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 2hjf_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.031 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 1 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 2 I N 1.260 121.802 120.570 -0.046 0.000 2.575 2 I HA 0.197 4.367 4.170 0.000 0.000 0.285 2 I C -0.238 175.852 176.117 -0.045 0.000 1.085 2 I CA -0.553 60.724 61.300 -0.039 0.000 1.403 2 I CB 0.611 38.581 38.000 -0.051 0.000 1.409 2 I HN 0.181 nan 8.210 nan 0.000 0.557 3 L N 7.088 128.297 121.223 -0.023 0.000 2.296 3 L HA 0.387 4.727 4.340 0.000 0.000 0.286 3 L C -0.808 176.054 176.870 -0.014 0.000 1.023 3 L CA -0.712 54.120 54.840 -0.014 0.000 0.812 3 L CB 1.428 43.489 42.059 0.003 0.000 1.223 3 L HN 0.389 nan 8.230 nan 0.000 0.421 4 L N 4.700 125.910 121.223 -0.021 0.000 2.321 4 L HA 0.337 4.677 4.340 0.000 0.000 0.272 4 L C 0.421 177.297 176.870 0.010 0.000 1.050 4 L CA 0.059 54.883 54.840 -0.027 0.000 0.893 4 L CB 1.025 43.037 42.059 -0.079 0.000 1.272 4 L HN 0.533 nan 8.230 nan 0.000 0.435 5 T N 3.108 117.681 114.554 0.033 0.000 2.814 5 T HA 0.275 4.625 4.350 0.000 0.000 0.297 5 T C 0.196 174.938 174.700 0.070 0.000 0.956 5 T CA -0.030 62.099 62.100 0.048 0.000 1.123 5 T CB 0.294 69.193 68.868 0.052 0.000 0.902 5 T HN 0.387 nan 8.240 nan 0.000 0.528 6 Q N 2.464 122.305 119.800 0.067 0.000 2.523 6 Q HA 0.461 4.801 4.340 0.000 0.000 0.251 6 Q C -0.823 175.232 176.000 0.091 0.000 1.033 6 Q CA -0.353 55.509 55.803 0.097 0.000 0.746 6 Q CB 1.514 30.298 28.738 0.076 0.000 1.189 6 Q HN 0.547 nan 8.270 nan 0.000 0.508 7 S N 2.363 118.124 115.700 0.101 0.000 2.548 7 S HA 0.691 5.161 4.470 0.000 0.000 0.286 7 S C -2.320 172.332 174.600 0.086 0.000 1.098 7 S CA -1.287 56.961 58.200 0.080 0.000 0.930 7 S CB 1.169 64.403 63.200 0.057 0.000 1.070 7 S HN 0.394 nan 8.310 nan 0.000 0.480 8 P HA 0.289 nan 4.420 nan 0.000 0.275 8 P C 0.316 177.657 177.300 0.069 0.000 1.270 8 P CA -0.293 62.839 63.100 0.055 0.000 0.791 8 P CB 0.485 32.207 31.700 0.036 0.000 1.089 9 A N 0.230 123.080 122.820 0.051 0.000 1.935 9 A HA 0.152 4.472 4.320 0.000 0.000 0.214 9 A C 1.361 178.983 177.584 0.063 0.000 1.178 9 A CA 0.805 52.870 52.037 0.046 0.000 0.640 9 A CB -0.434 18.584 19.000 0.030 0.000 0.825 9 A HN 0.507 nan 8.150 nan 0.000 0.447 10 I N -0.938 119.668 120.570 0.060 0.000 2.846 10 I HA 0.518 4.688 4.170 0.000 0.000 0.307 10 I C -1.413 174.736 176.117 0.053 0.000 1.053 10 I CA -0.935 60.407 61.300 0.069 0.000 1.050 10 I CB 2.153 40.188 38.000 0.058 0.000 1.239 10 I HN 0.048 nan 8.210 nan 0.000 0.439 11 L N 2.972 124.223 121.223 0.046 0.000 2.482 11 L HA 0.392 4.732 4.340 0.000 0.000 0.269 11 L C -0.578 176.281 176.870 -0.019 0.000 0.967 11 L CA 0.094 54.925 54.840 -0.016 0.000 0.851 11 L CB 1.883 43.889 42.059 -0.089 0.000 1.242 11 L HN 0.468 nan 8.230 nan 0.000 0.404 12 S N 2.232 117.922 115.700 -0.017 0.000 2.554 12 S HA 0.863 5.333 4.470 0.000 0.000 0.278 12 S C -0.806 173.772 174.600 -0.037 0.000 1.242 12 S CA -0.377 57.823 58.200 0.001 0.000 1.051 12 S CB 1.604 64.819 63.200 0.025 0.000 0.986 12 S HN 0.490 nan 8.310 nan 0.000 0.502 13 V N 2.495 122.390 119.914 -0.032 0.000 3.204 13 V HA 0.585 4.705 4.120 0.000 0.000 0.298 13 V C -0.990 175.079 176.094 -0.042 0.000 1.328 13 V CA -0.503 61.761 62.300 -0.059 0.000 1.035 13 V CB 2.613 34.367 31.823 -0.115 0.000 1.095 13 V HN 0.818 nan 8.190 nan 0.000 0.442 14 S N 4.346 120.018 115.700 -0.047 0.000 2.565 14 S HA 0.646 5.116 4.470 0.000 0.000 0.290 14 S C -2.778 171.787 174.600 -0.057 0.000 1.150 14 S CA -1.074 57.101 58.200 -0.042 0.000 1.058 14 S CB 1.768 64.951 63.200 -0.027 0.000 1.032 14 S HN 0.736 nan 8.310 nan 0.000 0.510 15 P HA -0.054 nan 4.420 nan 0.000 0.264 15 P C 1.032 178.297 177.300 -0.058 0.000 1.156 15 P CA 1.611 64.675 63.100 -0.060 0.000 0.756 15 P CB -0.020 31.646 31.700 -0.056 0.000 0.764 16 G N 1.530 110.292 108.800 -0.063 0.000 2.322 16 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 16 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 16 G C 0.482 175.336 174.900 -0.076 0.000 0.992 16 G CA 0.515 45.577 45.100 -0.064 0.000 0.624 16 G HN 0.628 nan 8.290 nan 0.000 0.543 17 E N 0.271 120.423 120.200 -0.080 0.000 2.447 17 E HA 0.314 4.664 4.350 0.000 0.000 0.259 17 E C 0.722 177.249 176.600 -0.120 0.000 1.196 17 E CA -0.408 55.938 56.400 -0.091 0.000 0.995 17 E CB 0.242 29.888 29.700 -0.090 0.000 0.974 17 E HN 0.397 nan 8.360 nan 0.000 0.465 18 R N 1.582 122.005 120.500 -0.129 0.000 2.338 18 R HA 0.364 4.704 4.340 0.000 0.000 0.317 18 R C -1.323 174.853 176.300 -0.207 0.000 0.968 18 R CA -0.493 55.511 56.100 -0.160 0.000 0.849 18 R CB 1.379 31.600 30.300 -0.131 0.000 1.128 18 R HN 0.293 nan 8.270 nan 0.000 0.448 19 V N 3.016 122.758 119.914 -0.287 0.000 2.715 19 V HA 0.622 4.742 4.120 0.000 0.000 0.310 19 V C -1.186 174.607 176.094 -0.501 0.000 1.054 19 V CA -0.290 61.758 62.300 -0.421 0.000 0.928 19 V CB 2.374 33.864 31.823 -0.554 0.000 1.007 19 V HN 0.875 nan 8.190 nan 0.000 0.437 20 S N 6.006 121.382 115.700 -0.540 0.000 2.776 20 S HA 0.619 5.089 4.470 0.000 0.000 0.284 20 S C -1.117 173.250 174.600 -0.388 0.000 1.160 20 S CA -0.321 57.635 58.200 -0.407 0.000 1.051 20 S CB 0.858 63.937 63.200 -0.200 0.000 1.037 20 S HN 0.565 nan 8.310 nan 0.000 0.485 21 F N 1.580 121.418 119.950 -0.187 0.000 2.394 21 F HA 0.625 5.152 4.527 0.000 0.000 0.340 21 F C 0.998 176.822 175.800 0.039 0.000 1.105 21 F CA -0.915 57.038 58.000 -0.080 0.000 1.124 21 F CB 0.940 39.897 39.000 -0.072 0.000 1.145 21 F HN 0.419 nan 8.300 nan 0.000 0.505 22 S N 2.288 118.169 115.700 0.301 0.000 2.508 22 S HA 0.595 5.065 4.470 0.000 0.000 0.284 22 S C -0.964 173.862 174.600 0.376 0.000 1.192 22 S CA -0.529 57.849 58.200 0.296 0.000 1.070 22 S CB 0.962 64.264 63.200 0.170 0.000 1.004 22 S HN 0.917 nan 8.310 nan 0.000 0.493 23 c N 6.413 125.267 118.600 0.423 0.000 2.432 23 c HA 0.685 5.255 4.570 0.000 0.000 0.334 23 c C -0.484 173.781 174.090 0.291 0.000 1.155 23 c CA -0.671 55.844 56.329 0.310 0.000 1.335 23 c CB 0.126 42.765 42.510 0.215 0.000 1.964 23 c HN 1.090 nan 8.230 nan 0.000 0.444 24 R N 4.441 125.056 120.500 0.191 0.000 2.460 24 R HA 0.757 5.097 4.340 0.000 0.000 0.303 24 R C -0.251 176.132 176.300 0.139 0.000 0.968 24 R CA -0.135 56.077 56.100 0.186 0.000 0.889 24 R CB 1.497 31.871 30.300 0.123 0.000 1.123 24 R HN 0.899 nan 8.270 nan 0.000 0.455 25 A N 2.032 124.961 122.820 0.182 0.000 2.310 25 A HA 0.226 4.546 4.320 0.000 0.000 0.299 25 A C 0.827 178.459 177.584 0.080 0.000 1.147 25 A CA -0.351 51.754 52.037 0.113 0.000 0.818 25 A CB 1.091 20.191 19.000 0.166 0.000 1.096 25 A HN 0.955 nan 8.150 nan 0.000 0.495 26 S N 0.731 116.458 115.700 0.045 0.000 2.595 26 S HA 0.114 4.584 4.470 0.000 0.000 0.235 26 S C 0.392 175.015 174.600 0.039 0.000 0.974 26 S CA 0.830 59.051 58.200 0.036 0.000 0.942 26 S CB -0.785 62.428 63.200 0.021 0.000 0.766 26 S HN 1.038 nan 8.310 nan 0.000 0.536 27 Q N -1.236 118.595 119.800 0.053 0.000 2.903 27 Q HA 0.351 4.691 4.340 0.000 0.000 0.277 27 Q C -1.049 174.994 176.000 0.073 0.000 0.933 27 Q CA -0.753 55.081 55.803 0.052 0.000 0.822 27 Q CB 0.246 29.008 28.738 0.040 0.000 1.693 27 Q HN -0.011 nan 8.270 nan 0.000 0.447 28 S N 0.977 116.717 115.700 0.067 0.000 2.626 28 S HA 0.119 4.589 4.470 0.000 0.000 