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 1yhq_1_T 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 -0.001 0.000 0.593 2 K N -0.210 120.190 120.400 -0.001 0.000 2.356 2 K HA 0.212 4.532 4.320 0.000 0.000 0.195 2 K C 0.138 176.738 176.600 -0.001 0.000 1.037 2 K CA -0.059 56.227 56.287 -0.001 0.000 1.014 2 K CB -0.218 32.282 32.500 -0.000 0.000 0.815 2 K HN 0.624 nan 8.250 nan 0.000 0.507 3 Q N 1.974 121.773 119.800 -0.001 0.000 2.286 3 Q HA 0.073 4.413 4.340 0.000 0.000 0.267 3 Q C -2.016 173.983 176.000 -0.002 0.000 1.028 3 Q CA -1.745 54.058 55.803 -0.001 0.000 0.901 3 Q CB 1.047 29.785 28.738 -0.001 0.000 1.183 3 Q HN 0.016 nan 8.270 nan 0.000 0.392 4 P HA -0.221 nan 4.420 nan 0.000 0.216 4 P C 0.288 177.586 177.300 -0.003 0.000 1.153 4 P CA 1.286 64.384 63.100 -0.002 0.000 0.858 4 P CB 0.325 32.024 31.700 -0.002 0.000 0.789 5 D N -0.765 119.633 120.400 -0.003 0.000 2.104 5 D HA -0.145 4.495 4.640 0.000 0.000 0.194 5 D C 1.850 178.148 176.300 -0.004 0.000 0.994 5 D CA 1.183 55.181 54.000 -0.003 0.000 0.830 5 D CB -0.411 40.388 40.800 -0.002 0.000 0.959 5 D HN 0.177 nan 8.370 nan 0.000 0.452 6 K N 0.058 120.456 120.400 -0.003 0.000 2.148 6 K HA -0.090 4.230 4.320 0.000 0.000 0.204 6 K C 2.110 178.707 176.600 -0.006 0.000 1.050 6 K CA 0.642 56.927 56.287 -0.004 0.000 0.942 6 K CB 0.056 32.554 32.500 -0.003 0.000 0.724 6 K HN 0.148 nan 8.250 nan 0.000 0.446 7 Q N 0.787 120.584 119.800 -0.005 0.000 2.016 7 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 7 Q C 2.104 178.099 176.000 -0.008 0.000 0.978 7 Q CA 1.481 57.280 55.803 -0.006 0.000 0.833 7 Q CB -0.171 28.564 28.738 -0.005 0.000 0.895 7 Q HN 0.293 nan 8.270 nan 0.000 0.427 8 R N 0.540 121.036 120.500 -0.007 0.000 2.096 8 R HA -0.126 4.214 4.340 0.000 0.000 0.235 8 R C 2.340 178.634 176.300 -0.010 0.000 1.127 8 R CA 1.356 57.452 56.100 -0.008 0.000 0.968 8 R CB -0.183 30.113 30.300 -0.006 0.000 0.861 8 R HN 0.158 nan 8.270 nan 0.000 0.440 9 K N 0.939 121.334 120.400 -0.009 0.000 2.025 9 K HA -0.125 4.195 4.320 0.000 0.000 0.207 9 K C 2.127 178.719 176.600 -0.013 0.000 1.049 9 K CA 1.869 58.150 56.287 -0.010 0.000 0.933 9 K CB -0.047 32.449 32.500 -0.007 0.000 0.714 9 K HN 0.158 nan 8.250 nan 0.000 0.438 10 S N 0.074 115.766 115.700 -0.013 0.000 2.474 10 S HA -0.136 4.334 4.470 0.000 0.000 0.235 10 S C 1.745 176.330 174.600 -0.025 0.000 0.997 10 S CA 0.827 59.016 58.200 -0.018 0.000 0.949 10 S CB -0.157 63.034 63.200 -0.016 0.000 0.766 10 S HN 0.431 nan 8.310 nan 0.000 0.517 11 Q N 0.568 120.355 119.800 -0.023 0.000 2.165 11 Q HA 0.194 4.534 4.340 0.000 0.000 0.197 11 Q C 2.397 178.380 176.000 -0.029 0.000 0.952 11 Q CA 0.542 56.329 55.803 -0.027 0.000 0.848 11 Q CB -0.099 28.626 28.738 -0.021 0.000 0.931 11 Q HN 0.518 nan 8.270 nan 0.000 0.470 12 R N 0.553 121.040 120.500 -0.022 0.000 2.189 12 R HA 0.035 4.375 4.340 0.000 0.000 0.218 12 R C 1.455 177.741 176.300 -0.024 0.000 1.074 12 R CA 0.722 56.809 56.100 -0.021 0.000 0.991 12 R CB 0.206 30.497 30.300 -0.015 0.000 0.883 12 R HN 0.103 nan 8.270 nan 0.000 0.457 13 R N -0.083 120.403 120.500 -0.024 0.000 2.432 13 R HA 0.265 4.605 4.340 0.000 0.000 0.260 13 R C -0.008 176.274 176.300 -0.030 0.000 0.935 13 R CA -0.213 55.873 56.100 -0.023 0.000 1.080 13 R CB 1.035 31.326 30.300 -0.015 0.000 1.155 13 R HN -0.012 nan 8.270 nan 0.000 0.531 14 A N 3.030 125.824 122.820 -0.044 0.000 2.540 14 A HA 0.203 4.523 4.320 0.000 0.000 0.239 14 A C -2.078 175.462 177.584 -0.074 0.000 1.061 14 A CA -0.845 51.151 52.037 -0.067 0.000 0.758 14 A CB -0.089 18.857 19.000 -0.090 0.000 0.991 14 A HN -0.045 nan 8.150 nan 0.000 0.502 15 P HA 0.081 nan 4.420 nan 0.000 0.270 15 P C 1.117 178.374 177.300 -0.071 0.000 1.223 15 P CA -0.401 62.685 63.100 -0.024 0.000 0.785 15 P CB 0.413 32.155 31.700 0.069 0.000 0.923 16 L N 1.302 122.517 121.223 -0.015 0.000 2.051 16 L HA -0.273 4.067 4.340 0.000 0.000 0.214 16 L C 2.442 179.228 176.870 -0.140 0.000 1.076 16 L CA 1.767 56.563 54.840 -0.072 0.000 0.758 16 L CB -0.897 41.146 42.059 -0.027 0.000 