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 1r3i_1_L 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 0.000 176.291 176.300 -0.016 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 2 I N 1.606 122.160 120.570 -0.028 0.000 2.598 2 I HA 0.089 4.259 4.170 0.000 0.000 0.284 2 I C -0.045 176.049 176.117 -0.038 0.000 1.140 2 I CA -0.243 61.039 61.300 -0.029 0.000 1.420 2 I CB 0.320 38.293 38.000 -0.045 0.000 1.387 2 I HN 0.247 nan 8.210 nan 0.000 0.553 3 L N 8.474 129.686 121.223 -0.017 0.000 2.289 3 L HA 0.436 4.776 4.340 0.000 0.000 0.285 3 L C -0.874 175.991 176.870 -0.009 0.000 1.049 3 L CA -0.276 54.559 54.840 -0.009 0.000 0.804 3 L CB 1.087 43.150 42.059 0.008 0.000 1.195 3 L HN 0.346 nan 8.230 nan 0.000 0.428 4 L N 4.926 126.142 121.223 -0.013 0.000 2.294 4 L HA 0.500 4.840 4.340 0.000 0.000 0.283 4 L C -0.076 176.809 176.870 0.025 0.000 1.015 4 L CA 0.064 54.894 54.840 -0.016 0.000 0.831 4 L CB 1.310 43.327 42.059 -0.070 0.000 1.217 4 L HN 0.635 nan 8.230 nan 0.000 0.420 5 T N 3.689 118.270 114.554 0.046 0.000 2.744 5 T HA 0.418 4.768 4.350 0.000 0.000 0.291 5 T C -0.016 174.739 174.700 0.092 0.000 0.957 5 T CA -0.406 61.733 62.100 0.065 0.000 1.002 5 T CB 0.649 69.555 68.868 0.063 0.000 0.919 5 T HN 0.388 nan 8.240 nan 0.000 0.468 6 Q N 2.257 122.117 119.800 0.100 0.000 2.425 6 Q HA 0.543 4.883 4.340 0.000 0.000 0.254 6 Q C -0.694 175.379 176.000 0.123 0.000 1.032 6 Q CA -0.463 55.426 55.803 0.142 0.000 0.798 6 Q CB 1.523 30.351 28.738 0.150 0.000 1.210 6 Q HN 0.594 nan 8.270 nan 0.000 0.491 7 S N 2.933 118.706 115.700 0.121 0.000 2.548 7 S HA 0.644 5.114 4.470 0.000 0.000 0.276 7 S C -2.485 172.161 174.600 0.077 0.000 1.129 7 S CA -1.253 56.999 58.200 0.087 0.000 0.931 7 S CB 1.225 64.464 63.200 0.065 0.000 1.068 7 S HN 0.405 nan 8.310 nan 0.000 0.480 8 P HA 0.293 nan 4.420 nan 0.000 0.272 8 P C 0.361 177.703 177.300 0.071 0.000 1.240 8 P CA -0.381 62.747 63.100 0.047 0.000 0.791 8 P CB 0.825 32.537 31.700 0.020 0.000 0.978 9 A N 1.868 124.726 122.820 0.063 0.000 2.119 9 A HA 0.133 4.453 4.320 0.000 0.000 0.216 9 A C 1.184 178.817 177.584 0.082 0.000 1.152 9 A CA 0.736 52.816 52.037 0.071 0.000 0.708 9 A CB -0.483 18.549 19.000 0.054 0.000 0.805 9 A HN 0.554 nan 8.150 nan 0.000 0.460 10 I N 0.498 121.109 120.570 0.067 0.000 2.569 10 I HA 0.322 4.492 4.170 0.000 0.000 0.290 10 I C -1.418 174.720 176.117 0.035 0.000 1.088 10 I CA -0.644 60.699 61.300 0.071 0.000 1.047 10 I CB 2.152 40.189 38.000 0.063 0.000 1.237 10 I HN -0.127 nan 8.210 nan 0.000 0.421 11 L N 4.360 125.597 121.223 0.023 0.000 2.325 11 L HA 0.450 4.790 4.340 0.000 0.000 0.281 11 L C -0.323 176.533 176.870 -0.024 0.000 1.004 11 L CA -0.275 54.528 54.840 -0.061 0.000 0.823 11 L CB 1.741 43.662 42.059 -0.231 0.000 1.236 11 L HN 0.568 nan 8.230 nan 0.000 0.415 12 S N 2.923 118.611 115.700 -0.019 0.000 2.420 12 S HA 0.590 5.060 4.470 0.000 0.000 0.313 12 S C -0.176 174.413 174.600 -0.018 0.000 1.079 12 S CA -0.391 57.817 58.200 0.013 0.000 1.104 12 S CB 2.056 65.277 63.200 0.034 0.000 0.969 12 S HN 0.409 nan 8.310 nan 0.000 0.471 13 V N 3.038 122.942 119.914 -0.018 0.000 3.001 13 V HA 0.671 4.791 4.120 0.000 0.000 0.314 13 V C -0.326 175.754 176.094 -0.024 0.000 1.099 13 V CA -0.506 61.768 62.300 -0.042 0.000 0.989 13 V CB 2.533 34.304 31.823 -0.087 0.000 1.040 13 V HN 0.790 nan 8.190 nan 0.000 0.434 14 S N 4.421 120.101 115.700 -0.034 0.000 2.616 14 S HA 0.557 5.027 4.470 0.000 0.000 0.277 14 S C -2.698 171.875 174.600 -0.046 0.000 1.234 14 S CA -0.917 57.262 58.200 -0.034 0.000 1.028 14 S CB 1.446 64.629 63.200 -0.029 0.000 0.988 14 S HN 0.732 nan 8.310 nan 0.000 0.522 15 P HA 0.165 nan 4.420 nan 0.000 0.262 15 P C 0.900 178.170 177.300 -0.050 0.000 1.182 15 P CA 1.073 64.142 63.100 -0.052 0.000 0.761 15 P CB 0.166 31.832 31.700 -0.056 0.000 0.795 16 G N 1.772 110.539 108.800 -0.055 0.000 2.241 16 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 16 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 16 G C 0.220 175.081 174.900 -0.065 0.000 0.998 16 G CA -0.205 44.861 45.100 -0.057 0.000 0.621 16 G HN 0.541 nan 8.290 nan 0.000 0.519 17 E N 0.072 120.231 120.200 -0.069 0.000 2.397 17 E HA 0.446 4.796 4.350 0.000 0.000 0.254 17 E C 0.572 177.112 176.600 -0.099 0.000 1.231 17 E CA -0.565 55.789 56.400 -0.077 0.000 0.954 17 E CB 0.650 30.304 29.700 -0.076 0.000 1.024 17 E HN 0.325 nan 8.360 nan 0.000 0.481 18 R N 1.181 121.619 120.500 -0.104 0.000 2.255 18 R HA 0.333 4.673 4.340 0.000 0.000 0.326 18 R C -1.212 174.998 176.300 -0.150 0.000 0.986 18 R CA -0.337 55.689 56.100 -0.124 0.000 0.847 18 R CB 1.089 31.327 30.300 -0.104 0.000 1.111 18 R HN 0.287 nan 8.270 nan 0.000 0.452 19 V N 3.103 122.901 119.914 -0.193 0.000 2.732 19 V HA 0.553 4.673 4.120 0.000 0.000 0.310 19 V C -0.920 174.981 176.094 -0.323 0.000 1.053 19 V CA -0.309 61.820 62.300 -0.285 0.000 0.957 19 V CB 2.377 33.981 31.823 -0.364 0.000 1.018 19 V HN 0.892 nan 8.190 nan 0.000 0.452 20 S N 4.834 120.287 115.700 -0.411 0.000 2.647 20 S HA 0.653 5.123 4.470 0.000 0.000 0.300 20 S C -1.168 173.179 174.600 -0.422 0.000 1.129 20 S CA -0.248 57.764 58.200 -0.314 0.000 1.029 20 S CB 1.104 64.205 63.200 -0.166 0.000 1.007 20 S HN 0.490 nan 8.310 nan 0.000 0.484 21 F N 1.835 121.664 119.950 -0.203 0.000 2.408 21 F HA 0.571 5.098 4.527 0.000 0.000 0.344 21 F C 0.946 176.765 175.800 0.031 0.000 1.112 21 F CA -0.568 57.363 58.000 -0.115 0.000 1.096 21 F CB 1.462 40.331 39.000 -0.218 0.000 1.129 21 F HN 0.446 nan 8.300 nan 0.000 0.486 22 S N 2.487 118.371 115.700 0.307 0.000 2.525 22 S HA 0.636 5.106 4.470 0.000 0.000 0.290 22 S C -1.042 173.827 174.600 0.448 0.000 1.152 22 S CA -0.471 57.921 58.200 0.321 0.000 1.072 22 S CB 1.078 64.383 63.200 0.174 0.000 1.027 22 S HN 0.866 nan 8.310 nan 0.000 0.500 23 C N 6.099 125.670 119.300 0.451 0.000 2.505 23 C HA 0.691 5.151 4.460 0.000 0.000 0.342 23 C C -0.686 174.485 174.990 0.302 0.000 1.121 23 C CA -0.636 58.578 59.018 0.327 0.000 1.306 23 C CB 0.238 28.095 27.740 0.194 0.000 1.897 23 C HN 1.084 nan 8.230 nan 0.000 0.446 24 R N 4.588 125.204 120.500 0.193 0.000 2.437 24 R HA 0.759 5.099 4.340 0.000 0.000 0.310 24 R C -0.392 175.985 176.300 0.128 0.000 0.955 24 R CA -0.121 56.083 56.100 0.174 0.000 0.851 24 R CB 1.517 31.886 30.300 0.115 0.000 1.161 24 R HN 0.901 nan 8.270 nan 0.000 0.446 25 A N 2.320 125.236 122.820 0.160 0.000 2.306 25 A HA 0.249 4.569 4.320 0.000 0.000 0.314 25 A C 0.925 178.551 177.584 0.070 0.000 1.164 25 A CA -0.391 51.701 52.037 0.092 0.000 0.822 25 A CB 1.119 20.187 19.000 0.113 0.000 1.130 25 A HN 0.975 nan 8.150 nan 0.000 0.496 26 S N 0.942 116.666 115.700 0.040 0.000 2.537 26 S HA -0.015 4.455 4.470 0.000 0.000 0.240 26 S C 0.530 175.152 174.600 0.037 0.000 0.981 26 S CA 1.097 59.318 58.200 0.034 0.000 0.948 26 S CB -0.644 62.569 63.200 0.022 0.000 0.759 26 S HN 0.941 nan 8.310 nan 0.000 0.531 27 Q N -0.807 119.020 119.800 0.045 0.000 2.633 27 Q HA 0.515 4.855 4.340 0.000 0.000 0.289 27 Q C -1.182 174.857 176.000 0.066 0.000 0.940 27 Q CA -0.882 54.949 55.803 0.046 0.000 0.785 27 Q CB 0.889 29.649 28.738 0.036 0.000 1.467 27 Q HN -0.024 nan 8.270 nan 0.000 0.401 28 S N 0.900 116.638 115.700 0.063 0.000 2.525 28 S HA 0.241 4.711 4.470 0.000 0.000 0.285 28 S C 0.522 175.176 