0.303 28 S C 0.688 175.347 174.600 0.099 0.000 1.256 28 S CA 0.314 58.565 58.200 0.085 0.000 1.069 28 S CB -0.297 62.938 63.200 0.057 0.000 0.807 28 S HN 0.586 nan 8.310 nan 0.000 0.500 29 I N 2.589 123.252 120.570 0.155 0.000 4.102 29 I HA 0.458 4.628 4.170 0.000 0.000 0.325 29 I C 1.175 177.387 176.117 0.160 0.000 1.471 29 I CA -0.281 61.090 61.300 0.117 0.000 1.133 29 I CB -0.529 37.497 38.000 0.042 0.000 1.184 29 I HN 0.832 nan 8.210 nan 0.000 0.451 30 G N 3.213 112.126 108.800 0.189 0.000 2.846 30 G HA2 -0.426 3.534 3.960 0.000 0.000 0.317 30 G HA3 -0.426 3.534 3.960 0.000 0.000 0.317 30 G C 0.784 175.855 174.900 0.285 0.000 1.210 30 G CA 1.397 46.602 45.100 0.175 0.000 0.972 30 G HN 0.612 nan 8.290 nan 0.000 0.567 31 T N -2.386 112.322 114.554 0.256 0.000 3.058 31 T HA 0.358 4.708 4.350 0.000 0.000 0.278 31 T C 0.389 175.196 174.700 0.179 0.000 0.974 31 T CA 0.945 63.236 62.100 0.319 0.000 0.893 31 T CB 0.544 69.566 68.868 0.257 0.000 1.138 31 T HN 0.340 nan 8.240 nan 0.000 0.529 32 D N 1.923 122.357 120.400 0.056 0.000 2.924 32 D HA 0.268 4.908 4.640 0.000 0.000 0.239 32 D C -0.383 175.506 176.300 -0.686 0.000 1.198 32 D CA 0.073 53.962 54.000 -0.184 0.000 0.958 32 D CB -0.318 40.431 40.800 -0.085 0.000 1.169 32 D HN 0.371 nan 8.370 nan 0.000 0.438 33 I N 0.844 120.934 120.570 -0.800 0.000 2.569 33 I HA 0.230 4.400 4.170 0.000 0.000 0.296 33 I C -0.751 174.785 176.117 -0.969 0.000 1.028 33 I CA -0.810 59.876 61.300 -1.024 0.000 1.082 33 I CB 1.391 38.631 38.000 -1.266 0.000 1.264 33 I HN 0.031 nan 8.210 nan 0.000 0.429 34 H N 4.410 123.149 119.070 -0.551 0.000 2.806 34 H HA 0.310 4.866 4.556 0.000 0.000 0.367 34 H C -1.634 173.315 175.328 -0.632 0.000 1.136 34 H CA -0.668 55.083 56.048 -0.496 0.000 1.178 34 H CB 0.947 30.405 29.762 -0.505 0.000 1.718 34 H HN 0.510 nan 8.280 nan 0.000 0.540 35 W N 1.929 123.061 121.300 -0.281 0.000 2.417 35 W HA 0.442 5.102 4.660 0.000 0.000 0.317 35 W C -0.650 175.546 176.519 -0.537 0.000 1.121 35 W CA -0.394 56.804 57.345 -0.245 0.000 1.208 35 W CB 0.785 30.208 29.460 -0.061 0.000 1.253 35 W HN 0.403 nan 8.180 nan 0.000 0.533 36 Y N 1.252 121.662 120.300 0.184 0.000 2.462 36 Y HA 0.328 4.878 4.550 0.000 0.000 0.346 36 Y C -0.019 175.841 175.900 -0.067 0.000 0.976 36 Y CA -1.370 56.742 58.100 0.021 0.000 1.044 36 Y CB 1.968 40.406 38.460 -0.037 0.000 1.230 36 Y HN 0.311 nan 8.280 nan 0.000 0.455 37 Q N 3.184 122.929 119.800 -0.093 0.000 2.316 37 Q HA 0.403 4.743 4.340 0.000 0.000 0.264 37 Q C -1.519 174.360 176.000 -0.202 0.000 0.987 37 Q CA -0.856 54.718 55.803 -0.382 0.000 0.852 37 Q CB 1.930 30.360 28.738 -0.515 0.000 1.287 37 Q HN 0.824 nan 8.270 nan 0.000 0.448 38 Q N 4.013 123.714 119.800 -0.165 0.000 2.290 38 Q HA 0.385 4.725 4.340 0.000 0.000 0.269 38 Q C -1.306 174.668 176.000 -0.044 0.000 1.016 38 Q CA -0.496 55.258 55.803 -0.081 0.000 0.754 38 Q CB 1.486 30.191 28.738 -0.054 0.000 1.247 38 Q HN 0.641 nan 8.270 nan 0.000 0.451 39 R N 0.836 121.308 120.500 -0.046 0.000 2.543 39 R HA 0.354 4.694 4.340 0.000 0.000 0.268 39 R C -0.295 176.001 176.300 -0.006 0.000 1.067 39 R CA -0.380 55.712 56.100 -0.013 0.000 1.142 39 R CB 0.909 31.199 30.300 -0.016 0.000 1.110 39 R HN 0.529 nan 8.270 nan 0.000 0.549 40 T N 3.620 118.177 114.554 0.006 0.000 2.750 40 T HA -0.069 4.281 4.350 0.000 0.000 0.277 40 T C 0.301 174.996 174.700 -0.009 0.000 0.996 40 T CA 0.443 62.546 62.100 0.005 0.000 1.195 40 T CB -0.248 68.624 68.868 0.007 0.000 0.963 40 T HN 0.646 nan 8.240 nan 0.000 0.516 41 N N 0.686 119.379 118.700 -0.012 0.000 2.741 41 N HA -0.132 4.608 4.740 0.000 0.000 0.250 41 N C 0.405 175.895 175.510 -0.034 0.000 1.115 41 N CA 1.218 54.254 53.050 -0.023 0.000 0.724 41 N CB -1.194 37.283 38.487 -0.018 0.000 1.090 41 N HN 0.855 nan 8.380 nan 0.000 0.558 42 G N -1.255 107.520 108.800 -0.043 0.000 2.705 42 G HA2 0.686 4.646 3.960 0.000 0.000 0.299 42 G HA3 0.686 4.646 3.960 0.000 0.000 0.299 42 G C -0.362 174.493 174.900 -0.076 0.000 1.315 42 G CA -0.167 44.901 45.100 -0.053 0.000 1.045 42 G HN 0.095 nan 8.290 nan 0.000 0.517 43 S N 0.337 115.989 115.700 -0.080 0.000 2.651 43 S HA 0.600 5.070 4.470 0.000 0.000 0.291 43 S C -2.381 172.148 174.600 -0.118 0.000 1.141 43 S CA -0.673 57.464 58.200 -0.105 0.000 1.027 43 S CB 1.670 64.820 63.200 -0.084 0.000 1.043 43 S HN 0.370 nan 8.310 nan 0.000 0.530 44 P HA 0.280 nan 4.420 nan 0.000 0.269 44 P C -0.749 176.525 177.300 -0.043 0.000 1.215 44 P CA -0.285 62.728 63.100 -0.145 0.000 0.780 44 P CB 0.373 31.900 31.700 -0.287 0.000 0.898 45 R N 2.844 123.346 120.500 0.003 0.000 2.435 45 R HA 0.385 4.725 4.340 0.000 0.000 0.308 45 R C -1.027 175.280 176.300 0.011 0.000 0.975 45 R CA -0.941 55.156 56.100 -0.005 0.000 0.867 45 R CB 0.300 30.551 30.300 -0.081 0.000 1.171 45 R HN 0.263 nan 8.270 nan 0.000 0.470 46 L N 5.165 126.411 121.223 0.038 0.000 2.667 46 L HA -0.021 4.319 4.340 0.000 0.000 0.278 46 L C -0.221 176.524 176.870 -0.208 0.000 1.217 46 L CA 0.903 55.646 54.840 -0.162 0.000 0.935 46 L CB 0.374 42.355 42.059 -0.129 0.000 1.193 46 L HN 0.965 nan 8.230 nan 0.000 0.493 47 L N 5.199 126.267 121.223 -0.258 0.000 2.349 47 L HA 0.286 4.626 4.340 0.000 0.000 0.200 47 L C 0.100 176.901 176.870 -0.114 0.000 1.064 47 L CA 0.130 54.827 54.840 -0.238 0.000 0.821 47 L CB 0.244 42.162 42.059 -0.236 0.000 1.027 47 L HN 0.494 nan 8.230 nan 0.000 0.476 48 I N -0.028 120.516 120.570 -0.042 0.000 2.894 48 I HA 0.260 4.430 4.170 0.000 0.000 0.302 48 I C -0.884 175.234 176.117 0.001 0.000 1.188 48 I CA -0.555 60.780 61.300 0.058 0.000 1.014 48 I CB 2.108 40.241 38.000 0.220 0.000 1.242 48 I HN 0.081 nan 8.210 nan 0.000 0.430 49 K N 2.658 123.081 120.400 0.039 0.000 2.375 49 K HA 0.577 4.897 4.320 0.000 0.000 0.249 49 K C -1.108 175.620 176.600 0.214 0.000 0.942 49 K CA -0.652 55.612 56.287 -0.038 0.000 0.806 49 K CB 1.511 33.911 32.500 -0.166 0.000 1.227 49 K HN 0.452 nan 8.250 nan 0.000 0.430 50 Y N 1.357 121.944 120.300 0.478 0.000 3.225 50 Y HA -0.356 4.194 4.550 0.000 0.000 0.211 50 Y C 1.148 177.157 175.900 0.182 0.000 1.223 50 Y CA 0.900 59.143 58.100 0.239 0.000 1.284 50 Y CB -2.272 36.290 38.460 0.170 0.000 1.367 50 Y HN 1.072 nan 8.280 nan 0.000 0.566 51 A N -1.545 121.430 122.820 0.259 0.000 3.976 51 A HA -0.423 3.897 4.320 0.000 0.000 0.246 51 A C 1.717 179.491 177.584 0.317 0.000 0.591 51 A CA 2.796 55.045 52.037 0.353 0.000 1.143 51 A CB -2.057 17.205 19.000 0.436 0.000 1.238 51 A HN 1.646 nan 8.150 nan 0.000 0.666 52 S N -1.405 114.448 115.700 0.255 0.000 2.817 52 S HA 0.367 4.837 4.470 0.000 0.000 0.262 52 S C -0.102 174.590 174.600 0.154 0.000 1.051 52 S CA 0.514 58.824 58.200 0.183 0.000 1.185 52 S CB 0.169 63.459 63.200 0.150 0.000 1.152 52 S HN 0.616 nan 8.310 nan 0.000 0.653 53 E N 2.924 123.233 120.200 0.182 0.000 2.259 53 E HA 0.432 4.782 4.350 0.000 0.000 0.281 53 E C -0.308 176.361 176.600 0.115 0.000 1.027 53 E CA -0.334 56.154 56.400 0.147 0.000 0.838 53 E CB 1.361 31.175 29.700 0.190 0.000 1.066 53 E HN 0.566 nan 8.360 nan 0.000 0.401 54 S N 3.130 118.881 115.700 0.085 0.000 2.632 54 S HA 0.441 4.911 4.470 0.000 0.000 0.271 54 S C 0.203 174.826 174.600 0.039 0.000 1.260 54 S CA -0.863 57.375 58.200 0.064 0.000 1.010 54 S CB 0.962 64.200 63.200 0.063 0.000 0.965 54 S HN 0.306 nan 8.310 nan 0.000 0.534 55 