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 1j8h_1_D DATA FIRST_RESID 1 DATA SEQUENCE QSVTQLGSHV SVSEGALVLL RcNYSSSVPP YLFWYVQYPN QGLQLLLKYT DATA SEQUENCE SAATLVKGIN GFEAEFKKSE TSFHLTKPSA HMSDAAEYFc AVSESPFGNX DATA SEQUENCE XEKLTFGTGT RLTIIPNIQN PDPAVYQLRX XXSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKTVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.039 176.000 0.065 0.000 1.003 1 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 1 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 2 S N -0.653 115.098 115.700 0.085 0.000 2.588 2 S HA 0.892 5.362 4.470 0.000 0.000 0.269 2 S C -1.122 173.539 174.600 0.102 0.000 1.157 2 S CA -0.530 57.716 58.200 0.076 0.000 0.824 2 S CB 1.790 65.025 63.200 0.058 0.000 1.126 2 S HN 0.827 nan 8.310 nan 0.000 0.464 3 V N -1.269 118.696 119.914 0.086 0.000 2.971 3 V HA 0.985 5.105 4.120 0.000 0.000 0.309 3 V C -0.556 175.588 176.094 0.083 0.000 1.130 3 V CA -0.255 62.102 62.300 0.095 0.000 0.964 3 V CB 1.215 33.076 31.823 0.063 0.000 1.029 3 V HN 1.512 nan 8.190 nan 0.000 0.427 4 T N 0.332 114.938 114.554 0.088 0.000 2.912 4 T HA 0.663 5.013 4.350 0.000 0.000 0.299 4 T C -0.877 173.888 174.700 0.108 0.000 1.052 4 T CA -0.550 61.603 62.100 0.088 0.000 0.996 4 T CB 2.071 70.981 68.868 0.070 0.000 1.070 4 T HN 0.824 nan 8.240 nan 0.000 0.465 5 Q N 2.028 121.895 119.800 0.112 0.000 2.607 5 Q HA 0.350 4.690 4.340 0.000 0.000 0.247 5 Q C -0.991 175.072 176.000 0.104 0.000 1.033 5 Q CA -0.904 54.980 55.803 0.135 0.000 0.769 5 Q CB 1.445 30.274 28.738 0.151 0.000 1.169 5 Q HN 0.626 nan 8.270 nan 0.000 0.508 6 L N 2.393 123.671 121.223 0.091 0.000 2.500 6 L HA 0.333 4.673 4.340 0.000 0.000 0.272 6 L C 0.413 177.311 176.870 0.048 0.000 1.149 6 L CA 1.393 56.269 54.840 0.061 0.000 0.897 6 L CB 0.014 42.101 42.059 0.046 0.000 1.178 6 L HN 0.691 nan 8.230 nan 0.000 0.473 7 G N 3.021 111.850 108.800 0.048 0.000 2.798 7 G HA2 -0.146 3.814 3.960 0.000 0.000 0.658 7 G HA3 -0.146 3.814 3.960 0.000 0.000 0.658 7 G C 0.420 175.342 174.900 0.037 0.000 1.148 7 G CA -0.118 45.008 45.100 0.042 0.000 1.200 7 G HN 0.713 nan 8.290 nan 0.000 0.519 8 S N 0.961 116.688 115.700 0.044 0.000 2.371 8 S HA 0.050 4.520 4.470 0.000 0.000 0.224 8 S C 0.895 175.387 174.600 -0.180 0.000 1.029 8 S CA 0.922 59.106 58.200 -0.026 0.000 0.978 8 S CB 0.070 63.298 63.200 0.047 0.000 0.833 8 S HN 0.759 nan 8.310 nan 0.000 0.466 9 H N 0.036 119.128 119.070 0.035 0.000 2.589 9 H HA 0.552 5.108 4.556 0.000 0.000 0.335 9 H C -1.297 174.045 175.328 0.025 0.000 1.019 9 H CA -0.310 55.758 56.048 0.033 0.000 1.213 9 H CB 1.584 31.367 29.762 0.036 0.000 1.472 9 H HN -0.019 nan 8.280 nan 0.000 0.508 10 V N 2.907 122.882 119.914 0.103 0.000 2.531 10 V HA 0.196 4.316 4.120 0.000 0.000 0.301 10 V C -0.016 176.115 176.094 0.062 0.000 1.034 10 V CA -0.564 61.771 62.300 0.059 0.000 0.865 10 V CB 1.984 33.811 31.823 0.006 0.000 0.995 10 V HN 0.711 nan 8.190 nan 0.000 0.424 11 S N 3.574 119.305 115.700 0.052 0.000 2.451 11 S HA 0.789 5.259 4.470 0.000 0.000 0.301 11 S C -0.530 174.084 174.600 0.024 0.000 1.116 11 S CA -0.515 57.712 58.200 0.046 0.000 1.093 11 S CB 1.675 64.902 63.200 0.045 0.000 1.017 11 S HN 0.481 nan 8.310 nan 0.000 0.482 12 V N 2.878 122.806 119.914 0.022 0.000 2.760 12 V HA 0.488 4.608 4.120 0.000 0.000 0.309 12 V C -0.054 176.044 176.094 0.007 0.000 1.077 12 V CA -1.010 61.295 62.300 0.007 0.000 0.910 12 V CB 2.282 34.104 31.823 -0.002 0.000 1.008 12 V HN 0.953 nan 8.190 nan 0.000 0.424 13 S N 2.501 118.199 115.700 -0.004 0.000 2.584 13 S HA 0.455 4.925 4.470 0.000 0.000 0.273 13 S C -0.064 174.526 174.600 -0.017 0.000 1.311 13 S CA -0.832 57.362 58.200 -0.010 0.000 1.034 13 S CB 0.657 63.848 63.200 -0.015 0.000 0.939 13 S HN 0.848 nan 8.310 nan 0.000 0.513 14 E N 0.758 120.944 120.200 -0.023 0.000 2.418 14 E HA 0.398 4.748 4.350 0.000 0.000 0.261 14 E C 1.157 177.729 176.600 -0.047 0.000 1.070 14 E CA -0.306 56.073 56.400 -0.035 0.000 0.931 14 E CB -0.332 29.335 29.700 -0.055 0.000 0.954 14 E HN 1.114 nan 8.360 nan 0.000 0.439 15 G N 1.038 109.806 108.800 -0.054 0.000 2.267 15 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 15 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 15 G C 0.451 175.321 174.900 -0.049 0.000 0.998 15 G CA 0.232 45.298 45.100 -0.057 0.000 0.620 15 G HN 0.979 nan 8.290 nan 0.000 0.529 16 A N -0.362 122.433 122.820 -0.042 0.000 2.250 16 A HA 0.804 5.124 4.320 0.000 0.000 0.283 16 A C 0.337 177.892 177.584 -0.048 0.000 1.206 16 A CA 0.201 52.215 52.037 -0.039 0.000 0.840 16 A CB 0.544 19.526 19.000 -0.031 0.000 1.220 16 A HN 1.500 nan 8.150 nan 0.000 0.505 17 L N 0.557 121.753 121.223 -0.046 0.000 2.319 17 L HA 0.493 4.833 4.340 0.000 0.000 0.280 17 L C -0.513 176.322 176.870 -0.058 0.000 1.099 17 L CA 0.260 55.067 54.840 -0.055 0.000 0.828 17 L CB 0.834 42.864 42.059 -0.048 0.000 1.150 17 L HN 0.305 nan 8.230 nan 0.000 0.442 18 V N 6.799 126.670 119.914 -0.073 0.000 2.394 18 V HA 0.447 4.567 4.120 0.000 0.000 0.282 18 V C -0.408 175.633 176.094 -0.088 0.000 1.031 18 V CA -0.498 61.759 62.300 -0.072 0.000 0.881 18 V CB 1.318 33.107 31.823 -0.057 0.000 0.982 18 V HN 0.681 nan 8.190 nan 0.000 0.451 19 L N 7.005 128.163 121.223 -0.107 0.000 2.446 19 L HA 0.641 4.981 4.340 0.000 0.000 0.268 19 L C -1.508 175.263 176.870 -0.164 0.000 0.975 19 L CA -0.168 54.594 54.840 -0.130 0.000 0.848 19 L CB 1.525 43.517 42.059 -0.111 0.000 1.225 19 L HN 0.418 nan 8.230 nan 0.000 0.410 20 L N 5.235 126.328 121.223 -0.217 0.000 2.319 20 L HA 0.559 4.899 4.340 0.000 0.000 0.281 20 L C 0.221 177.103 176.870 0.020 0.000 1.005 20 L CA -0.259 54.480 54.840 -0.168 0.000 0.828 20 L CB 1.478 43.314 42.059 -0.373 0.000 1.227 20 L HN 0.577 nan 8.230 nan 0.000 0.415 21 R N 1.677 122.206 120.500 0.048 0.000 2.490 21 R HA 0.497 4.837 4.340 0.000 0.000 0.280 21 R C -0.578 175.999 176.300 0.461 0.000 1.077 21 R CA -0.091 56.090 56.100 0.136 0.000 1.065 21 R CB 0.906 31.161 30.300 -0.075 0.000 1.003 21 R HN 0.616 nan 8.270 nan 0.000 0.470 22 c N 3.735 122.730 118.600 0.659 0.000 2.599 22 c HA 0.418 4.988 4.570 0.000 0.000 0.354 22 c C -1.415 172.867 174.090 0.320 0.000 1.092 22 c CA -0.714 55.856 56.329 0.401 0.000 1.280 22 c CB 0.494 43.175 42.510 0.285 0.000 1.829 22 c HN 0.844 nan 8.230 nan 0.000 0.454 23 N N 3.370 122.195 118.700 0.209 0.000 2.292 23 N HA 0.660 5.400 4.740 0.000 0.000 0.303 23 N C -1.429 174.148 175.510 0.111 0.000 1.140 23 N CA -0.193 52.918 53.050 0.102 0.000 0.788 23 N CB 2.313 40.828 38.487 0.047 0.000 1.361 23 N HN 0.819 nan 8.380 nan 0.000 0.489 24 Y N -1.597 118.702 120.300 -0.003 0.000 2.638 24 Y HA 0.707 5.257 4.550 0.000 0.000 0.339 24 Y C -0.750 175.142 