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 3ikk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAKVEQVLSL EPQHELKFRG PFTDVVTTNL KLGNPTDRNV CFKVKTTAPR DATA SEQUENCE RYCVRPNSGI IDAGASINVS VMLQPFDYDP NEKSKHKFMV QSMFAPTDTS DATA SEQUENCE DMEAVWKEAK PEDLMDSKLR CVFEL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 3.945 126.775 122.820 0.017 0.000 2.247 2 A HA 0.892 5.204 4.320 -0.014 0.000 0.313 2 A C 0.053 177.651 177.584 0.022 0.000 1.109 2 A CA -0.263 51.786 52.037 0.021 0.000 0.890 2 A CB 1.335 20.348 19.000 0.022 0.000 1.239 2 A HN 0.985 nan 8.150 nan 0.000 0.506 3 K N -1.392 119.024 120.400 0.026 0.000 2.550 3 K HA 0.439 4.750 4.320 -0.014 0.000 0.225 3 K C -0.570 176.051 176.600 0.035 0.000 1.361 3 K CA 0.385 56.691 56.287 0.031 0.000 0.801 3 K CB 0.720 33.242 32.500 0.036 0.000 1.698 3 K HN 0.493 nan 8.250 nan 0.000 0.411 4 V N 2.953 122.890 119.914 0.038 0.000 2.864 4 V HA 0.234 4.346 4.120 -0.014 0.000 0.314 4 V C -0.753 175.357 176.094 0.027 0.000 1.073 4 V CA -0.965 61.360 62.300 0.042 0.000 0.956 4 V CB 1.607 33.468 31.823 0.064 0.000 1.023 4 V HN 0.469 nan 8.190 nan 0.000 0.435 5 E N 1.564 121.779 120.200 0.025 0.000 2.319 5 E HA 0.433 4.774 4.350 -0.014 0.000 0.268 5 E C -0.377 176.225 176.600 0.004 0.000 1.050 5 E CA -0.835 55.574 56.400 0.014 0.000 0.878 5 E CB 0.896 30.605 29.700 0.015 0.000 1.066 5 E HN 0.553 nan 8.360 nan 0.000 0.406 6 Q N 1.343 121.138 119.800 -0.009 0.000 2.398 6 Q HA -0.086 4.246 4.340 -0.014 0.000 0.329 6 Q C 0.113 176.096 176.000 -0.029 0.000 1.079 6 Q CA 0.381 56.167 55.803 -0.028 0.000 1.041 6 Q CB 0.969 29.689 28.738 -0.030 0.000 1.084 6 Q HN 0.640 nan 8.270 nan 0.000 0.386 7 V N 4.844 124.724 119.914 -0.057 0.000 2.283 7 V HA -0.142 3.970 4.120 -0.014 0.000 0.243 7 V C 1.154 177.232 176.094 -0.027 0.000 1.039 7 V CA 1.140 63.421 62.300 -0.031 0.000 1.016 7 V CB -0.494 31.277 31.823 -0.086 0.000 0.650 7 V HN 0.732 nan 8.190 nan 0.000 0.449 8 L N 0.692 121.884 121.223 -0.053 0.000 2.453 8 L HA 0.078 4.410 4.340 -0.014 0.000 0.274 8 L C 0.483 177.325 176.870 -0.047 0.000 1.270 8 L CA 0.676 55.488 54.840 -0.047 0.000 0.822 8 L CB -0.196 41.826 42.059 -0.062 0.000 1.091 8 L HN 0.423 nan 8.230 nan 0.000 0.546 9 S N 0.505 116.172 115.700 -0.055 0.000 2.502 9 S HA 0.712 5.174 4.470 -0.014 0.000 0.304 9 S C -0.919 173.630 174.600 -0.086 0.000 1.097 9 S CA -0.919 57.244 58.200 -0.063 0.000 1.045 9 S CB 1.719 64.890 63.200 -0.048 0.000 1.019 9 S HN 0.297 nan 8.310 nan 0.000 0.481 10 L N 2.077 123.238 121.223 -0.103 0.000 2.331 10 L HA 0.804 5.136 4.340 -0.014 0.000 0.275 10 L C -0.244 176.553 176.870 -0.122 0.000 1.022 10 L CA -0.109 54.658 54.840 -0.121 0.000 0.812 10 L CB 1.513 43.493 42.059 -0.132 0.000 1.257 10 L HN 0.958 nan 8.230 nan 0.000 0.435 11 E N 2.909 123.039 120.200 -0.116 0.000 2.551 11 E HA 0.440 4.782 4.350 -0.014 0.000 0.321 11 E C -2.757 173.779 176.600 -0.107 0.000 0.975 11 E CA -1.515 54.825 56.400 -0.100 0.000 0.784 11 E CB 1.302 30.955 29.700 -0.077 0.000 1.493 11 E HN 0.175 nan 8.360 nan 0.000 0.385 12 P HA 0.148 nan 4.420 nan 0.000 0.272 12 P C 0.261 177.482 177.300 -0.131 0.000 1.230 12 P CA -0.187 62.858 63.100 -0.092 0.000 0.788 12 P CB 0.860 32.514 31.700 -0.077 0.000 0.949 13 Q N 0.243 119.935 119.800 -0.181 0.000 2.163 13 Q HA -0.094 4.238 4.340 -0.014 0.000 0.198 13 Q C 1.200 176.906 176.000 -0.490 0.000 0.954 13 Q CA 1.235 56.787 55.803 -0.419 0.000 0.851 13 Q CB 0.039 28.365 28.738 -0.687 0.000 0.928 13 Q HN 0.645 nan 8.270 nan 0.000 0.459 14 H N -1.228 117.832 119.070 -0.018 0.000 2.408 14 H HA 0.305 4.853 4.556 -0.015 0.000 0.271 14 H C 0.087 175.425 175.328 0.016 0.000 0.957 14 H CA 0.195 56.244 56.048 0.002 0.000 1.170 14 H CB 1.104 30.867 29.762 0.002 0.000 1.458 14 H HN 0.043 nan 8.280 nan 0.000 0.491 15 E N 1.243 121.521 120.200 0.130 0.000 2.274 15 E HA 0.348 4.690 4.350 -0.014 0.000 0.269 15 E C -1.352 175.245 176.600 -0.005 0.000 0.891 15 E CA -0.343 56.112 56.400 0.092 0.000 0.784 15 E CB 1.920 31.674 29.700 0.091 0.000 1.225 15 E HN 0.077 nan 8.360 nan 0.000 0.412 16 L N 4.596 125.790 121.223 -0.050 0.000 2.290 16 L HA 0.380 4.712 4.340 -0.014 0.000 0.284 16 L C 0.001 176.735 176.870 -0.227 0.000 1.078 16 L CA -0.235 54.439 54.840 -0.277 0.000 0.815 16 L CB 0.681 42.370 42.059 -0.617 0.000 1.162 16 L HN 0.366 nan 8.230 nan 0.000 0.435 17 K N 3.959 124.160 120.400 -0.333 0.000 2.164 17 K HA 0.607 4.918 4.320 -0.014 0.000 0.258 17 K C -1.303 175.065 176.600 -0.388 0.000 0.951 17 K CA -0.538 55.644 56.287 -0.175 0.000 0.844 17 K CB 1.861 34.337 32.500 -0.040 0.000 1.099 17 K HN 0.195 nan 8.250 nan 0.000 0.435 18 F N 1.144 121.264 119.950 0.284 0.000 2.518 18 F HA 0.379 4.895 4.527 -0.017 0.000 0.323 18 F C 0.146 176.153 175.800 0.345 0.000 1.129 18 F CA -0.869 57.356 58.000 0.375 0.000 0.920 18 F CB 1.959 41.354 39.000 0.659 0.000 1.160 18 F HN 0.320 nan 8.300 nan 0.000 0.440 19 R N 1.780 122.417 120.500 0.228 0.000 2.387 19 R HA 0.681 5.013 4.340 -0.014 0.000 0.314 19 R C 0.303 176.316 176.300 -0.479 0.000 0.958 19 R CA -0.495 55.583 56.100 -0.036 0.000 0.846 19 R CB 1.169 31.449 30.300 -0.032 0.000 1.147 19 R HN 0.862 nan 8.270 nan 0.000 0.447 20 G N 3.645 111.908 108.800 -0.894 0.000 2.611 20 G HA2 0.264 4.216 3.960 -0.014 0.000 0.273 20 G HA3 0.264 4.216 3.960 -0.014 0.000 0.273 20 G C -2.190 172.381 174.900 -0.549 0.000 1.305 20 G CA -1.023 43.297 45.100 -1.300 0.000 1.010 20 G HN 0.490 nan 8.290 nan 0.000 0.509 21 P HA 0.238 nan 4.420 nan 0.000 0.272 21 P C -0.468 176.481 177.300 -0.585 0.000 1.223 21 P CA -0.294 62.545 63.100 -0.435 0.000 0.784 21 P CB 0.434 32.022 31.700 -0.187 0.000 0.923 22 F N -0.919 118.894 119.950 -0.229 0.000 2.645 22 F HA 0.044 4.570 4.527 -0.001 0.000 0.300 22 F C 2.039 177.739 175.800 -0.167 0.000 1.115 22 F CA 0.108 57.967 58.000 -0.236 0.000 1.355 22 F CB -1.090 37.613 39.000 -0.494 0.000 1.026 22 F HN 0.239 nan 8.300 nan 0.000 0.536 23 T N -3.373 111.155 114.554 -0.042 0.000 2.897 23 T HA -0.161 4.180 4.350 -0.014 0.000 0.271 23 T C 0.586 175.288 174.700 0.003 0.000 1.084 23 T CA 1.201 63.287 62.100 -0.023 0.000 1.123 23 T CB 0.128 68.972 68.868 -0.039 0.000 0.865 23 T HN 0.224 nan 8.240 nan 0.000 0.496 24 D N -0.546 119.856 120.400 0.003 0.000 2.579 24 D HA 0.361 4.992 4.640 -0.014 0.000 0.257 24 D C -0.712 175.614 176.300 0.044 0.000 1.176 24 D CA -0.704 53.306 54.000 0.017 0.000 0.914 24 D CB 2.712 43.508 40.800 -0.007 0.000 1.431 24 D HN -0.032 nan 8.370 nan 0.000 0.454 25 V N 1.028 120.970 119.914 0.047 0.000 2.720 25 V HA 0.089 4.201 4.120 -0.014 0.000 0.307 25 V C 0.279 176.424 176.094 0.085 0.000 1.071 25 V CA 0.126 62.468 62.300 0.070 0.000 1.199 25 V CB 0.951 32.809 31.823 0.058 0.000 0.900 25 V HN 0.270 nan 8.190 nan 0.000 0.494 26 V N 4.286 124.290 119.914 0.151 0.000 2.487 26 V HA 0.428 4.540 4.120 -0.014 0.000 0.298 26 V C 0.102 176.380 176.094 0.307 0.000 1.028 26 V CA -0.391 62.034 62.300 0.208 0.000 0.860 26 V CB 2.232 34.250 31.823 0.324 0.000 0.991 26 V HN 1.002 nan 8.190 nan 0.000 0.427 27 T N 2.938 117.625 114.554 0.222 0.000 2.824 27 T HA 0.530 4.872 4.350 -0.014 0.000 0.280 27 T C -0.196 174.574 174.700 0.116 0.000 0.995 27 T CA -0.342 61.880 62.100 0.204 0.000 1.009 27 T CB 1.603 70.535 68.868 0.106 0.000 0.955 27 T HN 0.685 nan 8.240 nan 0.000 0.452 28 T N 3.177 117.754 114.554 0.039 0.000 2.861 28 T HA 0.404 4.746 4.350 -0.014 0.000 0.287 28 T C -0.520 174.091 174.700 -0.148 0.000 1.003 28 T CA -0.898 61.092 62.100 -0.184 0.000 0.977 28 T CB 0.449 68.979 68.868 -0.563 0.000 0.996 28 T HN 0.423 nan 8.240 nan 0.000 0.448 29 N N 2.920 121.542 118.700 -0.129 0.000 2.530 29 N HA 0.371 5.103 4.740 -0.014 0.000 0.273 29 N C -0.731 174.685 175.510 -0.157 0.000 1.173 29 N CA -0.469 52.513 53.050 -0.113 0.000 0.967 29 N CB 0.871 39.308 38.487 -0.083 0.000 1.109 29 N HN 0.447 nan 8.380 nan 0.000 0.453 30 L N 1.174 122.307 121.223 -0.150 0.000 2.322 30 L HA 0.411 4.742 4.340 -0.014 0.000 0.281 30 L C -0.209 176.575 176.870 -0.143 0.000 1.014 30 L CA -0.331 54.411 54.840 -0.163 0.000 0.815 30 L CB 0.858 42.810 42.059 -0.179 0.000 1.247 30 L HN 0.340 nan 8.230 nan 0.000 0.421 31 K N 6.028 126.349 120.400 -0.131 0.000 2.339 31 K HA 0.463 4.775 4.320 -0.014 0.000 0.264 31 K C -1.466 175.054 176.600 -0.132 0.000 0.986 31 K CA -0.555 55.660 56.287 -0.121 0.000 0.866 31 K CB 0.746 33.193 32.500 -0.090 0.000 1.103 31 K HN 0.689 nan 8.250 nan 0.000 0.441 32 L N 2.958 124.082 121.223 -0.164 0.000 2.289 32 L