I N 1.800 122.378 120.570 0.013 0.000 2.525 55 I HA 0.347 4.517 4.170 0.000 0.000 0.301 55 I C 0.810 176.924 176.117 -0.004 0.000 0.992 55 I CA -0.621 60.674 61.300 -0.008 0.000 1.162 55 I CB 1.629 39.602 38.000 -0.046 0.000 1.332 55 I HN 0.944 nan 8.210 nan 0.000 0.458 56 S N 2.224 117.923 115.700 -0.003 0.000 2.562 56 S HA 0.451 4.921 4.470 0.000 0.000 0.281 56 S C 0.999 175.594 174.600 -0.008 0.000 1.333 56 S CA 0.328 58.529 58.200 0.001 0.000 1.052 56 S CB 1.088 64.290 63.200 0.003 0.000 0.884 56 S HN 1.363 nan 8.310 nan 0.000 0.506 57 G N 1.707 110.507 108.800 -0.001 0.000 2.175 57 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 57 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 57 G C -0.069 174.825 174.900 -0.009 0.000 0.982 57 G CA 0.070 45.167 45.100 -0.005 0.000 0.641 57 G HN 0.701 nan 8.290 nan 0.000 0.527 58 I N 1.778 122.344 120.570 -0.007 0.000 2.339 58 I HA 0.330 4.500 4.170 0.000 0.000 0.290 58 I C -1.792 174.375 176.117 0.085 0.000 0.994 58 I CA -2.862 58.431 61.300 -0.012 0.000 1.191 58 I CB 0.875 38.829 38.000 -0.077 0.000 1.343 58 I HN -0.155 nan 8.210 nan 0.000 0.458 59 P HA -0.070 nan 4.420 nan 0.000 0.261 59 P C 0.964 178.390 177.300 0.211 0.000 1.158 59 P CA 0.389 63.613 63.100 0.206 0.000 0.758 59 P CB 0.396 32.280 31.700 0.306 0.000 0.763 60 S N 3.093 118.864 115.700 0.117 0.000 2.584 60 S HA -0.178 4.292 4.470 0.000 0.000 0.240 60 S C 1.698 176.338 174.600 0.068 0.000 0.975 60 S CA 0.503 58.754 58.200 0.086 0.000 0.949 60 S CB -0.474 62.755 63.200 0.049 0.000 0.761 60 S HN 0.452 nan 8.310 nan 0.000 0.536 61 R N -0.064 120.476 120.500 0.066 0.000 2.115 61 R HA 0.125 4.465 4.340 0.000 0.000 0.226 61 R C -0.475 175.742 176.300 -0.139 0.000 1.100 61 R CA 0.496 56.562 56.100 -0.058 0.000 0.980 61 R CB -0.100 30.134 30.300 -0.109 0.000 0.875 61 R HN 0.441 nan 8.270 nan 0.000 0.445 62 F N 1.166 121.125 119.950 0.015 0.000 2.445 62 F HA 0.111 4.638 4.527 0.000 0.000 0.359 62 F C 0.468 176.264 175.800 -0.006 0.000 1.101 62 F CA 0.152 58.160 58.000 0.013 0.000 1.177 62 F CB 1.340 40.361 39.000 0.033 0.000 1.110 62 F HN 0.008 nan 8.300 nan 0.000 0.522 63 S N 1.923 117.682 115.700 0.098 0.000 2.651 63 S HA 0.987 5.457 4.470 0.000 0.000 0.279 63 S C -0.594 174.008 174.600 0.003 0.000 1.148 63 S CA -0.728 57.504 58.200 0.053 0.000 0.837 63 S CB 1.967 65.173 63.200 0.010 0.000 1.138 63 S HN 0.894 nan 8.310 nan 0.000 0.478 64 G N -0.112 108.703 108.800 0.025 0.000 2.704 64 G HA2 0.718 4.678 3.960 0.000 0.000 0.293 64 G HA3 0.718 4.678 3.960 0.000 0.000 0.293 64 G C -0.954 174.001 174.900 0.091 0.000 1.421 64 G CA -0.205 44.908 45.100 0.022 0.000 0.870 64 G HN 1.636 nan 8.290 nan 0.000 0.492 65 S N -1.102 114.673 115.700 0.125 0.000 2.671 65 S HA 0.973 5.443 4.470 0.000 0.000 0.277 65 S C -0.002 174.691 174.600 0.155 0.000 1.165 65 S CA 0.142 58.413 58.200 0.118 0.000 0.822 65 S CB 1.610 64.841 63.200 0.052 0.000 1.150 65 S HN 2.777 nan 8.310 nan 0.000 0.479 66 G N -0.138 108.694 108.800 0.054 0.000 2.587 66 G HA2 0.453 4.413 3.960 0.000 0.000 0.686 66 G HA3 0.453 4.413 3.960 0.000 0.000 0.686 66 G C -0.586 174.172 174.900 -0.237 0.000 1.236 66 G CA -0.052 44.977 45.100 -0.120 0.000 0.820 66 G HN 2.418 nan 8.290 nan 0.000 0.645 67 S N -0.276 115.109 115.700 -0.525 0.000 2.560 67 S HA 0.930 5.400 4.470 0.000 0.000 0.283 67 S C 0.759 175.124 174.600 -0.392 0.000 1.141 67 S CA 0.776 58.749 58.200 -0.379 0.000 0.902 67 S CB 1.417 64.569 63.200 -0.081 0.000 1.104 67 S HN 3.144 nan 8.310 nan 0.000 0.454 68 G N 2.278 110.961 108.800 -0.195 0.000 4.240 68 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 68 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 68 G C 0.729 175.641 174.900 0.022 0.000 1.712 68 G CA 0.932 45.997 45.100 -0.059 0.000 1.374 68 G HN 2.106 nan 8.290 nan 0.000 0.631 69 T N -2.379 112.111 114.554 -0.108 0.000 2.992 69 T HA 0.371 4.721 4.350 0.000 0.000 0.255 69 T C -0.055 174.669 174.700 0.038 0.000 0.938 69 T CA 0.789 62.934 62.100 0.074 0.000 0.895 69 T CB 1.037 69.935 68.868 0.050 0.000 1.221 69 T HN 0.420 nan 8.240 nan 0.000 0.512 70 D N 1.360 121.602 120.400 -0.264 0.000 2.440 70 D HA 0.516 5.156 4.640 0.000 0.000 0.239 70 D C -1.457 174.635 176.300 -0.348 0.000 1.084 70 D CA -0.237 53.676 54.000 -0.145 0.000 0.843 70 D CB 1.225 41.978 40.800 -0.078 0.000 1.097 70 D HN 0.188 nan 8.370 nan 0.000 0.531 71 F N 0.356 120.393 119.950 0.145 0.000 2.522 71 F HA 0.423 4.950 4.527 0.000 0.000 0.324 71 F C 0.717 176.700 175.800 0.305 0.000 1.077 71 F CA -0.654 57.483 58.000 0.227 0.000 0.944 71 F CB 2.045 41.214 39.000 0.282 0.000 1.175 71 F HN -0.113 nan 8.300 nan 0.000 0.468 72 T N 3.321 118.120 114.554 0.409 0.000 2.881 72 T HA 0.455 4.805 4.350 0.000 0.000 0.291 72 T C -1.316 173.341 174.700 -0.071 0.000 0.990 72 T CA -0.434 61.784 62.100 0.198 0.000 0.976 72 T CB 1.456 70.370 68.868 0.077 0.000 0.970 72 T HN 0.436 nan 8.240 nan 0.000 0.438 73 L N 3.056 123.986 121.223 -0.489 0.000 2.276 73 L HA 0.769 5.109 4.340 0.000 0.000 0.286 73 L C -0.120 176.624 176.870 -0.210 0.000 1.061 73 L CA 0.278 54.619 54.840 -0.833 0.000 0.807 73 L CB 1.318 42.283 42.059 -1.823 0.000 1.177 73 L HN 0.611 nan 8.230 nan 0.000 0.429 74 S N 5.172 120.779 115.700 -0.154 0.000 2.526 74 S HA 0.710 5.180 4.470 0.000 0.000 0.293 74 S C -0.745 173.740 174.600 -0.192 0.000 1.092 74 S CA -0.640 57.475 58.200 -0.141 0.000 0.980 74 S CB 0.869 63.989 63.200 -0.132 0.000 1.048 74 S HN 0.538 nan 8.310 nan 0.000 0.483 75 I N 4.145 124.546 120.570 -0.281 0.000 2.362 75 I HA 0.351 4.521 4.170 0.000 0.000 0.289 75 I C 0.203 176.148 176.117 -0.287 0.000 0.994 75 I CA -0.411 60.640 61.300 -0.416 0.000 1.158 75 I CB 1.652 39.371 38.000 -0.469 0.000 1.315 75 I HN 0.616 nan 8.210 nan 0.000 0.451 76 N N 4.877 123.434 118.700 -0.239 0.000 2.918 76 N HA 0.155 4.895 4.740 0.000 0.000 0.247 76 N C -0.650 174.774 175.510 -0.143 0.000 1.117 76 N CA 0.140 53.094 53.050 -0.161 0.000 1.005 76 N CB 0.376 38.794 38.487 -0.115 0.000 1.297 76 N HN 0.653 nan 8.380 nan 0.000 0.513 77 S N 1.187 116.799 115.700 -0.146 0.000 3.787 77 S HA -0.124 4.346 4.470 0.000 0.000 0.779 77 S C -0.215 174.309 174.600 -0.125 0.000 0.453 77 S CA -0.561 57.569 58.200 -0.116 0.000 1.412 77 S CB -1.431 61.718 63.200 -0.085 0.000 0.793 77 S HN 0.183 nan 8.310 nan 0.000 1.065 78 V N 3.569 123.405 119.914 -0.130 0.000 3.681 78 V HA 0.658 4.778 4.120 0.000 0.000 0.298 78 V C 0.666 176.719 176.094 -0.068 0.000 1.097 78 V CA 0.918 63.151 62.300 -0.112 0.000 1.125 78 V CB 0.695 32.451 31.823 -0.111 0.000 1.140 78 V HN 1.130 nan 8.190 nan 0.000 0.476 79 E N -1.481 118.696 120.200 -0.038 0.000 3.097 79 E HA 0.227 4.577 4.350 0.000 0.000 0.325 79 E C 0.054 176.652 176.600 -0.003 0.000 1.093 79 E CA 0.065 56.449 56.400 -0.026 0.000 0.893 79 E CB 0.391 30.078 29.700 -0.022 0.000 1.209 79 E HN 0.271 nan 8.360 nan 0.000 0.462 80 S N 1.870 117.555 115.700 -0.025 0.000 2.615 80 S HA -0.480 3.990 4.470 0.000 0.000 0.330 80 S C 1.625 176.231 174.600 0.011 0.000 1.300 80 S CA 2.602 60.785 58.200 -0.027 0.000 1.166 80 S CB -0.930 62.242 63.200 -0.046 0.000 1.246 80 S HN 0.903 nan 8.310 nan 0.000 0.442 81 E N 1.327 121.545 120.200 0.029 0.000 2.333 81 E HA -0.217 4.133 4.350 0.000 0.000 0.200 81 E C 0.842 177.513 176.600 0.119 0.000 1.010 81 E CA 