175.900 -0.013 0.000 1.084 24 Y CA -1.173 56.923 58.100 -0.007 0.000 1.068 24 Y CB 1.055 39.507 38.460 -0.013 0.000 1.294 24 Y HN 0.403 nan 8.280 nan 0.000 0.480 25 S N 1.190 116.977 115.700 0.145 0.000 2.557 25 S HA 0.771 5.241 4.470 0.000 0.000 0.291 25 S C -1.120 173.600 174.600 0.200 0.000 1.116 25 S CA -0.377 57.864 58.200 0.067 0.000 0.992 25 S CB 1.419 64.635 63.200 0.027 0.000 1.028 25 S HN 1.173 nan 8.310 nan 0.000 0.484 26 S N 1.368 117.180 115.700 0.187 0.000 2.562 26 S HA 0.494 4.964 4.470 0.000 0.000 0.274 26 S C 0.096 174.755 174.600 0.097 0.000 1.160 26 S CA -0.208 58.084 58.200 0.153 0.000 0.933 26 S CB 1.233 64.541 63.200 0.181 0.000 1.100 26 S HN 1.234 nan 8.310 nan 0.000 0.468 27 S N 2.544 118.280 115.700 0.060 0.000 2.597 27 S HA 0.446 4.917 4.470 0.000 0.000 0.224 27 S C 0.253 174.873 174.600 0.032 0.000 0.955 27 S CA -0.298 57.926 58.200 0.040 0.000 0.933 27 S CB 0.341 63.559 63.200 0.030 0.000 0.788 27 S HN 0.708 nan 8.310 nan 0.000 0.488 28 V N 1.045 120.978 119.914 0.032 0.000 3.159 28 V HA 0.520 4.640 4.120 0.000 0.000 0.308 28 V C -2.936 173.139 176.094 -0.030 0.000 1.190 28 V CA -2.452 59.855 62.300 0.012 0.000 1.037 28 V CB 2.090 33.929 31.823 0.027 0.000 1.060 28 V HN -0.027 nan 8.190 nan 0.000 0.437 29 P HA 0.151 nan 4.420 nan 0.000 0.255 29 P C -2.661 174.367 177.300 -0.454 0.000 1.173 29 P CA -0.259 62.702 63.100 -0.232 0.000 0.780 29 P CB -0.186 31.385 31.700 -0.215 0.000 0.758 30 P HA 0.159 nan 4.420 nan 0.000 0.275 30 P C -1.167 175.623 177.300 -0.850 0.000 1.228 30 P CA 0.120 62.903 63.100 -0.528 0.000 0.786 30 P CB 0.465 31.848 31.700 -0.529 0.000 0.927 31 Y N 1.505 121.645 120.300 -0.268 0.000 2.322 31 Y HA 0.412 4.962 4.550 0.000 0.000 0.324 31 Y C -0.161 175.484 175.900 -0.425 0.000 1.027 31 Y CA -0.740 57.142 58.100 -0.364 0.000 1.179 31 Y CB 1.132 39.426 38.460 -0.276 0.000 1.136 31 Y HN 0.091 nan 8.280 nan 0.000 0.449 32 L N 3.847 124.756 121.223 -0.524 0.000 2.334 32 L HA 0.697 5.037 4.340 0.000 0.000 0.272 32 L C -1.059 175.461 176.870 -0.583 0.000 1.020 32 L CA -0.720 53.836 54.840 -0.473 0.000 0.812 32 L CB 1.141 42.777 42.059 -0.704 0.000 1.264 32 L HN 0.375 nan 8.230 nan 0.000 0.439 33 F N -0.593 119.318 119.950 -0.064 0.000 2.588 33 F HA 0.427 4.954 4.527 0.000 0.000 0.310 33 F C -1.027 174.767 175.800 -0.009 0.000 1.082 33 F CA -0.836 57.167 58.000 0.005 0.000 0.929 33 F CB 1.463 40.440 39.000 -0.038 0.000 1.254 33 F HN 0.288 nan 8.300 nan 0.000 0.455 34 W N 2.401 123.837 121.300 0.226 0.000 2.475 34 W HA 0.603 5.263 4.660 0.000 0.000 0.320 34 W C -1.337 175.206 176.519 0.039 0.000 1.022 34 W CA -0.545 56.909 57.345 0.182 0.000 1.240 34 W CB 1.352 30.867 29.460 0.091 0.000 1.328 34 W HN 0.364 nan 8.180 nan 0.000 0.439 35 Y N 2.349 122.956 120.300 0.511 0.000 2.487 35 Y HA 0.664 5.214 4.550 0.000 0.000 0.337 35 Y C -0.173 175.867 175.900 0.234 0.000 1.076 35 Y CA -1.044 57.267 58.100 0.352 0.000 1.115 35 Y CB 1.909 40.596 38.460 0.378 0.000 1.235 35 Y HN 0.068 nan 8.280 nan 0.000 0.468 36 V N 2.964 122.957 119.914 0.132 0.000 2.735 36 V HA 0.465 4.585 4.120 0.000 0.000 0.310 36 V C -1.368 174.532 176.094 -0.324 0.000 1.061 36 V CA -0.522 61.550 62.300 -0.380 0.000 0.913 36 V CB 1.963 33.302 31.823 -0.807 0.000 1.005 36 V HN 0.863 nan 8.190 nan 0.000 0.428 37 Q N 4.908 124.474 119.800 -0.391 0.000 2.523 37 Q HA 0.417 4.758 4.340 0.000 0.000 0.251 37 Q C -1.724 174.136 176.000 -0.233 0.000 1.033 37 Q CA -0.586 55.108 55.803 -0.182 0.000 0.746 37 Q CB 0.855 29.644 28.738 0.086 0.000 1.189 37 Q HN 0.783 nan 8.270 nan 0.000 0.508 38 Y N 2.501 122.772 120.300 -0.049 0.000 2.457 38 Y HA 0.166 4.716 4.550 0.000 0.000 0.341 38 Y C -1.800 174.101 175.900 0.002 0.000 1.240 38 Y CA -1.730 56.351 58.100 -0.031 0.000 1.437 38 Y CB -0.126 38.327 38.460 -0.011 0.000 1.328 38 Y HN 0.553 nan 8.280 nan 0.000 0.588 39 P HA -0.105 nan 4.420 nan 0.000 0.263 39 P C -0.458 176.899 177.300 0.096 0.000 1.175 39 P CA 0.872 64.039 63.100 0.113 0.000 0.761 39 P CB 0.108 31.869 31.700 0.101 0.000 0.794 40 N N -0.415 118.328 118.700 0.072 0.000 2.725 40 N HA -0.223 4.517 4.740 0.000 0.000 0.249 40 N C -0.377 175.170 175.510 0.060 0.000 1.103 40 N CA 0.580 53.664 53.050 0.056 0.000 0.707 40 N CB -0.920 37.596 38.487 0.048 0.000 1.043 40 N HN 0.567 nan 8.380 nan 0.000 0.553 41 Q N -0.896 118.948 119.800 0.072 0.000 2.501 41 Q HA 0.599 4.939 4.340 0.000 0.000 0.288 41 Q C 0.176 176.209 176.000 0.055 0.000 1.051 41 Q CA -0.706 55.143 55.803 0.076 0.000 0.788 41 Q CB 1.949 30.764 28.738 0.129 0.000 1.469 41 Q HN 0.174 nan 8.270 nan 0.000 0.416 42 G N 0.288 109.116 108.800 0.047 0.000 2.528 42 G HA2 0.482 4.442 3.960 0.000 0.000 0.289 42 G HA3 0.482 4.442 3.960 0.000 0.000 0.289 42 G C -0.577 174.347 174.900 0.040 0.000 1.192 42 G CA -0.573 44.540 45.100 0.022 0.000 0.921 42 G HN 0.280 nan 8.290 nan 0.000 0.512 43 L N 0.420 121.653 121.223 0.017 0.000 2.525 43 L HA 0.137 4.477 4.340 0.000 0.000 0.278 43 L C 0.846 177.833 176.870 0.196 0.000 1.218 43 L CA 1.014 55.906 54.840 0.087 0.000 0.878 43 L CB 0.476 42.517 42.059 -0.029 0.000 1.127 43 L HN 0.471 nan 8.230 nan 0.000 0.492 44 Q N 2.746 122.693 119.800 0.246 0.000 2.365 44 Q HA 0.459 4.799 4.340 0.000 0.000 0.269 44 Q C -0.885 175.272 176.000 0.260 0.000 1.061 44 Q CA -0.970 54.977 55.803 0.240 0.000 0.816 44 Q CB 2.695 31.522 28.738 0.147 0.000 1.325 44 Q HN 0.471 nan 8.270 nan 0.000 0.446 45 L N 4.070 125.375 121.223 0.137 0.000 2.418 45 L HA 0.076 4.416 4.340 0.000 0.000 0.274 45 L C 0.411 177.271 176.870 -0.017 0.000 1.135 45 L CA 0.212 54.944 54.840 -0.180 0.000 0.870 45 L CB 0.437 42.432 42.059 -0.107 0.000 1.154 45 L HN 0.807 nan 8.230 nan 0.000 0.462 46 L N 5.393 126.615 121.223 -0.002 0.000 2.121 46 L HA 0.062 4.402 4.340 0.000 0.000 0.200 46 L C -0.119 176.816 176.870 0.108 0.000 1.077 46 L CA 0.773 55.660 54.840 0.079 0.000 0.766 46 L CB 0.296 42.392 42.059 0.061 0.000 0.931 46 L HN 0.604 nan 8.230 nan 0.000 0.452 47 L N -2.964 118.343 121.223 0.141 0.000 2.892 47 L HA 0.470 4.810 4.340 0.000 0.000 0.269 47 L C -1.314 175.685 176.870 0.216 0.000 1.058 47 L CA -1.003 53.940 54.840 0.170 0.000 0.923 47 L CB 1.571 43.743 42.059 0.189 0.000 1.518 47 L HN 0.015 nan 8.230 nan 0.000 0.402 48 K N -0.469 120.035 120.400 0.174 0.000 2.551 48 K HA 0.550 4.870 4.320 0.000 0.000 0.269 48 K C -2.032 174.585 176.600 0.030 0.000 0.949 48 K CA -0.763 55.541 56.287 0.029 0.000 0.849 48 K CB 2.260 34.623 32.500 -0.229 0.000 1.411 48 K HN 0.704 nan 8.250 nan 0.000 0.432 49 Y N 1.866 121.972 120.300 -0.324 0.000 2.385 49 Y HA 0.222 4.772 4.550 0.000 0.000 0.341 49 Y C 0.415 176.048 175.900 -0.445 0.000 0.965 49 Y CA -0.067 57.776 58.100 -0.427 