1.994 43 L HA -0.104 4.238 4.340 0.004 0.000 0.208 43 L C 2.878 179.715 176.870 -0.054 0.000 1.071 43 L CA 2.097 56.946 54.840 0.015 0.000 0.745 43 L CB -0.608 41.539 42.059 0.148 0.000 0.892 43 L HN 0.424 nan 8.230 nan 0.000 0.431 44 K N -0.147 120.016 120.400 -0.395 0.000 2.059 44 K HA -0.256 4.067 4.320 0.004 0.000 0.212 44 K C 1.910 178.388 176.600 -0.204 0.000 1.050 44 K CA 1.792 57.739 56.287 -0.566 0.000 0.927 44 K CB -0.150 31.732 32.500 -1.031 0.000 0.714 44 K HN 0.436 nan 8.250 nan 0.000 0.447 45 A N 0.693 123.402 122.820 -0.184 0.000 1.978 45 A HA -0.154 4.168 4.320 0.004 0.000 0.220 45 A C 2.022 179.561 177.584 -0.076 0.000 1.170 45 A CA 2.206 54.175 52.037 -0.113 0.000 0.636 45 A CB -0.533 18.407 19.000 -0.099 0.000 0.810 45 A HN 0.582 nan 8.150 nan 0.000 0.448 46 S N -2.004 113.670 115.700 -0.044 0.000 2.528 46 S HA 0.049 4.521 4.470 0.004 0.000 0.219 46 S C 0.617 175.202 174.600 -0.026 0.000 0.985 46 S CA 0.138 58.330 58.200 -0.014 0.000 0.914 46 S CB -0.988 62.232 63.200 0.033 0.000 0.776 46 S HN 0.418 nan 8.310 nan 0.000 0.526 47 C N 2.872 122.151 119.300 -0.034 0.000 2.576 47 C HA 0.354 4.816 4.460 0.004 0.000 0.401 47 C C 1.892 176.601 174.990 -0.468 0.000 1.314 47 C CA -0.738 58.161 59.018 -0.199 0.000 1.855 47 C CB -0.237 27.561 27.740 0.096 0.000 2.537 47 C HN 0.626 nan 8.230 nan 0.000 0.578 48 L N 3.980 124.608 121.223 -0.992 0.000 2.010 48 L HA -0.196 4.146 4.340 0.004 0.000 0.219 48 L C 1.291 177.756 176.870 -0.675 0.000 1.077 48 L CA 2.372 56.703 54.840 -0.848 0.000 0.773 48 L CB -0.525 40.873 42.059 -1.102 0.000 0.892 48 L HN 0.791 nan 8.230 nan 0.000 0.436 49 Y N -0.478 119.666 120.300 -0.260 0.000 2.658 49 Y HA 0.478 5.029 4.550 0.001 0.000 0.276 49 Y C 1.568 177.465 175.900 -0.005 0.000 1.167 49 Y CA -0.262 57.788 58.100 -0.083 0.000 1.230 49 Y CB -0.173 38.271 38.460 -0.028 0.000 1.144 49 Y HN 0.250 nan 8.280 nan 0.000 0.529 50 G N 0.650 109.495 108.800 0.076 0.000 2.225 50 G HA2 -0.261 3.701 3.960 0.004 0.000 0.267 50 G HA3 -0.261 3.701 3.960 0.004 0.000 0.267 50 G C -0.043 175.100 174.900 0.405 0.000 1.024 50 G CA 0.282 45.482 45.100 0.168 0.000 0.784 50 G HN 0.427 nan 8.290 nan 0.000 0.507 51 Q N -1.513 118.525 119.800 0.396 0.000 2.501 51 Q HA 0.749 5.091 4.340 0.004 0.000 0.288 51 Q C -0.225 175.986 176.000 0.351 0.000 1.051 51 Q CA -0.990 55.065 55.803 0.419 0.000 0.788 51 Q CB 2.007 30.925 28.738 0.300 0.000 1.469 51 Q HN 0.226 nan 8.270 nan 0.000 0.416 52 L N 1.576 122.900 121.223 0.167 0.000 2.331 52 L HA 0.625 4.968 4.340 0.004 0.000 0.268 52 L C -2.078 174.949 176.870 0.262 0.000 1.015 52 L CA -2.057 52.863 54.840 0.132 0.000 0.807 52 L CB 1.213 43.105 42.059 -0.278 0.000 1.293 52 L HN 0.437 nan 8.230 nan 0.000 0.451 53 P HA 0.117 nan 4.420 nan 0.000 0.274 53 P C -1.529 175.819 177.300 0.079 0.000 1.237 53 P CA -0.401 62.745 63.100 0.077 0.000 0.793 53 P CB 1.214 32.781 31.700 -0.223 0.000 0.977 54 K N 1.657 122.068 120.400 0.020 0.000 2.270 54 K HA 0.510 4.832 4.320 0.004 0.000 0.255 54 K C -1.859 174.706 176.600 -0.059 0.000 0.936 54 K CA -0.700 55.483 56.287 -0.172 0.000 0.809 54 K CB 1.083 33.515 32.500 -0.113 0.000 1.131 54 K HN 0.365 nan 8.250 nan 0.000 0.427 55 F N 2.380 122.145 119.950 -0.307 0.000 2.565 55 F HA 0.378 4.907 4.527 0.003 0.000 0.313 55 F C -1.284 174.422 175.800 -0.157 0.000 1.091 55 F CA -0.383 57.507 58.000 -0.184 0.000 0.915 55 F CB 2.268 41.160 39.000 -0.181 0.000 1.208 55 F HN 0.524 nan 8.300 nan 0.000 0.453 56 Q N 3.604 122.980 119.800 -0.707 0.000 2.337 56 Q HA 0.301 4.644 4.340 0.004 0.000 0.270 56 Q C -1.930 173.742 176.000 -0.547 0.000 1.043 56 Q CA -0.917 54.614 55.803 -0.452 0.000 0.794 56 Q CB 2.348 30.926 28.738 -0.266 0.000 1.281 56 Q HN 0.501 nan 8.270 nan 0.000 0.446 57 D N 1.946 122.230 120.400 -0.193 0.000 2.420 57 D HA 0.420 5.063 4.640 0.004 0.000 0.255 57 D C 0.553 176.838 176.300 -0.025 0.000 1.185 57 D CA 0.677 54.689 54.000 0.021 0.000 0.904 57 D CB 0.726 41.758 40.800 0.386 0.000 1.102 57 D HN 0.710 nan 8.370 nan 0.000 0.534 58 G N 4.721 113.468 108.800 -0.088 0.000 2.561 58 G HA2 -0.315 3.648 3.960 0.004 0.000 0.289 58 G HA3 -0.315 3.648 3.960 0.004 0.000 0.289 58 G C 0.551 175.415 174.900 -0.061 0.000 1.169 58 G CA 0.579 45.638 45.100 -0.068 0.000 0.980 58 G HN 0.610 nan 8.290 nan 0.000 0.550 59 D N 0.586 120.963 120.400 -0.039 0.000 2.368 59 D HA 0.249 4.892 4.640 0.004 0.000 0.218 59 D C 0.982 177.261 176.300 -0.035 0.000 1.112 59 D CA -0.166 53.812 54.000 -0.037 0.000 0.834 59 D CB 0.006 40.791 40.800 -0.024 0.000 0.953 59 D HN 0.507 nan 8.370 nan 0.000 0.505 60 L N 1.132 122.332 121.223 -0.038 0.000 2.281 60 L HA 0.304 4.647 4.340 0.004 0.000 0.285 60 L C -0.720 176.108 176.870 -0.071 0.000 1.074 60 L CA 0.104 54.916 54.840 -0.047 0.000 0.817 60 L CB 1.141 43.166 42.059 -0.056 0.000 1.168 60 L HN -0.112 nan 8.230 nan 0.000 0.434 61 T N 5.588 120.102 114.554 -0.068 0.000 2.779 61 T HA 0.570 4.922 4.350 0.004 0.000 0.280 61 T C -0.560 174.064 174.700 -0.126 0.000 0.987 61 T CA -0.446 61.586 62.100 -0.115 0.000 0.966 61 T CB 1.567 70.383 68.868 -0.086 0.000 0.933 61 T HN 0.199 nan 8.240 nan 0.000 0.442 62 L N 3.074 124.182 121.223 -0.192 0.000 2.354 62 L HA 0.672 5.014 4.340 0.004 0.000 0.264 62 L C -1.044 175.616 176.870 -0.351 0.000 1.008 62 L CA -1.059 53.697 54.840 -0.139 0.000 0.819 62 L CB 1.537 43.571 42.059 -0.041 0.000 1.339 62 L HN 0.645 nan 8.230 nan 0.000 0.420 63 Y N 0.302 120.649 120.300 0.078 0.000 2.633 63 Y HA 0.651 5.205 4.550 0.007 0.000 0.339 63 Y C -0.553 175.408 175.900 0.101 0.000 1.045 63 Y CA -0.834 57.331 58.100 0.110 0.000 1.098 63 Y CB 1.464 40.017 38.460 0.155 0.000 1.296 63 Y HN 0.466 nan 8.280 nan 0.000 0.494 64 Q N 0.041 119.994 119.800 0.254 0.000 2.554 64 Q HA -0.130 