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 3cpw_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 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 1.486 121.887 120.400 0.000 0.000 2.323 2 K HA 0.150 4.470 4.320 0.000 0.000 0.197 2 K C 0.065 176.665 176.600 -0.000 0.000 1.043 2 K CA -0.134 56.153 56.287 0.000 0.000 0.997 2 K CB 0.005 32.505 32.500 0.000 0.000 0.807 2 K HN 0.693 nan 8.250 nan 0.000 0.497 3 Q N 2.042 121.842 119.800 -0.000 0.000 2.289 3 Q HA 0.055 4.395 4.340 0.000 0.000 0.273 3 Q C -2.018 173.981 176.000 -0.001 0.000 1.029 3 Q CA -1.558 54.245 55.803 -0.001 0.000 0.896 3 Q CB 0.778 29.516 28.738 -0.001 0.000 1.182 3 Q HN 0.025 nan 8.270 nan 0.000 0.385 4 P HA -0.206 nan 4.420 nan 0.000 0.216 4 P C 0.388 177.687 177.300 -0.002 0.000 1.153 4 P CA 1.219 64.318 63.100 -0.002 0.000 0.858 4 P CB 0.308 32.007 31.700 -0.001 0.000 0.789 5 D N -0.706 119.693 120.400 -0.002 0.000 2.104 5 D HA -0.153 4.487 4.640 0.000 0.000 0.194 5 D C 1.861 178.160 176.300 -0.003 0.000 0.994 5 D CA 1.231 55.230 54.000 -0.002 0.000 0.830 5 D CB -0.347 40.452 40.800 -0.002 0.000 0.959 5 D HN 0.153 nan 8.370 nan 0.000 0.452 6 K N -0.006 120.392 120.400 -0.003 0.000 2.097 6 K HA -0.092 4.228 4.320 0.000 0.000 0.205 6 K C 2.170 178.768 176.600 -0.004 0.000 1.050 6 K CA 0.641 56.926 56.287 -0.003 0.000 0.938 6 K CB 0.025 32.524 32.500 -0.002 0.000 0.718 6 K HN 0.134 nan 8.250 nan 0.000 0.442 7 Q N 0.892 120.689 119.800 -0.004 0.000 2.002 7 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 7 Q C 2.121 178.117 176.000 -0.007 0.000 0.988 7 Q CA 1.613 57.413 55.803 -0.005 0.000 0.843 7 Q CB -0.259 28.477 28.738 -0.004 0.000 0.908 7 Q HN 0.309 nan 8.270 nan 0.000 0.420 8 R N 0.557 121.054 120.500 -0.006 0.000 2.105 8 R HA -0.146 4.194 4.340 0.000 0.000 0.239 8 R C 2.384 178.679 176.300 -0.009 0.000 1.135 8 R CA 1.479 57.575 56.100 -0.007 0.000 0.967 8 R CB -0.250 30.046 30.300 -0.006 0.000 0.861 8 R HN 0.195 nan 8.270 nan 0.000 0.442 9 K N 1.040 121.435 120.400 -0.008 0.000 2.002 9 K HA -0.147 4.173 4.320 0.000 0.000 0.209 9 K C 2.164 178.757 176.600 -0.012 0.000 1.048 9 K CA 2.042 58.324 56.287 -0.009 0.000 0.930 9 K CB -0.106 32.390 32.500 -0.006 0.000 0.714 9 K HN 0.177 nan 8.250 nan 0.000 0.438 10 S N 0.252 115.945 115.700 -0.012 0.000 2.440 10 S HA -0.197 4.273 4.470 0.000 0.000 0.238 10 S C 1.874 176.460 174.600 -0.023 0.000 1.010 10 S CA 1.174 59.365 58.200 -0.016 0.000 0.972 10 S CB -0.272 62.920 63.200 -0.013 0.000 0.774 10 S HN 0.441 nan 8.310 nan 0.000 0.501 11 Q N 0.468 120.256 119.800 -0.021 0.000 2.123 11 Q HA 0.182 4.522 4.340 0.000 0.000 0.196 11 Q C 2.502 178.486 176.000 -0.027 0.000 0.958 11 Q CA 0.588 56.376 55.803 -0.025 0.000 0.841 11 Q CB -0.089 28.637 28.738 -0.019 0.000 0.915 11 Q HN 0.509 nan 8.270 nan 0.000 0.455 12 R N 0.453 120.941 120.500 -0.021 0.000 2.148 12 R HA 0.017 4.357 4.340 0.000 0.000 0.223 12 R C 1.251 177.538 176.300 -0.022 0.000 1.088 12 R CA 0.826 56.914 56.100 -0.020 0.000 0.985 12 R CB 0.270 30.561 30.300 -0.014 0.000 0.880 12 R HN 0.064 nan 8.270 nan 0.000 0.451 13 R N -0.332 120.154 120.500 -0.022 0.000 2.468 13 R HA 0.272 4.612 4.340 0.000 0.000 0.280 13 R C -0.225 176.058 176.300 -0.029 0.000 0.963 13 R CA -0.254 55.834 56.100 -0.021 0.000 1.083 13 R CB 1.188 31.480 30.300 -0.014 0.000 1.200 13 R HN -0.006 nan 8.270 nan 0.000 0.541 14 A N 2.841 125.635 122.820 -0.043 0.000 2.477 14 A HA 0.263 4.583 4.320 0.000 0.000 0.246 14 A C -2.071 175.469 177.584 -0.074 0.000 1.078 14 A CA -0.998 51.000 52.037 -0.065 0.000 0.770 14 A CB 0.020 18.969 19.000 -0.085 0.000 1.011 14 A HN -0.034 nan 8.150 nan 0.000 0.494 15 P HA 0.078 nan 4.420 nan 0.000 0.271 15 P C 1.166 178.416 177.300 -0.083 0.000 1.244 15 P CA -0.462 62.617 63.100 -0.034 0.000 0.793 15 P CB 0.429 32.160 31.700 0.052 0.000 0.984 16 L N 0.880 122.093 121.223 -0.017 0.000 1.990 16 L HA -0.254 4.086 4.340 0.000 0.000 0.213 16 L C 2.526 179.335 176.870 -0.102 0.000 1.072 16 L CA 1.762 56.565 54.840 -0.061 0.000 0.755 16 L CB -0.956 41.094 