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 1qvf_1_S DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.488 121.887 120.400 -0.001 0.000 2.361 2 K HA 0.179 4.499 4.320 0.000 0.000 0.194 2 K C 0.043 176.643 176.600 -0.001 0.000 1.032 2 K CA -0.243 56.043 56.287 -0.001 0.000 1.048 2 K CB 0.113 32.613 32.500 -0.000 0.000 0.842 2 K HN 0.647 nan 8.250 nan 0.000 0.526 3 Q N 2.067 121.867 119.800 -0.001 0.000 2.286 3 Q HA 0.084 4.425 4.340 0.000 0.000 0.267 3 Q C -2.041 173.958 176.000 -0.002 0.000 1.028 3 Q CA -1.772 54.030 55.803 -0.001 0.000 0.901 3 Q CB 0.943 29.680 28.738 -0.001 0.000 1.183 3 Q HN -0.019 nan 8.270 nan 0.000 0.392 4 P HA -0.234 nan 4.420 nan 0.000 0.216 4 P C 0.353 177.651 177.300 -0.003 0.000 1.154 4 P CA 1.324 64.423 63.100 -0.002 0.000 0.865 4 P CB 0.315 32.014 31.700 -0.001 0.000 0.789 5 D N -0.885 119.514 120.400 -0.002 0.000 2.123 5 D HA -0.144 4.496 4.640 0.000 0.000 0.196 5 D C 1.859 178.157 176.300 -0.003 0.000 0.992 5 D CA 1.187 55.186 54.000 -0.003 0.000 0.833 5 D CB -0.396 40.402 40.800 -0.002 0.000 0.954 5 D HN 0.193 nan 8.370 nan 0.000 0.455 6 K N 0.043 120.441 120.400 -0.003 0.000 2.097 6 K HA -0.081 4.239 4.320 0.000 0.000 0.205 6 K C 2.150 178.747 176.600 -0.005 0.000 1.050 6 K CA 0.642 56.927 56.287 -0.004 0.000 0.938 6 K CB 0.050 32.548 32.500 -0.003 0.000 0.718 6 K HN 0.129 nan 8.250 nan 0.000 0.442 7 Q N 0.791 120.588 119.800 -0.005 0.000 2.030 7 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 7 Q C 2.102 178.097 176.000 -0.008 0.000 0.986 7 Q CA 1.582 57.381 55.803 -0.006 0.000 0.843 7 Q CB -0.196 28.538 28.738 -0.005 0.000 0.904 7 Q HN 0.322 nan 8.270 nan 0.000 0.420 8 R N 0.587 121.083 120.500 -0.007 0.000 2.096 8 R HA -0.120 4.220 4.340 0.000 0.000 0.235 8 R C 2.367 178.661 176.300 -0.010 0.000 1.127 8 R CA 1.333 57.428 56.100 -0.008 0.000 0.968 8 R CB -0.254 30.043 30.300 -0.006 0.000 0.861 8 R HN 0.188 nan 8.270 nan 0.000 0.440 9 K N 1.272 121.667 120.400 -0.008 0.000 2.002 9 K HA -0.151 4.169 4.320 0.000 0.000 0.209 9 K C 2.232 178.824 176.600 -0.013 0.000 1.048 9 K CA 2.045 58.327 56.287 -0.009 0.000 0.930 9 K CB -0.114 32.382 32.500 -0.007 0.000 0.714 9 K HN 0.170 nan 8.250 nan 0.000 0.438 10 S N 0.220 115.912 115.700 -0.013 0.000 2.419 10 S HA -0.199 4.271 4.470 0.000 0.000 0.233 10 S C 1.942 176.527 174.600 -0.025 0.000 1.016 10 S CA 1.189 59.379 58.200 -0.017 0.000 0.974 10 S CB -0.294 62.896 63.200 -0.016 0.000 0.786 10 S HN 0.448 nan 8.310 nan 0.000 0.492 11 Q N 0.401 120.188 119.800 -0.022 0.000 2.137 11 Q HA 0.154 4.494 4.340 0.000 0.000 0.198 11 Q C 2.459 178.442 176.000 -0.028 0.000 0.960 11 Q CA 0.769 56.556 55.803 -0.026 0.000 0.847 11 Q CB -0.079 28.647 28.738 -0.020 0.000 0.915 11 Q HN 0.528 nan 8.270 nan 0.000 0.448 12 R N 0.093 120.580 120.500 -0.022 0.000 2.200 12 R HA 0.062 4.402 4.340 0.000 0.000 0.208 12 R C 1.321 177.607 176.300 -0.023 0.000 1.033 12 R CA 0.599 56.687 56.100 -0.021 0.000 1.000 12 R CB 0.352 30.643 30.300 -0.015 0.000 0.906 12 R HN 0.062 nan 8.270 nan 0.000 0.462 13 R N -0.509 119.977 120.500 -0.023 0.000 2.437 13 R HA 0.273 4.613 4.340 0.000 0.000 0.257 13 R C -0.021 176.263 176.300 -0.028 0.000 0.927 13 R CA -0.152 55.936 56.100 -0.021 0.000 1.078 13 R CB 1.072 31.363 30.300 -0.014 0.000 1.161 13 R HN -0.023 nan 8.270 nan 0.000 0.529 14 A N 3.258 126.053 122.820 -0.042 0.000 2.567 14 A HA 0.163 4.483 4.320 0.000 0.000 0.240 14 A C -2.096 175.447 177.584 -0.069 0.000 1.053 14 A CA -0.774 51.224 52.037 -0.065 0.000 0.755 14 A CB -0.152 18.795 19.000 -0.088 0.000 0.978 14 A HN -0.049 nan 8.150 nan 0.000 0.507 15 P HA 0.062 nan 4.420 nan 0.000 0.270 15 P C 1.220 178.490 177.300 -0.049 0.000 1.223 15 P CA -0.416 62.680 63.100 -0.007 0.000 0.785 15 P CB 0.417 32.175 31.700 0.096 0.000 0.923 16 L N 1.413 122.637 121.223 0.002 0.000 2.034 16 L HA -0.293 4.047 4.340 0.000 0.000 0.217 16 L C 2.468 179.264 176.870 -0.123 0.000 1.077 16 L CA 1.932 56.739 54.840 -0.055 0.000 0.769 16 L CB -0.919 41.133 42.059 -0.013 0.000 0.890 16 L HN 0.679 nan 