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 1foc_1_B DATA FIRST_RESID 4 DATA SEQUENCE GAKIYAQCAG CHQQNGQGIP GAFPPLAGHV AEILAKEGGR EYLILVLLYG DATA SEQUENCE LQGQIEVKGM KYNGVMSSFA QLKDEEIAAV LNHIATAWGD AKKVKGFKPF DATA SEQUENCE TAEEVKKLRA KKLTPQQVLA ERKKLGLK 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 4 G C 0.000 174.810 174.900 -0.150 0.000 0.946 4 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 5 A N -0.795 121.914 122.820 -0.186 0.000 2.400 5 A HA 0.264 4.585 4.320 0.002 0.000 0.202 5 A C 1.485 178.971 177.584 -0.163 0.000 2.711 5 A CA 1.072 52.830 52.037 -0.466 0.000 1.407 5 A CB -0.310 18.111 19.000 -0.965 0.000 0.690 5 A HN 0.122 nan 8.150 nan 0.000 0.481 6 K N 0.948 121.295 120.400 -0.088 0.000 2.044 6 K HA 0.295 4.616 4.320 0.002 0.000 0.204 6 K C 1.519 178.137 176.600 0.030 0.000 1.049 6 K CA 1.518 57.789 56.287 -0.025 0.000 0.945 6 K CB -0.457 32.027 32.500 -0.028 0.000 0.724 6 K HN 0.528 nan 8.250 nan 0.000 0.440 7 I N 0.276 120.863 120.570 0.030 0.000 2.074 7 I HA -0.416 3.755 4.170 0.002 0.000 0.238 7 I C 2.165 178.333 176.117 0.086 0.000 1.037 7 I CA 1.886 63.217 61.300 0.052 0.000 1.301 7 I CB -0.424 37.604 38.000 0.048 0.000 1.016 7 I HN 0.135 nan 8.210 nan 0.000 0.400 8 Y N 1.326 121.648 120.300 0.037 0.000 2.283 8 Y HA -0.361 4.190 4.550 0.002 0.000 0.285 8 Y C 2.332 178.287 175.900 0.091 0.000 1.176 8 Y CA 1.496 59.645 58.100 0.081 0.000 1.229 8 Y CB -0.256 38.369 38.460 0.276 0.000 0.975 8 Y HN 0.219 nan 8.280 nan 0.000 0.537 9 A N -0.171 122.757 122.820 0.180 0.000 1.897 9 A HA -0.157 4.164 4.320 0.002 0.000 0.215 9 A C 2.153 179.768 177.584 0.051 0.000 1.181 9 A CA 1.643 53.756 52.037 0.127 0.000 0.620 9 A CB -1.497 17.567 19.000 0.108 0.000 0.821 9 A HN 0.540 nan 8.150 nan 0.000 0.443 10 Q N -1.368 118.455 119.800 0.038 0.000 2.595 10 Q HA -0.124 4.217 4.340 0.002 0.000 0.219 10 Q C 0.785 176.797 176.000 0.020 0.000 0.984 10 Q CA 1.463 57.284 55.803 0.030 0.000 0.910 10 Q CB -1.831 26.929 28.738 0.037 0.000 0.956 10 Q HN 0.692 nan 8.270 nan 0.000 0.533 11 C N 1.036 120.331 119.300 -0.009 0.000 2.647 11 C HA 0.757 5.219 4.460 0.002 0.000 0.273 11 C C 0.864 175.856 174.990 0.004 0.000 1.088 11 C CA -1.217 57.791 59.018 -0.016 0.000 1.529 11 C CB -0.227 27.472 27.740 -0.069 0.000 1.810 11 C HN 0.773 nan 8.230 nan 0.000 0.422 12 A N 2.817 125.657 122.820 0.032 0.000 2.563 12 A HA 0.447 4.768 4.320 0.002 0.000 0.256 12 A C 1.221 178.845 177.584 0.066 0.000 1.056 12 A CA 1.706 53.772 52.037 0.047 0.000 0.775 12 A CB -0.758 18.268 19.000 0.044 0.000 0.973 12 A HN 2.143 nan 8.150 nan 0.000 0.516 13 G N 0.948 109.794 108.800 0.076 0.000 2.525 13 G HA2 0.083 4.045 3.960 0.002 0.000 0.248 13 G HA3 0.083 4.045 3.960 0.002 0.000 0.248 13 G C 0.756 175.736 174.900 0.133 0.000 1.238 13 G CA -0.060 45.107 45.100 0.112 0.000 0.926 13 G HN 2.522 nan 8.290 nan 0.000 0.574 14 C N -3.373 116.099 119.300 0.286 0.000 0.168 14 C HA -0.171 4.290 4.460 0.002 0.000 0.017 14 C C 1.611 176.712 174.990 0.185 0.000 0.171 14 C CA 1.213 60.327 59.018 0.160 0.000 0.499 14 C CB -1.712 25.965 27.740 -0.104 0.000 3.212 14 C HN 1.127 nan 8.230 nan 0.000 1.118 15 H N 2.520 121.634 119.070 0.074 0.000 2.562 15 H HA 0.056 4.613 4.556 0.002 0.000 0.272 15 H C 1.059 176.438 175.328 0.085 0.000 1.019 15 H CA 1.662 57.772 56.048 0.103 0.000 1.160 15 H CB -0.037 29.753 29.762 0.046 0.000 1.334 15 H HN 0.557 nan 8.280 nan 0.000 0.611 16 Q N -0.784 119.130 119.800 0.189 0.000 0.444 16 Q HA -0.187 4.154 4.340 0.002 0.000 0.284 16 Q C 0.753 176.915 176.000 0.270 0.000 1.086 16 Q CA 0.674 56.568 55.803 0.153 0.000 0.320 16 Q CB -0.618 28.155 28.738 0.058 0.000 5.501 16 Q HN 0.366 nan 8.270 nan 0.000 0.312 17 Q N 0.068 120.008 119.800 0.233 0.000 2.423 17 Q HA 0.059 4.400 4.340 0.002 0.000 0.231 17 Q C 1.409 177.579 176.000 0.284 0.000 0.894 17 Q CA 1.527 57.553 55.803 0.372 0.000 0.938 17 Q CB -0.112 28.801 28.738 0.292 0.000 1.079 17 Q HN 0.779 nan 8.270 nan 0.000 0.552 18 N N 0.559 119.289 118.700 0.049 0.000 2.461 18 N HA 0.084 4.826 4.740 0.002 0.000 0.188 18 N C 1.031 176.214 175.510 -0.545 0.000 1.134 18 N CA 0.833 53.833 53.050 -0.084 0.000 0.878 18 N CB -0.118 38.346 38.487 -0.038 0.000 0.972 18 N HN 0.235 nan 8.380 nan 0.000 0.456 19 G N 0.336 108.829 108.800 -0.511 0.000 2.258 19 G HA2 -0.441 3.521 3.960 0.002 0.000 0.274 19 G HA3 -0.441 3.521 3.960 0.002 0.000 0.274 19 