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 1j84_1_A DATA FIRST_RESID 27 DATA SEQUENCE QPTAPKDFSS GFWDFNDGTT QGFGVNPDSP ITAINVENAN NALKISNLNS DATA SEQUENCE KGSNDLSEGN FWANVRISAD IWGQSINIYG DTKLTMDVIA PTPVNVSIAA DATA SEQUENCE IPQSSTHGWG NPTRAIRVWT NNFVAQTDGT YKATLTISTN DSPNFNTIAT DATA SEQUENCE DAADSVVTNM ILFVGSNSDN ISLDNIKFT 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 176.028 176.000 0.047 0.000 1.003 27 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 27 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 28 P HA 0.181 nan 4.420 nan 0.000 0.275 28 P C -0.433 176.919 177.300 0.087 0.000 1.228 28 P CA 0.515 63.665 63.100 0.084 0.000 0.786 28 P CB 1.379 33.131 31.700 0.086 0.000 0.927 29 T N -1.588 113.035 114.554 0.115 0.000 2.848 29 T HA 0.653 5.003 4.350 0.001 0.000 0.285 29 T C 0.059 174.842 174.700 0.138 0.000 0.995 29 T CA -0.878 61.288 62.100 0.110 0.000 0.970 29 T CB 1.511 70.442 68.868 0.104 0.000 0.976 29 T HN 0.554 nan 8.240 nan 0.000 0.441 30 A N 4.507 127.393 122.820 0.109 0.000 2.466 30 A HA 0.568 4.888 4.320 0.001 0.000 0.238 30 A C -1.978 175.685 177.584 0.131 0.000 1.074 30 A CA -1.247 50.858 52.037 0.113 0.000 0.774 30 A CB -0.558 18.481 19.000 0.066 0.000 1.015 30 A HN 0.755 nan 8.150 nan 0.000 0.498 31 P HA 0.167 nan 4.420 nan 0.000 0.271 31 P C -0.267 177.092 177.300 0.098 0.000 1.218 31 P CA -0.017 63.177 63.100 0.156 0.000 0.780 31 P CB 0.997 32.803 31.700 0.177 0.000 0.901 32 K N 0.485 120.944 120.400 0.098 0.000 2.276 32 K HA 0.051 4.372 4.320 0.001 0.000 0.198 32 K C 0.074 176.705 176.600 0.052 0.000 1.052 32 K CA 0.714 57.038 56.287 0.062 0.000 0.984 32 K CB 0.312 32.846 32.500 0.058 0.000 0.836 32 K HN 0.508 nan 8.250 nan 0.000 0.490 33 D N -0.741 119.701 120.400 0.070 0.000 2.616 33 D HA 0.085 4.725 4.640 0.001 0.000 0.238 33 D C -1.376 174.965 176.300 0.068 0.000 1.354 33 D CA -0.543 53.484 54.000 0.044 0.000 0.970 33 D CB 0.610 41.410 40.800 -0.000 0.000 1.369 33 D HN -0.116 nan 8.370 nan 0.000 0.585 34 F N 2.917 122.796 119.950 -0.118 0.000 2.791 34 F HA 0.181 4.708 4.527 0.001 0.000 0.308 34 F C 1.653 177.342 175.800 -0.186 0.000 1.138 34 F CA 0.069 57.964 58.000 -0.175 0.000 1.294 34 F CB 0.282 39.190 39.000 -0.153 0.000 0.975 34 F HN 0.380 nan 8.300 nan 0.000 0.512 35 S N -1.356 114.248 115.700 -0.161 0.000 2.500 35 S HA -0.183 4.287 4.470 0.001 0.000 0.239 35 S C 2.133 176.572 174.600 -0.268 0.000 0.989 35 S CA 1.163 59.264 58.200 -0.164 0.000 0.951 35 S CB -0.819 62.319 63.200 -0.105 0.000 0.759 35 S HN 0.447 nan 8.310 nan 0.000 0.523 36 S N 0.583 115.988 115.700 -0.491 0.000 2.489 36 S HA 0.371 4.841 4.470 0.001 0.000 0.228 36 S C 1.739 176.045 174.600 -0.490 0.000 0.995 36 S CA 0.592 58.457 58.200 -0.559 0.000 0.934 36 S CB -0.789 61.815 63.200 -0.993 0.000 0.771 36 S HN 1.487 nan 8.310 nan 0.000 0.522 37 G N 0.736 109.149 108.800 -0.645 0.000 2.176 37 G HA2 -0.181 3.779 3.960 0.001 0.000 0.253 37 G HA3 -0.181 