0.000 1.180 49 Y CB 1.460 39.359 38.460 -0.935 0.000 1.139 49 Y HN 0.830 nan 8.280 nan 0.000 0.502 50 T N 0.019 114.037 114.554 -0.893 0.000 3.044 50 T HA 0.141 4.491 4.350 0.000 0.000 0.260 50 T C 0.893 175.078 174.700 -0.859 0.000 1.019 50 T CA 0.368 62.081 62.100 -0.644 0.000 0.921 50 T CB -0.512 68.155 68.868 -0.335 0.000 1.053 50 T HN 1.242 nan 8.240 nan 0.000 0.533 51 S N -0.339 114.366 115.700 -1.657 0.000 2.765 51 S HA -0.252 4.218 4.470 0.000 0.000 0.266 51 S C 1.464 175.808 174.600 -0.427 0.000 1.302 51 S CA 0.911 58.487 58.200 -1.039 0.000 1.274 51 S CB -2.106 60.729 63.200 -0.608 0.000 1.559 51 S HN 1.402 nan 8.310 nan 0.000 0.658 52 A N 0.971 123.570 122.820 -0.369 0.000 2.067 52 A HA 0.720 5.040 4.320 0.000 0.000 0.217 52 A C 1.117 178.651 177.584 -0.082 0.000 1.156 52 A CA 1.365 53.301 52.037 -0.169 0.000 0.683 52 A CB -0.378 18.542 19.000 -0.133 0.000 0.808 52 A HN 2.276 nan 8.150 nan 0.000 0.455 53 A N -2.873 119.910 122.820 -0.062 0.000 2.577 53 A HA 0.516 4.836 4.320 0.000 0.000 0.297 53 A C 0.437 178.144 177.584 0.206 0.000 1.060 53 A CA 0.456 52.531 52.037 0.064 0.000 0.697 53 A CB -0.007 19.029 19.000 0.060 0.000 1.281 53 A HN 0.165 nan 8.150 nan 0.000 0.402 54 T N 0.567 115.266 114.554 0.242 0.000 2.942 54 T HA 0.042 4.392 4.350 0.000 0.000 0.265 54 T C 0.509 175.402 174.700 0.322 0.000 1.062 54 T CA 1.686 63.991 62.100 0.342 0.000 1.139 54 T CB -0.538 68.486 68.868 0.259 0.000 0.883 54 T HN 0.873 nan 8.240 nan 0.000 0.468 55 L N 2.829 124.186 121.223 0.224 0.000 2.276 55 L HA 0.594 4.934 4.340 0.000 0.000 0.286 55 L C -1.075 175.907 176.870 0.188 0.000 1.024 55 L CA -0.548 54.406 54.840 0.190 0.000 0.826 55 L CB 1.314 43.445 42.059 0.119 0.000 1.211 55 L HN -0.137 nan 8.230 nan 0.000 0.422 56 V N 5.516 125.570 119.914 0.234 0.000 2.394 56 V HA 0.421 4.541 4.120 0.000 0.000 0.282 56 V C 0.090 176.266 176.094 0.137 0.000 1.031 56 V CA -0.726 61.699 62.300 0.208 0.000 0.881 56 V CB 1.412 33.434 31.823 0.331 0.000 0.982 56 V HN 0.640 nan 8.190 nan 0.000 0.451 57 K N 3.277 123.742 120.400 0.108 0.000 2.213 57 K HA 0.642 4.962 4.320 0.000 0.000 0.270 57 K C 0.379 177.039 176.600 0.099 0.000 1.002 57 K CA -0.220 56.119 56.287 0.087 0.000 0.868 57 K CB 1.945 34.484 32.500 0.065 0.000 1.093 57 K HN 0.871 nan 8.250 nan 0.000 0.454 58 G N 2.233 111.102 108.800 0.115 0.000 2.753 58 G HA2 0.515 4.475 3.960 0.000 0.000 0.285 58 G HA3 0.515 4.475 3.960 0.000 0.000 0.285 58 G C 0.033 175.017 174.900 0.140 0.000 1.344 58 G CA -0.976 44.205 45.100 0.135 0.000 1.050 58 G HN 0.667 nan 8.290 nan 0.000 0.532 59 I N -2.873 117.792 120.570 0.159 0.000 3.156 59 I HA 0.320 4.491 4.170 0.000 0.000 0.306 59 I C 0.268 176.516 176.117 0.219 0.000 1.048 59 I CA -0.634 60.759 61.300 0.155 0.000 1.207 59 I CB 0.622 38.709 38.000 0.145 0.000 1.456 59 I HN 0.507 nan 8.210 nan 0.000 0.616 60 N N 1.899 120.700 118.700 0.169 0.000 2.708 60 N HA -0.225 4.515 4.740 0.000 0.000 0.251 60 N C 0.911 176.455 175.510 0.057 0.000 1.123 60 N CA 1.344 54.494 53.050 0.166 0.000 0.739 60 N CB -1.759 36.928 38.487 0.334 0.000 1.113 60 N HN 1.424 nan 8.380 nan 0.000 0.561 61 G N -1.818 106.991 108.800 0.016 0.000 2.159 61 G HA2 -0.335 3.625 3.960 0.000 0.000 0.256 61 G HA3 -0.335 3.625 3.960 0.000 0.000 0.256 61 G C 0.029 174.802 174.900 -0.212 0.000 0.977 61 G CA 0.371 45.405 45.100 -0.110 0.000 0.652 61 G HN 0.386 nan 8.290 nan 0.000 0.531 62 F N 0.547 120.490 119.950 -0.011 0.000 2.370 62 F HA 0.715 5.242 4.527 0.000 0.000 0.324 62 F C 0.763 176.518 175.800 -0.074 0.000 1.116 62 F CA -0.164 57.795 58.000 -0.068 0.000 1.123 62 F CB 1.281 40.229 39.000 -0.087 0.000 1.238 62 F HN 0.157 nan 8.300 nan 0.000 0.536 63 E N 0.497 120.764 120.200 0.112 0.000 2.390 63 E HA 0.773 5.123 4.350 0.000 0.000 0.277 63 E C -1.946 174.606 176.600 -0.080 0.000 0.939 63 E CA -0.996 55.416 56.400 0.020 0.000 0.769 63 E CB 2.250 31.951 29.700 0.002 0.000 1.251 63 E HN 0.694 nan 8.360 nan 0.000 0.450 64 A N 2.778 125.538 122.820 -0.100 0.000 2.517 64 A HA 0.448 4.768 4.320 0.000 0.000 0.297 64 A C -1.496 176.045 177.584 -0.073 0.000 1.050 64 A CA -0.610 51.260 52.037 -0.278 0.000 0.694 64 A CB 1.810 20.352 19.000 -0.764 0.000 1.277 64 A HN 0.576 nan 8.150 nan 0.000 0.400 65 E N 1.938 122.133 120.200 -0.009 0.000 2.165 65 E HA 0.480 4.830 4.350 0.000 0.000 0.266 65 E C -1.549 175.252 176.600 0.335 0.000 0.889 65 E CA -0.582 55.928 56.400 0.183 0.000 0.756 65 E CB 0.942 30.699 29.700 0.094 0.000 1.131 65 E HN 0.552 nan 8.360 nan 0.000 0.411 66 F N 4.692 124.810 119.950 0.280 0.000 2.472 66 F HA 0.233 4.760 4.527 0.000 0.000 0.364 66 F C -0.450 175.330 175.800 -0.033 0.000 1.090 66 F CA -0.061 57.958 58.000 0.031 0.000 1.188 66 F CB 0.402 39.027 39.000 -0.624 0.000 1.105 66 F HN 0.271 nan 8.300 nan 0.000 0.536 67 K N 7.490 127.531 120.400 -0.599 0.000 2.530 67 K HA 0.098 4.418 4.320 0.000 0.000 0.230 67 K C 0.870 177.054 176.600 -0.694 0.000 1.002 67 K CA -0.520 55.474 56.287 -0.488 0.000 1.014 67 K CB 1.468 33.812 32.500 -0.261 0.000 1.286 67 K HN 0.720 nan 8.250 nan 0.000 0.480 68 K N 1.331 121.259 120.400 -0.788 0.000 2.074 68 K HA -0.214 4.106 4.320 0.000 0.000 0.209 68 K C 1.736 178.166 176.600 -0.284 0.000 1.048 68 K CA 2.420 58.400 56.287 -0.511 0.000 0.926 68 K CB 0.088 32.494 32.500 -0.158 0.000 0.713 68 K HN 0.505 nan 8.250 nan 0.000 0.444 69 S N 0.665 116.238 115.700 -0.212 0.000 2.383 69 S HA -0.120 4.350 4.470 0.000 0.000 0.229 69 S C 1.385 175.885 174.600 -0.168 0.000 1.030 69 S CA 1.131 59.242 58.200 -0.148 0.000 1.002 69 S CB -0.165 62.974 63.200 -0.102 0.000 0.829 69 S HN 0.352 nan 8.310 nan 0.000 0.467 70 E N 0.665 120.742 120.200 -0.205 0.000 2.474 70 E HA 0.088 4.438 4.350 0.000 0.000 0.195 70 E C 0.432 176.867 176.600 -0.276 0.000 1.039 70 E CA 0.349 56.636 56.400 -0.188 0.000 0.881 70 E CB -0.204 29.408 29.700 -0.147 0.000 0.970 70 E HN 0.523 nan 8.360 nan 0.000 0.486 71 T N 1.429 115.746 114.554 -0.395 0.000 3.795 71 T HA -0.171 4.179 4.350 0.000 0.000 0.370 71 T C -0.336 174.025 174.700 -0.565 0.000 0.761 71 T CA 0.783 62.460 62.100 -0.704 0.000 1.923 71 T CB -1.499 66.920 68.868 -0.748 0.000 1.795 71 T HN 0.386 nan 8.240 nan 0.000 0.762 72 S N 0.533 116.055 115.700 -0.295 0.000 2.599 72 S HA 0.847 5.317 4.470 0.000 0.000 0.294 72 S C -0.892 173.712 174.600 0.007 0.000 1.094 72 S CA -0.927 57.154 58.200 -0.199 0.000 0.931 72 S CB 2.255 65.151 63.200 -0.507 0.000 1.093 72 S HN 0.411 nan 8.310 nan 0.000 0.488 73 F N 2.097 121.961 119.950 -0.143 0.000 2.706 73 F HA 0.321 4.848 4.527 0.000 0.000 0.365 73 F C -0.585 175.424 175.800 0.349 0.000 1.469 73 F CA -0.585 57.471 58.000 0.094 0.000 1.110 73 F CB 0.064 39.175 39.000 0.185 0.000 