8.230 nan 0.000 0.435 17 H N -0.761 118.260 119.070 -0.081 0.000 2.524 17 H HA -0.086 4.470 4.556 0.000 0.000 0.282 17 H C 1.363 176.706 175.328 0.025 0.000 1.016 17 H CA 1.026 57.075 56.048 0.002 0.000 1.270 17 H CB -0.265 29.552 29.762 0.091 0.000 1.394 17 H HN 0.507 nan 8.280 nan 0.000 0.568 18 E N 0.614 120.459 120.200 -0.593 0.000 2.479 18 E HA 0.090 4.440 4.350 0.000 0.000 0.193 18 E C 1.613 178.085 176.600 -0.214 0.000 1.049 18 E CA -0.246 55.899 56.400 -0.424 0.000 0.870 18 E CB 0.350 29.792 29.700 -0.430 0.000 0.944 18 E HN 0.459 nan 8.360 nan 0.000 0.492 19 R N -0.365 119.992 120.500 -0.239 0.000 2.280 19 R HA 0.062 4.402 4.340 0.000 0.000 0.195 19 R C 1.533 177.742 176.300 -0.153 0.000 0.935 19 R CA 0.122 56.109 56.100 -0.188 0.000 1.033 19 R CB 0.154 30.334 30.300 -0.199 0.000 0.964 19 R HN 0.249 nan 8.270 nan 0.000 0.489 20 H N 2.110 121.154 119.070 -0.044 0.000 2.352 20 H HA -0.134 4.422 4.556 0.000 0.000 0.299 20 H C 1.710 177.020 175.328 -0.030 0.000 1.097 20 H CA 1.569 57.601 56.048 -0.027 0.000 1.311 20 H CB 0.086 29.839 29.762 -0.015 0.000 1.377 20 H HN 0.260 nan 8.280 nan 0.000 0.504 21 K N 1.074 121.521 120.400 0.078 0.000 2.515 21 K HA -0.103 4.217 4.320 0.000 0.000 0.196 21 K C 1.429 178.034 176.600 0.009 0.000 1.038 21 K CA 1.062 57.368 56.287 0.032 0.000 0.967 21 K CB -0.003 32.503 32.500 0.010 0.000 0.780 21 K HN 0.347 nan 8.250 nan 0.000 0.483 22 Q N 0.946 120.744 119.800 -0.004 0.000 2.408 22 Q HA 0.031 4.371 4.340 0.000 0.000 0.205 22 Q C 0.802 176.800 176.000 -0.002 0.000 0.919 22 Q CA 0.441 56.237 55.803 -0.012 0.000 0.932 22 Q CB 0.924 29.644 28.738 -0.029 0.000 1.058 22 Q HN 0.337 nan 8.270 nan 0.000 0.517 23 V N -1.732 118.188 119.914 0.011 0.000 2.933 23 V HA 0.373 4.493 4.120 0.000 0.000 0.374 23 V C -0.050 176.057 176.094 0.020 0.000 1.321 23 V CA -0.568 61.741 62.300 0.016 0.000 1.290 23 V CB -0.318 31.517 31.823 0.022 0.000 1.346 23 V HN 0.061 nan 8.190 nan 0.000 0.560 24 R N 1.283 121.793 120.500 0.016 0.000 2.500 24 R HA 0.885 5.225 4.340 0.000 0.000 0.277 24 R C -0.154 176.150 176.300 0.007 0.000 1.026 24 R CA 0.264 56.370 56.100 0.011 0.000 1.058 24 R CB 1.921 32.227 30.300 0.010 0.000 1.078 24 R HN 0.573 nan 8.270 nan 0.000 0.509 25 A N 0.986 123.808 122.820 0.005 0.000 2.498 25 A HA 0.409 4.729 4.320 0.000 0.000 0.298 25 A C -0.470 177.118 177.584 0.007 0.000 1.075 25 A CA -0.618 51.423 52.037 0.006 0.000 0.714 25 A CB 1.899 20.903 19.000 0.006 0.000 1.299 25 A HN 0.561 nan 8.150 nan 0.000 0.407 26 T N 1.036 115.596 114.554 0.010 0.000 2.900 26 T HA 0.440 4.790 4.350 0.000 0.000 0.307 26 T C -0.037 174.672 174.700 0.016 0.000 1.065 26 T CA 0.321 62.429 62.100 0.013 0.000 1.105 26 T CB -0.386 68.491 68.868 0.015 0.000 0.979 26 T HN 0.397 nan 8.240 nan 0.000 0.544 27 L N 3.347 124.583 121.223 0.021 0.000 2.334 27 L HA 0.426 4.766 4.340 0.000 0.000 0.275 27 L C 1.012 177.902 176.870 0.033 0.000 1.036 27 L CA -0.973 53.885 54.840 0.029 0.000 0.807 27 L CB 1.685 43.770 42.059 0.043 0.000 1.231 27 L HN 0.777 nan 8.230 nan 0.000 0.438 28 S N 1.161 116.882 115.700 0.035 0.000 2.569 28 S HA 0.094 4.564 4.470 0.000 0.000 0.274 28 S C 1.210 175.830 174.600 0.034 0.000 1.353 28 S CA -0.052 58.167 58.200 0.032 0.000 1.023 28 S CB 1.133 64.353 63.200 0.033 0.000 0.876 28 S HN 0.736 nan 8.310 nan 0.000 0.540 29 A N 1.508 124.344 122.820 0.026 0.000 1.917 29 A HA -0.165 4.155 4.320 0.000 0.000 0.219 29 A C 1.891 179.489 177.584 0.024 0.000 1.182 29 A CA 1.890 53.941 52.037 0.022 0.000 0.633 29 A CB -1.111 17.898 19.000 0.016 0.000 0.819 29 A HN 0.916 nan 8.150 nan 0.000 0.448 30 D N 0.046 120.460 120.400 0.024 0.000 2.092 30 D HA -0.137 4.503 4.640 0.000 0.000 0.193 30 D C 1.991 178.310 176.300 0.033 0.000 0.994 30 D CA 1.332 55.343 54.000 0.020 0.000 0.828 30 D CB -0.405 40.406 40.800 0.020 0.000 0.963 30 D HN 0.472 nan 8.370 nan 0.000 0.450 31 L N 0.546 121.811 121.223 0.070 0.000 2.083 31 L HA -0.123 4.217 4.340 0.000 0.000 0.209 31 L C 2.666 179.630 176.870 0.156 0.000 1.083 31 L CA 0.971 55.898 