3.779 3.960 0.001 0.000 0.253 37 G C -0.072 174.655 174.900 -0.290 0.000 0.979 37 G CA 0.303 45.212 45.100 -0.318 0.000 0.641 37 G HN 1.186 nan 8.290 nan 0.000 0.530 38 F N -4.035 115.353 119.950 -0.936 0.000 2.741 38 F HA 0.711 5.238 4.527 0.000 0.000 0.313 38 F C -0.633 174.745 175.800 -0.703 0.000 1.153 38 F CA -2.898 54.778 58.000 -0.539 0.000 0.931 38 F CB 0.571 39.508 39.000 -0.105 0.000 1.335 38 F HN -0.026 nan 8.300 nan 0.000 0.460 39 W N 2.926 124.270 121.300 0.073 0.000 2.585 39 W HA 0.187 4.847 4.660 0.000 0.000 0.337 39 W C -0.241 176.024 176.519 -0.423 0.000 1.226 39 W CA 0.162 57.350 57.345 -0.261 0.000 1.463 39 W CB 0.486 29.737 29.460 -0.349 0.000 1.458 39 W HN 0.778 nan 8.180 nan 0.000 0.458 40 D N 0.169 120.358 120.400 -0.352 0.000 2.407 40 D HA -0.011 4.630 4.640 0.001 0.000 0.208 40 D C 0.709 177.051 176.300 0.070 0.000 1.083 40 D CA -0.376 53.563 54.000 -0.101 0.000 0.844 40 D CB -0.592 40.066 40.800 -0.237 0.000 0.967 40 D HN 0.189 nan 8.370 nan 0.000 0.506 41 F N 0.213 120.266 119.950 0.172 0.000 3.105 41 F HA -0.258 4.269 4.527 0.000 0.000 0.280 41 F C 0.538 176.394 175.800 0.092 0.000 0.894 41 F CA 0.350 58.446 58.000 0.159 0.000 0.992 41 F CB -1.946 37.142 39.000 0.146 0.000 1.047 41 F HN 0.114 nan 8.300 nan 0.000 0.607 42 N N 0.711 119.500 118.700 0.149 0.000 2.322 42 N HA -0.000 4.740 4.740 0.001 0.000 0.194 42 N C 1.024 176.583 175.510 0.082 0.000 1.126 42 N CA 0.976 54.085 53.050 0.099 0.000 0.845 42 N CB -0.077 38.433 38.487 0.039 0.000 0.976 42 N HN 0.585 nan 8.380 nan 0.000 0.475 43 D N -1.362 119.102 120.400 0.107 0.000 2.402 43 D HA 0.187 4.827 4.640 0.001 0.000 0.216 43 D C 1.185 177.549 176.300 0.107 0.000 1.128 43 D CA -0.247 53.807 54.000 0.090 0.000 0.833 43 D CB -0.221 40.630 40.800 0.086 0.000 0.971 43 D HN 0.072 nan 8.370 nan 0.000 0.503 44 G N 0.210 109.086 108.800 0.127 0.000 2.168 44 G HA2 -0.280 3.680 3.960 0.001 0.000 0.263 44 G HA3 -0.280 3.680 3.960 0.001 0.000 0.263 44 G C 0.494 175.475 174.900 0.135 0.000 0.977 44 G CA 0.879 46.047 45.100 0.114 0.000 0.659 44 G HN 0.855 nan 8.290 nan 0.000 0.533 45 T N -3.617 111.052 114.554 0.191 0.000 2.938 45 T HA 0.654 5.004 4.350 0.001 0.000 0.285 45 T C 1.300 176.193 174.700 0.322 0.000 1.028 45 T CA 0.790 63.017 62.100 0.211 0.000 1.005 45 T CB 1.621 70.611 68.868 0.202 0.000 1.157 45 T HN 0.920 nan 8.240 nan 0.000 0.550 46 T N -1.831 112.906 114.554 0.305 0.000 3.188 46 T HA 0.150 4.500 4.350 0.001 0.000 0.250 46 T C 0.683 175.773 174.700 0.649 0.000 1.077 46 T CA -0.248 62.087 62.100 0.391 0.000 0.967 46 T CB -0.844 68.166 68.868 0.237 0.000 1.006 46 T HN 0.776 nan 8.240 nan 0.000 0.552 47 Q N 0.366 120.487 119.800 0.536 0.000 2.416 47 Q HA -0.264 4.077 4.340 0.001 0.000 0.319 47 Q C 1.198 177.450 176.000 0.420 0.000 1.318 47 Q CA 0.630 56.724 55.803 0.485 0.000 0.915 47 Q CB -1.921 27.141 28.738 0.539 0.000 1.184 47 Q HN 1.052 nan 8.270 nan 0.000 0.444 48 G N -1.435 107.536 