42.059 -0.014 0.000 0.889 16 L HN 0.650 nan 8.230 nan 0.000 0.432 17 H N -0.608 118.450 119.070 -0.019 0.000 2.518 17 H HA -0.129 4.427 4.556 0.000 0.000 0.289 17 H C 1.384 176.786 175.328 0.124 0.000 1.051 17 H CA 1.256 57.365 56.048 0.101 0.000 1.280 17 H CB -0.242 29.588 29.762 0.113 0.000 1.380 17 H HN 0.511 nan 8.280 nan 0.000 0.566 18 E N 0.586 120.446 120.200 -0.567 0.000 2.478 18 E HA 0.076 4.426 4.350 0.000 0.000 0.194 18 E C 1.829 178.321 176.600 -0.180 0.000 1.045 18 E CA -0.245 55.925 56.400 -0.384 0.000 0.868 18 E CB 0.318 29.766 29.700 -0.419 0.000 0.885 18 E HN 0.454 nan 8.360 nan 0.000 0.505 19 R N -0.111 120.266 120.500 -0.204 0.000 2.299 19 R HA 0.029 4.369 4.340 0.000 0.000 0.197 19 R C 1.597 177.809 176.300 -0.147 0.000 0.971 19 R CA 0.240 56.237 56.100 -0.171 0.000 1.030 19 R CB 0.073 30.261 30.300 -0.187 0.000 0.932 19 R HN 0.266 nan 8.270 nan 0.000 0.477 20 H N 1.816 120.860 119.070 -0.044 0.000 2.387 20 H HA -0.131 4.425 4.556 0.000 0.000 0.299 20 H C 1.751 177.062 175.328 -0.028 0.000 1.099 20 H CA 1.531 57.563 56.048 -0.027 0.000 1.315 20 H CB 0.147 29.900 29.762 -0.014 0.000 1.380 20 H HN 0.284 nan 8.280 nan 0.000 0.513 21 K N 1.051 121.501 120.400 0.082 0.000 2.442 21 K HA -0.098 4.222 4.320 0.000 0.000 0.198 21 K C 1.412 178.018 176.600 0.010 0.000 1.042 21 K CA 0.993 57.301 56.287 0.035 0.000 0.958 21 K CB -0.027 32.482 32.500 0.016 0.000 0.766 21 K HN 0.323 nan 8.250 nan 0.000 0.474 22 Q N 1.110 120.907 119.800 -0.005 0.000 2.403 22 Q HA 0.026 4.366 4.340 0.000 0.000 0.203 22 Q C 0.748 176.744 176.000 -0.007 0.000 0.932 22 Q CA 0.449 56.243 55.803 -0.014 0.000 0.945 22 Q CB 0.765 29.484 28.738 -0.032 0.000 1.045 22 Q HN 0.336 nan 8.270 nan 0.000 0.511 23 V N -2.399 117.518 119.914 0.004 0.000 2.915 23 V HA 0.367 4.487 4.120 0.000 0.000 0.364 23 V C -0.078 176.025 176.094 0.015 0.000 1.354 23 V CA -0.618 61.688 62.300 0.009 0.000 1.213 23 V CB -0.129 31.701 31.823 0.011 0.000 1.268 23 V HN 0.053 nan 8.190 nan 0.000 0.557 24 R N 1.416 121.923 120.500 0.012 0.000 2.457 24 R HA 0.868 5.208 4.340 0.000 0.000 0.284 24 R C -0.133 176.169 176.300 0.003 0.000 1.024 24 R CA 0.349 56.453 56.100 0.007 0.000 1.025 24 R CB 1.902 32.206 30.300 0.007 0.000 1.063 24 R HN 0.567 nan 8.270 nan 0.000 0.493 25 A N 1.359 124.178 122.820 -0.001 0.000 2.435 25 A HA 0.407 4.727 4.320 0.000 0.000 0.304 25 A C -0.329 177.254 177.584 -0.001 0.000 1.064 25 A CA -0.624 51.413 52.037 -0.000 0.000 0.727 25 A CB 1.877 20.877 19.000 -0.001 0.000 1.284 25 A HN 0.582 nan 8.150 nan 0.000 0.415 26 T N 1.018 115.574 114.554 0.003 0.000 2.855 26 T HA 0.421 4.771 4.350 0.000 0.000 0.314 26 T C 0.105 174.808 174.700 0.006 0.000 1.077 26 T CA 0.308 62.411 62.100 0.005 0.000 1.095 26 T CB -0.319 68.555 68.868 0.009 0.000 0.987 26 T HN 0.407 nan 8.240 nan 0.000 0.546 27 L N 2.727 123.956 121.223 0.010 0.000 2.375 27 L HA 0.448 4.788 4.340 0.000 0.000 0.268 27 L C 1.020 177.904 176.870 0.025 0.000 1.058 27 L CA -0.986 53.864 54.840 0.016 0.000 0.803 27 L CB 1.643 43.716 42.059 0.024 0.000 1.212 27 L HN 0.779 nan 8.230 nan 0.000 0.451 28 S N 0.651 116.369 115.700 0.029 0.000 2.596 28 S HA 0.190 4.660 4.470 0.000 0.000 0.260 28 S C 1.128 175.750 174.600 0.036 0.000 1.336 28 S CA -0.081 58.137 58.200 0.030 0.000 0.993 28 S CB 1.176 64.395 63.200 0.032 0.000 0.923 28 S HN 0.716 nan 8.310 nan 0.000 0.567 29 A N 1.119 123.956 122.820 0.029 0.000 1.883 29 A HA -0.152 4.168 4.320 0.000 0.000 0.217 29 A C 1.899 179.503 177.584 0.034 0.000 1.186 29 A CA 1.867 53.921 52.037 0.028 0.000 0.624 29 A CB -1.185 17.827 19.000 0.020 0.000 0.822 29 A HN 0.914 nan 8.150 nan 0.000 0.444 30 D N 0.081 120.503 120.400 0.035 0.000 2.092 30 D HA -0.139 4.501 4.640 0.000 0.000 0.193 30 D C 1.997 178.335 176.300 0.063 0.000 0.994 30 D CA 1.395 55.417 54.000 0.037 0.000 0.828 30 D CB -0.435 40.386 40.800 0.034 0.000 0.963 30 D HN 0.454 nan 8.370 nan 0.000 0.450 31 L N 0.599 121.881 121.223 0.099 0.000 2.127 31 L HA -0.154 4.186 4.340 0.000 0.000 0.211 31 L C 2.658 179.651 176.870 0.205 