G C 0.633 175.241 174.900 -0.486 0.000 1.021 19 G CA 0.824 45.429 45.100 -0.825 0.000 0.798 19 G HN 0.637 nan 8.290 nan 0.000 0.507 20 Q N -0.272 119.377 119.800 -0.251 0.000 2.020 20 Q HA 0.351 4.693 4.340 0.002 0.000 0.198 20 Q C 1.846 177.821 176.000 -0.043 0.000 0.974 20 Q CA 2.050 57.772 55.803 -0.134 0.000 0.829 20 Q CB -0.140 28.548 28.738 -0.083 0.000 0.894 20 Q HN 2.091 nan 8.270 nan 0.000 0.433 21 G N 0.462 109.266 108.800 0.006 0.000 2.632 21 G HA2 -0.222 3.739 3.960 0.002 0.000 0.224 21 G HA3 -0.222 3.739 3.960 0.002 0.000 0.224 21 G C -0.654 174.257 174.900 0.018 0.000 1.341 21 G CA -0.182 44.958 45.100 0.066 0.000 0.880 21 G HN 0.795 nan 8.290 nan 0.000 0.566 22 I N 1.149 121.743 120.570 0.040 0.000 2.604 22 I HA 0.502 4.673 4.170 0.002 0.000 0.260 22 I C -2.333 173.816 176.117 0.053 0.000 1.371 22 I CA -0.923 60.380 61.300 0.006 0.000 1.015 22 I CB 0.869 38.803 38.000 -0.110 0.000 1.395 22 I HN 0.756 nan 8.210 nan 0.000 0.498 23 P HA -0.146 nan 4.420 nan 0.000 0.295 23 P C 1.194 178.378 177.300 -0.194 0.000 1.893 23 P CA 1.788 64.833 63.100 -0.092 0.000 1.650 23 P CB 0.088 31.723 31.700 -0.108 0.000 0.353 24 G N -0.186 108.298 108.800 -0.528 0.000 2.763 24 G HA2 -0.359 3.602 3.960 0.002 0.000 0.241 24 G HA3 -0.359 3.602 3.960 0.002 0.000 0.241 24 G C 1.067 175.982 174.900 0.025 0.000 1.015 24 G CA 1.866 46.797 45.100 -0.282 0.000 0.724 24 G HN 0.952 nan 8.290 nan 0.000 0.618 25 A N -0.249 122.639 122.820 0.114 0.000 2.536 25 A HA 0.676 4.997 4.320 0.002 0.000 0.219 25 A C 0.372 178.327 177.584 0.618 0.000 1.926 25 A CA 0.999 53.118 52.037 0.136 0.000 0.710 25 A CB 0.149 18.902 19.000 -0.412 0.000 1.364 25 A HN 0.477 nan 8.150 nan 0.000 0.522 26 F N 1.152 121.147 119.950 0.075 0.000 2.403 26 F HA 0.444 4.973 4.527 0.003 0.000 0.355 26 F C -2.384 173.244 175.800 -0.287 0.000 1.119 26 F CA -3.756 54.112 58.000 -0.220 0.000 1.007 26 F CB 0.566 39.307 39.000 -0.432 0.000 1.194 26 F HN 0.108 nan 8.300 nan 0.000 0.443 27 P HA 0.113 nan 4.420 nan 0.000 0.271 27 P C -2.727 174.534 177.300 -0.066 0.000 1.244 27 P CA -1.221 61.498 63.100 -0.634 0.000 0.793 27 P CB 0.337 31.448 31.700 -0.981 0.000 0.984 28 P HA 0.240 nan 4.420 nan 0.000 0.290 28 P C 0.106 177.383 177.300 -0.038 0.000 1.276 28 P CA -0.219 62.840 63.100 -0.067 0.000 0.808 28 P CB 1.155 32.805 31.700 -0.083 0.000 0.966 29 L N 2.556 123.718 121.223 -0.102 0.000 2.425 29 L HA 0.261 4.602 4.340 0.002 0.000 0.215 29 L C 1.503 178.310 176.870 -0.105 0.000 1.065 29 L CA 0.173 54.992 54.840 -0.036 0.000 0.842 29 L CB -0.683 41.320 42.059 -0.094 0.000 1.033 29 L HN 0.322 nan 8.230 nan 0.000 0.474 30 A N 0.804 123.341 122.820 -0.470 0.000 2.553 30 A HA 0.372 4.694 4.320 0.002 0.000 0.258 30 A C 1.326 178.875 177.584 -0.057 0.000 1.069 30 A CA 0.920 52.718 52.037 -0.399 0.000 0.767 30 A CB -0.875 17.639 19.000 -0.810 0.000 0.997 30 A HN 0.587 nan 8.150 nan 0.000 0.512 31 G N 2.320 111.162 108.800 0.069 0.000 4.933 31 G HA2 -0.394 3.567 3.960 0.002 0.000 0.285 31 G HA3 -0.394 3.567 3.960 0.002 0.000 0.285 31 G C 1.003 175.955 174.900 0.087 0.000 1.596 31 G CA 1.197 46.342 45.100 0.074 0.000 1.081 31 G HN 1.974 nan 8.290 nan 0.000 0.710 32 H N 1.516 120.584 119.070 -0.004 0.000 2.506 32 H HA -0.068 4.489 4.556 0.002 0.000 0.291 32 H C 2.033 177.373 175.328 0.021 0.000 1.097 32 H CA 2.486 58.536 56.048 0.003 0.000 1.097 32 H CB -0.125 29.620 29.762 -0.028 0.000 1.308 32 H HN 0.631 nan 8.280 nan 0.000 0.561 33 V N -1.031 118.796 119.914 -0.146 0.000 3.578 33 V HA 0.265 4.387 4.120 0.002 0.000 0.290 33 V C 2.277 178.349 176.094 -0.037 0.000 1.376 33 V CA 0.570 62.779 62.300 -0.152 0.000 1.083 33 V CB -0.085 31.716 31.823 -0.037 0.000 0.911 33 V HN 0.564 nan 8.190 nan 0.000 0.433 34 A N 1.058 123.872 122.820 -0.009 0.000 1.902 34 A HA -0.158 4.163 4.320 0.002 0.000 0.217 34 A C 2.135 179.735 177.584 0.026 0.000 1.181 34 A CA 1.955 54.019 52.037 0.044 0.000 0.623 34 A CB -0.198 18.828 19.000 0.043 0.000 0.818 34 A HN 0.527 nan 8.150 nan 0.000 0.443 35 E N 0.125 120.310 120.200 -0.026 0.000 2.028 35 E HA -0.101 4.250 4.350 0.002 0.000 0.190 35 E C 1.651 178.248 176.600 -0.004 0.000 0.984 35 E CA 1.198 57.589 56.400 -0.015 0.000 0.800 35 E CB -0.526 29.158 29.700 -0.027 0.000 0.758 35 E HN 0.561 nan 8.360 nan 0.000 0.448 36 I N 0.760 121.307 120.570 -0.038 0.000 2.315 36 I HA -0.249 3.922 4.170 0.002 0.000 0.251 36 I C 2.108 