HA 0.434 4.765 4.340 -0.014 0.000 0.285 32 L C 0.791 177.591 176.870 -0.118 0.000 1.049 32 L CA -0.780 53.958 54.840 -0.171 0.000 0.804 32 L CB 1.642 43.531 42.059 -0.283 0.000 1.195 32 L HN 0.665 nan 8.230 nan 0.000 0.428 33 G N 1.364 110.113 108.800 -0.085 0.000 2.410 33 G HA2 0.297 4.249 3.960 -0.014 0.000 0.330 33 G HA3 0.297 4.249 3.960 -0.014 0.000 0.330 33 G C -0.910 173.971 174.900 -0.030 0.000 1.142 33 G CA -0.476 44.594 45.100 -0.050 0.000 0.902 33 G HN 0.727 nan 8.290 nan 0.000 0.491 34 N N 1.588 120.285 118.700 -0.004 0.000 2.716 34 N HA 0.309 5.040 4.740 -0.014 0.000 0.253 34 N C -2.116 173.416 175.510 0.037 0.000 1.170 34 N CA -1.694 51.371 53.050 0.024 0.000 0.807 34 N CB 2.389 40.903 38.487 0.045 0.000 1.183 34 N HN 0.066 nan 8.380 nan 0.000 0.524 35 P HA -0.008 nan 4.420 nan 0.000 0.242 35 P C 0.214 177.548 177.300 0.057 0.000 1.197 35 P CA 0.710 63.833 63.100 0.039 0.000 0.765 35 P CB 0.137 31.856 31.700 0.032 0.000 0.936 36 T N -3.348 111.260 114.554 0.089 0.000 2.937 36 T HA 0.236 4.577 4.350 -0.014 0.000 0.283 36 T C 0.722 175.467 174.700 0.076 0.000 1.012 36 T CA -0.711 61.452 62.100 0.105 0.000 0.997 36 T CB 1.060 70.057 68.868 0.216 0.000 1.136 36 T HN -0.066 nan 8.240 nan 0.000 0.551 37 D N -0.601 119.824 120.400 0.041 0.000 2.328 37 D HA 0.052 4.683 4.640 -0.014 0.000 0.221 37 D C 0.278 176.587 176.300 0.015 0.000 1.072 37 D CA -0.270 53.741 54.000 0.017 0.000 0.850 37 D CB 0.163 40.958 40.800 -0.009 0.000 0.922 37 D HN 0.426 nan 8.370 nan 0.000 0.516 38 R N 0.534 121.064 120.500 0.051 0.000 2.621 38 R HA 0.296 4.628 4.340 -0.014 0.000 0.292 38 R C -0.677 175.736 176.300 0.189 0.000 0.969 38 R CA -0.898 55.244 56.100 0.070 0.000 0.887 38 R CB 1.234 31.500 30.300 -0.057 0.000 1.180 38 R HN -0.113 nan 8.270 nan 0.000 0.450 39 N N 1.337 120.120 118.700 0.138 0.000 2.411 39 N HA 0.024 4.755 4.740 -0.014 0.000 0.261 39 N C -0.537 175.076 175.510 0.172 0.000 1.248 39 N CA 0.273 53.404 53.050 0.134 0.000 0.885 39 N CB 0.786 39.323 38.487 0.083 0.000 1.062 39 N HN 0.208 nan 8.380 nan 0.000 0.471 40 V N 2.929 122.924 119.914 0.135 0.000 2.394 40 V HA 0.224 4.336 4.120 -0.014 0.000 0.282 40 V C 0.235 176.393 176.094 0.107 0.000 1.031 40 V CA -0.851 61.488 62.300 0.065 0.000 0.881 40 V CB 1.114 32.932 31.823 -0.008 0.000 0.982 40 V HN 0.670 nan 8.190 nan 0.000 0.451 41 C N 6.484 125.812 119.300 0.047 0.000 2.435 41 C HA 0.663 5.114 4.460 -0.014 0.000 0.375 41 C C 0.054 175.240 174.990 0.327 0.000 1.281 41 C CA -0.745 58.329 59.018 0.093 0.000 1.963 41 C CB -0.805 26.847 27.740 -0.146 0.000 2.490 41 C HN 0.804 nan 8.230 nan 0.000 0.557 42 F N 0.719 120.859 119.950 0.317 0.000 2.579 42 F HA 0.796 5.315 4.527 -0.014 0.000 0.324 42 F C -0.607 175.313 175.800 0.200 0.000 1.058 42 F CA -1.336 56.831 58.000 0.277 0.000 0.944 42 F CB 1.194 40.259 39.000 0.108 0.000 1.245 42 F HN 0.391 nan 8.300 nan 0.000 0.477 43 K N 2.892 123.378 120.400 0.144 0.000 2.601 43 K HA 0.514 4.825 4.320 -0.014 0.000 0.249 43 K C -1.970 174.663 176.600 0.055 0.000 0.966 43 K CA -0.745 55.435 56.287 -0.178 0.000 0.827 43 K CB 2.387 34.422 32.500 -0.776 0.000 1.178 43 K HN 0.690 nan 8.250 nan 0.000 0.437 44 V N 4.482 124.499 119.914 0.172 0.000 2.368 44 V HA 0.295 4.407 4.120 -0.014 0.000 0.266 44 V C -0.180 175.936 176.094 0.036 0.000 1.045 44 V CA -0.620 61.753 62.300 0.121 0.000 0.899 44 V CB 0.582 32.498 31.823 0.154 0.000 1.006 44 V HN 0.628 nan 8.190 nan 0.000 0.470 45 K N 2.591 122.992 120.400 0.001 0.000 2.166 45 K HA 0.791 5.102 4.320 -0.014 0.000 0.245 45 K C -0.173 176.413 176.600 -0.022 0.000 0.967 45 K CA -0.592 55.677 56.287 -0.030 0.000 0.863 45 K CB 2.167 34.626 32.500 -0.069 0.000 1.107 45 K HN 0.627 nan 8.250 nan 0.000 0.436 46 T N -0.926 113.592 114.554 -0.060 0.000 2.864 46 T HA 0.210 4.552 4.350 -0.014 0.000 0.289 46 T C 0.665 175.264 174.700 -0.169 0.000 1.082 46 T CA -0.508 61.494 62.100 -0.163 0.000 1.009 46 T CB 1.665 70.396 68.868 -0.229 0.000 1.234 46 T HN 0.528 nan 8.240 nan 0.000 0.526 47 T N 1.521 115.922 114.554 -0.255 0.000 2.937 47 T HA 0.268 4.610 4.350 -0.014 0.000 0.260 47 T C 0.847 175.464 174.700 -0.139 0.000 1.051 47 T CA 0.879 62.872 62.100 -0.178 0.000 1.141 47 T CB -0.123 68.637 68.868 -0.181 0.000 