0.000 1.089 31 L CA 0.993 55.949 54.840 0.192 0.000 0.757 31 L CB -0.261 41.888 42.059 0.150 0.000 0.899 31 L HN -0.029 nan 8.230 nan 0.000 0.434 32 R N -0.236 120.331 120.500 0.112 0.000 2.075 32 R HA -0.192 4.148 4.340 0.000 0.000 0.232 32 R C 2.241 178.588 176.300 0.079 0.000 1.126 32 R CA 1.390 57.545 56.100 0.091 0.000 0.963 32 R CB -0.189 30.143 30.300 0.053 0.000 0.858 32 R HN 0.212 nan 8.270 nan 0.000 0.435 33 E N 1.162 121.391 120.200 0.049 0.000 2.106 33 E HA -0.192 4.158 4.350 0.000 0.000 0.192 33 E C 1.718 178.304 176.600 -0.022 0.000 0.984 33 E CA 1.368 57.776 56.400 0.014 0.000 0.806 33 E CB 0.037 29.738 29.700 0.002 0.000 0.750 33 E HN 0.288 nan 8.360 nan 0.000 0.458 34 E N -1.512 118.661 120.200 -0.045 0.000 2.150 34 E HA -0.162 4.188 4.350 0.000 0.000 0.193 34 E C 0.630 176.983 176.600 -0.411 0.000 0.985 34 E CA 0.943 57.196 56.400 -0.245 0.000 0.814 34 E CB 0.024 29.523 29.700 -0.335 0.000 0.752 34 E HN 0.424 nan 8.360 nan 0.000 0.466 35 Y N -1.404 118.896 120.300 0.000 0.000 2.500 35 Y HA 0.330 4.880 4.550 0.000 0.000 0.246 35 Y C 1.010 176.909 175.900 -0.000 0.000 1.146 35 Y CA 0.094 58.193 58.100 -0.001 0.000 1.230 35 Y CB 1.405 39.865 38.460 -0.001 0.000 1.214 35 Y HN 0.099 nan 8.280 nan 0.000 0.526 36 G N 1.354 110.220 108.800 0.109 0.000 2.305 36 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 36 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 36 G C -0.203 174.740 174.900 0.072 0.000 1.036 36 G CA 0.267 45.408 45.100 0.069 0.000 0.887 36 G HN 0.430 nan 8.290 nan 0.000 0.505 37 Q N -2.106 117.746 119.800 0.086 0.000 2.423 37 Q HA 0.590 4.930 4.340 0.000 0.000 0.278 37 Q C 0.967 176.994 176.000 0.046 0.000 1.097 37 Q CA -0.979 54.858 55.803 0.057 0.000 0.809 37 Q CB 1.674 30.441 28.738 0.049 0.000 1.391 37 Q HN 0.197 nan 8.270 nan 0.000 0.428 38 R N 0.729 121.246 120.500 0.028 0.000 2.128 38 R HA 0.077 4.417 4.340 0.000 0.000 0.211 38 R C 0.197 176.506 176.300 0.016 0.000 1.067 38 R CA 0.987 57.101 56.100 0.023 0.000 1.010 38 R CB 0.488 30.798 30.300 0.017 0.000 0.922 38 R HN 0.706 nan 8.270 nan 0.000 0.457 39 N N -0.822 117.882 118.700 0.008 0.000 2.761 39 N HA 0.374 5.114 4.740 0.000 0.000 0.283 39 N C -1.560 173.940 175.510 -0.018 0.000 1.377 39 N CA -0.736 52.312 53.050 -0.003 0.000 0.791 39 N CB 2.197 40.684 38.487 -0.000 0.000 1.540 39 N HN -0.061 nan 8.380 nan 0.000 0.539 40 V N -0.662 119.237 119.914 -0.026 0.000 3.242 40 V HA 0.369 4.489 4.120 0.000 0.000 0.298 40 V C -1.143 174.934 176.094 -0.029 0.000 1.352 40 V CA -0.969 61.304 62.300 -0.044 0.000 1.052 40 V CB 2.576 34.350 31.823 -0.081 0.000 1.101 40 V HN 0.793 nan 8.190 nan 0.000 0.446 41 R N 3.071 123.554 120.500 -0.030 0.000 2.248 41 R HA 0.468 4.808 4.340 0.000 0.000 0.337 41 R C -0.909 175.385 176.300 -0.010 0.000 1.085 41 R CA -0.296 55.801 56.100 -0.005 0.000 0.934 41 R CB 0.723 31.027 30.300 0.008 0.000 1.034 41 R HN 0.628 nan 8.270 nan 0.000 0.465 42 V N 5.664 125.576 119.914 -0.003 0.000 2.584 42 V HA -0.096 4.024 4.120 0.000 0.000 0.303 42 V C 0.675 176.768 176.094 -0.001 0.000 1.035 42 V CA 0.715 63.011 62.300 -0.007 0.000 1.172 42 V CB 0.083 31.906 31.823 -0.001 0.000 0.896 42 V HN 0.834 nan 8.190 nan 0.000 0.486 43 N N 3.065 121.758 118.700 -0.012 0.000 2.430 43 N HA 0.442 5.182 4.740 0.000 0.000 0.298 43 N C 0.778 176.282 175.510 -0.010 0.000 1.130 43 N CA -0.225 52.820 53.050 -0.009 0.000 0.894 43 N CB 1.956 40.431 38.487 -0.020 0.000 1.209 43 N HN 0.696 nan 8.380 nan 0.000 0.503 44 A N 0.736 123.550 122.820 -0.010 0.000 2.276 44 A HA 0.037 4.357 4.320 0.000 0.000 0.205 44 A C 1.357 178.934 177.584 -0.011 0.000 1.234 44 A CA 1.264 53.294 52.037 -0.013 0.000 0.797 44 A CB -0.692 18.296 19.000 -0.019 0.000 0.769 44 A HN 0.776 nan 8.150 nan 0.000 0.491 45 G N -1.348 107.446 108.800 -0.011 0.000 2.692 45 G HA2 0.156 4.116 3.960 0.000 0.000 0.201 45 G HA3 0.156 4.116 3.960 0.000 0.000 0.201 45 G C -0.003 174.892 174.900 -0.008 0.000 1.063 45 G CA -0.020 45.074 45.100 -0.009 0.000 0.790 45 G HN 0.399 nan 8.290 nan 0.000 0.599 46 