108.800 0.285 0.000 2.217 48 G HA2 -0.323 3.638 3.960 0.001 0.000 0.246 48 G HA3 -0.323 3.638 3.960 0.001 0.000 0.246 48 G C -0.026 174.884 174.900 0.017 0.000 0.990 48 G CA 0.032 45.220 45.100 0.147 0.000 0.627 48 G HN 0.367 nan 8.290 nan 0.000 0.522 49 F N 1.435 121.464 119.950 0.133 0.000 2.429 49 F HA 0.542 5.069 4.527 0.000 0.000 0.348 49 F C 1.171 176.973 175.800 0.003 0.000 1.109 49 F CA 1.123 59.133 58.000 0.016 0.000 1.232 49 F CB 1.654 40.629 39.000 -0.041 0.000 1.157 49 F HN 0.394 nan 8.300 nan 0.000 0.564 50 G N 1.052 109.984 108.800 0.219 0.000 2.506 50 G HA2 0.421 4.381 3.960 0.001 0.000 0.292 50 G HA3 0.421 4.381 3.960 0.001 0.000 0.292 50 G C -1.758 173.186 174.900 0.073 0.000 1.425 50 G CA -0.928 44.236 45.100 0.108 0.000 0.788 50 G HN 0.440 nan 8.290 nan 0.000 0.490 51 V N 0.776 120.710 119.914 0.033 0.000 2.694 51 V HA 0.074 4.194 4.120 0.001 0.000 0.306 51 V C 0.937 177.040 176.094 0.014 0.000 1.054 51 V CA 0.038 62.344 62.300 0.011 0.000 1.161 51 V CB 0.957 32.781 31.823 0.003 0.000 0.916 51 V HN 0.766 nan 8.190 nan 0.000 0.490 52 N N 5.380 124.079 118.700 -0.002 0.000 2.514 52 N HA 0.236 4.976 4.740 0.001 0.000 0.277 52 N C -1.673 173.843 175.510 0.010 0.000 1.126 52 N CA -1.307 51.746 53.050 0.004 0.000 0.978 52 N CB 1.519 39.994 38.487 -0.019 0.000 1.106 52 N HN 0.265 nan 8.380 nan 0.000 0.461 53 P HA -0.134 nan 4.420 nan 0.000 0.216 53 P C -0.295 177.016 177.300 0.018 0.000 1.150 53 P CA 1.254 64.365 63.100 0.018 0.000 0.843 53 P CB 0.191 31.903 31.700 0.020 0.000 0.787 54 D N -1.502 118.912 120.400 0.023 0.000 2.325 54 D HA 0.039 4.680 4.640 0.001 0.000 0.225 54 D C 0.432 176.761 176.300 0.049 0.000 1.096 54 D CA 0.353 54.371 54.000 0.031 0.000 0.844 54 D CB -0.200 40.616 40.800 0.027 0.000 0.925 54 D HN 0.082 nan 8.370 nan 0.000 0.513 55 S N 2.012 117.728 115.700 0.027 0.000 2.549 55 S HA 0.108 4.579 4.470 0.001 0.000 0.279 55 S C -1.142 173.487 174.600 0.049 0.000 1.321 55 S CA -1.098 57.117 58.200 0.026 0.000 1.054 55 S CB 1.282 64.479 63.200 -0.005 0.000 0.899 55 S HN -0.015 nan 8.310 nan 0.000 0.497 56 P HA 0.165 nan 4.420 nan 0.000 0.231 56 P C -0.189 177.141 177.300 0.049 0.000 1.168 56 P CA 0.648 63.791 63.100 0.073 0.000 0.779 56 P CB 0.076 31.841 31.700 0.107 0.000 0.844 57 I N -0.108 120.487 120.570 0.041 0.000 2.509 57 I HA 0.209 4.379 4.170 0.001 0.000 0.293 57 I C 1.138 177.263 176.117 0.013 0.000 1.020 57 I CA -0.371 60.945 61.300 0.026 0.000 1.088 57 I CB 2.386 40.402 38.000 0.026 0.000 1.267 57 I HN -0.237 nan 8.210 nan 0.000 0.430 58 T N 0.265 114.824 114.554 0.009 0.000 2.966 58 T HA 0.203 4.553 4.350 0.001 0.000 0.254 58 T C 1.069 175.769 174.700 0.000 0.000 0.961 58 T CA 0.318 62.421 62.100 0.004 0.000 0.915 58 T CB 0.321 69.193 68.868 0.007 0.000 1.186 58 T HN 0.522 nan 8.240 nan 0.000 0.505 59 A N 2.142 124.962 122.820 0.001 0.000 2.604 59 A HA 0.498 4.818 4.320 0.001 0.000 0.248 59 A C 0.195 177.774 177.584 -0.008 0.000 1.466 