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 1y5e_1_B DATA FIRST_RESID 9 DATA SEQUENCE QAPKEVRCKI VTISDTRTEE TDKSGQLLHE LLKEAGHKVT SYEIVKDDKE DATA SEQUENCE SIQQAVLAGY HKEDVDVVLT NGGTGITKRD VTIEAVSALL DKEIVGFGEL DATA SEQUENCE FRXISYLEDI GSSAXLSRAI GGTIGRKVVF SXPGSSGAVR LAXNKLILPE DATA SEQUENCE LGHITFELHR 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 9 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 9 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 10 A N 1.211 124.028 122.820 -0.005 0.000 2.599 10 A HA 0.630 4.951 4.320 0.000 0.000 0.294 10 A C -2.881 174.699 177.584 -0.007 0.000 1.055 10 A CA -1.036 50.997 52.037 -0.007 0.000 0.683 10 A CB 0.344 19.342 19.000 -0.003 0.000 1.278 10 A HN -0.065 nan 8.150 nan 0.000 0.412 11 P HA 0.146 nan 4.420 nan 0.000 0.260 11 P C -0.329 176.971 177.300 -0.001 0.000 1.207 11 P CA 0.201 63.288 63.100 -0.021 0.000 0.780 11 P CB 0.341 32.010 31.700 -0.052 0.000 0.789 12 K N 3.165 123.585 120.400 0.035 0.000 2.489 12 K HA -0.043 4.277 4.320 0.000 0.000 0.278 12 K C 0.111 176.781 176.600 0.117 0.000 1.000 12 K CA 0.056 56.390 56.287 0.079 0.000 1.012 12 K CB 0.422 32.990 32.500 0.113 0.000 0.903 12 K HN 0.447 nan 8.250 nan 0.000 0.485 13 E N 4.271 124.538 120.200 0.111 0.000 2.081 13 E HA 0.134 4.484 4.350 0.000 0.000 0.281 13 E C -1.138 175.584 176.600 0.203 0.000 0.986 13 E CA -0.718 55.773 56.400 0.151 0.000 0.796 13 E CB 1.023 30.768 29.700 0.075 0.000 1.085 13 E HN 0.305 nan 8.360 nan 0.000 0.398 14 V N 5.400 125.525 119.914 0.352 0.000 2.509 14 V HA 0.315 4.435 4.120 0.000 0.000 0.284 14 V C 0.261 176.404 176.094 0.081 0.000 1.047 14 V CA -0.471 61.899 62.300 0.116 0.000 0.952 14 V CB 1.321 33.054 31.823 -0.151 0.000 0.988 14 V HN 0.667 nan 8.190 nan 0.000 0.469 15 R N 3.067 123.594 120.500 0.044 0.000 2.294 15 R HA 0.647 4.987 4.340 0.000 0.000 0.319 15 R C -1.098 175.204 176.300 0.004 0.000 0.984 15 R CA -0.313 55.803 56.100 0.027 0.000 0.861 15 R CB 1.113 31.425 30.300 0.020 0.000 1.104 15 R HN 0.715 nan 8.270 nan 0.000 0.451 16 C N 1.705 121.002 119.300 -0.005 0.000 2.707 16 C HA 0.504 4.964 4.460 0.000 0.000 0.313 16 C C -0.299 174.687 174.990 -0.008 0.000 1.209 16 C CA -1.020 57.992 59.018 -0.010 0.000 1.635 16 C CB 1.752 29.481 27.740 -0.018 0.000 2.206 16 C HN 0.767 nan 8.230 nan 0.000 0.485 17 K N 1.556 121.961 120.400 0.009 0.000 2.206 17 K HA 0.730 5.050 4.320 0.000 0.000 0.264 17 K C -1.345 175.284 176.600 0.049 0.000 0.967 17 K CA -0.306 55.998 56.287 0.028 0.000 0.844 17 K CB 0.674 33.191 32.500 0.028 0.000 1.099 17 K HN 0.710 nan 8.250 nan 0.000 0.441 18 I N 4.432 125.060 120.570 0.097 0.000 2.354 18 I HA 0.251 4.421 4.170 0.000 0.000 0.292 18 I C -0.817 175.410 176.117 0.184 0.000 0.989 18 I CA -1.129 60.259 61.300 0.147 0.000 1.188 18 I CB 1.910 40.016 38.000 0.176 0.000 1.342 18 I HN 0.295 nan 8.210 nan 0.000 0.457 19 V N 5.074 125.058 119.914 0.117 0.000 2.444 19 V HA 0.335 4.455 4.120 0.000 0.000 0.294 19 V C -0.077 176.064 176.094 0.078 0.000 1.022 19 V CA -0.447 61.892 62.300 0.064 0.000 0.850 19 V CB 1.871 33.712 31.823 0.030 0.000 0.992 19 V HN 0.698 nan 8.190 nan 0.000 0.426 20 T N 6.508 121.103 114.554 0.068 0.000 2.756 20 T HA 0.581 4.931 4.350 0.000 0.000 0.290 20 T C -0.080 174.638 174.700 0.030 0.000 0.985 20 T CA -0.064 62.083 62.100 0.078 0.000 0.955 20 T CB 0.576 69.524 68.868 0.133 0.000 0.930 20 T HN 0.399 nan 8.240 nan 0.000 0.451 21 I N 3.473 124.061 120.570 0.031 0.000 2.291 21 I HA 0.492 4.662 4.170 0.000 0.000 0.290 21 I C 0.405 176.534 176.117 0.021 0.000 1.050 21 I CA -0.094 61.217 61.300 0.018 0.000 1.245 21 I CB 0.753 38.764 38.000 0.018 0.000 1.405 21 I HN 0.510 nan 8.210 nan 0.000 0.478 22 S N 3.916 119.624 115.700 0.014 0.000 2.556 22 S HA 0.244 4.714 4.470 0.000 0.000 0.280 22 S C -0.342 174.263 174.600 0.009 0.000 1.141 22 S CA -0.698 57.511 58.200 0.016 0.000 0.883 22 S CB 1.486 64.702 63.200 0.026 0.000 1.103 22 S HN 0.574 nan 8.310 nan 0.000 0.453 23 D N 1.990 122.397 120.400 0.010 0.000 2.350 23 D HA 0.105 4.745 4.640 0.000 0.000 0.213 23 D C 1.695 178.000 176.300 0.009 0.000 1.031 23 D CA 1.352 55.356 54.000 0.007 0.000 0.861 23 D CB 0.467 41.271 40.800 0.007 0.000 0.926 23 D HN 0.711 nan 8.370 nan 0.000 0.520 24 T N -2.965 111.597 114.554 0.014 0.000 2.964 24 T HA 0.162 4.512 4.350 0.000 0.000 0.249 24 T C 1.109 175.821 174.700 0.021 0.000 1.000 24 T CA -0.414 61.695 62.100 0.016 0.000 0.992 24 T CB 0.876 69.754 68.868 0.017 0.000 1.087 24 T HN -0.225 nan 8.240 nan 0.000 0.489 25 R N 3.257 123.773 120.500 0.026 0.000 2.694 25 R HA 0.486 4.827 4.340 0.000 0.000 0.268 25 R C 0.643 176.964 176.300 0.036 0.000 1.061 25 R CA 0.436 56.558 56.100 0.037 0.000 1.133 25 R CB 0.390 30.720 30.300 0.051 0.000 1.020 25 R HN 0.691 nan 8.270 nan 0.000 0.475 26 T N -3.314 111.269 114.554 0.048 0.000 2.864 26 T HA 0.406 4.756 4.350 0.000 0.000 0.289 26 T C 1.266 176.016 174.700 0.084 0.000 1.082 26 T CA -0.190 61.940 62.100 0.049 0.000 1.009 26 T CB 1.310 70.201 68.868 0.038 0.000 1.234 26 T HN 0.457 nan 8.240 nan 0.000 0.526 27 E N 0.229 120.487 120.200 0.097 0.000 2.160 27 E HA -0.148 4.202 4.350 0.000 0.000 0.195 27 E C 