174.600 0.089 0.000 1.283 28 S CA -0.283 57.967 58.200 0.082 0.000 1.072 28 S CB -0.322 62.913 63.200 0.059 0.000 0.867 28 S HN 0.562 nan 8.310 nan 0.000 0.492 29 I N 2.714 123.364 120.570 0.135 0.000 3.658 29 I HA 0.499 4.669 4.170 0.000 0.000 0.328 29 I C 0.963 177.159 176.117 0.132 0.000 1.567 29 I CA -0.426 60.929 61.300 0.092 0.000 1.078 29 I CB -0.442 37.560 38.000 0.003 0.000 1.267 29 I HN 0.823 nan 8.210 nan 0.000 0.495 30 G N 3.070 111.968 108.800 0.163 0.000 2.629 30 G HA2 -0.415 3.545 3.960 0.000 0.000 0.313 30 G HA3 -0.415 3.545 3.960 0.000 0.000 0.313 30 G C 0.639 175.710 174.900 0.285 0.000 1.217 30 G CA 1.263 46.464 45.100 0.169 0.000 0.994 30 G HN 0.802 nan 8.290 nan 0.000 0.549 31 T N -2.839 111.858 114.554 0.238 0.000 3.296 31 T HA 0.452 4.802 4.350 0.000 0.000 0.285 31 T C 0.008 174.758 174.700 0.083 0.000 1.014 31 T CA 0.765 63.043 62.100 0.297 0.000 0.920 31 T CB 0.639 69.673 68.868 0.276 0.000 1.143 31 T HN 0.309 nan 8.240 nan 0.000 0.522 32 D N 1.959 122.309 120.400 -0.084 0.000 3.032 32 D HA 0.334 4.974 4.640 0.000 0.000 0.241 32 D C -0.467 175.323 176.300 -0.850 0.000 1.196 32 D CA -0.123 53.654 54.000 -0.372 0.000 0.927 32 D CB 0.043 40.736 40.800 -0.179 0.000 1.129 32 D HN 0.417 nan 8.370 nan 0.000 0.458 33 I N 0.811 120.775 120.570 -1.010 0.000 2.569 33 I HA 0.232 4.402 4.170 0.000 0.000 0.296 33 I C -0.964 174.474 176.117 -1.132 0.000 1.028 33 I CA -0.674 59.932 61.300 -1.157 0.000 1.082 33 I CB 1.426 38.603 38.000 -1.372 0.000 1.264 33 I HN 0.027 nan 8.210 nan 0.000 0.429 34 H N 4.585 123.315 119.070 -0.566 0.000 2.768 34 H HA 0.379 4.935 4.556 0.000 0.000 0.371 34 H C -1.681 173.346 175.328 -0.502 0.000 1.151 34 H CA -0.563 55.215 56.048 -0.450 0.000 1.165 34 H CB 1.191 30.691 29.762 -0.435 0.000 1.722 34 H HN 0.548 nan 8.280 nan 0.000 0.543 35 W N 1.585 122.729 121.300 -0.260 0.000 2.573 35 W HA 0.465 5.125 4.660 0.000 0.000 0.326 35 W C -0.871 175.390 176.519 -0.430 0.000 1.049 35 W CA -0.486 56.752 57.345 -0.179 0.000 1.220 35 W CB 1.051 30.475 29.460 -0.060 0.000 1.373 35 W HN 0.396 nan 8.180 nan 0.000 0.507 36 Y N 0.906 121.384 120.300 0.297 0.000 2.499 36 Y HA 0.392 4.942 4.550 0.000 0.000 0.347 36 Y C -0.121 175.811 175.900 0.055 0.000 0.987 36 Y CA -1.469 56.714 58.100 0.138 0.000 1.044 36 Y CB 2.066 40.585 38.460 0.098 0.000 1.245 36 Y HN 0.305 nan 8.280 nan 0.000 0.461 37 Q N 2.548 122.363 119.800 0.026 0.000 2.333 37 Q HA 0.395 4.735 4.340 0.000 0.000 0.267 37 Q C -1.546 174.357 176.000 -0.161 0.000 1.012 37 Q CA -0.881 54.739 55.803 -0.306 0.000 0.824 37 Q CB 1.902 30.398 28.738 -0.403 0.000 1.290 37 Q HN 0.826 nan 8.270 nan 0.000 0.449 38 Q N 4.458 124.151 119.800 -0.178 0.000 2.337 38 Q HA 0.357 4.697 4.340 0.000 0.000 0.264 38 Q C -1.090 174.858 176.000 -0.087 0.000 1.007 38 Q CA -0.525 55.233 55.803 -0.076 0.000 0.727 38 Q CB 1.237 29.982 28.738 0.012 0.000 1.256 38 Q HN 0.620 nan 8.270 nan 0.000 0.467 39 R N 1.151 121.605 120.500 -0.077 0.000 2.649 39 R HA 0.274 4.614 4.340 0.000 0.000 0.270 39 R C -0.161 176.125 176.300 -0.024 0.000 1.105 39 R CA -0.365 55.707 56.100 -0.047 0.000 1.193 39 R CB 0.507 30.785 30.300 -0.036 0.000 1.120 39 R HN 0.544 nan 8.270 nan 0.000 0.561 40 T N 3.200 117.747 114.554 -0.011 0.000 2.822 40 T HA -0.051 4.299 4.350 0.000 0.000 0.288 40 T C 0.585 175.279 174.700 -0.010 0.000 0.991 40 T CA 0.358 62.457 62.100 -0.002 0.000 1.176 40 T CB -0.173 68.696 68.868 0.001 0.000 0.951 40 T HN 0.600 nan 8.240 nan 0.000 0.526 41 N N 0.453 119.147 118.700 -0.009 0.000 2.741 41 N HA -0.138 4.602 4.740 0.000 0.000 0.251 41 N C 0.327 175.822 175.510 -0.026 0.000 1.112 41 N CA 1.297 54.338 53.050 -0.016 0.000 0.750 41 N CB -1.191 37.289 38.487 -0.012 0.000 1.119 41 N HN 0.836 nan 8.380 nan 0.000 0.561 42 G N -0.658 108.123 108.800 -0.031 0.000 2.568 42 G HA2 0.647 4.607 3.960 0.000 0.000 0.313 42 G HA3 0.647 4.607 3.960 0.000 0.000 0.313 42 G C -0.046 174.823 174.900 -0.053 0.000 1.227 42 G CA 0.147 45.224 45.100 -0.039 0.000 0.979 42 G HN 0.211 nan 8.290 nan 0.000 0.486 43 S N 0.186 115.852 115.700 -0.056 0.000 2.672 43 S HA 0.640 5.110 4.470 0.000 0.000 0.276 43 S C -2.627 171.928 174.600 -0.075 0.000 1.207 43 S CA -1.089 57.066 58.200 -0.076 0.000 1.002 43 S CB 1.478 64.638 63.200 -0.067 0.000 0.998 43 S HN 0.340 nan 8.310 nan 0.000 0.542 44 P HA 0.254 nan 4.420 nan 0.000 0.268 44 P C -0.664 176.652 177.300 0.027 0.000 1.208 44 P CA -0.201 62.858 63.100 -0.069 0.000 0.777 44 P CB 0.349 31.923 31.700 -0.211 0.000 0.875 45 R N 2.505 123.065 120.500 0.099 0.000 2.514 45 R HA 0.386 4.726 4.340 0.000 0.000 0.296 45 R C -1.160 175.204 176.300 0.107 0.000 1.012 45 R CA -1.040 55.109 56.100 0.081 0.000 0.897 45 R CB 0.694 30.982 30.300 -0.021 0.000 1.184 45 R HN 0.317 nan 8.270 nan 0.000 0.440 46 L N 5.494 126.767 121.223 0.083 0.000 2.513 46 L HA 0.083 4.423 4.340 0.000 0.000 0.272 46 L C -0.182 176.577 176.870 -0.184 0.000 1.187 46 L CA 0.829 55.557 54.840 -0.186 0.000 0.895 46 L CB 0.617 42.590 42.059 -0.143 0.000 1.147 46 L HN 0.869 nan 8.230 nan 0.000 0.483 47 L N 5.172 126.259 121.223 -0.226 0.000 2.526 47 L HA 0.331 4.671 4.340 0.000 0.000 0.210 47 L C -0.123 176.688 176.870 -0.098 0.000 1.048 47 L CA -0.027 54.691 54.840 -0.203 0.000 0.852 47 L CB 0.300 42.211 42.059 -0.247 0.000 1.128 47 L HN 0.439 nan 8.230 nan 0.000 0.482 48 I N 0.950 121.505 120.570 -0.026 0.000 2.656 48 I HA 0.239 4.409 4.170 0.000 0.000 0.292 48 I C -0.837 175.334 176.117 0.089 0.000 1.144 48 I CA -0.438 60.910 61.300 0.080 0.000 1.038 48 I CB 2.139 40.247 38.000 0.181 0.000 1.244 48 I HN 0.134 nan 8.210 nan 0.000 0.420 49 K N 4.453 124.929 120.400 0.128 0.000 2.259 49 K HA 0.571 4.891 4.320 0.000 0.000 0.249 49 K C -1.042 175.753 176.600 0.326 0.000 0.942 49 K CA -0.605 55.799 56.287 0.195 0.000 0.816 49 K CB 1.561 34.127 32.500 0.111 0.000 1.155 49 K HN 0.414 nan 8.250 nan 0.000 0.428 50 Y N 1.230 121.713 120.300 0.304 0.000 3.168 50 Y HA -0.346 4.204 4.550 0.000 0.000 0.207 50 Y C 1.042 177.000 175.900 0.097 0.000 1.280 50 Y CA 1.009 59.166 58.100 0.095 0.000 1.235 50 Y CB -2.269 36.262 38.460 0.118 0.000 1.370 50 Y HN 1.078 nan 8.280 nan 0.000 0.537 51 A N -1.636 121.281 122.820 0.162 0.000 4.320 51 A HA -0.397 3.923 4.320 0.000 0.000 0.253 51 A C 1.667 179.431 177.584 0.301 0.000 0.699 51 A CA 2.759 54.986 52.037 0.315 0.000 1.188 51 A CB -2.013 17.242 19.000 0.425 0.000 1.126 51 A HN 1.705 nan 8.150 nan 0.000 0.699 52 S N -1.796 114.046 115.700 0.238 0.000 2.800 52 S HA 0.327 4.798 4.470 0.000 0.000 0.266 52 S C -0.164 174.523 174.600 0.144 0.000 1.029 52 S CA 0.478 58.782 58.200 0.173 0.000 1.302 52 S CB 0.013 63.297 63.200 0.141 0.000 1.212 52 S HN 0.612 nan 8.310 nan 0.000 0.683 53 E N 2.696 122.997 120.200 0.169 0.000 2.316 53 E HA 0.423 4.773 4.350 0.000 0.000 0.275 53 E C -0.461 176.202 176.600 0.105 0.000 1.029 53 E CA -0.212 56.268 56.400 0.133 0.000 0.871 53 E CB 0.956 30.752 29.700 0.159 0.000 1.022 53 E HN 0.315 nan 8.360 nan 0.000 0.418 54 S N 2.721 118.468 115.700 0.078 0.000 2.584 54 S HA 0.185 4.655 4.470 0.000 0.000 0.270 54 S C 0.193 174.821 174.600 0.046 0.000 1.346 54 S CA -0.305 57.932 58.200 0.061 0.000 1.018 54 S CB 0.465 63.697 63.200 0.054 0.000 0.899 54 S HN 0.315 nan 8.310 nan 0.000 0.542 55 I N 1.728 122.315 120.570 0.028 