59 A CA -0.228 51.807 52.037 -0.002 0.000 1.222 59 A CB -1.042 17.957 19.000 -0.001 0.000 0.945 59 A HN 0.509 nan 8.150 nan 0.000 0.600 60 I N 0.532 121.095 120.570 -0.013 0.000 2.378 60 I HA 0.180 4.351 4.170 0.001 0.000 0.291 60 I C -0.116 175.986 176.117 -0.026 0.000 0.992 60 I CA -0.746 60.540 61.300 -0.023 0.000 1.154 60 I CB 1.362 39.344 38.000 -0.030 0.000 1.315 60 I HN 0.350 nan 8.210 nan 0.000 0.448 61 N N 5.583 124.264 118.700 -0.031 0.000 2.488 61 N HA 0.360 5.100 4.740 0.001 0.000 0.274 61 N C -1.170 174.311 175.510 -0.049 0.000 1.111 61 N CA -0.100 52.932 53.050 -0.031 0.000 0.974 61 N CB 1.028 39.499 38.487 -0.028 0.000 1.089 61 N HN 0.284 nan 8.380 nan 0.000 0.465 62 V N 4.050 123.939 119.914 -0.042 0.000 2.409 62 V HA 0.417 4.537 4.120 0.001 0.000 0.290 62 V C -0.301 175.767 176.094 -0.044 0.000 1.017 62 V CA -0.628 61.635 62.300 -0.062 0.000 0.841 62 V CB 0.665 32.461 31.823 -0.045 0.000 1.003 62 V HN 0.866 nan 8.190 nan 0.000 0.426 63 E N 3.301 123.459 120.200 -0.070 0.000 2.458 63 E HA 0.473 4.824 4.350 0.001 0.000 0.278 63 E C -1.294 175.261 176.600 -0.076 0.000 1.004 63 E CA -1.089 55.285 56.400 -0.043 0.000 0.823 63 E CB 1.973 31.657 29.700 -0.026 0.000 1.396 63 E HN 0.383 nan 8.360 nan 0.000 0.463 64 N N 0.270 118.956 118.700 -0.024 0.000 2.419 64 N HA 0.516 5.256 4.740 0.001 0.000 0.277 64 N C -1.770 173.735 175.510 -0.009 0.000 1.006 64 N CA -0.127 52.913 53.050 -0.016 0.000 0.923 64 N CB 1.643 40.172 38.487 0.070 0.000 1.140 64 N HN 0.642 nan 8.380 nan 0.000 0.488 65 A N 3.214 126.021 122.820 -0.022 0.000 2.488 65 A HA 0.420 4.740 4.320 0.001 0.000 0.295 65 A C -0.235 177.351 177.584 0.004 0.000 1.045 65 A CA -0.686 51.346 52.037 -0.008 0.000 0.703 65 A CB 0.570 19.556 19.000 -0.023 0.000 1.271 65 A HN 0.779 nan 8.150 nan 0.000 0.400 66 N N 2.291 121.003 118.700 0.019 0.000 2.735 66 N HA -0.174 4.566 4.740 0.001 0.000 0.248 66 N C -0.162 175.376 175.510 0.047 0.000 1.083 66 N CA 1.238 54.305 53.050 0.028 0.000 0.703 66 N CB -0.939 37.560 38.487 0.019 0.000 1.005 66 N HN 0.881 nan 8.380 nan 0.000 0.550 67 N N -2.268 116.471 118.700 0.065 0.000 2.740 67 N HA -0.201 4.539 4.740 0.001 0.000 0.248 67 N C -0.099 175.500 175.510 0.148 0.000 1.062 67 N CA 1.420 54.536 53.050 0.110 0.000 0.704 67 N CB -1.132 37.412 38.487 0.095 0.000 0.968 67 N HN 0.800 nan 8.380 nan 0.000 0.547 68 A N -0.609 122.265 122.820 0.089 0.000 2.588 68 A HA 0.727 5.047 4.320 0.001 0.000 0.290 68 A C -1.028 176.387 177.584 -0.282 0.000 1.136 68 A CA -0.742 51.300 52.037 0.009 0.000 0.681 68 A CB 1.184 20.178 19.000 -0.009 0.000 1.282 68 A HN 0.141 nan 8.150 nan 0.000 0.421 69 L N 0.883 121.698 121.223 -0.680 0.000 2.259 69 L HA 0.489 4.830 4.340 0.001 0.000 0.288 69 L C 0.172 176.792 176.870 -0.417 0.000 1.051 69 L CA 0.019 54.364 54.840 -0.825 0.000 0.824 69 L CB 0.303 41.505 42.059 -1.429 0.000 1.206 69 L HN 0.610 nan 8.230 nan 0.000 0.429 70 K N 6.092 126.335 120.400 -0.262 