4.212 4.340 0.004 0.000 0.224 64 Q C 0.826 176.827 176.000 0.002 0.000 1.291 64 Q CA 0.578 56.455 55.803 0.124 0.000 0.526 64 Q CB -0.936 27.876 28.738 0.123 0.000 0.663 64 Q HN 1.009 nan 8.270 nan 0.000 0.319 65 S N 1.293 116.971 115.700 -0.038 0.000 2.374 65 S HA -0.218 4.254 4.470 0.004 0.000 0.227 65 S C 1.184 175.696 174.600 -0.146 0.000 1.037 65 S CA 1.586 59.711 58.200 -0.126 0.000 1.024 65 S CB -0.016 63.114 63.200 -0.116 0.000 0.861 65 S HN 0.647 nan 8.310 nan 0.000 0.456 66 N N 1.231 119.879 118.700 -0.087 0.000 2.309 66 N HA -0.023 4.719 4.740 0.004 0.000 0.182 66 N C 1.662 177.077 175.510 -0.158 0.000 1.018 66 N CA 1.576 54.566 53.050 -0.100 0.000 0.876 66 N CB -0.775 37.697 38.487 -0.024 0.000 0.972 66 N HN 0.518 nan 8.380 nan 0.000 0.434 67 T N 1.724 116.214 114.554 -0.106 0.000 2.812 67 T HA 0.074 4.427 4.350 0.004 0.000 0.264 67 T C 2.141 176.740 174.700 -0.167 0.000 1.042 67 T CA 0.480 62.525 62.100 -0.092 0.000 1.140 67 T CB 0.013 68.874 68.868 -0.011 0.000 0.870 67 T HN 0.152 nan 8.240 nan 0.000 0.445 68 I N 0.727 121.153 120.570 -0.240 0.000 2.179 68 I HA -0.129 4.044 4.170 0.004 0.000 0.242 68 I C 2.281 178.114 176.117 -0.475 0.000 1.088 68 I CA 1.164 62.212 61.300 -0.420 0.000 1.357 68 I CB -0.412 37.228 38.000 -0.600 0.000 1.051 68 I HN 0.179 nan 8.210 nan 0.000 0.409 69 L N 0.202 121.152 121.223 -0.455 0.000 2.012 69 L HA -0.223 4.119 4.340 0.004 0.000 0.210 69 L C 2.828 179.184 176.870 -0.857 0.000 1.073 69 L CA 1.538 56.056 54.840 -0.538 0.000 0.748 69 L CB -0.508 41.328 42.059 -0.372 0.000 0.891 69 L HN 0.175 nan 8.230 nan 0.000 0.431 70 R N -1.363 118.619 120.500 -0.862 0.000 2.096 70 R HA -0.207 4.135 4.340 0.004 0.000 0.235 70 R C 2.307 178.411 176.300 -0.326 0.000 1.127 70 R CA 1.432 57.020 56.100 -0.853 0.000 0.968 70 R CB -0.455 29.614 30.300 -0.385 0.000 0.861 70 R HN 0.388 nan 8.270 nan 0.000 0.440 71 H N 0.564 119.455 119.070 -0.299 0.000 2.321 71 H HA -0.082 4.476 4.556 0.004 0.000 0.300 71 H C 1.671 176.904 175.328 -0.157 0.000 1.087 71 H CA 1.414 57.367 56.048 -0.159 0.000 1.319 71 H CB -0.034 29.645 29.762 -0.139 0.000 1.379 71 H HN -0.021 nan 8.280 nan 0.000 0.501 72 L N 0.214 121.188 121.223 -0.414 0.000 2.093 72 L HA 0.010 4.352 4.340 0.004 0.000 0.208 72 L C 2.771 179.481 176.870 -0.268 0.000 1.085 72 L CA 1.839 56.427 54.840 -0.419 0.000 0.755 72 L CB -1.469 40.308 42.059 -0.470 0.000 0.904 72 L HN 0.573 nan 8.230 nan 0.000 0.435 73 G N -1.343 107.302 108.800 -0.257 0.000 2.422 73 G HA2 -0.292 3.670 3.960 0.004 0.000 0.218 73 G HA3 -0.292 3.670 3.960 0.004 0.000 0.218 73 G C 1.949 176.930 174.900 0.136 0.000 1.146 73 G CA 0.746 45.826 45.100 -0.034 0.000 0.769 73 G HN 0.283 nan 8.290 nan 0.000 0.547 74 R N 0.072 120.649 120.500 0.129 0.000 2.062 74 R HA -0.045 4.297 4.340 0.004 0.000 0.229 74 R C 2.983 179.282 176.300 -0.002 0.000 1.128 74 R CA 1.897 58.081 56.100 0.139 0.000 0.960 74 R CB -0.339 30.020 30.300 0.098 0.000 0.855 74 R HN 0.467 nan 8.270 nan 0.000 0.432 75 T N -1.615 112.862 114.554 -0.129 0.000 2.942 75 T HA -0.018 4.334 4.350 0.004 0.000 0.265 75 T C 1.409 176.082 174.700 -0.046 0.000 1.062 75 T CA 0.561 62.594 62.100 -0.112 0.000 1.139 75 T CB 0.088 68.825 68.868 -0.217 0.000 0.883 75 T HN 0.047 nan 8.240 nan 0.000 0.468 76 L N 1.134 122.327 121.223 -0.050 0.000 2.607 76 L HA 0.498 4.840 4.340 0.004 0.000 0.228 76 L C 1.726 178.600 176.870 0.008 0.000 1.123 76 L CA 0.436 55.265 54.840 -0.017 0.000 0.890 76 L CB -0.639 41.394 42.059 -0.043 0.000 1.103 76 L HN 0.635 nan 8.230 nan 0.000 0.468 77 G N 0.565 109.384 108.800 0.031 0.000 2.256 77 G HA2 -0.251 3.711 3.960 0.004 0.000 0.272 77 G HA3 -0.251 3.711 3.960 0.004 0.000 0.272 77 G C 0.301 175.238 174.900 0.062 0.000 1.076 77 G CA 0.267 45.398 45.100 0.053 0.000 0.882 77 G HN 0.306 nan 8.290 nan 0.000 0.497 78 L N -0.755 120.529 121.223 0.101 0.000 3.096 78 L HA 0.412 4.754 4.340 0.004 0.000 0.272 78 L C 0.259 177.228 176.870 0.164 0.000 1.311 78 L CA -0.610 54.280 54.840 0.084 0.000 0.943 78 L CB 0.320 42.435 42.059 0.093 0.000 1.348 78 L HN 0.189 nan 8.230 nan 0.000 0.562 79 Y N 1.108 121.458 120.300 0.083 0.000 2.666 79 Y HA 0.523 5.075 4.550 0.004 0.000 0.264 79 Y C 0.876 176.797 175.900 0.034 0.000 1.054 79 Y CA -0.552 57.622 58.100 0.122 0.000 1.121 79 Y CB 0.776 39.334 38.460 0.164 0.000 1.190 79 Y HN 0.359 nan 8.280 nan 0.000 0.587 80 G N 1.360 110.254 108.800 0.156 0.000 2.781 80 G HA2 -0.283 3.680 3.960 0.004 0.000 0.683 80 G HA3 -0.283 3.680 3.960 0.004 0.000 0.683 80 G C 0.640 175.579 174.900 0.064 0.000 1.390 80 G CA -0.142 45.012 45.100 0.089 0.000 0.850 80 G HN 0.473 nan 8.290 nan 0.000 0.557 81 K N -0.390 120.032 120.400 0.037 0.000 2.361 81 K HA 0.293 4.616 4.320 0.004 0.000 0.196 81 K C 0.562 177.173 176.600 0.019 0.000 1.039 81 K CA 1.492 57.794 56.287 0.025 0.000 1.001 81 K CB 0.196 32.707 32.500 0.019 0.000 0.795 81 K HN 0.876 nan 8.250 nan 0.000 0.495 82 D N -1.238 119.174 120.400 0.020 0.000 2.768 82 D HA 0.010 4.652 4.640 0.004 0.000 0.327 82 D C 0.306 176.607 176.300 0.002 0.000 1.302 82 D CA -0.787 53.217 54.000 0.006 0.000 0.897 82 D CB 0.640 41.443 40.800 0.006 0.000 1.420 82 D HN -0.143 nan 8.370 nan 0.000 0.494 83 Q N -0.790 119.004 119.800 -0.010 0.000 2.096 83 Q HA -0.220 4.123 4.340 0.004 0.000 0.204 83 Q C 1.940 177.943 176.000 0.005 0.000 0.982 83 Q CA 2.172 57.965 55.803 -0.016 0.000 0.850 83 Q CB -0.060 28.666 28.738 -0.019 0.000 0.901 83 Q HN 0.605 nan 8.270 nan 0.000 0.422 84 Q N 0.560 120.365 119.800 0.009 0.000 2.061 84 Q HA -0.239 4.103 4.340 0.004 0.000 0.204 84 Q C 1.666 177.682 176.000 0.027 0.000 0.984 84 Q CA 1.626 57.438 55.803 0.015 0.000 0.846 84 Q CB 0.067 28.811 28.738 0.011 0.000 0.902 84 Q HN 0.398 nan 8.270 nan 0.000 0.421 