D N 1.269 121.661 120.400 -0.012 0.000 2.364 46 D HA 0.263 4.903 4.640 0.000 0.000 0.236 46 D C 0.024 176.320 176.300 -0.005 0.000 1.221 46 D CA 0.818 54.811 54.000 -0.012 0.000 0.891 46 D CB 0.691 41.480 40.800 -0.019 0.000 1.190 46 D HN -0.074 nan 8.370 nan 0.000 0.449 47 T N 0.301 114.854 114.554 -0.002 0.000 2.855 47 T HA 0.543 4.893 4.350 0.000 0.000 0.281 47 T C -0.252 174.450 174.700 0.003 0.000 1.007 47 T CA -0.571 61.530 62.100 0.002 0.000 1.009 47 T CB 1.656 70.528 68.868 0.007 0.000 0.983 47 T HN 0.045 nan 8.240 nan 0.000 0.455 48 V N 2.436 122.352 119.914 0.003 0.000 3.114 48 V HA 0.551 4.671 4.120 0.000 0.000 0.308 48 V C -1.317 174.782 176.094 0.009 0.000 1.168 48 V CA -1.036 61.267 62.300 0.004 0.000 1.015 48 V CB 2.517 34.339 31.823 -0.001 0.000 1.050 48 V HN 1.012 nan 8.190 nan 0.000 0.433 49 E N 2.261 122.469 120.200 0.013 0.000 2.199 49 E HA 0.665 5.015 4.350 0.000 0.000 0.265 49 E C -1.446 175.168 176.600 0.023 0.000 0.882 49 E CA -0.762 55.650 56.400 0.020 0.000 0.759 49 E CB 2.105 31.818 29.700 0.022 0.000 1.148 49 E HN 0.279 nan 8.360 nan 0.000 0.412 50 V N 4.902 124.837 119.914 0.035 0.000 2.470 50 V HA 0.025 4.145 4.120 0.000 0.000 0.276 50 V C 0.769 176.893 176.094 0.048 0.000 1.040 50 V CA -0.022 62.305 62.300 0.046 0.000 1.008 50 V CB 0.371 32.242 31.823 0.080 0.000 0.990 50 V HN 0.774 nan 8.190 nan 0.000 0.477 51 L N 4.476 125.722 121.223 0.039 0.000 2.693 51 L HA 0.330 4.670 4.340 0.000 0.000 0.235 51 L C 1.784 178.674 176.870 0.034 0.000 1.127 51 L CA 0.092 54.952 54.840 0.033 0.000 0.914 51 L CB -0.019 42.054 42.059 0.024 0.000 1.193 51 L HN 0.564 nan 8.230 nan 0.000 0.502 52 R N -0.549 119.978 120.500 0.045 0.000 2.663 52 R HA 0.265 4.605 4.340 0.000 0.000 0.199 52 R C 1.152 177.485 176.300 0.055 0.000 0.870 52 R CA 0.707 56.831 56.100 0.041 0.000 1.040 52 R CB -0.248 30.071 30.300 0.032 0.000 1.524 52 R HN 0.197 nan 8.270 nan 0.000 0.643 53 G N 1.240 110.093 108.800 0.089 0.000 2.393 53 G HA2 -0.120 3.840 3.960 0.000 0.000 0.268 53 G HA3 -0.120 3.840 3.960 0.000 0.000 0.268 53 G C 0.315 175.269 174.900 0.090 0.000 1.472 53 G CA 0.203 45.376 45.100 0.122 0.000 1.059 53 G HN 0.035 nan 8.290 nan 0.000 0.555 54 D N -0.845 119.607 120.400 0.086 0.000 2.347 54 D HA 0.065 4.705 4.640 0.000 0.000 0.213 54 D C 1.289 177.413 176.300 -0.293 0.000 0.985 54 D CA 0.432 54.347 54.000 -0.141 0.000 0.879 54 D CB 0.070 40.707 40.800 -0.272 0.000 0.919 54 D HN 0.210 nan 8.370 nan 0.000 0.526 55 F N 0.572 120.517 119.950 -0.009 0.000 2.647 55 F HA 0.375 4.902 4.527 0.000 0.000 0.300 55 F C 0.977 176.774 175.800 -0.005 0.000 1.106 55 F CA -0.787 57.208 58.000 -0.008 0.000 1.313 55 F CB -0.310 38.684 39.000 -0.011 0.000 1.007 55 F HN -0.243 nan 8.300 nan 0.000 0.536 56 A N 0.462 123.354 122.820 0.119 0.000 2.548 56 A HA 0.417 4.737 4.320 0.000 0.000 0.247 56 A C 1.479 179.098 177.584 0.058 0.000 1.067 56 A CA 1.111 53.194 52.037 0.077 0.000 0.757 56 A CB -0.653 18.372 19.000 0.042 0.000 0.996 56 A HN 0.951 nan 8.150 nan 0.000 0.504 57 G N 1.897 110.731 108.800 0.057 0.000 2.376 57 G HA2 -0.175 3.785 3.960 0.000 0.000 0.208 57 G HA3 -0.175 3.785 3.960 0.000 0.000 0.208 57 G C 0.166 175.097 174.900 0.051 0.000 1.032 57 G CA 0.187 45.313 45.100 0.043 0.000 0.641 57 G HN 0.815 nan 8.290 nan 0.000 0.503 58 E N 1.188 121.434 120.200 0.078 0.000 2.390 58 E HA 0.513 4.863 4.350 0.000 0.000 0.261 58 E C -0.128 176.505 176.600 0.056 0.000 1.076 58 E CA 0.231 56.678 56.400 0.078 0.000 0.905 58 E CB 0.879 30.657 29.700 0.129 0.000 0.984 58 E HN 0.474 nan 8.360 nan 0.000 0.427 59 E N -0.104 120.121 120.200 0.041 0.000 2.312 59 E HA 0.645 4.995 4.350 0.000 0.000 0.267 59 E C -0.584 176.028 176.600 0.020 0.000 0.894 59 E CA -0.720 55.696 56.400 0.026 0.000 0.773 59 E CB 2.117 31.831 29.700 0.023 0.000 1.241 59 E HN 0.585 nan 8.360 nan 0.000 0.432 60 G N 1.084 109.890 108.800 0.011 0.000 2.441 60 G HA2 0.170 4.130 3.960 0.000 0.000 0.294 60 G HA3 0.170 4.130 3.960 0.000 0.000 0.294 60 G C -1.608 173.294 174.900 0.002 0.000 1.393 60 G CA -0.779 