1.893 73 F HN 0.723 nan 8.300 nan 0.000 0.573 74 H N 2.175 121.354 119.070 0.181 0.000 2.848 74 H HA 0.224 4.780 4.556 0.000 0.000 0.341 74 H C -0.206 175.034 175.328 -0.146 0.000 1.060 74 H CA -0.092 56.020 56.048 0.107 0.000 1.444 74 H CB 1.398 31.186 29.762 0.042 0.000 1.446 74 H HN 0.404 nan 8.280 nan 0.000 0.583 75 L N 2.883 123.959 121.223 -0.246 0.000 2.290 75 L HA 0.318 4.658 4.340 0.000 0.000 0.284 75 L C 0.332 177.003 176.870 -0.331 0.000 1.078 75 L CA 0.296 54.713 54.840 -0.706 0.000 0.815 75 L CB 1.200 42.210 42.059 -1.748 0.000 1.162 75 L HN 0.651 nan 8.230 nan 0.000 0.435 76 T N 4.950 119.415 114.554 -0.148 0.000 2.903 76 T HA 0.541 4.891 4.350 0.000 0.000 0.299 76 T C -1.463 173.223 174.700 -0.023 0.000 1.093 76 T CA -0.735 61.330 62.100 -0.060 0.000 1.002 76 T CB 1.022 69.857 68.868 -0.056 0.000 1.127 76 T HN 0.706 nan 8.240 nan 0.000 0.488 77 K N 3.744 124.077 120.400 -0.112 0.000 2.535 77 K HA 0.446 4.766 4.320 0.000 0.000 0.251 77 K C -2.368 174.127 176.600 -0.175 0.000 0.942 77 K CA -1.994 54.135 56.287 -0.264 0.000 0.798 77 K CB 2.138 34.252 32.500 -0.644 0.000 1.267 77 K HN 0.224 nan 8.250 nan 0.000 0.434 78 P HA -0.104 nan 4.420 nan 0.000 0.215 78 P C -0.155 177.089 177.300 -0.095 0.000 1.157 78 P CA 0.696 63.737 63.100 -0.099 0.000 0.863 78 P CB 0.298 31.949 31.700 -0.081 0.000 0.787 79 S N -0.808 114.826 115.700 -0.110 0.000 2.669 79 S HA 0.644 5.114 4.470 0.000 0.000 0.315 79 S C -0.416 174.133 174.600 -0.084 0.000 1.106 79 S CA -0.922 57.226 58.200 -0.086 0.000 1.107 79 S CB -0.183 62.974 63.200 -0.072 0.000 0.990 79 S HN 0.124 nan 8.310 nan 0.000 0.471 80 A N 4.286 127.069 122.820 -0.061 0.000 2.492 80 A HA 0.329 4.649 4.320 0.000 0.000 0.254 80 A C -0.103 177.501 177.584 0.032 0.000 1.091 80 A CA 0.123 52.148 52.037 -0.020 0.000 0.768 80 A CB -0.227 18.769 19.000 -0.007 0.000 1.028 80 A HN 0.986 nan 8.150 nan 0.000 0.498 81 H N 2.739 121.788 119.070 -0.035 0.000 2.492 81 H HA 0.368 4.924 4.556 0.000 0.000 0.345 81 H C 1.007 176.345 175.328 0.016 0.000 1.136 81 H CA -1.282 54.755 56.048 -0.019 0.000 1.202 81 H CB 0.778 30.522 29.762 -0.029 0.000 1.524 81 H HN 0.597 nan 8.280 nan 0.000 0.506 82 M N 2.213 122.039 119.600 0.376 0.000 2.260 82 M HA -0.148 4.332 4.480 0.000 0.000 0.261 82 M C 1.778 178.195 176.300 0.195 0.000 1.066 82 M CA 1.251 56.691 55.300 0.234 0.000 1.082 82 M CB -1.001 31.693 32.600 0.157 0.000 1.388 82 M HN 0.640 nan 8.290 nan 0.000 0.419 83 S N -1.268 114.522 115.700 0.149 0.000 2.701 83 S HA 0.010 4.480 4.470 0.000 0.000 0.220 83 S C 0.850 175.478 174.600 0.047 0.000 0.954 83 S CA 0.080 58.245 58.200 -0.059 0.000 0.936 83 S CB -0.220 62.779 63.200 -0.336 0.000 0.777 83 S HN 0.344 nan 8.310 nan 0.000 0.518 84 D N 1.784 122.307 120.400 0.206 0.000 2.349 84 D HA 0.276 4.917 4.640 0.000 0.000 0.214 84 D C 0.623 177.193 176.300 0.451 0.000 1.063 84 D CA 0.123 54.379 54.000 0.428 0.000 0.847 84 D CB 0.431 41.462 40.800 0.385 0.000 0.933 84 D HN 0.558 nan 8.370 nan 0.000 0.513 85 A N 1.023 124.022 122.820 0.299 0.000 2.505 85 A HA 0.478 4.798 4.320 0.000 0.000 0.271 85 A C 0.449 178.189 177.584 0.260 0.000 1.112 85 A CA 0.466 52.652 52.037 0.249 0.000 0.781 85 A CB -0.060 19.041 19.000 0.169 0.000 1.059 85 A HN 0.212 nan 8.150 nan 0.000 0.508 86 A N 2.352 125.302 122.820 0.217 0.000 2.457 86 A HA 0.696 5.016 4.320 0.000 0.000 0.305 86 A C -0.848 176.696 177.584 -0.068 0.000 1.110 86 A CA -0.295 51.748 52.037 0.009 0.000 0.616 86 A CB 0.262 19.106 19.000 -0.260 0.000 1.371 86 A HN 0.858 nan 8.150 nan 0.000 0.525 87 E N -0.255 119.775 120.200 -0.283 0.000 2.171 87 E HA 0.645 4.995 4.350 0.000 0.000 0.271 87 E C -1.979 174.254 176.600 -0.611 0.000 0.916 87 E CA -0.298 55.902 56.400 -0.334 0.000 0.774 87 E CB 1.041 30.557 29.700 -0.307 0.000 1.128 87 E HN 0.468 nan 8.360 nan 0.000 0.403 88 Y N 3.195 123.223 120.300 -0.453 0.000 2.364 88 Y HA 0.458 5.008 4.550 0.000 0.000 0.340 88 Y C -0.802 174.952 175.900 -0.243 0.000 0.975 88 Y CA -0.841 57.123 58.100 -0.227 0.000 1.089 88 Y CB 1.184 39.575 38.460 -0.114 0.000 1.192 88 Y HN 0.413 nan 8.280 nan 0.000 0.454 89 F N 1.885 122.130 119.950 0.491 0.000 2.507 89 F HA 0.501 5.028 4.527 0.000 0.000 0.325 89 F C -0.196 175.737 175.800 0.223 0.000 1.116 89 F CA -1.031 57.191 58.000 0.371 0.000 0.930 89 F CB 1.233 40.451 39.000 0.363 0.000 1.146 89 F HN 0.412 nan 8.300 nan 0.000 0.447 90 c N 3.168 121.755 118.600 -0.022 0.000 2.358 90 c HA 0.950 5.520 4.570 0.000 0.000 0.342 90 c C -0.177 173.802 174.090 -0.185 0.000 1.234 90 c CA -0.119 55.862 56.329 -0.580 0.000 1.969 90 c CB -0.397 41.548 42.510 -0.942 0.000 2.346 90 c HN 0.955 nan 8.230 nan 0.000 0.525 91 A N 4.131 126.840 122.820 -0.185 0.000 2.539 91 A HA 0.809 5.129 4.320 0.000 0.000 0.296 91 A C -1.226 176.343 177.584 -0.024 0.000 1.073 91 A CA -0.450 51.431 52.037 -0.260 0.000 0.700 91 A CB 1.563 20.115 19.000 -0.747 0.000 1.296 91 A HN 1.364 nan 8.150 nan 0.000 0.405 92 V N 0.530 120.412 119.914 -0.053 0.000 2.823 92 V HA 0.906 5.026 4.120 0.000 0.000 0.312 92 V C -0.287 175.853 176.094 0.077 0.000 1.072 92 V CA 0.164 62.490 62.300 0.043 0.000 0.937 92 V CB 2.156 33.978 31.823 -0.002 0.000 1.013 92 V HN 1.496 nan 8.190 nan 0.000 0.430 93 S N 2.630 118.447 115.700 0.194 0.000 2.607 93 S HA 0.517 4.987 4.470 0.000 0.000 0.273 93 S C 0.143 174.872 174.600 0.214 0.000 1.148 93 S CA -0.378 57.929 58.200 0.179 0.000 0.833 93 S CB 2.243 65.582 63.200 0.232 0.000 1.130 93 S HN 0.856 nan 8.310 nan 0.000 0.470 94 E N 0.639 120.929 120.200 0.151 0.000 2.400 94 E HA 0.095 4.445 4.350 0.000 0.000 0.195 94 E C 0.163 176.863 176.600 0.167 0.000 1.012 94 E CA 0.139 56.640 56.400 0.169 0.000 0.875 94 E CB 0.422 30.174 29.700 0.088 0.000 0.859 94 E HN 0.615 nan 8.360 nan 0.000 0.498 95 S N 0.802 116.525 115.700 0.037 0.000 2.554 95 S HA 0.212 4.682 4.470 0.000 0.000 0.278 95 S C -2.195 172.012 174.600 -0.656 0.000 1.242 95 S CA -1.470 56.624 58.200 -0.176 0.000 1.051 95 S CB 1.641 64.800 63.200 -0.067 0.000 0.986 95 S HN -0.227 nan 8.310 nan 0.000 0.502 96 P HA 0.089 nan 4.420 nan 0.000 0.226 96 P C 0.138 176.819 177.300 -1.031 0.000 1.153 96 P CA 0.963 62.977 63.100 -1.811 0.000 0.777 96 P CB -0.087 30.798 31.700 -1.357 0.000 0.794 97 F N -2.499 117.278 119.950 -0.290 0.000 2.682 97 F HA 0.392 4.919 4.527 0.000 0.000 0.308 97 F C 1.519 177.375 175.800 0.093 0.000 1.093 97 F CA -0.077 57.880 58.000 -0.072 0.000 1.244 97 F CB 0.043 39.001 39.000 -0.070 0.000 1.052 97 F HN -0.119 nan 8.300 nan 0.000 0.573 98 G N 1.946 110.912 108.800 0.278 0.000 2.249 98 G HA2 -0.359 3.601 3.960 0.000 0.000 0.273 98 G HA3 -0.359 3.601 3.960 0.000 0.000 0.273 98 G C -0.203 174.696 174.900 -0.000 0.000 