1.654 178.316 176.600 0.102 0.000 0.991 27 E CA 2.003 58.492 56.400 0.149 0.000 0.810 27 E CB -1.143 28.645 29.700 0.148 0.000 0.742 27 E HN 0.894 nan 8.360 nan 0.000 0.466 28 E N -0.257 119.984 120.200 0.069 0.000 2.274 28 E HA -0.023 4.327 4.350 0.000 0.000 0.194 28 E C 2.166 178.792 176.600 0.044 0.000 0.996 28 E CA 1.499 57.928 56.400 0.048 0.000 0.840 28 E CB 0.281 30.003 29.700 0.036 0.000 0.772 28 E HN 0.699 nan 8.360 nan 0.000 0.491 29 T N -2.626 111.959 114.554 0.051 0.000 3.044 29 T HA 0.054 4.404 4.350 0.000 0.000 0.260 29 T C 0.554 175.287 174.700 0.055 0.000 1.019 29 T CA -0.345 61.782 62.100 0.045 0.000 0.921 29 T CB 0.099 68.990 68.868 0.038 0.000 1.053 29 T HN -0.172 nan 8.240 nan 0.000 0.533 30 D N 2.154 122.601 120.400 0.078 0.000 2.545 30 D HA 0.172 4.812 4.640 0.000 0.000 0.227 30 D C 1.225 177.566 176.300 0.068 0.000 1.150 30 D CA -0.055 54.003 54.000 0.096 0.000 1.046 30 D CB 0.418 41.324 40.800 0.177 0.000 1.098 30 D HN 0.356 nan 8.370 nan 0.000 0.502 31 K N 0.423 120.853 120.400 0.050 0.000 2.057 31 K HA -0.129 4.191 4.320 0.000 0.000 0.207 31 K C 1.720 178.342 176.600 0.036 0.000 1.049 31 K CA 1.072 57.380 56.287 0.035 0.000 0.931 31 K CB 0.229 32.748 32.500 0.032 0.000 0.714 31 K HN 0.151 nan 8.250 nan 0.000 0.440 32 S N -0.248 115.482 115.700 0.050 0.000 2.383 32 S HA -0.073 4.397 4.470 0.000 0.000 0.227 32 S C 1.896 176.529 174.600 0.054 0.000 1.026 32 S CA 1.162 59.393 58.200 0.053 0.000 0.981 32 S CB -0.263 62.973 63.200 0.060 0.000 0.818 32 S HN 0.609 nan 8.310 nan 0.000 0.472 33 G N 1.013 109.857 108.800 0.072 0.000 2.408 33 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 33 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 33 G C 1.329 176.203 174.900 -0.044 0.000 1.150 33 G CA 0.454 45.589 45.100 0.058 0.000 0.776 33 G HN 0.465 nan 8.290 nan 0.000 0.542 34 Q N -0.714 119.065 119.800 -0.034 0.000 2.079 34 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 34 Q C 2.459 178.457 176.000 -0.003 0.000 0.974 34 Q CA 0.985 56.763 55.803 -0.042 0.000 0.840 34 Q CB -0.244 28.475 28.738 -0.031 0.000 0.898 34 Q HN 0.416 nan 8.270 nan 0.000 0.430 35 L N 0.641 121.871 121.223 0.011 0.000 2.046 35 L HA -0.165 4.175 4.340 0.000 0.000 0.208 35 L C 1.898 178.790 176.870 0.037 0.000 1.077 35 L CA 1.573 56.425 54.840 0.020 0.000 0.747 35 L CB -0.425 41.650 42.059 0.026 0.000 0.896 35 L HN 0.206 nan 8.230 nan 0.000 0.432 36 L N -1.190 120.058 121.223 0.042 0.000 2.042 36 L HA -0.295 4.045 4.340 0.000 0.000 0.210 36 L C 2.589 179.509 176.870 0.084 0.000 1.076 36 L CA 1.816 56.685 54.840 0.049 0.000 0.749 36 L CB -0.687 41.396 42.059 0.039 0.000 0.893 36 L HN 0.500 nan 8.230 nan 0.000 0.432 37 H N -0.172 118.866 119.070 -0.055 0.000 2.357 37 H HA -0.156 4.400 4.556 0.000 0.000 0.301 37 H C 2.173 177.482 175.328 -0.032 0.000 1.082 37 H CA 1.504 57.517 56.048 -0.059 0.000 1.342 37 H CB 0.355 30.044 29.762 -0.122 0.000 1.389 37 H HN 0.377 nan 8.280 nan 0.000 0.511 38 E N 0.532 120.770 120.200 0.063 0.000 2.051 38 E HA -0.167 4.184 4.350 0.000 0.000 0.192 38 E C 2.445 179.062 176.600 0.028 0.000 0.991 38 E CA 1.022 57.414 56.400 -0.013 0.000 0.799 38 E CB 0.030 29.708 29.700 -0.037 0.000 0.748 38 E HN 0.503 nan 8.360 nan 0.000 0.449 39 L N 0.766 122.016 121.223 0.046 0.000 2.046 39 L HA -0.212 4.128 4.340 0.000 0.000 0.208 39 L C 2.543 179.459 176.870 0.076 0.000 1.077 39 L CA 0.962 55.830 54.840 0.048 0.000 0.747 39 L CB -0.407 41.679 42.059 0.045 0.000 0.896 39 L HN 0.161 nan 8.230 nan 0.000 0.432 40 L N -0.241 121.049 121.223 0.111 0.000 2.027 40 L HA -0.236 4.104 4.340 0.000 0.000 0.206 40 L C 2.751 179.701 176.870 0.133 0.000 1.074 40 L CA 1.366 56.306 54.840 0.166 0.000 0.745 40 L CB -0.501 41.649 42.059 0.152 0.000 0.898 40 L HN 0.252 nan 8.230 nan 0.000 0.433 41 K N 0.333 120.810 120.400 0.128 0.000 2.032 41 K HA -0.283 4.037 4.320 0.000 0.000 0.209 41 K C 2.084 178.687 176.600 0.005 0.000 1.048 41 K CA 1.959 58.292 56.287 0.076 0.000 0.927 41 K CB -0.013 32.520 32.500 0.054 0.000 0.712 41 K HN 0.056 nan 8.250 nan 0.000 0.441 42 E N 0.381 120.581 120.200 -0.001 0.000 2.153 42 E HA -0.098 4.252 4.350 0.000 0.000 0.194 42 E C 1.343 177.913 176.600 -0.049 0.000 0.988 42 E CA 1.402 57.788 56.400 -0.023 0.000 0.811 42 E CB -0.149 29.543 29.700 -0.014 0.000 0.746 42 E HN 0.416 nan 8.360 nan 0.000 0.466 43 A N -0.828 121.959 122.820 -0.055 0.000 2.238 43 A HA 0.357 4.677 4.320 0.000 0.000 0.208 43 A C 1.696 179.064 177.584 -0.361 0.000 1.177 43 A CA 0.902 52.858 52.037 -0.135 0.000 0.804 43 A CB -0.567 18.422 19.000 -0.017 0.000 0.823 43 A HN 0.472 nan 8.150 nan 0.000 0.482 44 G N -1.471 107.166 108.800 -0.272 0.000 2.141 44 G HA2 -0.192 3.768 3.960 0.000 0.000 0.231 44 G HA3 -0.192 3.768 3.960 0.000 0.000 0.231 44 G C 0.115 174.821 174.900 -0.323 0.000 0.984 44 G CA 0.282 45.212 45.100 -0.283 0.000 0.660 44 G HN 0.650 nan 8.290 nan 0.000 0.525 45 H N -0.253 118.827 119.070 0.016 0.000 2.530 45 H HA 0.743 5.299 4.556 0.000 0.000 0.342 45 H C 0.211 175.555 175.328 0.027 0.000 1.312 45 H CA 0.011 56.070 56.048 0.018 0.000 1.376 45 H CB 1.425 31.195 29.762 0.014 0.000 1.692 45 H HN 0.321 nan 8.280 nan 0.000 