1.555 57.989 56.400 0.058 0.000 0.841 81 E CB -0.277 29.460 29.700 0.063 0.000 0.757 81 E HN 0.493 nan 8.360 nan 0.000 0.508 82 D N 0.697 121.185 120.400 0.146 0.000 2.355 82 D HA 0.074 4.714 4.640 0.000 0.000 0.218 82 D C 0.381 176.855 176.300 0.290 0.000 1.004 82 D CA 0.226 54.386 54.000 0.267 0.000 0.880 82 D CB 0.048 40.977 40.800 0.216 0.000 0.911 82 D HN 0.335 nan 8.370 nan 0.000 0.528 83 I N 1.509 122.179 120.570 0.167 0.000 2.578 83 I HA 0.192 4.362 4.170 0.000 0.000 0.286 83 I C 0.694 176.917 176.117 0.177 0.000 1.126 83 I CA 0.067 61.460 61.300 0.155 0.000 1.380 83 I CB 0.246 38.275 38.000 0.048 0.000 1.408 83 I HN -0.098 nan 8.210 nan 0.000 0.532 84 A N 6.011 128.998 122.820 0.278 0.000 2.552 84 A HA 0.466 4.786 4.320 0.000 0.000 0.308 84 A C -1.399 176.347 177.584 0.270 0.000 1.114 84 A CA -0.836 51.319 52.037 0.197 0.000 0.610 84 A CB 0.880 19.913 19.000 0.055 0.000 1.402 84 A HN 0.642 nan 8.150 nan 0.000 0.563 85 N N -0.670 118.110 118.700 0.133 0.000 2.405 85 N HA 0.633 5.373 4.740 0.000 0.000 0.299 85 N C -1.998 173.522 175.510 0.016 0.000 1.075 85 N CA -0.110 53.021 53.050 0.135 0.000 0.884 85 N CB 1.257 39.855 38.487 0.184 0.000 1.194 85 N HN 0.464 nan 8.380 nan 0.000 0.491 86 Y N 1.552 121.762 120.300 -0.150 0.000 2.376 86 Y HA 0.413 4.963 4.550 0.000 0.000 0.340 86 Y C -0.964 174.880 175.900 -0.094 0.000 0.965 86 Y CA -0.574 57.491 58.100 -0.058 0.000 1.078 86 Y CB 0.923 39.127 38.460 -0.427 0.000 1.193 86 Y HN 0.429 nan 8.280 nan 0.000 0.452 87 Y N 1.190 121.601 120.300 0.185 0.000 2.499 87 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 87 Y C -0.057 175.810 175.900 -0.056 0.000 0.987 87 Y CA -1.774 56.380 58.100 0.089 0.000 1.044 87 Y CB 1.430 39.911 38.460 0.034 0.000 1.245 87 Y HN 0.707 nan 8.280 nan 0.000 0.461 88 c N 1.098 119.603 118.600 -0.159 0.000 2.470 88 c HA 0.875 5.445 4.570 0.000 0.000 0.341 88 c C -0.778 173.190 174.090 -0.204 0.000 1.190 88 c CA -0.722 55.222 56.329 -0.643 0.000 1.904 88 c CB 1.604 43.447 42.510 -1.112 0.000 2.354 88 c HN 0.862 nan 8.230 nan 0.000 0.509 89 Q N 1.700 121.307 119.800 -0.321 0.000 2.281 89 Q HA 0.411 4.751 4.340 0.000 0.000 0.263 89 Q C -1.654 174.033 176.000 -0.522 0.000 0.989 89 Q CA 0.021 55.620 55.803 -0.341 0.000 0.852 89 Q CB 2.280 30.870 28.738 -0.247 0.000 1.337 89 Q HN 1.008 nan 8.270 nan 0.000 0.418 90 Q N 1.028 120.516 119.800 -0.520 0.000 2.235 90 Q HA 0.618 4.958 4.340 0.000 0.000 0.256 90 Q C -0.455 175.217 176.000 -0.547 0.000 0.951 90 Q CA -0.418 55.060 55.803 -0.543 0.000 0.890 90 Q CB 1.826 30.328 28.738 -0.393 0.000 1.279 90 Q HN 0.507 nan 8.270 nan 0.000 0.444 91 S N 0.309 115.676 115.700 -0.556 0.000 2.835 91 S HA 0.204 4.674 4.470 0.000 0.000 0.248 91 S C 0.013 174.557 174.600 -0.093 0.000 1.070 91 S CA -0.288 57.572 58.200 -0.568 0.000 1.090 91 S CB -0.408 62.206 63.200 -0.977 0.000 0.978 91 S HN 0.724 nan 8.310 nan 0.000 0.510 92 N N 1.989 120.654 118.700 -0.058 0.000 2.336 92 N HA 0.152 4.892 4.740 0.000 0.000 0.177 92 N C 0.472 176.045 175.510 0.105 0.000 1.018 92 N CA 0.551 53.620 53.050 0.032 0.000 0.878 92 N CB 0.277 38.767 38.487 0.005 0.000 0.997 92 N HN 0.399 nan 8.380 nan 0.000 0.433 93 R N -0.814 119.754 120.500 0.113 0.000 2.673 93 R HA 0.166 4.506 4.340 0.000 0.000 0.281 93 R C -1.758 174.650 176.300 0.179 0.000 0.991 93 R CA -0.864 55.325 56.100 0.149 0.000 0.896 93 R CB 1.165 31.520 30.300 0.093 0.000 1.201 93 R HN 0.150 nan 8.270 nan 0.000 0.457 94 W N 6.042 127.374 121.300 0.055 0.000 2.216 94 W HA 0.231 4.891 4.660 0.000 0.000 0.326 94 W C -1.841 174.665 176.519 -0.021 0.000 1.319 94 W CA -0.684 56.648 57.345 -0.022 0.000 1.213 94 W CB 0.678 30.093 29.460 -0.075 0.000 1.171 94 W HN 0.357 nan 8.180 nan 0.000 0.557 95 P HA 0.296 nan 4.420 nan 0.000 0.285 95 P C -0.772 176.150 177.300 -0.629 0.000 1.269 95 P CA -0.450 61.629 63.100 -1.701 0.000 0.844 95 P CB 0.994 31.403 31.700 -2.153 0.000 1.094 96 F N 0.595 120.176 119.950 -0.615 0.000 2.586 96 F HA 0.135 4.662 4.527 0.000 0.000 0.344 96 F C 1.526 177.026 175.800 -0.500 0.000 1.188 96 F CA 0.355 58.075 58.000 -0.467 0.000 1.359 96 F CB 0.507 39.245 39.000 -0.436 0.000 1.129 96 F HN 0.361 nan 8.300 nan 0.000 0.609 97 T N -0.894 113.469 114.554 -0.319 0.000 2.864 97 T HA 0.642 4.992 4.350 0.000 0.000 0.299 97 T C -1.143 173.271 174.700 -0.476 0.000 1.166 97 T CA -0.901 61.004 62.100 -0.325 0.000 1.007 97 T CB 1.950 70.709 68.868 -0.182 0.000 1.219 97 T HN 0.252 nan 8.240 nan 0.000 0.506 98 F N 0.021 119.920 119.950 -0.086 0.000 2.561 98 F HA 0.731 5.258 4.527 0.000 0.000 0.321 98 F C 1.065 176.847 175.800 -0.030 0.000 1.065 98 F CA -0.583 57.375 58.000 -0.071 0.000 0.934 98 F CB 1.966 40.926 39.000 -0.067 0.000 1.215 98 F HN 1.042 nan 8.300 nan 0.000 0.471 99 G N -0.082 108.852 108.800 0.222 0.000 2.503 99 G HA2 0.339 4.299 3.960 0.000 0.000 0.257 99 G HA3 0.339 4.299 3.960 0.000 0.000 0.257 99 G C 0.728 175.720 174.900 0.153 0.000 1.214 99 G CA -0.007 45.158 45.100 0.110 0.000 0.839 99 G HN 0.795 nan 8.290 nan 0.000 0.559 100 S N 0.330 116.073 115.700 0.071 0.000 2.465 100 S HA 0.248 4.718 4.470 0.000 0.000 0.241 100 S C 1.368 175.932 174.600 -0.059 0.000 1.000 100 S CA 0.751 58.980 58.200 0.049 0.000 0.964 100 S CB -0.715 62.502 63.200 0.029 0.000 0.763 100 S HN 2.468 nan 8.310 nan 0.000 0.512 101 G N -0.875 107.804 108.800 -0.201 0.000 2.719 101 G HA2 0.079 4.039 3.960 0.000 0.000 0.686 101 G HA3 0.079 4.039 3.960 0.000 0.000 0.686 101 G C -0.640 174.104 174.900 -0.261 0.000 1.201 101 G CA -0.495 44.241 45.100 -0.606 0.000 0.768 101 G HN 0.596 nan 8.290 nan 0.000 0.629 102 T N 1.725 116.164 114.554 -0.191 0.000 2.937 102 T HA 0.525 4.875 4.350 0.000 0.000 0.297 102 T C -0.075 174.700 174.700 0.124 0.000 0.991 102 T CA -0.622 61.502 62.100 0.039 0.000 0.990 102 T CB 1.680 70.665 68.868 0.195 0.000 0.991 102 T HN 0.756 nan 8.240 nan 0.000 0.440 103 K N 3.361 123.837 120.400 0.126 0.000 2.276 103 K HA 0.491 4.811 4.320 0.000 0.000 0.285 103 K C -0.557 176.169 176.600 0.210 0.000 1.062 103 K CA -0.926 55.465 56.287 0.172 0.000 0.918 103 K CB 0.225 32.793 32.500 0.114 0.000 1.055 103 K HN 0.379 nan 8.250 nan 0.000 0.477 104 L N 3.207 124.595 121.223 0.276 0.000 2.371 104 L HA 0.429 4.769 4.340 0.000 0.000 0.272 104 L C -0.697 176.257 176.870 0.140 0.000 1.124 104 L CA 0.491 55.458 54.840 0.211 0.000 0.816 104 L CB 0.755 42.966 42.059 0.254 0.000 1.129 104 L HN 0.845 nan 8.230 nan 0.000 0.448 105 E N 4.632 124.882 120.200 0.085 0.000 2.294 105 E HA 0.380 4.730 4.350 0.000 0.000 0.272 105 E C -1.497 175.138 176.600 0.058 0.000 0.896 105 E CA -0.445 56.010 56.400 0.091 0.000 0.802 105 E CB 1.011 30.781 29.700 0.118 0.000 1.267 105 E HN 0.641 nan 8.360 nan 0.000 0.406 106 I N 3.785 124.376 120.570 0.035 0.000 2.365 106 I HA 0.283 4.453 4.170 0.000 0.000 0.291 106 I C 0.041 176.158 176.117 0.000 0.000 1.004 106 I CA -0.599 60.694 61.300 -0.011 0.000 1.311 106 I CB 1.209 39.172 38.000 -0.062 0.000 1.401 106 I HN 0.256 nan 8.210 nan 0.000 0.491 107 K N 7.376 127.785 120.400 0.015 0.000 2.299 107 K HA 0.373 4.693 4.320 0.000 0.000 0.268 107 K C -0.312 176.255 176.600 -0.055 0.000 1.075 107 K CA -0.638 55.701 56.287 0.088 0.000 0.936 107 K CB 1.125 33.720 32.500 0.158 0.000 1.228 107 K HN 0.612 nan 8.250 nan 0.000 0.454 108 R N 0.914 