178.265 176.117 0.066 0.000 1.125 36 I CA 1.125 62.450 61.300 0.042 0.000 1.392 36 I CB -0.486 37.545 38.000 0.051 0.000 1.065 36 I HN 0.058 nan 8.210 nan 0.000 0.424 37 L N 0.166 121.416 121.223 0.046 0.000 2.056 37 L HA -0.068 4.273 4.340 0.002 0.000 0.207 37 L C 2.056 178.937 176.870 0.018 0.000 1.078 37 L CA 0.967 55.828 54.840 0.034 0.000 0.749 37 L CB -0.513 41.583 42.059 0.061 0.000 0.901 37 L HN 0.230 nan 8.230 nan 0.000 0.433 38 A N 0.219 123.060 122.820 0.034 0.000 2.478 38 A HA 0.143 4.464 4.320 0.002 0.000 0.239 38 A C 0.161 177.757 177.584 0.021 0.000 1.480 38 A CA 0.592 52.646 52.037 0.029 0.000 1.308 38 A CB -0.723 18.299 19.000 0.037 0.000 0.899 38 A HN 0.285 nan 8.150 nan 0.000 0.600 39 K N -1.199 119.211 120.400 0.017 0.000 2.578 39 K HA 0.367 4.688 4.320 0.002 0.000 0.287 39 K C -0.802 175.802 176.600 0.006 0.000 1.010 39 K CA -0.680 55.615 56.287 0.012 0.000 0.889 39 K CB 1.055 33.567 32.500 0.019 0.000 1.514 39 K HN 0.026 nan 8.250 nan 0.000 0.424 40 E N 0.446 120.646 120.200 0.000 0.000 2.280 40 E HA 0.352 4.703 4.350 0.002 0.000 0.279 40 E C 0.078 176.681 176.600 0.005 0.000 1.325 40 E CA 0.299 56.697 56.400 -0.004 0.000 1.486 40 E CB -0.076 29.619 29.700 -0.010 0.000 1.466 40 E HN 0.733 nan 8.360 nan 0.000 0.473 41 G N -0.167 108.650 108.800 0.028 0.000 3.989 41 G HA2 -0.115 3.846 3.960 0.002 0.000 0.183 41 G HA3 -0.115 3.846 3.960 0.002 0.000 0.183 41 G C 1.343 176.333 174.900 0.150 0.000 0.892 41 G CA 0.142 45.284 45.100 0.070 0.000 0.914 41 G HN 0.423 nan 8.290 nan 0.000 0.347 42 G N 1.378 110.265 108.800 0.145 0.000 2.857 42 G HA2 -0.357 3.604 3.960 0.002 0.000 0.226 42 G HA3 -0.357 3.604 3.960 0.002 0.000 0.226 42 G C 1.693 176.696 174.900 0.172 0.000 1.100 42 G CA 1.822 47.049 45.100 0.211 0.000 0.744 42 G HN 0.611 nan 8.290 nan 0.000 0.642 43 R N -0.130 120.422 120.500 0.087 0.000 2.210 43 R HA 0.221 4.562 4.340 0.002 0.000 0.203 43 R C 2.216 178.557 176.300 0.068 0.000 1.010 43 R CA 0.900 57.026 56.100 0.044 0.000 1.008 43 R CB -0.049 30.182 30.300 -0.115 0.000 0.923 43 R HN 0.345 nan 8.270 nan 0.000 0.469 44 E N 0.401 120.659 120.200 0.095 0.000 2.025 44 E HA -0.125 4.227 4.350 0.002 0.000 0.198 44 E C 1.094 177.792 176.600 0.163 0.000 0.955 44 E CA 0.703 57.167 56.400 0.107 0.000 0.862 44 E CB -0.609 29.157 29.700 0.110 0.000 0.837 44 E HN 0.070 nan 8.360 nan 0.000 0.488 45 Y N 1.586 121.925 120.300 0.065 0.000 2.563 45 Y HA -0.430 4.121 4.550 0.001 0.000 0.232 45 Y C 1.731 177.677 175.900 0.076 0.000 1.408 45 Y CA 2.202 60.347 58.100 0.076 0.000 0.945 45 Y CB -1.154 37.337 38.460 0.052 0.000 0.730 45 Y HN 0.118 nan 8.280 nan 0.000 0.549 46 L N -0.299 120.758 121.223 -0.276 0.000 2.021 46 L HA -0.324 4.017 4.340 0.002 0.000 0.215 46 L C 2.638 179.404 176.870 -0.173 0.000 1.074 46 L CA 2.329 56.968 54.840 -0.335 0.000 0.760 46 L CB -0.929 41.051 42.059 -0.132 0.000 0.889 46 L HN 0.400 nan 8.230 nan 0.000 0.433 47 I N -0.326 120.227 120.570 -0.028 0.000 2.361 47 I HA -0.291 3.880 4.170 0.002 0.000 0.251 47 I C 2.505 178.608 176.117 -0.024 0.000 1.133 47 I CA 1.308 62.602 61.300 -0.010 0.000 1.413 47 I CB -0.432 37.596 38.000 0.047 0.000 1.073 47 I HN 0.293 nan 8.210 nan 0.000 0.424 48 L N 0.125 121.405 121.223 0.095 0.000 2.072 48 L HA -0.129 4.212 4.340 0.002 0.000 0.205 48 L C 2.629 179.608 176.870 0.182 0.000 1.079 48 L CA 0.787 55.796 54.840 0.281 0.000 0.752 48 L CB -0.661 41.694 42.059 0.493 0.000 0.906 48 L HN 0.001 nan 8.230 nan 0.000 0.436 49 V N -0.322 119.606 119.914 0.024 0.000 2.219 49 V HA -0.328 3.793 4.120 0.002 0.000 0.248 49 V C 2.430 178.522 176.094 -0.003 0.000 1.053 49 V CA 1.646 63.922 62.300 -0.040 0.000 1.009 49 V CB -0.587 31.070 31.823 -0.276 0.000 0.636 49 V HN 0.266 nan 8.190 nan 0.000 0.445 50 L N -1.000 120.181 121.223 -0.070 0.000 2.012 50 L HA -0.138 4.204 4.340 0.002 0.000 0.210 50 L C 2.248 179.101 176.870 -0.027 0.000 1.073 50 L CA 1.875 56.700 54.840 -0.024 0.000 0.748 50 L CB -1.083 40.923 42.059 -0.089 0.000 0.891 50 L HN 0.280 nan 8.230 nan 0.000 0.431 51 L N -2.367 118.736 121.223 -0.201 0.000 2.044 51 L HA -0.231 4.110 4.340 0.002 0.000 0.205 51 L C 2.213 178.776 176.870 -0.511 0.000 1.075 51 L CA 1.130 55.695 54.840 -0.459 0.000 0.747 51 L CB -0.271 41.281 42.059 -0.845 0.000 0.903 51 L HN 0.226 nan 8.230 nan 0.000 0.435 52 Y N -0.938 119.400 120.300 0.063 0.000 2.509 52 Y HA 0.442 4.993 4.550 0.001 