0.000 2.608 55 I HA 0.281 4.451 4.170 0.000 0.000 0.295 55 I C 0.506 176.629 176.117 0.011 0.000 1.049 55 I CA -0.730 60.577 61.300 0.011 0.000 1.063 55 I CB 1.703 39.692 38.000 -0.018 0.000 1.248 55 I HN 0.733 nan 8.210 nan 0.000 0.424 56 S N 2.601 118.307 115.700 0.011 0.000 2.564 56 S HA 0.506 4.976 4.470 0.000 0.000 0.278 56 S C 1.027 175.631 174.600 0.006 0.000 1.333 56 S CA 0.372 58.580 58.200 0.012 0.000 1.048 56 S CB 1.188 64.395 63.200 0.012 0.000 0.900 56 S HN 1.421 nan 8.310 nan 0.000 0.505 57 G N 1.443 110.250 108.800 0.012 0.000 2.175 57 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 57 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 57 G C -0.081 174.824 174.900 0.009 0.000 0.982 57 G CA 0.083 45.188 45.100 0.010 0.000 0.641 57 G HN 0.693 nan 8.290 nan 0.000 0.527 58 I N 1.462 122.040 120.570 0.013 0.000 2.354 58 I HA 0.355 4.525 4.170 0.000 0.000 0.292 58 I C -1.865 174.314 176.117 0.104 0.000 0.989 58 I CA -2.935 58.373 61.300 0.012 0.000 1.188 58 I CB 0.923 38.892 38.000 -0.051 0.000 1.342 58 I HN -0.165 nan 8.210 nan 0.000 0.457 59 P HA -0.012 nan 4.420 nan 0.000 0.261 59 P C 0.992 178.438 177.300 0.243 0.000 1.173 59 P CA 0.241 63.480 63.100 0.230 0.000 0.760 59 P CB 0.497 32.386 31.700 0.315 0.000 0.783 60 S N 3.707 119.482 115.700 0.125 0.000 2.465 60 S HA -0.215 4.255 4.470 0.000 0.000 0.241 60 S C 1.416 176.050 174.600 0.055 0.000 1.000 60 S CA 0.628 58.880 58.200 0.087 0.000 0.964 60 S CB -0.597 62.631 63.200 0.046 0.000 0.763 60 S HN 0.583 nan 8.310 nan 0.000 0.512 61 R N -0.155 120.349 120.500 0.007 0.000 2.316 61 R HA 0.158 4.498 4.340 0.000 0.000 0.202 61 R C -0.564 175.588 176.300 -0.247 0.000 1.029 61 R CA 0.198 56.216 56.100 -0.137 0.000 1.018 61 R CB -0.551 29.619 30.300 -0.216 0.000 0.888 61 R HN 0.412 nan 8.270 nan 0.000 0.471 62 F N 1.998 121.940 119.950 -0.013 0.000 2.408 62 F HA 0.296 4.823 4.527 0.000 0.000 0.344 62 F C 0.581 176.358 175.800 -0.038 0.000 1.112 62 F CA -0.185 57.796 58.000 -0.031 0.000 1.096 62 F CB 1.697 40.688 39.000 -0.016 0.000 1.129 62 F HN 0.073 nan 8.300 nan 0.000 0.486 63 S N 1.463 117.219 115.700 0.094 0.000 2.596 63 S HA 0.938 5.408 4.470 0.000 0.000 0.270 63 S C -0.796 173.802 174.600 -0.004 0.000 1.155 63 S CA -0.775 57.455 58.200 0.049 0.000 0.827 63 S CB 1.755 64.967 63.200 0.019 0.000 1.130 63 S HN 0.941 nan 8.310 nan 0.000 0.467 64 G N 0.116 108.934 108.800 0.029 0.000 2.612 64 G HA2 0.765 4.725 3.960 0.000 0.000 0.298 64 G HA3 0.765 4.725 3.960 0.000 0.000 0.298 64 G C -0.844 174.118 174.900 0.102 0.000 1.336 64 G CA -0.362 44.763 45.100 0.041 0.000 0.953 64 G HN 1.677 nan 8.290 nan 0.000 0.482 65 S N -0.978 114.803 115.700 0.134 0.000 2.607 65 S HA 0.963 5.433 4.470 0.000 0.000 0.273 65 S C -0.076 174.600 174.600 0.127 0.000 1.148 65 S CA 0.066 58.333 58.200 0.111 0.000 0.833 65 S CB 1.745 64.973 63.200 0.046 0.000 1.130 65 S HN 2.698 nan 8.310 nan 0.000 0.470 66 G N 0.017 108.832 108.800 0.025 0.000 2.440 66 G HA2 0.469 4.429 3.960 0.000 0.000 0.684 66 G HA3 0.469 4.429 3.960 0.000 0.000 0.684 66 G C -0.610 174.137 174.900 -0.254 0.000 1.309 66 G CA 0.115 45.104 45.100 -0.185 0.000 0.931 66 G HN 2.494 nan 8.290 nan 0.000 0.612 67 S N -1.148 114.215 115.700 -0.562 0.000 2.597 67 S HA 0.940 5.410 4.470 0.000 0.000 0.274 67 S C 0.900 175.276 174.600 -0.374 0.000 1.132 67 S CA 0.757 58.770 58.200 -0.312 0.000 0.835 67 S CB 1.222 64.392 63.200 -0.050 0.000 1.092 67 S HN 3.219 nan 8.310 nan 0.000 0.457 68 G N 1.658 110.416 108.800 -0.070 0.000 3.127 68 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 68 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 68 G C 0.853 175.800 174.900 0.079 0.000 1.491 68 G CA 1.203 46.299 45.100 -0.008 0.000 1.029 68 G HN 2.308 nan 8.290 nan 0.000 0.582 69 T N -2.391 112.140 114.554 -0.039 0.000 2.975 69 T HA 0.391 4.741 4.350 0.000 0.000 0.261 69 T C 0.087 174.811 174.700 0.040 0.000 0.984 69 T CA 1.075 63.239 62.100 0.107 0.000 0.911 69 T CB 0.702 69.609 68.868 0.065 0.000 1.127 69 T HN 0.451 nan 8.240 nan 0.000 0.514 70 D N 1.172 121.387 120.400 -0.308 0.000 2.381 70 D HA 0.516 5.156 4.640 0.000 0.000 0.235 70 D C -1.414 174.543 176.300 -0.572 0.000 1.068 70 D CA -0.236 53.621 54.000 -0.238 0.000 0.832 70 D CB 1.373 42.094 40.800 -0.132 0.000 1.101 70 D HN 0.228 nan 8.370 nan 0.000 0.515 71 F N 0.304 120.338 119.950 0.141 0.000 2.563 71 F HA 0.412 4.939 4.527 0.000 0.000 0.316 71 F C 0.567 176.572 175.800 0.342 0.000 1.076 71 F CA -0.613 57.529 58.000 0.236 0.000 0.921 71 F CB 2.255 41.413 39.000 0.263 0.000 1.209 71 F HN -0.093 nan 8.300 nan 0.000 0.462 72 T N 3.206 118.017 114.554 0.428 0.000 2.886 72 T HA 0.558 4.908 4.350 0.000 0.000 0.292 72 T C -1.645 173.030 174.700 -0.042 0.000 1.012 72 T CA -0.482 61.745 62.100 0.211 0.000 0.982 72 T CB 1.808 70.722 68.868 0.077 0.000 1.018 72 T HN 0.462 nan 8.240 nan 0.000 0.451 73 L N 2.787 123.746 121.223 -0.440 0.000 2.298 73 L HA 0.755 5.095 4.340 0.000 0.000 0.284 73 L C -0.506 176.229 176.870 -0.225 0.000 1.013 73 L CA 0.118 54.511 54.840 -0.745 0.000 0.824 73 L CB 1.317 42.324 42.059 -1.752 0.000 1.221 73 L HN 0.584 nan 8.230 nan 0.000 0.418 74 S N 5.420 121.034 115.700 -0.143 0.000 2.578 74 S HA 0.743 5.213 4.470 0.000 0.000 0.301 74 S C -0.564 173.965 174.600 -0.119 0.000 1.091 74 S CA -0.487 57.657 58.200 -0.094 0.000 1.032 74 S CB 1.450 64.594 63.200 -0.093 0.000 1.064 74 S HN 0.535 nan 8.310 nan 0.000 0.508 75 I N 2.722 123.187 120.570 -0.175 0.000 2.468 75 I HA 0.307 4.477 4.170 0.000 0.000 0.285 75 I C -1.012 174.950 176.117 -0.257 0.000 1.039 75 I CA -0.748 60.349 61.300 -0.340 0.000 1.074 75 I CB 1.771 39.540 38.000 -0.386 0.000 1.228 75 I HN 0.452 nan 8.210 nan 0.000 0.436 76 N N 3.353 121.907 118.700 -0.243 0.000 2.514 76 N HA 0.174 4.914 4.740 0.000 0.000 0.277 76 N C 0.184 175.595 175.510 -0.165 0.000 1.126 76 N CA 0.292 53.243 53.050 -0.165 0.000 0.978 76 N CB 1.016 39.429 38.487 -0.123 0.000 1.106 76 N HN 0.604 nan 8.380 nan 0.000 0.461 77 S N 0.560 116.186 115.700 -0.124 0.000 3.386 77 S HA -0.148 4.322 4.470 0.000 0.000 0.403 77 S C -0.083 174.447 174.600 -0.117 0.000 0.893 77 S CA -0.364 57.775 58.200 -0.103 0.000 1.336 77 S CB -1.075 62.075 63.200 -0.083 0.000 0.925 77 S HN 0.351 nan 8.310 nan 0.000 0.589 78 V N 4.191 124.036 119.914 -0.115 0.000 2.999 78 V HA 0.384 4.504 4.120 0.000 0.000 0.307 78 V C 0.696 176.754 176.094 -0.060 0.000 1.084 78 V CA 1.090 63.330 62.300 -0.100 0.000 1.155 78 V CB 0.924 32.699 31.823 -0.080 0.000 0.975 78 V HN 0.857 nan 8.190 nan 0.000 0.490 79 E N 1.285 121.467 120.200 -0.030 0.000 2.412 79 E HA 0.410 4.760 4.350 0.000 0.000 0.279 79 E C 0.348 176.957 176.600 0.015 0.000 0.984 79 E CA -0.493 55.899 56.400 -0.013 0.000 0.788 79 E CB 1.410 31.101 29.700 -0.015 0.000 1.277 79 E HN 0.235 nan 8.360 nan 0.000 0.455 80 S N 0.686 116.385 115.700 -0.000 0.000 2.414 80 S HA -0.352 4.118 4.470 0.000 0.000 0.241 80 S C 1.532 176.150 174.600 0.030 0.000 1.079 80 S CA 2.388 60.589 58.200 0.001 0.000 1.087 80 S CB -0.663 62.524 63.200 -0.022 0.000 0.927 80 S HN 0.753 nan 8.310 nan 0.000 0.456 81 E N 1.000 121.227 120.200 0.044 0.000 2.333 81 E HA -0.161 4.189 4.350 0.000 0.000 0.198 81 E C 0.538 177.216 176.600 0.130 0.000 1.007 81 E CA 1.245 57.687 56.400 0.069 0.000 0.845 