0.000 2.262 70 K HA 0.444 4.764 4.320 0.001 0.000 0.282 70 K C -1.010 175.497 176.600 -0.154 0.000 1.066 70 K CA -0.309 55.878 56.287 -0.166 0.000 0.901 70 K CB 0.439 32.877 32.500 -0.103 0.000 1.089 70 K HN 0.665 nan 8.250 nan 0.000 0.476 71 I N 3.760 124.242 120.570 -0.145 0.000 2.359 71 I HA 0.156 4.327 4.170 0.001 0.000 0.284 71 I C -0.404 175.661 176.117 -0.087 0.000 1.018 71 I CA -0.554 60.670 61.300 -0.125 0.000 1.173 71 I CB 1.680 39.590 38.000 -0.150 0.000 1.326 71 I HN 0.509 nan 8.210 nan 0.000 0.462 72 S N 4.750 120.409 115.700 -0.068 0.000 2.651 72 S HA 0.377 4.847 4.470 0.001 0.000 0.291 72 S C 0.570 175.145 174.600 -0.042 0.000 1.141 72 S CA -0.564 57.606 58.200 -0.051 0.000 1.027 72 S CB 1.090 64.266 63.200 -0.041 0.000 1.043 72 S HN 0.761 nan 8.310 nan 0.000 0.530 73 N N -0.018 118.660 118.700 -0.035 0.000 2.782 73 N HA -0.145 4.596 4.740 0.001 0.000 0.251 73 N C 0.551 176.046 175.510 -0.026 0.000 1.101 73 N CA 0.442 53.475 53.050 -0.027 0.000 0.764 73 N CB -1.723 36.752 38.487 -0.022 0.000 1.122 73 N HN 0.517 nan 8.380 nan 0.000 0.561 74 L N 0.448 121.651 121.223 -0.033 0.000 2.012 74 L HA -0.144 4.197 4.340 0.001 0.000 0.210 74 L C 2.316 179.175 176.870 -0.018 0.000 1.073 74 L CA 1.874 56.697 54.840 -0.028 0.000 0.748 74 L CB -0.423 41.613 42.059 -0.039 0.000 0.891 74 L HN 0.416 nan 8.230 nan 0.000 0.431 75 N N -0.677 118.010 118.700 -0.021 0.000 2.142 75 N HA -0.162 4.579 4.740 0.001 0.000 0.186 75 N C 1.887 177.393 175.510 -0.008 0.000 1.023 75 N CA 1.212 54.254 53.050 -0.013 0.000 0.852 75 N CB 0.167 38.642 38.487 -0.019 0.000 0.998 75 N HN 0.167 nan 8.380 nan 0.000 0.424 76 S N 0.333 116.027 115.700 -0.011 0.000 2.419 76 S HA -0.041 4.429 4.470 0.001 0.000 0.233 76 S C 1.275 175.873 174.600 -0.002 0.000 1.016 76 S CA 1.141 59.337 58.200 -0.007 0.000 0.974 76 S CB 0.014 63.208 63.200 -0.009 0.000 0.786 76 S HN 0.233 nan 8.310 nan 0.000 0.492 77 K N 0.353 120.752 120.400 -0.002 0.000 2.446 77 K HA 0.330 4.650 4.320 0.001 0.000 0.203 77 K C 0.975 177.582 176.600 0.010 0.000 1.027 77 K CA 0.315 56.603 56.287 0.003 0.000 1.166 77 K CB 0.071 32.571 32.500 0.001 0.000 0.869 77 K HN 0.272 nan 8.250 nan 0.000 0.504 78 G N 0.166 108.973 108.800 0.011 0.000 2.143 78 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 78 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 78 G C 0.253 175.169 174.900 0.027 0.000 0.991 78 G CA 0.544 45.656 45.100 0.019 0.000 0.689 78 G HN 0.283 nan 8.290 nan 0.000 0.522 79 S N 0.662 116.374 115.700 0.019 0.000 3.700 79 S HA 0.432 4.903 4.470 0.001 0.000 0.192 79 S C 1.045 175.655 174.600 0.017 0.000 1.430 79 S CA 0.175 58.391 58.200 0.026 0.000 0.999 79 S CB -0.425 62.783 63.200 0.014 0.000 1.411 79 S HN 0.700 nan 8.310 nan 0.000 0.491 80 N N 0.933 119.647 118.700 0.024 0.000 2.299 80 N HA 0.115 4.855 4.740 0.001 0.000 0.246 80 N C -0.602 174.926 175.510 0.031 0.000 1.254 80 N CA -0.533 52.527 53.050 0.017 0.000 0.879 80 N CB 