0.879 47 T HN 0.647 nan 8.240 nan 0.000 0.459 48 A N 1.894 124.626 122.820 -0.147 0.000 3.158 48 A HA 0.548 4.860 4.320 -0.014 0.000 0.319 48 A C -1.708 175.872 177.584 -0.006 0.000 1.204 48 A CA -1.319 50.650 52.037 -0.112 0.000 0.992 48 A CB 0.308 19.129 19.000 -0.299 0.000 1.110 48 A HN 0.123 nan 8.150 nan 0.000 0.519 49 P HA -0.191 nan 4.420 nan 0.000 0.217 49 P C 1.346 178.644 177.300 -0.004 0.000 1.151 49 P CA 1.297 64.400 63.100 0.005 0.000 0.849 49 P CB 0.134 31.823 31.700 -0.019 0.000 0.787 50 R N -1.358 119.117 120.500 -0.041 0.000 2.297 50 R HA 0.133 4.464 4.340 -0.014 0.000 0.197 50 R C 1.993 178.229 176.300 -0.106 0.000 0.943 50 R CA 0.293 56.359 56.100 -0.057 0.000 1.038 50 R CB 0.022 30.289 30.300 -0.055 0.000 0.957 50 R HN 0.148 nan 8.270 nan 0.000 0.484 51 R N -0.558 119.844 120.500 -0.163 0.000 2.156 51 R HA 0.122 4.454 4.340 -0.014 0.000 0.207 51 R C 0.155 176.173 176.300 -0.471 0.000 1.040 51 R CA 0.865 56.743 56.100 -0.370 0.000 1.013 51 R CB 0.242 30.205 30.300 -0.562 0.000 0.931 51 R HN 0.088 nan 8.270 nan 0.000 0.465 52 Y N -1.631 118.611 120.300 -0.096 0.000 2.587 52 Y HA 0.367 4.909 4.550 -0.014 0.000 0.337 52 Y C 0.084 175.992 175.900 0.014 0.000 1.065 52 Y CA -0.910 57.182 58.100 -0.013 0.000 1.126 52 Y CB 1.529 40.019 38.460 0.048 0.000 1.279 52 Y HN -0.164 nan 8.280 nan 0.000 0.489 53 C N 0.937 120.380 119.300 0.240 0.000 2.802 53 C HA 0.892 5.343 4.460 -0.014 0.000 0.307 53 C C -1.289 173.803 174.990 0.170 0.000 1.222 53 C CA -0.535 58.577 59.018 0.157 0.000 1.580 53 C CB 0.910 28.711 27.740 0.102 0.000 2.119 53 C HN 0.568 nan 8.230 nan 0.000 0.479 54 V N 6.397 126.385 119.914 0.123 0.000 2.445 54 V HA 0.504 4.615 4.120 -0.014 0.000 0.283 54 V C -0.655 175.500 176.094 0.102 0.000 1.014 54 V CA -0.483 61.887 62.300 0.116 0.000 0.852 54 V CB 1.072 32.963 31.823 0.113 0.000 1.021 54 V HN 0.730 nan 8.190 nan 0.000 0.435 55 R N 4.778 125.336 120.500 0.096 0.000 2.239 55 R HA 0.504 4.835 4.340 -0.014 0.000 0.332 55 R C -2.881 173.480 176.300 0.101 0.000 0.988 55 R CA -2.482 53.672 56.100 0.091 0.000 0.859 55 R CB 1.686 32.028 30.300 0.071 0.000 1.148 55 R HN 0.362 nan 8.270 nan 0.000 0.482 56 P HA 0.202 nan 4.420 nan 0.000 0.290 56 P C 0.094 177.559 177.300 0.275 0.000 1.276 56 P CA -0.554 62.676 63.100 0.218 0.000 0.808 56 P CB 0.838 32.752 31.700 0.357 0.000 0.966 57 N N -0.057 118.731 118.700 0.148 0.000 2.422 57 N HA -0.004 4.728 4.740 -0.014 0.000 0.181 57 N C 0.095 175.614 175.510 0.015 0.000 1.080 57 N CA 0.176 53.289 53.050 0.107 0.000 0.893 57 N CB -0.132 38.373 38.487 0.030 0.000 0.973 57 N HN 0.382 nan 8.380 nan 0.000 0.456 58 S N -2.904 112.701 115.700 -0.159 0.000 2.688 58 S HA 0.886 5.347 4.470 -0.014 0.000 0.275 58 S C -0.131 173.799 174.600 -1.116 0.000 1.175 58 S CA -0.279 57.581 58.200 -0.566 0.000 0.818 58 S CB 1.837 64.852 63.200 -0.308 0.000 1.157 58 S HN 0.771 nan 8.310 nan 0.000 0.482 59 G N -0.237 107.941 108.800 -1.037 0.000 2.325 59 G HA2 0.263 4.215 3.960 -0.014 0.000 0.285 59 G HA3 0.263 4.215 3.960 -0.014 0.000 0.285 59 G C -1.938 172.747 174.900 -0.359 0.000 1.303 59 G CA -0.510 44.212 45.100 -0.631 0.000 0.970 59 G HN 1.109 nan 8.290 nan 0.000 0.490 60 I N 0.583 121.140 120.570 -0.021 0.000 2.433 60 I HA 0.482 4.643 4.170 -0.014 0.000 0.292 60 I C -0.160 176.094 176.117 0.227 0.000 1.001 60 I CA -0.835 60.538 61.300 0.122 0.000 1.119 60 I CB 1.897 39.936 38.000 0.065 0.000 1.289 60 I HN 0.341 nan 8.210 nan 0.000 0.438 61 I N 4.997 125.718 120.570 0.252 0.000 2.312 61 I HA 0.203 4.365 4.170 -0.014 0.000 0.290 61 I C -0.118 176.067 176.117 0.114 0.000 1.008 61 I CA -0.694 60.711 61.300 0.176 0.000 1.226 61 I CB 0.697 38.781 38.000 0.140 0.000 1.371 61 I HN 0.463 nan 8.210 nan 0.000 0.468 62 D N 4.678 125.131 120.400 0.088 0.000 2.364 62 D HA 0.085 4.716 4.640 -0.014 0.000 0.236 62 D C 0.389 176.729 176.300 0.066 0.000 1.221 62 D CA 0.061 54.102 54.000 0.068 0.000 0.891 62 D CB 0.704 41.535 40.800 0.052 0.000 1.190 62 D HN 0.600 nan 8.370 nan 0.000 0.449 63 A N 0.240 123.096 122.820 0.060 0.000 2.438 63 A HA 0.487 4.798 4.320 -0.014 0.000 0.280 63 A C 1.303 178.913 177.584 0.044 0.000 1.160 63 A CA 0.412 52.485 52.037 0.061 0.000 0.821 63 A CB -0.457 18.575 19.000 0.053 