1.036 98 G CA 0.521 45.687 45.100 0.110 0.000 0.824 98 G HN 0.519 nan 8.290 nan 0.000 0.504 103 K N 2.331 122.726 120.400 -0.008 0.000 2.510 103 K HA -0.072 4.248 4.320 0.000 0.000 0.272 103 K C -0.672 175.913 176.600 -0.025 0.000 1.025 103 K CA 0.673 56.956 56.287 -0.007 0.000 1.134 103 K CB 0.016 32.520 32.500 0.007 0.000 0.827 103 K HN 0.316 nan 8.250 nan 0.000 0.485 104 L N 3.192 124.388 121.223 -0.046 0.000 2.322 104 L HA 0.279 4.619 4.340 0.000 0.000 0.279 104 L C -0.088 176.735 176.870 -0.079 0.000 1.036 104 L CA -0.974 53.772 54.840 -0.158 0.000 0.807 104 L CB 2.007 43.825 42.059 -0.403 0.000 1.226 104 L HN 0.727 nan 8.230 nan 0.000 0.433 105 T N 2.318 116.795 114.554 -0.128 0.000 2.756 105 T HA 0.484 4.834 4.350 0.000 0.000 0.290 105 T C -0.424 174.212 174.700 -0.107 0.000 0.985 105 T CA -0.281 61.809 62.100 -0.016 0.000 0.955 105 T CB 0.289 69.166 68.868 0.016 0.000 0.930 105 T HN 0.075 nan 8.240 nan 0.000 0.451 106 F N 1.766 121.700 119.950 -0.026 0.000 2.385 106 F HA 0.575 5.102 4.527 0.000 0.000 0.336 106 F C 1.352 177.176 175.800 0.041 0.000 1.100 106 F CA -0.513 57.481 58.000 -0.010 0.000 1.116 106 F CB 0.765 39.706 39.000 -0.098 0.000 1.166 106 F HN 0.630 nan 8.300 nan 0.000 0.511 107 G N 0.039 108.985 108.800 0.244 0.000 2.616 107 G HA2 0.318 4.278 3.960 0.000 0.000 0.268 107 G HA3 0.318 4.278 3.960 0.000 0.000 0.268 107 G C 0.780 175.853 174.900 0.288 0.000 1.213 107 G CA -0.086 45.136 45.100 0.205 0.000 0.926 107 G HN 0.729 nan 8.290 nan 0.000 0.523 108 T N -2.412 112.273 114.554 0.219 0.000 3.072 108 T HA 0.362 4.712 4.350 0.000 0.000 0.266 108 T C 1.334 176.204 174.700 0.284 0.000 1.127 108 T CA 0.894 63.126 62.100 0.219 0.000 1.107 108 T CB -0.601 68.350 68.868 0.137 0.000 0.910 108 T HN 2.243 nan 8.240 nan 0.000 0.513 109 G N 0.007 108.970 108.800 0.271 0.000 2.716 109 G HA2 0.036 3.996 3.960 0.000 0.000 0.686 109 G HA3 0.036 3.996 3.960 0.000 0.000 0.686 109 G C -0.574 174.267 174.900 -0.098 0.000 1.337 109 G CA -0.540 44.550 45.100 -0.018 0.000 0.829 109 G HN 0.555 nan 8.290 nan 0.000 0.599 110 T N 0.862 115.313 114.554 -0.173 0.000 2.881 110 T HA 0.603 4.953 4.350 0.000 0.000 0.290 110 T C 0.176 174.794 174.700 -0.136 0.000 1.000 110 T CA -0.631 61.403 62.100 -0.109 0.000 0.978 110 T CB 1.668 70.540 68.868 0.007 0.000 0.997 110 T HN 0.833 nan 8.240 nan 0.000 0.443 111 R N 2.920 123.296 120.500 -0.206 0.000 2.202 111 R HA 0.544 4.884 4.340 0.000 0.000 0.334 111 R C -1.088 175.229 176.300 0.028 0.000 1.036 111 R CA -0.742 55.289 56.100 -0.115 0.000 0.878 111 R CB -0.011 30.155 30.300 -0.224 0.000 1.067 111 R HN 0.435 nan 8.270 nan 0.000 0.457 112 L N 4.203 125.504 121.223 0.130 0.000 2.257 112 L HA 0.481 4.821 4.340 0.000 0.000 0.290 112 L C -0.979 175.979 176.870 0.148 0.000 1.044 112 L CA 0.406 55.328 54.840 0.135 0.000 0.810 112 L CB 1.662 43.820 42.059 0.166 0.000 1.193 112 L HN 0.707 nan 8.230 nan 0.000 0.425 113 T N 6.534 121.159 114.554 0.119 0.000 2.771 113 T HA 0.536 4.886 4.350 0.000 0.000 0.281 113 T C -0.157 174.594 174.700 0.085 0.000 0.982 113 T CA -0.314 61.853 62.100 0.111 0.000 0.978 113 T CB 0.859 69.792 68.868 0.110 0.000 0.930 113 T HN 0.310 nan 8.240 nan 0.000 0.447 114 I N 4.536 125.156 120.570 0.084 0.000 2.304 114 I HA 0.347 4.517 4.170 0.000 0.000 0.291 114 I C 0.231 176.370 176.117 0.037 0.000 1.018 114 I CA -0.636 60.701 61.300 0.062 0.000 1.260 114 I CB 0.719 38.766 38.000 0.079 0.000 1.390 114 I HN 0.579 nan 8.210 nan 0.000 0.475 115 I N 9.101 129.684 120.570 0.022 0.000 2.352 115 I HA 0.210 4.380 4.170 0.000 0.000 0.290 115 I C -1.929 174.178 176.117 -0.016 0.000 1.036 115 I CA -1.534 59.770 61.300 0.006 0.000 1.336 115 I CB 1.218 39.224 38.000 0.009 0.000 1.407 115 I HN 0.294 nan 8.210 nan 0.000 0.497 116 P HA 0.123 nan 4.420 nan 0.000 0.281 116 P C -1.423 175.833 177.300 -0.074 0.000 1.249 116 P CA -0.670 62.391 63.100 -0.065 0.000 0.810 116 P CB 0.723 32.366 31.700 -0.094 0.000 1.008 117 N N 3.257 121.911 118.700 -0.077 0.000 2.401 117 N HA 0.112 4.852 4.740 0.000 0.000 0.255 117 N C -0.073 175.377 175.510 -0.100 0.000 1.110 117 N CA -0.381 52.626 53.050 -0.070 0.000 0.949 117 N CB 0.457 38.910 38.487 -0.058 0.000 1.110 117 N HN 0.261 nan 8.380 nan 0.000 0.490 118 I N 2.468 122.977 120.570 -0.102 0.000 2.406 118 I HA -0.019 4.151 4.170 0.000 0.000 0.293 118 I C 1.692 177.757 176.117 -0.088 0.000 1.101 118 I CA 0.135 61.352 61.300 -0.138 0.000 1.334 118 I CB 0.275 38.192 38.000 -0.139 0.000 1.421 118 I HN 0.493 nan 8.210 nan 0.000 0.513 119 Q N 4.334 124.082 119.800 -0.087 0.000 2.119 119 Q HA -0.040 4.300 4.340 0.000 0.000 0.201 119 Q C 0.048 176.043 176.000 -0.009 0.000 0.972 119 Q CA 1.056 56.836 55.803 -0.039 0.000 0.847 119 Q CB 0.200 28.922 28.738 -0.028 0.000 0.903 119 Q HN 0.567 nan 8.270 nan 0.000 0.433 120 N N 1.240 119.942 118.700 0.003 0.000 2.844 120 N HA 0.284 5.024 4.740 0.000 0.000 0.268 120 N C -2.663 172.868 175.510 0.034 0.000 1.574 120 N CA -1.048 52.024 53.050 0.037 0.000 0.838 120 N CB 1.279 39.817 38.487 0.084 0.000 1.177 120 N HN 0.028 nan 8.380 nan 0.000 0.495 121 P HA 0.022 nan 4.420 nan 0.000 0.269 121 P C 0.050 177.370 177.300 0.035 0.000 1.205 121 P CA 0.567 63.674 63.100 0.012 0.000 0.780 121 P CB 0.677 32.390 31.700 0.022 0.000 0.858 122 D N 0.284 120.705 120.400 0.034 0.000 3.868 122 D HA 0.158 4.798 4.640 0.000 0.000 0.283 122 D C -2.643 173.676 176.300 0.033 0.000 1.439 122 D CA -1.115 52.913 54.000 0.047 0.000 0.760 122 D CB -0.501 40.341 40.800 0.071 0.000 1.335 122 D HN 0.063 nan 8.370 nan 0.000 0.737 123 P HA 0.248 nan 4.420 nan 0.000 0.264 123 P C -0.934 176.363 177.300 -0.005 0.000 1.156 123 P CA 0.564 63.722 63.100 0.096 0.000 0.756 123 P CB 0.591 32.376 31.700 0.142 0.000 0.764 124 A N 2.372 125.164 122.820 -0.048 0.000 2.583 124 A HA 0.522 4.842 4.320 0.000 0.000 0.298 124 A C -1.536 175.743 177.584 -0.510 0.000 1.055 124 A CA -0.465 51.320 52.037 -0.419 0.000 0.714 124 A CB 1.120 19.734 19.000 -0.643 0.000 1.277 124 A HN 0.233 nan 8.150 nan 0.000 0.406 125 V N 2.875 122.286 119.914 -0.839 0.000 2.376 125 V HA 0.545 4.666 4.120 0.000 0.000 0.287 125 V C -1.230 174.569 176.094 -0.492 0.000 1.015 125 V CA -0.317 61.612 62.300 -0.618 0.000 0.834 125 V CB 0.713 32.078 31.823 -0.763 0.000 1.001 125 V HN 0.753 nan 8.190 nan 0.000 0.428 126 Y N 2.311 122.613 120.300 0.002 0.000 2.567 126 Y HA 0.653 5.203 4.550 0.000 0.000 0.333 126 Y C 0.280 176.248 175.900 0.114 0.000 1.106 126 Y CA -0.956 57.174 58.100 0.050 0.000 1.157 126 Y CB 1.496 39.984 38.460 0.047 0.000 1.277 126 Y HN 0.548 nan 8.280 nan 0.000 0.490 127 Q N 1.212 121.190 119.800 0.297 0.000 2.309 127 Q HA 0.708 5.048 4.340 0.000 0.000 0.264 127 Q C -1.997 