0.107 38.603 38.487 0.014 0.000 1.214 80 N HN 0.355 nan 8.380 nan 0.000 0.510 81 D N 1.133 121.560 120.400 0.045 0.000 2.383 81 D HA 0.084 4.724 4.640 0.001 0.000 0.252 81 D C 0.223 176.551 176.300 0.047 0.000 1.166 81 D CA 0.021 54.055 54.000 0.058 0.000 0.879 81 D CB 1.020 41.861 40.800 0.069 0.000 1.164 81 D HN 0.223 nan 8.370 nan 0.000 0.462 82 L N 3.089 124.351 121.223 0.066 0.000 3.122 82 L HA 0.065 4.405 4.340 0.001 0.000 0.274 82 L C 1.182 178.137 176.870 0.142 0.000 1.222 82 L CA -0.345 54.520 54.840 0.041 0.000 1.028 82 L CB 0.288 42.376 42.059 0.048 0.000 1.386 82 L HN 0.268 nan 8.230 nan 0.000 0.578 83 S N -1.327 114.455 115.700 0.137 0.000 2.640 83 S HA 0.102 4.572 4.470 0.001 0.000 0.262 83 S C 0.951 175.641 174.600 0.150 0.000 1.232 83 S CA -0.249 58.044 58.200 0.155 0.000 0.988 83 S CB 1.628 64.893 63.200 0.108 0.000 1.034 83 S HN 0.298 nan 8.310 nan 0.000 0.569 84 E N -0.126 120.163 120.200 0.148 0.000 2.140 84 E HA 0.114 4.464 4.350 0.001 0.000 0.191 84 E C 1.546 178.279 176.600 0.222 0.000 0.973 84 E CA 0.649 57.142 56.400 0.154 0.000 0.829 84 E CB -0.524 29.251 29.700 0.125 0.000 0.781 84 E HN 0.874 nan 8.360 nan 0.000 0.466 85 G N 0.025 108.915 108.800 0.151 0.000 3.192 85 G HA2 -0.054 3.906 3.960 0.001 0.000 0.239 85 G HA3 -0.054 3.906 3.960 0.001 0.000 0.239 85 G C 0.775 175.561 174.900 -0.190 0.000 1.084 85 G CA -0.274 44.882 45.100 0.093 0.000 0.784 85 G HN 0.060 nan 8.290 nan 0.000 0.540 86 N N 0.774 119.396 118.700 -0.129 0.000 2.321 86 N HA 0.123 4.863 4.740 0.001 0.000 0.242 86 N C 1.396 176.773 175.510 -0.222 0.000 1.141 86 N CA -0.803 52.164 53.050 -0.137 0.000 0.864 86 N CB -0.220 38.268 38.487 0.001 0.000 1.100 86 N HN 0.261 nan 8.380 nan 0.000 0.510 87 F N -2.133 117.751 119.950 -0.110 0.000 2.583 87 F HA 0.113 4.640 4.527 0.001 0.000 0.297 87 F C 1.028 176.771 175.800 -0.096 0.000 1.131 87 F CA -0.123 57.770 58.000 -0.177 0.000 1.467 87 F CB -1.011 37.754 39.000 -0.392 0.000 1.097 87 F HN 0.045 nan 8.300 nan 0.000 0.586 88 W N 1.069 122.111 121.300 -0.430 0.000 2.421 88 W HA 0.039 4.699 4.660 0.001 0.000 0.270 88 W C 2.337 178.926 176.519 0.116 0.000 1.233 88 W CA 1.033 58.351 57.345 -0.045 0.000 1.226 88 W CB -0.377 28.971 29.460 -0.186 0.000 1.121 88 W HN 0.147 nan 8.180 nan 0.000 0.579 89 A N -0.301 122.661 122.820 0.237 0.000 2.169 89 A HA 0.021 4.342 4.320 0.001 0.000 0.212 89 A C 0.900 178.584 177.584 0.167 0.000 1.153 89 A CA 0.361 52.504 52.037 0.177 0.000 0.756 89 A CB -0.462 18.605 19.000 0.111 0.000 0.813 89 A HN 0.052 nan 8.150 nan 0.000 0.471 90 N N -0.473 118.354 118.700 0.210 0.000 2.463 90 N HA 0.272 5.012 4.740 0.001 0.000 0.270 90 N C -0.241 175.356 175.510 0.145 0.000 1.205 90 N CA -0.359 52.791 53.050 0.166 0.000 0.974 90 N CB 1.288 39.876 38.487 0.169 0.000 1.197 90 N HN -0.000 nan 8.380 nan 0.000 0.504 91 V N 1.187 121.137 119.914 0.061 0.000 2.763 91 V HA 0.016 4.136 4.120 0.001 0.000 0.306 91 V C 0.192 176.243 176.094 -0.072 0.000 1.059 91 V CA 0.271 62.573 62.300 0.003 0.000 1.138 91 V CB 0.018 31.829 31.823 -0.020 0.000 0.940 91 V HN 0.522 nan 8.190 nan 0.000 0.489 92 R N 6.886 127.301 120.500 -0.140 0.000 2.387 92 R HA 0.634 4.974 4.340 0.001 0.000 0.314 92 R C -0.472 175.731 176.300 -0.162 0.000 0.958 92 R CA -0.519 55.398 56.100 -0.305 0.000 0.846 92 R CB 1.601 31.656 30.300 -0.408 0.000 1.147 92 R HN 0.820 nan 8.270 nan 0.000 0.447 93 I N -1.217 119.267 120.570 -0.143 0.000 2.693 93 I HA 0.728 4.899 4.170 0.001 0.000 0.303 93 I C -0.470 175.695 176.117 0.081 0.000 1.025 93 I CA -0.717 60.571 61.300 -0.020 0.000 1.086 93 I CB 2.463 40.434 38.000 -0.050 0.000 1.268 93 I HN 0.619 nan 8.210 nan 0.000 0.440 94 S N 2.879 118.678 115.700 0.164 0.000 2.550 94 S HA 0.747 5.217 4.470 0.001 0.000 0.270 94 S C -0.487 174.011 174.600 -0.170 0.000 1.145 94 S CA -0.634 57.601 58.200 0.058 0.000 0.852 94 S CB 1.601 64.808 63.200 0.012 0.000 1.119 94 S HN 1.100 nan 8.310 nan 0.000 0.465 95 A N 1.317 123.750 122.820 -0.645 0.000 3.091 95 A HA 0.361 4.682 4.320 0.001 0.000 0.264 95 A C 0.613 178.109 177.584 -0.146 0.000 1.673 95 A CA -0.489 51.124 52.037 -0.706 0.000 1.362 95 A CB -0.896 17.399 19.000 -1.174 0.000 1.137 95 A HN 0.761 nan 8.150 nan 0.000 0.617 96 D N 0.894 121.262 120.400 -0.052 0.000 2.178 96 D HA -0.134 4.506 4.640 0.001 0.000 0.201 96 D C 1.319 177.656 176.300 0.062 0.000 0.980 96 D CA 1.595 55.612 54.000 0.029 0.000 0.842 96 D CB 0.051 40.869 40.800 0.029 0.000 0.948 96 D HN 0.811 nan 8.370 nan 0.000 0.472 97 I N -2.976 117.635 120.570 0.068 0.000 3.637 97 I HA 0.276 4.447 4.170 0.001 0.000 0.342 97 I C 1.191 177.387 176.117 0.131 0.000 1.545 97 I CA -0.760 60.587 61.300 0.078 0.000 1.126 97 I CB -0.059 37.978 38.000 0.062 0.000 1.375 97 I HN -0.173 nan 8.210 nan 0.000 0.467 98 W N 3.313 124.559 121.300 -0.090 0.000 2.379 98 W HA 0.104 4.764 4.660 0.000 0.000 0.307 98 W C 1.905 178.316 176.519 -0.180 0.000 1.200 98 W CA 1.982 59.242 57.345 -0.141 0.000 1.297 98 W CB -0.419 28.952 29.460 -0.148 0.000 1.140 98 W HN 0.521 nan 8.180 nan 0.000 0.507 99 G N 0.733 109.453 108.800 -0.134 0.000 2.166 99 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 99 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 99 G C 0.393 174.944 174.900 -0.581 0.000 0.986 99 G CA 0.832 45.759 45.100 -0.288 0.000 0.683 99 G HN 0.452 nan 8.290 nan 0.000 0.527 100 Q N -0.979 118.091 119.800 -1.217 0.000 3.022 100 Q HA 0.816 5.156 4.340 0.001 0.000 0.313 100 Q C 0.118 175.099 176.000 -1.697 0.000 1.018 100 Q CA -0.009 54.937 55.803 -1.428 0.000 0.799 100 Q CB 1.853 29.545 28.738 -1.744 0.000 1.498 100 Q HN 0.982 nan 8.270 nan 0.000 0.494 101 S N -0.947 114.035 115.700 -1.197 0.000 2.588 101 S HA 0.766 5.236 4.470 0.001 0.000 0.269 101 S C -1.274 173.236 174.600 -0.150 0.000 1.157 101 S CA -0.748 57.045 58.200 -0.678 0.000 0.824 101 S CB 1.019 64.020 63.200 -0.331 0.000 1.126 101 S HN 0.468 nan 8.310 