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 1vs7_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N 0.218 114.773 114.554 0.001 0.000 2.932 2 T HA 0.389 4.739 4.350 0.000 0.000 0.312 2 T C 1.304 176.004 174.700 0.001 0.000 1.071 2 T CA 0.214 62.314 62.100 0.000 0.000 1.128 2 T CB 1.109 69.977 68.868 0.000 0.000 0.984 2 T HN 0.786 nan 8.240 nan 0.000 0.549 3 V N 2.178 122.092 119.914 0.001 0.000 2.332 3 V HA -0.218 3.902 4.120 0.000 0.000 0.248 3 V C 2.781 178.875 176.094 0.001 0.000 1.055 3 V CA 2.177 64.478 62.300 0.001 0.000 1.038 3 V CB -1.253 30.571 31.823 0.001 0.000 0.651 3 V HN 0.880 nan 8.190 nan 0.000 0.450 4 N N -0.158 118.542 118.700 0.001 0.000 2.184 4 N HA -0.226 4.514 4.740 0.000 0.000 0.190 4 N C 1.897 177.407 175.510 0.001 0.000 1.011 4 N CA 1.651 54.702 53.050 0.001 0.000 0.867 4 N CB -0.168 38.320 38.487 0.001 0.000 0.993 4 N HN 0.650 nan 8.380 nan 0.000 0.433 5 Q N -0.508 119.292 119.800 0.001 0.000 2.008 5 Q HA 0.070 4.410 4.340 0.000 0.000 0.196 5 Q C 2.045 178.045 176.000 0.001 0.000 0.973 5 Q CA 0.762 56.566 55.803 0.001 0.000 0.826 5 Q CB -0.127 28.612 28.738 0.001 0.000 0.894 5 Q HN 0.346 nan 8.270 nan 0.000 0.439 6 L N 0.430 121.653 121.223 0.001 0.000 2.187 6 L HA -0.170 4.170 4.340 0.000 0.000 0.213 6 L C 2.341 179.212 176.870 0.001 0.000 1.100 6 L CA 0.611 55.452 54.840 0.001 0.000 0.765 6 L CB -0.520 41.539 42.059 0.001 0.000 0.904 6 L HN 0.123 nan 8.230 nan 0.000 0.437 7 V N -0.173 119.741 119.914 0.001 0.000 2.343 7 V HA -0.280 3.840 4.120 0.000 0.000 0.247 7 V C 2.681 178.776 176.094 0.001 0.000 1.051 7 V CA 1.717 64.017 62.300 0.001 0.000 1.036 7 V CB -0.345 31.479 31.823 0.001 0.000 0.654 7 V HN 0.381 nan 8.190 nan 0.000 0.451 8 R N 0.285 120.785 120.500 0.001 0.000 2.082 8 R HA 0.012 4.352 4.340 0.000 0.000 0.218 8 R C 1.307 177.608 176.300 0.001 0.000 1.171 8 R CA 1.194 57.294 56.100 0.001 0.000 0.914 8 R CB -0.101 30.199 30.300 0.001 0.000 0.806 8 R HN 0.231 nan 8.270 nan 0.000 0.453 9 K N 1.044 121.444 120.400 0.001 0.000 2.354 9 K HA 0.238 4.558 4.320 0.000 0.000 0.257 9 K C -2.331 174.270 176.600 0.001 0.000 1.062 9 K CA -2.045 54.243 56.287 0.001 0.000 0.971 9 K CB 1.342 33.843 32.500 0.001 0.000 1.305 9 K HN -0.030 nan 8.250 nan 0.000 0.449 10 P HA -0.095 nan 4.420 nan 0.000 0.271 10 P C -0.909 176.392 177.300 0.001 0.000 1.382 10 P CA 0.340 63.441 63.100 0.001 0.000 0.790 10 P CB 0.366 32.067 31.700 0.001 0.000 1.380 11 R N -1.048 119.453 120.500 0.001 0.000 2.507 11 R HA 0.616 4.956 4.340 0.000 0.000 0.298 11 R C -1.028 175.273 176.300 0.002 0.000 1.087 11 R CA -0.617 55.484 56.100 0.002 0.000 0.917 11 R CB 1.626 31.927 30.300 0.001 0.000 1.173 11 R HN 0.330 nan 8.270 nan 0.000 0.472 12 A N 3.122 125.944 122.820 0.002 0.000 2.404 12 A HA 0.208 4.529 4.320 0.000 0.000 0.273 12 A C 0.765 178.350 177.584 0.003 0.000 1.144 12 A CA -0.333 51.705 52.037 0.002 0.000 0.806 12 A CB 0.428 19.430 19.000 0.003 0.000 1.080 12 A HN 0.688 nan 8.150 nan 0.000 0.509 13 R N 1.353 121.854 120.500 0.003 0.000 2.187 13 R HA 0.023 4.363 4.340 0.000 0.000 0.215 13 R C 0.848 177.150 176.300 0.003 0.000 1.106 13 R CA 2.122 58.223 56.100 0.003 0.000 0.869 13 R CB -0.244 30.057 30.300 0.003 0.000 0.789 13 R HN 0.895 nan 8.270 nan 0.000 0.447 14 K N -2.582 117.821 120.400 0.004 0.000 3.073 14 K HA 0.102 4.422 4.320 0.000 0.000 0.300 14 K C -1.523 175.080 176.600 0.006 0.000 1.082 14 K CA -0.464 55.826 56.287 0.005 0.000 0.803 14 K CB 0.448 32.951 32.500 0.005 0.000 1.488 14 K HN -0.010 nan 8.250 nan 0.000 0.372 15 V N 1.074 120.992 119.914 0.007 0.000 2.361 15 V HA 0.442 4.562 4.120 0.000 0.000 0.252 15 V C 0.510 176.611 176.094 0.010 0.000 0.986 15 V CA -0.330 61.975 62.300 0.009 0.000 1.033 15 V CB 0.242 32.071 31.823 0.010 0.000 1.282 15 V HN 0.872 nan 8.190 nan 0.000 0.514 16 A N 2.728 125.554 122.820 0.010 0.000 2.536 16 A HA 0.487 4.807 4.320 0.000 0.000 0.234 16 A C 0.354 177.947 177.584 0.015 0.000 1.076 16 A CA 0.530 52.574 52.037 0.011 0.000 0.769 16 A CB 0.368 19.374 19.000 0.009 0.000 1.020 16 A HN 0.716 nan 8.150 nan 0.000 0.508 17 K N 0.090 120.501 120.400 0.018 0.000 2.395 17 K HA 0.581 