81 E CB -0.249 29.495 29.700 0.072 0.000 0.766 81 E HN 0.413 nan 8.360 nan 0.000 0.507 82 D N 0.978 121.478 120.400 0.167 0.000 2.349 82 D HA 0.092 4.732 4.640 0.000 0.000 0.224 82 D C 0.377 176.865 176.300 0.314 0.000 1.029 82 D CA 0.240 54.419 54.000 0.298 0.000 0.879 82 D CB 0.071 41.030 40.800 0.265 0.000 0.906 82 D HN 0.317 nan 8.370 nan 0.000 0.528 83 I N 1.384 122.064 120.570 0.184 0.000 2.505 83 I HA 0.250 4.420 4.170 0.000 0.000 0.287 83 I C 0.631 176.831 176.117 0.138 0.000 1.104 83 I CA 0.078 61.477 61.300 0.166 0.000 1.387 83 I CB 0.446 38.489 38.000 0.072 0.000 1.404 83 I HN -0.075 nan 8.210 nan 0.000 0.528 84 A N 5.840 128.769 122.820 0.182 0.000 2.375 84 A HA 0.393 4.713 4.320 0.000 0.000 0.299 84 A C -1.491 176.118 177.584 0.042 0.000 1.044 84 A CA -0.844 51.209 52.037 0.026 0.000 0.585 84 A CB 0.747 19.646 19.000 -0.168 0.000 1.438 84 A HN 0.656 nan 8.150 nan 0.000 0.574 85 N N -0.541 118.095 118.700 -0.107 0.000 2.443 85 N HA 0.615 5.355 4.740 0.000 0.000 0.295 85 N C -1.907 173.407 175.510 -0.327 0.000 1.076 85 N CA -0.061 52.934 53.050 -0.092 0.000 0.919 85 N CB 1.082 39.546 38.487 -0.039 0.000 1.176 85 N HN 0.472 nan 8.380 nan 0.000 0.487 86 Y N 1.732 121.905 120.300 -0.212 0.000 2.331 86 Y HA 0.360 4.910 4.550 0.000 0.000 0.334 86 Y C -0.930 174.893 175.900 -0.128 0.000 0.960 86 Y CA -0.635 57.375 58.100 -0.149 0.000 1.130 86 Y CB 0.776 38.952 38.460 -0.473 0.000 1.164 86 Y HN 0.438 nan 8.280 nan 0.000 0.458 87 Y N 1.784 122.254 120.300 0.284 0.000 2.429 87 Y HA 0.594 5.144 4.550 0.000 0.000 0.342 87 Y C 0.222 176.220 175.900 0.163 0.000 1.004 87 Y CA -1.445 56.788 58.100 0.221 0.000 1.075 87 Y CB 1.348 39.885 38.460 0.127 0.000 1.214 87 Y HN 0.705 nan 8.280 nan 0.000 0.455 88 C N 1.556 120.840 119.300 -0.027 0.000 2.399 88 C HA 0.830 5.290 4.460 0.000 0.000 0.348 88 C C -0.656 174.236 174.990 -0.163 0.000 1.183 88 C CA -0.683 57.991 59.018 -0.574 0.000 2.023 88 C CB 1.470 28.485 27.740 -1.208 0.000 2.361 88 C HN 0.857 nan 8.230 nan 0.000 0.521 89 Q N 1.464 121.081 119.800 -0.305 0.000 2.309 89 Q HA 0.464 4.804 4.340 0.000 0.000 0.273 89 Q C -1.682 174.009 176.000 -0.516 0.000 1.040 89 Q CA -0.002 55.591 55.803 -0.349 0.000 0.834 89 Q CB 2.420 31.031 28.738 -0.211 0.000 1.345 89 Q HN 1.004 nan 8.270 nan 0.000 0.414 90 Q N 0.711 120.196 119.800 -0.525 0.000 2.309 90 Q HA 0.593 4.933 4.340 0.000 0.000 0.264 90 Q C -0.600 175.073 176.000 -0.546 0.000 1.008 90 Q CA -0.402 55.076 55.803 -0.541 0.000 0.853 90 Q CB 1.897 30.393 28.738 -0.402 0.000 1.314 90 Q HN 0.519 nan 8.270 nan 0.000 0.448 91 S N 0.741 116.108 115.700 -0.555 0.000 2.855 91 S HA 0.180 4.650 4.470 0.000 0.000 0.249 91 S C 0.371 174.908 174.600 -0.105 0.000 1.033 91 S CA -0.136 57.700 58.200 -0.607 0.000 1.038 91 S CB -0.245 62.451 63.200 -0.840 0.000 0.960 91 S HN 0.687 nan 8.310 nan 0.000 0.548 92 N N 2.070 120.723 118.700 -0.079 0.000 2.207 92 N HA 0.087 4.827 4.740 0.000 0.000 0.182 92 N C 0.348 175.923 175.510 0.108 0.000 1.020 92 N CA 0.878 53.942 53.050 0.024 0.000 0.858 92 N CB 0.206 38.685 38.487 -0.012 0.000 0.991 92 N HN 0.408 nan 8.380 nan 0.000 0.427 93 R N -1.216 119.355 120.500 0.118 0.000 2.686 93 R HA 0.202 4.542 4.340 0.000 0.000 0.283 93 R C -1.612 174.811 176.300 0.206 0.000 0.978 93 R CA -0.861 55.334 56.100 0.159 0.000 0.897 93 R CB 1.272 31.633 30.300 0.101 0.000 1.192 93 R HN 0.137 nan 8.270 nan 0.000 0.457 94 W N 5.714 127.049 121.300 0.059 0.000 2.218 94 W HA 0.247 4.907 4.660 0.000 0.000 0.326 94 W C -1.724 174.787 176.519 -0.014 0.000 1.276 94 W CA -0.834 56.502 57.345 -0.014 0.000 1.210 94 W CB 0.670 30.082 29.460 -0.080 0.000 1.143 94 W HN 0.385 nan 8.180 nan 0.000 0.563 95 P HA 0.252 nan 4.420 nan 0.000 0.281 95 P C -0.867 176.102 177.300 -0.552 0.000 1.264 95 P CA -0.351 61.841 63.100 -1.513 0.000 0.824 95 P CB 0.897 31.578 31.700 -1.699 0.000 1.092 96 F N 0.518 120.093 119.950 -0.625 0.000 2.506 96 F HA 0.175 4.702 4.527 0.000 0.000 0.351 96 F C 1.423 176.934 175.800 -0.482 0.000 1.136 96 F CA 0.142 57.872 58.000 -0.449 0.000 1.298 96 F CB 0.811 39.567 39.000 -0.407 0.000 1.145 96 F HN 0.335 nan 8.300 nan 0.000 0.593 97 T N -0.440 113.933 114.554 -0.300 0.000 2.896 97 T HA 0.628 4.978 4.350 0.000 0.000 0.297 97 T C -1.056 173.373 174.700 -0.451 0.000 1.108 97 T CA -0.874 61.043 62.100 -0.305 0.000 1.004 97 T CB 1.927 70.698 68.868 -0.163 0.000 1.159 97 T HN 0.240 nan 8.240 nan 0.000 0.499 98 F N 0.057 119.953 119.950 -0.091 0.000 2.556 98 F HA 0.733 5.260 4.527 0.000 0.000 0.327 98 F C 1.125 176.913 175.800 -0.021 0.000 1.059 98 F CA -0.532 57.425 58.000 -0.072 0.000 0.953 98 F CB 1.805 40.751 39.000 -0.090 0.000 1.227 98 F HN 1.021 nan 8.300 nan 0.000 0.478 99 G N -0.272 108.675 108.800 0.245 0.000 2.537 99 G HA2 0.355 4.315 3.960 0.000 0.000 0.273 99 G HA3 0.355 4.315 3.960 0.000 0.000 0.273 99 G C 0.647 175.694 174.900 0.246 0.000 1.189 99 G CA -0.087 45.108 45.100 0.158 0.000 0.881 99 G HN 0.754 nan 8.290 nan 0.000 0.535 100 S N -0.549 115.244 115.700 0.155 0.000 2.474 100 S HA 0.321 4.791 4.470 0.000 0.000 0.235 100 S C 1.321 175.976 174.600 0.091 0.000 0.997 100 S CA 0.738 59.026 58.200 0.148 0.000 0.949 100 S CB -0.645 62.610 63.200 0.091 0.000 0.766 100 S HN 2.443 nan 8.310 nan 0.000 0.517 101 G N -0.821 107.949 108.800 -0.049 0.000 2.675 101 G HA2 0.107 4.067 3.960 0.000 0.000 0.686 101 G HA3 0.107 4.067 3.960 0.000 0.000 0.686 101 G C -0.692 174.115 174.900 -0.156 0.000 1.215 101 G CA -0.529 44.293 45.100 -0.463 0.000 0.777 101 G HN 0.550 nan 8.290 nan 0.000 0.638 102 T N 1.355 115.857 114.554 -0.087 0.000 2.928 102 T HA 0.544 4.894 4.350 0.000 0.000 0.296 102 T C 0.108 174.944 174.700 0.226 0.000 1.000 102 T CA -0.561 61.630 62.100 0.151 0.000 0.989 102 T CB 1.682 70.778 68.868 0.380 0.000 1.005 102 T HN 0.805 nan 8.240 nan 0.000 0.442 103 K N 3.327 123.843 120.400 0.193 0.000 2.234 103 K HA 0.557 4.877 4.320 0.000 0.000 0.282 103 K C -0.655 176.126 176.600 0.302 0.000 1.039 103 K CA -0.770 55.653 56.287 0.227 0.000 0.928 103 K CB 0.646 33.230 32.500 0.140 0.000 1.039 103 K HN 0.348 nan 8.250 nan 0.000 0.470 104 L N 3.350 124.804 121.223 0.386 0.000 2.307 104 L HA 0.376 4.716 4.340 0.000 0.000 0.282 104 L C -0.906 176.087 176.870 0.206 0.000 1.051 104 L CA 0.294 55.329 54.840 0.324 0.000 0.804 104 L CB 1.242 43.572 42.059 0.451 0.000 1.197 104 L HN 0.859 nan 8.230 nan 0.000 0.431 105 E N 4.933 125.218 120.200 0.141 0.000 2.246 105 E HA 0.455 4.805 4.350 0.000 0.000 0.266 105 E C -1.492 175.172 176.600 0.107 0.000 0.880 105 E CA -0.596 55.887 56.400 0.139 0.000 0.762 105 E CB 1.387 31.178 29.700 0.151 0.000 1.180 105 E HN 0.667 nan 8.360 nan 0.000 0.416 106 I N 3.820 124.452 120.570 0.103 0.000 2.392 106 I HA 0.290 4.460 4.170 0.000 0.000 0.295 106 I C -0.116 176.040 176.117 0.066 0.000 0.985 106 I CA -0.787 60.544 61.300 0.051 0.000 1.221 106 I CB 1.529 39.531 38.000 0.003 0.000 1.366 106 I HN 0.309 nan 8.210 nan 0.000 0.467 107 K N 7.162 127.581 120.400 0.031 0.000 2.268 107 K HA 0.363 4.684 4.320 0.000 0.000 0.276 107 K C -0.357 176.144 176.600 -0.165 0.000 1.080 107 K CA -0.574 55.735 56.287 0.037 0.000 0.910 107 K CB 0.989 33.550 32.500 0.103 0.000 1.163 107 K HN 0.589 nan 8.250 nan 0.000 0.465 108 R N 0.884 121.054 120.500 -0.550 0.000 2.810 108 R HA 0.679 