0.000 1.101 63 A HN 0.795 nan 8.150 nan 0.000 0.515 64 G N 0.905 109.731 108.800 0.043 0.000 2.175 64 G HA2 0.175 4.127 3.960 -0.014 0.000 0.244 64 G HA3 0.175 4.127 3.960 -0.014 0.000 0.244 64 G C 0.440 175.353 174.900 0.022 0.000 0.982 64 G CA 0.277 45.395 45.100 0.029 0.000 0.641 64 G HN 2.023 nan 8.290 nan 0.000 0.527 65 A N -0.251 122.584 122.820 0.026 0.000 2.281 65 A HA 0.946 5.258 4.320 -0.014 0.000 0.329 65 A C 0.536 178.124 177.584 0.007 0.000 1.122 65 A CA 0.663 52.712 52.037 0.019 0.000 0.850 65 A CB 1.319 20.337 19.000 0.030 0.000 1.207 65 A HN 1.921 nan 8.150 nan 0.000 0.495 66 S N 0.207 115.905 115.700 -0.003 0.000 2.568 66 S HA 0.813 5.275 4.470 -0.014 0.000 0.302 66 S C -0.745 173.838 174.600 -0.029 0.000 1.082 66 S CA -0.567 57.617 58.200 -0.025 0.000 1.009 66 S CB 0.933 64.115 63.200 -0.029 0.000 1.069 66 S HN 0.571 nan 8.310 nan 0.000 0.500 67 I N 2.145 122.675 120.570 -0.066 0.000 2.533 67 I HA 0.333 4.495 4.170 -0.014 0.000 0.290 67 I C -1.226 174.830 176.117 -0.102 0.000 1.056 67 I CA -0.883 60.374 61.300 -0.072 0.000 1.057 67 I CB 2.209 40.157 38.000 -0.087 0.000 1.240 67 I HN 0.608 nan 8.210 nan 0.000 0.423 68 N N 5.086 123.746 118.700 -0.067 0.000 2.420 68 N HA 0.258 4.990 4.740 -0.014 0.000 0.249 68 N C -0.545 174.924 175.510 -0.069 0.000 1.033 68 N CA -0.231 52.775 53.050 -0.072 0.000 0.944 68 N CB 1.623 40.082 38.487 -0.047 0.000 1.113 68 N HN 0.231 nan 8.380 nan 0.000 0.502 69 V N 2.178 122.031 119.914 -0.101 0.000 2.408 69 V HA 0.151 4.263 4.120 -0.014 0.000 0.267 69 V C 0.178 176.248 176.094 -0.040 0.000 1.047 69 V CA -0.477 61.779 62.300 -0.073 0.000 0.937 69 V CB 0.495 32.244 31.823 -0.123 0.000 0.999 69 V HN 0.609 nan 8.190 nan 0.000 0.472 70 S N 4.742 120.444 115.700 0.003 0.000 2.488 70 S HA 0.288 4.749 4.470 -0.014 0.000 0.278 70 S C -0.079 174.557 174.600 0.060 0.000 1.259 70 S CA -0.337 57.878 58.200 0.026 0.000 1.061 70 S CB 0.898 64.123 63.200 0.043 0.000 0.910 70 S HN 0.469 nan 8.310 nan 0.000 0.491 71 V N 5.974 125.933 119.914 0.076 0.000 2.326 71 V HA 0.321 4.433 4.120 -0.014 0.000 0.281 71 V C -0.269 176.024 176.094 0.332 0.000 1.015 71 V CA -0.341 62.061 62.300 0.170 0.000 0.823 71 V CB 0.737 32.605 31.823 0.075 0.000 1.009 71 V HN 0.847 nan 8.190 nan 0.000 0.436 72 M N 6.107 125.895 119.600 0.313 0.000 2.180 72 M HA 0.527 4.998 4.480 -0.014 0.000 0.350 72 M C -0.844 175.612 176.300 0.260 0.000 1.125 72 M CA -0.641 54.826 55.300 0.279 0.000 1.031 72 M CB 1.752 34.451 32.600 0.164 0.000 1.623 72 M HN 0.419 nan 8.290 nan 0.000 0.451 73 L N 3.718 125.056 121.223 0.191 0.000 2.295 73 L HA 0.418 4.749 4.340 -0.014 0.000 0.285 73 L C -0.377 176.454 176.870 -0.065 0.000 1.035 73 L CA -0.119 54.658 54.840 -0.104 0.000 0.806 73 L CB 1.084 43.013 42.059 -0.216 0.000 1.214 73 L HN 0.545 nan 8.230 nan 0.000 0.426 74 Q N 5.164 124.857 119.800 -0.179 0.000 2.354 74 Q HA 0.377 4.708 4.340 -0.014 0.000 0.244 74 Q C -2.197 173.831 176.000 0.046 0.000 0.969 74 Q CA -1.845 53.917 55.803 -0.068 0.000 0.885 74 Q CB 0.380 29.050 28.738 -0.114 0.000 1.241 74 Q HN 0.497 nan 8.270 nan 0.000 0.461 75 P HA 0.146 nan 4.420 nan 0.000 0.268 75 P C -0.764 176.721 177.300 0.309 0.000 1.208 75 P CA 0.191 63.400 63.100 0.182 0.000 0.777 75 P CB 0.274 32.027 31.700 0.087 0.000 0.875 76 F N -1.963 117.975 119.950 -0.019 0.000 2.878 76 F HA 0.370 4.891 4.527 -0.011 0.000 0.322 76 F C -1.717 174.088 175.800 0.007 0.000 1.154 76 F CA -1.286 56.692 58.000 -0.037 0.000 0.896 76 F CB 0.566 39.504 39.000 -0.103 0.000 1.313 76 F HN -0.013 nan 8.300 nan 0.000 0.451 77 D N 2.050 122.357 120.400 -0.154 0.000 2.343 77 D HA 0.135 4.766 4.640 -0.014 0.000 0.255 77 D C -1.286 174.774 176.300 -0.400 0.000 1.187 77 D CA 0.559 54.432 54.000 -0.212 0.000 0.875 77 D CB 0.902 41.679 40.800 -0.039 0.000 1.136 77 D HN 0.567 nan 8.370 nan 0.000 0.469 78 Y N 2.160 122.128 120.300 -0.554 0.000 2.360 78 Y HA 0.234 4.776 4.550 -0.013 0.000 0.337 78 Y C -0.123 175.669 175.900 -0.179 0.000 1.039 78 Y CA -0.753 57.032 58.100 -0.525 0.000 1.109 78 Y CB 1.060 39.231 38.460 -0.483 0.000 1.201 78 Y HN 0.249 nan 8.280 nan 0.000 0.458 79 D N 5.808 125.807 120.400 -0.669 0.000 2.277 79 D HA 0.268 4.900 4.640 -0.014 0.000 0.250 79 D C -2.135 173.510 