0.622 46 K N 0.507 121.006 120.400 0.164 0.000 2.464 46 K HA 0.409 4.729 4.320 0.000 0.000 0.253 46 K C -1.592 175.019 176.600 0.017 0.000 0.933 46 K CA -0.643 55.693 56.287 0.081 0.000 0.801 46 K CB 1.985 34.522 32.500 0.061 0.000 1.271 46 K HN 0.222 nan 8.250 nan 0.000 0.430 47 V N 3.480 123.353 119.914 -0.068 0.000 2.350 47 V HA 0.173 4.293 4.120 0.000 0.000 0.276 47 V C 0.903 176.941 176.094 -0.093 0.000 1.028 47 V CA -0.293 61.908 62.300 -0.166 0.000 0.860 47 V CB 1.028 32.542 31.823 -0.516 0.000 0.990 47 V HN 1.049 nan 8.190 nan 0.000 0.453 48 T N -0.231 114.299 114.554 -0.040 0.000 3.054 48 T HA 0.254 4.604 4.350 0.000 0.000 0.255 48 T C 0.521 175.225 174.700 0.006 0.000 1.035 48 T CA 0.151 62.244 62.100 -0.010 0.000 0.941 48 T CB 0.416 69.283 68.868 -0.002 0.000 1.026 48 T HN 0.545 nan 8.240 nan 0.000 0.533 49 S N 0.035 115.744 115.700 0.014 0.000 2.535 49 S HA 0.602 5.072 4.470 0.000 0.000 0.272 49 S C -2.408 172.262 174.600 0.117 0.000 1.149 49 S CA -0.755 57.475 58.200 0.049 0.000 0.888 49 S CB 1.730 64.948 63.200 0.030 0.000 1.110 49 S HN 0.432 nan 8.310 nan 0.000 0.463 50 Y N 3.374 123.657 120.300 -0.029 0.000 2.482 50 Y HA 0.628 5.178 4.550 0.000 0.000 0.334 50 Y C -1.499 174.399 175.900 -0.003 0.000 1.091 50 Y CA -0.543 57.544 58.100 -0.023 0.000 1.027 50 Y CB 1.294 39.736 38.460 -0.031 0.000 1.306 50 Y HN 0.881 nan 8.280 nan 0.000 0.446 51 E N 5.837 125.656 120.200 -0.635 0.000 2.388 51 E HA 0.522 4.872 4.350 0.000 0.000 0.280 51 E C -2.066 174.228 176.600 -0.509 0.000 1.019 51 E CA -0.949 55.079 56.400 -0.620 0.000 0.806 51 E CB 2.158 31.707 29.700 -0.252 0.000 1.246 51 E HN 0.592 nan 8.360 nan 0.000 0.443 52 I N 2.619 122.952 120.570 -0.396 0.000 2.312 52 I HA 0.343 4.513 4.170 0.000 0.000 0.290 52 I C -0.081 175.968 176.117 -0.114 0.000 1.008 52 I CA -1.107 60.080 61.300 -0.190 0.000 1.226 52 I CB 1.523 39.448 38.000 -0.125 0.000 1.371 52 I HN 0.498 nan 8.210 nan 0.000 0.468 53 V N 3.782 123.656 119.914 -0.068 0.000 2.769 53 V HA 0.585 4.705 4.120 0.000 0.000 0.312 53 V C 0.043 176.123 176.094 -0.023 0.000 1.058 53 V CA -1.074 61.200 62.300 -0.044 0.000 0.952 53 V CB 1.642 33.445 31.823 -0.034 0.000 1.019 53 V HN 0.460 nan 8.190 nan 0.000 0.445 54 K N 1.731 122.120 120.400 -0.018 0.000 2.380 54 K HA 0.117 4.437 4.320 0.000 0.000 0.267 54 K C -0.237 176.361 176.600 -0.004 0.000 0.990 54 K CA 0.263 56.545 56.287 -0.009 0.000 0.946 54 K CB 0.316 32.811 32.500 -0.008 0.000 0.937 54 K HN 0.992 nan 8.250 nan 0.000 0.491 55 D N 2.262 122.662 120.400 0.001 0.000 2.558 55 D HA 0.077 4.717 4.640 0.000 0.000 0.221 55 D C -1.051 175.251 176.300 0.003 0.000 1.143 55 D CA -0.216 53.786 54.000 0.004 0.000 1.010 55 D CB -0.436 40.369 40.800 0.008 0.000 1.068 55 D HN 0.442 nan 8.370 nan 0.000 0.511 56 D N -0.734 119.667 120.400 0.002 0.000 2.736 56 D HA 0.140 4.780 4.640 0.000 0.000 0.223 56 D C 0.849 177.149 176.300 0.000 0.000 1.231 56 D CA -0.938 53.063 54.000 0.001 0.000 0.818 56 D CB 1.215 42.015 40.800 -0.000 0.000 1.587 56 D HN -0.054 nan 8.370 nan 0.000 0.463 57 K N 0.439 120.839 120.400 0.000 0.000 2.034 57 K HA -0.305 4.015 4.320 0.000 0.000 0.214 57 K C 1.113 177.712 176.600 -0.002 0.000 1.051 57 K CA 2.081 58.367 56.287 -0.001 0.000 0.931 57 K CB -0.018 32.481 32.500 -0.002 0.000 0.715 57 K HN 0.482 nan 8.250 nan 0.000 0.446 58 E N 0.265 120.463 120.200 -0.002 0.000 2.110 58 E HA -0.116 4.234 4.350 0.000 0.000 0.193 58 E C 2.084 178.683 176.600 -0.002 0.000 0.988 58 E CA 1.592 57.991 56.400 -0.002 0.000 0.804 58 E CB -0.127 29.572 29.700 -0.003 0.000 0.745 58 E HN 0.238 nan 8.360 nan 0.000 0.458 59 S N 0.164 115.863 115.700 -0.003 0.000 2.368 59 S HA -0.072 4.398 4.470 0.000 0.000 0.224 59 S C 1.984 176.582 174.600 -0.003 0.000 1.029 59 S CA 0.811 59.008 58.200 -0.004 0.000 0.988 59 S CB -0.221 62.975 63.200 -0.007 0.000 0.838 59 S HN 0.180 nan 8.310 nan 0.000 0.462 60 I N 1.665 122.234 120.570 -0.002 0.000 2.179 60 I HA -0.245 3.926 4.170 0.000 0.000 0.242 60 I C 2.696 178.813 176.117 0.000 0.000 1.088 60 I CA 1.263 62.562 61.300 -0.000 0.000 1.357 60 I CB -0.448 37.553 38.000 0.001 0.000 1.051 60 I HN 0.318 nan 8.210 nan 0.000 0.409 61 Q N 0.209 120.008 119.800 -0.002 0.000 2.084 61 Q HA -0.304 4.036 4.340 0.000 0.000 0.202 61 Q C 2.241 178.247 176.000 0.008 0.000 0.978 61 Q CA 1.732 57.533 55.803 -0.003 0.000 0.844 61 Q CB -0.284 28.450 28.738 -0.007 0.000 0.898 61 Q HN 0.544 nan 8.270 nan 0.000 0.426 62 Q N 0.322 120.128 119.800 0.011 0.000 2.096 62 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 62 Q C 1.986 178.004 176.000 0.030 0.000 0.982 62 Q CA 1.420 57.237 55.803 0.022 0.000 0.850 62 Q CB -0.128 28.617 28.738 0.012 0.000 0.901 62 Q HN 0.382 nan 8.270 nan 0.000 0.422 63 A N -0.141 122.688 122.820 0.016 0.000 1.930 63 A HA -0.103 4.217 4.320 0.000 0.000 0.217 63 A C 2.185 179.785 177.584 0.028 0.000 1.175 63 A CA 1.385 53.430 52.037 0.015 0.000 0.627 63 A CB -0.585 18.414 19.000 -0.001 0.000 0.815 63 A HN 0.304 nan 8.150 nan 0.000 0.443 64 V N 0.043 119.971 119.914 0.023 0.000 2.307 64 V HA -0.227 3.893 4.120 0.000 0.000 0.245 64 V C 2.538 178.664 176.094 0.054 0.000 1.045 64 V CA 1.876 64.190 