5.019 4.340 0.000 0.000 0.245 108 R C -0.414 175.644 176.300 -0.405 0.000 1.168 108 R CA -0.965 54.845 56.100 -0.484 0.000 1.096 108 R CB 0.546 30.537 30.300 -0.516 0.000 1.259 108 R HN 0.352 nan 8.270 nan 0.000 0.518 109 A N 0.997 123.704 122.820 -0.187 0.000 2.407 109 A HA 0.144 4.464 4.320 0.000 0.000 0.248 109 A C -0.483 177.158 177.584 0.095 0.000 1.082 109 A CA -0.455 51.571 52.037 -0.018 0.000 0.785 109 A CB -0.050 18.950 19.000 -0.000 0.000 1.020 109 A HN 0.733 nan 8.150 nan 0.000 0.489 110 D N 0.314 120.853 120.400 0.231 0.000 2.419 110 D HA 0.409 5.049 4.640 0.000 0.000 0.236 110 D C 0.101 176.562 176.300 0.268 0.000 1.165 110 D CA 1.489 55.703 54.000 0.356 0.000 0.882 110 D CB 0.910 41.876 40.800 0.276 0.000 1.201 110 D HN 0.756 nan 8.370 nan 0.000 0.443 111 A N 0.711 123.726 122.820 0.324 0.000 2.465 111 A HA 0.612 4.932 4.320 0.000 0.000 0.292 111 A C -0.472 177.190 177.584 0.130 0.000 1.041 111 A CA -0.662 51.496 52.037 0.202 0.000 0.718 111 A CB 1.390 20.496 19.000 0.177 0.000 1.266 111 A HN 0.545 nan 8.150 nan 0.000 0.403 112 A N 4.068 126.920 122.820 0.054 0.000 2.407 112 A HA 0.702 5.022 4.320 0.000 0.000 0.248 112 A C -2.035 175.523 177.584 -0.044 0.000 1.082 112 A CA -1.131 50.858 52.037 -0.080 0.000 0.785 112 A CB -0.318 18.683 19.000 0.001 0.000 1.020 112 A HN 0.625 nan 8.150 nan 0.000 0.489 113 P HA 0.170 nan 4.420 nan 0.000 0.274 113 P C -0.505 176.838 177.300 0.071 0.000 1.231 113 P CA 0.054 63.208 63.100 0.090 0.000 0.790 113 P CB 0.655 32.346 31.700 -0.015 0.000 0.951 114 T N 1.648 116.273 114.554 0.119 0.000 2.743 114 T HA 0.320 4.670 4.350 0.000 0.000 0.292 114 T C 0.126 174.893 174.700 0.111 0.000 0.972 114 T CA -0.329 61.824 62.100 0.089 0.000 0.967 114 T CB 0.359 69.279 68.868 0.088 0.000 0.926 114 T HN 0.092 nan 8.240 nan 0.000 0.459 115 V N 3.278 123.233 119.914 0.067 0.000 2.612 115 V HA 0.704 4.824 4.120 0.000 0.000 0.301 115 V C 0.114 176.231 176.094 0.038 0.000 1.046 115 V CA -0.643 61.694 62.300 0.062 0.000 0.946 115 V CB 1.861 33.680 31.823 -0.007 0.000 1.003 115 V HN 0.930 nan 8.190 nan 0.000 0.459 116 S N 3.749 119.476 115.700 0.045 0.000 2.546 116 S HA 0.659 5.129 4.470 0.000 0.000 0.272 116 S C -0.824 173.609 174.600 -0.279 0.000 1.140 116 S CA -0.391 57.730 58.200 -0.131 0.000 0.920 116 S CB 1.908 65.105 63.200 -0.006 0.000 1.083 116 S HN 0.690 nan 8.310 nan 0.000 0.476 117 I N 2.548 122.832 120.570 -0.477 0.000 2.603 117 I HA 0.707 4.877 4.170 0.000 0.000 0.300 117 I C -1.915 173.821 176.117 -0.636 0.000 1.017 117 I CA -1.079 60.038 61.300 -0.305 0.000 1.098 117 I CB 1.072 39.062 38.000 -0.016 0.000 1.279 117 I HN 0.584 nan 8.210 nan 0.000 0.437 118 F N 6.263 126.161 119.950 -0.087 0.000 2.547 118 F HA 0.555 5.082 4.527 0.000 0.000 0.316 118 F C -2.403 173.186 175.800 -0.351 0.000 1.121 118 F CA -2.310 55.556 58.000 -0.224 0.000 0.911 118 F CB 1.388 40.254 39.000 -0.223 0.000 1.179 118 F HN 0.222 nan 8.300 nan 0.000 0.443 119 P HA 0.209 nan 4.420 nan 0.000 0.277 119 P C -2.457 174.649 177.300 -0.323 0.000 1.240 119 P CA -1.161 61.476 63.100 -0.772 0.000 0.798 119 P CB 0.106 31.213 31.700 -0.989 0.000 0.979 120 P HA -0.010 nan 4.420 nan 0.000 0.268 120 P C -0.317 176.872 177.300 -0.186 0.000 1.208 120 P CA 0.133 63.063 63.100 -0.283 0.000 0.777 120 P CB 0.341 31.764 31.700 -0.462 0.000 0.875 121 S N 0.146 115.762 115.700 -0.139 0.000 2.592 121 S HA 0.106 4.576 4.470 0.000 0.000 0.271 121 S C 1.560 176.119 174.600 -0.068 0.000 1.326 121 S CA 0.007 58.153 58.200 -0.090 0.000 1.024 121 S CB 0.387 63.540 63.200 -0.078 0.000 0.921 121 S HN 0.553 nan 8.310 nan 0.000 0.527 122 S N 1.234 116.910 115.700 -0.040 0.000 2.399 122 S HA -0.169 4.301 4.470 0.000 0.000 0.231 122 S C 1.271 175.858 174.600 -0.022 0.000 1.022 122 S CA 1.151 59.340 58.200 -0.019 0.000 0.983 122 S CB -0.773 62.423 63.200 -0.007 0.000 0.803 122 S HN 0.804 nan 8.310 nan 0.000 0.480 123 E N 1.565 121.747 120.200 -0.030 0.000 2.106 123 E HA -0.124 4.226 4.350 0.000 0.000 0.192 123 E C 2.223 178.802 176.600 -0.035 0.000 0.984 123 E CA 1.307 57.690 56.400 -0.028 0.000 0.806 123 E CB -0.350 29.332 29.700 -0.030 0.000 0.750 123 E HN 0.801 nan 8.360 nan 0.000 0.458 124 Q N 0.519 120.288 119.800 -0.052 0.000 2.020 124 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 124 Q C 2.130 178.098 176.000 -0.053 0.000 0.974 124 Q CA 1.002 56.768 55.803 -0.062 0.000 0.829 124 Q CB -0.103 28.580 28.738 -0.092 0.000 0.894 124 Q HN 0.289 nan 8.270 nan 0.000 0.433 125 L N 0.414 121.605 121.223 -0.053 0.000 2.081 125 L HA -0.221 4.119 4.340 0.000 0.000 0.212 125 L C 2.424 179.293 176.870 -0.002 0.000 1.080 125 L CA 1.635 56.462 54.840 -0.022 0.000 0.754 125 L CB -0.634 41.430 42.059 0.009 0.000 0.893 125 L HN 0.300 nan 8.230 nan 0.000 0.433 126 T N -1.028 113.522 114.554 -0.006 0.000 2.946 126 T HA -0.124 4.226 4.350 0.000 0.000 0.271 126 T C 1.679 176.377 174.700 -0.004 0.000 1.104 126 T CA 1.449 63.548 62.100 -0.001 0.000 1.114 126 T CB -0.206 68.659 68.868 -0.004 0.000 0.867 126 T HN 0.534 nan 8.240 nan 0.000 0.513 127 S N -0.152 115.542 115.700 -0.011 0.000 2.582 127 S HA 0.465 4.935 4.470 0.000 0.000 0.234 127 S C 1.550 176.145 174.600 -0.009 0.000 0.961 127 S CA 0.191 58.384 58.200 -0.012 0.000 0.953 127 S CB 0.125 63.313 63.200 -0.019 0.000 0.800 127 S HN 0.590 nan 8.310 nan 0.000 0.471 128 G N -0.183 108.616 108.800 -0.002 0.000 2.143 128 G HA2 -0.030 3.930 3.960 0.000 0.000 0.248 128 G HA3 -0.030 3.930 3.960 0.000 0.000 0.248 128 G C 0.299 175.199 174.900 -0.001 0.000 0.991 128 G CA -0.172 44.931 45.100 0.006 0.000 0.689 128 G HN 1.226 nan 8.290 nan 0.000 0.522 129 G N -1.495 107.293 108.800 -0.021 0.000 2.605 129 G HA2 1.010 4.970 3.960 0.000 0.000 0.296 129 G HA3 1.010 4.970 3.960 0.000 0.000 0.296 129 G C -0.662 174.183 174.900 -0.090 0.000 1.304 129 G CA 0.029 45.103 45.100 -0.043 0.000 0.941 129 G HN 1.761 nan 8.290 nan 0.000 0.475 130 A N 0.050 122.786 122.820 -0.139 0.000 2.491 130 A HA 0.761 5.081 4.320 0.000 0.000 0.293 130 A C -0.647 176.771 177.584 -0.277 0.000 1.047 130 A CA -0.464 51.400 52.037 -0.287 0.000 0.735 130 A CB 1.468 20.176 19.000 -0.487 0.000 1.281 130 A HN 1.019 nan 8.150 nan 0.000 0.398 131 S N 0.840 116.374 115.700 -0.276 0.000 2.561 131 S HA 0.597 5.067 4.470 0.000 0.000 0.303 131 S C -0.532 173.937 174.600 -0.218 0.000 1.110 131 S CA -0.527 57.540 58.200 -0.222 0.000 1.034 131 S CB 1.628 64.733 63.200 -0.159 0.000 1.010 131 S HN 0.767 nan 8.310 nan 0.000 0.482 132 V N 3.793 123.595 119.914 -0.187 0.000 2.370 132 V HA 0.452 4.572 4.120 0.000 0.000 0.279 132 V C -0.174 175.977 176.094 0.094 0.000 1.029 132 V CA -0.596 61.694 62.300 -0.017 0.000 0.870 132 V CB 1.316 33.200 31.823 0.101 0.000 0.984 132 V HN 0.672 nan 8.190 nan 0.000 0.451 133 V N 4.233 124.229 119.914 0.137 0.000 2.483 133 V HA 0.479 4.599 4.120 0.000 0.000 0.295 133 V C -0.117 176.084 176.094 0.178 0.000 1.035 133 V CA -0.432 61.920 62.300 0.088 0.000 0.896 133 V CB 1.795 33.493 31.823 -0.208 0.000 0.986 133 V HN 1.010 nan 8.190 nan 0.000 0.447 134 C N 5.984 125.365 119.300 0.135 0.000 2.498 134 C HA 0.797 5.257 4.460 0.000 0.000 0.316 134 C C -1.150 173.884 174.990 0.073 0.000 1.209 134 C CA -0.598 58.457 59.018 0.062 0.000 1.518 134 C CB 0.562 28.293 27.740 -0.015 0.000 2.147 134 C HN 0.672 nan 