4.901 4.320 0.000 0.000 0.245 17 K C -0.518 176.099 176.600 0.028 0.000 1.017 17 K CA -0.538 55.764 56.287 0.025 0.000 0.852 17 K CB 1.897 34.414 32.500 0.029 0.000 1.311 17 K HN 0.550 nan 8.250 nan 0.000 0.452 18 S N 0.484 116.207 115.700 0.038 0.000 2.457 18 S HA 0.169 4.639 4.470 0.000 0.000 0.289 18 S C 0.051 174.689 174.600 0.063 0.000 1.163 18 S CA -0.613 57.614 58.200 0.045 0.000 1.078 18 S CB 0.290 63.516 63.200 0.044 0.000 0.987 18 S HN 0.559 nan 8.310 nan 0.000 0.482 19 N N 2.146 120.880 118.700 0.056 0.000 2.609 19 N HA 0.008 4.748 4.740 0.000 0.000 0.190 19 N C 0.027 175.607 175.510 0.117 0.000 1.157 19 N CA 0.631 53.716 53.050 0.059 0.000 0.918 19 N CB 0.084 38.590 38.487 0.033 0.000 0.978 19 N HN 0.512 nan 8.380 nan 0.000 0.448 20 V N -2.128 117.889 119.914 0.172 0.000 2.564 20 V HA 0.393 4.513 4.120 0.000 0.000 0.259 20 V C -2.709 173.533 176.094 0.247 0.000 0.936 20 V CA -1.790 60.731 62.300 0.368 0.000 0.867 20 V CB 1.331 33.322 31.823 0.280 0.000 1.076 20 V HN -0.086 nan 8.190 nan 0.000 0.476 21 P HA 0.261 nan 4.420 nan 0.000 0.241 21 P C 0.794 178.151 177.300 0.096 0.000 1.760 21 P CA 0.370 63.593 63.100 0.204 0.000 1.081 21 P CB 0.928 32.797 31.700 0.283 0.000 1.975 22 A N 2.704 125.448 122.820 -0.126 0.000 2.278 22 A HA 0.219 4.539 4.320 0.000 0.000 0.212 22 A C 0.701 178.074 177.584 -0.352 0.000 1.213 22 A CA -0.221 51.608 52.037 -0.347 0.000 0.840 22 A CB -0.816 17.932 19.000 -0.420 0.000 0.866 22 A HN 0.453 nan 8.150 nan 0.000 0.489 23 L N -2.163 118.904 121.223 -0.260 0.000 0.592 23 L HA -0.294 4.046 4.340 0.000 0.000 0.356 23 L C 0.723 177.497 176.870 -0.160 0.000 0.995 23 L CA 1.567 56.274 54.840 -0.222 0.000 1.223 23 L CB -0.630 41.202 42.059 -0.379 0.000 0.013 23 L HN 0.764 nan 8.230 nan 0.000 0.094 24 E N 0.936 121.074 120.200 -0.104 0.000 3.449 24 E HA -0.330 4.020 4.350 0.000 0.000 0.289 24 E C 0.769 177.327 176.600 -0.070 0.000 0.870 24 E CA 1.323 57.676 56.400 -0.078 0.000 0.946 24 E CB -1.161 28.486 29.700 -0.088 0.000 1.476 24 E HN 2.134 nan 8.360 nan 0.000 0.466 25 A N -0.933 121.841 122.820 -0.077 0.000 2.362 25 A HA -0.272 4.048 4.320 0.000 0.000 0.290 25 A C 0.440 177.983 177.584 -0.068 0.000 1.441 25 A CA 1.309 53.307 52.037 -0.064 0.000 0.743 25 A CB -2.543 16.433 19.000 -0.040 0.000 1.125 25 A HN 0.686 nan 8.150 nan 0.000 0.378 26 C N -0.787 118.459 119.300 -0.091 0.000 2.486 26 C HA 0.837 5.297 4.460 0.000 0.000 0.348 26 C C 0.149 175.085 174.990 -0.089 0.000 1.203 26 C CA -0.912 58.055 59.018 -0.084 0.000 1.911 26 C CB 1.028 28.713 27.740 -0.090 0.000 2.340 26 C HN 0.627 nan 8.230 nan 0.000 0.511 27 P HA -0.062 nan 4.420 nan 0.000 0.220 27 P C -0.103 177.150 177.300 -0.078 0.000 1.148 27 P CA 1.753 64.814 63.100 -0.065 0.000 0.803 27 P CB 0.278 31.950 31.700 -0.047 0.000 0.782 28 Q N -1.842 117.904 119.800 -0.090 0.000 2.575 28 Q HA 0.626 4.966 4.340 0.000 0.000 0.290 28 Q C -1.368 174.565 176.000 -0.111 0.000 0.963 28 Q CA -0.848 54.896 55.803 -0.097 0.000 0.783 28 Q CB 1.525 30.227 28.738 -0.061 0.000 1.467 28 Q HN -0.270 nan 8.270 nan 0.000 0.402 29 K N -0.006 120.326 120.400 -0.114 0.000 2.477 29 K HA 0.580 4.900 4.320 0.000 0.000 0.255 29 K C -1.218 175.346 176.600 -0.060 0.000 0.952 29 K CA -0.622 55.600 56.287 -0.108 0.000 0.826 29 K CB 2.947 35.349 32.500 -0.163 0.000 1.331 29 K HN 0.624 nan 8.250 nan 0.000 0.437 30 R N 0.167 120.643 120.500 -0.042 0.000 2.700 30 R HA 0.841 5.181 4.340 0.000 0.000 0.253 30 R C -0.695 175.609 176.300 0.006 0.000 1.091 30 R CA -0.489 55.603 56.100 -0.013 0.000 1.104 30 R CB 1.327 31.620 30.300 -0.011 0.000 1.202 30 R HN 0.746 nan 8.270 nan 0.000 0.532 31 G N -0.183 108.631 108.800 0.023 0.000 2.368 31 G HA2 0.290 4.250 3.960 0.000 0.000 0.293 31 G HA3 0.290 4.250 3.960 0.000 0.000 0.293 31 G C -0.755 174.174 174.900 0.049 0.000 1.467 31 G CA -0.563 44.562 45.100 0.042 0.000 0.804 31 G HN 0.432 nan 8.290 nan 0.000 0.535 32 V N -0.854 119.096 119.914 0.060 0.000 2.503 32 V HA 0.451 4.571 4.120 0.000 0.000 0.163 32 V C 0.888 177.020 176.094 0.064 0.000 1.062 32 V CA 0.492 62.834 62.300 0.071 0.000 1.362 32 V CB 0.061 31.939 31.823 0.093 0.000 0.864 