0.000 0.270 52 Y C 1.136 177.065 175.900 0.047 0.000 1.103 52 Y CA 0.204 58.334 58.100 0.050 0.000 1.278 52 Y CB 0.033 38.526 38.460 0.055 0.000 1.087 52 Y HN 0.131 nan 8.280 nan 0.000 0.542 53 G N 0.493 109.393 108.800 0.167 0.000 2.440 53 G HA2 0.177 4.138 3.960 0.002 0.000 0.684 53 G HA3 0.177 4.138 3.960 0.002 0.000 0.684 53 G C -2.190 172.799 174.900 0.148 0.000 1.309 53 G CA -0.748 44.428 45.100 0.126 0.000 0.931 53 G HN 0.207 nan 8.290 nan 0.000 0.612 54 L N -0.269 121.027 121.223 0.122 0.000 2.543 54 L HA 0.789 5.130 4.340 0.002 0.000 0.265 54 L C -0.669 176.264 176.870 0.104 0.000 0.945 54 L CA -0.325 54.594 54.840 0.132 0.000 0.869 54 L CB 1.923 44.071 42.059 0.148 0.000 1.294 54 L HN 0.818 nan 8.230 nan 0.000 0.405 55 Q N 3.843 123.703 119.800 0.100 0.000 2.331 55 Q HA 0.860 5.201 4.340 0.002 0.000 0.272 55 Q C -0.675 175.377 176.000 0.086 0.000 1.062 55 Q CA -0.750 55.104 55.803 0.086 0.000 0.806 55 Q CB 2.714 31.494 28.738 0.069 0.000 1.312 55 Q HN 1.082 nan 8.270 nan 0.000 0.431 56 G N 1.431 110.285 108.800 0.090 0.000 2.335 56 G HA2 -0.069 3.892 3.960 0.002 0.000 0.592 56 G HA3 -0.069 3.892 3.960 0.002 0.000 0.592 56 G C -1.427 173.536 174.900 0.106 0.000 1.442 56 G CA -1.056 44.096 45.100 0.086 0.000 0.976 56 G HN 0.442 nan 8.290 nan 0.000 0.652 57 Q N -0.578 119.278 119.800 0.094 0.000 2.354 57 Q HA 0.704 5.045 4.340 0.002 0.000 0.244 57 Q C 0.677 176.750 176.000 0.122 0.000 0.969 57 Q CA 0.112 55.981 55.803 0.111 0.000 0.885 57 Q CB 1.348 30.129 28.738 0.073 0.000 1.241 57 Q HN 0.785 nan 8.270 nan 0.000 0.461 58 I N -2.710 117.956 120.570 0.159 0.000 3.066 58 I HA 0.445 4.616 4.170 0.002 0.000 0.307 58 I C -1.141 175.073 176.117 0.161 0.000 1.366 58 I CA -1.354 60.033 61.300 0.146 0.000 0.972 58 I CB 2.037 40.126 38.000 0.148 0.000 1.307 58 I HN 0.370 nan 8.210 nan 0.000 0.470 59 E N 1.576 121.856 120.200 0.134 0.000 2.289 59 E HA 0.380 4.731 4.350 0.002 0.000 0.278 59 E C -1.190 175.491 176.600 0.136 0.000 1.032 59 E CA -0.345 56.133 56.400 0.131 0.000 0.854 59 E CB 1.736 31.498 29.700 0.103 0.000 1.046 59 E HN 0.511 nan 8.360 nan 0.000 0.409 60 V N 7.016 127.009 119.914 0.131 0.000 2.205 60 V HA 0.180 4.301 4.120 0.002 0.000 0.263 60 V C -0.265 175.861 176.094 0.054 0.000 1.138 60 V CA -0.234 62.074 62.300 0.013 0.000 1.059 60 V CB -0.930 30.925 31.823 0.053 0.000 1.232 60 V HN 0.957 nan 8.190 nan 0.000 0.469 61 K N 3.048 123.513 120.400 0.110 0.000 2.971 61 K HA -0.269 4.052 4.320 0.002 0.000 0.265 61 K C 1.010 177.654 176.600 0.073 0.000 1.052 61 K CA 0.858 57.210 56.287 0.107 0.000 0.780 61 K CB -1.370 31.207 32.500 0.128 0.000 1.214 61 K HN 1.063 nan 8.250 nan 0.000 0.478 62 G N -0.412 108.431 108.800 0.072 0.000 3.620 62 G HA2 -0.041 3.920 3.960 0.002 0.000 0.112 62 G HA3 -0.041 3.920 3.960 0.002 0.000 0.112 62 G C -0.175 174.756 174.900 0.052 0.000 2.274 62 G CA -0.166 44.966 45.100 0.053 0.000 1.052 62 G HN 0.079 nan 8.290 nan 0.000 0.298 63 M N 1.528 121.165 119.600 0.062 0.000 2.198 63 M HA 0.510 4.991 4.480 0.002 0.000 0.315 63 M C -0.067 176.278 176.300 0.075 0.000 1.134 63 M CA 0.504 55.810 55.300 0.009 0.000 1.171 63 M CB 0.838 33.375 32.600 -0.104 0.000 1.413 63 M HN 0.169 nan 8.290 nan 0.000 0.467 64 K N 0.954 121.333 120.400 -0.035 0.000 2.316 64 K HA 0.470 4.792 4.320 0.002 0.000 0.251 64 K C -1.781 174.787 176.600 -0.052 0.000 0.934 64 K CA -0.717 55.615 56.287 0.075 0.000 0.802 64 K CB 1.760 34.280 32.500 0.034 0.000 1.171 64 K HN 0.362 nan 8.250 nan 0.000 0.426 65 Y N 0.361 120.678 120.300 0.029 0.000 2.602 65 Y HA 0.216 4.768 4.550 0.002 0.000 0.330 65 Y C 1.006 176.933 175.900 0.044 0.000 1.114 65 Y CA -1.128 56.995 58.100 0.038 0.000 1.182 65 Y CB 1.153 39.648 38.460 0.059 0.000 1.305 65 Y HN 0.656 nan 8.280 nan 0.000 0.502 66 N N -0.563 118.232 118.700 0.158 0.000 2.159 66 N HA 0.143 4.884 4.740 0.002 0.000 0.217 66 N C 0.632 176.224 175.510 0.136 0.000 1.223 66 N CA 0.382 53.502 53.050 0.116 0.000 0.896 66 N CB 0.259 38.783 38.487 0.062 0.000 1.064 66 N HN 0.857 nan 8.380 nan 0.000 0.518 67 G N 0.378 109.294 108.800 0.194 0.000 2.711 67 G HA2 0.187 4.148 3.960 0.002 0.000 0.367 67 G HA3 0.187 4.148 3.960 0.002 0.000 0.367 67 G C 0.005 174.983 174.900 0.130 0.000 1.276 67 G CA 0.711 45.922 45.100 0.186 0.000 1.193 67 G HN 0.605 nan 8.290 nan 0.000 0.704 68 V N -3.118 116.858 119.914 0.104 0.000 3.114 68 V HA 0.813 4.934 4.120 0.002 