44.325 45.100 0.006 0.000 0.796 60 G HN 0.492 nan 8.290 nan 0.000 0.494 61 E N -0.203 119.998 120.200 0.002 0.000 2.249 61 E HA 0.494 4.844 4.350 0.000 0.000 0.280 61 E C -0.293 176.308 176.600 0.001 0.000 1.016 61 E CA -0.631 55.770 56.400 0.001 0.000 0.830 61 E CB 1.544 31.245 29.700 0.003 0.000 1.081 61 E HN 0.245 nan 8.360 nan 0.000 0.395 62 V N 6.638 126.552 119.914 0.000 0.000 2.446 62 V HA -0.022 4.098 4.120 0.000 0.000 0.276 62 V C 1.039 177.136 176.094 0.004 0.000 1.030 62 V CA -0.112 62.190 62.300 0.004 0.000 1.033 62 V CB 0.614 32.437 31.823 -0.000 0.000 0.993 62 V HN 0.755 nan 8.190 nan 0.000 0.477 63 I N 3.245 123.824 120.570 0.016 0.000 3.228 63 I HA 0.199 4.370 4.170 0.000 0.000 0.279 63 I C 0.792 176.892 176.117 -0.027 0.000 1.221 63 I CA 0.723 62.026 61.300 0.006 0.000 1.458 63 I CB -0.749 37.268 38.000 0.027 0.000 1.105 63 I HN 0.717 nan 8.210 nan 0.000 0.445 64 N N -0.625 118.049 118.700 -0.043 0.000 2.710 64 N HA 0.469 5.209 4.740 0.000 0.000 0.257 64 N C -1.598 173.848 175.510 -0.106 0.000 1.327 64 N CA -0.281 52.686 53.050 -0.138 0.000 0.861 64 N CB 2.449 40.715 38.487 -0.368 0.000 1.532 64 N HN -0.275 nan 8.380 nan 0.000 0.499 65 V N 1.819 121.670 119.914 -0.105 0.000 2.501 65 V HA 0.280 4.400 4.120 0.000 0.000 0.277 65 V C -1.161 174.892 176.094 -0.069 0.000 1.004 65 V CA -0.807 61.459 62.300 -0.058 0.000 0.862 65 V CB 1.225 33.035 31.823 -0.021 0.000 1.035 65 V HN 0.694 nan 8.190 nan 0.000 0.448 66 D N 4.192 124.551 120.400 -0.069 0.000 2.339 66 D HA 0.261 4.901 4.640 0.000 0.000 0.241 66 D C 0.982 177.253 176.300 -0.049 0.000 1.183 66 D CA -0.106 53.857 54.000 -0.061 0.000 0.859 66 D CB 1.620 42.394 40.800 -0.044 0.000 1.067 66 D HN 0.427 nan 8.370 nan 0.000 0.484 67 L N 2.955 124.138 121.223 -0.067 0.000 2.156 67 L HA -0.093 4.247 4.340 0.000 0.000 0.208 67 L C 2.044 178.867 176.870 -0.078 0.000 1.095 67 L CA 0.556 55.340 54.840 -0.094 0.000 0.770 67 L CB -0.120 41.848 42.059 -0.152 0.000 0.914 67 L HN 0.461 nan 8.230 nan 0.000 0.439 68 D N 0.966 121.331 120.400 -0.058 0.000 2.097 68 D HA -0.181 4.459 4.640 0.000 0.000 0.197 68 D C 1.688 177.968 176.300 -0.032 0.000 0.984 68 D CA 1.354 55.328 54.000 -0.044 0.000 0.826 68 D CB 0.253 41.033 40.800 -0.033 0.000 0.973 68 D HN 0.238 nan 8.370 nan 0.000 0.460 69 K N -0.148 120.239 120.400 -0.022 0.000 2.404 69 K HA 0.340 4.660 4.320 0.000 0.000 0.194 69 K C 0.503 177.097 176.600 -0.009 0.000 1.023 69 K CA 0.432 56.713 56.287 -0.010 0.000 1.094 69 K CB 0.633 33.137 32.500 0.007 0.000 0.841 69 K HN 0.125 nan 8.250 nan 0.000 0.523 70 A N 1.045 123.852 122.820 -0.021 0.000 2.466 70 A HA -0.154 4.166 4.320 0.000 0.000 0.295 70 A C -0.117 177.465 177.584 -0.003 0.000 1.465 70 A CA 0.567 52.592 52.037 -0.020 0.000 0.744 70 A CB -1.846 17.141 19.000 -0.022 0.000 1.098 70 A HN 0.093 nan 8.150 nan 0.000 0.402 71 V N 0.752 120.672 119.914 0.010 0.000 3.159 71 V HA 0.843 4.963 4.120 0.000 0.000 0.308 71 V C 0.132 176.263 176.094 0.062 0.000 1.190 71 V CA -0.158 62.163 62.300 0.034 0.000 1.037 71 V CB 2.387 34.241 31.823 0.051 0.000 1.060 71 V HN 1.152 nan 8.190 nan 0.000 0.437 72 I N -0.737 119.884 120.570 0.086 0.000 2.730 72 I HA 0.740 4.910 4.170 0.000 0.000 0.298 72 I C -1.344 174.903 176.117 0.217 0.000 1.089 72 I CA -0.671 60.700 61.300 0.119 0.000 1.041 72 I CB 2.479 40.505 38.000 0.043 0.000 1.235 72 I HN 0.572 nan 8.210 nan 0.000 0.423 73 H N 4.129 123.166 119.070 -0.054 0.000 2.488 73 H HA 0.689 5.245 4.556 0.000 0.000 0.322 73 H C -0.736 174.551 175.328 -0.069 0.000 1.078 73 H CA -0.777 55.230 56.048 -0.069 0.000 1.260 73 H CB 2.014 31.744 29.762 -0.054 0.000 1.425 73 H HN 0.435 nan 8.280 nan 0.000 0.471 74 V N 2.871 122.780 119.914 -0.009 0.000 2.495 74 V HA 0.112 4.232 4.120 0.000 0.000 0.298 74 V C 0.360 176.426 176.094 -0.048 0.000 1.031 74 V CA -1.083 61.197 62.300 -0.032 0.000 0.871 74 V CB 1.837 33.621 31.823 -0.065 0.000 0.988 74 V HN 0.795 nan 8.190 nan 0.000 0.432 75 E N 3.943 124.131 120.200 -0.018 0.000 2.652 75 E HA -0.076 4.274 4.350 0.000 0.000 0.255 