62.300 0.023 0.000 1.024 64 V CB -0.700 31.121 31.823 -0.004 0.000 0.651 64 V HN 0.564 nan 8.190 nan 0.000 0.449 65 L N -0.042 121.219 121.223 0.063 0.000 2.141 65 L HA -0.130 4.210 4.340 0.000 0.000 0.209 65 L C 2.684 179.695 176.870 0.234 0.000 1.094 65 L CA 1.330 56.245 54.840 0.125 0.000 0.763 65 L CB -0.709 41.428 42.059 0.131 0.000 0.908 65 L HN 0.369 nan 8.230 nan 0.000 0.437 66 A N 0.269 123.186 122.820 0.161 0.000 1.902 66 A HA -0.125 4.195 4.320 0.000 0.000 0.217 66 A C 2.395 180.051 177.584 0.120 0.000 1.181 66 A CA 1.720 53.846 52.037 0.148 0.000 0.623 66 A CB -1.155 17.889 19.000 0.074 0.000 0.818 66 A HN 0.433 nan 8.150 nan 0.000 0.443 67 G N -1.746 107.104 108.800 0.083 0.000 2.402 67 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 67 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 67 G C 1.545 176.461 174.900 0.028 0.000 1.162 67 G CA 1.208 46.337 45.100 0.048 0.000 0.777 67 G HN 0.593 nan 8.290 nan 0.000 0.539 68 Y N 1.103 121.362 120.300 -0.068 0.000 2.165 68 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 68 Y C 2.637 178.427 175.900 -0.183 0.000 1.155 68 Y CA 2.064 60.070 58.100 -0.158 0.000 1.164 68 Y CB -0.172 38.129 38.460 -0.265 0.000 0.978 68 Y HN 0.332 nan 8.280 nan 0.000 0.513 69 H N 0.198 119.258 119.070 -0.017 0.000 2.555 69 H HA 0.089 4.645 4.556 0.000 0.000 0.269 69 H C 0.434 175.699 175.328 -0.104 0.000 0.988 69 H CA 0.493 56.496 56.048 -0.076 0.000 1.178 69 H CB -0.013 29.782 29.762 0.055 0.000 1.373 69 H HN 0.214 nan 8.280 nan 0.000 0.588 70 K N 1.905 122.302 120.400 -0.006 0.000 2.312 70 K HA -0.022 4.298 4.320 0.000 0.000 0.287 70 K C 1.224 177.785 176.600 -0.065 0.000 1.062 70 K CA -0.062 56.215 56.287 -0.016 0.000 0.934 70 K CB 0.937 33.434 32.500 -0.004 0.000 1.027 70 K HN 0.187 nan 8.250 nan 0.000 0.478 71 E N 2.597 122.768 120.200 -0.049 0.000 2.160 71 E HA -0.218 4.132 4.350 0.000 0.000 0.195 71 E C 0.290 176.856 176.600 -0.058 0.000 0.991 71 E CA 1.670 58.032 56.400 -0.062 0.000 0.810 71 E CB 0.232 29.907 29.700 -0.042 0.000 0.742 71 E HN 0.654 nan 8.360 nan 0.000 0.466 72 D N -0.148 120.229 120.400 -0.038 0.000 2.587 72 D HA 0.046 4.686 4.640 0.000 0.000 0.233 72 D C -0.496 175.790 176.300 -0.022 0.000 1.213 72 D CA -0.207 53.777 54.000 -0.028 0.000 0.827 72 D CB 0.414 41.205 40.800 -0.015 0.000 1.006 72 D HN -0.093 nan 8.370 nan 0.000 0.490 73 V N 1.002 120.894 119.914 -0.036 0.000 2.483 73 V HA 0.180 4.301 4.120 0.000 0.000 0.297 73 V C 0.080 176.157 176.094 -0.029 0.000 1.027 73 V CA -0.616 61.668 62.300 -0.027 0.000 0.855 73 V CB 2.208 34.014 31.823 -0.028 0.000 0.995 73 V HN -0.011 nan 8.190 nan 0.000 0.424 74 D N 2.637 123.039 120.400 0.002 0.000 2.422 74 D HA 0.186 4.826 4.640 0.000 0.000 0.218 74 D C 0.094 176.402 176.300 0.012 0.000 1.047 74 D CA 0.864 54.888 54.000 0.039 0.000 0.885 74 D CB 1.703 42.560 40.800 0.094 0.000 1.035 74 D HN 0.329 nan 8.370 nan 0.000 0.502 75 V N 1.133 121.046 119.914 -0.000 0.000 2.888 75 V HA 0.338 4.458 4.120 0.000 0.000 0.309 75 V C -0.494 175.601 176.094 0.002 0.000 1.114 75 V CA -0.889 61.407 62.300 -0.006 0.000 0.940 75 V CB 3.146 34.974 31.823 0.008 0.000 1.021 75 V HN -0.271 nan 8.190 nan 0.000 0.426 76 V N 5.168 125.080 119.914 -0.004 0.000 2.409 76 V HA 0.523 4.643 4.120 0.000 0.000 0.291 76 V C -0.766 175.344 176.094 0.027 0.000 1.020 76 V CA -0.564 61.742 62.300 0.010 0.000 0.848 76 V CB 1.632 33.457 31.823 0.003 0.000 0.990 76 V HN 0.517 nan 8.190 nan 0.000 0.430 77 L N 5.025 126.276 121.223 0.048 0.000 2.325 77 L HA 0.675 5.015 4.340 0.000 0.000 0.281 77 L C 0.259 177.166 176.870 0.062 0.000 1.004 77 L CA -0.024 54.857 54.840 0.069 0.000 0.823 77 L CB 1.617 43.712 42.059 0.060 0.000 1.236 77 L HN 0.850 nan 8.230 nan 0.000 0.415 78 T N 0.671 115.263 114.554 0.062 0.000 2.908 78 T HA 0.763 5.113 4.350 0.000 0.000 0.290 78 T C -0.432 174.303 174.700 0.059 0.000 1.034 78 T CA -0.807 61.327 62.100 0.056 0.000 1.010 78 T CB 2.471 71.363 68.868 0.040 0.000 1.068 78 T HN 0.658 nan 8.240 nan 0.000 0.481 79 N N -0.093 118.640 118.700 0.056 0.000 2.287 79 N HA 0.688 5.428 4.740 0.000 0.000 0.289 79 N C -0.110 175.426 175.510 0.044 0.000 1.066 79 N CA -0.165 52.914 53.050 0.049 0.000 0.841 79 N CB 1.876 40.398 38.487 0.058 0.000 1.599 79 N HN 1.369 nan 8.380 nan 0.000 0.476 80 G N -0.395 108.425 108.800 0.034 0.000 2.612 80 G HA2 0.406 4.366 3.960 0.000 0.000 0.686 80 G HA3 0.406 4.366 3.960 0.000 0.000 0.686 80 G C 0.459 175.375 174.900 0.026 0.000 1.274 80 G CA 0.047 45.166 45.100 0.032 0.000 0.849 80 G HN 1.983 nan 8.290 nan 0.000 0.595 81 G N -1.920 106.895 108.800 0.024 0.000 2.184 81 G HA2 0.144 4.104 3.960 0.000 0.000 0.264 81 G HA3 0.144 4.104 3.960 0.000 0.000 0.264 81 G C 1.112 176.024 174.900 0.020 0.000 0.975 81 G CA 1.840 46.953 45.100 0.020 0.000 0.642 81 G HN 2.829 nan 8.290 nan 0.000 0.536 82 T N -1.614 112.953 114.554 0.022 0.000 2.918 82 T HA 0.847 5.197 4.350 0.000 0.000 0.283 82 T C 0.525 175.242 174.700 0.028 0.000 1.001 82 T CA 0.362 62.476 62.100 0.023 0.000 1.041 82 T CB 2.477 71.357 68.868 0.020 0.000 1.028 82 T HN 2.115 nan 8.240 nan 0.000 0.511 83 G N 0.225 109.043 108.800 0.029 0.000 2.336 83 