0.890 16 L HN 0.666 nan 8.230 nan 0.000 0.433 17 H N -0.800 118.221 119.070 -0.082 0.000 2.524 17 H HA -0.076 4.480 4.556 0.000 0.000 0.282 17 H C 1.355 176.704 175.328 0.035 0.000 1.016 17 H CA 1.019 57.070 56.048 0.006 0.000 1.270 17 H CB -0.174 29.639 29.762 0.086 0.000 1.394 17 H HN 0.501 nan 8.280 nan 0.000 0.568 18 E N 0.605 120.471 120.200 -0.557 0.000 2.474 18 E HA 0.100 4.450 4.350 0.000 0.000 0.194 18 E C 1.700 178.179 176.600 -0.201 0.000 1.041 18 E CA -0.259 55.908 56.400 -0.389 0.000 0.874 18 E CB 0.371 29.824 29.700 -0.412 0.000 0.914 18 E HN 0.419 nan 8.360 nan 0.000 0.498 19 R N -0.150 120.209 120.500 -0.235 0.000 2.297 19 R HA 0.039 4.379 4.340 0.000 0.000 0.197 19 R C 1.528 177.736 176.300 -0.154 0.000 0.943 19 R CA 0.200 56.188 56.100 -0.186 0.000 1.038 19 R CB 0.126 30.309 30.300 -0.194 0.000 0.957 19 R HN 0.244 nan 8.270 nan 0.000 0.484 20 H N 1.737 120.782 119.070 -0.041 0.000 2.387 20 H HA -0.117 4.439 4.556 0.000 0.000 0.299 20 H C 1.703 177.015 175.328 -0.027 0.000 1.090 20 H CA 1.434 57.467 56.048 -0.025 0.000 1.332 20 H CB 0.143 29.896 29.762 -0.013 0.000 1.386 20 H HN 0.264 nan 8.280 nan 0.000 0.516 21 K N 1.063 121.512 120.400 0.082 0.000 2.515 21 K HA -0.086 4.234 4.320 0.000 0.000 0.196 21 K C 1.326 177.933 176.600 0.011 0.000 1.038 21 K CA 0.961 57.269 56.287 0.035 0.000 0.967 21 K CB 0.007 32.516 32.500 0.014 0.000 0.780 21 K HN 0.326 nan 8.250 nan 0.000 0.483 22 Q N 1.119 120.918 119.800 -0.002 0.000 2.360 22 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 22 Q C 0.728 176.727 176.000 -0.002 0.000 0.915 22 Q CA 0.379 56.175 55.803 -0.011 0.000 0.943 22 Q CB 0.908 29.629 28.738 -0.029 0.000 1.064 22 Q HN 0.344 nan 8.270 nan 0.000 0.511 23 V N -2.515 117.406 119.914 0.013 0.000 2.854 23 V HA 0.396 4.516 4.120 0.000 0.000 0.366 23 V C -0.167 175.940 176.094 0.021 0.000 1.322 23 V CA -0.668 61.642 62.300 0.017 0.000 1.243 23 V CB -0.082 31.755 31.823 0.025 0.000 1.337 23 V HN 0.046 nan 8.190 nan 0.000 0.585 24 R N 1.308 121.818 120.500 0.016 0.000 2.486 24 R HA 0.897 5.237 4.340 0.000 0.000 0.286 24 R C -0.137 176.167 176.300 0.007 0.000 0.999 24 R CA 0.321 56.428 56.100 0.011 0.000 0.993 24 R CB 2.000 32.306 30.300 0.010 0.000 1.084 24 R HN 0.593 nan 8.270 nan 0.000 0.487 25 A N 1.031 123.853 122.820 0.004 0.000 2.498 25 A HA 0.439 4.759 4.320 0.000 0.000 0.298 25 A C -0.506 177.081 177.584 0.006 0.000 1.075 25 A CA -0.620 51.420 52.037 0.005 0.000 0.714 25 A CB 1.911 20.914 19.000 0.005 0.000 1.299 25 A HN 0.557 nan 8.150 nan 0.000 0.407 26 T N 1.003 115.563 114.554 0.009 0.000 2.926 26 T HA 0.460 4.810 4.350 0.000 0.000 0.307 26 T C 0.050 174.759 174.700 0.015 0.000 1.059 26 T CA 0.155 62.262 62.100 0.012 0.000 1.122 26 T CB -0.421 68.455 68.868 0.014 0.000 0.972 26 T HN 0.398 nan 8.240 nan 0.000 0.545 27 L N 3.407 124.642 121.223 0.020 0.000 2.399 27 L HA 0.413 4.753 4.340 0.000 0.000 0.265 27 L C 1.186 178.076 176.870 0.032 0.000 1.089 27 L CA -0.902 53.955 54.840 0.028 0.000 0.802 27 L CB 1.402 43.486 42.059 0.042 0.000 1.180 27 L HN 0.787 nan 8.230 nan 0.000 0.454 28 S N 0.903 116.625 115.700 0.036 0.000 2.606 28 S HA 0.182 4.652 4.470 0.000 0.000 0.257 28 S C 1.131 175.752 174.600 0.035 0.000 1.327 28 S CA -0.078 58.142 58.200 0.033 0.000 0.984 28 S CB 1.050 64.271 63.200 0.034 0.000 0.941 28 S HN 0.707 nan 8.310 nan 0.000 0.576 29 A N 0.975 123.812 122.820 0.027 0.000 1.883 29 A HA -0.134 4.186 4.320 0.000 0.000 0.217 29 A C 1.903 179.502 177.584 0.025 0.000 1.186 29 A CA 1.828 53.879 52.037 0.023 0.000 0.624 29 A CB -1.255 17.755 19.000 0.016 0.000 0.822 29 A HN 0.904 nan 8.150 nan 0.000 0.444 30 D N 0.123 120.538 120.400 0.025 0.000 2.092 30 D HA -0.143 4.497 4.640 0.000 0.000 0.193 30 D C 2.016 178.337 176.300 0.035 0.000 0.994 30 D CA 1.383 55.395 54.000 0.020 0.000 0.828 30 D CB -0.482 40.330 40.800 0.020 0.000 0.963 30 D HN 0.442 nan 8.370 nan 0.000 0.450 31 L N 0.618 121.886 121.223 0.075 0.000 2.079 31 L HA -0.170 4.170 4.340 0.000 0.000 0.210 31 L C 2.692 179.661 176.870 0.165 0.000 