75 E C 0.173 176.758 176.600 -0.024 0.000 0.952 75 E CA 0.804 57.195 56.400 -0.014 0.000 0.947 75 E CB 0.122 29.822 29.700 -0.000 0.000 0.912 75 E HN 0.756 nan 8.360 nan 0.000 0.489 76 D N 1.605 121.992 120.400 -0.021 0.000 2.911 76 D HA -0.164 4.476 4.640 0.000 0.000 0.199 76 D C -0.586 175.699 176.300 -0.025 0.000 1.041 76 D CA 0.856 54.855 54.000 -0.002 0.000 1.013 76 D CB -1.146 39.669 40.800 0.025 0.000 1.093 76 D HN 0.237 nan 8.370 nan 0.000 0.431 77 V N 2.029 121.848 119.914 -0.159 0.000 2.221 77 V HA 0.352 4.472 4.120 0.000 0.000 0.258 77 V C 0.900 176.741 176.094 -0.422 0.000 1.179 77 V CA 0.651 62.660 62.300 -0.484 0.000 1.022 77 V CB 0.738 32.205 31.823 -0.594 0.000 1.228 77 V HN 0.325 nan 8.190 nan 0.000 0.487 78 T N 1.912 116.373 114.554 -0.154 0.000 2.864 78 T HA 0.829 5.179 4.350 0.000 0.000 0.289 78 T C -0.761 174.000 174.700 0.102 0.000 1.082 78 T CA -0.849 61.220 62.100 -0.052 0.000 1.009 78 T CB 2.099 70.960 68.868 -0.012 0.000 1.234 78 T HN 0.146 nan 8.240 nan 0.000 0.526 79 L N 0.539 121.794 121.223 0.054 0.000 2.333 79 L HA 0.647 4.987 4.340 0.000 0.000 0.269 79 L C -0.326 176.570 176.870 0.045 0.000 1.010 79 L CA -1.134 53.753 54.840 0.078 0.000 0.818 79 L CB 2.078 44.170 42.059 0.054 0.000 1.306 79 L HN 0.823 nan 8.230 nan 0.000 0.430 80 E N 2.821 123.046 120.200 0.042 0.000 2.044 80 E HA 0.195 4.545 4.350 0.000 0.000 0.282 80 E C -0.716 175.895 176.600 0.018 0.000 1.031 80 E CA -0.381 56.035 56.400 0.027 0.000 0.824 80 E CB 0.628 30.343 29.700 0.024 0.000 1.076 80 E HN 0.252 nan 8.360 nan 0.000 0.395 81 K N 2.433 122.841 120.400 0.014 0.000 2.156 81 K HA 0.067 4.387 4.320 0.000 0.000 0.242 81 K C 0.933 177.539 176.600 0.009 0.000 1.033 81 K CA 0.316 56.609 56.287 0.011 0.000 0.878 81 K CB 0.484 32.989 32.500 0.009 0.000 1.057 81 K HN 0.553 nan 8.250 nan 0.000 0.505 82 T N 1.001 115.559 114.554 0.008 0.000 2.777 82 T HA -0.149 4.201 4.350 0.000 0.000 0.266 82 T C 1.206 175.909 174.700 0.006 0.000 1.040 82 T CA 1.912 64.016 62.100 0.006 0.000 1.141 82 T CB -0.338 68.533 68.868 0.005 0.000 0.868 82 T HN 0.717 nan 8.240 nan 0.000 0.444 83 D N 0.446 120.849 120.400 0.006 0.000 2.363 83 D HA 0.223 4.863 4.640 0.000 0.000 0.220 83 D C 1.534 177.837 176.300 0.006 0.000 0.994 83 D CA 0.843 54.846 54.000 0.006 0.000 0.890 83 D CB -0.494 40.310 40.800 0.006 0.000 0.906 83 D HN 0.473 nan 8.370 nan 0.000 0.530 84 G N -0.066 108.739 108.800 0.008 0.000 2.259 84 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 84 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 84 G C 0.115 175.021 174.900 0.010 0.000 1.001 84 G CA 0.028 45.133 45.100 0.008 0.000 0.627 84 G HN 0.602 nan 8.290 nan 0.000 0.501 85 E N 1.031 121.237 120.200 0.009 0.000 2.436 85 E HA 0.370 4.720 4.350 0.000 0.000 0.262 85 E C -0.118 176.489 176.600 0.012 0.000 1.063 85 E CA 0.116 56.522 56.400 0.010 0.000 0.944 85 E CB 0.318 30.024 29.700 0.009 0.000 0.950 85 E HN 0.389 nan 8.360 nan 0.000 0.444 86 E N 3.054 123.261 120.200 0.012 0.000 2.129 86 E HA 0.294 4.644 4.350 0.000 0.000 0.268 86 E C -1.061 175.543 176.600 0.007 0.000 0.900 86 E CA -0.834 55.574 56.400 0.013 0.000 0.755 86 E CB 1.273 30.983 29.700 0.016 0.000 1.117 86 E HN 0.387 nan 8.360 nan 0.000 0.410 87 V N 2.094 122.008 119.914 0.000 0.000 2.881 87 V HA 0.734 4.854 4.120 0.000 0.000 0.316 87 V C -2.486 173.575 176.094 -0.056 0.000 1.070 87 V CA -2.540 59.751 62.300 -0.015 0.000 0.976 87 V CB 1.392 33.208 31.823 -0.012 0.000 1.038 87 V HN 0.572 nan 8.190 nan 0.000 0.446 88 P HA 0.275 nan 4.420 nan 0.000 0.275 88 P C -1.090 176.024 177.300 -0.309 0.000 1.228 88 P CA -0.301 62.657 63.100 -0.238 0.000 0.786 88 P CB 0.982 32.483 31.700 -0.331 0.000 0.927 89 R N 4.132 124.430 120.500 -0.336 0.000 2.233 89 R HA 0.429 4.769 4.340 0.000 0.000 0.334 89 R C -2.531 173.567 176.300 -0.336 0.000 1.037 89 R CA -2.694 53.236 56.100 -0.283 0.000 0.920 89 R CB -0.812 29.332 30.300 -0.259 0.000 1.137 89 R HN 0.273 nan 8.270 nan 0.000 0.492 90 P HA -0.036 nan 4.420 nan 0.000 0.263 90 P C -0.865 176.363 177.300 -0.120 