121.207 120.500 -0.345 0.000 2.602 108 R HA 0.667 5.007 4.340 0.000 0.000 0.237 108 R C -0.187 176.077 176.300 -0.060 0.000 1.219 108 R CA -0.909 55.023 56.100 -0.280 0.000 1.121 108 R CB 0.378 30.412 30.300 -0.444 0.000 1.408 108 R HN 0.350 nan 8.270 nan 0.000 0.559 109 A N 0.696 123.510 122.820 -0.009 0.000 2.386 109 A HA 0.137 4.457 4.320 0.000 0.000 0.248 109 A C -0.311 177.413 177.584 0.234 0.000 1.082 109 A CA -0.499 51.602 52.037 0.106 0.000 0.789 109 A CB -0.062 18.971 19.000 0.056 0.000 1.025 109 A HN 0.772 nan 8.150 nan 0.000 0.490 110 D N -0.166 120.393 120.400 0.265 0.000 2.370 110 D HA 0.370 5.010 4.640 0.000 0.000 0.235 110 D C 0.090 176.531 176.300 0.234 0.000 1.228 110 D CA 1.714 55.900 54.000 0.310 0.000 0.884 110 D CB 0.605 41.528 40.800 0.205 0.000 1.201 110 D HN 0.800 nan 8.370 nan 0.000 0.456 111 A N 0.087 123.036 122.820 0.215 0.000 2.512 111 A HA 0.555 4.875 4.320 0.000 0.000 0.294 111 A C -0.765 176.794 177.584 -0.043 0.000 1.054 111 A CA -0.572 51.533 52.037 0.114 0.000 0.756 111 A CB 1.269 20.368 19.000 0.164 0.000 1.293 111 A HN 0.552 nan 8.150 nan 0.000 0.395 112 A N 4.040 126.813 122.820 -0.078 0.000 2.340 112 A HA 0.807 5.127 4.320 0.000 0.000 0.268 112 A C -2.122 175.429 177.584 -0.055 0.000 1.100 112 A CA -1.409 50.518 52.037 -0.184 0.000 0.803 112 A CB -0.186 18.765 19.000 -0.081 0.000 1.043 112 A HN 0.616 nan 8.150 nan 0.000 0.488 113 P HA 0.143 nan 4.420 nan 0.000 0.272 113 P C -0.419 176.931 177.300 0.083 0.000 1.230 113 P CA 0.096 63.260 63.100 0.107 0.000 0.788 113 P CB 0.590 32.293 31.700 0.005 0.000 0.949 114 T N 1.759 116.393 114.554 0.133 0.000 3.029 114 T HA 0.269 4.619 4.350 0.000 0.000 0.346 114 T C 0.171 174.949 174.700 0.130 0.000 1.211 114 T CA -0.342 61.824 62.100 0.109 0.000 1.009 114 T CB -0.323 68.614 68.868 0.116 0.000 1.084 114 T HN 0.081 nan 8.240 nan 0.000 0.536 115 V N 2.973 122.937 119.914 0.084 0.000 2.686 115 V HA 0.500 4.620 4.120 0.000 0.000 0.295 115 V C 0.510 176.646 176.094 0.069 0.000 1.055 115 V CA -0.388 61.959 62.300 0.078 0.000 1.050 115 V CB 1.331 33.164 31.823 0.017 0.000 0.984 115 V HN 0.775 nan 8.190 nan 0.000 0.482 116 S N 3.721 119.475 115.700 0.090 0.000 2.668 116 S HA 0.546 5.016 4.470 0.000 0.000 0.277 116 S C -0.778 173.718 174.600 -0.173 0.000 1.170 116 S CA -0.364 57.809 58.200 -0.045 0.000 0.994 116 S CB 1.562 64.868 63.200 0.176 0.000 1.051 116 S HN 0.660 nan 8.310 nan 0.000 0.484 117 I N 2.962 123.294 120.570 -0.397 0.000 2.428 117 I HA 0.727 4.897 4.170 0.000 0.000 0.296 117 I C -1.740 173.901 176.117 -0.794 0.000 0.985 117 I CA -0.547 60.585 61.300 -0.280 0.000 1.260 117 I CB 0.479 38.474 38.000 -0.008 0.000 1.389 117 I HN 0.518 nan 8.210 nan 0.000 0.484 118 F N 6.907 126.718 119.950 -0.231 0.000 2.579 118 F HA 0.510 5.037 4.527 0.000 0.000 0.325 118 F C -2.347 173.139 175.800 -0.523 0.000 1.162 118 F CA -1.914 55.864 58.000 -0.370 0.000 0.946 118 F CB 1.388 40.174 39.000 -0.357 0.000 1.211 118 F HN 0.308 nan 8.300 nan 0.000 0.447 119 P HA 0.120 nan 4.420 nan 0.000 0.271 119 P C -2.314 174.742 177.300 -0.405 0.000 1.216 119 P CA -0.825 61.721 63.100 -0.924 0.000 0.776 119 P CB 0.023 31.138 31.700 -0.975 0.000 0.881 120 P HA -0.058 nan 4.420 nan 0.000 0.269 120 P C -0.237 176.935 177.300 -0.213 0.000 1.205 120 P CA 0.289 63.183 63.100 -0.343 0.000 0.780 120 P CB 0.279 31.642 31.700 -0.563 0.000 0.858 121 S N 0.054 115.660 115.700 -0.155 0.000 2.586 121 S HA 0.193 4.663 4.470 0.000 0.000 0.274 121 S C 1.461 176.022 174.600 -0.065 0.000 1.281 121 S CA -0.011 58.133 58.200 -0.094 0.000 1.035 121 S CB 0.587 63.740 63.200 -0.079 0.000 0.962 121 S HN 0.472 nan 8.310 nan 0.000 0.512 122 S N 2.846 118.527 115.700 -0.031 0.000 2.351 122 S HA -0.222 4.248 4.470 0.000 0.000 0.220 122 S C 1.430 176.022 174.600 -0.013 0.000 1.035 122 S CA 1.506 59.702 58.200 -0.006 0.000 1.031 122 S CB -1.154 62.050 63.200 0.007 0.000 0.928 122 S HN 0.854 nan 8.310 nan 0.000 0.433 123 E N 1.512 121.701 120.200 -0.018 0.000 2.187 123 E HA -0.236 4.114 4.350 0.000 0.000 0.199 123 E C 2.173 178.759 176.600 -0.024 0.000 1.004 123 E CA 1.577 57.966 56.400 -0.018 0.000 0.813 123 E CB -0.348 29.340 29.700 -0.021 0.000 0.736 123 E HN 0.816 nan 8.360 nan 0.000 0.468 124 Q N 0.319 120.096 119.800 -0.038 0.000 2.033 124 Q HA -0.093 4.248 4.340 0.000 0.000 0.196 124 Q C 2.144 178.121 176.000 -0.038 0.000 0.970 124 Q CA 0.834 56.608 55.803 -0.048 0.000 0.828 124 Q CB -0.083 28.608 28.738 -0.078 0.000 0.895 124 Q HN 0.312 nan 8.270 nan 0.000 0.440 125 L N 0.636 121.838 121.223 -0.036 0.000 2.043 125 L HA -0.205 4.135 4.340 0.000 0.000 0.212 125 L C 2.245 179.121 176.870 0.010 0.000 1.075 125 L CA 1.593 56.430 54.840 -0.005 0.000 0.752 125 L CB -0.674 41.404 42.059 0.031 0.000 0.891 125 L HN 0.273 nan 8.230 nan 0.000 0.432 126 T N -0.701 113.856 114.554 0.005 0.000 3.093 126 T HA -0.090 4.260 4.350 0.000 0.000 0.270 126 T C 0.961 175.663 174.700 0.004 0.000 1.170 126 T CA 1.220 63.325 62.100 0.007 0.000 1.072 126 T CB -0.383 68.487 68.868 0.003 0.000 0.863 126 T HN 0.503 nan 8.240 nan 0.000 0.562 127 S N -0.531 115.170 115.700 0.000 0.000 2.694 127 S HA 0.498 4.968 4.470 0.000 0.000 0.232 127 S C 0.978 175.579 174.600 0.001 0.000 1.017 127 S CA -0.340 57.859 58.200 -0.001 0.000 1.139 127 S CB 0.331 63.527 63.200 -0.007 0.000 1.247 127 S HN 0.456 nan 8.310 nan 0.000 0.452 128 G N 0.276 109.082 108.800 0.010 0.000 2.379 128 G HA2 0.038 3.998 3.960 0.000 0.000 0.297 128 G HA3 0.038 3.998 3.960 0.000 0.000 0.297 128 G C 0.369 175.273 174.900 0.006 0.000 1.004 128 G CA 0.061 45.170 45.100 0.016 0.000 0.921 128 G HN 1.356 nan 8.290 nan 0.000 0.511 129 G N -1.606 107.188 108.800 -0.011 0.000 2.620 129 G HA2 0.929 4.889 3.960 0.000 0.000 0.301 129 G HA3 0.929 4.889 3.960 0.000 0.000 0.301 129 G C -0.639 174.203 174.900 -0.096 0.000 1.347 129 G CA -0.071 45.004 45.100 -0.042 0.000 0.971 129 G HN 1.680 nan 8.290 nan 0.000 0.488 130 A N 0.918 123.646 122.820 -0.155 0.000 2.442 130 A HA 0.766 5.086 4.320 0.000 0.000 0.284 130 A C -0.476 176.916 177.584 -0.320 0.000 1.058 130 A CA -0.513 51.319 52.037 -0.342 0.000 0.738 130 A CB 1.397 20.082 19.000 -0.524 0.000 1.242 130 A HN 0.897 nan 8.150 nan 0.000 0.421 131 S N 1.157 116.674 115.700 -0.306 0.000 2.552 131 S HA 0.514 4.984 4.470 0.000 0.000 0.314 131 S C -0.381 174.068 174.600 -0.252 0.000 1.099 131 S CA -0.518 57.545 58.200 -0.229 0.000 1.070 131 S CB 1.531 64.648 63.200 -0.138 0.000 0.998 131 S HN 0.712 nan 8.310 nan 0.000 0.474 132 V N 3.943 123.710 119.914 -0.246 0.000 2.320 132 V HA 0.281 4.401 4.120 0.000 0.000 0.265 132 V C 0.096 176.226 176.094 0.060 0.000 1.048 132 V CA -0.659 61.538 62.300 -0.171 0.000 0.865 132 V CB 0.639 32.289 31.823 -0.288 0.000 1.043 132 V HN 0.663 nan 8.190 nan 0.000 0.474 133 V N 4.214 124.158 119.914 0.050 0.000 2.583 133 V HA 0.306 4.426 4.120 0.000 0.000 0.287 133 V C 0.203 176.409 176.094 0.186 0.000 1.051 133 V CA -0.130 62.215 62.300 0.074 0.000 1.010 133 V CB 1.449 33.146 31.823 -0.210 0.000 0.988 133 V HN 0.988 nan 8.190 nan 0.000 0.478 134 c N 6.987 125.714 118.600 0.212 0.000 2.481 134 c HA 0.686 5.256 4.570 0.000 0.000 0.324 134 c C -1.085 173.205 174.090 0.333 0.000 1.170 134 c CA -0.700 55.744 56.329 0.191 0.000 1.361 134 c CB 0.486 43.035 42.510 0.065 0.000 