1.081 31 L CA 1.084 56.019 54.840 0.158 0.000 0.752 31 L CB -0.280 41.876 42.059 0.162 0.000 0.896 31 L HN -0.020 nan 8.230 nan 0.000 0.433 32 R N -0.199 120.357 120.500 0.094 0.000 2.081 32 R HA -0.210 4.130 4.340 0.000 0.000 0.235 32 R C 2.251 178.585 176.300 0.056 0.000 1.131 32 R CA 1.573 57.719 56.100 0.078 0.000 0.960 32 R CB -0.248 30.080 30.300 0.047 0.000 0.856 32 R HN 0.239 nan 8.270 nan 0.000 0.436 33 E N 1.165 121.379 120.200 0.025 0.000 2.106 33 E HA -0.196 4.154 4.350 0.000 0.000 0.192 33 E C 1.744 178.314 176.600 -0.050 0.000 0.984 33 E CA 1.438 57.833 56.400 -0.007 0.000 0.806 33 E CB 0.015 29.706 29.700 -0.015 0.000 0.750 33 E HN 0.304 nan 8.360 nan 0.000 0.458 34 E N -1.350 118.795 120.200 -0.090 0.000 2.072 34 E HA -0.171 4.179 4.350 0.000 0.000 0.191 34 E C 0.761 177.108 176.600 -0.422 0.000 0.985 34 E CA 1.118 57.339 56.400 -0.299 0.000 0.801 34 E CB -0.049 29.387 29.700 -0.440 0.000 0.750 34 E HN 0.446 nan 8.360 nan 0.000 0.452 35 Y N -1.078 119.222 120.300 -0.000 0.000 2.531 35 Y HA 0.330 4.880 4.550 0.000 0.000 0.249 35 Y C 0.841 176.740 175.900 -0.001 0.000 1.168 35 Y CA 0.053 58.153 58.100 -0.001 0.000 1.226 35 Y CB 1.345 39.804 38.460 -0.002 0.000 1.177 35 Y HN 0.114 nan 8.280 nan 0.000 0.527 36 G N 1.600 110.460 108.800 0.101 0.000 2.371 36 G HA2 -0.260 3.700 3.960 0.000 0.000 0.299 36 G HA3 -0.260 3.700 3.960 0.000 0.000 0.299 36 G C -0.319 174.623 174.900 0.070 0.000 1.014 36 G CA 0.252 45.391 45.100 0.066 0.000 1.097 36 G HN 0.444 nan 8.290 nan 0.000 0.512 37 Q N -2.066 117.780 119.800 0.078 0.000 2.418 37 Q HA 0.507 4.847 4.340 0.000 0.000 0.282 37 Q C 0.899 176.927 176.000 0.046 0.000 1.044 37 Q CA -0.956 54.880 55.803 0.055 0.000 0.813 37 Q CB 1.456 30.225 28.738 0.052 0.000 1.428 37 Q HN 0.220 nan 8.270 nan 0.000 0.402 38 R N 0.776 121.294 120.500 0.030 0.000 2.156 38 R HA 0.101 4.441 4.340 0.000 0.000 0.207 38 R C 0.089 176.402 176.300 0.022 0.000 1.040 38 R CA 1.055 57.171 56.100 0.025 0.000 1.013 38 R CB 0.484 30.795 30.300 0.019 0.000 0.931 38 R HN 0.707 nan 8.270 nan 0.000 0.465 39 N N -1.174 117.535 118.700 0.015 0.000 2.853 39 N HA 0.329 5.069 4.740 0.000 0.000 0.258 39 N C -1.707 173.800 175.510 -0.005 0.000 1.444 39 N CA -0.822 52.232 53.050 0.007 0.000 0.837 39 N CB 2.195 40.686 38.487 0.006 0.000 1.489 39 N HN -0.090 nan 8.380 nan 0.000 0.529 40 V N -0.599 119.307 119.914 -0.014 0.000 3.206 40 V HA 0.448 4.568 4.120 0.000 0.000 0.305 40 V C -1.064 175.016 176.094 -0.023 0.000 1.257 40 V CA -0.984 61.296 62.300 -0.033 0.000 1.057 40 V CB 2.522 34.308 31.823 -0.061 0.000 1.075 40 V HN 0.797 nan 8.190 nan 0.000 0.443 41 R N 2.519 123.001 120.500 -0.030 0.000 2.210 41 R HA 0.505 4.845 4.340 0.000 0.000 0.338 41 R C -1.008 175.283 176.300 -0.015 0.000 1.062 41 R CA -0.332 55.762 56.100 -0.011 0.000 0.902 41 R CB 0.870 31.162 30.300 -0.013 0.000 1.050 41 R HN 0.620 nan 8.270 nan 0.000 0.461 42 V N 5.473 125.385 119.914 -0.002 0.000 2.617 42 V HA -0.051 4.069 4.120 0.000 0.000 0.304 42 V C 0.649 176.741 176.094 -0.002 0.000 1.040 42 V CA 0.506 62.803 62.300 -0.005 0.000 1.149 42 V CB 0.286 32.111 31.823 0.003 0.000 0.914 42 V HN 0.833 nan 8.190 nan 0.000 0.487 43 N N 2.743 121.435 118.700 -0.013 0.000 2.404 43 N HA 0.477 5.217 4.740 0.000 0.000 0.297 43 N C 0.613 176.117 175.510 -0.010 0.000 1.163 43 N CA -0.285 52.757 53.050 -0.013 0.000 0.864 43 N CB 2.068 40.540 38.487 -0.026 0.000 1.247 43 N HN 0.689 nan 8.380 nan 0.000 0.510 44 A N 0.342 123.156 122.820 -0.011 0.000 2.250 44 A HA 0.139 4.459 4.320 0.000 0.000 0.208 44 A C 1.287 178.865 177.584 -0.009 0.000 1.254 44 A CA 0.953 52.983 52.037 -0.011 0.000 0.858 44 A CB -0.748 18.241 19.000 -0.017 0.000 0.820 44 A HN 0.761 nan 8.150 nan 0.000 0.484 45 G N -1.362 107.431 108.800 -0.010 0.000 2.649 45 G HA2 0.153 4.113 3.960 0.000 0.000 0.199 45 G HA3 0.153 4.113 3.960 0.000 0.000 0.199 45 G C -0.037 174.859 174.900 -0.007 0.000 1.085 45 G CA -0.078 45.017 45.100 -0.008 0.000 0.804 45 G HN 0.383 nan 8.290 nan 0.000 0.671 46 D N 1.381 121.775 120.400 -0.010 0.000 2.364 46 D HA 0.291 4.931 4.640 0.000 0.000 0.236 46 D C 0.068 176.368 176.300 -0.000 0.000 1.221 46 D CA 0.826 54.821 54.000 -0.008 0.000 0.891 46 D CB 0.844 41.636 40.800 -0.013 0.000 1.190 46 D HN -0.059 nan 8.370 nan 0.000 0.449 47 T N 0.313 114.869 114.554 0.004 0.000 2.888 47 T HA 0.551 4.901 4.350 0.000 0.000 0.284 47 T C -0.270 174.436 174.700 0.009 0.000 1.017 47 T CA -0.591 61.514 62.100 0.008 0.000 1.022 47 T CB 1.789 70.664 68.868 0.012 0.000 1.013 47 T HN 0.056 nan 8.240 nan 0.000 0.465 48 V N 2.179 122.099 119.914 0.010 0.000 3.114 48 V HA 0.557 4.677 4.120 0.000 0.000 0.308 48 V C -1.395 174.709 176.094 0.015 0.000 1.168 48 V CA -1.032 61.274 62.300 0.011 0.000 1.015 48 V CB 2.477 34.303 31.823 0.006 0.000 1.050 48 V HN 1.024 nan 8.190 nan 0.000 0.433 49 E N 2.680 122.891 120.200 0.018 0.000 2.176 49 E HA 0.659 5.009 4.350 0.000 0.000 0.267 49 E C -1.415 175.202 176.600 0.028 0.000 0.893 49 E CA -0.745 55.670 56.400 0.025 0.000 0.761 49 E CB 2.066 31.781 29.700 0.025 0.000 1.133 49 E HN 0.299 nan 8.360 nan 0.000 0.409 50 V N 5.120 125.058 119.914 0.039 0.000 2.470 50 V HA 0.012 4.132 4.120 0.000 0.000 0.276 50 V C 0.819 176.944 176.094 0.050 0.000 1.040 50 V CA 0.024 62.353 62.300 0.049 0.000 1.008 50 V CB 0.321 32.195 31.823 0.086 0.000 0.990 50 V HN 0.791 nan 8.190 nan 0.000 0.477 51 L N 4.406 125.653 121.223 0.040 0.000 2.640 51 L HA 0.300 4.640 4.340 0.000 0.000 0.230 51 L C 1.864 178.756 176.870 0.036 0.000 1.123 51 L CA 0.131 54.991 54.840 0.034 0.000 0.900 51 L CB -0.034 42.040 42.059 0.025 0.000 1.146 51 L HN 0.564 nan 8.230 nan 0.000 0.484 52 R N -0.541 119.987 120.500 0.046 0.000 2.840 52 R HA 0.269 4.609 4.340 0.000 0.000 0.173 52 R C 1.183 177.518 176.300 0.058 0.000 0.791 52 R CA 0.722 56.847 56.100 0.043 0.000 1.069 52 R CB -0.449 29.870 30.300 0.033 0.000 1.537 52 R HN 0.188 nan 8.270 nan 0.000 0.609 53 G N 1.374 110.228 108.800 0.090 0.000 2.335 53 G HA2 -0.137 3.823 3.960 0.000 0.000 0.285 53 G HA3 -0.137 3.823 3.960 0.000 0.000 0.285 53 G C 0.331 175.296 174.900 0.108 0.000 1.448 53 G CA 0.223 45.398 45.100 0.126 0.000 1.070 53 G HN 0.075 nan 8.290 nan 0.000 0.564 54 D N -0.832 119.644 120.400 0.126 0.000 2.347 54 D HA 0.046 4.686 4.640 0.000 0.000 0.213 54 D C 1.445 177.603 176.300 -0.236 0.000 0.985 54 D CA 0.497 54.447 54.000 -0.084 0.000 0.879 54 D CB 0.060 40.746 40.800 -0.190 0.000 0.919 54 D HN 0.217 nan 8.370 nan 0.000 0.526 55 F N 0.642 120.587 119.950 -0.008 0.000 2.641 55 F HA 0.352 4.879 4.527 0.000 0.000 0.302 55 F C 1.079 176.877 175.800 -0.004 0.000 1.098 55 F CA -0.737 57.259 58.000 -0.007 0.000 1.318 55 F CB -0.305 38.689 39.000 -0.010 0.000 1.035 55 F HN -0.245 nan 8.300 nan 0.000 0.551 56 A N 0.379 123.274 122.820 0.125 0.000 2.567 56 A HA 0.394 4.714 4.320 0.000 0.000 0.240 56 A C 1.554 179.171 177.584 0.057 0.000 1.053 56 A CA 1.069 53.154 52.037 0.079 0.000 0.755 56 A CB -0.645 18.383 19.000 0.046 0.000 0.978 56 A HN 0.991 nan 8.150 nan 0.000 0.507 57 G N 1.604 110.437 108.800 0.054 0.000 2.232 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.226 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.226 57 G C 0.096 175.025 174.900 0.049 0.000 0.996 57 G CA 0.312 45.436 45.100 0.040 0.000 0.626 57 G HN 0.832 nan 8.290 nan 0.000 0.509 58 E N 0.833 121.078 120.200 0.076 0.000 2.319 58 E HA 0.567 4.917 4.350 0.000 0.000 0.268 58 E C -0.186 176.451 176.600 0.061 0.000 1.050 58 E CA -0.239 56.208 56.400 0.079 0.000 0.878 58 E CB 1.080 30.860 29.700 0.133 0.000 1.066 58 E HN 0.493 nan 8.360 nan 0.000 0.406 59 E N -0.085 120.143 120.200 0.047 0.000 2.299 59 E HA 0.688 5.038 4.350 0.000 0.000 0.265 59 E C -0.562 176.055 176.600 0.028 0.000 0.911 59 E CA -0.879 55.541 56.400 0.033 0.000 0.789 59 E CB 2.244 31.960 29.700 0.027 0.000 1.246 59 E HN 0.586 nan 8.360 nan 0.000 0.427 60 G N 0.820 109.631 108.800 0.019 0.000 2.466 60 G HA2 0.152 4.112 3.960 0.000 0.000 0.291 60 G HA3 0.152 4.112 3.960 0.000 0.000 0.291 60 G C -1.641 173.264 174.900 0.009 0.000 1.460 60 G CA -0.805 44.304 