176.300 -1.091 0.000 1.032 79 D CA -2.009 51.634 54.000 -0.595 0.000 0.947 79 D CB 2.746 43.370 40.800 -0.294 0.000 1.159 79 D HN 0.356 nan 8.370 nan 0.000 0.460 80 P HA 0.078 nan 4.420 nan 0.000 0.220 80 P C 0.562 177.736 177.300 -0.210 0.000 1.154 80 P CA 0.820 63.676 63.100 -0.406 0.000 0.830 80 P CB 0.568 32.207 31.700 -0.102 0.000 0.803 81 N N 0.310 118.916 118.700 -0.156 0.000 2.028 81 N HA -0.135 4.597 4.740 -0.014 0.000 0.194 81 N C 0.282 175.760 175.510 -0.052 0.000 1.050 81 N CA 0.499 53.506 53.050 -0.072 0.000 0.848 81 N CB -0.926 37.526 38.487 -0.058 0.000 1.038 81 N HN 0.241 nan 8.380 nan 0.000 0.423 82 E N 1.990 122.146 120.200 -0.072 0.000 3.142 82 E HA -0.142 4.200 4.350 -0.014 0.000 0.276 82 E C -0.834 175.791 176.600 0.041 0.000 0.887 82 E CA 0.584 56.976 56.400 -0.012 0.000 0.975 82 E CB 0.211 29.914 29.700 0.005 0.000 0.937 82 E HN 0.118 nan 8.360 nan 0.000 0.516 83 K N 2.272 122.683 120.400 0.019 0.000 2.109 83 K HA 0.479 4.790 4.320 -0.014 0.000 0.243 83 K C -0.395 176.163 176.600 -0.070 0.000 1.006 83 K CA -0.904 55.378 56.287 -0.008 0.000 0.917 83 K CB 1.580 34.062 32.500 -0.030 0.000 1.081 83 K HN 0.473 nan 8.250 nan 0.000 0.468 84 S N 0.273 115.845 115.700 -0.214 0.000 2.437 84 S HA 0.258 4.720 4.470 -0.014 0.000 0.305 84 S C -0.352 174.057 174.600 -0.317 0.000 1.109 84 S CA -0.698 57.232 58.200 -0.450 0.000 1.099 84 S CB 0.221 62.839 63.200 -0.970 0.000 1.004 84 S HN 0.492 nan 8.310 nan 0.000 0.475 85 K N 3.083 123.293 120.400 -0.318 0.000 2.514 85 K HA 0.155 4.467 4.320 -0.014 0.000 0.207 85 K C -0.437 176.118 176.600 -0.074 0.000 1.035 85 K CA -0.155 56.042 56.287 -0.150 0.000 1.113 85 K CB 0.194 32.648 32.500 -0.076 0.000 0.846 85 K HN 0.721 nan 8.250 nan 0.000 0.491 86 H N 0.912 119.880 119.070 -0.171 0.000 2.610 86 H HA 0.214 4.762 4.556 -0.015 0.000 0.336 86 H C -0.129 174.869 175.328 -0.549 0.000 1.087 86 H CA -0.414 55.445 56.048 -0.316 0.000 1.405 86 H CB 0.906 30.522 29.762 -0.243 0.000 1.460 86 H HN -0.299 nan 8.280 nan 0.000 0.538 87 K N 3.298 123.380 120.400 -0.531 0.000 2.324 87 K HA 0.286 4.598 4.320 -0.014 0.000 0.253 87 K C -1.219 174.908 176.600 -0.789 0.000 0.932 87 K CA -0.683 55.304 56.287 -0.500 0.000 0.799 87 K CB 1.939 34.311 32.500 -0.213 0.000 1.154 87 K HN 0.380 nan 8.250 nan 0.000 0.425 88 F N 2.204 122.107 119.950 -0.079 0.000 2.426 88 F HA 0.435 4.953 4.527 -0.014 0.000 0.348 88 F C 0.284 176.045 175.800 -0.065 0.000 1.124 88 F CA -0.997 56.942 58.000 -0.102 0.000 1.008 88 F CB 1.232 40.173 39.000 -0.099 0.000 1.139 88 F HN 0.038 nan 8.300 nan 0.000 0.452 89 M N 4.086 123.724 119.600 0.063 0.000 2.114 89 M HA 0.385 4.856 4.480 -0.014 0.000 0.332 89 M C -0.979 175.343 176.300 0.036 0.000 1.014 89 M CA -0.886 54.432 55.300 0.030 0.000 0.956 89 M CB 1.612 34.204 32.600 -0.014 0.000 1.551 89 M HN 0.273 nan 8.290 nan 0.000 0.427 90 V N 4.578 124.515 119.914 0.038 0.000 2.370 90 V HA 0.372 4.483 4.120 -0.014 0.000 0.283 90 V C 0.138 176.268 176.094 0.059 0.000 1.023 90 V CA -0.655 61.675 62.300 0.049 0.000 0.857 90 V CB 1.551 33.385 31.823 0.018 0.000 0.985 90 V HN 0.690 nan 8.190 nan 0.000 0.443 91 Q N 2.664 122.511 119.800 0.077 0.000 2.245 91 Q HA 0.689 5.021 4.340 -0.014 0.000 0.256 91 Q C -0.606 175.562 176.000 0.280 0.000 0.942 91 Q CA -0.349 55.527 55.803 0.121 0.000 0.896 91 Q CB 2.272 31.025 28.738 0.025 0.000 1.272 91 Q HN 0.893 nan 8.270 nan 0.000 0.442 92 S N 1.938 117.801 115.700 0.272 0.000 2.546 92 S HA 0.833 5.295 4.470 -0.014 0.000 0.274 92 S C -0.642 173.999 174.600 0.069 0.000 1.121 92 S CA -0.997 57.329 58.200 0.210 0.000 0.887 92 S CB 1.507 64.736 63.200 0.048 0.000 1.094 92 S HN 0.658 nan 8.310 nan 0.000 0.474 93 M N 0.109 119.661 119.600 -0.079 0.000 2.333 93 M HA 0.579 5.051 4.480 -0.014 0.000 0.286 93 M C -1.848 174.326 176.300 -0.211 0.000 1.113 93 M CA -0.717 54.459 55.300 -0.206 0.000 0.959 93 M CB 0.652 33.116 32.600 -0.227 0.000 1.776 93 M HN 0.413 nan 8.290 nan 0.000 0.492 94 F N 2.275 122.192 119.950 -0.056 0.000 2.635 94 F HA 0.295 4.814 4.527 -0.013 0.000 0.379 94 F C 1.154 176.895 175.800 -0.100 0.000 1.094 94 F CA 0.698 58.665 58.000 -0.054 0.000 1.300 94 F CB 0.488 39.466 39.000 -0.037 0.000 1.035 94 F HN 0.764 nan 8.300 nan 0.000 0.581 