85 E N -0.124 120.095 120.200 0.031 0.000 2.106 85 E HA -0.180 4.173 4.350 0.004 0.000 0.192 85 E C 1.960 178.607 176.600 0.079 0.000 0.984 85 E CA 0.760 57.185 56.400 0.042 0.000 0.806 85 E CB -0.133 29.590 29.700 0.038 0.000 0.750 85 E HN 0.506 nan 8.360 nan 0.000 0.458 86 A N 1.683 124.564 122.820 0.102 0.000 1.908 86 A HA -0.153 4.169 4.320 0.004 0.000 0.218 86 A C 2.414 180.120 177.584 0.204 0.000 1.181 86 A CA 1.784 53.942 52.037 0.202 0.000 0.627 86 A CB -0.589 18.417 19.000 0.010 0.000 0.818 86 A HN 0.294 nan 8.150 nan 0.000 0.445 87 A N -0.322 122.559 122.820 0.102 0.000 1.902 87 A HA -0.016 4.307 4.320 0.004 0.000 0.217 87 A C 2.158 179.787 177.584 0.075 0.000 1.181 87 A CA 1.465 53.554 52.037 0.087 0.000 0.623 87 A CB -0.565 18.463 19.000 0.047 0.000 0.818 87 A HN 0.481 nan 8.150 nan 0.000 0.443 88 L N -0.606 120.648 121.223 0.051 0.000 2.093 88 L HA -0.134 4.208 4.340 0.004 0.000 0.208 88 L C 2.486 179.357 176.870 0.001 0.000 1.085 88 L CA 0.869 55.722 54.840 0.021 0.000 0.755 88 L CB -0.602 41.462 42.059 0.009 0.000 0.904 88 L HN 0.231 nan 8.230 nan 0.000 0.435 89 V N -0.215 119.696 119.914 -0.005 0.000 2.343 89 V HA -0.293 3.830 4.120 0.004 0.000 0.247 89 V C 2.154 178.175 176.094 -0.122 0.000 1.051 89 V CA 1.864 64.077 62.300 -0.145 0.000 1.036 89 V CB -0.489 31.197 31.823 -0.228 0.000 0.654 89 V HN 0.426 nan 8.190 nan 0.000 0.451 90 D N -0.580 119.866 120.400 0.077 0.000 2.117 90 D HA -0.205 4.437 4.640 0.004 0.000 0.197 90 D C 2.070 178.421 176.300 0.084 0.000 0.987 90 D CA 1.626 55.718 54.000 0.153 0.000 0.829 90 D CB -0.247 40.685 40.800 0.220 0.000 0.961 90 D HN 0.401 nan 8.370 nan 0.000 0.460 91 M N 0.341 119.975 119.600 0.057 0.000 2.159 91 M HA -0.165 4.317 4.480 0.004 0.000 0.263 91 M C 1.866 178.192 176.300 0.042 0.000 1.063 91 M CA 1.168 56.492 55.300 0.039 0.000 1.110 91 M CB 0.149 32.760 32.600 0.019 0.000 1.374 91 M HN -0.151 nan 8.290 nan 0.000 0.411 92 V N 0.816 120.747 119.914 0.029 0.000 2.307 92 V HA -0.260 3.862 4.120 0.004 0.000 0.245 92 V C 2.014 178.164 176.094 0.092 0.000 1.045 92 V CA 2.222 64.570 62.300 0.079 0.000 1.024 92 V CB -1.108 30.721 31.823 0.010 0.000 0.651 92 V HN 0.568 nan 8.190 nan 0.000 0.449 93 N N 0.392 119.098 118.700 0.009 0.000 2.104 93 N HA -0.195 4.547 4.740 0.004 0.000 0.190 93 N C 1.464 177.032 175.510 0.097 0.000 1.024 93 N CA 1.645 54.723 53.050 0.046 0.000 0.853 93 N CB -0.207 38.350 38.487 0.117 0.000 1.008 93 N HN 0.426 nan 8.380 nan 0.000 0.424 94 D N -0.987 119.473 120.400 0.099 0.000 2.144 94 D HA -0.057 4.585 4.640 0.004 0.000 0.199 94 D C 1.845 178.209 176.300 0.107 0.000 0.984 94 D CA 1.271 55.327 54.000 0.093 0.000 0.834 94 D CB -0.802 40.043 40.800 0.075 0.000 0.955 94 D HN 0.442 nan 8.370 nan 0.000 0.465 95 G N 0.430 109.314 108.800 0.140 0.000 2.402 95 G HA2 -0.188 3.774 3.960 0.004 0.000 0.216 95 G HA3 -0.188 3.774 3.960 0.004 0.000 0.216 95 G C 1.849 176.943 174.900 0.323 0.000 1.162 95 G CA 0.677 45.899 45.100 0.205 0.000 0.777 95 G HN 0.233 nan 8.290 nan 0.000 0.539 96 V N 0.968 121.030 119.914 0.245 0.000 2.295 96 V HA -0.169 3.953 4.120 0.004 0.000 0.246 96 V C 2.686 178.831 176.094 0.084 0.000 1.049 96 V CA 2.328 64.663 62.300 0.059 0.000 1.024 96 V CB -0.327 31.450 31.823 -0.077 0.000 0.648 96 V HN 0.491 nan 8.190 nan 0.000 0.447 97 E N 0.643 120.898 120.200 0.093 0.000 2.085 97 E HA -0.238 4.114 4.350 0.004 0.000 0.194 97 E C 1.765 178.431 176.600 0.110 0.000 0.994 97 E CA 1.750 58.204 56.400 0.091 0.000 0.801 97 E CB -0.403 29.344 29.700 0.079 0.000 0.743 97 E HN 0.586 nan 8.360 nan 0.000 0.453 98 D N -0.336 120.132 120.400 0.114 0.000 2.097 98 D HA -0.150 4.493 4.640 0.004 0.000 0.195 98 D C 1.834 178.219 176.300 0.142 0.000 0.989 98 D CA 1.026 55.093 54.000 0.111 0.000 0.827 98 D CB -0.343 40.511 40.800 0.090 0.000 0.966 98 D HN 0.233 nan 8.370 nan 0.000 0.456 99 L N 0.851 122.172 121.223 0.163 0.000 2.156 99 L HA -0.021 4.322 4.340 0.004 0.000 0.208 99 L C 2.176 179.209 176.870 0.273 0.000 1.095 99 L CA 1.412 56.370 54.840 0.197 0.000 0.770 99 L CB -0.413 41.743 42.059 0.163 0.000 0.914 99 L HN -0.128 nan 8.230 nan 0.000 0.439 100 R N -1.380 119.247 120.500 0.212 0.000 2.081 100 R HA -0.184 4.158 4.340 0.004 0.000 0.235 100 R C 2.347 178.815 176.300 0.281 0.000 1.131 100 R CA 1.911 58.149 56.100 0.230 0.000 0.960 100 R CB -0.626 29.755 30.300 0.136 0.000 0.856 100 R HN 0.498 nan 8.270 nan 0.000 0.436 101 C N 0.817 120.246 119.300 0.215 0.000 2.413 101 C HA -0.064 4.398 4.460 0.004 0.000 0.276 101 C C 2.398 177.523 174.990 0.225 0.000 1.248 101 C CA 0.918 60.052 59.018 0.193 0.000 1.742 101 C CB -0.617 27.206 27.740 0.139 0.000 2.017 101 C HN 0.519 nan 8.230 nan 0.000 0.481 102 K N -0.494 120.067 120.400 0.269 0.000 2.057 102 K HA -0.176 4.146 4.320 0.004 0.000 0.206 102 K C 1.952 178.776 176.600 0.374 0.000 1.050 102 K CA 1.645 58.127 56.287 0.326 0.000 0.935 102 K CB -0.423 32.300 32.500 0.373 0.000 0.715 102 K HN 0.657 nan 8.250 nan 0.000 0.439 103 Y N 1.863 122.333 120.300 0.282 0.000 2.145 103 Y HA -0.207 4.346 4.550 0.004 0.000 0.286 103 Y C 1.899 177.797 175.900 -0.005 0.000 1.145 103 Y CA 1.407 59.547 58.100 0.066 0.000 1.148 103 Y CB -0.186 38.353 38.460 0.133 0.000 0.981 103 Y HN -0.079 nan 8.280 nan 0.000 0.507 104 I N -0.700 120.024 120.570 0.257 0.000 2.208 104 I HA -0.341 3.831 4.170 0.004 0.000 0.245 104 I C 2.802 179.010 176.117 0.151 0.000 1.097 104 I CA 1.683 63.117 61.300 0.224 0.000 1.363 104 I CB -0.667 37.529 38.000 0.327 0.000 1.051 104 I HN 0.272 nan 8.210 nan 0.000 0.413 105 S N 0.950 116.725 115.700 0.124 0.000 2.356 105 S HA -0.207 4.265 4.470 0.004 0.000 0.223 105 S C 2.015 176.623 174.600 0.013 0.000 1.032 105 S CA 1.550 59.808 58.200 0.097 0.000 1.005 105 S CB -0.363 62.901 