45.100 0.014 0.000 0.791 60 G HN 0.463 nan 8.290 nan 0.000 0.505 61 E N -0.099 120.106 120.200 0.009 0.000 2.283 61 E HA 0.466 4.816 4.350 0.000 0.000 0.278 61 E C -0.004 176.601 176.600 0.007 0.000 1.027 61 E CA -0.578 55.827 56.400 0.007 0.000 0.843 61 E CB 1.367 31.072 29.700 0.008 0.000 1.062 61 E HN 0.260 nan 8.360 nan 0.000 0.401 62 V N 6.527 126.445 119.914 0.006 0.000 2.521 62 V HA -0.040 4.080 4.120 0.000 0.000 0.286 62 V C 1.074 177.174 176.094 0.011 0.000 1.034 62 V CA -0.024 62.282 62.300 0.010 0.000 1.045 62 V CB 0.743 32.569 31.823 0.005 0.000 0.974 62 V HN 0.738 nan 8.190 nan 0.000 0.480 63 I N 3.056 123.641 120.570 0.024 0.000 3.708 63 I HA 0.212 4.382 4.170 0.000 0.000 0.302 63 I C 0.716 176.822 176.117 -0.019 0.000 1.255 63 I CA 0.700 62.009 61.300 0.014 0.000 1.362 63 I CB -0.592 37.430 38.000 0.038 0.000 1.100 63 I HN 0.780 nan 8.210 nan 0.000 0.434 64 N N -0.187 118.492 118.700 -0.035 0.000 2.446 64 N HA 0.396 5.136 4.740 0.000 0.000 0.272 64 N C -1.674 173.772 175.510 -0.107 0.000 1.127 64 N CA -0.249 52.722 53.050 -0.131 0.000 0.896 64 N CB 2.263 40.545 38.487 -0.343 0.000 1.658 64 N HN -0.259 nan 8.380 nan 0.000 0.483 65 V N 2.256 122.116 119.914 -0.090 0.000 2.409 65 V HA 0.356 4.476 4.120 0.000 0.000 0.290 65 V C -0.975 175.082 176.094 -0.061 0.000 1.017 65 V CA -0.754 61.517 62.300 -0.048 0.000 0.841 65 V CB 1.310 33.127 31.823 -0.011 0.000 1.003 65 V HN 0.699 nan 8.190 nan 0.000 0.426 66 D N 4.387 124.750 120.400 -0.061 0.000 2.396 66 D HA 0.326 4.966 4.640 0.000 0.000 0.225 66 D C 0.930 177.205 176.300 -0.041 0.000 1.121 66 D CA -0.182 53.783 54.000 -0.057 0.000 0.853 66 D CB 1.645 42.414 40.800 -0.053 0.000 1.043 66 D HN 0.405 nan 8.370 nan 0.000 0.500 67 L N 2.695 123.886 121.223 -0.053 0.000 2.093 67 L HA -0.116 4.224 4.340 0.000 0.000 0.208 67 L C 1.989 178.817 176.870 -0.069 0.000 1.085 67 L CA 0.691 55.484 54.840 -0.078 0.000 0.755 67 L CB -0.144 41.836 42.059 -0.131 0.000 0.904 67 L HN 0.435 nan 8.230 nan 0.000 0.435 68 D N 1.016 121.383 120.400 -0.054 0.000 2.103 68 D HA -0.221 4.419 4.640 0.000 0.000 0.190 68 D C 1.828 178.109 176.300 -0.032 0.000 0.997 68 D CA 1.613 55.588 54.000 -0.042 0.000 0.833 68 D CB 0.129 40.910 40.800 -0.032 0.000 0.961 68 D HN 0.183 nan 8.370 nan 0.000 0.447 69 K N -0.400 119.987 120.400 -0.022 0.000 2.404 69 K HA 0.367 4.687 4.320 0.000 0.000 0.194 69 K C 0.518 177.113 176.600 -0.009 0.000 1.023 69 K CA 0.508 56.789 56.287 -0.010 0.000 1.094 69 K CB 0.430 32.932 32.500 0.005 0.000 0.841 69 K HN 0.186 nan 8.250 nan 0.000 0.523 70 A N 0.881 123.689 122.820 -0.019 0.000 2.610 70 A HA -0.151 4.170 4.320 0.000 0.000 0.299 70 A C -0.108 177.476 177.584 0.000 0.000 1.487 70 A CA 0.579 52.606 52.037 -0.016 0.000 0.743 70 A CB -1.973 17.015 19.000 -0.020 0.000 1.070 70 A HN 0.085 nan 8.150 nan 0.000 0.439 71 V N 0.368 120.289 119.914 0.012 0.000 3.130 71 V HA 0.851 4.971 4.120 0.000 0.000 0.310 71 V C 0.211 176.340 176.094 0.059 0.000 1.158 71 V CA -0.183 62.138 62.300 0.035 0.000 1.029 71 V CB 2.351 34.205 31.823 0.051 0.000 1.057 71 V HN 1.117 nan 8.190 nan 0.000 0.436 72 I N -0.836 119.786 120.570 0.086 0.000 2.828 72 I HA 0.750 4.920 4.170 0.000 0.000 0.302 72 I C -1.322 174.935 176.117 0.232 0.000 1.101 72 I CA -0.704 60.664 61.300 0.115 0.000 1.031 72 I CB 2.533 40.561 38.000 0.045 0.000 1.231 72 I HN 0.561 nan 8.210 nan 0.000 0.427 73 H N 3.531 122.571 119.070 -0.050 0.000 2.476 73 H HA 0.688 5.244 4.556 0.000 0.000 0.328 73 H C -0.760 174.529 175.328 -0.063 0.000 1.073 73 H CA -0.748 55.261 56.048 -0.065 0.000 1.229 73 H CB 2.046 31.778 29.762 -0.050 0.000 1.432 73 H HN 0.433 nan 8.280 nan 0.000 0.477 74 V N 2.715 122.625 119.914 -0.007 0.000 2.513 74 V HA 0.130 4.250 4.120 0.000 0.000 0.299 74 V C 0.447 176.519 176.094 -0.037 0.000 1.035 74 V CA -1.097 61.188 62.300 -0.025 0.000 0.889 74 V CB 1.841 33.630 31.823 -0.058 0.000 0.988 74 V HN 0.778 nan 8.190 nan 0.000 0.440 75 E N 3.568 123.763 120.200 -0.008 0.000 2.529 75 E HA -0.049 4.301 4.350 0.000 0.000 0.259 75 E C 