54.840 0.145 0.000 0.752 31 L CB -0.239 41.910 42.059 0.149 0.000 0.899 31 L HN -0.044 nan 8.230 nan 0.000 0.433 32 R N -0.167 120.388 120.500 0.092 0.000 2.081 32 R HA -0.215 4.125 4.340 0.000 0.000 0.235 32 R C 2.222 178.556 176.300 0.057 0.000 1.131 32 R CA 1.546 57.693 56.100 0.078 0.000 0.960 32 R CB -0.301 30.027 30.300 0.047 0.000 0.856 32 R HN 0.231 nan 8.270 nan 0.000 0.436 33 E N 1.331 121.546 120.200 0.025 0.000 2.031 33 E HA -0.221 4.129 4.350 0.000 0.000 0.193 33 E C 1.790 178.361 176.600 -0.049 0.000 0.994 33 E CA 1.625 58.021 56.400 -0.008 0.000 0.800 33 E CB -0.093 29.597 29.700 -0.016 0.000 0.752 33 E HN 0.287 nan 8.360 nan 0.000 0.447 34 E N -1.527 118.617 120.200 -0.092 0.000 2.085 34 E HA -0.200 4.150 4.350 0.000 0.000 0.194 34 E C 1.120 177.460 176.600 -0.435 0.000 0.994 34 E CA 1.359 57.579 56.400 -0.299 0.000 0.801 34 E CB -0.073 29.375 29.700 -0.420 0.000 0.743 34 E HN 0.451 nan 8.360 nan 0.000 0.453 35 Y N -1.515 118.785 120.300 -0.000 0.000 2.481 35 Y HA 0.309 4.859 4.550 0.000 0.000 0.247 35 Y C 1.008 176.908 175.900 -0.001 0.000 1.151 35 Y CA 0.153 58.252 58.100 -0.001 0.000 1.238 35 Y CB 1.465 39.924 38.460 -0.002 0.000 1.179 35 Y HN 0.115 nan 8.280 nan 0.000 0.524 36 G N 1.461 110.327 108.800 0.110 0.000 2.314 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.292 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.292 36 G C -0.355 174.588 174.900 0.071 0.000 1.059 36 G CA 0.061 45.202 45.100 0.069 0.000 0.982 36 G HN 0.406 nan 8.290 nan 0.000 0.505 37 Q N -1.974 117.875 119.800 0.080 0.000 2.379 37 Q HA 0.497 4.837 4.340 0.000 0.000 0.278 37 Q C 0.888 176.916 176.000 0.047 0.000 1.068 37 Q CA -0.986 54.850 55.803 0.055 0.000 0.816 37 Q CB 1.609 30.376 28.738 0.049 0.000 1.387 37 Q HN 0.214 nan 8.270 nan 0.000 0.413 38 R N 1.100 121.618 120.500 0.031 0.000 2.173 38 R HA 0.065 4.405 4.340 0.000 0.000 0.208 38 R C 0.111 176.425 176.300 0.022 0.000 1.035 38 R CA 1.093 57.208 56.100 0.026 0.000 1.004 38 R CB 0.457 30.768 30.300 0.019 0.000 0.917 38 R HN 0.705 nan 8.270 nan 0.000 0.462 39 N N -1.447 117.262 118.700 0.015 0.000 2.972 39 N HA 0.322 5.062 4.740 0.000 0.000 0.262 39 N C -1.735 173.772 175.510 -0.006 0.000 1.478 39 N CA -0.838 52.216 53.050 0.007 0.000 0.841 39 N CB 2.125 40.616 38.487 0.007 0.000 1.512 39 N HN -0.112 nan 8.380 nan 0.000 0.548 40 V N -0.470 119.436 119.914 -0.014 0.000 3.216 40 V HA 0.407 4.527 4.120 0.000 0.000 0.302 40 V C -0.984 175.096 176.094 -0.023 0.000 1.286 40 V CA -0.962 61.319 62.300 -0.032 0.000 1.048 40 V CB 2.460 34.247 31.823 -0.059 0.000 1.081 40 V HN 0.782 nan 8.190 nan 0.000 0.442 41 R N 3.143 123.625 120.500 -0.029 0.000 2.309 41 R HA 0.390 4.730 4.340 0.000 0.000 0.331 41 R C -0.814 175.479 176.300 -0.011 0.000 1.116 41 R CA -0.276 55.819 56.100 -0.008 0.000 0.970 41 R CB 0.317 30.612 30.300 -0.010 0.000 1.024 41 R HN 0.637 nan 8.270 nan 0.000 0.472 42 V N 5.320 125.232 119.914 -0.002 0.000 2.681 42 V HA -0.136 3.984 4.120 0.000 0.000 0.306 42 V C 0.735 176.827 176.094 -0.003 0.000 1.077 42 V CA 0.787 63.085 62.300 -0.005 0.000 1.224 42 V CB -0.037 31.787 31.823 0.002 0.000 0.879 42 V HN 0.820 nan 8.190 nan 0.000 0.494 43 N N 2.795 121.487 118.700 -0.013 0.000 2.404 43 N HA 0.485 5.225 4.740 0.000 0.000 0.297 43 N C 0.718 176.222 175.510 -0.010 0.000 1.163 43 N CA -0.200 52.842 53.050 -0.012 0.000 0.864 43 N CB 2.044 40.516 38.487 -0.025 0.000 1.247 43 N HN 0.691 nan 8.380 nan 0.000 0.510 44 A N 0.461 123.274 122.820 -0.011 0.000 2.263 44 A HA 0.078 4.398 4.320 0.000 0.000 0.205 44 A C 1.414 178.993 177.584 -0.009 0.000 1.226 44 A CA 1.148 53.178 52.037 -0.012 0.000 0.810 44 A CB -0.682 18.308 19.000 -0.017 0.000 0.784 44 A HN 0.760 nan 8.150 nan 0.000 0.486 45 G N -1.063 107.731 108.800 -0.011 0.000 2.748 45 G HA2 0.141 4.101 3.960 0.000 0.000 0.204 45 G HA3 0.141 4.101 3.960 0.000 0.000 0.204 45 G C 0.059 174.955 174.900 -0.007 0.000 1.095 45 G CA -0.008 45.086 45.100 -0.009 0.000 0.775 45 G HN 0.414 nan 8.290 nan 0.000 0.531 46 D N 0.966 121.360 120.400 -0.010 0.000 2.362 46 D HA 0.295 4.935 4.640 0.000 0.000 0.238 46 D C 0.027 176.327 176.300 -0.000 0.000 1.212 46 D CA 0.715 54.711 54.000 -0.007 0.000 0.902 46 D CB 0.706 41.499 40.800 -0.012 0.000 1.180 46 D HN -0.098 nan 8.370 nan 0.000 0.445 47 T N 0.172 114.728 114.554 0.004 0.000 2.888 47 T HA 0.569 4.919 4.350 0.000 0.000 0.284 47 T C -0.403 174.302 174.700 0.009 0.000 1.017 47 T CA -0.546 61.559 62.100 0.008 0.000 1.022 47 T CB 1.616 70.491 68.868 0.011 0.000 1.013 47 T HN 0.050 nan 8.240 nan 0.000 0.465 48 V N 2.203 122.122 119.914 0.010 0.000 3.188 48 V HA 0.560 4.680 4.120 0.000 0.000 0.305 48 V C -1.478 174.625 176.094 0.015 0.000 1.232 48 V CA -1.003 61.304 62.300 0.011 0.000 1.043 48 V CB 2.558 34.385 31.823 0.007 0.000 1.068 48 V HN 1.011 nan 8.190 nan 0.000 0.439 49 E N 1.952 122.163 120.200 0.018 0.000 2.210 49 E HA 0.660 5.010 4.350 0.000 0.000 0.266 49 E C -1.444 175.173 176.600 0.028 0.000 0.883 49 E CA -0.773 55.642 56.400 0.025 0.000 0.761 49 E CB 2.102 31.817 29.700 0.025 0.000 1.156 49 E HN 0.281 nan 8.360 nan 0.000 0.412 50 V N 5.070 125.007 119.914 0.039 0.000 2.446 50 V HA -0.005 4.115 4.120 0.000 0.000 0.276 50 V C 0.880 177.005 176.094 0.051 0.000 1.030 50 V CA 0.115 62.445 62.300 0.051 0.000 1.033 50 V CB 0.127 32.003 31.823 0.087 0.000 0.993 50 V HN 0.785 nan 8.190 nan 0.000 0.477 51 L N 4.318 125.566 121.223 0.041 0.000 2.616 51 L HA 0.278 4.618 4.340 0.000 0.000 0.229 51 L C 1.917 178.808 176.870 0.036 0.000 1.110 51 L CA 0.190 55.050 54.840 0.035 0.000 0.884 51 L CB -0.085 41.990 42.059 0.026 0.000 1.115 51 L HN 0.551 nan 8.230 nan 0.000 0.481 52 R N -0.450 120.077 120.500 0.045 0.000 2.551 52 R HA 0.262 4.602 4.340 0.000 0.000 0.202 52 R C 1.089 177.423 176.300 0.056 0.000 0.861 52 R CA 0.656 56.782 56.100 0.042 0.000 1.018 52 R CB -0.113 30.206 30.300 0.033 0.000 1.435 52 R HN 0.196 nan 8.270 nan 0.000 0.659 53 G N 1.045 109.899 108.800 0.089 0.000 2.418 53 G HA2 -0.095 3.865 3.960 0.000 0.000 0.276 53 G HA3 -0.095 3.865 3.960 0.000 0.000 0.276 53 G C 0.326 175.281 174.900 0.092 0.000 1.442 53 G CA 0.044 45.216 45.100 0.121 0.000 1.066 53 G HN 0.000 nan 8.290 nan 0.000 0.553 54 D N -0.879 119.573 120.400 0.087 0.000 2.317 54 D HA 0.007 4.647 4.640 0.000 0.000 0.211 54 D C 1.744 177.903 176.300 -0.234 0.000 0.966 54 D CA 0.620 54.553 54.000 -0.111 0.000 0.876 54 D CB -0.014 40.648 40.800 -0.230 0.000 0.927 54 D HN 0.236 nan 8.370 nan 0.000 0.519 55 F N 0.802 120.748 119.950 -0.007 0.000 2.732 55 F HA 0.326 4.853 4.527 0.000 0.000 0.303 55 F C 1.189 176.987 175.800 -0.003 0.000 1.110 55 F CA -0.576 57.420 58.000 -0.006 0.000 1.355 55 F CB -0.442 38.553 39.000 -0.009 0.000 1.081 55 F HN -0.235 nan 8.300 nan 0.000 0.565 56 A N 0.345 123.238 122.820 0.122 0.000 2.565 56 A HA 0.385 4.705 4.320 0.000 0.000 0.237 56 A C 1.551 179.170 177.584 0.058 0.000 1.053 56 A CA 1.059 53.143 52.037 0.079 0.000 0.755 56 A CB -0.625 18.402 19.000 0.045 0.000 0.980 56 A HN 0.894 nan 8.150 nan 0.000 0.506 57 G N 1.467 110.300 108.800 0.055 0.000 2.397 57 G HA2 -0.193 3.767 3.960 0.000 0.000 0.211 57 G HA3 -0.193 3.767 3.960 0.000 0.000 0.211 57 G C 0.244 175.174 174.900 0.050 0.000 1.077 57 G CA 0.294 45.419 45.100 0.041 0.000 0.649 57 G HN 0.875 nan 8.290 nan 0.000 0.511 58 E N 1.205 121.450 120.200 0.076 0.000 2.408 58 E HA 0.506 4.856 4.350 0.000 0.000 0.259 58 E C -0.006 176.630 176.600 0.061 0.000 1.110 58 E CA 0.355 56.803 56.400 0.081 0.000 0.929 58 E CB 0.710 30.492 29.700 0.136 0.000 0.971 58 E HN 0.502 nan 8.360 nan 0.000 0.438 59 E N -0.610 119.618 120.200 0.047 0.000 2.369 59 E HA 0.654 5.004 4.350 0.000 0.000 0.270 59 E C -0.736 175.880 176.600 0.026 0.000 0.909 59 E CA -0.736 55.683 56.400 0.032 0.000 0.775 59 E CB 2.152 31.868 29.700 0.026 0.000 1.270 59 E HN 0.564 nan 8.360 nan 0.000 0.445 60 G N 0.980 109.790 108.800 0.016 0.000 2.451 60 G HA2 0.168 4.128 3.960 0.000 0.000 0.292 60 G HA3 0.168 4.128 3.960 0.000 0.000 0.292 60 G C -1.648 173.256 174.900 0.007 0.000 1.427 60 G CA -0.804 44.303 45.100 0.011 