8.230 nan 0.000 0.483 135 F N 5.951 126.027 119.950 0.209 0.000 2.482 135 F HA 0.634 5.161 4.527 0.000 0.000 0.331 135 F C -0.153 175.725 175.800 0.130 0.000 1.115 135 F CA -1.292 56.812 58.000 0.174 0.000 0.955 135 F CB 1.596 40.730 39.000 0.223 0.000 1.136 135 F HN 0.203 nan 8.300 nan 0.000 0.452 136 L N 4.078 125.519 121.223 0.363 0.000 2.356 136 L HA 0.370 4.710 4.340 0.000 0.000 0.264 136 L C -0.471 176.664 176.870 0.441 0.000 1.029 136 L CA -0.257 54.770 54.840 0.313 0.000 0.897 136 L CB 0.436 42.628 42.059 0.222 0.000 1.256 136 L HN 0.636 nan 8.230 nan 0.000 0.444 137 N N 3.328 122.211 118.700 0.305 0.000 2.456 137 N HA 0.311 5.051 4.740 0.000 0.000 0.296 137 N C -0.098 175.499 175.510 0.145 0.000 1.102 137 N CA -0.756 52.395 53.050 0.170 0.000 0.924 137 N CB 0.998 39.524 38.487 0.065 0.000 1.186 137 N HN 0.391 nan 8.380 nan 0.000 0.492 138 N N 1.259 119.944 118.700 -0.024 0.000 2.667 138 N HA -0.195 4.545 4.740 0.000 0.000 0.263 138 N C -1.305 174.234 175.510 0.048 0.000 1.038 138 N CA 0.932 53.954 53.050 -0.047 0.000 0.749 138 N CB -1.134 37.352 38.487 -0.003 0.000 0.892 138 N HN 0.379 nan 8.380 nan 0.000 0.546 139 F N -0.929 119.094 119.950 0.121 0.000 2.594 139 F HA 0.837 5.364 4.527 0.000 0.000 0.335 139 F C -0.462 175.532 175.800 0.325 0.000 1.058 139 F CA -1.436 56.614 58.000 0.084 0.000 0.981 139 F CB 1.171 40.081 39.000 -0.150 0.000 1.289 139 F HN 0.041 nan 8.300 nan 0.000 0.490 140 Y N 1.626 122.228 120.300 0.504 0.000 2.409 140 Y HA 0.418 4.968 4.550 0.000 0.000 0.321 140 Y C -3.003 173.175 175.900 0.464 0.000 1.209 140 Y CA -2.227 56.153 58.100 0.467 0.000 1.086 140 Y CB 1.992 40.628 38.460 0.293 0.000 1.320 140 Y HN 0.572 nan 8.280 nan 0.000 0.440 141 P HA 0.021 nan 4.420 nan 0.000 0.272 141 P C -0.353 176.859 177.300 -0.147 0.000 1.254 141 P CA 0.125 62.808 63.100 -0.695 0.000 0.795 141 P CB 0.900 32.300 31.700 -0.499 0.000 1.022 142 K N -0.692 119.412 120.400 -0.493 0.000 2.432 142 K HA 0.031 4.351 4.320 0.000 0.000 0.196 142 K C -0.077 176.543 176.600 0.032 0.000 1.038 142 K CA 0.450 56.555 56.287 -0.303 0.000 0.986 142 K CB -0.283 31.503 32.500 -1.190 0.000 0.782 142 K HN 0.260 nan 8.250 nan 0.000 0.485 143 D N 1.971 122.305 120.400 -0.110 0.000 2.371 143 D HA 0.219 4.859 4.640 0.000 0.000 0.256 143 D C -0.313 175.938 176.300 -0.081 0.000 1.193 143 D CA 0.326 54.259 54.000 -0.111 0.000 0.881 143 D CB 1.237 41.934 40.800 -0.171 0.000 1.143 143 D HN 0.251 nan 8.370 nan 0.000 0.473 144 I N 1.473 122.025 120.570 -0.030 0.000 2.882 144 I HA 0.188 4.358 4.170 0.000 0.000 0.298 144 I C -1.765 174.372 176.117 0.033 0.000 1.462 144 I CA -0.728 60.536 61.300 -0.060 0.000 1.000 144 I CB 2.183 40.005 38.000 -0.297 0.000 1.340 144 I HN 0.140 nan 8.210 nan 0.000 0.462 145 N N 4.497 123.201 118.700 0.008 0.000 2.238 145 N HA 0.542 5.282 4.740 0.000 0.000 0.302 145 N C -1.664 173.858 175.510 0.020 0.000 1.072 145 N CA -0.382 52.699 53.050 0.051 0.000 0.792 145 N CB 3.106 41.609 38.487 0.027 0.000 1.425 145 N HN 0.293 nan 8.380 nan 0.000 0.478 146 V N 1.291 121.235 119.914 0.051 0.000 2.540 146 V HA 0.459 4.579 4.120 0.000 0.000 0.302 146 V C -0.724 175.363 176.094 -0.011 0.000 1.035 146 V CA -0.576 61.710 62.300 -0.023 0.000 0.873 146 V CB 1.746 33.559 31.823 -0.017 0.000 0.992 146 V HN 0.592 nan 8.190 nan 0.000 0.428 147 K N 5.413 125.748 120.400 -0.109 0.000 2.324 147 K HA 0.492 4.812 4.320 0.000 0.000 0.253 147 K C -1.854 174.650 176.600 -0.160 0.000 0.932 147 K CA -0.629 55.634 56.287 -0.040 0.000 0.799 147 K CB 1.620 34.106 32.500 -0.023 0.000 1.154 147 K HN 0.686 nan 8.250 nan 0.000 0.425 148 W N 2.601 123.904 121.300 0.005 0.000 2.570 148 W HA 0.466 5.126 4.660 0.000 0.000 0.337 148 W C -0.430 176.069 176.519 -0.033 0.000 1.067 148 W CA -0.519 56.825 57.345 -0.001 0.000 1.229 148 W CB 1.643 31.111 29.460 0.014 0.000 1.355 148 W HN 0.298 nan 8.180 nan 0.000 0.555 149 K N 3.191 123.708 120.400 0.194 0.000 2.513 149 K HA 0.512 4.832 4.320 0.000 0.000 0.251 149 K C -1.266 175.304 176.600 -0.050 0.000 0.939 149 K CA -0.727 55.584 56.287 0.040 0.000 0.793 149 K CB 2.165 34.655 32.500 -0.018 0.000 1.241 149 K HN 0.347 nan 8.250 nan 0.000 0.431 150 I N 2.646 123.109 120.570 -0.179 0.000 2.378 150 I HA 0.138 4.308 4.170 0.000 0.000 0.291 150 I C -0.345 175.583 176.117 -0.314 0.000 0.992 150 I CA -0.491 60.546 61.300 -0.438 0.000 1.154 150 I CB 1.578 39.174 38.000 -0.674 0.000 1.315 150 I HN 0.684 nan 8.210 nan 0.000 0.448 151 D N 5.661 125.883 120.400 -0.297 0.000 2.686 151 D HA -0.211 4.429 4.640 0.000 0.000 0.235 151 D C 1.161 177.399 176.300 -0.104 0.000 1.160 151 D CA 1.490 55.395 54.000 -0.157 0.000 0.645 151 D CB -0.777 39.973 40.800 -0.084 0.000 1.039 151 D HN 1.161 nan 8.370 nan 0.000 0.423 152 G N -1.292 107.448 108.800 -0.101 0.000 2.304 152 G HA2 -0.337 3.623 3.960 0.000 0.000 0.252 152 G HA3 -0.337 3.623 3.960 0.000 0.000 0.252 152 G C 0.447 175.315 174.900 -0.054 0.000 1.014 152 G CA 0.557 45.617 45.100 -0.066 0.000 0.619 152 G HN 0.576 nan 8.290 nan 0.000 0.525 153 S N 0.881 116.543 115.700 -0.064 0.000 2.480 153 S HA 0.502 4.972 4.470 0.000 0.000 0.286 153 S C 0.142 174.721 174.600 -0.036 0.000 1.180 153 S CA -0.381 57.792 58.200 -0.044 0.000 1.075 153 S CB 1.957 65.132 63.200 -0.041 0.000 0.996 153 S HN 0.548 nan 8.310 nan 0.000 0.487 154 E N 1.626 121.820 120.200 -0.010 0.000 2.481 154 E HA 0.003 4.353 4.350 0.000 0.000 0.263 154 E C -0.078 176.536 176.600 0.023 0.000 0.992 154 E CA 0.098 56.510 56.400 0.020 0.000 0.938 154 E CB 0.449 30.164 29.700 0.025 0.000 0.933 154 E HN 0.318 nan 8.360 nan 0.000 0.453 155 R N 2.561 123.102 120.500 0.068 0.000 2.621 155 R HA 0.188 4.528 4.340 0.000 0.000 0.292 155 R C -0.363 175.984 176.300 0.078 0.000 0.969 155 R CA -0.112 56.016 56.100 0.046 0.000 0.887 155 R CB 1.229 31.541 30.300 0.020 0.000 1.180 155 R HN 0.677 nan 8.270 nan 0.000 0.450 156 Q N 1.242 121.062 119.800 0.033 0.000 2.254 156 Q HA 0.311 4.651 4.340 0.000 0.000 0.259 156 Q C -0.344 175.655 176.000 -0.003 0.000 0.815 156 Q CA -0.323 55.503 55.803 0.039 0.000 0.961 156 Q CB 0.660 29.426 28.738 0.047 0.000 1.140 156 Q HN 0.515 nan 8.270 nan 0.000 0.502 157 N N 0.687 119.374 118.700 -0.021 0.000 2.525 157 N HA 0.152 4.892 4.740 0.000 0.000 0.271 157 N C 0.788 176.253 175.510 -0.075 0.000 1.194 157 N CA 1.228 54.259 53.050 -0.032 0.000 0.964 157 N CB 1.076 39.552 38.487 -0.018 0.000 1.126 157 N HN 0.388 nan 8.380 nan 0.000 0.452 158 G N -0.237 108.521 108.800 -0.070 0.000 2.155 158 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 158 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 158 G C -0.243 174.557 174.900 -0.167 0.000 0.983 158 G CA 0.182 45.220 45.100 -0.103 0.000 0.676 158 G HN 0.445 nan 8.290 nan 0.000 0.528 159 V N 1.349 121.173 119.914 -0.150 0.000 2.370 159 V HA 0.648 4.768 4.120 0.000 0.000 0.279 159 V C 0.501 176.560 176.094 -0.058 0.000 1.029 159 V CA -0.511 61.683 62.300 -0.177 0.000 0.870 159 V CB 1.569 33.299 31.823 -0.155 0.000 0.984 159 V HN 0.297 nan 8.190 nan 0.000 0.451 160 L N 5.566 126.753 121.223 -0.061 0.000 2.356 160 L HA 0.614 4.954 4.340 0.000 0.000 0.277 160 L C -0.290 176.549 176.870 -0.052 0.000 0.996 160 L CA -0.489 54.335 54.840 -0.027 0.000 0.822 160 L CB 1.871 43.911 42.059 -0.031 0.000 1.256 160 L HN 0.561 nan 8.230 