95 A N 6.196 129.089 122.820 0.121 0.000 2.527 95 A HA 0.451 4.763 4.320 -0.014 0.000 0.313 95 A C -2.201 175.399 177.584 0.026 0.000 1.410 95 A CA -1.683 50.362 52.037 0.013 0.000 1.060 95 A CB -0.814 18.183 19.000 -0.005 0.000 1.137 95 A HN 0.456 nan 8.150 nan 0.000 0.542 96 P HA -0.138 nan 4.420 nan 0.000 0.266 96 P C 1.401 178.687 177.300 -0.023 0.000 1.162 96 P CA 1.220 64.313 63.100 -0.012 0.000 0.758 96 P CB 0.422 32.106 31.700 -0.026 0.000 0.774 97 T N -2.443 112.086 114.554 -0.041 0.000 3.026 97 T HA -0.159 4.183 4.350 -0.014 0.000 0.271 97 T C 0.590 175.272 174.700 -0.029 0.000 1.149 97 T CA 1.441 63.516 62.100 -0.042 0.000 1.088 97 T CB -0.448 68.385 68.868 -0.058 0.000 0.857 97 T HN 0.371 nan 8.240 nan 0.000 0.551 98 D N 0.488 120.872 120.400 -0.027 0.000 2.525 98 D HA 0.105 4.736 4.640 -0.014 0.000 0.231 98 D C 0.486 176.773 176.300 -0.022 0.000 1.216 98 D CA 0.118 54.105 54.000 -0.022 0.000 0.813 98 D CB 0.612 41.399 40.800 -0.022 0.000 1.108 98 D HN 0.533 nan 8.370 nan 0.000 0.524 99 T N -0.209 114.330 114.554 -0.025 0.000 2.701 99 T HA 0.061 4.403 4.350 -0.014 0.000 0.354 99 T C 1.381 176.067 174.700 -0.024 0.000 1.085 99 T CA 0.144 62.226 62.100 -0.030 0.000 1.094 99 T CB 0.744 69.588 68.868 -0.040 0.000 1.010 99 T HN -0.051 nan 8.240 nan 0.000 0.548 100 S N -0.649 115.036 115.700 -0.025 0.000 2.631 100 S HA 0.292 4.754 4.470 -0.014 0.000 0.246 100 S C -0.041 174.548 174.600 -0.019 0.000 1.068 100 S CA 0.012 58.201 58.200 -0.018 0.000 0.995 100 S CB 0.009 63.200 63.200 -0.015 0.000 0.944 100 S HN 1.002 nan 8.310 nan 0.000 0.529 101 D N -0.627 119.757 120.400 -0.028 0.000 2.970 101 D HA 0.441 5.073 4.640 -0.014 0.000 0.344 101 D C -0.722 175.549 176.300 -0.049 0.000 1.365 101 D CA -0.761 53.223 54.000 -0.026 0.000 0.910 101 D CB 0.247 41.039 40.800 -0.014 0.000 1.445 101 D HN -0.145 nan 8.370 nan 0.000 0.532 102 M N 0.300 119.877 119.600 -0.038 0.000 2.848 102 M HA 0.159 4.631 4.480 -0.014 0.000 0.420 102 M C 0.705 177.010 176.300 0.009 0.000 1.304 102 M CA -0.247 55.014 55.300 -0.065 0.000 0.844 102 M CB 0.305 32.869 32.600 -0.060 0.000 1.451 102 M HN 0.697 nan 8.290 nan 0.000 0.511 103 E N 1.528 121.738 120.200 0.017 0.000 1.999 103 E HA -0.038 4.304 4.350 -0.014 0.000 0.194 103 E C 1.280 177.925 176.600 0.076 0.000 0.995 103 E CA 1.790 58.221 56.400 0.052 0.000 0.825 103 E CB 0.412 30.129 29.700 0.028 0.000 0.777 103 E HN 0.346 nan 8.360 nan 0.000 0.459 104 A N 0.636 123.478 122.820 0.037 0.000 2.238 104 A HA 0.135 4.447 4.320 -0.014 0.000 0.210 104 A C 2.281 179.882 177.584 0.027 0.000 1.179 104 A CA 0.432 52.497 52.037 0.046 0.000 0.827 104 A CB -0.078 18.937 19.000 0.025 0.000 0.856 104 A HN 0.201 nan 8.150 nan 0.000 0.488 105 V N -1.467 118.419 119.914 -0.046 0.000 2.317 105 V HA -0.350 3.762 4.120 -0.014 0.000 0.251 105 V C 2.186 178.190 176.094 -0.149 0.000 1.065 105 V CA 2.179 64.386 62.300 -0.155 0.000 1.049 105 V CB -1.219 30.421 31.823 -0.305 0.000 0.651 105 V HN 0.833 nan 8.190 nan 0.000 0.450 106 W N 1.067 122.359 121.300 -0.012 0.000 2.358 106 W HA -0.179 4.473 4.660 -0.013 0.000 0.303 106 W C 2.544 179.059 176.519 -0.008 0.000 1.208 106 W CA 1.380 58.717 57.345 -0.013 0.000 1.274 106 W CB -0.314 29.134 29.460 -0.021 0.000 1.138 106 W HN 0.280 nan 8.180 nan 0.000 0.515 107 K N 1.517 122.043 120.400 0.211 0.000 2.439 107 K HA -0.129 4.183 4.320 -0.014 0.000 0.197 107 K C 1.037 177.683 176.600 0.077 0.000 1.041 107 K CA 1.833 58.194 56.287 0.124 0.000 0.970 107 K CB -0.525 32.029 32.500 0.090 0.000 0.773 107 K HN 0.362 nan 8.250 nan 0.000 0.479 108 E N -0.238 119.996 120.200 0.057 0.000 2.660 108 E HA 0.287 4.629 4.350 -0.014 0.000 0.216 108 E C -0.478 176.129 176.600 0.012 0.000 0.986 108 E CA -0.476 55.940 56.400 0.026 0.000 1.037 108 E CB 0.623 30.329 29.700 0.010 0.000 1.041 108 E HN 0.233 nan 8.360 nan 0.000 0.480 109 A N 1.620 124.453 122.820 0.022 0.000 2.388 109 A HA 0.353 4.665 4.320 -0.014 0.000 0.257 109 A C -0.063 177.542 177.584 0.035 0.000 1.095 109 A CA -0.450 51.590 52.037 0.006 0.000 0.791 109 A CB 0.613 19.611 19.000 -0.004 0.000 1.029 109 A HN 0.008 nan 8.150 nan 0.000 0.489 110 K N 1.587 122.001 120.400 0.024 0.000 2.132 110 K HA 0.349 4.660 4.320 -0.014 0.000 0.240 110 K