0.177 176.772 176.600 -0.009 0.000 0.966 75 E CA 0.641 57.039 56.400 -0.003 0.000 0.937 75 E CB 0.156 29.860 29.700 0.008 0.000 0.923 75 E HN 0.765 nan 8.360 nan 0.000 0.468 76 D N 1.534 121.931 120.400 -0.006 0.000 2.792 76 D HA -0.169 4.471 4.640 0.000 0.000 0.192 76 D C -0.488 175.820 176.300 0.014 0.000 1.007 76 D CA 0.974 54.985 54.000 0.018 0.000 1.020 76 D CB -1.024 39.801 40.800 0.042 0.000 1.089 76 D HN 0.261 nan 8.370 nan 0.000 0.438 77 V N 2.241 122.087 119.914 -0.113 0.000 2.276 77 V HA 0.365 4.485 4.120 0.000 0.000 0.249 77 V C 0.977 176.850 176.094 -0.369 0.000 1.160 77 V CA 0.752 62.810 62.300 -0.403 0.000 1.042 77 V CB 0.611 32.095 31.823 -0.566 0.000 1.224 77 V HN 0.319 nan 8.190 nan 0.000 0.496 78 T N 2.253 116.739 114.554 -0.114 0.000 2.864 78 T HA 0.847 5.197 4.350 0.000 0.000 0.289 78 T C -0.819 173.942 174.700 0.101 0.000 1.082 78 T CA -0.899 61.175 62.100 -0.044 0.000 1.009 78 T CB 2.091 70.957 68.868 -0.002 0.000 1.234 78 T HN 0.171 nan 8.240 nan 0.000 0.526 79 L N 0.380 121.633 121.223 0.050 0.000 2.370 79 L HA 0.601 4.941 4.340 0.000 0.000 0.266 79 L C -0.332 176.563 176.870 0.042 0.000 1.002 79 L CA -0.964 53.921 54.840 0.075 0.000 0.818 79 L CB 2.311 44.401 42.059 0.051 0.000 1.325 79 L HN 0.851 nan 8.230 nan 0.000 0.418 80 E N 3.192 123.416 120.200 0.040 0.000 2.115 80 E HA 0.273 4.623 4.350 0.000 0.000 0.282 80 E C -0.744 175.867 176.600 0.019 0.000 0.987 80 E CA -0.610 55.806 56.400 0.026 0.000 0.797 80 E CB 1.002 30.716 29.700 0.024 0.000 1.086 80 E HN 0.385 nan 8.360 nan 0.000 0.397 81 K N 2.063 122.471 120.400 0.014 0.000 2.143 81 K HA 0.078 4.398 4.320 0.000 0.000 0.239 81 K C 1.131 177.736 176.600 0.010 0.000 1.048 81 K CA 0.095 56.388 56.287 0.011 0.000 0.867 81 K CB 0.368 32.874 32.500 0.009 0.000 1.088 81 K HN 0.517 nan 8.250 nan 0.000 0.510 82 T N 0.905 115.463 114.554 0.008 0.000 2.812 82 T HA -0.138 4.212 4.350 0.000 0.000 0.264 82 T C 1.260 175.964 174.700 0.006 0.000 1.042 82 T CA 1.797 63.901 62.100 0.007 0.000 1.140 82 T CB -0.403 68.468 68.868 0.006 0.000 0.870 82 T HN 0.718 nan 8.240 nan 0.000 0.445 83 D N 0.842 121.246 120.400 0.006 0.000 2.378 83 D HA 0.175 4.815 4.640 0.000 0.000 0.222 83 D C 1.590 177.894 176.300 0.007 0.000 0.980 83 D CA 0.950 54.954 54.000 0.006 0.000 0.907 83 D CB -0.602 40.201 40.800 0.006 0.000 0.899 83 D HN 0.510 nan 8.370 nan 0.000 0.527 84 G N -0.019 108.786 108.800 0.008 0.000 2.259 84 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 84 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 84 G C 0.118 175.024 174.900 0.010 0.000 1.001 84 G CA 0.042 45.147 45.100 0.009 0.000 0.627 84 G HN 0.644 nan 8.290 nan 0.000 0.501 85 E N 1.191 121.397 120.200 0.010 0.000 2.437 85 E HA 0.323 4.673 4.350 0.000 0.000 0.263 85 E C -0.130 176.477 176.600 0.012 0.000 1.030 85 E CA 0.252 56.659 56.400 0.011 0.000 0.934 85 E CB 0.285 29.991 29.700 0.010 0.000 0.943 85 E HN 0.409 nan 8.360 nan 0.000 0.444 86 E N 3.393 123.601 120.200 0.013 0.000 2.114 86 E HA 0.285 4.635 4.350 0.000 0.000 0.266 86 E C -1.012 175.592 176.600 0.007 0.000 0.896 86 E CA -0.841 55.567 56.400 0.014 0.000 0.750 86 E CB 1.266 30.977 29.700 0.018 0.000 1.121 86 E HN 0.410 nan 8.360 nan 0.000 0.413 87 V N 2.116 122.029 119.914 -0.001 0.000 2.769 87 V HA 0.716 4.836 4.120 0.000 0.000 0.312 87 V C -2.460 173.597 176.094 -0.062 0.000 1.058 87 V CA -2.548 59.742 62.300 -0.017 0.000 0.952 87 V CB 1.352 33.168 31.823 -0.012 0.000 1.019 87 V HN 0.559 nan 8.190 nan 0.000 0.445 88 P HA 0.239 nan 4.420 nan 0.000 0.271 88 P C -1.042 176.063 177.300 -0.325 0.000 1.218 88 P CA -0.235 62.704 63.100 -0.268 0.000 0.780 88 P CB 0.866 32.310 31.700 -0.426 0.000 0.901 89 R N 4.053 124.339 120.500 -0.357 0.000 2.247 89 R HA 0.442 4.782 4.340 0.000 0.000 0.329 89 R C -2.527 173.560 176.300 -0.355 0.000 1.014 89 R CA -2.577 53.341 56.100 -0.303 0.000 0.907 89 R CB -0.654 29.462 30.300 -0.308 0.000 1.146 89 R HN 0.272 nan 8.270 nan 0.000 0.499 90 P HA -0.032 nan 4.420 nan 0.000 0.264 90 P C -0.888 176.336 177.300 -0.127 0.000 