32 V HN 1.193 nan 8.190 nan 0.000 0.451 33 C N 0.081 119.417 119.300 0.061 0.000 2.782 33 C HA 0.186 4.646 4.460 0.000 0.000 0.385 33 C C 1.347 176.337 174.990 0.000 0.000 0.901 33 C CA -0.221 58.813 59.018 0.027 0.000 1.234 33 C CB -0.402 27.340 27.740 0.002 0.000 1.497 33 C HN 0.835 nan 8.230 nan 0.000 0.530 34 T N 0.750 115.314 114.554 0.017 0.000 2.759 34 T HA -0.068 4.282 4.350 0.000 0.000 0.269 34 T C 0.975 175.639 174.700 -0.060 0.000 1.042 34 T CA 1.352 63.453 62.100 0.002 0.000 1.140 34 T CB 0.122 69.006 68.868 0.027 0.000 0.864 34 T HN 0.635 nan 8.240 nan 0.000 0.455 35 R N -0.711 119.741 120.500 -0.079 0.000 2.774 35 R HA 0.394 4.734 4.340 0.000 0.000 0.279 35 R C -1.609 174.610 176.300 -0.135 0.000 1.022 35 R CA -0.595 55.392 56.100 -0.188 0.000 0.855 35 R CB 1.451 31.589 30.300 -0.270 0.000 1.279 35 R HN 0.076 nan 8.270 nan 0.000 0.485 36 V N -1.118 118.672 119.914 -0.206 0.000 2.656 36 V HA 0.503 4.623 4.120 0.000 0.000 0.312 36 V C -0.078 176.031 176.094 0.025 0.000 1.181 36 V CA -0.698 61.580 62.300 -0.037 0.000 1.250 36 V CB -0.295 31.544 31.823 0.027 0.000 1.468 36 V HN 0.584 nan 8.190 nan 0.000 0.651 37 Y N 1.394 121.731 120.300 0.060 0.000 2.262 37 Y HA 0.615 5.165 4.550 0.000 0.000 0.368 37 Y C 1.329 177.265 175.900 0.060 0.000 1.352 37 Y CA 0.375 58.507 58.100 0.053 0.000 1.760 37 Y CB 1.186 39.666 38.460 0.035 0.000 1.627 37 Y HN 0.544 nan 8.280 nan 0.000 0.606 38 T N -1.423 113.284 114.554 0.256 0.000 2.991 38 T HA 0.468 4.818 4.350 0.000 0.000 0.303 38 T C -0.691 174.046 174.700 0.062 0.000 1.015 38 T CA -0.938 61.243 62.100 0.135 0.000 1.007 38 T CB 1.143 70.082 68.868 0.119 0.000 1.034 38 T HN 0.693 nan 8.240 nan 0.000 0.446 39 T N -0.466 114.113 114.554 0.041 0.000 2.938 39 T HA 0.803 5.153 4.350 0.000 0.000 0.285 39 T C 0.312 175.007 174.700 -0.009 0.000 1.028 39 T CA -0.562 61.540 62.100 0.002 0.000 1.005 39 T CB 1.430 70.297 68.868 -0.001 0.000 1.157 39 T HN 1.046 nan 8.240 nan 0.000 0.550 40 T N 0.252 114.794 114.554 -0.021 0.000 2.829 40 T HA 0.632 4.982 4.350 0.000 0.000 0.282 40 T C -2.350 172.330 174.700 -0.034 0.000 0.990 40 T CA -1.618 60.468 62.100 -0.024 0.000 1.028 40 T CB 0.841 69.696 68.868 -0.023 0.000 0.951 40 T HN 0.633 nan 8.240 nan 0.000 0.460 41 P HA 0.340 nan 4.420 nan 0.000 0.277 41 P C -0.314 176.964 177.300 -0.037 0.000 1.276 41 P CA -0.646 62.425 63.100 -0.049 0.000 0.788 41 P CB 1.024 32.690 31.700 -0.056 0.000 1.114 42 K N -0.197 120.181 120.400 -0.037 0.000 2.646 42 K HA 0.238 4.558 4.320 0.000 0.000 0.270 42 K C 0.432 177.017 176.600 -0.024 0.000 1.026 42 K CA -0.677 55.593 56.287 -0.029 0.000 1.043 42 K CB 0.024 32.506 32.500 -0.030 0.000 1.383 42 K HN 0.291 nan 8.250 nan 0.000 0.513 43 K N -0.351 120.037 120.400 -0.020 0.000 2.275 43 K HA -0.200 4.120 4.320 0.000 0.000 0.310 43 K C -1.796 174.795 176.600 -0.015 0.000 1.588 43 K CA 1.134 57.411 56.287 -0.016 0.000 0.826 43 K CB -1.810 30.681 32.500 -0.016 0.000 0.952 43 K HN 0.580 nan 8.250 nan 0.000 0.889 44 P HA -0.151 nan 4.420 nan 0.000 0.218 44 P C -0.170 177.124 177.300 -0.011 0.000 1.148 44 P CA 1.198 64.292 63.100 -0.010 0.000 0.822 44 P CB -0.304 31.391 31.700 -0.008 0.000 0.784 45 N N 0.772 119.464 118.700 -0.013 0.000 2.301 45 N HA 0.053 4.793 4.740 0.000 0.000 0.267 45 N C -0.349 175.152 175.510 -0.016 0.000 1.304 45 N CA 0.275 53.316 53.050 -0.015 0.000 0.851 45 N CB -0.131 38.343 38.487 -0.021 0.000 1.070 45 N HN 0.025 nan 8.380 nan 0.000 0.483 46 S N 1.314 117.007 115.700 -0.012 0.000 2.279 46 S HA 0.480 4.950 4.470 0.000 0.000 0.176 46 S C -0.492 174.103 174.600 -0.008 0.000 1.554 46 S CA -0.648 57.545 58.200 -0.011 0.000 1.242 46 S CB 0.943 64.137 63.200 -0.009 0.000 1.163 46 S HN 0.691 nan 8.310 nan 0.000 0.449 47 A N 1.943 124.758 122.820 -0.009 0.000 2.548 47 A HA 0.882 5.202 4.320 0.000 0.000 0.262 47 A C -0.880 176.705 177.584 0.002 0.000 1.271 47 A CA -0.690 51.346 52.037 -0.001 0.000 0.839 47 A CB 0.770 19.771 19.000 0.002 0.000 1.381 47 A HN 0.561 nan 8.150 nan 0.000 0.468 48 L N 1.090 122.322 121.223 0.015 0.000 2.709 48 L HA 0.320 4.660 4.340 0.000 0.000 0.236 48 L C 0.017 176.913 176.870 0.044 