C -1.787 174.838 176.600 0.042 0.000 1.036 110 K CA -1.189 55.116 56.287 0.030 0.000 0.888 110 K CB 0.129 32.642 32.500 0.023 0.000 1.071 110 K HN 0.369 nan 8.250 nan 0.000 0.502 111 P HA 0.055 nan 4.420 nan 0.000 0.226 111 P C 0.064 177.387 177.300 0.038 0.000 1.161 111 P CA 0.867 63.991 63.100 0.042 0.000 0.804 111 P CB 0.394 32.114 31.700 0.033 0.000 0.829 112 E N -0.425 119.795 120.200 0.033 0.000 2.230 112 E HA -0.091 4.251 4.350 -0.014 0.000 0.192 112 E C 1.268 177.891 176.600 0.038 0.000 0.987 112 E CA 0.503 56.923 56.400 0.033 0.000 0.841 112 E CB -0.269 29.449 29.700 0.030 0.000 0.783 112 E HN 0.163 nan 8.360 nan 0.000 0.481 113 D N 0.640 121.063 120.400 0.038 0.000 2.178 113 D HA -0.055 4.577 4.640 -0.014 0.000 0.202 113 D C 0.714 177.031 176.300 0.029 0.000 0.974 113 D CA 0.642 54.666 54.000 0.039 0.000 0.841 113 D CB 0.070 40.886 40.800 0.026 0.000 0.953 113 D HN 0.109 nan 8.370 nan 0.000 0.478 114 L N 0.332 121.582 121.223 0.045 0.000 2.464 114 L HA 0.192 4.524 4.340 -0.014 0.000 0.264 114 L C 0.488 177.387 176.870 0.048 0.000 1.199 114 L CA 0.227 55.110 54.840 0.072 0.000 0.818 114 L CB 0.625 42.751 42.059 0.112 0.000 1.102 114 L HN -0.126 nan 8.230 nan 0.000 0.473 115 M N 2.528 122.162 119.600 0.057 0.000 2.165 115 M HA 0.328 4.800 4.480 -0.014 0.000 0.283 115 M C -1.580 174.746 176.300 0.043 0.000 0.978 115 M CA -0.475 54.839 55.300 0.023 0.000 0.948 115 M CB 1.878 34.456 32.600 -0.036 0.000 1.599 115 M HN 0.524 nan 8.290 nan 0.000 0.450 116 D N 1.444 121.861 120.400 0.029 0.000 2.374 116 D HA 0.712 5.344 4.640 -0.014 0.000 0.239 116 D C -1.039 175.269 176.300 0.013 0.000 0.991 116 D CA -0.340 53.676 54.000 0.027 0.000 0.960 116 D CB 2.438 43.252 40.800 0.025 0.000 1.284 116 D HN 0.424 nan 8.370 nan 0.000 0.512 117 S N 0.233 115.941 115.700 0.012 0.000 2.563 117 S HA 0.254 4.716 4.470 -0.014 0.000 0.279 117 S C -0.983 173.627 174.600 0.018 0.000 1.155 117 S CA -0.906 57.297 58.200 0.006 0.000 0.928 117 S CB 1.997 65.189 63.200 -0.014 0.000 1.107 117 S HN 0.218 nan 8.310 nan 0.000 0.462 118 K N 1.896 122.312 120.400 0.025 0.000 2.164 118 K HA 0.691 5.003 4.320 -0.014 0.000 0.258 118 K C -1.370 175.275 176.600 0.076 0.000 0.951 118 K CA -0.788 55.525 56.287 0.043 0.000 0.844 118 K CB 1.352 33.867 32.500 0.026 0.000 1.099 118 K HN 0.304 nan 8.250 nan 0.000 0.435 119 L N 2.615 123.925 121.223 0.145 0.000 2.356 119 L HA 0.430 4.761 4.340 -0.014 0.000 0.277 119 L C 0.079 177.129 176.870 0.301 0.000 0.996 119 L CA -0.780 54.186 54.840 0.211 0.000 0.822 119 L CB 1.399 43.577 42.059 0.198 0.000 1.256 119 L HN 0.384 nan 8.230 nan 0.000 0.413 120 R N 0.771 121.394 120.500 0.206 0.000 2.863 120 R HA 0.353 4.685 4.340 -0.014 0.000 0.273 120 R C -0.500 176.015 176.300 0.358 0.000 1.057 120 R CA 0.060 56.268 56.100 0.180 0.000 1.191 120 R CB 0.429 30.791 30.300 0.104 0.000 1.104 120 R HN 0.735 nan 8.270 nan 0.000 0.519 121 C N 1.291 120.766 119.300 0.291 0.000 2.498 121 C HA 0.776 5.228 4.460 -0.014 0.000 0.316 121 C C -1.243 173.790 174.990 0.072 0.000 1.209 121 C CA -0.440 58.850 59.018 0.452 0.000 1.518 121 C CB 0.888 28.925 27.740 0.495 0.000 2.147 121 C HN 0.440 nan 8.230 nan 0.000 0.483 122 V N 6.074 126.081 119.914 0.155 0.000 2.638 122 V HA 0.548 4.659 4.120 -0.014 0.000 0.306 122 V C -0.963 175.271 176.094 0.235 0.000 1.052 122 V CA -0.314 62.006 62.300 0.033 0.000 0.885 122 V CB 1.603 33.482 31.823 0.094 0.000 0.999 122 V HN 0.726 nan 8.190 nan 0.000 0.424 123 F N 2.546 122.677 119.950 0.303 0.000 2.404 123 F HA 0.643 5.162 4.527 -0.013 0.000 0.339 123 F C 0.643 176.633 175.800 0.316 0.000 1.105 123 F CA -0.974 57.198 58.000 0.288 0.000 1.087 123 F CB 1.006 40.008 39.000 0.004 0.000 1.143 123 F HN 0.463 nan 8.300 nan 0.000 0.491 124 E N 2.087 122.625 120.200 0.564 0.000 2.339 124 E HA 0.639 4.981 4.350 -0.014 0.000 0.262 124 E C -0.472 176.274 176.600 0.243 0.000 0.934 124 E CA -1.017 55.587 56.400 0.342 0.000 0.802 124 E CB 2.325 32.158 29.700 0.220 0.000 1.275 124 E HN 0.417 nan 8.360 nan 0.000 0.427 125 L N 0.000 121.333 121.223 0.184 0.000 2.949 125 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 125 L CA 0.000 54.914 54.840 0.123 0.000 0.813 125 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502