0.000 1.175 90 P CA 0.440 63.414 63.100 -0.210 0.000 0.761 90 P CB 0.489 32.128 31.700 -0.102 0.000 0.794 91 L N 2.050 123.227 121.223 -0.077 0.000 2.341 91 L HA 0.477 4.817 4.340 0.000 0.000 0.267 91 L C 0.282 177.143 176.870 -0.014 0.000 1.009 91 L CA -0.905 53.904 54.840 -0.051 0.000 0.819 91 L CB 1.830 43.847 42.059 -0.069 0.000 1.323 91 L HN 0.270 nan 8.230 nan 0.000 0.425 92 D N 0.290 120.686 120.400 -0.007 0.000 2.225 92 D HA 0.077 4.717 4.640 0.000 0.000 0.248 92 D C 1.066 177.367 176.300 0.001 0.000 1.096 92 D CA -0.155 53.845 54.000 0.000 0.000 0.863 92 D CB 2.065 42.867 40.800 0.003 0.000 1.156 92 D HN 0.724 nan 8.370 nan 0.000 0.450 93 T N 0.215 114.770 114.554 0.002 0.000 2.946 93 T HA -0.181 4.169 4.350 0.000 0.000 0.271 93 T C 1.737 176.439 174.700 0.004 0.000 1.104 93 T CA 1.288 63.390 62.100 0.003 0.000 1.114 93 T CB -0.003 68.867 68.868 0.003 0.000 0.867 93 T HN 0.225 nan 8.240 nan 0.000 0.513 94 S N 1.493 117.196 115.700 0.004 0.000 2.474 94 S HA -0.013 4.457 4.470 0.000 0.000 0.235 94 S C 1.505 176.110 174.600 0.009 0.000 0.997 94 S CA 0.489 58.693 58.200 0.006 0.000 0.949 94 S CB -0.545 62.658 63.200 0.005 0.000 0.766 94 S HN 0.559 nan 8.310 nan 0.000 0.517 95 N N 0.764 119.470 118.700 0.010 0.000 2.251 95 N HA 0.258 4.998 4.740 0.000 0.000 0.217 95 N C -0.658 174.861 175.510 0.015 0.000 1.124 95 N CA 0.093 53.152 53.050 0.015 0.000 0.843 95 N CB 1.112 39.611 38.487 0.020 0.000 1.024 95 N HN 0.186 nan 8.380 nan 0.000 0.501 96 V N 0.272 120.192 119.914 0.010 0.000 3.074 96 V HA 0.483 4.603 4.120 0.000 0.000 0.314 96 V C -0.483 175.617 176.094 0.009 0.000 1.117 96 V CA -0.943 61.363 62.300 0.009 0.000 1.014 96 V CB 3.434 35.259 31.823 0.003 0.000 1.057 96 V HN 0.022 nan 8.190 nan 0.000 0.438 97 R N 1.989 122.494 120.500 0.010 0.000 2.514 97 R HA 0.617 4.957 4.340 0.000 0.000 0.296 97 R C -1.893 174.411 176.300 0.008 0.000 1.012 97 R CA -0.437 55.669 56.100 0.009 0.000 0.897 97 R CB 1.954 32.262 30.300 0.013 0.000 1.184 97 R HN 0.501 nan 8.270 nan 0.000 0.440 98 V N 4.303 124.219 119.914 0.003 0.000 2.470 98 V HA 0.083 4.203 4.120 0.000 0.000 0.276 98 V C 1.367 177.466 176.094 0.008 0.000 1.040 98 V CA 0.449 62.749 62.300 -0.000 0.000 1.008 98 V CB 1.178 32.993 31.823 -0.013 0.000 0.990 98 V HN 1.000 nan 8.190 nan 0.000 0.477 99 T N -0.719 113.842 114.554 0.011 0.000 3.044 99 T HA 0.213 4.563 4.350 0.000 0.000 0.260 99 T C 0.171 174.884 174.700 0.022 0.000 1.019 99 T CA -0.056 62.055 62.100 0.019 0.000 0.921 99 T CB 0.253 69.132 68.868 0.018 0.000 1.053 99 T HN 0.635 nan 8.240 nan 0.000 0.533 100 D N 0.261 120.670 120.400 0.015 0.000 2.878 100 D HA 0.317 4.957 4.640 0.000 0.000 0.211 100 D C -1.301 174.999 176.300 0.001 0.000 1.271 100 D CA -0.440 53.570 54.000 0.017 0.000 0.845 100 D CB 1.981 42.791 40.800 0.017 0.000 1.679 100 D HN 0.189 nan 8.370 nan 0.000 0.536 101 L N 1.758 122.980 121.223 -0.002 0.000 2.344 101 L HA 0.423 4.763 4.340 0.000 0.000 0.272 101 L C 0.306 177.167 176.870 -0.015 0.000 1.035 101 L CA -0.826 53.997 54.840 -0.030 0.000 0.807 101 L CB 1.492 43.502 42.059 -0.082 0.000 1.237 101 L HN 0.311 nan 8.230 nan 0.000 0.442 102 D N 2.821 123.206 120.400 -0.025 0.000 2.473 102 D HA 0.242 4.882 4.640 0.000 0.000 0.226 102 D C -0.227 176.061 176.300 -0.021 0.000 1.089 102 D CA -0.220 53.771 54.000 -0.015 0.000 0.883 102 D CB 0.975 41.766 40.800 -0.014 0.000 1.029 102 D HN 0.391 nan 8.370 nan 0.000 0.517 103 L N 3.467 124.684 121.223 -0.009 0.000 2.978 103 L HA 0.249 4.589 4.340 0.000 0.000 0.239 103 L C 1.515 178.386 176.870 0.000 0.000 1.293 103 L CA -0.192 54.644 54.840 -0.007 0.000 1.085 103 L CB 0.179 42.246 42.059 0.013 0.000 1.432 103 L HN 0.267 nan 8.230 nan 0.000 0.512 104 E N -0.029 120.169 120.200 -0.003 0.000 2.418 104 E HA -0.107 4.243 4.350 0.000 0.000 0.197 104 E C 0.272 176.870 176.600 -0.003 0.000 1.026 104 E CA 0.405 56.804 56.400 -0.001 0.000 0.862 104 E CB 0.251 29.950 29.700 -0.002 0.000 0.799 104 E HN 0.333 nan 8.360 nan 0.000 0.518 105 D N 0.513 120.908 120.400 -0.008 0.000 2.280 105 