1.977 134 c HN 0.666 nan 8.230 nan 0.000 0.459 135 F N 6.580 126.635 119.950 0.176 0.000 2.426 135 F HA 0.551 5.078 4.527 0.000 0.000 0.348 135 F C -0.077 175.780 175.800 0.095 0.000 1.124 135 F CA -1.402 56.671 58.000 0.121 0.000 1.008 135 F CB 1.575 40.673 39.000 0.164 0.000 1.139 135 F HN 0.262 nan 8.300 nan 0.000 0.452 136 L N 4.812 126.191 121.223 0.259 0.000 2.321 136 L HA 0.342 4.682 4.340 0.000 0.000 0.272 136 L C -0.192 176.913 176.870 0.392 0.000 1.050 136 L CA -0.063 54.909 54.840 0.219 0.000 0.893 136 L CB -0.062 42.030 42.059 0.055 0.000 1.272 136 L HN 0.578 nan 8.230 nan 0.000 0.435 137 N N 3.133 122.020 118.700 0.312 0.000 2.430 137 N HA 0.323 5.063 4.740 0.000 0.000 0.298 137 N C 0.106 175.745 175.510 0.215 0.000 1.130 137 N CA -0.802 52.382 53.050 0.224 0.000 0.894 137 N CB 1.089 39.649 38.487 0.122 0.000 1.209 137 N HN 0.376 nan 8.380 nan 0.000 0.503 138 N N 0.669 119.406 118.700 0.062 0.000 2.721 138 N HA -0.191 4.549 4.740 0.000 0.000 0.249 138 N C -1.082 174.486 175.510 0.097 0.000 1.072 138 N CA 0.838 53.901 53.050 0.022 0.000 0.710 138 N CB -1.164 37.346 38.487 0.038 0.000 0.993 138 N HN 0.403 nan 8.380 nan 0.000 0.547 139 F N -0.709 119.325 119.950 0.140 0.000 2.440 139 F HA 0.766 5.293 4.527 0.000 0.000 0.328 139 F C -0.213 175.790 175.800 0.339 0.000 1.070 139 F CA -1.212 56.853 58.000 0.109 0.000 1.011 139 F CB 0.961 39.969 39.000 0.014 0.000 1.226 139 F HN 0.034 nan 8.300 nan 0.000 0.491 140 Y N 2.029 122.560 120.300 0.385 0.000 2.409 140 Y HA 0.369 4.919 4.550 0.000 0.000 0.321 140 Y C -2.933 173.218 175.900 0.417 0.000 1.209 140 Y CA -2.257 56.069 58.100 0.377 0.000 1.086 140 Y CB 1.937 40.531 38.460 0.224 0.000 1.320 140 Y HN 0.583 nan 8.280 nan 0.000 0.440 141 P HA -0.021 nan 4.420 nan 0.000 0.270 141 P C -0.376 176.842 177.300 -0.137 0.000 1.227 141 P CA 0.177 62.837 63.100 -0.732 0.000 0.788 141 P CB 0.829 32.221 31.700 -0.513 0.000 0.926 142 K N -0.242 119.893 120.400 -0.441 0.000 2.504 142 K HA 0.022 4.342 4.320 0.000 0.000 0.195 142 K C 0.026 176.704 176.600 0.130 0.000 1.036 142 K CA 0.434 56.597 56.287 -0.207 0.000 0.984 142 K CB -0.254 31.563 32.500 -1.139 0.000 0.788 142 K HN 0.250 nan 8.250 nan 0.000 0.488 143 D N 1.841 122.177 120.400 -0.105 0.000 2.371 143 D HA 0.193 4.833 4.640 0.000 0.000 0.256 143 D C -0.578 175.597 176.300 -0.209 0.000 1.193 143 D CA 0.458 54.371 54.000 -0.145 0.000 0.881 143 D CB 0.926 41.594 40.800 -0.220 0.000 1.143 143 D HN 0.265 nan 8.370 nan 0.000 0.473 144 I N 2.356 122.861 120.570 -0.109 0.000 2.753 144 I HA 0.121 4.291 4.170 0.000 0.000 0.291 144 I C -1.613 174.463 176.117 -0.067 0.000 1.425 144 I CA -0.645 60.530 61.300 -0.207 0.000 1.039 144 I CB 1.954 39.633 38.000 -0.535 0.000 1.349 144 I HN 0.099 nan 8.210 nan 0.000 0.430 145 N N 5.235 123.884 118.700 -0.084 0.000 2.362 145 N HA 0.518 5.258 4.740 0.000 0.000 0.298 145 N C -1.395 174.063 175.510 -0.087 0.000 1.048 145 N CA -0.266 52.761 53.050 -0.037 0.000 0.858 145 N CB 3.016 41.486 38.487 -0.030 0.000 1.218 145 N HN 0.312 nan 8.380 nan 0.000 0.488 146 V N 1.847 121.703 119.914 -0.097 0.000 2.667 146 V HA 0.475 4.595 4.120 0.000 0.000 0.308 146 V C -0.538 175.441 176.094 -0.193 0.000 1.048 146 V CA -0.582 61.599 62.300 -0.199 0.000 0.928 146 V CB 1.762 33.411 31.823 -0.291 0.000 1.004 146 V HN 0.633 nan 8.190 nan 0.000 0.444 147 K N 5.126 125.379 120.400 -0.244 0.000 2.443 147 K HA 0.419 4.739 4.320 0.000 0.000 0.252 147 K C -1.796 174.722 176.600 -0.136 0.000 0.933 147 K CA -0.578 55.628 56.287 -0.135 0.000 0.792 147 K CB 1.424 33.893 32.500 -0.052 0.000 1.185 147 K HN 0.722 nan 8.250 nan 0.000 0.425 148 W N 3.746 125.064 121.300 0.031 0.000 2.433 148 W HA 0.414 5.074 4.660 0.000 0.000 0.315 148 W C -0.304 176.224 176.519 0.015 0.000 1.087 148 W CA -0.885 56.483 57.345 0.039 0.000 1.205 148 W CB 1.737 31.227 29.460 0.050 0.000 1.288 148 W HN 0.253 nan 8.180 nan 0.000 0.504 149 K N 4.646 125.277 120.400 0.385 0.000 2.541 149 K HA 0.466 4.786 4.320 0.000 0.000 0.250 149 K C -1.023 175.598 176.600 0.035 0.000 0.950 149 K CA -0.666 55.710 56.287 0.148 0.000 0.805 149 K CB 1.941 34.500 32.500 0.099 0.000 1.166 149 K HN 0.367 nan 8.250 nan 0.000 0.430 150 I N 3.107 123.602 120.570 -0.124 0.000 2.355 150 I HA 0.128 4.298 4.170 0.000 0.000 0.288 150 I C -0.373 175.568 176.117 -0.293 0.000 0.999 150 I CA -0.413 60.657 61.300 -0.382 0.000 1.163 150 I CB 1.390 39.030 38.000 -0.601 0.000 1.316 150 I HN 0.696 nan 8.210 nan 0.000 0.454 151 D N 5.585 125.817 120.400 -0.281 0.000 2.723 151 D HA -0.192 4.448 4.640 0.000 0.000 0.236 151 D C 1.102 177.353 176.300 -0.082 0.000 1.138 151 D CA 1.511 55.423 54.000 -0.146 0.000 0.676 151 D CB -0.854 39.916 40.800 -0.051 0.000 1.069 151 D HN 1.156 nan 8.370 nan 0.000 0.430 152 G N -1.611 107.147 108.800 -0.070 0.000 2.225 152 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 152 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 152 G C 0.405 175.293 174.900 -0.021 0.000 0.988 152 G CA 0.524 45.604 45.100 -0.034 0.000 0.625 152 G HN 0.574 nan 8.290 nan 0.000 0.527 153 S N 0.167 115.846 115.700 -0.034 0.000 2.537 153 S HA 0.568 5.038 4.470 0.000 0.000 0.301 153 S C 0.037 174.634 174.600 -0.006 0.000 1.092 153 S CA -0.478 57.711 58.200 -0.018 0.000 1.048 153 S CB 2.296 65.484 63.200 -0.021 0.000 1.053 153 S HN 0.523 nan 8.310 nan 0.000 0.501 154 E N 0.794 121.006 120.200 0.021 0.000 2.422 154 E HA 0.206 4.556 4.350 0.000 0.000 0.260 154 E C -0.186 176.444 176.600 0.050 0.000 1.108 154 E CA 0.013 56.446 56.400 0.055 0.000 0.943 154 E CB 0.494 30.226 29.700 0.053 0.000 0.961 154 E HN 0.323 nan 8.360 nan 0.000 0.443 155 R N 0.850 121.414 120.500 0.107 0.000 2.698 155 R HA 0.207 4.547 4.340 0.000 0.000 0.275 155 R C -0.611 175.775 176.300 0.143 0.000 1.001 155 R CA -0.103 56.048 56.100 0.084 0.000 0.896 155 R CB 1.266 31.585 30.300 0.032 0.000 1.218 155 R HN 0.667 nan 8.270 nan 0.000 0.462 156 Q N 0.598 120.458 119.800 0.099 0.000 2.330 156 Q HA 0.288 4.628 4.340 0.000 0.000 0.254 156 Q C -0.497 175.559 176.000 0.094 0.000 0.777 156 Q CA -0.327 55.547 55.803 0.118 0.000 0.972 156 Q CB 0.617 29.408 28.738 0.088 0.000 1.236 156 Q HN 0.484 nan 8.270 nan 0.000 0.508 157 N N 1.201 119.934 118.700 0.055 0.000 2.492 157 N HA 0.307 5.047 4.740 0.000 0.000 0.262 157 N C 0.339 175.865 175.510 0.027 0.000 1.202 157 N CA 1.264 54.338 53.050 0.040 0.000 0.926 157 N CB 0.752 39.254 38.487 0.025 0.000 1.078 157 N HN 0.365 nan 8.380 nan 0.000 0.454 158 G N 0.332 109.153 108.800 0.035 0.000 2.298 158 G HA2 -0.195 3.765 3.960 0.000 0.000 0.287 158 G HA3 -0.195 3.765 3.960 0.000 0.000 0.287 158 G C -0.676 174.247 174.900 0.039 0.000 1.075 158 G CA -0.088 45.025 45.100 0.022 0.000 0.960 158 G HN 0.455 nan 8.290 nan 0.000 0.502 159 V N 0.948 120.921 119.914 0.099 0.000 2.340 159 V HA 0.551 4.671 4.120 0.000 0.000 0.277 159 V C -0.049 176.140 176.094 0.159 0.000 1.017 159 V CA -0.705 61.707 62.300 0.187 0.000 0.820 159 V CB 1.257 33.258 31.823 0.297 0.000 1.028 159 V HN 0.368 nan 8.190 nan 0.000 0.436 160 L N 4.962 126.263 121.223 0.131 0.000 2.313 160 L HA 0.619 4.959 4.340 0.000 0.000 0.283 160 L C 0.239 177.131 176.870 0.035 0.000 1.013 160 L CA -0.086 54.809 54.840 0.092 0.000 0.816 160 L CB 1.258 43.362 42.059 0.076 0.000 1.236 160 L HN 0.414 nan 