1.179 90 P CA 0.355 63.336 63.100 -0.199 0.000 0.763 90 P CB 0.502 32.155 31.700 -0.079 0.000 0.806 91 L N 1.881 123.058 121.223 -0.076 0.000 2.370 91 L HA 0.437 4.777 4.340 0.000 0.000 0.266 91 L C 0.231 177.092 176.870 -0.015 0.000 1.002 91 L CA -0.916 53.891 54.840 -0.056 0.000 0.818 91 L CB 2.040 44.055 42.059 -0.074 0.000 1.325 91 L HN 0.302 nan 8.230 nan 0.000 0.418 92 D N 0.623 121.017 120.400 -0.009 0.000 2.256 92 D HA 0.061 4.701 4.640 0.000 0.000 0.250 92 D C 1.053 177.354 176.300 0.002 0.000 1.093 92 D CA -0.133 53.867 54.000 -0.000 0.000 0.882 92 D CB 2.093 42.894 40.800 0.002 0.000 1.185 92 D HN 0.734 nan 8.370 nan 0.000 0.437 93 T N 0.107 114.664 114.554 0.004 0.000 2.977 93 T HA -0.170 4.180 4.350 0.000 0.000 0.271 93 T C 1.811 176.515 174.700 0.006 0.000 1.105 93 T CA 1.198 63.301 62.100 0.005 0.000 1.116 93 T CB -0.029 68.843 68.868 0.007 0.000 0.878 93 T HN 0.258 nan 8.240 nan 0.000 0.509 94 S N 1.923 117.627 115.700 0.006 0.000 2.442 94 S HA -0.078 4.392 4.470 0.000 0.000 0.236 94 S C 1.482 176.088 174.600 0.010 0.000 1.007 94 S CA 0.825 59.029 58.200 0.007 0.000 0.965 94 S CB -0.595 62.609 63.200 0.006 0.000 0.773 94 S HN 0.574 nan 8.310 nan 0.000 0.504 95 N N 0.683 119.390 118.700 0.011 0.000 2.251 95 N HA 0.278 5.018 4.740 0.000 0.000 0.217 95 N C -0.735 174.785 175.510 0.017 0.000 1.124 95 N CA 0.070 53.130 53.050 0.016 0.000 0.843 95 N CB 1.104 39.603 38.487 0.020 0.000 1.024 95 N HN 0.194 nan 8.380 nan 0.000 0.501 96 V N 0.287 120.209 119.914 0.013 0.000 3.001 96 V HA 0.482 4.602 4.120 0.000 0.000 0.314 96 V C -0.522 175.580 176.094 0.013 0.000 1.099 96 V CA -0.935 61.372 62.300 0.012 0.000 0.989 96 V CB 3.433 35.260 31.823 0.006 0.000 1.040 96 V HN 0.025 nan 8.190 nan 0.000 0.434 97 R N 2.285 122.793 120.500 0.014 0.000 2.538 97 R HA 0.622 4.962 4.340 0.000 0.000 0.292 97 R C -1.888 174.421 176.300 0.014 0.000 1.008 97 R CA -0.448 55.661 56.100 0.015 0.000 0.896 97 R CB 2.009 32.319 30.300 0.018 0.000 1.187 97 R HN 0.505 nan 8.270 nan 0.000 0.440 98 V N 4.477 124.398 119.914 0.012 0.000 2.470 98 V HA 0.081 4.201 4.120 0.000 0.000 0.276 98 V C 1.397 177.502 176.094 0.019 0.000 1.040 98 V CA 0.352 62.658 62.300 0.011 0.000 1.008 98 V CB 1.099 32.923 31.823 0.002 0.000 0.990 98 V HN 1.017 nan 8.190 nan 0.000 0.477 99 T N -0.441 114.125 114.554 0.020 0.000 2.990 99 T HA 0.161 4.511 4.350 0.000 0.000 0.249 99 T C 0.328 175.047 174.700 0.031 0.000 1.039 99 T CA 0.071 62.187 62.100 0.027 0.000 1.036 99 T CB 0.449 69.331 68.868 0.023 0.000 0.994 99 T HN 0.598 nan 8.240 nan 0.000 0.489 100 D N 0.245 120.660 120.400 0.024 0.000 2.947 100 D HA 0.427 5.067 4.640 0.000 0.000 0.224 100 D C -1.291 175.016 176.300 0.012 0.000 1.230 100 D CA -0.496 53.519 54.000 0.026 0.000 0.871 100 D CB 2.401 43.214 40.800 0.023 0.000 1.671 100 D HN 0.186 nan 8.370 nan 0.000 0.507 101 L N 1.942 123.171 121.223 0.010 0.000 2.334 101 L HA 0.365 4.705 4.340 0.000 0.000 0.275 101 L C 0.275 177.136 176.870 -0.016 0.000 1.036 101 L CA -0.812 54.015 54.840 -0.022 0.000 0.807 101 L CB 1.616 43.632 42.059 -0.072 0.000 1.231 101 L HN 0.304 nan 8.230 nan 0.000 0.438 102 D N 3.142 123.526 120.400 -0.028 0.000 2.443 102 D HA 0.236 4.876 4.640 0.000 0.000 0.221 102 D C -0.136 176.146 176.300 -0.031 0.000 1.097 102 D CA -0.203 53.785 54.000 -0.019 0.000 0.865 102 D CB 1.068 41.858 40.800 -0.018 0.000 1.034 102 D HN 0.404 nan 8.370 nan 0.000 0.511 103 L N 3.517 124.728 121.223 -0.020 0.000 2.912 103 L HA 0.230 4.570 4.340 0.000 0.000 0.240 103 L C 1.602 178.465 176.870 -0.012 0.000 1.262 103 L CA -0.213 54.612 54.840 -0.024 0.000 1.058 103 L CB 0.163 42.217 42.059 -0.009 0.000 1.383 103 L HN 0.287 nan 8.230 nan 0.000 0.512 104 E N 0.227 120.420 120.200 -0.012 0.000 2.338 104 E HA -0.151 4.199 4.350 0.000 0.000 0.197 104 E C 0.279 176.872 176.600 -0.011 0.000 1.007 104 E CA 0.607 57.003 56.400 -0.008 0.000 0.849 104 E CB 0.151 29.847 29.700 -0.007 0.000 0.774 104 E HN 0.363 nan 8.360 nan 0.000 0.506 105 D N 0.347 120.736 120.400 -0.018 0.000 2.274 105 D HA 0.032 