D HA 0.036 4.676 4.640 0.000 0.000 0.236 105 D C 0.468 176.764 176.300 -0.007 0.000 1.082 105 D CA -0.103 53.890 54.000 -0.010 0.000 0.834 105 D CB 1.069 41.858 40.800 -0.018 0.000 1.100 105 D HN -0.047 nan 8.370 nan 0.000 0.486 106 E N 2.683 122.881 120.200 -0.003 0.000 2.058 106 E HA -0.219 4.131 4.350 0.000 0.000 0.194 106 E C 1.455 178.054 176.600 -0.003 0.000 0.997 106 E CA 1.183 57.584 56.400 0.001 0.000 0.801 106 E CB 0.244 29.944 29.700 0.001 0.000 0.746 106 E HN 0.481 nan 8.360 nan 0.000 0.450 107 K N 0.722 121.116 120.400 -0.010 0.000 2.009 107 K HA -0.175 4.145 4.320 0.000 0.000 0.210 107 K C 2.349 178.935 176.600 -0.023 0.000 1.049 107 K CA 1.184 57.461 56.287 -0.016 0.000 0.929 107 K CB -0.210 32.276 32.500 -0.022 0.000 0.714 107 K HN 0.017 nan 8.250 nan 0.000 0.440 108 R N 1.519 122.000 120.500 -0.032 0.000 2.080 108 R HA -0.207 4.133 4.340 0.000 0.000 0.236 108 R C 2.300 178.576 176.300 -0.040 0.000 1.137 108 R CA 1.963 58.035 56.100 -0.047 0.000 0.943 108 R CB -0.175 30.092 30.300 -0.055 0.000 0.846 108 R HN 0.271 nan 8.270 nan 0.000 0.431 109 E N -0.301 119.887 120.200 -0.019 0.000 2.097 109 E HA -0.228 4.123 4.350 0.000 0.000 0.196 109 E C 1.735 178.359 176.600 0.040 0.000 1.000 109 E CA 1.383 57.791 56.400 0.014 0.000 0.804 109 E CB -0.118 29.604 29.700 0.036 0.000 0.740 109 E HN 0.488 nan 8.360 nan 0.000 0.454 110 A N 1.137 123.970 122.820 0.022 0.000 1.877 110 A HA -0.175 4.145 4.320 0.000 0.000 0.216 110 A C 2.201 179.800 177.584 0.024 0.000 1.186 110 A CA 1.487 53.539 52.037 0.025 0.000 0.620 110 A CB -0.483 18.524 19.000 0.011 0.000 0.822 110 A HN 0.181 nan 8.150 nan 0.000 0.443 111 R N -0.743 119.759 120.500 0.003 0.000 2.083 111 R HA -0.071 4.269 4.340 0.000 0.000 0.237 111 R C 2.135 178.440 176.300 0.009 0.000 1.137 111 R CA 1.546 57.644 56.100 -0.004 0.000 0.951 111 R CB -0.526 29.756 30.300 -0.029 0.000 0.851 111 R HN 0.534 nan 8.270 nan 0.000 0.434 112 L N 0.372 121.592 121.223 -0.005 0.000 2.042 112 L HA -0.227 4.113 4.340 0.000 0.000 0.210 112 L C 2.182 179.167 176.870 0.191 0.000 1.076 112 L CA 1.571 56.411 54.840 0.000 0.000 0.749 112 L CB -0.295 41.640 42.059 -0.208 0.000 0.893 112 L HN 0.284 nan 8.230 nan 0.000 0.432 113 E N -0.458 119.859 120.200 0.194 0.000 2.158 113 E HA -0.069 4.281 4.350 0.000 0.000 0.191 113 E C 1.147 177.800 176.600 0.089 0.000 0.982 113 E CA 0.551 57.054 56.400 0.172 0.000 0.823 113 E CB 0.136 29.910 29.700 0.122 0.000 0.766 113 E HN 0.482 nan 8.360 nan 0.000 0.468 114 S N 0.876 116.613 115.700 0.061 0.000 2.572 114 S HA -0.084 4.386 4.470 0.000 0.000 0.267 114 S C 0.897 175.520 174.600 0.040 0.000 1.361 114 S CA 0.134 58.357 58.200 0.038 0.000 1.009 114 S CB 0.847 64.062 63.200 0.025 0.000 0.888 114 S HN 0.362 nan 8.310 nan 0.000 0.553 115 E N -0.645 119.572 120.200 0.027 0.000 2.473 115 E HA 0.118 4.468 4.350 0.000 0.000 0.204 115 E C 0.108 176.720 176.600 0.020 0.000 0.994 115 E CA -0.119 56.296 56.400 0.026 0.000 0.945 115 E CB 0.024 29.736 29.700 0.019 0.000 0.990 115 E HN 0.631 nan 8.360 nan 0.000 0.493 116 D N 0.647 121.057 120.400 0.016 0.000 2.360 116 D HA 0.064 4.704 4.640 0.000 0.000 0.210 116 D C -0.259 176.047 176.300 0.011 0.000 1.047 116 D CA 0.426 54.433 54.000 0.012 0.000 0.854 116 D CB 0.511 41.316 40.800 0.010 0.000 0.936 116 D HN 0.144 nan 8.370 nan 0.000 0.514 117 D N 0.150 120.558 120.400 0.012 0.000 2.645 117 D HA 0.204 4.844 4.640 0.000 0.000 0.228 117 D C -0.938 175.367 176.300 0.008 0.000 1.148 117 D CA -0.390 53.614 54.000 0.008 0.000 0.860 117 D CB 2.418 43.219 40.800 0.003 0.000 1.548 117 D HN -0.126 nan 8.370 nan 0.000 0.460 118 S N 0.527 116.227 115.700 0.000 0.000 2.503 118 S HA 0.885 5.355 4.470 0.000 0.000 0.301 118 S C -0.252 174.333 174.600 -0.025 0.000 1.087 118 S CA -0.762 57.434 58.200 -0.006 0.000 1.042 118 S CB 1.945 65.144 63.200 -0.002 0.000 1.043 118 S HN 0.555 nan 8.310 nan 0.000 0.489 119 A N 0.000 122.794 122.820 -0.043 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 119 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486