63.200 0.106 0.000 0.867 105 S HN 0.341 nan 8.310 nan 0.000 0.449 106 L N 1.980 123.145 121.223 -0.096 0.000 1.970 106 L HA -0.061 4.281 4.340 0.004 0.000 0.212 106 L C 2.091 178.834 176.870 -0.212 0.000 1.071 106 L CA 1.867 56.579 54.840 -0.213 0.000 0.751 106 L CB -0.759 40.992 42.059 -0.513 0.000 0.889 106 L HN 0.302 nan 8.230 nan 0.000 0.432 107 I N -0.823 119.521 120.570 -0.376 0.000 2.194 107 I HA -0.329 3.843 4.170 0.004 0.000 0.246 107 I C 2.337 178.209 176.117 -0.409 0.000 1.093 107 I CA 1.876 62.907 61.300 -0.447 0.000 1.355 107 I CB -1.436 36.064 38.000 -0.833 0.000 1.046 107 I HN 0.354 nan 8.210 nan 0.000 0.413 108 Y N -0.206 120.039 120.300 -0.093 0.000 2.478 108 Y HA 0.063 4.616 4.550 0.006 0.000 0.261 108 Y C 2.451 178.332 175.900 -0.032 0.000 1.127 108 Y CA 0.473 58.538 58.100 -0.059 0.000 1.288 108 Y CB -0.265 38.164 38.460 -0.051 0.000 1.084 108 Y HN 0.029 nan 8.280 nan 0.000 0.530 109 T N -0.344 114.269 114.554 0.098 0.000 3.044 109 T HA 0.036 4.389 4.350 0.004 0.000 0.237 109 T C 0.394 175.117 174.700 0.038 0.000 1.001 109 T CA 0.770 62.910 62.100 0.066 0.000 1.160 109 T CB -0.139 68.765 68.868 0.060 0.000 0.889 109 T HN 0.483 nan 8.240 nan 0.000 0.442 110 N N -0.136 118.573 118.700 0.016 0.000 2.700 110 N HA 0.204 4.946 4.740 0.004 0.000 0.242 110 N C 0.141 175.637 175.510 -0.025 0.000 1.541 110 N CA -0.409 52.646 53.050 0.008 0.000 0.764 110 N CB -0.144 38.345 38.487 0.003 0.000 1.319 110 N HN 0.071 nan 8.380 nan 0.000 0.518 111 Y N 1.469 121.700 120.300 -0.114 0.000 2.089 111 Y HA -0.194 4.358 4.550 0.003 0.000 0.282 111 Y C 1.854 177.695 175.900 -0.097 0.000 1.139 111 Y CA 1.958 59.967 58.100 -0.151 0.000 1.123 111 Y CB 0.174 38.522 38.460 -0.186 0.000 0.980 111 Y HN 0.351 nan 8.280 nan 0.000 0.493 112 E N 0.384 120.634 120.200 0.083 0.000 2.023 112 E HA -0.233 4.120 4.350 0.004 0.000 0.196 112 E C 2.349 178.911 176.600 -0.064 0.000 1.003 112 E CA 1.786 58.201 56.400 0.026 0.000 0.809 112 E CB -0.768 28.975 29.700 0.072 0.000 0.755 112 E HN 0.565 nan 8.360 nan 0.000 0.449 113 A N 0.115 122.911 122.820 -0.041 0.000 1.898 113 A HA 0.014 4.337 4.320 0.004 0.000 0.216 113 A C 2.349 179.899 177.584 -0.056 0.000 1.181 113 A CA 1.645 53.660 52.037 -0.037 0.000 0.620 113 A CB -0.882 18.110 19.000 -0.013 0.000 0.819 113 A HN 0.338 nan 8.150 nan 0.000 0.442 114 G N -0.965 107.788 108.800 -0.078 0.000 2.880 114 G HA2 -0.016 3.946 3.960 0.004 0.000 0.209 114 G HA3 -0.016 3.946 3.960 0.004 0.000 0.209 114 G C 1.374 176.221 174.900 -0.089 0.000 1.157 114 G CA 0.731 45.796 45.100 -0.059 0.000 0.779 114 G HN 0.548 nan 8.290 nan 0.000 0.539 115 K N 0.775 121.033 120.400 -0.236 0.000 2.074 115 K HA -0.169 4.153 4.320 0.004 0.000 0.209 115 K C 1.700 178.255 176.600 -0.075 0.000 1.048 115 K CA 1.777 57.890 56.287 -0.290 0.000 0.926 115 K CB -0.052 32.114 32.500 -0.556 0.000 0.713 115 K HN 0.129 nan 8.250 nan 0.000 0.444 116 D N 0.931 121.300 120.400 -0.053 0.000 2.084 116 D HA -0.146 4.496 4.640 0.004 0.000 0.196 116 D C 1.650 177.972 176.300 0.036 0.000 0.985 116 D CA 1.173 55.172 54.000 -0.001 0.000 0.826 116 D CB -0.433 40.361 40.800 -0.009 0.000 0.978 116 D HN 0.254 nan 8.370 nan 0.000 0.456 117 D N -0.368 120.055 120.400 0.037 0.000 2.144 117 D HA -0.163 4.480 4.640 0.004 0.000 0.199 117 D C 1.924 178.269 176.300 0.074 0.000 0.984 117 D CA 0.587 54.614 54.000 0.046 0.000 0.834 117 D CB -0.419 40.404 40.800 0.039 0.000 0.955 117 D HN 0.275 nan 8.370 nan 0.000 0.465 118 Y N 1.362 121.654 120.300 -0.012 0.000 2.114 118 Y HA -0.233 4.319 4.550 0.004 0.000 0.284 118 Y C 2.262 178.189 175.900 0.045 0.000 1.143 118 Y CA 1.263 59.373 58.100 0.017 0.000 1.135 118 Y CB -0.325 38.134 38.460 -0.001 0.000 0.980 118 Y HN -0.200 nan 8.280 nan 0.000 0.499 119 V N 0.696 120.761 119.914 0.251 0.000 2.407 119 V HA -0.317 3.806 4.120 0.004 0.000 0.248 119 V C 2.147 178.283 176.094 0.070 0.000 1.055 119 V CA 2.247 64.655 62.300 0.179 0.000 1.049 119 V CB -0.613 31.302 31.823 0.154 0.000 0.662 119 V HN 0.357 nan 8.190 nan 0.000 0.455 120 K N 0.544 120.970 120.400 0.043 0.000 2.057 120 K HA -0.076 4.246 4.320 0.004 0.000 0.207 120 K C 2.166 178.761 176.600 -0.008 0.000 1.049 120 K CA 1.511 57.810 56.287 0.019 0.000 0.931 120 K CB -0.355 32.154 32.500 0.015 0.000 0.714 120 K HN 0.479 nan 8.250 nan 0.000 0.440 121 A N 1.166 123.954 122.820 -0.052 0.000 2.169 121 A HA 0.011 4.334 4.320 0.004 0.000 0.212 121 A C 1.934 179.445 177.584 -0.122 0.000 1.153 121 A CA 0.385 52.368 52.037 -0.091 0.000 0.756 121 A CB -0.385 18.539 19.000 -0.127 0.000 0.813 121 A HN 0.179 nan 8.150 nan 0.000 0.471 122 L N -0.104 121.040 121.223 -0.132 0.000 1.997 122 L HA -0.184 4.158 4.340 0.004 0.000 0.216 122 L C -0.463 176.395 176.870 -0.022 0.000 1.074 122 L CA 2.228 57.002 54.840 -0.110 0.000 0.763 122 L CB -1.201 40.861 42.059 0.006 0.000 0.890 122 L HN 0.244 nan 8.230 nan 0.000 0.434 123 P HA -0.168 nan 4.420 nan 0.000 0.216 123 P C 1.418 178.811 177.300 0.154 0.000 1.153 123 P CA 1.819 65.070 63.100 0.252 0.000 0.858 123 P CB -0.249 31.584 31.700 0.221 0.000 0.789 124 G N -0.503 108.324 108.800 0.046 0.000 2.432 124 G HA2 -0.240 3.722 3.960 0.004 0.000 0.219 124 G HA3 -0.240 3.722 3.960 0.004 0.000 0.219 124 G C 1.524 176.387 174.900 -0.061 0.000 1.135 124 G CA 0.554 45.654 45.100 -0.001 0.000 0.767 124 G HN 0.236 nan 8.290 nan 0.000 0.550 125 Q N -0.092 119.655 119.800 -0.088 0.000 2.187 125 Q HA 0.158 4.500 4.340 0.004 0.000 0.199 125 Q C 2.627 178.559 176.000 -0.113 0.000 0.957 125 Q CA 0.518 56.256 55.803 -0.108 0.000 0.857 125 Q CB -0.148 28.518 28.738 -0.119 0.000 0.929 125 Q HN 0.501 nan 8.270 nan 0.000 0.453 126 L N 0.050 121.168 121.223 -0.176 0.000 2.341 126 L HA -0.006 4.337 4.340 0.004 0.000 0.214 126 L C 2.371 