G HA2 0.299 4.259 3.960 0.000 0.000 0.300 83 G HA3 0.299 4.259 3.960 0.000 0.000 0.300 83 G C 0.108 175.023 174.900 0.026 0.000 1.375 83 G CA -0.346 44.773 45.100 0.030 0.000 0.885 83 G HN 1.284 nan 8.290 nan 0.000 0.599 84 I N -1.376 119.209 120.570 0.025 0.000 3.728 84 I HA 0.290 4.460 4.170 0.000 0.000 0.307 84 I C 1.199 177.326 176.117 0.017 0.000 1.276 84 I CA 0.739 62.052 61.300 0.021 0.000 1.285 84 I CB -0.064 37.949 38.000 0.022 0.000 1.038 84 I HN 0.582 nan 8.210 nan 0.000 0.445 85 T N -1.376 113.188 114.554 0.017 0.000 2.816 85 T HA 0.190 4.540 4.350 0.000 0.000 0.282 85 T C 0.910 175.617 174.700 0.012 0.000 0.993 85 T CA -0.463 61.646 62.100 0.014 0.000 0.994 85 T CB 1.948 70.824 68.868 0.014 0.000 1.025 85 T HN 0.233 nan 8.240 nan 0.000 0.529 86 K N 0.112 120.519 120.400 0.010 0.000 2.209 86 K HA -0.086 4.234 4.320 0.000 0.000 0.204 86 K C 2.178 178.784 176.600 0.008 0.000 1.048 86 K CA 0.778 57.070 56.287 0.009 0.000 0.940 86 K CB -0.010 32.495 32.500 0.007 0.000 0.729 86 K HN 0.577 nan 8.250 nan 0.000 0.451 87 R N 0.487 120.992 120.500 0.009 0.000 2.323 87 R HA 0.037 4.377 4.340 0.000 0.000 0.198 87 R C -0.647 175.659 176.300 0.011 0.000 0.988 87 R CA 0.407 56.513 56.100 0.009 0.000 1.041 87 R CB -0.326 29.980 30.300 0.009 0.000 0.926 87 R HN 0.092 nan 8.270 nan 0.000 0.476 88 D N 1.986 122.394 120.400 0.012 0.000 2.359 88 D HA 0.111 4.751 4.640 0.000 0.000 0.230 88 D C 0.925 177.232 176.300 0.013 0.000 1.118 88 D CA -0.185 53.824 54.000 0.014 0.000 0.844 88 D CB 2.081 42.891 40.800 0.017 0.000 1.059 88 D HN 0.018 nan 8.370 nan 0.000 0.493 89 V N -0.176 119.745 119.914 0.011 0.000 3.330 89 V HA 0.065 4.185 4.120 0.000 0.000 0.309 89 V C 1.491 177.590 176.094 0.009 0.000 1.481 89 V CA -0.148 62.157 62.300 0.009 0.000 1.068 89 V CB 0.378 32.205 31.823 0.006 0.000 0.935 89 V HN 0.249 nan 8.190 nan 0.000 0.453 90 T N 1.822 116.383 114.554 0.012 0.000 2.652 90 T HA -0.127 4.223 4.350 0.000 0.000 0.267 90 T C 1.749 176.458 174.700 0.014 0.000 1.039 90 T CA 2.645 64.753 62.100 0.013 0.000 1.153 90 T CB -0.283 68.596 68.868 0.017 0.000 0.863 90 T HN 0.419 nan 8.240 nan 0.000 0.428 91 I N 1.333 121.914 120.570 0.017 0.000 2.163 91 I HA -0.117 4.053 4.170 0.000 0.000 0.243 91 I C 2.521 178.645 176.117 0.012 0.000 1.085 91 I CA 1.296 62.608 61.300 0.020 0.000 1.347 91 I CB -0.633 37.382 38.000 0.024 0.000 1.044 91 I HN 0.172 nan 8.210 nan 0.000 0.408 92 E N 0.344 120.549 120.200 0.009 0.000 2.077 92 E HA -0.167 4.183 4.350 0.000 0.000 0.193 92 E C 2.358 178.956 176.600 -0.002 0.000 0.989 92 E CA 1.412 57.813 56.400 0.003 0.000 0.800 92 E CB -0.496 29.206 29.700 0.003 0.000 0.746 92 E HN 0.495 nan 8.360 nan 0.000 0.452 93 A N 1.038 123.857 122.820 -0.002 0.000 1.877 93 A HA -0.140 4.180 4.320 0.000 0.000 0.216 93 A C 2.615 180.192 177.584 -0.013 0.000 1.186 93 A CA 1.583 53.616 52.037 -0.006 0.000 0.620 93 A CB -0.642 18.356 19.000 -0.003 0.000 0.822 93 A HN 0.138 nan 8.150 nan 0.000 0.443 94 V N -0.674 119.234 119.914 -0.011 0.000 2.379 94 V HA -0.165 3.955 4.120 0.000 0.000 0.245 94 V C 2.751 178.827 176.094 -0.030 0.000 1.044 94 V CA 2.068 64.355 62.300 -0.021 0.000 1.036 94 V CB -0.676 31.139 31.823 -0.014 0.000 0.664 94 V HN 0.653 nan 8.190 nan 0.000 0.453 95 S N 0.404 116.093 115.700 -0.018 0.000 2.374 95 S HA -0.260 4.210 4.470 0.000 0.000 0.227 95 S C 2.109 176.691 174.600 -0.030 0.000 1.037 95 S CA 1.786 59.974 58.200 -0.020 0.000 1.024 95 S CB -0.384 62.812 63.200 -0.006 0.000 0.861 95 S HN 0.632 nan 8.310 nan 0.000 0.456 96 A N 0.682 123.486 122.820 -0.028 0.000 2.070 96 A HA 0.076 4.396 4.320 0.000 0.000 0.220 96 A C 2.019 179.575 177.584 -0.047 0.000 1.159 96 A CA 1.290 53.308 52.037 -0.032 0.000 0.656 96 A CB -0.505 18.480 19.000 -0.025 0.000 0.800 96 A HN 0.619 nan 8.150 nan 0.000 0.453 97 L N -0.749 120.439 121.223 -0.059 0.000 2.477 97 L HA 0.204 4.544 4.340 0.000 0.000 0.220 97 L C 0.182 176.987 176.870 -0.109 0.000 1.106 97 L CA -0.322 54.465 54.840 -0.087 0.000 0.851 97 L CB -0.310 41.694 42.059 -0.092 0.000 0.994 97 L HN 0.220 nan 8.230 nan 0.000 0.462 98 L N 0.743 121.911 121.223 -0.092 0.000 2.416 98 L HA 0.029 4.369 4.340 0.000 0.000 0.272 98 L C 0.916 177.731 176.870 -0.091 0.000 1.161 98 L CA -0.272 54.508 54.840 -0.101 0.000 0.845 98 L CB 0.555 42.563 42.059 -0.086 0.000 1.119 98 L HN 0.041 nan 8.230 nan 0.000 0.464 99 D N 1.248 121.587 120.400 -0.101 0.000 2.120 99 D HA -0.019 4.621 4.640 0.000 0.000 0.202 99 D C 0.589 176.851 176.300 -0.064 0.000 0.972 99 D CA 1.416 55.366 54.000 -0.083 0.000 0.837 99 D CB 0.323 41.071 40.800 -0.087 0.000 0.989 99 D HN 0.380 nan 8.370 nan 0.000 0.469 100 K N 0.664 121.023 120.400 -0.068 0.000 2.507 100 K HA 0.192 4.512 4.320 0.000 0.000 0.251 100 K C -1.251 175.316 176.600 -0.055 0.000 0.943 100 K CA -0.472 55.784 56.287 -0.051 0.000 0.794 100 K CB 2.035 34.508 32.500 -0.045 0.000 1.188 100 K HN -0.235 nan 8.250 nan 0.000 0.428 101 E N 5.075 125.255 120.200 -0.033 0.000 2.229 101 E HA 0.146 4.496 4.350 0.000 0.000 0.283 101 E C -0.581 176.022 176.600 0.005 0.000 1.030 101 E CA -0.438 55.951 56.400 -0.019 0.000 0.836 101 E CB 0.675 30.376 29.700 0.001 0.000 