0.000 1.266 48 L CA -0.466 54.389 54.840 0.025 0.000 0.987 48 L CB 0.030 42.110 42.059 0.034 0.000 1.306 48 L HN 0.648 nan 8.230 nan 0.000 0.467 49 R N 1.501 122.015 120.500 0.023 0.000 2.566 49 R HA -0.045 4.295 4.340 0.000 0.000 0.273 49 R C -0.092 176.271 176.300 0.104 0.000 0.981 49 R CA 0.902 57.025 56.100 0.039 0.000 1.091 49 R CB 0.264 30.506 30.300 -0.097 0.000 0.924 49 R HN 0.243 nan 8.270 nan 0.000 0.411 50 K N 2.524 123.048 120.400 0.207 0.000 2.334 50 K HA 0.284 4.604 4.320 0.000 0.000 0.265 50 K C -0.708 175.992 176.600 0.167 0.000 1.039 50 K CA -0.550 55.810 56.287 0.123 0.000 0.920 50 K CB 1.294 33.766 32.500 -0.046 0.000 1.160 50 K HN 0.208 nan 8.250 nan 0.000 0.451 51 V N 1.032 121.038 119.914 0.153 0.000 3.345 51 V HA 0.526 4.646 4.120 0.000 0.000 0.308 51 V C -0.117 176.043 176.094 0.110 0.000 1.168 51 V CA -0.907 61.488 62.300 0.159 0.000 1.024 51 V CB 1.526 33.430 31.823 0.135 0.000 1.211 51 V HN 1.005 nan 8.190 nan 0.000 0.461 52 C N -0.001 119.361 119.300 0.103 0.000 3.198 52 C HA 0.486 4.946 4.460 0.000 0.000 0.438 52 C C -0.731 174.305 174.990 0.075 0.000 0.952 52 C CA -1.105 57.957 59.018 0.074 0.000 1.216 52 C CB 0.130 27.905 27.740 0.059 0.000 1.594 52 C HN 0.899 nan 8.230 nan 0.000 0.598 53 R N 1.780 122.316 120.500 0.060 0.000 2.590 53 R HA 0.580 4.920 4.340 0.000 0.000 0.274 53 R C 0.199 176.539 176.300 0.067 0.000 1.061 53 R CA 0.252 56.392 56.100 0.068 0.000 1.081 53 R CB 1.329 31.662 30.300 0.055 0.000 0.984 53 R HN 1.235 nan 8.270 nan 0.000 0.448 54 V N 0.543 120.513 119.914 0.093 0.000 2.789 54 V HA 0.503 4.623 4.120 0.000 0.000 0.311 54 V C -0.694 175.464 176.094 0.107 0.000 1.073 54 V CA -1.153 61.203 62.300 0.092 0.000 0.921 54 V CB 1.969 33.854 31.823 0.102 0.000 1.009 54 V HN 0.792 nan 8.190 nan 0.000 0.426 55 R N 4.503 125.059 120.500 0.093 0.000 2.522 55 R HA 0.587 4.927 4.340 0.000 0.000 0.290 55 R C -0.307 176.052 176.300 0.098 0.000 1.216 55 R CA -0.583 55.578 56.100 0.102 0.000 1.250 55 R CB 0.160 30.511 30.300 0.084 0.000 1.143 55 R HN 0.920 nan 8.270 nan 0.000 0.553 56 L N 2.059 123.355 121.223 0.122 0.000 2.498 56 L HA -0.075 4.265 4.340 0.000 0.000 0.293 56 L C 1.869 178.775 176.870 0.061 0.000 1.271 56 L CA 0.466 55.353 54.840 0.078 0.000 0.831 56 L CB 0.345 42.446 42.059 0.069 0.000 1.091 56 L HN 0.712 nan 8.230 nan 0.000 0.535 57 T N -2.587 111.975 114.554 0.014 0.000 3.007 57 T HA -0.108 4.242 4.350 0.000 0.000 0.270 57 T C 1.086 175.797 174.700 0.017 0.000 1.107 57 T CA 0.967 63.073 62.100 0.010 0.000 1.118 57 T CB -0.423 68.437 68.868 -0.014 0.000 0.889 57 T HN 0.756 nan 8.240 nan 0.000 0.506 58 N N 1.446 120.150 118.700 0.007 0.000 2.279 58 N HA 0.208 4.948 4.740 0.000 0.000 0.226 58 N C 0.970 176.612 175.510 0.220 0.000 1.126 58 N CA 0.182 53.252 53.050 0.034 0.000 0.846 58 N CB -0.424 37.984 38.487 -0.131 0.000 1.050 58 N HN 0.561 nan 8.380 nan 0.000 0.502 59 G N 0.482 109.408 108.800 0.210 0.000 2.370 59 G HA2 -0.250 3.710 3.960 0.000 0.000 0.295 59 G HA3 -0.250 3.710 3.960 0.000 0.000 0.295 59 G C -1.130 174.009 174.900 0.398 0.000 1.045 59 G CA -0.214 45.029 45.100 0.238 0.000 1.199 59 G HN 0.330 nan 8.290 nan 0.000 0.513 60 F N 0.382 120.358 119.950 0.043 0.000 2.518 60 F HA 0.406 4.933 4.527 0.000 0.000 0.323 60 F C 0.678 176.519 175.800 0.069 0.000 1.129 60 F CA -1.891 56.145 58.000 0.060 0.000 0.920 60 F CB 1.651 40.698 39.000 0.077 0.000 1.160 60 F HN 0.319 nan 8.300 nan 0.000 0.440 61 E N 3.778 124.037 120.200 0.097 0.000 2.028 61 E HA 0.325 4.675 4.350 0.000 0.000 0.275 61 E C -0.575 176.090 176.600 0.109 0.000 1.171 61 E CA -0.182 56.269 56.400 0.084 0.000 1.186 61 E CB 0.250 29.962 29.700 0.019 0.000 1.256 61 E HN 0.342 nan 8.360 nan 0.000 0.474 62 V N -0.332 119.698 119.914 0.194 0.000 2.732 62 V HA 0.685 4.805 4.120 0.000 0.000 0.310 62 V C 0.151 176.334 176.094 0.148 0.000 1.053 62 V CA -0.656 61.761 62.300 0.195 0.000 0.957 62 V CB 1.542 33.617 31.823 0.420 0.000 1.018 62 V HN 0.448 nan 8.190 nan 0.000 0.452 63 T N 0.865 115.466 114.554 0.078 0.000 2.797 63 T HA 0.678 5.028 4.350 0.000 0.000 0.279 63 T C -0.196 174.569 174.700 0.107 0.000 0.991 63 T CA -0.218 