8.230 nan 0.000 0.419 161 N N 0.989 119.657 118.700 -0.052 0.000 2.477 161 N HA 0.605 5.345 4.740 0.000 0.000 0.284 161 N C -0.859 174.390 175.510 -0.435 0.000 1.182 161 N CA -0.487 52.345 53.050 -0.364 0.000 0.949 161 N CB 2.093 40.139 38.487 -0.734 0.000 1.204 161 N HN 0.505 nan 8.380 nan 0.000 0.526 162 S N 0.205 115.528 115.700 -0.627 0.000 2.649 162 S HA 0.447 4.917 4.470 0.000 0.000 0.274 162 S C -1.498 172.915 174.600 -0.311 0.000 1.176 162 S CA -0.791 57.254 58.200 -0.259 0.000 0.988 162 S CB 0.469 63.627 63.200 -0.070 0.000 1.071 162 S HN 0.420 nan 8.310 nan 0.000 0.478 163 W N 2.345 123.696 121.300 0.085 0.000 2.485 163 W HA 0.546 5.206 4.660 0.000 0.000 0.364 163 W C 0.434 177.005 176.519 0.086 0.000 1.171 163 W CA -0.762 56.653 57.345 0.116 0.000 1.304 163 W CB 1.543 31.085 29.460 0.136 0.000 1.335 163 W HN 0.713 nan 8.180 nan 0.000 0.643 164 T N -1.580 113.163 114.554 0.316 0.000 2.907 164 T HA 0.228 4.578 4.350 0.000 0.000 0.292 164 T C -0.494 174.320 174.700 0.190 0.000 1.043 164 T CA -0.780 61.423 62.100 0.171 0.000 1.003 164 T CB 2.262 71.158 68.868 0.047 0.000 1.084 164 T HN 0.111 nan 8.240 nan 0.000 0.483 165 D N 1.446 121.908 120.400 0.103 0.000 2.382 165 D HA 0.059 4.699 4.640 0.000 0.000 0.240 165 D C 0.461 176.673 176.300 -0.146 0.000 1.146 165 D CA 0.155 54.195 54.000 0.067 0.000 0.897 165 D CB 0.680 41.506 40.800 0.044 0.000 1.197 165 D HN 0.692 nan 8.370 nan 0.000 0.432 166 Q N 1.659 121.230 119.800 -0.381 0.000 2.478 166 Q HA -0.150 4.190 4.340 0.000 0.000 0.323 166 Q C -0.508 175.251 176.000 -0.402 0.000 1.087 166 Q CA 0.240 55.526 55.803 -0.863 0.000 1.056 166 Q CB 0.235 28.606 28.738 -0.610 0.000 1.018 166 Q HN 0.307 nan 8.270 nan 0.000 0.387 167 D N 1.561 121.735 120.400 -0.376 0.000 2.472 167 D HA -0.065 4.575 4.640 0.000 0.000 0.237 167 D C 0.336 176.543 176.300 -0.155 0.000 1.141 167 D CA 0.525 54.403 54.000 -0.204 0.000 0.875 167 D CB 0.769 41.464 40.800 -0.174 0.000 1.192 167 D HN 0.514 nan 8.370 nan 0.000 0.450 168 S N 2.278 117.923 115.700 -0.092 0.000 2.685 168 S HA 0.145 4.615 4.470 0.000 0.000 0.240 168 S C 0.718 175.291 174.600 -0.045 0.000 0.967 168 S CA -0.209 57.959 58.200 -0.053 0.000 1.009 168 S CB 0.017 63.207 63.200 -0.017 0.000 0.776 168 S HN 0.502 nan 8.310 nan 0.000 0.467 169 K N 0.775 121.137 120.400 -0.064 0.000 2.424 169 K HA 0.124 4.444 4.320 0.000 0.000 0.198 169 K C 0.042 176.606 176.600 -0.061 0.000 1.190 169 K CA 0.745 57.002 56.287 -0.050 0.000 0.935 169 K CB 0.404 32.876 32.500 -0.046 0.000 1.087 169 K HN 0.495 nan 8.250 nan 0.000 0.524 170 D N -0.954 119.393 120.400 -0.088 0.000 2.567 170 D HA 0.041 4.682 4.640 0.000 0.000 0.268 170 D C -0.396 175.811 176.300 -0.155 0.000 1.448 170 D CA -0.117 53.824 54.000 -0.099 0.000 0.811 170 D CB 0.306 41.059 40.800 -0.078 0.000 1.192 170 D HN -0.122 nan 8.370 nan 0.000 0.488 171 S N -0.283 115.310 115.700 -0.179 0.000 3.587 171 S HA -0.160 4.310 4.470 0.000 0.000 0.337 171 S C 0.479 174.889 174.600 -0.316 0.000 1.119 171 S CA 1.231 59.281 58.200 -0.250 0.000 0.976 171 S CB -2.552 60.496 63.200 -0.254 0.000 0.922 171 S HN 0.863 nan 8.310 nan 0.000 0.503 172 T N -1.639 112.764 114.554 -0.253 0.000 2.942 172 T HA 0.799 5.149 4.350 0.000 0.000 0.289 172 T C -0.399 174.133 174.700 -0.279 0.000 1.044 172 T CA -0.796 61.231 62.100 -0.122 0.000 1.023 172 T CB 1.252 70.084 68.868 -0.059 0.000 1.123 172 T HN 0.123 nan 8.240 nan 0.000 0.512 173 Y N -0.360 119.771 120.300 -0.281 0.000 2.631 173 Y HA 0.755 5.305 4.550 0.000 0.000 0.328 173 Y C 0.588 176.020 175.900 -0.780 0.000 1.118 173 Y CA -0.973 56.848 58.100 -0.466 0.000 1.206 173 Y CB 2.164 40.354 38.460 -0.449 0.000 1.337 173 Y HN 0.845 nan 8.280 nan 0.000 0.515 174 S N 1.338 116.891 115.700 -0.246 0.000 2.550 174 S HA 0.636 5.106 4.470 0.000 0.000 0.270 174 S C -1.364 173.364 174.600 0.212 0.000 1.145 174 S CA -0.920 57.278 58.200 -0.004 0.000 0.852 174 S CB 2.135 65.307 63.200 -0.048 0.000 1.119 174 S HN 0.630 nan 8.310 nan 0.000 0.465 175 M N 2.110 121.872 119.600 0.270 0.000 2.593 175 M HA 0.668 5.148 4.480 0.000 0.000 0.290 175 M C -1.674 174.561 176.300 -0.108 0.000 1.244 175 M CA -0.485 54.799 55.300 -0.026 0.000 0.857 175 M CB 2.183 34.717 32.600 -0.111 0.000 1.738 175 M HN 0.774 nan 8.290 nan 0.000 0.461 176 S N 1.425 116.996 115.700 -0.215 0.000 2.721 176 S HA 0.401 4.871 4.470 0.000 0.000 0.264 176 S C -1.025 173.559 174.600 -0.027 0.000 1.161 176 S CA -0.663 57.520 58.200 -0.028 0.000 1.113 176 S CB 1.367 64.531 63.200 -0.060 0.000 1.079 176 S HN 0.654 nan 8.310 nan 0.000 0.479 177 S N 2.520 118.247 115.700 0.045 0.000 2.499 177 S HA 0.623 5.093 4.470 0.000 0.000 0.279 177 S C -0.374 174.397 174.600 0.285 0.000 1.219 177 S CA -0.158 58.095 58.200 0.088 0.000 1.062 177 S CB 0.492 63.673 63.200 -0.031 0.000 0.978 177 S HN 0.755 nan 8.310 nan 0.000 0.489 178 T N 6.089 120.801 114.554 0.265 0.000 2.864 178 T HA 0.300 4.650 4.350 0.000 0.000 0.310 178 T C -0.793 174.012 174.700 0.174 0.000 1.040 178 T CA -0.416 61.813 62.100 0.215 0.000 0.977 178 T CB 0.746 69.679 68.868 0.108 0.000 0.976 178 T HN 0.502 nan 8.240 nan 0.000 0.459 179 L N 5.114 126.384 121.223 0.078 0.000 2.334 179 L HA 0.395 4.735 4.340 0.000 0.000 0.286 179 L C -0.018 176.730 176.870 -0.205 0.000 1.108 179 L CA 0.210 54.901 54.840 -0.248 0.000 0.875 179 L CB -0.303 41.188 42.059 -0.946 0.000 1.246 179 L HN 0.515 nan 8.230 nan 0.000 0.439 180 T N 6.445 120.932 114.554 -0.112 0.000 2.744 180 T HA 0.652 5.002 4.350 0.000 0.000 0.291 180 T C 0.044 174.697 174.700 -0.079 0.000 0.957 180 T CA -0.295 61.747 62.100 -0.097 0.000 1.002 180 T CB 0.733 69.572 68.868 -0.048 0.000 0.919 180 T HN 0.426 nan 8.240 nan 0.000 0.468 181 L N 1.652 122.826 121.223 -0.082 0.000 2.194 181 L HA 0.723 5.063 4.340 0.000 0.000 0.248 181 L C 0.521 177.387 176.870 -0.005 0.000 1.071 181 L CA -1.452 53.378 54.840 -0.018 0.000 0.901 181 L CB 1.755 43.835 42.059 0.035 0.000 1.497 181 L HN 0.579 nan 8.230 nan 0.000 0.442 182 T N -3.601 110.980 114.554 0.045 0.000 2.928 182 T HA 0.235 4.585 4.350 0.000 0.000 0.284 182 T C 0.689 175.452 174.700 0.106 0.000 1.008 182 T CA -0.726 61.403 62.100 0.049 0.000 1.057 182 T CB 1.925 70.823 68.868 0.050 0.000 1.018 182 T HN 0.705 nan 8.240 nan 0.000 0.493 183 K N 1.130 121.589 120.400 0.098 0.000 2.144 183 K HA -0.292 4.028 4.320 0.000 0.000 0.209 183 K C 1.070 177.795 176.600 0.209 0.000 1.047 183 K CA 2.518 58.916 56.287 0.185 0.000 0.927 183 K CB -0.450 32.124 32.500 0.124 0.000 0.716 183 K HN 0.742 nan 8.250 nan 0.000 0.454 184 D N 0.249 120.726 120.400 0.128 0.000 2.095 184 D HA -0.196 4.444 4.640 0.000 0.000 0.192 184 D C 1.805 178.180 176.300 0.126 0.000 0.990 184 D CA 1.633 55.691 54.000 0.097 0.000 0.836 184 D CB -0.294 40.544 40.800 0.064 0.000 0.979 184 D HN 0.302 nan 8.370 nan 0.000 0.447 185 E N -0.901 119.389 120.200 0.151 0.000 2.273 185 E HA -0.230 4.120 4.350 0.000 0.000 0.198 185 E C 1.669 178.476 176.600 0.345 0.000 1.002 185 E CA 0.777 57.303 56.400 0.210 0.000 0.828 185 E CB -0.236 29.566 29.700 0.170 0.000 0.747 185 E HN 0.455 nan 8.360 nan 0.000 0.491 186 Y N 0.471 120.876 120.300 0.175 0.000 2.365 186 Y HA 0.058 4.608 4.550 0.000 0.000 0.293 186 Y C 1.575 177.602 175.900 0.212 0.000 1.119 186 Y CA 1.106 59.347 58.100 0.236 0.000 1.203 186 