0.000 0.792 60 G HN 0.495 nan 8.290 nan 0.000 0.498 61 E N -0.097 120.107 120.200 0.006 0.000 2.283 61 E HA 0.478 4.828 4.350 0.000 0.000 0.278 61 E C -0.224 176.379 176.600 0.005 0.000 1.027 61 E CA -0.644 55.760 56.400 0.006 0.000 0.843 61 E CB 1.524 31.228 29.700 0.006 0.000 1.062 61 E HN 0.245 nan 8.360 nan 0.000 0.401 62 V N 6.829 126.745 119.914 0.005 0.000 2.425 62 V HA -0.052 4.068 4.120 0.000 0.000 0.276 62 V C 1.184 177.284 176.094 0.009 0.000 1.017 62 V CA -0.035 62.269 62.300 0.008 0.000 1.062 62 V CB 0.348 32.173 31.823 0.003 0.000 0.997 62 V HN 0.773 nan 8.190 nan 0.000 0.476 63 I N 3.385 123.969 120.570 0.023 0.000 2.852 63 I HA 0.123 4.293 4.170 0.000 0.000 0.264 63 I C 0.891 177.001 176.117 -0.011 0.000 1.179 63 I CA 0.906 62.218 61.300 0.020 0.000 1.480 63 I CB -0.748 37.281 38.000 0.048 0.000 1.111 63 I HN 0.741 nan 8.210 nan 0.000 0.441 64 N N -0.729 117.952 118.700 -0.031 0.000 2.598 64 N HA 0.438 5.178 4.740 0.000 0.000 0.263 64 N C -1.643 173.799 175.510 -0.114 0.000 1.254 64 N CA -0.282 52.693 53.050 -0.125 0.000 0.863 64 N CB 2.314 40.609 38.487 -0.319 0.000 1.586 64 N HN -0.270 nan 8.380 nan 0.000 0.491 65 V N 1.885 121.737 119.914 -0.102 0.000 2.482 65 V HA 0.376 4.496 4.120 0.000 0.000 0.295 65 V C -1.176 174.873 176.094 -0.074 0.000 1.026 65 V CA -0.806 61.457 62.300 -0.062 0.000 0.856 65 V CB 1.526 33.339 31.823 -0.018 0.000 1.001 65 V HN 0.693 nan 8.190 nan 0.000 0.424 66 D N 4.351 124.705 120.400 -0.075 0.000 2.329 66 D HA 0.356 4.996 4.640 0.000 0.000 0.232 66 D C 0.772 177.042 176.300 -0.049 0.000 1.088 66 D CA -0.321 53.639 54.000 -0.068 0.000 0.835 66 D CB 1.956 42.715 40.800 -0.069 0.000 1.078 66 D HN 0.413 nan 8.370 nan 0.000 0.495 67 L N 2.930 124.117 121.223 -0.061 0.000 2.109 67 L HA -0.078 4.262 4.340 0.000 0.000 0.207 67 L C 2.089 178.913 176.870 -0.076 0.000 1.086 67 L CA 0.595 55.383 54.840 -0.086 0.000 0.760 67 L CB -0.112 41.865 42.059 -0.137 0.000 0.910 67 L HN 0.514 nan 8.230 nan 0.000 0.437 68 D N 0.839 121.204 120.400 -0.059 0.000 2.084 68 D HA -0.195 4.445 4.640 0.000 0.000 0.194 68 D C 1.743 178.022 176.300 -0.035 0.000 0.990 68 D CA 1.353 55.325 54.000 -0.046 0.000 0.826 68 D CB 0.230 41.009 40.800 -0.035 0.000 0.971 68 D HN 0.234 nan 8.370 nan 0.000 0.453 69 K N -0.022 120.363 120.400 -0.026 0.000 2.444 69 K HA 0.249 4.569 4.320 0.000 0.000 0.193 69 K C 0.588 177.180 176.600 -0.012 0.000 1.024 69 K CA 0.465 56.745 56.287 -0.013 0.000 1.077 69 K CB 0.401 32.902 32.500 0.000 0.000 0.833 69 K HN 0.164 nan 8.250 nan 0.000 0.517 70 A N 0.973 123.779 122.820 -0.023 0.000 2.466 70 A HA -0.149 4.171 4.320 0.000 0.000 0.295 70 A C -0.202 177.380 177.584 -0.003 0.000 1.465 70 A CA 0.521 52.547 52.037 -0.019 0.000 0.744 70 A CB -1.796 17.192 19.000 -0.021 0.000 1.098 70 A HN 0.086 nan 8.150 nan 0.000 0.402 71 V N 1.055 120.972 119.914 0.005 0.000 3.147 71 V HA 0.805 4.925 4.120 0.000 0.000 0.306 71 V C 0.075 176.196 176.094 0.044 0.000 1.209 71 V CA -0.131 62.186 62.300 0.029 0.000 1.023 71 V CB 2.407 34.258 31.823 0.048 0.000 1.059 71 V HN 1.161 nan 8.190 nan 0.000 0.435 72 I N -0.593 120.022 120.570 0.075 0.000 2.785 72 I HA 0.742 4.912 4.170 0.000 0.000 0.302 72 I C -1.243 175.011 176.117 0.227 0.000 1.069 72 I CA -0.745 60.612 61.300 0.095 0.000 1.045 72 I CB 2.477 40.499 38.000 0.038 0.000 1.236 72 I HN 0.550 nan 8.210 nan 0.000 0.429 73 H N 3.601 122.641 119.070 -0.051 0.000 2.488 73 H HA 0.652 5.208 4.556 0.000 0.000 0.322 73 H C -0.690 174.597 175.328 -0.067 0.000 1.078 73 H CA -0.784 55.223 56.048 -0.067 0.000 1.260 73 H CB 1.966 31.696 29.762 -0.053 0.000 1.425 73 H HN 0.415 nan 8.280 nan 0.000 0.471 74 V N 2.979 122.888 119.914 -0.009 0.000 2.513 74 V HA 0.117 4.237 4.120 0.000 0.000 0.299 74 V C 0.486 176.553 176.094 -0.044 0.000 1.035 74 V CA -1.033 61.250 62.300 -0.028 0.000 0.889 74 V CB 1.790 33.577 31.823 -0.060 0.000 0.988 74 V HN 0.778 nan 8.190 nan 0.000 0.440 75 E N 3.664 123.855 120.200 -0.015 0.000 2.465 75 E HA -0.015 4.335 4.350 0.000 0.000 0.260 75 E C 0.109 176.697 