178.986 176.870 -0.425 0.000 1.115 126 L CA 0.364 55.025 54.840 -0.297 0.000 0.820 126 L CB -0.197 41.465 42.059 -0.662 0.000 0.944 126 L HN 0.111 nan 8.230 nan 0.000 0.452 127 K N 0.700 120.930 120.400 -0.284 0.000 2.074 127 K HA -0.185 4.137 4.320 0.004 0.000 0.209 127 K C -0.440 176.045 176.600 -0.191 0.000 1.048 127 K CA 1.657 57.880 56.287 -0.107 0.000 0.926 127 K CB -0.739 31.786 32.500 0.042 0.000 0.713 127 K HN 0.171 nan 8.250 nan 0.000 0.444 128 P HA -0.165 nan 4.420 nan 0.000 0.216 128 P C 0.743 177.751 177.300 -0.486 0.000 1.150 128 P CA 1.354 64.176 63.100 -0.463 0.000 0.843 128 P CB -0.004 31.277 31.700 -0.699 0.000 0.787 129 F N -0.565 119.270 119.950 -0.191 0.000 2.259 129 F HA -0.066 4.463 4.527 0.003 0.000 0.298 129 F C 2.420 178.089 175.800 -0.219 0.000 1.088 129 F CA 0.984 58.852 58.000 -0.221 0.000 1.358 129 F CB -1.228 37.615 39.000 -0.263 0.000 1.040 129 F HN -0.058 nan 8.300 nan 0.000 0.505 130 E N 0.372 120.537 120.200 -0.057 0.000 2.072 130 E HA -0.143 4.210 4.350 0.004 0.000 0.191 130 E C 2.033 178.623 176.600 -0.017 0.000 0.985 130 E CA 1.979 58.371 56.400 -0.013 0.000 0.801 130 E CB -0.457 29.318 29.700 0.125 0.000 0.750 130 E HN 0.234 nan 8.360 nan 0.000 0.452 131 T N 0.848 115.375 114.554 -0.045 0.000 2.708 131 T HA -0.101 4.251 4.350 0.004 0.000 0.266 131 T C 1.838 176.502 174.700 -0.060 0.000 1.037 131 T CA 1.338 63.408 62.100 -0.050 0.000 1.146 131 T CB -0.305 68.518 68.868 -0.075 0.000 0.865 131 T HN 0.118 nan 8.240 nan 0.000 0.435 132 L N 0.238 121.412 121.223 -0.081 0.000 2.042 132 L HA -0.109 4.233 4.340 0.004 0.000 0.210 132 L C 2.468 179.300 176.870 -0.063 0.000 1.076 132 L CA 0.814 55.614 54.840 -0.068 0.000 0.749 132 L CB -0.550 41.474 42.059 -0.058 0.000 0.893 132 L HN 0.201 nan 8.230 nan 0.000 0.432 133 L N -0.067 121.106 121.223 -0.083 0.000 2.017 133 L HA -0.215 4.128 4.340 0.004 0.000 0.208 133 L C 2.936 179.774 176.870 -0.053 0.000 1.073 133 L CA 2.228 57.009 54.840 -0.098 0.000 0.745 133 L CB -0.849 41.121 42.059 -0.148 0.000 0.894 133 L HN 0.424 nan 8.230 nan 0.000 0.432 134 S N -1.524 114.155 115.700 -0.036 0.000 2.399 134 S HA -0.254 4.219 4.470 0.004 0.000 0.231 134 S C 1.733 176.320 174.600 -0.021 0.000 1.022 134 S CA 1.175 59.362 58.200 -0.021 0.000 0.983 134 S CB -0.569 62.624 63.200 -0.010 0.000 0.803 134 S HN 0.634 nan 8.310 nan 0.000 0.480 135 Q N 0.926 120.711 119.800 -0.026 0.000 2.444 135 Q HA 0.242 4.584 4.340 0.004 0.000 0.206 135 Q C -0.031 175.960 176.000 -0.016 0.000 0.948 135 Q CA 0.116 55.907 55.803 -0.021 0.000 0.946 135 Q CB -0.085 28.638 28.738 -0.024 0.000 1.027 135 Q HN 0.532 nan 8.270 nan 0.000 0.513 136 N N 0.852 119.542 118.700 -0.018 0.000 2.706 136 N HA 0.066 4.809 4.740 0.004 0.000 0.240 136 N C -1.171 174.335 175.510 -0.007 0.000 1.039 136 N CA -0.139 52.907 53.050 -0.008 0.000 0.888 136 N CB 0.315 38.800 38.487 -0.003 0.000 1.128 136 N HN -0.012 nan 8.380 nan 0.000 0.512 137 Q N 2.044 121.841 119.800 -0.004 0.000 2.434 137 Q HA -0.200 4.143 4.340 0.004 0.000 0.299 137 Q C 0.683 176.675 176.000 -0.013 0.000 1.286 137 Q CA 0.852 56.652 55.803 -0.006 0.000 0.872 137 Q CB -1.787 26.949 28.738 -0.003 0.000 1.193 137 Q HN 0.953 nan 8.270 nan 0.000 0.466 138 G N -1.311 107.481 108.800 -0.013 0.000 2.258 138 G HA2 -0.144 3.818 3.960 0.004 0.000 0.274 138 G HA3 -0.144 3.818 3.960 0.004 0.000 0.274 138 G C 0.755 175.644 174.900 -0.017 0.000 1.021 138 G CA 0.713 45.805 45.100 -0.014 0.000 0.798 138 G HN 1.652 nan 8.290 nan 0.000 0.507 139 G N -1.046 107.739 108.800 -0.024 0.000 2.225 139 G HA2 -0.320 3.642 3.960 0.004 0.000 0.267 139 G HA3 -0.320 3.642 3.960 0.004 0.000 0.267 139 G C 1.126 176.010 174.900 -0.026 0.000 1.024 139 G CA 1.316 46.399 45.100 -0.029 0.000 0.784 139 G HN 0.803 nan 8.290 nan 0.000 0.507 140 K N -0.477 119.897 120.400 -0.043 0.000 2.314 140 K HA 0.056 4.378 4.320 0.004 0.000 0.198 140 K C 2.213 178.726 176.600 -0.146 0.000 1.045 140 K CA 1.592 57.838 56.287 -0.069 0.000 0.988 140 K CB 0.086 32.554 32.500 -0.054 0.000 0.783 140 K HN 0.688 nan 8.250 nan 0.000 0.484 141 T N -1.556 112.897 114.554 -0.168 0.000 2.090 141 T HA 0.312 4.665 4.350 0.004 0.000 0.179 141 T C 0.617 174.988 174.700 -0.548 0.000 0.687 141 T CA -0.393 61.468 62.100 -0.398 0.000 1.523 141 T CB -0.250 68.519 68.868 -0.164 0.000 3.135 141 T HN -0.127 nan 8.240 nan 0.000 0.403 142 F N -0.650 119.339 119.950 0.065 0.000 2.611 142 F HA 0.636 5.166 4.527 0.004 0.000 0.374 142 F C 1.415 177.247 175.800 0.055 0.000 1.110 142 F CA -1.358 56.713 58.000 0.118 0.000 1.090 142 F CB 0.460 39.473 39.000 0.022 0.000 1.388 142 F HN 0.190 nan 8.300 nan 0.000 0.501 143 I N 0.359 121.071 120.570 0.238 0.000 2.394 143 I HA -0.016 4.157 4.170 0.004 0.000 0.251 143 I C 0.012 176.135 176.117 0.011 0.000 1.136 143 I CA 1.347 62.644 61.300 -0.005 0.000 1.425 143 I CB 0.029 37.984 38.000 -0.074 0.000 1.079 143 I HN 0.094 nan 8.210 nan 0.000 0.425 144 V N 0.775 120.715 119.914 0.044 0.000 2.623 144 V HA 0.712 4.834 4.120 0.004 0.000 0.304 144 V C 0.272 176.398 176.094 0.053 0.000 1.054 144 V CA -0.329 61.983 62.300 0.020 0.000 0.882 144 V CB 0.613 32.421 31.823 -0.025 0.000 1.002 144 V HN 0.596 nan 8.190 nan 0.000 0.424 145 G N 4.735 113.569 108.800 0.057 0.000 2.645 145 G HA2 -0.169 3.794 3.960 0.004 0.000 0.239 145 G HA3 -0.169 3.794 3.960 0.004 0.000 0.239 145 G C 0.021 175.007 174.900 0.143 0.000 1.331 145 G CA 0.397 45.539 45.100 0.072 0.000 0.890 145 G HN 1.122 nan 8.290 nan 0.000 0.572 146 D N -0.131 120.355 120.400 0.144 0.000 2.479 146 D HA 0.209 4.851 4.640 0.004 0.000 0.218 146 D C 0.837 177.308 176.300 0.284 0.000 1.177 146 D CA 0.814 54.954 54.000 0.234 0.000 0.830 146 D CB -0.023 40.856 40.800 0.133 0.000 1.014 146 D HN 1.036 nan 8.370 nan 0.000 