61.933 62.100 0.084 0.000 0.979 63 T CB 1.326 70.225 68.868 0.052 0.000 0.943 63 T HN 1.204 nan 8.240 nan 0.000 0.444 64 S N 2.457 118.253 115.700 0.160 0.000 2.607 64 S HA 0.576 5.046 4.470 0.000 0.000 0.303 64 S C -1.264 173.479 174.600 0.239 0.000 1.086 64 S CA -0.933 57.400 58.200 0.222 0.000 0.995 64 S CB 1.137 64.477 63.200 0.233 0.000 1.084 64 S HN 0.797 nan 8.310 nan 0.000 0.507 65 Y N 3.423 123.811 120.300 0.147 0.000 2.376 65 Y HA 0.587 5.137 4.550 0.000 0.000 0.325 65 Y C -0.347 175.512 175.900 -0.067 0.000 1.199 65 Y CA -1.160 56.973 58.100 0.055 0.000 1.206 65 Y CB 0.640 39.181 38.460 0.135 0.000 1.229 65 Y HN 0.452 nan 8.280 nan 0.000 0.480 66 I N 3.889 124.015 120.570 -0.739 0.000 2.488 66 I HA 0.316 4.486 4.170 0.000 0.000 0.299 66 I C 0.665 176.104 176.117 -1.131 0.000 0.984 66 I CA -0.317 60.531 61.300 -0.754 0.000 1.250 66 I CB 1.029 38.643 38.000 -0.644 0.000 1.389 66 I HN 0.800 nan 8.210 nan 0.000 0.488 67 G N 2.126 110.583 108.800 -0.572 0.000 2.437 67 G HA2 0.559 4.519 3.960 0.000 0.000 0.319 67 G HA3 0.559 4.519 3.960 0.000 0.000 0.319 67 G C 0.279 175.066 174.900 -0.188 0.000 1.158 67 G CA 0.129 45.038 45.100 -0.318 0.000 0.899 67 G HN 1.011 nan 8.290 nan 0.000 0.502 68 G N 0.658 109.297 108.800 -0.268 0.000 2.574 68 G HA2 -0.000 3.960 3.960 0.000 0.000 0.282 68 G HA3 -0.000 3.960 3.960 0.000 0.000 0.282 68 G C -0.246 174.529 174.900 -0.208 0.000 1.257 68 G CA 0.847 45.695 45.100 -0.420 0.000 0.956 68 G HN 1.139 nan 8.290 nan 0.000 0.560 69 E N -0.848 119.267 120.200 -0.143 0.000 2.383 69 E HA 0.598 4.948 4.350 0.000 0.000 0.275 69 E C 0.390 176.994 176.600 0.006 0.000 0.918 69 E CA 0.129 56.503 56.400 -0.043 0.000 0.764 69 E CB 1.218 30.891 29.700 -0.044 0.000 1.252 69 E HN 2.302 nan 8.360 nan 0.000 0.449 70 G N 1.456 110.299 108.800 0.072 0.000 2.142 70 G HA2 -0.261 3.699 3.960 0.000 0.000 0.225 70 G HA3 -0.261 3.699 3.960 0.000 0.000 0.225 70 G C 0.149 175.073 174.900 0.040 0.000 1.015 70 G CA 0.249 45.373 45.100 0.040 0.000 0.716 70 G HN 0.874 nan 8.290 nan 0.000 0.508 71 H N 0.603 119.649 119.070 -0.040 0.000 2.703 71 H HA 0.441 4.997 4.556 0.000 0.000 0.377 71 H C 0.915 176.228 175.328 -0.026 0.000 1.392 71 H CA 0.669 56.695 56.048 -0.037 0.000 1.458 71 H CB 0.595 30.327 29.762 -0.050 0.000 1.529 71 H HN 0.433 nan 8.280 nan 0.000 0.619 72 N N 0.717 119.302 118.700 -0.192 0.000 2.014 72 N HA 0.187 4.927 4.740 0.000 0.000 0.135 72 N C -0.379 175.028 175.510 -0.171 0.000 1.468 72 N CA -0.340 52.572 53.050 -0.230 0.000 1.088 72 N CB 0.443 38.874 38.487 -0.093 0.000 1.197 72 N HN 0.653 nan 8.380 nan 0.000 0.312 73 L N -0.158 121.032 121.223 -0.056 0.000 0.651 73 L HA -0.257 4.083 4.340 0.000 0.000 0.358 73 L C -0.106 176.732 176.870 -0.053 0.000 1.004 73 L CA 0.178 55.010 54.840 -0.014 0.000 1.222 73 L CB -0.892 41.208 42.059 0.067 0.000 0.111 73 L HN 0.630 nan 8.230 nan 0.000 0.117 74 Q N 1.849 121.610 119.800 -0.065 0.000 3.046 74 Q HA 0.226 4.566 4.340 0.000 0.000 0.211 74 Q C 0.786 176.686 176.000 -0.167 0.000 1.153 74 Q CA 0.196 55.933 55.803 -0.111 0.000 0.326 74 Q CB 0.170 28.841 28.738 -0.112 0.000 5.660 74 Q HN 0.762 nan 8.270 nan 0.000 0.312 75 E N -0.587 119.440 120.200 -0.288 0.000 2.413 75 E HA 0.115 4.465 4.350 0.000 0.000 0.203 75 E C -0.215 176.055 176.600 -0.550 0.000 0.957 75 E CA 0.508 56.623 56.400 -0.475 0.000 0.950 75 E CB 0.545 29.835 29.700 -0.682 0.000 0.957 75 E HN 0.308 nan 8.360 nan 0.000 0.497 76 H N 0.294 119.357 119.070 -0.012 0.000 2.511 76 H HA 0.477 5.033 4.556 0.000 0.000 0.228 76 H C -0.792 174.535 175.328 -0.001 0.000 1.424 76 H CA -0.668 55.377 56.048 -0.004 0.000 1.321 76 H CB 0.362 30.121 29.762 -0.005 0.000 1.720 76 H HN -0.099 nan 8.280 nan 0.000 0.512 77 S N 1.587 117.325 115.700 0.064 0.000 2.528 77 S HA 0.173 4.643 4.470 0.000 0.000 0.303 77 S C 0.725 175.352 174.600 0.046 0.000 1.123 77 S CA -0.567 57.660 58.200 0.045 0.000 1.138 77 S CB 1.252 64.464 63.200 0.021 0.000 0.984 77 S HN 0.174 nan 8.310 nan 0.000 0.474 78 V N 6.226 126.168 119.914 0.046 0.000 2.442 78 V HA 0.012 4.132 4.120 0.000 0.000 0.272 78 V C 0.588 176.699 176.094 0.028 0.000 0.989 78 V CA 