176.600 -0.020 0.000 0.980 75 E CA 0.499 56.892 56.400 -0.012 0.000 0.927 75 E CB 0.206 29.908 29.700 0.003 0.000 0.934 75 E HN 0.764 nan 8.360 nan 0.000 0.459 76 D N 1.568 121.956 120.400 -0.020 0.000 2.748 76 D HA -0.162 4.478 4.640 0.000 0.000 0.189 76 D C -0.485 175.811 176.300 -0.007 0.000 0.982 76 D CA 0.967 54.969 54.000 0.003 0.000 1.017 76 D CB -1.028 39.790 40.800 0.030 0.000 1.076 76 D HN 0.268 nan 8.370 nan 0.000 0.446 77 V N 2.244 122.073 119.914 -0.141 0.000 2.223 77 V HA 0.382 4.502 4.120 0.000 0.000 0.249 77 V C 0.974 176.808 176.094 -0.432 0.000 1.233 77 V CA 0.751 62.772 62.300 -0.466 0.000 1.131 77 V CB 0.532 31.993 31.823 -0.604 0.000 1.298 77 V HN 0.329 nan 8.190 nan 0.000 0.498 78 T N 1.982 116.442 114.554 -0.156 0.000 2.864 78 T HA 0.831 5.181 4.350 0.000 0.000 0.289 78 T C -0.803 173.953 174.700 0.092 0.000 1.082 78 T CA -0.884 61.175 62.100 -0.068 0.000 1.009 78 T CB 2.042 70.896 68.868 -0.024 0.000 1.234 78 T HN 0.163 nan 8.240 nan 0.000 0.526 79 L N 0.601 121.849 121.223 0.041 0.000 2.354 79 L HA 0.641 4.981 4.340 0.000 0.000 0.269 79 L C -0.415 176.478 176.870 0.038 0.000 1.005 79 L CA -1.106 53.775 54.840 0.069 0.000 0.819 79 L CB 2.098 44.185 42.059 0.046 0.000 1.311 79 L HN 0.806 nan 8.230 nan 0.000 0.423 80 E N 3.159 123.383 120.200 0.039 0.000 2.044 80 E HA 0.191 4.541 4.350 0.000 0.000 0.282 80 E C -0.692 175.918 176.600 0.017 0.000 1.031 80 E CA -0.288 56.127 56.400 0.025 0.000 0.824 80 E CB 0.568 30.282 29.700 0.023 0.000 1.076 80 E HN 0.255 nan 8.360 nan 0.000 0.395 81 K N 2.378 122.785 120.400 0.012 0.000 2.132 81 K HA 0.103 4.423 4.320 0.000 0.000 0.240 81 K C 0.991 177.596 176.600 0.008 0.000 1.036 81 K CA 0.189 56.482 56.287 0.009 0.000 0.888 81 K CB 0.467 32.972 32.500 0.007 0.000 1.071 81 K HN 0.525 nan 8.250 nan 0.000 0.502 82 T N 1.132 115.690 114.554 0.007 0.000 2.737 82 T HA -0.149 4.201 4.350 0.000 0.000 0.265 82 T C 1.218 175.921 174.700 0.006 0.000 1.038 82 T CA 1.904 64.007 62.100 0.006 0.000 1.144 82 T CB -0.408 68.463 68.868 0.005 0.000 0.866 82 T HN 0.733 nan 8.240 nan 0.000 0.434 83 D N 0.796 121.199 120.400 0.006 0.000 2.403 83 D HA 0.161 4.801 4.640 0.000 0.000 0.227 83 D C 1.516 177.819 176.300 0.006 0.000 0.995 83 D CA 0.933 54.937 54.000 0.005 0.000 0.928 83 D CB -0.690 40.113 40.800 0.005 0.000 0.887 83 D HN 0.525 nan 8.370 nan 0.000 0.529 84 G N -0.195 108.609 108.800 0.007 0.000 2.232 84 G HA2 -0.325 3.635 3.960 0.000 0.000 0.226 84 G HA3 -0.325 3.635 3.960 0.000 0.000 0.226 84 G C 0.136 175.041 174.900 0.009 0.000 0.996 84 G CA 0.082 45.186 45.100 0.008 0.000 0.626 84 G HN 0.634 nan 8.290 nan 0.000 0.509 85 E N 0.896 121.101 120.200 0.008 0.000 2.422 85 E HA 0.407 4.757 4.350 0.000 0.000 0.260 85 E C -0.114 176.492 176.600 0.009 0.000 1.108 85 E CA 0.103 56.508 56.400 0.008 0.000 0.943 85 E CB 0.312 30.016 29.700 0.008 0.000 0.961 85 E HN 0.377 nan 8.360 nan 0.000 0.443 86 E N 2.223 122.428 120.200 0.009 0.000 2.155 86 E HA 0.326 4.676 4.350 0.000 0.000 0.264 86 E C -1.295 175.304 176.600 -0.001 0.000 0.886 86 E CA -0.844 55.561 56.400 0.008 0.000 0.752 86 E CB 1.433 31.140 29.700 0.012 0.000 1.133 86 E HN 0.376 nan 8.360 nan 0.000 0.414 87 V N 1.932 121.839 119.914 -0.012 0.000 2.815 87 V HA 0.725 4.845 4.120 0.000 0.000 0.314 87 V C -2.499 173.543 176.094 -0.086 0.000 1.064 87 V CA -2.612 59.668 62.300 -0.033 0.000 0.952 87 V CB 1.426 33.235 31.823 -0.024 0.000 1.020 87 V HN 0.571 nan 8.190 nan 0.000 0.439 88 P HA 0.198 nan 4.420 nan 0.000 0.269 88 P C -0.994 176.088 177.300 -0.363 0.000 1.209 88 P CA -0.172 62.731 63.100 -0.329 0.000 0.776 88 P CB 0.855 32.208 31.700 -0.578 0.000 0.876 89 R N 4.273 124.548 120.500 -0.376 0.000 2.247 89 R HA 0.435 4.776 4.340 0.000 0.000 0.329 89 R C -2.535 173.573 176.300 -0.320 0.000 1.014 89 R CA -2.758 53.164 56.100 -0.296 0.000 0.907 89 R CB -0.787 29.332 30.300 -0.301 0.000 1.146 89 R HN 0.275 nan 8.270 nan 0.000 0.499 90 P HA -0.034 nan 4.420 nan 0.000 0.263 90 P C -0.866 176.383 177.300 -0.085 0.000 1.175 90 P CA 0.405 63.430 