1.068 101 E HN 0.533 nan 8.360 nan 0.000 0.401 102 I N 7.052 127.629 120.570 0.011 0.000 2.227 102 I HA -0.013 4.157 4.170 0.000 0.000 0.297 102 I C 1.546 177.745 176.117 0.137 0.000 1.173 102 I CA -0.316 61.023 61.300 0.064 0.000 1.356 102 I CB 0.345 38.379 38.000 0.057 0.000 1.485 102 I HN 0.551 nan 8.210 nan 0.000 0.604 103 V N 2.278 122.254 119.914 0.102 0.000 2.568 103 V HA -0.160 3.960 4.120 0.000 0.000 0.253 103 V C 2.162 178.338 176.094 0.135 0.000 1.072 103 V CA 2.030 64.395 62.300 0.108 0.000 1.084 103 V CB -1.222 30.641 31.823 0.066 0.000 0.676 103 V HN 0.730 nan 8.190 nan 0.000 0.469 104 G N -0.804 108.084 108.800 0.148 0.000 2.470 104 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 104 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 104 G C 1.304 176.335 174.900 0.218 0.000 1.121 104 G CA 0.948 46.140 45.100 0.153 0.000 0.766 104 G HN 0.593 nan 8.290 nan 0.000 0.553 105 F N 2.339 122.373 119.950 0.140 0.000 2.051 105 F HA 0.060 4.588 4.527 0.000 0.000 0.296 105 F C 2.544 178.451 175.800 0.178 0.000 1.122 105 F CA 1.676 59.784 58.000 0.179 0.000 1.201 105 F CB -0.722 38.439 39.000 0.268 0.000 0.978 105 F HN 0.085 nan 8.300 nan 0.000 0.472 106 G N -0.372 108.414 108.800 -0.024 0.000 2.418 106 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 106 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 106 G C 1.551 176.446 174.900 -0.009 0.000 1.158 106 G CA 0.909 45.943 45.100 -0.111 0.000 0.771 106 G HN 0.479 nan 8.290 nan 0.000 0.545 107 E N 0.015 120.233 120.200 0.029 0.000 2.017 107 E HA -0.061 4.289 4.350 0.000 0.000 0.193 107 E C 2.592 179.200 176.600 0.013 0.000 0.997 107 E CA 0.799 57.215 56.400 0.026 0.000 0.804 107 E CB -0.247 29.475 29.700 0.036 0.000 0.757 107 E HN 0.364 nan 8.360 nan 0.000 0.448 108 L N 0.197 121.437 121.223 0.028 0.000 2.141 108 L HA -0.140 4.200 4.340 0.000 0.000 0.209 108 L C 2.436 179.298 176.870 -0.014 0.000 1.094 108 L CA 0.586 55.438 54.840 0.021 0.000 0.763 108 L CB -0.348 41.748 42.059 0.063 0.000 0.908 108 L HN 0.146 nan 8.230 nan 0.000 0.437 109 F N 0.925 120.759 119.950 -0.194 0.000 2.095 109 F HA -0.134 4.393 4.527 0.000 0.000 0.298 109 F C 1.944 177.670 175.800 -0.124 0.000 1.104 109 F CA 0.990 58.848 58.000 -0.236 0.000 1.232 109 F CB -0.137 38.568 39.000 -0.492 0.000 0.987 109 F HN -0.128 nan 8.300 nan 0.000 0.475 113 S N 0.817 116.342 115.700 -0.291 0.000 2.368 113 S HA -0.187 4.283 4.470 0.000 0.000 0.225 113 S C 1.741 176.250 174.600 -0.153 0.000 1.030 113 S CA 1.966 59.979 58.200 -0.312 0.000 0.999 113 S CB -0.291 62.576 63.200 -0.555 0.000 0.844 113 S HN 0.489 nan 8.310 nan 0.000 0.459 114 Y N 2.068 122.258 120.300 -0.183 0.000 2.114 114 Y HA -0.062 4.488 4.550 0.000 0.000 0.284 114 Y C 1.882 177.729 175.900 -0.087 0.000 1.143 114 Y CA 1.408 59.440 58.100 -0.115 0.000 1.135 114 Y CB -0.360 38.044 38.460 -0.093 0.000 0.980 114 Y HN 0.128 nan 8.280 nan 0.000 0.499 115 L N -0.345 120.877 121.223 -0.001 0.000 2.156 115 L HA -0.109 4.231 4.340 0.000 0.000 0.208 115 L C 1.691 178.491 176.870 -0.116 0.000 1.095 115 L CA 1.621 56.427 54.840 -0.056 0.000 0.770 115 L CB -0.266 41.827 42.059 0.056 0.000 0.914 115 L HN 0.272 nan 8.230 nan 0.000 0.439 116 E N -1.796 118.341 120.200 -0.105 0.000 2.511 116 E HA -0.018 4.332 4.350 0.000 0.000 0.209 116 E C 0.540 177.078 176.600 -0.102 0.000 0.986 116 E CA -0.041 56.303 56.400 -0.092 0.000 0.974 116 E CB 0.746 30.408 29.700 -0.063 0.000 1.030 116 E HN 0.279 nan 8.360 nan 0.000 0.490 117 D N 0.151 120.472 120.400 -0.131 0.000 2.880 117 D HA 0.061 4.701 4.640 0.000 0.000 0.168 117 D C 1.251 177.479 176.300 -0.121 0.000 1.452 117 D CA -0.030 53.903 54.000 -0.112 0.000 1.553 117 D CB -0.080 40.658 40.800 -0.102 0.000 1.386 117 D HN 0.056 nan 8.370 nan 0.000 0.208 118 I N -0.796 119.701 120.570 -0.122 0.000 3.684 118 I HA 0.438 4.608 4.170 0.000 0.000 0.304 118 I C 1.292 177.332 176.117 -0.129 0.000 1.278 118 I CA 0.449 61.689 61.300 -0.100 0.000 1.272 118 I CB -0.375 37.589 38.000 -0.059 0.000 1.029 118 I HN 0.253 nan 8.210 nan 0.000 0.458 119 G N 2.761 111.417 108.800 -0.241 0.000 2.596 119 G HA2 -0.452 3.508 3.960 0.000 0.000 0.295 119 G HA3 -0.452 3.508 3.960 0.000 0.000 0.295 119 G C 0.933 175.790 174.900 -0.073 0.000 1.240 119 G CA 1.399 46.246 45.100 -0.422 0.000 0.985 119 G HN 0.714 nan 8.290 nan 0.000 0.555 120 S N -0.676 115.053 115.700 0.049 0.000 2.440 120 S HA -0.100 4.370 4.470 0.000 0.000 0.240 120 S C 2.307 176.980 174.600 0.122 0.000 1.014 120 S CA 2.343 60.676 58.200 0.223 0.000 0.980 120 S CB -0.437 62.852 63.200 0.149 0.000 0.775 120 S HN 1.213 nan 8.310 nan 0.000 0.499 121 S N 2.091 117.825 115.700 0.056 0.000 2.442 121 S HA 0.264 4.734 4.470 0.000 0.000 0.236 121 S C 1.338 175.967 174.600 0.048 0.000 1.007 121 S CA 0.603 58.827 58.200 0.040 0.000 0.965 121 S CB -0.735 62.475 63.200 0.016 0.000 0.773 121 S HN 0.884 nan 8.310 nan 0.000 0.504 125 S N 1.548 117.304 115.700 0.092 0.000 2.564 125 S HA 0.489 4.959 4.470 0.000 0.000 0.278 125 S C 0.057 174.740 174.600 0.139 0.000 1.333 125 S CA -0.052 58.242 58.200 0.156 0.000 1.048 125 S CB 0.871 64.233 63.200 0.270 0.000 0.900 125 S HN 0.169 nan 8.310 nan 