0.476 62.797 62.300 0.036 0.000 1.123 78 V CB -1.467 30.373 31.823 0.027 0.000 1.008 78 V HN 0.739 nan 8.190 nan 0.000 0.469 79 I N 3.120 123.708 120.570 0.030 0.000 3.449 79 I HA 0.825 4.995 4.170 0.000 0.000 0.294 79 I C -0.813 175.314 176.117 0.018 0.000 1.163 79 I CA -1.330 59.985 61.300 0.025 0.000 1.010 79 I CB 2.046 40.066 38.000 0.033 0.000 1.307 79 I HN 0.361 nan 8.210 nan 0.000 0.518 80 L N 2.639 123.870 121.223 0.014 0.000 2.404 80 L HA 0.531 4.871 4.340 0.000 0.000 0.272 80 L C -0.916 175.958 176.870 0.007 0.000 0.980 80 L CA -0.448 54.393 54.840 0.002 0.000 0.836 80 L CB 1.365 43.420 42.059 -0.007 0.000 1.238 80 L HN 0.407 nan 8.230 nan 0.000 0.408 81 I N 4.635 125.205 120.570 -0.000 0.000 2.529 81 I HA 0.211 4.381 4.170 0.000 0.000 0.284 81 I C 1.306 177.408 176.117 -0.025 0.000 1.082 81 I CA 0.274 61.580 61.300 0.010 0.000 1.406 81 I CB 1.127 39.117 38.000 -0.017 0.000 1.405 81 I HN 0.823 nan 8.210 nan 0.000 0.548 82 R N 3.965 124.481 120.500 0.026 0.000 2.146 82 R HA 0.220 4.560 4.340 0.000 0.000 0.206 82 R C 0.481 176.770 176.300 -0.018 0.000 1.049 82 R CA 0.823 56.929 56.100 0.010 0.000 1.029 82 R CB 0.360 30.697 30.300 0.061 0.000 0.949 82 R HN 0.915 nan 8.270 nan 0.000 0.471 83 G N -0.708 108.114 108.800 0.038 0.000 3.439 83 G HA2 0.161 4.121 3.960 0.000 0.000 0.684 83 G HA3 0.161 4.121 3.960 0.000 0.000 0.684 83 G C -0.263 174.678 174.900 0.068 0.000 1.005 83 G CA -0.391 44.738 45.100 0.049 0.000 0.837 83 G HN 0.660 nan 8.290 nan 0.000 0.470 84 G N 2.224 111.067 108.800 0.072 0.000 1.824 84 G HA2 0.576 4.536 3.960 0.000 0.000 0.294 84 G HA3 0.576 4.536 3.960 0.000 0.000 0.294 84 G C -0.021 174.723 174.900 -0.261 0.000 1.796 84 G CA -0.471 44.539 45.100 -0.149 0.000 0.919 84 G HN 0.765 nan 8.290 nan 0.000 0.595 85 R N -0.147 120.286 120.500 -0.112 0.000 2.873 85 R HA 0.302 4.642 4.340 0.000 0.000 0.267 85 R C -0.205 176.023 176.300 -0.120 0.000 1.009 85 R CA 0.097 56.135 56.100 -0.104 0.000 1.152 85 R CB 0.684 30.946 30.300 -0.063 0.000 1.047 85 R HN 0.252 nan 8.270 nan 0.000 0.470 86 V N 1.919 121.793 119.914 -0.068 0.000 2.419 86 V HA 0.110 4.230 4.120 0.000 0.000 0.287 86 V C 0.103 176.162 176.094 -0.057 0.000 1.017 86 V CA -0.709 61.567 62.300 -0.041 0.000 0.844 86 V CB 1.346 33.136 31.823 -0.056 0.000 1.011 86 V HN 0.641 nan 8.190 nan 0.000 0.429 87 K N 3.255 123.632 120.400 -0.039 0.000 2.199 87 K HA 0.141 4.461 4.320 0.000 0.000 0.226 87 K C -0.035 176.537 176.600 -0.046 0.000 1.237 87 K CA 0.600 56.865 56.287 -0.037 0.000 1.170 87 K CB -0.183 32.305 32.500 -0.021 0.000 1.418 87 K HN 0.803 nan 8.250 nan 0.000 0.255 88 D N 0.687 121.048 120.400 -0.064 0.000 2.756 88 D HA 0.043 4.683 4.640 0.000 0.000 0.661 88 D C -1.403 174.846 176.300 -0.084 0.000 0.574 88 D CA -0.177 53.780 54.000 -0.072 0.000 1.160 88 D CB 0.259 41.007 40.800 -0.086 0.000 1.400 88 D HN 0.202 nan 8.370 nan 0.000 0.314 89 L N 2.825 123.991 121.223 -0.096 0.000 2.345 89 L HA 0.460 4.800 4.340 0.000 0.000 0.274 89 L C -2.338 174.493 176.870 -0.065 0.000 0.999 89 L CA -1.453 53.334 54.840 -0.089 0.000 0.849 89 L CB 1.127 43.113 42.059 -0.123 0.000 1.220 89 L HN -0.076 nan 8.230 nan 0.000 0.422 90 P HA 0.233 nan 4.420 nan 0.000 0.263 90 P C 0.748 178.023 177.300 -0.043 0.000 1.601 90 P CA 0.465 63.538 63.100 -0.044 0.000 1.161 90 P CB 0.852 32.531 31.700 -0.035 0.000 1.730 91 G N 1.976 110.743 108.800 -0.055 0.000 3.110 91 G HA2 -0.142 3.818 3.960 0.000 0.000 0.205 91 G HA3 -0.142 3.818 3.960 0.000 0.000 0.205 91 G C -0.286 174.564 174.900 -0.084 0.000 1.019 91 G CA -0.438 44.626 45.100 -0.059 0.000 0.826 91 G HN 0.359 nan 8.290 nan 0.000 0.481 92 V N 2.564 122.436 119.914 -0.070 0.000 2.405 92 V HA 0.453 4.574 4.120 0.000 0.000 0.264 92 V C 1.143 177.162 176.094 -0.124 0.000 1.048 92 V CA 0.370 62.632 62.300 -0.063 0.000 0.966 92 V CB 0.933 32.758 31.823 0.003 0.000 1.015 92 V HN 0.476 nan 8.190 nan 0.000 0.477 93 R N 3.056 123.387 120.500 -0.282 0.000 2.373 93 R HA 0.366 4.706 4.340 0.000 0.000 0.221 93 R C -0.105 176.063 176.300 -0.220 0.000 0.893 93 R CA 0.051 55.941 56.100 -0.351 0.000 1.049 93 R CB -0.006 29.959 30.300 -0.559 0.000 