0.503 147 Q N -0.427 119.410 119.800 0.063 0.000 2.397 147 Q HA 0.475 4.818 4.340 0.004 0.000 0.275 147 Q C -0.652 174.885 176.000 -0.773 0.000 1.090 147 Q CA -1.104 54.542 55.803 -0.262 0.000 0.809 147 Q CB 2.169 30.827 28.738 -0.133 0.000 1.362 147 Q HN 0.078 nan 8.270 nan 0.000 0.431 148 I N 2.226 122.029 120.570 -1.277 0.000 2.754 148 I HA 0.150 4.323 4.170 0.004 0.000 0.285 148 I C -0.334 175.489 176.117 -0.490 0.000 1.166 148 I CA 0.368 60.950 61.300 -1.196 0.000 1.417 148 I CB 0.829 38.215 38.000 -1.024 0.000 1.382 148 I HN 0.956 nan 8.210 nan 0.000 0.588 149 S N 5.005 120.476 115.700 -0.381 0.000 2.667 149 S HA 0.351 4.824 4.470 0.004 0.000 0.292 149 S C 0.548 175.042 174.600 -0.177 0.000 1.126 149 S CA -0.695 57.356 58.200 -0.248 0.000 0.881 149 S CB 1.185 64.181 63.200 -0.338 0.000 1.132 149 S HN 0.642 nan 8.310 nan 0.000 0.492 150 F N 0.190 120.081 119.950 -0.097 0.000 2.269 150 F HA 0.199 4.729 4.527 0.004 0.000 0.301 150 F C 2.196 177.976 175.800 -0.032 0.000 1.082 150 F CA 0.770 58.757 58.000 -0.021 0.000 1.360 150 F CB -1.099 37.786 39.000 -0.192 0.000 1.041 150 F HN 0.642 nan 8.300 nan 0.000 0.512 151 A N 0.748 123.103 122.820 -0.775 0.000 1.972 151 A HA -0.166 4.157 4.320 0.004 0.000 0.219 151 A C 2.037 179.501 177.584 -0.201 0.000 1.169 151 A CA 1.777 53.528 52.037 -0.477 0.000 0.635 151 A CB -0.972 17.685 19.000 -0.572 0.000 0.810 151 A HN 0.489 nan 8.150 nan 0.000 0.446 152 D N -1.072 119.202 120.400 -0.209 0.000 2.097 152 D HA -0.168 4.474 4.640 0.004 0.000 0.195 152 D C 1.668 177.866 176.300 -0.170 0.000 0.989 152 D CA 1.562 55.480 54.000 -0.137 0.000 0.827 152 D CB -0.284 40.357 40.800 -0.266 0.000 0.966 152 D HN 0.623 nan 8.370 nan 0.000 0.456 153 Y N 1.037 121.304 120.300 -0.054 0.000 2.242 153 Y HA -0.137 4.416 4.550 0.004 0.000 0.291 153 Y C 2.288 178.161 175.900 -0.045 0.000 1.137 153 Y CA 0.784 58.849 58.100 -0.057 0.000 1.181 153 Y CB -0.562 37.849 38.460 -0.082 0.000 0.989 153 Y HN -0.055 nan 8.280 nan 0.000 0.527 154 N N 0.486 119.248 118.700 0.104 0.000 2.142 154 N HA -0.147 4.595 4.740 0.004 0.000 0.186 154 N C 1.792 177.284 175.510 -0.029 0.000 1.023 154 N CA 0.942 54.015 53.050 0.037 0.000 0.852 154 N CB -0.443 38.069 38.487 0.042 0.000 0.998 154 N HN 0.306 nan 8.380 nan 0.000 0.424 155 L N 0.299 121.479 121.223 -0.072 0.000 2.056 155 L HA 0.009 4.351 4.340 0.004 0.000 0.207 155 L C 2.088 178.926 176.870 -0.053 0.000 1.078 155 L CA 1.217 55.963 54.840 -0.157 0.000 0.749 155 L CB -0.984 40.957 42.059 -0.197 0.000 0.901 155 L HN 0.227 nan 8.230 nan 0.000 0.433 156 L N -0.073 121.163 121.223 0.023 0.000 2.012 156 L HA -0.250 4.093 4.340 0.004 0.000 0.210 156 L C 2.191 179.076 176.870 0.025 0.000 1.073 156 L CA 2.379 57.230 54.840 0.018 0.000 0.748 156 L CB -1.011 41.022 42.059 -0.043 0.000 0.891 156 L HN 0.525 nan 8.230 nan 0.000 0.431 157 D N -1.034 119.389 120.400 0.039 0.000 2.104 157 D HA -0.262 4.381 4.640 0.004 0.000 0.194 157 D C 2.182 178.487 176.300 0.009 0.000 0.994 157 D CA 1.644 55.676 54.000 0.053 0.000 0.830 157 D CB -0.232 40.606 40.800 0.062 0.000 0.959 157 D HN 0.302 nan 8.370 nan 0.000 0.452 158 L N 0.079 121.286 121.223 -0.026 0.000 2.042 158 L HA -0.119 4.223 4.340 0.004 0.000 0.210 158 L C 2.197 179.109 176.870 0.071 0.000 1.076 158 L CA 1.524 56.350 54.840 -0.023 0.000 0.749 158 L CB -0.419 41.579 42.059 -0.102 0.000 0.893 158 L HN 0.217 nan 8.230 nan 0.000 0.432 159 L N -1.591 119.636 121.223 0.007 0.000 2.056 159 L HA -0.215 4.128 4.340 0.004 0.000 0.207 159 L C 2.477 179.401 176.870 0.090 0.000 1.078 159 L CA 1.141 56.005 54.840 0.041 0.000 0.749 159 L CB -0.597 41.474 42.059 0.020 0.000 0.901 159 L HN 0.284 nan 8.230 nan 0.000 0.433 160 L N 0.288 121.552 121.223 0.068 0.000 2.046 160 L HA -0.222 4.120 4.340 0.004 0.000 0.208 160 L C 2.579 179.488 176.870 0.065 0.000 1.077 160 L CA 1.507 56.394 54.840 0.077 0.000 0.747 160 L CB -0.579 41.537 42.059 0.095 0.000 0.896 160 L HN 0.353 nan 8.230 nan 0.000 0.432 161 I N -3.423 117.151 120.570 0.007 0.000 2.614 161 I HA -0.222 3.950 4.170 0.004 0.000 0.258 161 I C 2.122 178.178 176.117 -0.103 0.000 1.189 161 I CA 1.425 62.673 61.300 -0.086 0.000 1.462 161 I CB -0.597 37.230 38.000 -0.288 0.000 1.092 161 I HN 0.201 nan 8.210 nan 0.000 0.442 162 H N 1.152 120.221 119.070 -0.003 0.000 2.470 162 H HA 0.048 4.606 4.556 0.004 0.000 0.289 162 H C 2.130 177.525 175.328 0.112 0.000 1.033 162 H CA 1.080 57.185 56.048 0.095 0.000 1.331 162 H CB 0.138 29.953 29.762 0.089 0.000 1.414 162 H HN 0.314 nan 8.280 nan 0.000 0.545 163 E N 0.253 120.556 120.200 0.172 0.000 2.110 163 E HA -0.121 4.231 4.350 0.004 0.000 0.193 163 E C 2.262 178.928 176.600 0.110 0.000 0.988 163 E CA 0.888 57.368 56.400 0.133 0.000 0.804 163 E CB -0.034 29.728 29.700 0.104 0.000 0.745 163 E HN 0.298 nan 8.360 nan 0.000 0.458 164 V N 1.222 121.192 119.914 0.093 0.000 2.453 164 V HA -0.209 3.913 4.120 0.004 0.000 0.247 164 V C 2.427 178.577 176.094 0.094 0.000 1.048 164 V CA 1.141 63.488 62.300 0.079 0.000 1.049 164 V CB -0.424 31.436 31.823 0.060 0.000 0.672 164 V HN 0.154 nan 8.190 nan 0.000 0.457 165 L N 0.569 121.861 121.223 0.115 0.000 2.027 165 L HA 0.193 4.536 4.340 0.004 0.000 0.206 165 L C 1.329 178.282 176.870 0.138 0.000 1.074 165 L CA 2.097 57.018 54.840 0.134 0.000 0.745 165 L CB -0.350 41.794 42.059 0.141 0.000 0.898 165 L HN 0.234 nan 8.230 nan 0.000 0.433 166 A N -0.343 122.576 122.820 0.164 0.000 2.893 166 A HA 0.594 4.916 4.320 0.004 0.000 0.333 166 A C -2.521 175.145 177.584 0.135 0.000 1.152 166 A CA -1.263 50.866 52.037 0.154 0.000 0.782 166 A CB -0.280 18.840 19.000 0.201 0.000 1.108 166 A HN 0.095 nan 8.150 nan 0.000 0.469 167 P HA 0.208 nan 4.420 nan 0.000 0.260 167 P C 1.232 178.585 177.300 0.088 0.000 1.172 