174.112 176.000 0.182 0.000 1.008 127 Q CA -0.711 55.228 55.803 0.227 0.000 0.853 127 Q CB 1.312 30.158 28.738 0.180 0.000 1.314 127 Q HN 0.645 nan 8.270 nan 0.000 0.448 128 L N 1.659 122.985 121.223 0.171 0.000 2.279 128 L HA 0.692 5.032 4.340 0.000 0.000 0.262 128 L C -0.229 176.706 176.870 0.108 0.000 1.019 128 L CA -0.578 54.334 54.840 0.120 0.000 0.823 128 L CB 2.092 44.221 42.059 0.116 0.000 1.358 128 L HN 0.663 nan 8.230 nan 0.000 0.432 134 S N 1.957 117.652 115.700 -0.009 0.000 2.608 134 S HA 0.397 4.867 4.470 0.000 0.000 0.291 134 S C 0.470 175.078 174.600 0.013 0.000 1.146 134 S CA 0.161 58.353 58.200 -0.014 0.000 1.043 134 S CB 1.167 64.340 63.200 -0.046 0.000 1.037 134 S HN 0.494 nan 8.310 nan 0.000 0.520 135 D N 2.455 122.868 120.400 0.022 0.000 2.352 135 D HA 0.025 4.665 4.640 0.000 0.000 0.232 135 D C -0.003 176.339 176.300 0.070 0.000 1.055 135 D CA 0.290 54.316 54.000 0.044 0.000 0.891 135 D CB 0.117 40.944 40.800 0.044 0.000 0.897 135 D HN 0.359 nan 8.370 nan 0.000 0.529 136 K N 0.090 120.531 120.400 0.067 0.000 2.280 136 K HA 0.518 4.838 4.320 0.000 0.000 0.234 136 K C -0.295 176.384 176.600 0.131 0.000 1.028 136 K CA -0.887 55.468 56.287 0.114 0.000 0.882 136 K CB 1.797 34.360 32.500 0.105 0.000 1.194 136 K HN 0.011 nan 8.250 nan 0.000 0.458 137 S N -0.677 115.152 115.700 0.215 0.000 2.548 137 S HA 0.562 5.032 4.470 0.000 0.000 0.276 137 S C -0.711 174.108 174.600 0.365 0.000 1.129 137 S CA -0.969 57.382 58.200 0.251 0.000 0.931 137 S CB 1.269 64.638 63.200 0.281 0.000 1.068 137 S HN 0.472 nan 8.310 nan 0.000 0.480 138 V N -0.780 119.326 119.914 0.321 0.000 2.715 138 V HA 0.868 4.988 4.120 0.000 0.000 0.310 138 V C -0.469 175.873 176.094 0.412 0.000 1.054 138 V CA -0.767 61.781 62.300 0.413 0.000 0.928 138 V CB 0.785 32.788 31.823 0.300 0.000 1.007 138 V HN 1.123 nan 8.190 nan 0.000 0.437 139 c N 5.341 124.249 118.600 0.513 0.000 2.382 139 c HA 0.787 5.357 4.570 0.000 0.000 0.327 139 c C -0.256 174.160 174.090 0.544 0.000 1.250 139 c CA -0.538 56.085 56.329 0.490 0.000 1.707 139 c CB 0.637 43.471 42.510 0.539 0.000 2.272 139 c HN 0.969 nan 8.230 nan 0.000 0.506 140 L N 3.787 125.258 121.223 0.414 0.000 2.305 140 L HA 0.648 4.988 4.340 0.000 0.000 0.284 140 L C -1.001 175.993 176.870 0.206 0.000 1.013 140 L CA -0.223 54.826 54.840 0.349 0.000 0.819 140 L CB 0.624 42.868 42.059 0.307 0.000 1.227 140 L HN 0.631 nan 8.230 nan 0.000 0.417 141 F N 5.114 124.970 119.950 -0.158 0.000 2.361 141 F HA 0.713 5.240 4.527 0.000 0.000 0.364 141 F C -0.189 175.596 175.800 -0.024 0.000 1.117 141 F CA -0.259 57.497 58.000 -0.406 0.000 1.071 141 F CB 0.954 39.261 39.000 -1.154 0.000 1.188 141 F HN 0.638 nan 8.300 nan 0.000 0.464 142 T N 3.367 117.839 114.554 -0.137 0.000 2.812 142 T HA 0.347 4.697 4.350 0.000 0.000 0.294 142 T C -0.602 173.851 174.700 -0.412 0.000 1.159 142 T CA -0.286 61.602 62.100 -0.352 0.000 1.008 142 T CB 1.125 69.949 68.868 -0.073 0.000 1.289 142 T HN 0.549 nan 8.240 nan 0.000 0.514 143 D N 0.092 120.189 120.400 -0.504 0.000 3.059 143 D HA -0.137 4.503 4.640 0.000 0.000 0.220 143 D C -0.091 176.030 176.300 -0.298 0.000 1.169 143 D CA 1.240 55.051 54.000 -0.314 0.000 0.902 143 D CB -1.764 39.010 40.800 -0.044 0.000 1.116 143 D HN 0.490 nan 8.370 nan 0.000 0.417 144 F N 1.101 120.874 119.950 -0.295 0.000 2.380 144 F HA 0.395 4.922 4.527 0.000 0.000 0.325 144 F C 1.161 176.862 175.800 -0.166 0.000 1.136 144 F CA -1.391 56.464 58.000 -0.242 0.000 1.171 144 F CB 0.408 39.178 39.000 -0.385 0.000 1.230 144 F HN -0.216 nan 8.300 nan 0.000 0.554 145 D N -0.171 120.315 120.400 0.144 0.000 2.360 145 D HA 0.002 4.642 4.640 0.000 0.000 0.242 145 D C 0.070 176.444 176.300 0.123 0.000 1.184 145 D CA -0.472 53.566 54.000 0.064 0.000 0.930 145 D CB 1.062 41.890 40.800 0.046 0.000 1.161 145 D HN 0.545 nan 8.370 nan 0.000 0.447 146 S N 0.110 115.840 115.700 0.049 0.000 3.048 146 S HA -0.030 4.440 4.470 0.000 0.000 0.254 146 S C 0.692 175.328 174.600 0.061 0.000 1.084 146 S CA 0.079 58.315 58.200 0.059 0.000 1.195 146 S CB -0.443 62.763 63.200 0.009 0.000 0.870 146 S HN 0.433 nan 8.310 nan 0.000 0.483 147 Q N -0.545 119.297 119.800 0.070 0.000 2.089 147 Q HA 0.102 4.442 4.340 0.000 0.000 0.227 147 Q C -0.241 175.773 176.000 0.024 0.000 0.774 147 Q CA -0.012 55.815 55.803 0.040 0.000 0.960 147 Q CB 0.686 29.441 28.738 0.029 0.000 1.179 147 Q HN 0.249 nan 8.270 nan 0.000 0.460 148 T N 2.391 116.958 114.554 0.021 0.000 2.907 148 T HA 0.251 4.601 4.350 0.000 0.000 0.298 148 T C -0.124 174.509 174.700 -0.112 0.000 1.017 148 T CA -0.144 61.904 62.100 -0.087 0.000 1.118 148 T CB 0.469 69.165 68.868 -0.286 0.000 0.948 148 T HN 0.048 nan 8.240 nan 0.000 0.531 149 N N 1.805 120.453 118.700 -0.087 0.000 2.314 149 N HA 0.381 5.121 4.740 0.000 0.000 0.294 149 N C -1.011 174.480 175.510 -0.032 0.000 1.029 149 N CA -0.484 52.540 53.050 -0.043 0.000 0.845 149 N CB 2.106 40.589 38.487 -0.007 0.000 1.321 149 N HN 0.255 nan 8.380 nan 0.000 0.481 150 V N 1.709 121.626 119.914 0.006 0.000 2.406 150 V HA 0.259 4.379 4.120 0.000 0.000 0.272 150 V C 0.588 176.733 176.094 0.084 0.000 1.043 150 V CA -0.459 61.898 62.300 0.094 0.000 0.915 150 V CB 0.797 32.735 31.823 0.191 0.000 0.988 150 V HN 0.578 nan 8.190 nan 0.000 0.466 151 S N 3.357 119.099 115.700 0.070 0.000 2.652 151 S HA 0.590 5.060 4.470 0.000 0.000 0.270 151 S C 0.423 175.038 174.600 0.027 0.000 1.243 151 S CA -0.297 57.923 58.200 0.034 0.000 0.999 151 S CB 1.113 64.321 63.200 0.012 0.000 0.973 151 S HN 0.982 nan 8.310 nan 0.000 0.544 152 Q N 0.912 120.711 119.800 -0.001 0.000 2.368 152 Q HA 0.502 4.842 4.340 0.000 0.000 0.237 152 Q C 0.535 176.493 176.000 -0.070 0.000 0.987 152 Q CA -0.444 55.341 55.803 -0.030 0.000 0.896 152 Q CB -0.297 28.423 28.738 -0.030 0.000 1.241 152 Q HN 0.975 nan 8.270 nan 0.000 0.485 153 S N -0.276 115.349 115.700 -0.125 0.000 2.558 153 S HA 0.371 4.841 4.470 0.000 0.000 0.287 153 S C 1.099 175.619 174.600 -0.133 0.000 1.321 153 S CA 0.253 58.353 58.200 -0.167 0.000 1.048 153 S CB 0.540 63.580 63.200 -0.268 0.000 0.844 153 S HN 1.308 nan 8.310 nan 0.000 0.512 154 K N 0.223 120.552 120.400 -0.119 0.000 2.426 154 K HA 0.159 4.479 4.320 0.000 0.000 0.193 154 K C 0.288 176.826 176.600 -0.104 0.000 1.028 154 K CA 0.925 57.157 56.287 -0.091 0.000 1.047 154 K CB -0.386 32.072 32.500 -0.070 0.000 0.821 154 K HN 0.846 nan 8.250 nan 0.000 0.513 155 D N -1.120 119.193 120.400 -0.145 0.000 2.350 155 D HA 0.181 4.821 4.640 0.000 0.000 0.245 155 D C 0.915 177.074 176.300 -0.236 0.000 1.036 155 D CA 0.136 54.039 54.000 -0.162 0.000 0.848 155 D CB 2.167 42.874 40.800 -0.155 0.000 1.307 155 D HN 0.048 nan 8.370 nan 0.000 0.469 156 S N 1.069 116.648 