1.119 93 R HN 0.645 nan 8.270 nan 0.000 0.535 94 Y N -1.032 119.296 120.300 0.047 0.000 2.693 94 Y HA 0.547 5.097 4.550 0.000 0.000 0.331 94 Y C 0.303 176.315 175.900 0.187 0.000 1.092 94 Y CA -1.467 56.664 58.100 0.053 0.000 1.131 94 Y CB 1.699 40.202 38.460 0.072 0.000 1.318 94 Y HN -0.176 nan 8.280 nan 0.000 0.510 95 H N -0.942 118.281 119.070 0.255 0.000 2.907 95 H HA 0.435 4.991 4.556 0.000 0.000 0.361 95 H C -1.159 174.222 175.328 0.088 0.000 1.194 95 H CA -1.141 54.999 56.048 0.155 0.000 1.152 95 H CB 2.528 32.359 29.762 0.114 0.000 1.867 95 H HN 0.610 nan 8.280 nan 0.000 0.561 96 T N -0.533 114.088 114.554 0.111 0.000 2.791 96 T HA 0.253 4.603 4.350 0.000 0.000 0.288 96 T C 0.064 174.762 174.700 -0.004 0.000 0.999 96 T CA -1.053 61.071 62.100 0.039 0.000 0.952 96 T CB 0.419 69.290 68.868 0.004 0.000 0.938 96 T HN 0.458 nan 8.240 nan 0.000 0.444 97 V N 1.454 121.373 119.914 0.008 0.000 2.500 97 V HA 0.193 4.313 4.120 0.000 0.000 0.267 97 V C 0.954 177.039 176.094 -0.015 0.000 0.977 97 V CA -0.419 61.874 62.300 -0.012 0.000 1.151 97 V CB -1.078 30.739 31.823 -0.011 0.000 1.013 97 V HN 0.869 nan 8.190 nan 0.000 0.467 98 R N 4.715 125.201 120.500 -0.022 0.000 4.045 98 R HA 0.390 4.730 4.340 0.000 0.000 0.174 98 R C 1.131 177.441 176.300 0.016 0.000 1.805 98 R CA 0.787 56.892 56.100 0.008 0.000 1.368 98 R CB -0.580 29.755 30.300 0.058 0.000 1.362 98 R HN 1.081 nan 8.270 nan 0.000 0.777 99 G N -0.850 107.955 108.800 0.007 0.000 4.276 99 G HA2 0.095 4.055 3.960 0.000 0.000 0.178 99 G HA3 0.095 4.055 3.960 0.000 0.000 0.178 99 G C -0.024 174.878 174.900 0.003 0.000 0.785 99 G CA 0.087 45.192 45.100 0.007 0.000 0.853 99 G HN 0.576 nan 8.290 nan 0.000 0.428 100 A N 0.554 123.374 122.820 -0.000 0.000 2.257 100 A HA 0.829 5.149 4.320 0.000 0.000 0.290 100 A C 1.522 179.108 177.584 0.004 0.000 1.201 100 A CA 0.156 52.192 52.037 -0.001 0.000 0.863 100 A CB -0.034 18.963 19.000 -0.005 0.000 1.256 100 A HN 0.947 nan 8.150 nan 0.000 0.506 101 L N -1.246 119.979 121.223 0.003 0.000 5.169 101 L HA -0.404 3.936 4.340 0.000 0.000 0.053 101 L C 1.439 178.314 176.870 0.009 0.000 2.241 101 L CA 1.559 56.403 54.840 0.006 0.000 1.901 101 L CB -0.910 41.154 42.059 0.008 0.000 2.491 101 L HN 0.798 nan 8.230 nan 0.000 0.829 102 D N -0.173 120.235 120.400 0.013 0.000 2.224 102 D HA -0.024 4.616 4.640 0.000 0.000 0.205 102 D C 1.077 177.388 176.300 0.017 0.000 0.965 102 D CA 1.393 55.402 54.000 0.015 0.000 0.852 102 D CB -0.317 40.495 40.800 0.020 0.000 0.947 102 D HN 0.634 nan 8.370 nan 0.000 0.494 103 C N 3.018 122.330 119.300 0.020 0.000 2.758 103 C HA 0.352 4.812 4.460 0.000 0.000 0.384 103 C C 1.639 176.641 174.990 0.021 0.000 1.197 103 C CA -1.559 57.473 59.018 0.024 0.000 1.337 103 C CB -2.111 25.640 27.740 0.019 0.000 1.996 103 C HN 0.121 nan 8.230 nan 0.000 0.579 104 S N 3.644 119.358 115.700 0.023 0.000 2.629 104 S HA 0.583 5.053 4.470 0.000 0.000 0.250 104 S C 0.410 175.027 174.600 0.029 0.000 1.318 104 S CA 0.357 58.569 58.200 0.021 0.000 0.970 104 S CB 0.100 63.309 63.200 0.015 0.000 0.996 104 S HN 1.545 nan 8.310 nan 0.000 0.563 105 G N -0.980 107.838 108.800 0.031 0.000 2.591 105 G HA2 0.546 4.506 3.960 0.000 0.000 0.306 105 G HA3 0.546 4.506 3.960 0.000 0.000 0.306 105 G C -0.811 174.115 174.900 0.044 0.000 1.334 105 G CA -0.891 44.239 45.100 0.049 0.000 0.981 105 G HN 0.781 nan 8.290 nan 0.000 0.491 106 V N 2.547 122.493 119.914 0.053 0.000 2.843 106 V HA 0.056 4.176 4.120 0.000 0.000 0.305 106 V C 0.834 176.934 176.094 0.010 0.000 1.120 106 V CA 0.219 62.525 62.300 0.010 0.000 1.254 106 V CB 0.763 32.555 31.823 -0.051 0.000 0.901 106 V HN 0.844 nan 8.190 nan 0.000 0.503 107 K N 3.703 124.100 120.400 -0.004 0.000 2.123 107 K HA 0.262 4.582 4.320 0.000 0.000 0.248 107 K C 0.051 176.645 176.600 -0.010 0.000 0.969 107 K CA -0.210 56.076 56.287 -0.002 0.000 0.882 107 K CB 1.461 33.959 32.500 -0.004 0.000 1.080 107 K HN 0.690 nan 8.250 nan 0.000 0.441 108 D N -0.070 120.327 120.400 -0.004 0.000 2.911 108 D HA -0.137 4.503 4.640 0.000 0.000 0.199 108 D C -0.529 175.767 176.300 -0.006 0.000 1.041 108 D CA 0.914 54.910 54.000 -0.006 0.000 1.013 