167 P CA 2.335 65.489 63.100 0.090 0.000 0.760 167 P CB 0.688 32.430 31.700 0.070 0.000 0.773 168 G N 2.633 111.487 108.800 0.091 0.000 2.176 168 G HA2 -0.378 3.584 3.960 0.004 0.000 0.253 168 G HA3 -0.378 3.584 3.960 0.004 0.000 0.253 168 G C 1.211 176.178 174.900 0.110 0.000 0.979 168 G CA 0.189 45.341 45.100 0.086 0.000 0.641 168 G HN 0.695 nan 8.290 nan 0.000 0.530 169 C N -0.850 118.535 119.300 0.141 0.000 2.409 169 C HA 0.289 4.751 4.460 0.004 0.000 0.284 169 C C 2.316 177.459 174.990 0.255 0.000 1.354 169 C CA 1.217 60.346 59.018 0.184 0.000 1.787 169 C CB -1.006 26.854 27.740 0.199 0.000 1.900 169 C HN 0.310 nan 8.230 nan 0.000 0.520 170 L N 1.166 122.521 121.223 0.220 0.000 2.592 170 L HA 0.159 4.501 4.340 0.004 0.000 0.227 170 L C 1.901 178.904 176.870 0.221 0.000 1.127 170 L CA 1.154 56.164 54.840 0.282 0.000 0.884 170 L CB -0.848 41.322 42.059 0.184 0.000 1.065 170 L HN 0.241 nan 8.230 nan 0.000 0.457 171 D N 0.366 120.841 120.400 0.125 0.000 2.149 171 D HA -0.141 4.501 4.640 0.004 0.000 0.198 171 D C 2.089 178.372 176.300 -0.029 0.000 0.990 171 D CA 1.458 55.486 54.000 0.047 0.000 0.839 171 D CB 0.168 40.983 40.800 0.026 0.000 0.948 171 D HN 0.312 nan 8.370 nan 0.000 0.460 172 A N -0.469 122.271 122.820 -0.133 0.000 2.235 172 A HA 0.023 4.345 4.320 0.004 0.000 0.208 172 A C 0.198 177.387 177.584 -0.658 0.000 1.172 172 A CA 0.141 51.922 52.037 -0.426 0.000 0.786 172 A CB -0.330 18.302 19.000 -0.614 0.000 0.804 172 A HN 0.071 nan 8.150 nan 0.000 0.479 173 F N 0.049 120.007 119.950 0.012 0.000 2.451 173 F HA 0.319 4.849 4.527 0.004 0.000 0.367 173 F C -1.565 174.242 175.800 0.012 0.000 1.100 173 F CA -2.361 55.644 58.000 0.009 0.000 1.171 173 F CB 1.353 40.362 39.000 0.014 0.000 1.405 173 F HN 0.004 nan 8.300 nan 0.000 0.482 174 P HA -0.220 nan 4.420 nan 0.000 0.216 174 P C 1.679 179.031 177.300 0.087 0.000 1.153 174 P CA 1.339 64.482 63.100 0.073 0.000 0.858 174 P CB 0.617 32.336 31.700 0.031 0.000 0.789 175 L N -1.017 120.262 121.223 0.094 0.000 2.027 175 L HA -0.069 4.274 4.340 0.004 0.000 0.206 175 L C 2.873 179.795 176.870 0.087 0.000 1.074 175 L CA 1.474 56.355 54.840 0.067 0.000 0.745 175 L CB -1.867 40.212 42.059 0.034 0.000 0.898 175 L HN -0.102 nan 8.230 nan 0.000 0.433 176 L N -1.516 119.767 121.223 0.100 0.000 2.046 176 L HA -0.209 4.133 4.340 0.004 0.000 0.208 176 L C 2.515 179.485 176.870 0.166 0.000 1.077 176 L CA 1.049 55.945 54.840 0.094 0.000 0.747 176 L CB -0.525 41.556 42.059 0.037 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.432 177 S N 0.004 115.792 115.700 0.148 0.000 2.356 177 S HA -0.194 4.278 4.470 0.004 0.000 0.223 177 S C 2.187 176.844 174.600 0.094 0.000 1.032 177 S CA 1.310 59.580 58.200 0.117 0.000 1.005 177 S CB -0.350 62.910 63.200 0.101 0.000 0.867 177 S HN 0.508 nan 8.310 nan 0.000 0.449 178 A N 0.493 123.366 122.820 0.089 0.000 1.933 178 A HA -0.113 4.209 4.320 0.004 0.000 0.218 178 A C 1.952 179.577 177.584 0.067 0.000 1.175 178 A CA 1.591 53.663 52.037 0.058 0.000 0.628 178 A CB -0.956 18.070 19.000 0.044 0.000 0.814 178 A HN 0.591 nan 8.150 nan 0.000 0.444 179 Y N 0.698 120.974 120.300 -0.040 0.000 2.128 179 Y HA -0.212 4.341 4.550 0.004 0.000 0.284 179 Y C 2.321 178.187 175.900 -0.056 0.000 1.154 179 Y CA 2.099 60.159 58.100 -0.066 0.000 1.149 179 Y CB -0.453 37.972 38.460 -0.059 0.000 0.976 179 Y HN 0.062 nan 8.280 nan 0.000 0.505 180 V N 0.259 120.193 119.914 0.034 0.000 2.295 180 V HA -0.288 3.834 4.120 0.004 0.000 0.246 180 V C 2.635 178.673 176.094 -0.093 0.000 1.049 180 V CA 2.032 64.291 62.300 -0.068 0.000 1.024 180 V CB -1.604 30.242 31.823 0.038 0.000 0.648 180 V HN 0.648 nan 8.190 nan 0.000 0.447 181 G N -0.686 108.090 108.800 -0.040 0.000 2.418 181 G HA2 -0.297 3.666 3.960 0.004 0.000 0.217 181 G HA3 -0.297 3.666 3.960 0.004 0.000 0.217 181 G C 1.739 176.596 174.900 -0.072 0.000 1.158 181 G CA 0.962 46.039 45.100 -0.039 0.000 0.771 181 G HN 0.423 nan 8.290 nan 0.000 0.545 182 R N -0.176 120.261 120.500 -0.105 0.000 2.066 182 R HA 0.106 4.449 4.340 0.004 0.000 0.232 182 R C 2.558 178.760 176.300 -0.162 0.000 1.131 182 R CA 0.929 56.950 56.100 -0.132 0.000 0.955 182 R CB -0.321 29.882 30.300 -0.161 0.000 0.851 182 R HN 0.370 nan 8.270 nan 0.000 0.432 183 L N 0.047 121.116 121.223 -0.257 0.000 2.109 183 L HA -0.076 4.266 4.340 0.004 0.000 0.207 183 L C 2.272 179.066 176.870 -0.126 0.000 1.086 183 L CA 0.993 55.692 54.840 -0.234 0.000 0.760 183 L CB -0.273 41.536 42.059 -0.417 0.000 0.910 183 L HN 0.201 nan 8.230 nan 0.000 0.437 184 S N 0.064 115.696 115.700 -0.112 0.000 2.474 184 S HA -0.059 4.414 4.470 0.004 0.000 0.235 184 S C 1.897 176.477 174.600 -0.035 0.000 0.997 184 S CA 0.981 59.146 58.200 -0.059 0.000 0.949 184 S CB -0.054 63.117 63.200 -0.048 0.000 0.766 184 S HN 0.476 nan 8.310 nan 0.000 0.517 185 A N 1.236 124.032 122.820 -0.040 0.000 2.218 185 A HA 0.158 4.480 4.320 0.004 0.000 0.209 185 A C 0.797 178.377 177.584 -0.006 0.000 1.168 185 A CA -0.239 51.785 52.037 -0.021 0.000 0.804 185 A CB -0.025 18.959 19.000 -0.027 0.000 0.834 185 A HN 0.358 nan 8.150 nan 0.000 0.482 186 R N 0.530 121.029 120.500 -0.001 0.000 2.538 186 R HA 0.114 4.456 4.340 0.004 0.000 0.282 186 R C -1.882 174.439 176.300 0.035 0.000 1.009 186 R CA -1.208 54.907 56.100 0.025 0.000 1.063 186 R CB -0.154 30.173 30.300 0.045 0.000 0.945 186 R HN 0.108 nan 8.270 nan 0.000 0.414 187 P HA -0.279 nan 4.420 nan 0.000 0.214 187 P C 0.619 177.951 177.300 0.053 0.000 1.164 187 P CA 1.651 64.774 63.100 0.039 0.000 0.942 187 P CB 0.151 31.873 31.700 0.037 0.000 0.791 188 K N -1.392 119.045 120.400 0.061 0.000 2.097 188 K HA -0.134 4.189 4.320 0.004 0.000 0.206 188 K C 2.050 178.715 176.600 0.107 0.000 1.049 188 K CA 1.031 57.365 56.287 0.078 0.000 0.933 