115.700 -0.202 0.000 2.562 156 S HA 0.049 4.519 4.470 0.000 0.000 0.221 156 S C 1.100 175.500 174.600 -0.333 0.000 0.975 156 S CA 0.820 58.884 58.200 -0.227 0.000 0.918 156 S CB -0.177 62.950 63.200 -0.123 0.000 0.772 156 S HN 0.524 nan 8.310 nan 0.000 0.531 157 D N 0.367 120.562 120.400 -0.342 0.000 2.424 157 D HA 0.601 5.241 4.640 0.000 0.000 0.220 157 D C -0.031 175.911 176.300 -0.598 0.000 1.150 157 D CA -0.162 53.621 54.000 -0.362 0.000 0.831 157 D CB 0.326 41.031 40.800 -0.159 0.000 0.981 157 D HN 0.345 nan 8.370 nan 0.000 0.500 158 V N 1.008 120.449 119.914 -0.788 0.000 2.487 158 V HA 0.490 4.610 4.120 0.000 0.000 0.298 158 V C -1.330 174.101 176.094 -1.105 0.000 1.028 158 V CA -0.973 60.831 62.300 -0.828 0.000 0.860 158 V CB 1.122 32.663 31.823 -0.470 0.000 0.991 158 V HN 0.445 nan 8.190 nan 0.000 0.427 159 Y N 5.203 125.025 120.300 -0.798 0.000 2.330 159 Y HA 0.703 5.253 4.550 0.000 0.000 0.336 159 Y C 0.182 175.547 175.900 -0.891 0.000 1.036 159 Y CA -0.732 56.799 58.100 -0.948 0.000 1.125 159 Y CB 1.430 38.996 38.460 -1.490 0.000 1.194 159 Y HN 0.410 nan 8.280 nan 0.000 0.469 160 I N 3.304 123.636 120.570 -0.397 0.000 2.478 160 I HA 0.258 4.428 4.170 0.000 0.000 0.287 160 I C 0.036 176.141 176.117 -0.021 0.000 1.042 160 I CA -0.839 60.345 61.300 -0.193 0.000 1.067 160 I CB 2.065 39.965 38.000 -0.168 0.000 1.233 160 I HN 0.658 nan 8.210 nan 0.000 0.431 161 T N 0.865 115.493 114.554 0.123 0.000 2.754 161 T HA 0.263 4.613 4.350 0.000 0.000 0.286 161 T C 0.085 174.898 174.700 0.190 0.000 0.997 161 T CA -0.572 61.640 62.100 0.186 0.000 0.982 161 T CB 1.292 70.331 68.868 0.284 0.000 1.027 161 T HN 0.374 nan 8.240 nan 0.000 0.529 162 D N 0.432 120.931 120.400 0.165 0.000 2.411 162 D HA 0.237 4.877 4.640 0.000 0.000 0.251 162 D C 0.237 176.650 176.300 0.188 0.000 1.201 162 D CA -0.371 53.721 54.000 0.152 0.000 0.996 162 D CB 0.951 41.817 40.800 0.110 0.000 1.101 162 D HN 0.722 nan 8.370 nan 0.000 0.504 163 K N -0.752 119.759 120.400 0.185 0.000 2.218 163 K HA 0.447 4.767 4.320 0.000 0.000 0.276 163 K C -0.622 176.065 176.600 0.145 0.000 1.022 163 K CA -0.306 56.113 56.287 0.220 0.000 0.946 163 K CB 0.954 33.635 32.500 0.301 0.000 1.000 163 K HN 0.107 nan 8.250 nan 0.000 0.468 164 T N 1.196 115.815 114.554 0.107 0.000 2.896 164 T HA 0.384 4.735 4.350 0.000 0.000 0.297 164 T C -0.863 173.838 174.700 0.002 0.000 1.108 164 T CA -0.881 61.257 62.100 0.063 0.000 1.004 164 T CB 1.751 70.663 68.868 0.074 0.000 1.159 164 T HN 0.408 nan 8.240 nan 0.000 0.499 165 V N 2.580 122.490 119.914 -0.006 0.000 2.547 165 V HA 0.732 4.852 4.120 0.000 0.000 0.299 165 V C -0.706 175.372 176.094 -0.027 0.000 1.040 165 V CA -0.919 61.351 62.300 -0.051 0.000 0.913 165 V CB 1.131 32.925 31.823 -0.048 0.000 0.992 165 V HN 0.769 nan 8.190 nan 0.000 0.449 166 L N 1.111 122.308 121.223 -0.043 0.000 2.370 166 L HA 0.943 5.283 4.340 0.000 0.000 0.266 166 L C -0.976 175.885 176.870 -0.015 0.000 1.002 166 L CA -0.531 54.305 54.840 -0.007 0.000 0.818 166 L CB 1.890 43.958 42.059 0.014 0.000 1.325 166 L HN 0.546 nan 8.230 nan 0.000 0.418 167 D N 2.885 123.291 120.400 0.010 0.000 2.481 167 D HA 0.483 5.123 4.640 0.000 0.000 0.246 167 D C -1.035 175.299 176.300 0.056 0.000 1.109 167 D CA -0.254 53.755 54.000 0.015 0.000 0.845 167 D CB 1.455 42.259 40.800 0.007 0.000 1.160 167 D HN 0.720 nan 8.370 nan 0.000 0.534 168 M N 4.425 124.090 119.600 0.109 0.000 2.664 168 M HA 0.285 4.765 4.480 0.000 0.000 0.332 168 M C 1.459 177.812 176.300 0.088 0.000 1.354 168 M CA -0.341 55.026 55.300 0.112 0.000 1.399 168 M CB 0.768 33.468 32.600 0.166 0.000 1.224 168 M HN 0.305 nan 8.290 nan 0.000 0.479 169 R N 0.242 120.776 120.500 0.056 0.000 2.094 169 R HA -0.181 4.159 4.340 0.000 0.000 0.239 169 R C 2.299 178.624 176.300 0.040 0.000 1.137 169 R CA 2.095 58.222 56.100 0.045 0.000 0.943 169 R CB -0.684 29.637 30.300 0.036 0.000 0.850 169 R HN 0.730 nan 8.270 nan 0.000 0.433 170 S N 0.759 116.479 115.700 0.033 0.000 2.402 170 S HA -0.178 4.292 4.470 0.000 0.000 0.233 170 S C 1.800 176.415 174.600 0.025 0.000 1.030 170 S CA 1.504 59.718 58.200 0.022 0.000 1.003 170 S CB -0.190 63.017 63.200 0.012 0.000 0.813 170 S HN 0.298 nan 8.310 nan 0.000 0.477 171 M N 1.034 120.660 119.600 0.042 0.000 2.356 171 M HA 0.246 4.726 4.480 0.000 0.000 0.262 171 M C 0.113 176.468 176.300 0.092 0.000 1.097 171 M CA 0.077 55.407 55.300 0.050 0.000 0.991 171 M CB 0.087 32.705 32.600 0.029 0.000 1.450 171 M HN 0.142 nan 8.290 nan 0.000 0.495 172 D N 1.665 122.113 120.400 0.080 0.000 2.701 172 D HA -0.237 4.404 4.640 0.000 0.000 0.235 172 D C -1.150 175.220 176.300 0.116 0.000 1.155 172 D CA 0.794 54.833 54.000 0.065 0.000 0.649 172 D CB -0.632 40.189 40.800 0.035 0.000 1.050 172 D HN 0.359 nan 8.370 nan 0.000 0.425 173 F N 0.563 120.496 119.950 -0.028 0.000 2.546 173 F HA 0.603 5.130 4.527 0.000 0.000 0.320 173 F C -0.536 175.241 175.800 -0.039 0.000 1.076 173 F CA -0.547 57.432 58.000 -0.034 0.000 0.928 173 F CB 1.267 40.247 39.000 -0.033 0.000 1.189 173 F HN -0.214 nan 8.300 nan 0.000 0.465 174 K N 2.949 122.760 120.400 -0.982 0.000 2.477 174 K HA 0.691 5.012 4.320 0.000 0.000 0.255 174 K C -1.544 174.480 176.600 -0.960 0.000 0.952 174 K CA -1.024 54.861 56.287 -0.671 0.000 0.826 174 K CB 2.306 34.586 32.500 -0.367 0.000 1.331 174 K HN 0.693 nan 8.250 nan 0.000 0.437 175 S N 0.558 115.967 115.700 -0.486 0.000 2.556 175 S HA 0.443 4.913 4.470 0.000 0.000 0.271 175 S C -1.209 173.190 174.600 -0.335 0.000 1.135 175 S CA -1.081 56.883 58.200 -0.394 0.000 0.858 175 S CB 1.213 64.332 63.200 -0.135 0.000 1.114 175 S HN 0.658 nan 8.310 nan 0.000 0.468 176 N N 0.503 118.893 118.700 -0.516 0.000 2.456 176 N HA 0.795 5.535 4.740 0.000 0.000 0.296 176 N C -0.855 174.166 175.510 -0.815 0.000 1.102 176 N CA -0.576 52.104 53.050 -0.617 0.000 0.924 176 N CB 1.743 39.736 38.487 -0.824 0.000 1.186 176 N HN 0.904 nan 8.380 nan 0.000 0.492 177 S N -0.049 115.406 115.700 -0.408 0.000 2.588 177 S HA 0.849 5.320 4.470 0.000 0.000 0.269 177 S C -1.608 173.076 174.600 0.140 0.000 1.157 177 S CA -0.918 57.163 58.200 -0.198 0.000 0.824 177 S CB 1.702 64.848 63.200 -0.090 0.000 1.126 177 S HN 0.682 nan 8.310 nan 0.000 0.464 178 A N 0.456 123.432 122.820 0.260 0.000 2.587 178 A HA 0.864 5.184 4.320 0.000 0.000 0.293 178 A C -1.464 176.416 177.584 0.494 0.000 1.087 178 A CA -0.802 51.473 52.037 0.396 0.000 0.692 178 A CB 1.678 20.988 19.000 0.517 0.000 1.291 178 A HN 1.413 nan 8.150 nan 0.000 0.407 179 V N 0.316 120.554 119.914 0.540 0.000 2.709 179 V HA 0.809 4.929 4.120 0.000 0.000 0.308 179 V C 0.170 176.604 176.094 0.566 0.000 1.062 179 V CA -0.108 62.559 62.300 0.613 0.000 0.901 179 V CB 1.632 33.773 31.823 