0.000 0.308 68 V C -0.469 175.641 176.094 0.027 0.000 1.168 68 V CA -1.114 61.226 62.300 0.067 0.000 1.015 68 V CB 2.218 34.072 31.823 0.052 0.000 1.050 68 V HN 0.970 nan 8.190 nan 0.000 0.433 69 M N 4.046 123.668 119.600 0.036 0.000 2.007 69 M HA 0.542 5.023 4.480 0.002 0.000 0.285 69 M C 0.135 176.460 176.300 0.043 0.000 0.893 69 M CA -0.139 55.181 55.300 0.032 0.000 0.925 69 M CB 1.156 33.799 32.600 0.072 0.000 1.568 69 M HN 1.128 nan 8.290 nan 0.000 0.414 70 S N 1.900 117.592 115.700 -0.014 0.000 2.516 70 S HA 0.033 4.504 4.470 0.002 0.000 0.276 70 S C 0.266 174.798 174.600 -0.114 0.000 1.339 70 S CA -0.049 58.093 58.200 -0.096 0.000 1.013 70 S CB -0.167 62.905 63.200 -0.213 0.000 0.820 70 S HN 0.841 nan 8.310 nan 0.000 0.512 71 S N -0.051 115.552 115.700 -0.163 0.000 2.537 71 S HA 0.470 4.941 4.470 0.002 0.000 0.275 71 S C -0.521 173.870 174.600 -0.348 0.000 1.272 71 S CA -0.843 57.287 58.200 -0.117 0.000 1.050 71 S CB -0.102 63.066 63.200 -0.053 0.000 0.961 71 S HN 0.505 nan 8.310 nan 0.000 0.496 72 F N 2.332 122.237 119.950 -0.075 0.000 2.954 72 F HA 0.418 4.946 4.527 0.002 0.000 0.300 72 F C 1.753 177.505 175.800 -0.079 0.000 1.206 72 F CA -0.368 57.589 58.000 -0.072 0.000 1.345 72 F CB -0.861 38.093 39.000 -0.075 0.000 1.206 72 F HN 0.902 nan 8.300 nan 0.000 0.537 73 A N 0.184 122.941 122.820 -0.106 0.000 1.852 73 A HA -0.336 3.986 4.320 0.002 0.000 0.217 73 A C 2.280 179.837 177.584 -0.044 0.000 1.215 73 A CA 2.166 54.157 52.037 -0.076 0.000 0.641 73 A CB -0.826 18.128 19.000 -0.076 0.000 0.838 73 A HN 0.428 nan 8.150 nan 0.000 0.450 74 Q N 0.068 119.835 119.800 -0.056 0.000 2.182 74 Q HA -0.167 4.174 4.340 0.002 0.000 0.213 74 Q C 0.628 176.627 176.000 -0.002 0.000 1.000 74 Q CA 1.469 57.254 55.803 -0.030 0.000 0.889 74 Q CB -0.983 27.731 28.738 -0.041 0.000 0.932 74 Q HN 0.654 nan 8.270 nan 0.000 0.415 75 L N 1.353 122.590 121.223 0.024 0.000 2.483 75 L HA 0.019 4.360 4.340 0.002 0.000 0.275 75 L C 0.711 177.592 176.870 0.019 0.000 1.220 75 L CA -0.526 54.335 54.840 0.035 0.000 0.833 75 L CB -0.021 42.079 42.059 0.069 0.000 1.102 75 L HN 0.020 nan 8.230 nan 0.000 0.490 76 K N 1.126 121.537 120.400 0.017 0.000 2.233 76 K HA 0.069 4.390 4.320 0.002 0.000 0.239 76 K C 0.564 177.172 176.600 0.013 0.000 1.064 76 K CA -0.215 56.080 56.287 0.012 0.000 0.884 76 K CB 0.168 32.675 32.500 0.012 0.000 1.166 76 K HN 0.417 nan 8.250 nan 0.000 0.512 77 D N 0.425 120.832 120.400 0.012 0.000 2.084 77 D HA -0.111 4.530 4.640 0.002 0.000 0.196 77 D C 1.559 177.872 176.300 0.022 0.000 0.985 77 D CA 1.372 55.381 54.000 0.014 0.000 0.826 77 D CB 0.115 40.924 40.800 0.015 0.000 0.978 77 D HN 0.533 nan 8.370 nan 0.000 0.456 78 E N 0.502 120.714 120.200 0.021 0.000 2.000 78 E HA -0.210 4.141 4.350 0.002 0.000 0.199 78 E C 2.031 178.646 176.600 0.024 0.000 1.011 78 E CA 1.067 57.482 56.400 0.024 0.000 0.836 78 E CB -0.026 29.684 29.700 0.018 0.000 0.778 78 E HN 0.293 nan 8.360 nan 0.000 0.462 79 E N 0.334 120.545 120.200 0.018 0.000 2.172 79 E HA -0.251 4.101 4.350 0.002 0.000 0.213 79 E C 1.882 178.490 176.600 0.014 0.000 1.051 79 E CA 1.261 57.671 56.400 0.017 0.000 0.860 79 E CB -0.423 29.290 29.700 0.021 0.000 0.755 79 E HN 0.394 nan 8.360 nan 0.000 0.462 80 I N 0.109 120.689 120.570 0.016 0.000 3.492 80 I HA -0.095 4.076 4.170 0.002 0.000 0.305 80 I C 1.342 177.465 176.117 0.009 0.000 1.256 80 I CA 0.226 61.528 61.300 0.004 0.000 1.244 80 I CB -0.227 37.776 38.000 0.006 0.000 1.001 80 I HN 0.083 nan 8.210 nan 0.000 0.536 81 A N -0.406 122.431 122.820 0.029 0.000 2.653 81 A HA 0.569 4.890 4.320 0.002 0.000 0.248 81 A C 1.863 179.470 177.584 0.039 0.000 1.211 81 A CA 0.518 52.611 52.037 0.093 0.000 0.991 81 A CB 0.067 19.166 19.000 0.165 0.000 1.252 81 A HN 0.280 nan 8.150 nan 0.000 0.593 82 A N 0.253 123.076 122.820 0.006 0.000 1.824 82 A HA 0.149 4.470 4.320 0.002 0.000 0.215 82 A C 2.208 179.767 177.584 -0.041 0.000 1.244 82 A CA 1.945 53.978 52.037 -0.007 0.000 0.604 82 A CB -1.400 17.599 19.000 -0.002 0.000 0.900 82 A HN 1.283 nan 8.150 nan 0.000 0.455 83 V N -0.223 119.683 119.914 -0.014 0.000 2.287 83 V HA -0.253 3.868 4.120 0.002 0.000 0.248 83 V C 2.266 178.276 176.094 -0.139 0.000 1.053 83 V CA 2.441 64.764 62.300 0.038 0.000 1.027 83 V CB -0.907 30.967 31.823 0.086 0.000 0.646 83 V HN 0.493 nan 8.190 nan 0.000 0.447 84 L N 0.487 121.587 121.223 -0.205 0.000 2.137 84 L HA -0.280 4.061 4.340 0.002 0.000 0.213 84 L C 2.559 178.901 176.870 -0.880 0.000 1.085 84 L CA 2.550 57.103 54.840 -0.478 0.000 0.760 84 L CB -0.568 41.305 42.059 -0.310 0.000 0.893 84 L HN 0.621 nan 8.230 nan 0.000 0.434 85 N N -2.492 115.956 118.700 -0.419 0.000 2.353 85 N HA -0.153 4.588 4.740 0.002 0.000 0.185 85 N C 1.703 177.110 175.510 -0.173 0.000 1.098 85 N CA -0.047 52.834 53.050 -0.282 0.000 0.872 85 N CB 0.264 38.825 38.487 0.122 0.000 0.970 85 N HN 0.310 nan 8.380 nan 0.000 0.467 86 H N 1.920 120.786 119.070 -0.341 0.000 2.306 86 H HA 0.002 4.559 4.556 0.002 0.000 0.307 86 H C 2.114 177.062 175.328 -0.632 0.000 1.061 86 H CA 1.643 57.435 56.048 -0.426 0.000 1.359 86 H CB -0.535 29.000 29.762 -0.379 0.000 1.407 86 H HN 0.293 nan 8.280 nan 0.000 0.517 87 I N -0.726 119.323 120.570 -0.868 0.000 2.335 87 I HA -0.151 4.020 4.170 0.002 0.000 0.251 87 I C 2.256 178.139 176.117 -0.389 0.000 1.129 87 I CA 1.459 62.295 61.300 -0.774 0.000 1.402 87 I CB -0.820 37.054 38.000 -0.211 0.000 1.069 87 I HN 0.306 nan 8.210 nan 0.000 0.424 88 A N 2.315 124.930 122.820 -0.342 0.000 1.852 88 A HA -0.299 4.023 4.320 0.002 0.000 0.217 88 A C 2.506 180.063 177.584 -0.045 0.000 1.215 88 A CA 3.807 55.766 52.037 -0.130 0.000 0.641 88 A CB -1.538 17.320 19.000 -0.236 0.000 0.838 88 A HN 0.702 nan 8.150 nan 0.000 0.450 89 T N -3.610 110.850 114.554 -0.157 0.000 2.953 89 T HA 0.344 4.695 4.350 0.002 0.000 0.247 89 T C 2.041 176.568 174.700 -0.288 0.000 1.029 89 T CA 1.574 63.559 62.100 -0.192 0.000 1.144 89 T CB -0.752 68.024 68.868 -0.153 0.000 0.870 89 T HN 0.878 nan 8.240 nan 0.000 0.446 90 A N 1.665 124.188 122.820 -0.495 0.000 1.944 90 A HA -0.144 4.178 4.320 0.002 0.000 0.222 90 A C 1.631 178.755 177.584 -0.767 0.000 1.237 90 A CA 1.684 53.239 52.037 -0.804 0.000 0.668 90 A CB -1.185 16.858 19.000 -1.595 0.000 0.830 90 A HN 0.844 nan 8.150 nan 0.000 0.471 91 W N -0.862 120.364 121.300 -0.123 0.000 2.159 91 W HA 0.479 5.140 4.660 0.002 0.000 0.375 91 W C 0.873 177.356 176.519 -0.060 0.000 0.794 91 W CA -0.641 56.655 57.345 -0.081 0.000 2.716 91 W CB -0.962 28.448 29.460 -0.083 0.000 1.583 91 W HN 0.727 nan 8.180 nan 0.000 0.702 92 G N 2.205 111.042 108.800 0.062 0.000 2.354 92 G HA2 -0.288 3.673 3.960 0.002 0.000 0.278 92 G HA3 -0.288 3.673 3.960 0.002 0.000 0.278 92 G C 0.269 175.190 174.900 0.035 0.000 0.953 92 G CA 0.560 45.672 45.100 0.019 0.000 1.346 92 G HN 0.379 nan 8.290 nan 0.000 0.467 93 D N 0.308 120.716 120.400 0.014 0.000 2.753 93 D HA 0.116 4.757 4.640 0.002 0.000 0.291 93 D C 2.491 178.810 176.300 0.033 0.000 1.075 93 D CA 0.494 54.527 54.000 0.056 0.000 0.946 93 D CB -0.231 40.633 40.800 0.107 0.000 1.376 93 D HN 0.571 nan 8.370 nan 0.000 0.482 94 A N 1.848 124.596 122.820 -0.119 0.000 2.070 94 A HA -0.168 4.153 4.320 0.002 0.000 0.220 94 A C 1.617 178.974 177.584 -0.378 0.000 1.159 94 A CA 1.059 52.722 52.037 -0.624 0.000 0.656 94 A CB -0.609 17.330 19.000 -1.769 0.000 0.800 94 A HN 0.239 nan 8.150 nan 0.000 0.453 95 K N -0.511 119.766 120.400 -0.206 0.000 3.277 95 K HA 0.295 4.617 4.320 0.002 0.000 0.280 95 K C 0.294 176.865 176.600 -0.049 0.000 1.182 95 K CA 0.312 56.526 56.287 -0.121 0.000 1.219 95 K CB 0.001 32.447 32.500 -0.089 0.000 1.373 95 K HN 0.363 nan 8.250 nan 0.000 0.392 96 K N -0.681 119.704 120.400 -0.025 0.000 3.035 96 K HA 0.077 4.398 4.320 0.002 0.000 0.186 96 K C -0.577 176.060 176.600 0.063 0.000 1.903 96 K CA -0.177 56.124 56.287 0.024 0.000 1.445 96 K CB 0.682 33.206 32.500 0.039 0.000 2.187 96 K HN -0.008 nan 8.250 nan 0.000 0.619 97 V N 3.978 123.971 119.914 0.131 0.000 2.508 97 V HA 0.119 4.240 4.120 0.002 0.000 0.281 97 V C 0.116 176.354 176.094 0.240 0.000 1.041 97 V CA -0.103 62.339 62.300 0.236 0.000 1.016 97 V CB 1.003 33.104 31.823 0.464 0.000 0.984 97 V HN 0.140 nan 8.190 nan 0.000 0.478 98 K N 3.402 123.892 120.400 0.151 0.000 2.185 98 K HA 0.481 4.802 4.320 0.002 0.000 0.271 98 K C 1.128 177.787 176.600 0.099 0.000 1.013 98 K CA 0.464 56.816 56.287 0.110 0.000 0.943 98 K CB 0.852 33.387 32.500 0.059 0.000 0.998 98 K HN 0.960 nan 8.250 nan 0.000 0.468 99 G N 3.388 112.236 108.800 0.081 0.000 2.269 99 G HA2 -0.316 3.646 3.960 0.002 0.000 0.277 99 G HA3 -0.316 3.646 3.960 0.002 0.000 0.277 99 G C -0.043 174.898 174.900 0.068 0.000 1.008 99 G CA 0.422 45.552 45.100 0.051 0.000 0.774 99 G HN 0.654 nan 8.290 nan 0.000 0.511 100 F N 1.219 121.150 