188 K CB -0.848 31.691 32.500 0.065 0.000 0.717 188 K HN 0.034 nan 8.250 nan 0.000 0.442 189 L N 1.955 123.235 121.223 0.096 0.000 2.056 189 L HA -0.130 4.212 4.340 0.004 0.000 0.207 189 L C 2.225 179.156 176.870 0.101 0.000 1.078 189 L CA 1.746 56.656 54.840 0.117 0.000 0.749 189 L CB -0.365 41.755 42.059 0.102 0.000 0.901 189 L HN 0.026 nan 8.230 nan 0.000 0.433 190 K N -0.743 119.692 120.400 0.058 0.000 2.026 190 K HA -0.184 4.139 4.320 0.004 0.000 0.208 190 K C 1.996 178.617 176.600 0.034 0.000 1.048 190 K CA 1.417 57.720 56.287 0.026 0.000 0.929 190 K CB -0.223 32.289 32.500 0.019 0.000 0.713 190 K HN 0.403 nan 8.250 nan 0.000 0.439 191 A N 0.837 123.697 122.820 0.066 0.000 1.883 191 A HA -0.191 4.131 4.320 0.004 0.000 0.217 191 A C 2.027 179.667 177.584 0.093 0.000 1.186 191 A CA 1.549 53.629 52.037 0.072 0.000 0.624 191 A CB -0.898 18.154 19.000 0.087 0.000 0.822 191 A HN 0.532 nan 8.150 nan 0.000 0.444 192 F N 0.628 120.573 119.950 -0.007 0.000 2.102 192 F HA -0.122 4.407 4.527 0.003 0.000 0.298 192 F C 1.860 177.606 175.800 -0.090 0.000 1.105 192 F CA 1.689 59.687 58.000 -0.004 0.000 1.239 192 F CB -0.302 38.711 39.000 0.021 0.000 0.991 192 F HN 0.129 nan 8.300 nan 0.000 0.474 193 L N -0.268 120.800 121.223 -0.259 0.000 2.265 193 L HA -0.140 4.202 4.340 0.004 0.000 0.215 193 L C 2.414 179.143 176.870 -0.234 0.000 1.117 193 L CA 0.966 55.476 54.840 -0.550 0.000 0.782 193 L CB -0.925 40.917 42.059 -0.362 0.000 0.914 193 L HN 0.281 nan 8.230 nan 0.000 0.441 194 A N -0.749 122.002 122.820 -0.116 0.000 2.195 194 A HA 0.072 4.394 4.320 0.004 0.000 0.210 194 A C 1.327 178.894 177.584 -0.029 0.000 1.165 194 A CA 0.297 52.313 52.037 -0.035 0.000 0.806 194 A CB -0.116 18.876 19.000 -0.014 0.000 0.847 194 A HN 0.388 nan 8.150 nan 0.000 0.482 195 S N -0.198 115.457 115.700 -0.076 0.000 2.585 195 S HA 0.315 4.788 4.470 0.004 0.000 0.273 195 S C -1.721 172.856 174.600 -0.038 0.000 1.339 195 S CA -0.756 57.411 58.200 -0.054 0.000 1.028 195 S CB 0.873 64.035 63.200 -0.064 0.000 0.906 195 S HN 0.038 nan 8.310 nan 0.000 0.528 196 P HA -0.113 nan 4.420 nan 0.000 0.216 196 P C 1.414 178.706 177.300 -0.013 0.000 1.150 196 P CA 1.259 64.353 63.100 -0.011 0.000 0.837 196 P CB 0.012 31.709 31.700 -0.005 0.000 0.786 197 E N -1.843 118.351 120.200 -0.010 0.000 2.130 197 E HA -0.259 4.094 4.350 0.004 0.000 0.196 197 E C 1.731 178.338 176.600 0.013 0.000 0.998 197 E CA 1.190 57.604 56.400 0.023 0.000 0.806 197 E CB -0.318 29.421 29.700 0.064 0.000 0.738 197 E HN 0.282 nan 8.360 nan 0.000 0.459 198 Y N -0.622 119.527 120.300 -0.250 0.000 2.284 198 Y HA 0.001 4.553 4.550 0.004 0.000 0.293 198 Y C 2.042 177.862 175.900 -0.134 0.000 1.140 198 Y CA 0.798 58.733 58.100 -0.275 0.000 1.153 198 Y CB -0.181 37.893 38.460 -0.644 0.000 1.114 198 Y HN -0.155 nan 8.280 nan 0.000 0.521 199 V N 1.672 121.596 119.914 0.017 0.000 2.392 199 V HA -0.318 3.804 4.120 0.004 0.000 0.249 199 V C 1.145 177.186 176.094 -0.088 0.000 1.059 199 V CA 2.200 64.485 62.300 -0.025 0.000 1.051 199 V CB -0.683 31.165 31.823 0.043 0.000 0.658 199 V HN 0.475 nan 8.190 nan 0.000 0.455 200 N N -0.024 118.636 118.700 -0.066 0.000 2.370 200 N HA 0.142 4.885 4.740 0.004 0.000 0.198 200 N C -0.181 175.292 175.510 -0.062 0.000 1.156 200 N CA 0.147 53.165 53.050 -0.053 0.000 0.839 200 N CB 0.266 38.738 38.487 -0.026 0.000 0.989 200 N HN 0.287 nan 8.380 nan 0.000 0.468 201 L N 2.164 123.323 121.223 -0.106 0.000 2.317 201 L HA 0.459 4.802 4.340 0.004 0.000 0.281 201 L C -2.063 174.742 176.870 -0.109 0.000 1.024 201 L CA -2.251 52.539 54.840 -0.084 0.000 0.810 201 L CB 1.548 43.560 42.059 -0.078 0.000 1.240 201 L HN -0.061 nan 8.230 nan 0.000 0.427 202 P HA 0.181 nan 4.420 nan 0.000 0.275 202 P C 1.044 178.310 177.300 -0.057 0.000 1.228 202 P CA -0.183 62.877 63.100 -0.067 0.000 0.786 202 P CB 1.188 32.856 31.700 -0.052 0.000 0.927 203 I N 0.333 120.869 120.570 -0.057 0.000 2.179 203 I HA -0.153 4.019 4.170 0.004 0.000 0.242 203 I C 1.199 177.345 176.117 0.048 0.000 1.088 203 I CA 1.500 62.791 61.300 -0.016 0.000 1.357 203 I CB -0.326 37.677 38.000 0.005 0.000 1.051 203 I HN 0.397 nan 8.210 nan 0.000 0.409 204 N N -0.054 118.652 118.700 0.010 0.000 2.457 204 N HA 0.236 4.978 4.740 0.004 0.000 0.290 204 N C 0.640 176.162 175.510 0.020 0.000 1.232 204 N CA -0.033 53.038 53.050 0.035 0.000 0.852 204 N CB 1.402 39.800 38.487 -0.149 0.000 1.313 204 N HN 0.009 nan 8.380 nan 0.000 0.522 205 G N -0.039 108.836 108.800 0.125 0.000 2.572 205 G HA2 -0.171 3.791 3.960 0.004 0.000 0.216 205 G HA3 -0.171 3.791 3.960 0.004 0.000 0.216 205 G C 0.811 175.724 174.900 0.022 0.000 1.133 205 G CA 0.270 45.394 45.100 0.039 0.000 0.791 205 G HN 0.645 nan 8.290 nan 0.000 0.538 206 N N -0.275 118.430 118.700 0.009 0.000 2.235 206 N HA 0.201 4.943 4.740 0.004 0.000 0.209 206 N C 1.470 176.891 175.510 -0.148 0.000 1.122 206 N CA 0.384 53.398 53.050 -0.061 0.000 0.845 206 N CB 0.006 38.457 38.487 -0.059 0.000 1.004 206 N HN 0.319 nan 8.380 nan 0.000 0.499 207 G N 0.135 108.844 108.800 -0.151 0.000 2.184 207 G HA2 -0.333 3.629 3.960 0.004 0.000 0.264 207 G HA3 -0.333 3.629 3.960 0.004 0.000 0.264 207 G C -0.208 174.542 174.900 -0.250 0.000 0.975 207 G CA 0.505 45.506 45.100 -0.165 0.000 0.642 207 G HN 0.505 nan 8.290 nan 0.000 0.536 208 K N 0.664 120.846 120.400 -0.364 0.000 2.118 208 K HA 0.607 4.930 4.320 0.004 0.000 0.267 208 K C 0.543 176.883 176.600 -0.433 0.000 0.991 208 K CA -0.017 55.928 56.287 -0.570 0.000 0.916 208 K CB 0.954 32.951 32.500 -0.837 0.000 1.041 208 K HN 0.710 nan 8.250 nan 0.000 0.455 209 Q N 0.000 119.577 119.800 -0.372 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.730 55.803 -0.122 0.000 1.022 209 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481