0.530 0.000 1.003 179 V HN 1.597 nan 8.190 nan 0.000 0.425 180 A N 4.083 127.223 122.820 0.532 0.000 2.374 180 A HA 1.048 5.368 4.320 0.000 0.000 0.317 180 A C -1.393 176.424 177.584 0.390 0.000 1.094 180 A CA -0.575 51.542 52.037 0.135 0.000 0.765 180 A CB 1.546 20.353 19.000 -0.322 0.000 1.268 180 A HN 1.446 nan 8.150 nan 0.000 0.438 181 W N 0.291 121.578 121.300 -0.022 0.000 3.146 181 W HA 0.792 5.452 4.660 0.000 0.000 0.319 181 W C -0.735 175.432 176.519 -0.587 0.000 1.258 181 W CA -0.291 56.957 57.345 -0.162 0.000 1.189 181 W CB 0.739 30.214 29.460 0.024 0.000 1.412 181 W HN 1.179 nan 8.180 nan 0.000 0.567 182 S N 0.006 115.395 115.700 -0.518 0.000 2.655 182 S HA 0.339 4.809 4.470 0.000 0.000 0.266 182 S C -0.886 173.636 174.600 -0.129 0.000 1.149 182 S CA -0.165 57.735 58.200 -0.500 0.000 0.818 182 S CB 0.672 63.205 63.200 -1.112 0.000 1.130 182 S HN 0.976 nan 8.310 nan 0.000 0.476 183 N N 0.557 119.238 118.700 -0.033 0.000 2.160 183 N HA 0.180 4.920 4.740 0.000 0.000 0.226 183 N C -0.709 174.842 175.510 0.068 0.000 1.256 183 N CA -0.366 52.723 53.050 0.065 0.000 0.890 183 N CB 0.071 38.607 38.487 0.081 0.000 1.116 183 N HN 0.392 nan 8.380 nan 0.000 0.517 184 K N 0.985 121.414 120.400 0.048 0.000 2.295 184 K HA 0.117 4.437 4.320 0.000 0.000 0.270 184 K C 1.252 177.934 176.600 0.137 0.000 1.011 184 K CA 0.183 56.515 56.287 0.075 0.000 0.953 184 K CB 1.050 33.588 32.500 0.063 0.000 0.956 184 K HN 0.167 nan 8.250 nan 0.000 0.477 185 S N 1.481 117.240 115.700 0.099 0.000 2.355 185 S HA -0.189 4.281 4.470 0.000 0.000 0.222 185 S C 1.465 176.127 174.600 0.104 0.000 1.031 185 S CA 1.516 59.775 58.200 0.097 0.000 0.993 185 S CB -0.310 62.927 63.200 0.062 0.000 0.859 185 S HN 0.826 nan 8.310 nan 0.000 0.453 186 D N 1.011 121.463 120.400 0.087 0.000 2.309 186 D HA -0.150 4.490 4.640 0.000 0.000 0.212 186 D C 0.624 176.975 176.300 0.084 0.000 0.968 186 D CA 0.127 54.165 54.000 0.064 0.000 0.882 186 D CB -0.756 40.070 40.800 0.042 0.000 0.918 186 D HN 0.536 nan 8.370 nan 0.000 0.503 187 F N 1.984 121.933 119.950 -0.003 0.000 2.557 187 F HA 0.322 4.849 4.527 0.000 0.000 0.384 187 F C -0.082 175.731 175.800 0.022 0.000 1.057 187 F CA -0.406 57.591 58.000 -0.004 0.000 1.169 187 F CB 0.355 39.353 39.000 -0.002 0.000 1.070 187 F HN 0.029 nan 8.300 nan 0.000 0.554 188 A N 5.393 127.838 122.820 -0.625 0.000 2.414 188 A HA 0.400 4.720 4.320 0.000 0.000 0.306 188 A C 0.349 177.582 177.584 -0.584 0.000 1.054 188 A CA -0.731 51.017 52.037 -0.483 0.000 0.724 188 A CB 0.733 19.610 19.000 -0.206 0.000 1.267 188 A HN 0.971 nan 8.150 nan 0.000 0.418 189 c N 1.199 119.588 118.600 -0.351 0.000 2.409 189 c HA -0.006 4.564 4.570 0.000 0.000 0.288 189 c C 2.910 177.070 174.090 0.117 0.000 1.395 189 c CA 1.450 57.716 56.329 -0.104 0.000 1.792 189 c CB -1.660 40.904 42.510 0.090 0.000 1.847 189 c HN 0.927 nan 8.230 nan 0.000 0.534 190 A N 2.149 124.991 122.820 0.036 0.000 1.902 190 A HA -0.211 4.109 4.320 0.000 0.000 0.217 190 A C 1.895 179.467 177.584 -0.019 0.000 1.181 190 A CA 1.961 53.990 52.037 -0.014 0.000 0.623 190 A CB -0.746 18.130 19.000 -0.207 0.000 0.818 190 A HN 0.894 nan 8.150 nan 0.000 0.443 191 N N -1.306 117.347 118.700 -0.078 0.000 2.254 191 N HA 0.319 5.059 4.740 0.000 0.000 0.190 191 N C 1.617 177.091 175.510 -0.060 0.000 1.107 191 N CA 0.687 53.697 53.050 -0.068 0.000 0.869 191 N CB 0.066 38.496 38.487 -0.095 0.000 0.983 191 N HN 0.287 nan 8.380 nan 0.000 0.487 192 A N 1.746 124.502 122.820 -0.107 0.000 1.884 192 A HA -0.152 4.168 4.320 0.000 0.000 0.219 192 A C 0.942 178.339 177.584 -0.310 0.000 1.197 192 A CA 1.203 53.135 52.037 -0.175 0.000 0.637 192 A CB -0.993 17.873 19.000 -0.224 0.000 0.827 192 A HN 0.372 nan 8.150 nan 0.000 0.450 193 F N 0.406 120.329 119.950 -0.045 0.000 2.873 193 F HA 0.199 4.726 4.527 0.000 0.000 0.289 193 F C 1.001 176.725 175.800 -0.126 0.000 1.206 193 F CA -0.514 57.415 58.000 -0.118 0.000 1.401 193 F CB -0.549 38.259 39.000 -0.319 0.000 0.996 193 F HN 0.098 nan 8.300 nan 0.000 0.511 194 N N 1.195 119.898 118.700 0.004 0.000 2.799 194 N HA -0.147 4.593 4.740 0.000 0.000 0.202 194 N C -0.566 174.934 175.510 -0.016 0.000 1.502 194 N CA 0.544 53.587 53.050 -0.012 0.000 0.957 194 N CB -0.631 37.836 38.487 -0.034 0.000 1.148 194 N HN 0.284 nan 8.380 nan 0.000 0.455 195 N N -0.479 118.219 118.700 -0.004 0.000 2.851 195 N HA 0.085 4.825 4.740 0.000 0.000 0.248 195 N C -1.058 174.448 175.510 -0.007 0.000 1.221 195 N CA -0.194 52.852 53.050 -0.006 0.000 0.847 195 N CB 1.064 39.549 38.487 -0.004 0.000 1.150 195 N HN -0.105 nan 8.380 nan 0.000 0.507 196 S N 1.257 116.947 115.700 -0.017 0.000 3.530 196 S HA -0.168 4.302 4.470 0.000 0.000 0.472 196 S C -0.090 174.493 174.600 -0.028 0.000 0.818 196 S CA 0.144 58.333 58.200 -0.018 0.000 1.367 196 S CB -1.554 61.641 63.200 -0.010 0.000 0.912 196 S HN 0.555 nan 8.310 nan 0.000 0.672 197 I N 0.634 121.177 120.570 -0.046 0.000 2.957 197 I HA 0.768 4.938 4.170 0.000 0.000 0.310 197 I C 0.317 176.438 176.117 0.007 0.000 1.063 197 I CA -1.932 59.336 61.300 -0.054 0.000 1.033 197 I CB 1.157 38.999 38.000 -0.265 0.000 1.230 197 I HN 0.188 nan 8.210 nan 0.000 0.447 198 I N 3.535 124.141 120.570 0.061 0.000 2.845 198 I HA 0.061 4.231 4.170 0.000 0.000 0.296 198 I C -1.291 174.862 176.117 0.060 0.000 1.216 198 I CA -1.406 59.934 61.300 0.067 0.000 1.438 198 I CB -0.620 37.440 38.000 0.101 0.000 1.342 198 I HN 0.527 nan 8.210 nan 0.000 0.577 199 P HA -0.159 nan 4.420 nan 0.000 0.223 199 P C 1.186 178.526 177.300 0.067 0.000 1.151 199 P CA 1.173 64.303 63.100 0.050 0.000 0.787 199 P CB 0.331 32.051 31.700 0.033 0.000 0.788 200 E N 0.852 121.091 120.200 0.065 0.000 2.107 200 E HA -0.116 4.234 4.350 0.000 0.000 0.191 200 E C 0.237 176.882 176.600 0.074 0.000 0.982 200 E CA 0.176 56.615 56.400 0.066 0.000 0.809 200 E CB -0.397 29.338 29.700 0.058 0.000 0.756 200 E HN 0.387 nan 8.360 nan 0.000 0.459 201 D N 0.632 121.078 120.400 0.077 0.000 2.648 201 D HA -0.081 4.559 4.640 0.000 0.000 0.229 201 D C -0.319 175.978 176.300 -0.004 0.000 1.119 201 D CA 0.414 54.428 54.000 0.024 0.000 0.850 201 D CB 0.789 41.594 40.800 0.009 0.000 1.169 201 D HN -0.211 nan 8.370 nan 0.000 0.489 202 T N 1.768 116.258 114.554 -0.107 0.000 2.754 202 T HA 0.472 4.822 4.350 0.000 0.000 0.286 202 T C -0.105 174.435 174.700 -0.266 0.000 0.997 202 T CA -0.173 61.890 62.100 -0.061 0.000 0.982 202 T CB 0.244 69.081 68.868 -0.051 0.000 1.027 202 T HN 0.396 nan 8.240 nan 0.000 0.529 203 F N 0.000 119.931 119.950 -0.032 0.000 2.286 203 F HA 0.000 4.527 4.527 0.000 0.000 0.279 203 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 203 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574