63.100 -0.125 0.000 0.761 90 P CB 0.483 32.166 31.700 -0.029 0.000 0.794 91 L N 2.069 123.265 121.223 -0.046 0.000 2.370 91 L HA 0.437 4.777 4.340 0.000 0.000 0.266 91 L C 0.229 177.097 176.870 -0.003 0.000 1.002 91 L CA -0.893 53.926 54.840 -0.035 0.000 0.818 91 L CB 2.027 44.053 42.059 -0.056 0.000 1.325 91 L HN 0.289 nan 8.230 nan 0.000 0.418 92 D N 0.690 121.091 120.400 0.002 0.000 2.277 92 D HA 0.059 4.699 4.640 0.000 0.000 0.249 92 D C 1.167 177.472 176.300 0.007 0.000 1.134 92 D CA -0.106 53.898 54.000 0.007 0.000 0.863 92 D CB 2.004 42.809 40.800 0.008 0.000 1.143 92 D HN 0.745 nan 8.370 nan 0.000 0.458 93 T N 0.501 115.059 114.554 0.007 0.000 2.822 93 T HA -0.241 4.109 4.350 0.000 0.000 0.270 93 T C 1.829 176.534 174.700 0.009 0.000 1.064 93 T CA 1.638 63.743 62.100 0.008 0.000 1.131 93 T CB -0.170 68.703 68.868 0.008 0.000 0.858 93 T HN 0.284 nan 8.240 nan 0.000 0.483 94 S N 1.850 117.555 115.700 0.009 0.000 2.442 94 S HA -0.085 4.385 4.470 0.000 0.000 0.236 94 S C 1.447 176.054 174.600 0.013 0.000 1.007 94 S CA 0.876 59.081 58.200 0.010 0.000 0.965 94 S CB -0.661 62.544 63.200 0.008 0.000 0.773 94 S HN 0.609 nan 8.310 nan 0.000 0.504 95 N N 0.690 119.399 118.700 0.014 0.000 2.251 95 N HA 0.266 5.006 4.740 0.000 0.000 0.217 95 N C -0.772 174.751 175.510 0.021 0.000 1.124 95 N CA 0.074 53.136 53.050 0.020 0.000 0.843 95 N CB 1.118 39.620 38.487 0.025 0.000 1.024 95 N HN 0.193 nan 8.380 nan 0.000 0.501 96 V N 0.370 120.293 119.914 0.016 0.000 3.001 96 V HA 0.460 4.580 4.120 0.000 0.000 0.314 96 V C -0.403 175.700 176.094 0.014 0.000 1.099 96 V CA -0.946 61.363 62.300 0.015 0.000 0.989 96 V CB 3.448 35.277 31.823 0.009 0.000 1.040 96 V HN 0.025 nan 8.190 nan 0.000 0.434 97 R N 2.330 122.840 120.500 0.016 0.000 2.532 97 R HA 0.663 5.003 4.340 0.000 0.000 0.297 97 R C -1.840 174.469 176.300 0.015 0.000 0.984 97 R CA -0.445 55.665 56.100 0.016 0.000 0.884 97 R CB 2.032 32.343 30.300 0.018 0.000 1.182 97 R HN 0.506 nan 8.270 nan 0.000 0.442 98 V N 4.332 124.254 119.914 0.013 0.000 2.455 98 V HA 0.104 4.224 4.120 0.000 0.000 0.273 98 V C 1.353 177.459 176.094 0.019 0.000 1.045 98 V CA 0.208 62.515 62.300 0.011 0.000 0.976 98 V CB 1.150 32.975 31.823 0.003 0.000 0.993 98 V HN 1.021 nan 8.190 nan 0.000 0.475 99 T N -0.609 113.958 114.554 0.020 0.000 2.990 99 T HA 0.179 4.529 4.350 0.000 0.000 0.250 99 T C 0.270 174.988 174.700 0.030 0.000 1.041 99 T CA 0.031 62.146 62.100 0.026 0.000 1.010 99 T CB 0.397 69.279 68.868 0.023 0.000 1.003 99 T HN 0.598 nan 8.240 nan 0.000 0.499 100 D N 0.216 120.631 120.400 0.024 0.000 2.947 100 D HA 0.419 5.059 4.640 0.000 0.000 0.224 100 D C -1.373 174.935 176.300 0.013 0.000 1.230 100 D CA -0.498 53.518 54.000 0.026 0.000 0.871 100 D CB 2.377 43.190 40.800 0.022 0.000 1.671 100 D HN 0.192 nan 8.370 nan 0.000 0.507 101 L N 1.957 123.188 121.223 0.013 0.000 2.331 101 L HA 0.362 4.702 4.340 0.000 0.000 0.275 101 L C 0.098 176.961 176.870 -0.012 0.000 1.022 101 L CA -0.883 53.948 54.840 -0.016 0.000 0.812 101 L CB 1.862 43.888 42.059 -0.054 0.000 1.257 101 L HN 0.316 nan 8.230 nan 0.000 0.435 102 D N 3.528 123.914 120.400 -0.024 0.000 2.396 102 D HA 0.230 4.870 4.640 0.000 0.000 0.225 102 D C -0.064 176.218 176.300 -0.029 0.000 1.121 102 D CA -0.152 53.837 54.000 -0.018 0.000 0.853 102 D CB 1.161 41.951 40.800 -0.016 0.000 1.043 102 D HN 0.411 nan 8.370 nan 0.000 0.500 103 L N 3.537 124.748 121.223 -0.019 0.000 2.984 103 L HA 0.215 4.555 4.340 0.000 0.000 0.246 103 L C 1.538 178.399 176.870 -0.014 0.000 1.268 103 L CA -0.177 54.648 54.840 -0.025 0.000 1.054 103 L CB 0.190 42.241 42.059 -0.014 0.000 1.393 103 L HN 0.320 nan 8.230 nan 0.000 0.532 104 E N 0.110 120.302 120.200 -0.013 0.000 2.401 104 E HA -0.142 4.208 4.350 0.000 0.000 0.199 104 E C 0.346 176.939 176.600 -0.013 0.000 1.023 104 E CA 0.502 56.897 56.400 -0.009 0.000 0.859 104 E CB 0.172 29.867 29.700 -0.008 0.000 0.780 104 E HN 0.321 nan 8.360 nan 0.000 0.523 105 D N 0.442 120.829 120.400 -0.020 0.000 2.274 105 D HA 0.034 4.674 4.640 0.000 