nan 0.000 0.413 161 N N 1.244 119.875 118.700 -0.115 0.000 2.443 161 N HA 0.557 5.297 4.740 0.000 0.000 0.293 161 N C -0.990 174.160 175.510 -0.599 0.000 1.159 161 N CA -0.443 52.374 53.050 -0.388 0.000 0.904 161 N CB 2.244 40.383 38.487 -0.580 0.000 1.214 161 N HN 0.445 nan 8.380 nan 0.000 0.513 162 S N 0.061 115.298 115.700 -0.771 0.000 2.546 162 S HA 0.619 5.089 4.470 0.000 0.000 0.272 162 S C -1.928 172.376 174.600 -0.494 0.000 1.140 162 S CA -0.745 57.184 58.200 -0.450 0.000 0.920 162 S CB 0.708 63.841 63.200 -0.113 0.000 1.083 162 S HN 0.424 nan 8.310 nan 0.000 0.476 163 W N 2.851 124.235 121.300 0.140 0.000 2.736 163 W HA 0.397 5.057 4.660 0.000 0.000 0.335 163 W C 0.157 176.752 176.519 0.127 0.000 1.059 163 W CA -0.799 56.644 57.345 0.164 0.000 1.226 163 W CB 1.666 31.233 29.460 0.179 0.000 1.416 163 W HN 0.770 nan 8.180 nan 0.000 0.505 164 T N -1.221 113.517 114.554 0.307 0.000 2.922 164 T HA 0.294 4.644 4.350 0.000 0.000 0.285 164 T C -0.202 174.615 174.700 0.196 0.000 1.005 164 T CA -0.499 61.705 62.100 0.174 0.000 1.061 164 T CB 1.797 70.697 68.868 0.053 0.000 1.007 164 T HN 0.131 nan 8.240 nan 0.000 0.502 165 D N 0.702 121.169 120.400 0.111 0.000 2.371 165 D HA 0.166 4.806 4.640 0.000 0.000 0.242 165 D C 0.373 176.597 176.300 -0.127 0.000 1.218 165 D CA -0.126 53.927 54.000 0.088 0.000 0.945 165 D CB 0.363 41.200 40.800 0.061 0.000 1.137 165 D HN 0.702 nan 8.370 nan 0.000 0.464 166 Q N 0.770 120.396 119.800 -0.291 0.000 2.283 166 Q HA -0.066 4.274 4.340 0.000 0.000 0.301 166 Q C -0.770 175.021 176.000 -0.347 0.000 1.063 166 Q CA 0.048 55.416 55.803 -0.726 0.000 0.952 166 Q CB 0.447 28.894 28.738 -0.485 0.000 1.166 166 Q HN 0.344 nan 8.270 nan 0.000 0.381 167 D N 1.275 121.459 120.400 -0.360 0.000 2.383 167 D HA -0.015 4.625 4.640 0.000 0.000 0.252 167 D C 0.605 176.829 176.300 -0.126 0.000 1.166 167 D CA 0.357 54.240 54.000 -0.194 0.000 0.879 167 D CB 0.839 41.531 40.800 -0.181 0.000 1.164 167 D HN 0.556 nan 8.370 nan 0.000 0.462 168 S N 3.279 118.934 115.700 -0.075 0.000 2.607 168 S HA -0.016 4.454 4.470 0.000 0.000 0.224 168 S C 1.204 175.785 174.600 -0.032 0.000 0.969 168 S CA 0.100 58.278 58.200 -0.036 0.000 0.927 168 S CB 0.041 63.234 63.200 -0.012 0.000 0.772 168 S HN 0.362 nan 8.310 nan 0.000 0.533 169 K N 1.847 122.217 120.400 -0.050 0.000 2.202 169 K HA 0.100 4.421 4.320 0.000 0.000 0.201 169 K C 0.731 177.304 176.600 -0.045 0.000 1.051 169 K CA 1.238 57.500 56.287 -0.041 0.000 0.977 169 K CB -0.131 32.342 32.500 -0.045 0.000 0.792 169 K HN 0.699 nan 8.250 nan 0.000 0.469 170 D N -1.619 118.742 120.400 -0.064 0.000 2.563 170 D HA 0.077 4.717 4.640 0.000 0.000 0.256 170 D C -0.381 175.866 176.300 -0.088 0.000 1.400 170 D CA -0.034 53.927 54.000 -0.065 0.000 0.800 170 D CB 0.311 41.079 40.800 -0.054 0.000 1.145 170 D HN -0.128 nan 8.370 nan 0.000 0.501 171 S N -0.485 115.151 115.700 -0.107 0.000 3.382 171 S HA -0.176 4.294 4.470 0.000 0.000 0.293 171 S C 0.665 175.193 174.600 -0.119 0.000 1.262 171 S CA 1.305 59.428 58.200 -0.128 0.000 0.969 171 S CB -2.411 60.715 63.200 -0.124 0.000 1.136 171 S HN 0.888 nan 8.310 nan 0.000 0.635 172 T N -1.444 113.031 114.554 -0.133 0.000 2.884 172 T HA 0.774 5.124 4.350 0.000 0.000 0.277 172 T C -0.283 174.228 174.700 -0.314 0.000 0.976 172 T CA -0.581 61.497 62.100 -0.037 0.000 0.956 172 T CB 0.955 69.802 68.868 -0.035 0.000 1.113 172 T HN 0.148 nan 8.240 nan 0.000 0.554 173 Y N -1.053 119.042 120.300 -0.343 0.000 2.598 173 Y HA 0.724 5.274 4.550 0.000 0.000 0.340 173 Y C 0.405 175.770 175.900 -0.892 0.000 1.038 173 Y CA -0.946 56.852 58.100 -0.502 0.000 1.100 173 Y CB 2.538 40.742 38.460 -0.426 0.000 1.281 173 Y HN 0.837 nan 8.280 nan 0.000 0.488 174 S N 1.722 117.241 115.700 -0.301 0.000 2.618 174 S HA 0.759 5.229 4.470 0.000 0.000 0.277 174 S C -1.493 173.237 174.600 0.217 0.000 1.138 174 S CA -0.910 57.229 58.200 -0.102 0.000 0.844 174 S CB 2.290 65.444 63.200 -0.076 0.000 1.127 174 S HN 0.634 nan 8.310 nan 0.000 0.474 175 M N 2.070 121.859 119.600 0.315 0.000 2.465 175 M HA 0.543 5.023 4.480 0.000 0.000 0.284 175 M C -1.810 174.585 176.300 0.159 0.000 1.212 175 M CA -0.374 55.029 55.300 0.172 0.000 0.910 175 M CB 2.010 34.737 32.600 0.212 0.000 1.725 175 M HN 0.785 nan 8.290 nan 0.000 0.477 176 S N 1.721 117.446 115.700 0.042 0.000 2.513 176 S HA 0.772 5.242 4.470 0.000 0.000 0.299 176 S C -1.008 173.616 174.600 0.040 0.000 1.087 176 S CA -0.660 57.660 58.200 0.199 0.000 1.012 176 S CB 1.970 65.350 63.200 0.299 0.000 1.044 176 S HN 0.690 nan 8.310 nan 0.000 0.485 177 S N 1.486 117.280 115.700 0.158 0.000 2.707 177 S HA 0.633 5.103 4.470 0.000 0.000 0.303 177 S C -1.124 173.682 174.600 0.344 0.000 1.132 177 S CA -0.433 57.918 58.200 0.252 0.000 1.046 177 S CB 0.892 64.341 63.200 0.415 0.000 1.004 177 S HN 0.800 nan 8.310 nan 0.000 0.483 178 T N 5.391 120.013 114.554 0.114 0.000 2.791 178 T HA 0.406 4.756 4.350 0.000 0.000 0.288 178 T C -0.787 173.749 174.700 -0.273 0.000 0.999 178 T CA -0.406 61.673 62.100 -0.035 0.000 0.952 178 T CB 0.928 69.765 68.868 -0.051 0.000 0.938 178 T HN 0.538 nan 8.240 nan 0.000 0.444 179 L N 4.451 125.333 121.223 -0.567 0.000 2.260 179 L HA 0.536 4.876 4.340 0.000 0.000 0.289 179 L C -0.234 176.420 176.870 -0.359 0.000 1.057 179 L CA 0.251 54.674 54.840 -0.696 0.000 0.811 179 L CB 0.638 41.961 42.059 -1.227 0.000 1.184 179 L HN 0.547 nan 8.230 nan 0.000 0.429 180 T N 6.859 121.268 114.554 -0.241 0.000 2.770 180 T HA 0.643 4.993 4.350 0.000 0.000 0.283 180 T C -0.213 174.426 174.700 -0.102 0.000 0.988 180 T CA -0.326 61.680 62.100 -0.156 0.000 0.957 180 T CB 0.648 69.446 68.868 -0.116 0.000 0.930 180 T HN 0.461 nan 8.240 nan 0.000 0.443 181 L N 2.019 123.199 121.223 -0.072 0.000 2.283 181 L HA 0.655 4.995 4.340 0.000 0.000 0.259 181 L C 0.956 177.835 176.870 0.016 0.000 1.027 181 L CA -1.376 53.469 54.840 0.008 0.000 0.828 181 L CB 2.046 44.170 42.059 0.107 0.000 1.380 181 L HN 0.618 nan 8.230 nan 0.000 0.425 182 T N -3.200 111.387 114.554 0.055 0.000 2.788 182 T HA 0.133 4.483 4.350 0.000 0.000 0.287 182 T C 0.825 175.584 174.700 0.100 0.000 1.007 182 T CA -0.494 61.636 62.100 0.051 0.000 1.005 182 T CB 1.411 70.309 68.868 0.050 0.000 1.012 182 T HN 0.698 nan 8.240 nan 0.000 0.530 183 K N 0.369 120.821 120.400 0.086 0.000 2.026 183 K HA -0.176 4.144 4.320 0.000 0.000 0.208 183 K C 1.511 178.217 176.600 0.176 0.000 1.048 183 K CA 1.948 58.321 56.287 0.144 0.000 0.929 183 K CB -0.420 32.137 32.500 0.094 0.000 0.713 183 K HN 0.665 nan 8.250 nan 0.000 0.439 184 D N 0.496 120.961 120.400 0.109 0.000 2.108 184 D HA -0.217 4.423 4.640 0.000 0.000 0.190 184 D C 1.787 178.149 176.300 0.103 0.000 0.995 184 D CA 1.665 55.714 54.000 0.081 0.000 0.834 184 D CB -0.305 40.525 40.800 0.050 0.000 0.967 184 D HN 0.273 nan 8.370 nan 0.000 0.446 185 E N -0.495 119.783 120.200 0.129 0.000 2.114 185 E HA -0.272 4.078 4.350 0.000 0.000 0.199 185 E C 1.989 178.778 176.600 0.315 0.000 1.008 185 E CA 1.197 57.707 56.400 0.183 0.000 0.810 185 E CB -0.512 29.295 29.700 0.178 0.000 0.739 185 E HN 0.501 nan 8.360 nan 0.000 0.456 186 Y N 1.014 121.426 120.300 0.186 0.000 2.242 186 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 186 Y C 1.833 177.876 175.900 0.239 0.000 1.137 186 Y CA 1.817 60.069 58.100 0.253 0.000 1.181 