0.000 0.505 126 R N 0.967 121.531 120.500 0.106 0.000 2.621 126 R HA 0.772 5.112 4.340 0.000 0.000 0.292 126 R C -0.969 175.314 176.300 -0.028 0.000 0.969 126 R CA -0.522 55.608 56.100 0.049 0.000 0.887 126 R CB 1.998 32.320 30.300 0.036 0.000 1.180 126 R HN 0.688 nan 8.270 nan 0.000 0.450 127 A N 2.883 125.672 122.820 -0.052 0.000 2.604 127 A HA 0.736 5.056 4.320 0.000 0.000 0.295 127 A C -1.647 175.979 177.584 0.070 0.000 1.067 127 A CA -0.600 51.373 52.037 -0.106 0.000 0.683 127 A CB 1.641 20.298 19.000 -0.571 0.000 1.281 127 A HN 0.712 nan 8.150 nan 0.000 0.407 128 I N 0.382 121.119 120.570 0.278 0.000 2.841 128 I HA 0.734 4.904 4.170 0.000 0.000 0.298 128 I C -0.267 176.063 176.117 0.356 0.000 1.304 128 I CA -0.308 61.181 61.300 0.315 0.000 1.019 128 I CB 2.340 40.416 38.000 0.127 0.000 1.282 128 I HN 1.108 nan 8.210 nan 0.000 0.432 129 G N 3.344 112.290 108.800 0.243 0.000 2.659 129 G HA2 0.832 4.792 3.960 0.000 0.000 0.296 129 G HA3 0.832 4.792 3.960 0.000 0.000 0.296 129 G C -1.155 173.617 174.900 -0.214 0.000 1.369 129 G CA -0.386 44.603 45.100 -0.184 0.000 0.937 129 G HN 1.041 nan 8.290 nan 0.000 0.485 130 G N -0.920 107.645 108.800 -0.392 0.000 2.441 130 G HA2 0.715 4.675 3.960 0.000 0.000 0.294 130 G HA3 0.715 4.675 3.960 0.000 0.000 0.294 130 G C -0.513 174.217 174.900 -0.283 0.000 1.393 130 G CA 0.325 45.273 45.100 -0.253 0.000 0.796 130 G HN 1.318 nan 8.290 nan 0.000 0.494 131 T N -1.822 112.619 114.554 -0.188 0.000 2.943 131 T HA 0.782 5.132 4.350 0.000 0.000 0.284 131 T C -0.289 174.328 174.700 -0.138 0.000 1.015 131 T CA -0.672 61.331 62.100 -0.162 0.000 1.042 131 T CB 1.631 70.426 68.868 -0.121 0.000 1.055 131 T HN 0.597 nan 8.240 nan 0.000 0.500 132 I N 1.999 122.499 120.570 -0.117 0.000 2.540 132 I HA 0.509 4.679 4.170 0.000 0.000 0.280 132 I C 1.041 177.126 176.117 -0.053 0.000 1.083 132 I CA -0.468 60.730 61.300 -0.170 0.000 1.080 132 I CB 0.956 38.795 38.000 -0.270 0.000 1.205 132 I HN 1.203 nan 8.210 nan 0.000 0.459 133 G N 6.013 114.781 108.800 -0.054 0.000 2.574 133 G HA2 -0.310 3.650 3.960 0.000 0.000 0.286 133 G HA3 -0.310 3.650 3.960 0.000 0.000 0.286 133 G C 0.489 175.420 174.900 0.053 0.000 1.212 133 G CA 0.069 45.209 45.100 0.066 0.000 0.979 133 G HN 0.678 nan 8.290 nan 0.000 0.557 134 R N 0.848 121.401 120.500 0.088 0.000 2.391 134 R HA 0.238 4.578 4.340 0.000 0.000 0.249 134 R C 0.654 176.917 176.300 -0.062 0.000 0.957 134 R CA 0.355 56.449 56.100 -0.011 0.000 1.093 134 R CB 0.098 30.428 30.300 0.050 0.000 1.156 134 R HN 0.371 nan 8.270 nan 0.000 0.526 135 K N 0.008 120.419 120.400 0.019 0.000 2.306 135 K HA 0.510 4.830 4.320 0.000 0.000 0.236 135 K C -1.128 175.430 176.600 -0.069 0.000 1.013 135 K CA -0.805 55.477 56.287 -0.008 0.000 0.857 135 K CB 2.714 35.256 32.500 0.071 0.000 1.214 135 K HN -0.205 nan 8.250 nan 0.000 0.449 136 V N 0.975 120.819 119.914 -0.116 0.000 2.962 136 V HA 0.567 4.687 4.120 0.000 0.000 0.313 136 V C -1.565 174.356 176.094 -0.289 0.000 1.099 136 V CA -0.675 61.475 62.300 -0.250 0.000 0.971 136 V CB 2.167 33.796 31.823 -0.322 0.000 1.028 136 V HN 0.463 nan 8.190 nan 0.000 0.430 137 V N 5.567 125.213 119.914 -0.446 0.000 2.588 137 V HA 0.617 4.737 4.120 0.000 0.000 0.304 137 V C -1.225 174.504 176.094 -0.610 0.000 1.042 137 V CA -0.491 61.594 62.300 -0.358 0.000 0.877 137 V CB 1.722 33.424 31.823 -0.201 0.000 0.996 137 V HN 0.720 nan 8.190 nan 0.000 0.425 138 F N 1.778 121.606 119.950 -0.203 0.000 2.507 138 F HA 0.705 5.232 4.527 0.000 0.000 0.328 138 F C 0.540 176.257 175.800 -0.139 0.000 1.136 138 F CA -0.133 57.667 58.000 -0.332 0.000 0.930 138 F CB 2.333 41.023 39.000 -0.517 0.000 1.166 138 F HN 0.449 nan 8.300 nan 0.000 0.436 142 G N -0.200 108.624 108.800 0.039 0.000 2.572 142 G HA2 0.164 4.124 3.960 0.000 0.000 0.216 142 G HA3 0.164 4.124 3.960 0.000 0.000 0.216 142 G C 0.498 175.429 174.900 0.053 0.000 1.133 142 G CA 0.697 45.824 45.100 0.045 0.000 0.791 142 G HN 0.718 nan 8.290 nan 0.000 0.538 143 S N 0.556 116.292 115.700 0.060 0.000 2.572 143 S HA 0.254 4.724 4.470 0.000 0.000 0.279 143 S C 1.750 176.388 174.600 0.065 0.000 1.341 143 S CA 0.488 58.725 58.200 0.060 0.000 1.043 143 S CB 1.617 64.856 63.200 0.065 0.000 0.887 143 S HN 0.440 nan 8.310 nan 0.000 0.516 144 S N 2.553 118.285 115.700 0.054 0.000 2.399 144 S HA -0.027 4.443 4.470 0.000 0.000 0.231 144 S C 1.928 176.565 174.600 0.061 0.000 1.022 144 S CA 0.814 59.046 58.200 0.052 0.000 0.983 144 S CB -1.413 61.811 63.200 0.039 0.000 0.803 144 S HN 1.047 nan 8.310 nan 0.000 0.480 145 G N 1.387 110.225 108.800 0.062 0.000 2.408 145 G HA2 0.120 4.080 3.960 0.000 0.000 0.217 145 G HA3 0.120 4.080 3.960 0.000 0.000 0.217 145 G C 1.649 176.615 174.900 0.110 0.000 1.150 145 G CA 0.713 45.853 45.100 0.066 0.000 0.776 145 G HN 0.767 nan 8.290 nan 0.000 0.542 146 A N 0.177 123.088 122.820 0.151 0.000 1.898 146 A HA 0.113 4.433 4.320 0.000 0.000 0.216 146 A C 2.598 180.320 177.584 0.231 0.000 1.181 146 A CA 1.700 53.906 52.037 0.282 0.000 0.620 146 A CB -0.647 18.512 19.000 0.266 0.000 0.819 146 A HN 0.226 nan 8.150 nan 0.000 0.442 147 V N 0.050 120.039 119.914 0.126 0.000 2.287 147 V HA -0.273 3.847 4.120 