119.950 -0.032 0.000 2.578 100 F HA 0.435 4.964 4.527 0.002 0.000 0.381 100 F C 0.742 176.507 175.800 -0.058 0.000 1.069 100 F CA -0.063 57.914 58.000 -0.039 0.000 1.231 100 F CB 0.453 39.450 39.000 -0.006 0.000 1.086 100 F HN 0.004 nan 8.300 nan 0.000 0.564 101 K N 7.008 127.359 120.400 -0.082 0.000 2.378 101 K HA 0.535 4.856 4.320 0.002 0.000 0.244 101 K C -2.805 173.741 176.600 -0.089 0.000 1.039 101 K CA -2.052 54.222 56.287 -0.021 0.000 0.863 101 K CB 0.935 33.332 32.500 -0.172 0.000 1.326 101 K HN 0.297 nan 8.250 nan 0.000 0.460 102 P HA 0.303 nan 4.420 nan 0.000 0.281 102 P C -0.570 176.671 177.300 -0.097 0.000 1.249 102 P CA -0.470 62.704 63.100 0.124 0.000 0.810 102 P CB 0.332 32.107 31.700 0.126 0.000 1.008 103 F N 0.827 120.778 119.950 0.002 0.000 2.685 103 F HA 0.038 4.566 4.527 0.001 0.000 0.349 103 F C 1.455 177.245 175.800 -0.016 0.000 1.294 103 F CA 0.157 58.141 58.000 -0.026 0.000 1.201 103 F CB -1.539 37.444 39.000 -0.028 0.000 1.615 103 F HN 0.220 nan 8.300 nan 0.000 0.674 104 T N -0.472 114.065 114.554 -0.027 0.000 2.476 104 T HA -0.052 4.299 4.350 0.002 0.000 0.236 104 T C 1.441 176.155 174.700 0.024 0.000 1.100 104 T CA 0.016 62.111 62.100 -0.009 0.000 1.485 104 T CB 0.215 69.053 68.868 -0.049 0.000 1.093 104 T HN 0.662 nan 8.240 nan 0.000 0.495 105 A N 3.005 125.852 122.820 0.046 0.000 2.322 105 A HA -0.204 4.118 4.320 0.002 0.000 0.218 105 A C 2.075 179.676 177.584 0.028 0.000 1.201 105 A CA 1.920 53.984 52.037 0.045 0.000 0.685 105 A CB -0.577 18.444 19.000 0.036 0.000 0.785 105 A HN 0.955 nan 8.150 nan 0.000 0.500 106 E N -1.440 118.769 120.200 0.015 0.000 2.132 106 E HA -0.047 4.304 4.350 0.002 0.000 0.193 106 E C 1.701 178.304 176.600 0.004 0.000 0.951 106 E CA 0.349 56.753 56.400 0.007 0.000 0.843 106 E CB -0.186 29.513 29.700 -0.001 0.000 0.807 106 E HN 0.713 nan 8.360 nan 0.000 0.467 107 E N 0.740 120.933 120.200 -0.012 0.000 2.370 107 E HA -0.241 4.110 4.350 0.002 0.000 0.205 107 E C 1.682 178.286 176.600 0.005 0.000 1.037 107 E CA 0.708 57.091 56.400 -0.028 0.000 0.845 107 E CB 0.114 29.764 29.700 -0.083 0.000 0.753 107 E HN 0.039 nan 8.360 nan 0.000 0.507 108 V N -0.050 119.877 119.914 0.022 0.000 2.326 108 V HA -0.143 3.978 4.120 0.002 0.000 0.237 108 V C 2.068 178.180 176.094 0.030 0.000 1.044 108 V CA 1.302 63.620 62.300 0.030 0.000 1.035 108 V CB -0.171 31.668 31.823 0.027 0.000 0.675 108 V HN 0.095 nan 8.190 nan 0.000 0.470 109 K N -0.126 120.289 120.400 0.024 0.000 2.218 109 K HA -0.272 4.049 4.320 0.002 0.000 0.205 109 K C 2.178 178.800 176.600 0.036 0.000 1.046 109 K CA 1.606 57.910 56.287 0.028 0.000 0.933 109 K CB -0.126 32.387 32.500 0.021 0.000 0.728 109 K HN 0.279 nan 8.250 nan 0.000 0.454 110 K N 0.421 120.840 120.400 0.030 0.000 1.991 110 K HA -0.149 4.173 4.320 0.002 0.000 0.212 110 K C 1.534 178.165 176.600 0.052 0.000 1.049 110 K CA 1.400 57.705 56.287 0.030 0.000 0.932 110 K CB 0.009 32.518 32.500 0.015 0.000 0.717 110 K HN 0.049 nan 8.250 nan 0.000 0.441 111 L N 0.844 122.108 121.223 0.069 0.000 2.592 111 L HA 0.105 4.446 4.340 0.002 0.000 0.227 111 L C 0.149 177.131 176.870 0.187 0.000 1.127 111 L CA 0.140 55.051 54.840 0.118 0.000 0.884 111 L CB 0.206 42.344 42.059 0.132 0.000 1.065 111 L HN -0.040 nan 8.230 nan 0.000 0.457 112 R N 0.394 120.975 120.500 0.135 0.000 2.309 112 R HA 0.445 4.786 4.340 0.002 0.000 0.331 112 R C 0.490 176.895 176.300 0.174 0.000 1.116 112 R CA 0.621 56.817 56.100 0.160 0.000 0.970 112 R CB 0.490 30.832 30.300 0.069 0.000 1.024 112 R HN 0.256 nan 8.270 nan 0.000 0.472 113 A N 2.120 125.092 122.820 0.253 0.000 3.507 113 A HA -0.072 4.249 4.320 0.002 0.000 0.159 113 A C 1.023 178.634 177.584 0.045 0.000 1.313 113 A CA -0.463 51.650 52.037 0.126 0.000 1.300 113 A CB -0.209 18.837 19.000 0.077 0.000 1.020 113 A HN 0.446 nan 8.150 nan 0.000 0.470 114 K N 0.791 121.181 120.400 -0.017 0.000 2.229 114 K HA -0.295 4.026 4.320 0.002 0.000 0.211 114 K C 0.228 176.653 176.600 -0.292 0.000 1.044 114 K CA 1.953 58.132 56.287 -0.181 0.000 0.935 114 K CB -0.630 31.711 32.500 -0.265 0.000 0.732 114 K HN 0.726 nan 8.250 nan 0.000 0.478 115 K N -0.030 120.159 120.400 -0.351 0.000 3.088 115 K HA -0.191 4.130 4.320 0.002 0.000 0.273 115 K C 0.651 177.005 176.600 -0.410 0.000 1.111 115 K CA 0.500 56.650 56.287 -0.229 0.000 0.803 115 K CB -1.793 30.667 32.500 -0.066 0.000 1.226 115 K HN 0.168 nan 8.250 nan 0.000 