4.672 4.640 0.000 0.000 0.239 105 D C 0.474 176.763 176.300 -0.019 0.000 1.104 105 D CA -0.102 53.886 54.000 -0.020 0.000 0.840 105 D CB 1.068 41.851 40.800 -0.028 0.000 1.100 105 D HN -0.101 nan 8.370 nan 0.000 0.477 106 E N 2.566 122.758 120.200 -0.013 0.000 2.058 106 E HA -0.229 4.121 4.350 0.000 0.000 0.194 106 E C 1.419 178.011 176.600 -0.014 0.000 0.997 106 E CA 1.214 57.608 56.400 -0.009 0.000 0.801 106 E CB 0.162 29.859 29.700 -0.006 0.000 0.746 106 E HN 0.511 nan 8.360 nan 0.000 0.450 107 K N 0.619 121.007 120.400 -0.020 0.000 2.026 107 K HA -0.161 4.159 4.320 0.000 0.000 0.208 107 K C 2.337 178.915 176.600 -0.037 0.000 1.048 107 K CA 1.087 57.359 56.287 -0.026 0.000 0.929 107 K CB -0.183 32.299 32.500 -0.029 0.000 0.713 107 K HN 0.011 nan 8.250 nan 0.000 0.439 108 R N 1.553 122.024 120.500 -0.048 0.000 2.073 108 R HA -0.190 4.150 4.340 0.000 0.000 0.234 108 R C 2.256 178.512 176.300 -0.072 0.000 1.134 108 R CA 1.792 57.851 56.100 -0.068 0.000 0.952 108 R CB -0.090 30.165 30.300 -0.076 0.000 0.850 108 R HN 0.264 nan 8.270 nan 0.000 0.433 109 E N -0.166 120.003 120.200 -0.053 0.000 2.058 109 E HA -0.226 4.124 4.350 0.000 0.000 0.194 109 E C 1.795 178.393 176.600 -0.004 0.000 0.997 109 E CA 1.426 57.805 56.400 -0.034 0.000 0.801 109 E CB -0.157 29.543 29.700 0.000 0.000 0.746 109 E HN 0.463 nan 8.360 nan 0.000 0.450 110 A N 1.427 124.247 122.820 -0.001 0.000 1.883 110 A HA -0.233 4.087 4.320 0.000 0.000 0.217 110 A C 2.236 179.824 177.584 0.007 0.000 1.186 110 A CA 1.736 53.780 52.037 0.010 0.000 0.624 110 A CB -0.667 18.334 19.000 0.003 0.000 0.822 110 A HN 0.255 nan 8.150 nan 0.000 0.444 111 R N -0.531 119.960 120.500 -0.016 0.000 2.083 111 R HA -0.119 4.221 4.340 0.000 0.000 0.237 111 R C 2.106 178.395 176.300 -0.017 0.000 1.137 111 R CA 1.708 57.795 56.100 -0.022 0.000 0.951 111 R CB -0.424 29.850 30.300 -0.043 0.000 0.851 111 R HN 0.562 nan 8.270 nan 0.000 0.434 112 L N 0.171 121.366 121.223 -0.047 0.000 1.994 112 L HA -0.198 4.142 4.340 0.000 0.000 0.208 112 L C 2.412 179.346 176.870 0.108 0.000 1.071 112 L CA 1.711 56.513 54.840 -0.063 0.000 0.745 112 L CB -0.455 41.412 42.059 -0.320 0.000 0.892 112 L HN 0.306 nan 8.230 nan 0.000 0.431 113 E N -0.089 120.207 120.200 0.161 0.000 2.110 113 E HA -0.125 4.225 4.350 0.000 0.000 0.193 113 E C 1.105 177.764 176.600 0.099 0.000 0.988 113 E CA 0.796 57.312 56.400 0.193 0.000 0.804 113 E CB 0.031 29.823 29.700 0.154 0.000 0.745 113 E HN 0.473 nan 8.360 nan 0.000 0.458 114 S N 0.647 116.384 115.700 0.061 0.000 2.566 114 S HA -0.090 4.380 4.470 0.000 0.000 0.280 114 S C 0.936 175.561 174.600 0.041 0.000 1.343 114 S CA 0.247 58.470 58.200 0.039 0.000 1.036 114 S CB 1.175 64.389 63.200 0.023 0.000 0.866 114 S HN 0.338 nan 8.310 nan 0.000 0.526 115 E N 0.471 120.689 120.200 0.030 0.000 2.251 115 E HA 0.005 4.355 4.350 0.000 0.000 0.194 115 E C 0.701 177.313 176.600 0.021 0.000 0.964 115 E CA 0.354 56.771 56.400 0.028 0.000 0.868 115 E CB -0.263 29.449 29.700 0.021 0.000 0.828 115 E HN 0.662 nan 8.360 nan 0.000 0.481 116 D N 0.739 121.149 120.400 0.016 0.000 2.371 116 D HA -0.012 4.628 4.640 0.000 0.000 0.221 116 D C -0.144 176.163 176.300 0.011 0.000 0.986 116 D CA 0.804 54.812 54.000 0.012 0.000 0.899 116 D CB 0.135 40.941 40.800 0.010 0.000 0.902 116 D HN 0.203 nan 8.370 nan 0.000 0.530 117 D N -0.418 119.990 120.400 0.012 0.000 2.645 117 D HA 0.199 4.839 4.640 0.000 0.000 0.228 117 D C -0.903 175.401 176.300 0.006 0.000 1.148 117 D CA -0.417 53.587 54.000 0.007 0.000 0.860 117 D CB 2.383 43.184 40.800 0.002 0.000 1.548 117 D HN -0.091 nan 8.370 nan 0.000 0.460 118 S N 0.255 115.954 115.700 -0.000 0.000 2.532 118 S HA 0.923 5.393 4.470 0.000 0.000 0.301 118 S C -0.410 174.176 174.600 -0.025 0.000 1.083 118 S CA -0.693 57.503 58.200 -0.006 0.000 1.025 118 S CB 2.049 65.249 63.200 -0.000 0.000 1.056 118 S HN 0.558 nan 8.310 nan 0.000 0.494 119 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 51.998 52.037 -0.066 0.000 0.836 119 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486