108 D CB -0.403 40.390 40.800 -0.012 0.000 1.093 108 D HN 0.598 nan 8.370 nan 0.000 0.431 109 R N 0.200 120.699 120.500 -0.001 0.000 2.390 109 R HA 0.350 4.690 4.340 0.000 0.000 0.291 109 R C 1.086 177.401 176.300 0.025 0.000 1.070 109 R CA 0.159 56.264 56.100 0.008 0.000 1.014 109 R CB 1.115 31.428 30.300 0.021 0.000 1.007 109 R HN -0.076 nan 8.270 nan 0.000 0.466 110 K N 1.211 121.627 120.400 0.027 0.000 2.493 110 K HA 0.071 4.391 4.320 0.000 0.000 0.201 110 K C 1.380 178.002 176.600 0.037 0.000 1.355 110 K CA 0.197 56.501 56.287 0.028 0.000 0.953 110 K CB 0.134 32.645 32.500 0.017 0.000 1.316 110 K HN 0.323 nan 8.250 nan 0.000 0.522 111 Q N 0.997 120.822 119.800 0.042 0.000 1.596 111 Q HA 0.120 4.460 4.340 0.000 0.000 0.476 111 Q C 0.450 176.491 176.000 0.068 0.000 0.959 111 Q CA 1.702 57.534 55.803 0.049 0.000 0.901 111 Q CB -0.332 28.436 28.738 0.049 0.000 0.932 111 Q HN 0.293 nan 8.270 nan 0.000 0.389 112 A N 0.883 123.768 122.820 0.108 0.000 2.863 112 A HA -0.002 4.318 4.320 0.000 0.000 0.246 112 A C 0.958 178.625 177.584 0.139 0.000 1.772 112 A CA 0.204 52.317 52.037 0.126 0.000 1.456 112 A CB -0.649 18.477 19.000 0.209 0.000 0.930 112 A HN 0.374 nan 8.150 nan 0.000 0.630 113 R N -0.062 120.491 120.500 0.089 0.000 2.094 113 R HA -0.158 4.182 4.340 0.000 0.000 0.239 113 R C 2.554 178.877 176.300 0.040 0.000 1.137 113 R CA 1.718 57.863 56.100 0.076 0.000 0.943 113 R CB -0.349 29.978 30.300 0.045 0.000 0.850 113 R HN 0.647 nan 8.270 nan 0.000 0.433 114 S N 0.617 116.319 115.700 0.004 0.000 2.381 114 S HA -0.179 4.291 4.470 0.000 0.000 0.230 114 S C 0.472 175.023 174.600 -0.081 0.000 1.052 114 S CA 1.432 59.613 58.200 -0.030 0.000 1.068 114 S CB -0.039 63.139 63.200 -0.037 0.000 0.918 114 S HN 0.195 nan 8.310 nan 0.000 0.448 115 K N -0.409 119.894 120.400 -0.162 0.000 2.154 115 K HA 0.284 4.604 4.320 0.000 0.000 0.264 115 K C -0.306 176.072 176.600 -0.370 0.000 1.008 115 K CA 0.033 56.060 56.287 -0.435 0.000 0.937 115 K CB 0.195 32.233 32.500 -0.768 0.000 1.002 115 K HN 0.463 nan 8.250 nan 0.000 0.469 116 Y N -0.992 119.292 120.300 -0.026 0.000 4.272 116 Y HA -0.232 4.318 4.550 0.000 0.000 0.232 116 Y C 0.738 176.623 175.900 -0.025 0.000 1.149 116 Y CA 0.217 58.294 58.100 -0.037 0.000 1.961 116 Y CB -2.425 36.013 38.460 -0.036 0.000 1.611 116 Y HN 0.999 nan 8.280 nan 0.000 0.682 117 G N 0.494 109.319 108.800 0.041 0.000 2.528 117 G HA2 0.007 3.967 3.960 0.000 0.000 0.231 117 G HA3 0.007 3.967 3.960 0.000 0.000 0.231 117 G C -0.580 174.348 174.900 0.047 0.000 0.143 117 G CA 0.336 45.454 45.100 0.030 0.000 1.122 117 G HN 0.843 nan 8.290 nan 0.000 0.525 118 V N 4.423 124.360 119.914 0.038 0.000 2.653 118 V HA 0.280 4.400 4.120 0.000 0.000 0.298 118 V C 0.114 176.222 176.094 0.023 0.000 1.097 118 V CA -1.447 60.875 62.300 0.036 0.000 0.908 118 V CB 1.889 33.744 31.823 0.053 0.000 1.024 118 V HN 0.751 nan 8.190 nan 0.000 0.435 119 K N 2.385 122.794 120.400 0.016 0.000 2.380 119 K HA 0.224 4.544 4.320 0.000 0.000 0.267 119 K C 0.365 176.972 176.600 0.012 0.000 0.990 119 K CA -0.467 55.827 56.287 0.011 0.000 0.946 119 K CB 0.621 33.126 32.500 0.008 0.000 0.937 119 K HN 0.738 nan 8.250 nan 0.000 0.491 120 R N 3.464 123.969 120.500 0.009 0.000 2.583 120 R HA -0.019 4.321 4.340 0.000 0.000 0.274 120 R C -1.695 174.611 176.300 0.009 0.000 0.998 120 R CA -0.220 55.886 56.100 0.009 0.000 1.081 120 R CB -0.183 30.120 30.300 0.007 0.000 0.940 120 R HN 0.428 nan 8.270 nan 0.000 0.413 121 P HA 0.075 nan 4.420 nan 0.000 0.336 121 P C -1.267 176.037 177.300 0.006 0.000 1.435 121 P CA 0.313 63.418 63.100 0.008 0.000 0.860 121 P CB 0.140 31.845 31.700 0.009 0.000 2.095 122 K N -1.585 118.818 120.400 0.005 0.000 2.739 122 K HA 0.803 5.123 4.320 0.000 0.000 0.288 122 K C -0.989 175.613 176.600 0.004 0.000 1.142 122 K CA -0.538 55.751 56.287 0.004 0.000 1.060 122 K CB 0.881 33.383 32.500 0.003 0.000 1.338 122 K HN 0.649 nan 8.250 nan 0.000 0.514 123 A N 0.000 122.822 122.820 0.004 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.039 52.037 0.003 0.000 0.836 123 A CB 0.000 19.002 19.000 0.004 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486