0.485 116 L N -0.060 120.643 121.223 -0.866 0.000 2.148 116 L HA 0.003 4.344 4.340 0.002 0.000 0.167 116 L C 1.258 178.023 176.870 -0.174 0.000 0.879 116 L CA 1.313 55.869 54.840 -0.473 0.000 1.032 116 L CB -0.392 41.398 42.059 -0.447 0.000 1.250 116 L HN 0.478 nan 8.230 nan 0.000 0.497 117 T N -6.199 108.327 114.554 -0.047 0.000 2.827 117 T HA 0.250 4.601 4.350 0.002 0.000 0.328 117 T C -2.462 172.285 174.700 0.079 0.000 1.598 117 T CA -1.196 60.931 62.100 0.044 0.000 1.043 117 T CB 1.510 70.388 68.868 0.017 0.000 1.447 117 T HN 0.143 nan 8.240 nan 0.000 0.491 118 P HA -0.285 nan 4.420 nan 0.000 0.218 118 P C 1.500 178.854 177.300 0.090 0.000 1.132 118 P CA 1.931 65.090 63.100 0.097 0.000 0.968 118 P CB -0.015 31.729 31.700 0.074 0.000 0.783 119 Q N -1.021 118.816 119.800 0.062 0.000 2.050 119 Q HA -0.198 4.144 4.340 0.002 0.000 0.202 119 Q C 2.395 178.421 176.000 0.043 0.000 0.980 119 Q CA 1.571 57.404 55.803 0.050 0.000 0.840 119 Q CB -0.853 27.906 28.738 0.034 0.000 0.898 119 Q HN 0.376 nan 8.270 nan 0.000 0.424 120 Q N -0.096 119.723 119.800 0.031 0.000 1.978 120 Q HA -0.206 4.135 4.340 0.002 0.000 0.211 120 Q C 2.164 178.185 176.000 0.035 0.000 1.013 120 Q CA 2.136 57.946 55.803 0.013 0.000 0.869 120 Q CB -0.496 28.233 28.738 -0.015 0.000 0.953 120 Q HN 0.316 nan 8.270 nan 0.000 0.415 121 V N 1.347 121.315 119.914 0.090 0.000 2.720 121 V HA -0.226 3.896 4.120 0.002 0.000 0.256 121 V C 2.243 178.421 176.094 0.139 0.000 1.082 121 V CA 1.162 63.560 62.300 0.164 0.000 1.101 121 V CB -0.675 31.326 31.823 0.296 0.000 0.693 121 V HN 0.290 nan 8.190 nan 0.000 0.479 122 L N 1.096 122.385 121.223 0.109 0.000 2.131 122 L HA -0.073 4.269 4.340 0.002 0.000 0.210 122 L C 2.360 179.245 176.870 0.024 0.000 1.092 122 L CA 2.149 57.042 54.840 0.088 0.000 0.759 122 L CB -1.067 41.035 42.059 0.072 0.000 0.903 122 L HN 0.228 nan 8.230 nan 0.000 0.435 123 A N -0.733 122.090 122.820 0.006 0.000 1.821 123 A HA -0.160 4.162 4.320 0.002 0.000 0.215 123 A C 1.998 179.529 177.584 -0.089 0.000 1.214 123 A CA 1.370 53.389 52.037 -0.030 0.000 0.608 123 A CB -0.834 18.152 19.000 -0.023 0.000 0.862 123 A HN 0.468 nan 8.150 nan 0.000 0.448 124 E N -0.352 119.790 120.200 -0.096 0.000 2.352 124 E HA -0.254 4.097 4.350 0.002 0.000 0.203 124 E C 1.988 178.337 176.600 -0.417 0.000 1.024 124 E CA 1.022 57.310 56.400 -0.187 0.000 0.842 124 E CB -0.341 29.292 29.700 -0.112 0.000 0.753 124 E HN 0.561 nan 8.360 nan 0.000 0.508 125 R N 1.294 121.547 120.500 -0.411 0.000 2.070 125 R HA -0.100 4.241 4.340 0.002 0.000 0.227 125 R C 2.001 178.134 176.300 -0.278 0.000 1.147 125 R CA 1.312 57.085 56.100 -0.546 0.000 0.924 125 R CB -0.053 30.130 30.300 -0.196 0.000 0.827 125 R HN 0.021 nan 8.270 nan 0.000 0.431 126 K N 0.635 120.954 120.400 -0.136 0.000 2.281 126 K HA -0.164 4.158 4.320 0.002 0.000 0.203 126 K C 2.077 178.632 176.600 -0.076 0.000 1.046 126 K CA 1.097 57.342 56.287 -0.070 0.000 0.938 126 K CB -0.015 32.466 32.500 -0.031 0.000 0.737 126 K HN 0.207 nan 8.250 nan 0.000 0.458 127 K N 1.242 121.578 120.400 -0.105 0.000 1.969 127 K HA -0.087 4.234 4.320 0.002 0.000 0.220 127 K C 1.907 178.457 176.600 -0.084 0.000 1.040 127 K CA 1.073 57.310 56.287 -0.084 0.000 0.981 127 K CB -0.330 32.114 32.500 -0.093 0.000 0.746 127 K HN -0.067 nan 8.250 nan 0.000 0.444 128 L N -0.389 120.764 121.223 -0.115 0.000 2.325 128 L HA -0.313 4.029 4.340 0.002 0.000 0.221 128 L C 1.002 177.842 176.870 -0.050 0.000 1.091 128 L CA 1.659 56.447 54.840 -0.086 0.000 0.813 128 L CB -0.596 41.388 42.059 -0.126 0.000 0.893 128 L HN 0.816 nan 8.230 nan 0.000 0.446 129 G N -1.194 107.576 108.800 -0.050 0.000 2.629 129 G HA2 -0.065 3.896 3.960 0.002 0.000 0.154 129 G HA3 -0.065 3.896 3.960 0.002 0.000 0.154 129 G C -0.519 174.379 174.900 -0.003 0.000 1.077 129 G CA -0.297 44.790 45.100 -0.022 0.000 0.831 129 G HN 0.180 nan 8.290 nan 0.000 0.495 130 L N -0.935 120.288 121.223 -0.001 0.000 2.303 130 L HA 0.985 5.327 4.340 0.002 0.000 0.256 130 L C 0.407 177.301 176.870 0.041 0.000 1.034 130 L CA -1.158 53.700 54.840 0.029 0.000 0.832 130 L CB 2.189 44.279 42.059 0.052 0.000 1.403 130 L HN 0.314 nan 8.230 nan 0.000 0.419 131 K N 0.000 120.436 120.400 0.060 0.000 2.780 131 K HA 0.000 4.321 4.320 0.002 0.000 0.191 131 K CA 0.000 56.325 56.287 0.064 0.000 0.838 131 K CB 0.000 32.532 32.500 0.053 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543