186 Y CB -0.040 38.487 38.460 0.112 0.000 0.989 186 Y HN 0.032 nan 8.280 nan 0.000 0.527 187 E N 0.938 121.154 120.200 0.028 0.000 2.204 187 E HA -0.168 4.182 4.350 0.000 0.000 0.194 187 E C 1.124 177.661 176.600 -0.106 0.000 0.989 187 E CA 1.213 57.560 56.400 -0.090 0.000 0.824 187 E CB -0.332 29.370 29.700 0.004 0.000 0.756 187 E HN 0.666 nan 8.360 nan 0.000 0.477 188 R N 0.811 121.242 120.500 -0.114 0.000 3.782 188 R HA 0.212 4.552 4.340 0.000 0.000 0.291 188 R C -0.273 175.723 176.300 -0.506 0.000 1.539 188 R CA -0.057 55.894 56.100 -0.248 0.000 1.345 188 R CB -0.075 30.072 30.300 -0.255 0.000 1.408 188 R HN -0.050 nan 8.270 nan 0.000 0.654 189 H N -0.209 118.816 119.070 -0.074 0.000 3.085 189 H HA 0.126 4.682 4.556 0.000 0.000 0.356 189 H C -0.658 174.596 175.328 -0.123 0.000 1.178 189 H CA -0.915 55.057 56.048 -0.127 0.000 1.214 189 H CB 1.938 31.590 29.762 -0.184 0.000 1.881 189 H HN 0.212 nan 8.280 nan 0.000 0.538 190 N N 0.994 119.680 118.700 -0.023 0.000 2.255 190 N HA -0.049 4.691 4.740 0.000 0.000 0.192 190 N C 0.120 175.601 175.510 -0.047 0.000 1.049 190 N CA 0.488 53.520 53.050 -0.030 0.000 0.886 190 N CB 0.442 38.906 38.487 -0.039 0.000 1.064 190 N HN 0.495 nan 8.380 nan 0.000 0.457 191 S N -0.722 114.875 115.700 -0.173 0.000 2.549 191 S HA 0.455 4.925 4.470 0.000 0.000 0.297 191 S C -1.321 173.023 174.600 -0.427 0.000 1.115 191 S CA -0.721 57.355 58.200 -0.207 0.000 1.059 191 S CB 1.236 64.354 63.200 -0.138 0.000 1.046 191 S HN 0.248 nan 8.310 nan 0.000 0.506 192 Y N 0.368 120.389 120.300 -0.466 0.000 2.425 192 Y HA 0.701 5.251 4.550 0.000 0.000 0.344 192 Y C 0.526 176.306 175.900 -0.199 0.000 0.969 192 Y CA -0.612 57.306 58.100 -0.303 0.000 1.052 192 Y CB 2.394 40.628 38.460 -0.378 0.000 1.215 192 Y HN 0.900 nan 8.280 nan 0.000 0.451 193 T N 2.107 116.701 114.554 0.067 0.000 2.909 193 T HA 0.694 5.044 4.350 0.000 0.000 0.299 193 T C -1.461 173.099 174.700 -0.235 0.000 1.073 193 T CA -0.382 61.687 62.100 -0.053 0.000 0.999 193 T CB 0.553 69.376 68.868 -0.075 0.000 1.098 193 T HN 0.719 nan 8.240 nan 0.000 0.477 194 C N 3.662 122.730 119.300 -0.387 0.000 2.417 194 C HA 0.717 5.177 4.460 0.000 0.000 0.324 194 C C -0.416 174.357 174.990 -0.363 0.000 1.240 194 C CA -0.729 57.891 59.018 -0.665 0.000 1.632 194 C CB 0.793 28.083 27.740 -0.750 0.000 2.241 194 C HN 0.914 nan 8.230 nan 0.000 0.499 195 E N 1.484 121.487 120.200 -0.328 0.000 2.218 195 E HA 0.578 4.928 4.350 0.000 0.000 0.263 195 E C -0.948 175.560 176.600 -0.153 0.000 0.879 195 E CA -0.302 55.988 56.400 -0.185 0.000 0.762 195 E CB 1.974 31.597 29.700 -0.128 0.000 1.166 195 E HN 0.747 nan 8.360 nan 0.000 0.415 196 A N 2.779 125.529 122.820 -0.117 0.000 2.258 196 A HA 0.469 4.789 4.320 0.000 0.000 0.316 196 A C -0.245 177.303 177.584 -0.060 0.000 1.279 196 A CA -0.515 51.464 52.037 -0.096 0.000 0.876 196 A CB 0.787 19.723 19.000 -0.106 0.000 1.170 196 A HN 0.460 nan 8.150 nan 0.000 0.520 197 T N 3.707 118.235 114.554 -0.044 0.000 2.749 197 T HA 0.489 4.839 4.350 0.000 0.000 0.287 197 T C -0.580 174.126 174.700 0.011 0.000 0.970 197 T CA 0.043 62.132 62.100 -0.018 0.000 0.980 197 T CB 0.068 68.920 68.868 -0.026 0.000 0.924 197 T HN 0.705 nan 8.240 nan 0.000 0.456 198 H N 2.288 121.298 119.070 -0.099 0.000 2.974 198 H HA 0.283 4.839 4.556 0.000 0.000 0.366 198 H C 0.852 176.144 175.328 -0.061 0.000 1.155 198 H CA -0.683 55.297 56.048 -0.113 0.000 1.186 198 H CB 1.733 31.392 29.762 -0.172 0.000 1.799 198 H HN 0.600 nan 8.280 nan 0.000 0.541 199 K N 1.518 121.618 120.400 -0.501 0.000 2.184 199 K HA -0.227 4.093 4.320 0.000 0.000 0.210 199 K C 1.207 177.784 176.600 -0.039 0.000 1.048 199 K CA 2.686 58.800 56.287 -0.289 0.000 0.931 199 K CB -0.225 32.031 32.500 -0.407 0.000 0.718 199 K HN 0.678 nan 8.250 nan 0.000 0.465 200 T N -2.112 112.560 114.554 0.197 0.000 3.155 200 T HA -0.008 4.342 4.350 0.000 0.000 0.264 200 T C 0.650 175.424 174.700 0.123 0.000 1.160 200 T CA 0.549 62.778 62.100 0.215 0.000 1.075 200 T CB -0.030 69.019 68.868 0.301 0.000 0.921 200 T HN 0.159 nan 8.240 nan 0.000 0.533 201 S N -0.213 115.542 115.700 0.092 0.000 2.548 201 S HA 0.429 4.899 4.470 0.000 0.000 0.278 201 S C 0.959 175.573 174.600 0.023 0.000 1.150 201 S CA -0.041 58.189 58.200 0.050 0.000 0.907 201 S CB 1.429 64.658 63.200 0.048 0.000 1.108 201 S HN 0.374 nan 8.310 nan 0.000 0.459 202 T N 1.261 115.822 114.554 0.011 0.000 2.812 202 T HA 0.113 4.463 4.350 0.000 0.000 0.264 202 T C 0.811 175.510 174.700 -0.002 0.000 1.042 202 T CA 0.934 63.035 62.100 0.000 0.000 1.140 202 T CB -0.367 68.501 68.868 -0.001 0.000 0.870 202 T HN 0.454 nan 8.240 nan 0.000 0.445 203 S N 3.934 119.634 115.700 0.001 0.000 2.545 203 S HA 0.457 4.927 4.470 0.000 0.000 0.275 203 S C -2.233 172.364 174.600 -0.006 0.000 1.299 203 S CA -1.180 57.017 58.200 -0.004 0.000 1.048 203 S CB 1.122 64.319 63.200 -0.004 0.000 0.938 203 S HN 0.471 nan 8.310 nan 0.000 0.496 204 P HA 0.292 nan 4.420 nan 0.000 0.274 204 P C -0.836 176.447 177.300 -0.029 0.000 1.237 204 P CA -0.396 62.690 63.100 -0.024 0.000 0.793 204 P CB 0.622 32.301 31.700 -0.035 0.000 0.977 205 I N 1.668 122.216 120.570 -0.037 0.000 2.365 205 I HA 0.252 4.422 4.170 0.000 0.000 0.291 205 I C 0.529 176.609 176.117 -0.062 0.000 1.004 205 I CA -0.772 60.504 61.300 -0.040 0.000 1.311 205 I CB 1.514 39.491 38.000 -0.038 0.000 1.401 205 I HN 0.160 nan 8.210 nan 0.000 0.491 206 V N 3.781 123.661 119.914 -0.058 0.000 2.709 206 V HA 0.686 4.806 4.120 0.000 0.000 0.308 206 V C -0.851 175.202 176.094 -0.067 0.000 1.062 206 V CA -0.708 61.547 62.300 -0.076 0.000 0.901 206 V CB 2.058 33.842 31.823 -0.066 0.000 1.003 206 V HN 0.562 nan 8.190 nan 0.000 0.425 207 K N 2.617 122.965 120.400 -0.087 0.000 2.427 207 K HA 0.803 5.123 4.320 0.000 0.000 0.252 207 K C -0.932 175.644 176.600 -0.040 0.000 0.931 207 K CA -0.389 55.862 56.287 -0.061 0.000 0.793 207 K CB 2.298 34.751 32.500 -0.078 0.000 1.211 207 K HN 0.935 nan 8.250 nan 0.000 0.426 208 S N 1.097 116.804 115.700 0.012 0.000 2.697 208 S HA 0.822 5.292 4.470 0.000 0.000 0.289 208 S C -1.319 173.380 174.600 0.165 0.000 1.149 208 S CA -0.849 57.373 58.200 0.038 0.000 0.850 208 S CB 1.339 64.530 63.200 -0.016 0.000 1.151 208 S HN 0.538 nan 8.310 nan 0.000 0.491 209 F N -0.473 119.529 119.950 0.086 0.000 2.672 209 F HA 0.687 5.214 4.527 0.000 0.000 0.311 209 F C -1.869 174.020 175.800 0.148 0.000 1.113 209 F CA -0.938 57.113 58.000 0.086 0.000 0.996 209 F CB 0.534 39.572 39.000 0.064 0.000 1.286 209 F HN 0.376 nan 8.300 nan 0.000 0.441 210 N N 2.424 121.288 118.700 0.273 0.000 2.421 210 N HA 0.397 5.137 4.740 0.000 0.000 0.285 210 N C 0.726 176.441 175.510 0.342 0.000 1.027 210 N CA -0.839 52.315 53.050 0.173 0.000 0.918 210 N CB 2.028 40.577 38.487 0.103 0.000 1.152 210 N HN 0.807 nan 8.380 nan 0.000 0.485 211 R N 1.879 122.554 120.500 0.292 0.000 2.170 211 R HA -0.155 4.185 4.340 0.000 0.000 0.242 211 R C 0.719 177.121 176.300 0.171 0.000 1.145 211 R CA 1.392 57.667 56.100 0.291 0.000 0.984 211 R CB -0.362 29.979 30.300 0.067 0.000 0.869 211 R HN 0.733 nan 8.270 nan 0.000 0.455 212 N N 0.000 118.772 118.700 0.120 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.097 53.050 0.079 0.000 0.885 212 N CB 0.000 38.516 38.487 0.048 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667