0.000 0.239 105 D C 0.464 176.752 176.300 -0.021 0.000 1.104 105 D CA -0.066 53.920 54.000 -0.023 0.000 0.840 105 D CB 1.080 41.860 40.800 -0.033 0.000 1.100 105 D HN -0.054 nan 8.370 nan 0.000 0.477 106 E N 2.576 122.767 120.200 -0.015 0.000 2.058 106 E HA -0.201 4.149 4.350 0.000 0.000 0.194 106 E C 1.499 178.090 176.600 -0.016 0.000 0.997 106 E CA 1.185 57.578 56.400 -0.010 0.000 0.801 106 E CB 0.287 29.983 29.700 -0.007 0.000 0.746 106 E HN 0.482 nan 8.360 nan 0.000 0.450 107 K N 0.620 121.006 120.400 -0.022 0.000 2.032 107 K HA -0.171 4.149 4.320 0.000 0.000 0.209 107 K C 2.328 178.903 176.600 -0.041 0.000 1.048 107 K CA 1.080 57.350 56.287 -0.028 0.000 0.927 107 K CB -0.179 32.302 32.500 -0.031 0.000 0.712 107 K HN 0.010 nan 8.250 nan 0.000 0.441 108 R N 1.539 122.008 120.500 -0.052 0.000 2.070 108 R HA -0.195 4.145 4.340 0.000 0.000 0.232 108 R C 2.313 178.564 176.300 -0.082 0.000 1.138 108 R CA 1.901 57.957 56.100 -0.074 0.000 0.936 108 R CB -0.169 30.083 30.300 -0.080 0.000 0.839 108 R HN 0.256 nan 8.270 nan 0.000 0.429 109 E N -0.140 120.020 120.200 -0.065 0.000 2.097 109 E HA -0.248 4.102 4.350 0.000 0.000 0.196 109 E C 1.746 178.336 176.600 -0.017 0.000 1.000 109 E CA 1.462 57.830 56.400 -0.053 0.000 0.804 109 E CB -0.147 29.549 29.700 -0.007 0.000 0.740 109 E HN 0.477 nan 8.360 nan 0.000 0.454 110 A N 1.320 124.134 122.820 -0.010 0.000 1.865 110 A HA -0.229 4.091 4.320 0.000 0.000 0.217 110 A C 2.227 179.811 177.584 0.001 0.000 1.191 110 A CA 1.812 53.852 52.037 0.005 0.000 0.623 110 A CB -0.643 18.356 19.000 -0.002 0.000 0.826 110 A HN 0.228 nan 8.150 nan 0.000 0.444 111 R N -0.919 119.567 120.500 -0.023 0.000 2.103 111 R HA -0.106 4.234 4.340 0.000 0.000 0.242 111 R C 2.193 178.477 176.300 -0.027 0.000 1.142 111 R CA 1.556 57.640 56.100 -0.027 0.000 0.960 111 R CB -0.549 29.723 30.300 -0.048 0.000 0.858 111 R HN 0.552 nan 8.270 nan 0.000 0.439 112 L N 0.446 121.627 121.223 -0.070 0.000 2.012 112 L HA -0.243 4.097 4.340 0.000 0.000 0.210 112 L C 2.239 179.160 176.870 0.085 0.000 1.073 112 L CA 1.626 56.395 54.840 -0.120 0.000 0.748 112 L CB -0.228 41.574 42.059 -0.428 0.000 0.891 112 L HN 0.280 nan 8.230 nan 0.000 0.431 113 E N -0.478 119.810 120.200 0.147 0.000 2.046 113 E HA -0.099 4.251 4.350 0.000 0.000 0.190 113 E C 1.118 177.783 176.600 0.109 0.000 0.982 113 E CA 0.703 57.228 56.400 0.209 0.000 0.800 113 E CB 0.030 29.831 29.700 0.168 0.000 0.756 113 E HN 0.480 nan 8.360 nan 0.000 0.449 114 S N 1.015 116.753 115.700 0.063 0.000 2.549 114 S HA -0.150 4.320 4.470 0.000 0.000 0.278 114 S C 0.811 175.436 174.600 0.042 0.000 1.344 114 S CA 0.532 58.756 58.200 0.040 0.000 1.025 114 S CB 0.639 63.852 63.200 0.023 0.000 0.851 114 S HN 0.398 nan 8.310 nan 0.000 0.530 115 E N -0.567 119.651 120.200 0.031 0.000 2.498 115 E HA 0.172 4.522 4.350 0.000 0.000 0.203 115 E C -0.093 176.519 176.600 0.021 0.000 1.013 115 E CA -0.207 56.210 56.400 0.029 0.000 0.927 115 E CB 0.116 29.829 29.700 0.023 0.000 1.012 115 E HN 0.644 nan 8.360 nan 0.000 0.482 116 D N 0.506 120.916 120.400 0.017 0.000 2.398 116 D HA 0.112 4.752 4.640 0.000 0.000 0.210 116 D C -0.403 175.903 176.300 0.010 0.000 1.094 116 D CA 0.261 54.268 54.000 0.012 0.000 0.839 116 D CB 0.624 41.431 40.800 0.010 0.000 0.963 116 D HN 0.137 nan 8.370 nan 0.000 0.506 117 D N 0.161 120.567 120.400 0.010 0.000 2.661 117 D HA 0.203 4.843 4.640 0.000 0.000 0.228 117 D C -1.025 175.276 176.300 0.002 0.000 1.210 117 D CA -0.328 53.674 54.000 0.004 0.000 0.826 117 D CB 2.441 43.240 40.800 -0.001 0.000 1.542 117 D HN -0.108 nan 8.370 nan 0.000 0.447 118 S N 0.356 116.053 115.700 -0.006 0.000 2.536 118 S HA 0.929 5.399 4.470 0.000 0.000 0.298 118 S C -0.364 174.216 174.600 -0.033 0.000 1.083 118 S CA -0.738 57.453 58.200 -0.013 0.000 0.995 118 S CB 2.056 65.253 63.200 -0.005 0.000 1.058 118 S HN 0.587 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.788 122.820 -0.054 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 119 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486