Y CB 0.215 38.725 38.460 0.083 0.000 1.026 186 Y HN -0.021 nan 8.280 nan 0.000 0.549 187 E N 1.033 121.250 120.200 0.027 0.000 2.274 187 E HA -0.113 4.237 4.350 0.000 0.000 0.194 187 E C 0.946 177.476 176.600 -0.116 0.000 0.996 187 E CA 0.882 57.223 56.400 -0.098 0.000 0.840 187 E CB -0.230 29.461 29.700 -0.015 0.000 0.772 187 E HN 0.659 nan 8.360 nan 0.000 0.491 188 R N 0.547 120.987 120.500 -0.099 0.000 3.311 188 R HA 0.254 4.594 4.340 0.000 0.000 0.332 188 R C -0.312 175.663 176.300 -0.541 0.000 1.317 188 R CA -0.165 55.786 56.100 -0.248 0.000 1.192 188 R CB 0.035 30.194 30.300 -0.236 0.000 1.454 188 R HN -0.072 nan 8.270 nan 0.000 0.605 189 H N -0.164 118.820 119.070 -0.142 0.000 3.085 189 H HA 0.125 4.681 4.556 0.000 0.000 0.356 189 H C -0.792 174.385 175.328 -0.251 0.000 1.178 189 H CA -0.800 55.114 56.048 -0.224 0.000 1.214 189 H CB 2.068 31.647 29.762 -0.305 0.000 1.881 189 H HN 0.225 nan 8.280 nan 0.000 0.538 190 N N 0.959 119.566 118.700 -0.155 0.000 2.418 190 N HA -0.038 4.702 4.740 0.000 0.000 0.199 190 N C -0.060 175.318 175.510 -0.220 0.000 1.044 190 N CA 0.279 53.233 53.050 -0.161 0.000 0.943 190 N CB 0.502 38.913 38.487 -0.126 0.000 1.154 190 N HN 0.455 nan 8.380 nan 0.000 0.467 191 S N 0.040 115.575 115.700 -0.275 0.000 2.442 191 S HA 0.369 4.839 4.470 0.000 0.000 0.297 191 S C -1.229 173.134 174.600 -0.395 0.000 1.131 191 S CA -0.739 57.283 58.200 -0.297 0.000 1.092 191 S CB 0.661 63.760 63.200 -0.168 0.000 0.998 191 S HN 0.208 nan 8.310 nan 0.000 0.478 192 Y N 1.668 121.729 120.300 -0.398 0.000 2.341 192 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 192 Y C 0.961 176.914 175.900 0.087 0.000 1.014 192 Y CA -0.565 57.442 58.100 -0.154 0.000 1.111 192 Y CB 2.017 40.394 38.460 -0.137 0.000 1.194 192 Y HN 0.863 nan 8.280 nan 0.000 0.462 193 T N 0.048 114.808 114.554 0.344 0.000 2.863 193 T HA 0.527 4.877 4.350 0.000 0.000 0.285 193 T C -1.152 173.846 174.700 0.496 0.000 1.009 193 T CA -0.782 61.526 62.100 0.346 0.000 0.989 193 T CB 1.300 70.268 68.868 0.166 0.000 1.004 193 T HN 0.800 nan 8.240 nan 0.000 0.455 194 c N 3.925 122.668 118.600 0.237 0.000 2.322 194 c HA 0.614 5.184 4.570 0.000 0.000 0.324 194 c C -0.375 173.618 174.090 -0.162 0.000 1.249 194 c CA -0.347 55.859 56.329 -0.205 0.000 1.453 194 c CB -0.527 41.762 42.510 -0.368 0.000 2.145 194 c HN 1.006 nan 8.230 nan 0.000 0.466 195 E N 3.909 123.995 120.200 -0.191 0.000 2.145 195 E HA 0.600 4.950 4.350 0.000 0.000 0.270 195 E C -0.522 175.988 176.600 -0.150 0.000 0.906 195 E CA -0.207 56.121 56.400 -0.119 0.000 0.761 195 E CB 1.899 31.564 29.700 -0.059 0.000 1.116 195 E HN 0.829 nan 8.360 nan 0.000 0.408 196 A N 2.802 125.552 122.820 -0.117 0.000 2.318 196 A HA 0.565 4.885 4.320 0.000 0.000 0.324 196 A C -0.395 177.144 177.584 -0.075 0.000 1.170 196 A CA -0.610 51.355 52.037 -0.120 0.000 0.810 196 A CB 1.159 20.080 19.000 -0.131 0.000 1.198 196 A HN 0.484 nan 8.150 nan 0.000 0.484 197 T N 2.897 117.409 114.554 -0.071 0.000 2.792 197 T HA 0.577 4.927 4.350 0.000 0.000 0.280 197 T C -0.741 173.948 174.700 -0.019 0.000 0.990 197 T CA -0.204 61.874 62.100 -0.036 0.000 0.960 197 T CB 0.631 69.474 68.868 -0.043 0.000 0.939 197 T HN 0.710 nan 8.240 nan 0.000 0.439 198 H N 1.832 120.843 119.070 -0.098 0.000 2.930 198 H HA 0.325 4.881 4.556 0.000 0.000 0.371 198 H C 0.683 175.981 175.328 -0.050 0.000 1.169 198 H CA -0.825 55.163 56.048 -0.101 0.000 1.157 198 H CB 1.983 31.665 29.762 -0.135 0.000 1.789 198 H HN 0.643 nan 8.280 nan 0.000 0.547 199 K N 1.584 121.893 120.400 -0.151 0.000 2.374 199 K HA -0.172 4.148 4.320 0.000 0.000 0.202 199 K C 0.996 177.728 176.600 0.220 0.000 1.044 199 K CA 2.173 58.463 56.287 0.005 0.000 0.933 199 K CB 0.068 32.484 32.500 -0.140 0.000 0.745 199 K HN 0.671 nan 8.250 nan 0.000 0.474 200 T N -2.626 112.225 114.554 0.495 0.000 2.951 200 T HA -0.036 4.314 4.350 0.000 0.000 0.268 200 T C 0.912 175.672 174.700 0.100 0.000 1.073 200 T CA 0.661 62.882 62.100 0.202 0.000 1.134 200 T CB 0.079 68.963 68.868 0.027 0.000 0.884 200 T HN 0.115 nan 8.240 nan 0.000 0.479 201 S N 0.252 116.007 115.700 0.093 0.000 2.566 201 S HA 0.421 4.891 4.470 0.000 0.000 0.273 201 S C 1.032 175.653 174.600 0.035 0.000 1.157 201 S CA -0.037 58.192 58.200 0.048 0.000 0.938 201 S CB 1.511 64.729 63.200 0.031 0.000 1.087 201 S HN 0.395 nan 8.310 nan 0.000 0.474 202 T N 1.905 116.473 114.554 0.023 0.000 2.665 202 T HA -0.032 4.318 4.350 0.000 0.000 0.268 202 T C 0.930 175.634 174.700 0.008 0.000 1.035 202 T CA 1.326 63.433 62.100 0.012 0.000 1.151 202 T CB -0.588 68.285 68.868 0.008 0.000 0.862 202 T HN 0.516 nan 8.240 nan 0.000 0.438 203 S N 4.127 119.833 115.700 0.009 0.000 2.528 203 S HA 0.363 4.833 4.470 0.000 0.000 0.277 203 S C -2.080 172.522 174.600 0.003 0.000 1.297 203 S CA -1.164 57.039 58.200 0.005 0.000 1.052 203 S CB 0.795 63.998 63.200 0.005 0.000 0.917 203 S HN 0.469 nan 8.310 nan 0.000 0.492 204 P HA 0.225 nan 4.420 nan 0.000 0.272 204 P C -0.838 176.455 177.300 -0.011 0.000 1.223 204 P CA -0.251 62.843 63.100 -0.011 0.000 0.784 204 P CB 0.564 32.254 31.700 -0.017 0.000 0.923 205 I N 2.628 123.186 120.570 -0.019 0.000 2.306 205 I HA 0.145 4.315 4.170 0.000 0.000 0.288 205 I C 0.778 176.880 176.117 -0.025 0.000 1.036 205 I CA -0.848 60.441 61.300 -0.018 0.000 1.221 205 I CB 1.248 39.236 38.000 -0.020 0.000 1.385 205 I HN 0.157 nan 8.210 nan 0.000 0.472 206 V N 4.443 124.350 119.914 -0.012 0.000 2.966 206 V HA 0.714 4.834 4.120 0.000 0.000 0.317 206 V C -0.372 175.726 176.094 0.006 0.000 1.070 206 V CA -0.529 61.767 62.300 -0.006 0.000 1.008 206 V CB 1.926 33.753 31.823 0.008 0.000 1.070 206 V HN 0.557 nan 8.190 nan 0.000 0.457 207 K N 2.048 122.462 120.400 0.024 0.000 2.635 207 K HA 0.527 4.847 4.320 0.000 0.000 0.266 207 K C -1.084 175.585 176.600 0.116 0.000 1.033 207 K CA -0.153 56.159 56.287 0.042 0.000 0.919 207 K CB 1.866 34.370 32.500 0.006 0.000 1.289 207 K HN 0.971 nan 8.250 nan 0.000 0.463 208 S N 1.441 117.223 115.700 0.138 0.000 2.795 208 S HA 0.861 5.331 4.470 0.000 0.000 0.308 208 S C -0.921 173.867 174.600 0.313 0.000 1.098 208 S CA -0.785 57.547 58.200 0.220 0.000 0.934 208 S CB 1.131 64.407 63.200 0.126 0.000 1.300 208 S HN 0.527 nan 8.310 nan 0.000 0.566 209 F N -0.228 119.790 119.950 0.114 0.000 2.662 209 F HA 0.533 5.060 4.527 0.000 0.000 0.319 209 F C -2.189 173.700 175.800 0.149 0.000 1.079 209 F CA -0.912 57.145 58.000 0.096 0.000 1.062 209 F CB 0.092 39.133 39.000 0.068 0.000 1.299 209 F HN 0.368 nan 8.300 nan 0.000 0.487 210 N N 3.386 122.038 118.700 -0.080 0.000 2.456 210 N HA 0.415 5.155 4.740 0.000 0.000 0.288 210 N C 0.823 176.321 175.510 -0.019 0.000 1.059 210 N CA -0.823 52.133 53.050 -0.156 0.000 0.946 210 N CB 1.822 40.279 38.487 -0.050 0.000 1.150 210 N HN 0.805 nan 8.380 nan 0.000 0.479 211 R N 1.832 122.291 120.500 -0.068 0.000 2.185 211 R HA -0.198 4.142 4.340 0.000 0.000 0.247 211 R C 0.090 176.460 176.300 0.116 0.000 1.159 211 R CA 1.419 57.575 56.100 0.092 0.000 0.988 211 R CB -0.235 30.010 30.300 -0.091 0.000 0.871 211 R HN 0.856 nan 8.270 nan 0.000 0.458 212 N N 0.000 118.736 118.700 0.059 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.082 53.050 0.054 0.000 0.885 212 N CB 0.000 38.497 38.487 0.017 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667