0.000 0.000 0.248 147 V C 2.670 178.823 176.094 0.098 0.000 1.053 147 V CA 2.377 64.732 62.300 0.092 0.000 1.027 147 V CB -0.775 31.088 31.823 0.066 0.000 0.646 147 V HN 0.645 nan 8.190 nan 0.000 0.447 148 R N -0.456 120.098 120.500 0.089 0.000 2.081 148 R HA -0.168 4.172 4.340 0.000 0.000 0.235 148 R C 2.365 178.716 176.300 0.086 0.000 1.131 148 R CA 1.894 58.036 56.100 0.071 0.000 0.960 148 R CB -0.313 30.018 30.300 0.052 0.000 0.856 148 R HN 0.520 nan 8.270 nan 0.000 0.436 149 L N 0.694 121.990 121.223 0.120 0.000 2.027 149 L HA 0.018 4.358 4.340 0.000 0.000 0.206 149 L C 1.136 178.114 176.870 0.180 0.000 1.074 149 L CA 1.201 56.114 54.840 0.122 0.000 0.745 149 L CB -0.437 41.681 42.059 0.098 0.000 0.898 149 L HN 0.250 nan 8.230 nan 0.000 0.433 153 K N 0.895 121.324 120.400 0.048 0.000 2.262 153 K HA 0.342 4.662 4.320 0.000 0.000 0.200 153 K C 1.458 178.094 176.600 0.060 0.000 1.049 153 K CA 0.696 57.013 56.287 0.049 0.000 0.979 153 K CB 0.741 33.271 32.500 0.051 0.000 0.773 153 K HN 0.235 nan 8.250 nan 0.000 0.474 154 L N -1.101 120.163 121.223 0.069 0.000 2.664 154 L HA 0.208 4.548 4.340 0.000 0.000 0.198 154 L C 2.092 178.933 176.870 -0.050 0.000 1.057 154 L CA 0.046 54.927 54.840 0.069 0.000 0.871 154 L CB -0.121 42.057 42.059 0.198 0.000 1.364 154 L HN -0.131 nan 8.230 nan 0.000 0.483 155 I N 0.017 120.483 120.570 -0.174 0.000 2.162 155 I HA -0.230 3.940 4.170 0.000 0.000 0.238 155 I C 2.365 178.360 176.117 -0.202 0.000 1.076 155 I CA 0.971 62.031 61.300 -0.400 0.000 1.353 155 I CB -0.152 37.488 38.000 -0.601 0.000 1.063 155 I HN 0.158 nan 8.210 nan 0.000 0.408 156 L N 1.071 122.230 121.223 -0.107 0.000 2.043 156 L HA -0.151 4.189 4.340 0.000 0.000 0.212 156 L C -0.130 176.725 176.870 -0.025 0.000 1.075 156 L CA 2.417 57.239 54.840 -0.030 0.000 0.752 156 L CB -2.224 39.845 42.059 0.017 0.000 0.891 156 L HN 0.137 nan 8.230 nan 0.000 0.432 157 P HA -0.104 nan 4.420 nan 0.000 0.220 157 P C 1.062 178.306 177.300 -0.094 0.000 1.148 157 P CA 1.043 64.123 63.100 -0.034 0.000 0.803 157 P CB 0.152 31.858 31.700 0.011 0.000 0.782 158 E N -1.676 118.483 120.200 -0.067 0.000 2.473 158 E HA 0.152 4.502 4.350 0.000 0.000 0.204 158 E C 1.899 178.472 176.600 -0.045 0.000 0.994 158 E CA -0.112 56.268 56.400 -0.033 0.000 0.945 158 E CB -0.473 29.279 29.700 0.088 0.000 0.990 158 E HN 0.265 nan 8.360 nan 0.000 0.493 159 L N 0.671 121.845 121.223 -0.082 0.000 1.997 159 L HA -0.214 4.126 4.340 0.000 0.000 0.216 159 L C 2.336 179.186 176.870 -0.032 0.000 1.074 159 L CA 1.920 56.717 54.840 -0.071 0.000 0.763 159 L CB -0.737 41.186 42.059 -0.226 0.000 0.890 159 L HN 0.232 nan 8.230 nan 0.000 0.434 160 G N -1.702 107.062 108.800 -0.060 0.000 2.418 160 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 160 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 160 G C 1.192 176.170 174.900 0.130 0.000 1.158 160 G CA 0.934 46.047 45.100 0.022 0.000 0.771 160 G HN 0.515 nan 8.290 nan 0.000 0.545 161 H N 0.028 119.155 119.070 0.095 0.000 2.321 161 H HA 0.023 4.579 4.556 0.000 0.000 0.300 161 H C 2.632 178.053 175.328 0.155 0.000 1.087 161 H CA 0.892 57.011 56.048 0.119 0.000 1.319 161 H CB 0.031 29.841 29.762 0.081 0.000 1.379 161 H HN 0.301 nan 8.280 nan 0.000 0.501 162 I N 0.730 121.436 120.570 0.226 0.000 2.142 162 I HA -0.268 3.902 4.170 0.000 0.000 0.240 162 I C 2.834 178.980 176.117 0.048 0.000 1.078 162 I CA 1.720 63.095 61.300 0.125 0.000 1.343 162 I CB -0.459 37.604 38.000 0.106 0.000 1.046 162 I HN 0.452 nan 8.210 nan 0.000 0.405 163 T N -0.653 113.929 114.554 0.047 0.000 2.759 163 T HA -0.259 4.091 4.350 0.000 0.000 0.269 163 T C 1.812 176.509 174.700 -0.004 0.000 1.042 163 T CA 1.209 63.275 62.100 -0.057 0.000 1.140 163 T CB -0.901 68.022 68.868 0.092 0.000 0.864 163 T HN 0.303 nan 8.240 nan 0.000 0.455 164 F N 2.589 122.567 119.950 0.048 0.000 2.075 164 F HA -0.021 4.506 4.527 0.000 0.000 0.297 164 F C 2.487 178.310 175.800 0.037 0.000 1.113 164 F CA 1.620 59.675 58.000 0.091 0.000 1.218 164 F CB -0.365 38.701 39.000 0.109 0.000 0.984 164 F HN 0.019 nan 8.300 nan 0.000 0.472 165 E N 0.575 120.799 120.200 0.041 0.000 2.118 165 E HA -0.194 4.156 4.350 0.000 0.000 0.195 165 E C 2.391 178.895 176.600 -0.160 0.000 0.992 165 E CA 1.452 57.807 56.400 -0.075 0.000 0.804 165 E CB -0.588 29.136 29.700 0.041 0.000 0.741 165 E HN 0.480 nan 8.360 nan 0.000 0.458 166 L N 0.171 121.274 121.223 -0.200 0.000 2.217 166 L HA -0.111 4.229 4.340 0.000 0.000 0.211 166 L C 2.142 178.859 176.870 -0.255 0.000 1.107 166 L CA 0.749 55.439 54.840 -0.251 0.000 0.783 166 L CB -0.313 41.549 42.059 -0.328 0.000 0.919 166 L HN 0.131 nan 8.230 nan 0.000 0.442 167 H N 0.169 119.167 119.070 -0.121 0.000 2.562 167 H HA 0.101 4.658 4.556 0.000 0.000 0.267 167 H C 0.960 176.177 175.328 -0.186 0.000 0.959 167 H CA -0.015 55.957 56.048 -0.127 0.000 1.204 167 H CB 0.057 29.762 29.762 -0.095 0.000 1.430 167 H HN 0.429 nan 8.280 nan 0.000 0.545 168 R N 0.000 120.380 120.500 -0.200 0.000 2.786 168 R HA 0.000 4.340 4.340 0.000 0.000 0.208 168 R CA 0.000 55.953 56.100 -0.244 0.000 0.921 168 R CB 0.000 30.034 30.300 -0.443 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535