nan 0.000 0.464 102 I N 1.976 122.612 120.570 0.110 0.000 2.534 102 I HA 0.346 4.516 4.170 0.001 0.000 0.286 102 I C -0.932 175.228 176.117 0.071 0.000 1.094 102 I CA -0.595 60.808 61.300 0.171 0.000 1.055 102 I CB 2.094 40.305 38.000 0.352 0.000 1.225 102 I HN 0.752 nan 8.210 nan 0.000 0.435 103 N N 7.033 125.768 118.700 0.059 0.000 2.452 103 N HA 0.210 4.950 4.740 0.001 0.000 0.266 103 N C 0.234 175.774 175.510 0.050 0.000 1.175 103 N CA 0.069 53.151 53.050 0.052 0.000 0.945 103 N CB 0.743 39.266 38.487 0.061 0.000 1.063 103 N HN 0.670 nan 8.380 nan 0.000 0.472 104 I N 0.690 121.273 120.570 0.023 0.000 3.936 104 I HA 0.300 4.470 4.170 0.001 0.000 0.330 104 I C -0.288 175.883 176.117 0.090 0.000 1.509 104 I CA -0.851 60.452 61.300 0.004 0.000 1.126 104 I CB -0.330 37.535 38.000 -0.225 0.000 1.115 104 I HN 0.243 nan 8.210 nan 0.000 0.424 105 Y N 3.390 123.699 120.300 0.016 0.000 2.721 105 Y HA 0.363 4.914 4.550 0.000 0.000 0.329 105 Y C 1.471 177.383 175.900 0.020 0.000 1.211 105 Y CA 1.274 59.385 58.100 0.018 0.000 1.512 105 Y CB 0.478 38.948 38.460 0.017 0.000 1.249 105 Y HN 0.505 nan 8.280 nan 0.000 0.549 106 G N 3.583 112.016 108.800 -0.613 0.000 2.225 106 G HA2 -0.286 3.675 3.960 0.001 0.000 0.254 106 G HA3 -0.286 3.675 3.960 0.001 0.000 0.254 106 G C 0.006 174.795 174.900 -0.184 0.000 0.988 106 G CA 0.108 44.944 45.100 -0.440 0.000 0.625 106 G HN 0.623 nan 8.290 nan 0.000 0.527 107 D N 0.076 120.431 120.400 -0.076 0.000 2.357 107 D HA 0.533 5.173 4.640 0.001 0.000 0.242 107 D C 1.715 177.996 176.300 -0.032 0.000 1.153 107 D CA 1.035 55.063 54.000 0.047 0.000 0.918 107 D CB 1.203 42.141 40.800 0.229 0.000 1.181 107 D HN 0.412 nan 8.370 nan 0.000 0.435 108 T N -2.646 111.924 114.554 0.027 0.000 3.009 108 T HA 0.231 4.582 4.350 0.001 0.000 0.267 108 T C 0.366 175.100 174.700 0.056 0.000 0.942 108 T CA -0.231 61.814 62.100 -0.093 0.000 0.883 108 T CB 0.528 69.347 68.868 -0.082 0.000 1.192 108 T HN 0.204 nan 8.240 nan 0.000 0.524 109 K N 0.702 121.281 120.400 0.297 0.000 2.469 109 K HA 0.690 5.010 4.320 0.001 0.000 0.254 109 K C -2.140 174.647 176.600 0.312 0.000 0.939 109 K CA -1.014 55.467 56.287 0.323 0.000 0.812 109 K CB 2.820 35.390 32.500 0.116 0.000 1.301 109 K HN 0.041 nan 8.250 nan 0.000 0.433 110 L N 1.969 123.247 121.223 0.091 0.000 2.318 110 L HA 0.398 4.738 4.340 0.001 0.000 0.277 110 L C -0.775 175.963 176.870 -0.221 0.000 1.008 110 L CA 0.181 54.830 54.840 -0.318 0.000 0.846 110 L CB 1.365 43.044 42.059 -0.633 0.000 1.220 110 L HN 0.812 nan 8.230 nan 0.000 0.423 111 T N 3.171 117.601 114.554 -0.207 0.000 2.912 111 T HA 0.871 5.221 4.350 0.001 0.000 0.288 111 T C -0.301 174.300 174.700 -0.164 0.000 1.030 111 T CA -0.821 61.182 62.100 -0.160 0.000 1.020 111 T CB 1.734 70.529 68.868 -0.122 0.000 1.056 111 T HN 0.776 nan 8.240 nan 0.000 0.480 112 M N 0.177 119.694 119.600 -0.138 0.000 2.603 112 M HA 0.575 5.056 4.480 0.001 0.000 0.275 112 M C -2.267 173.975 176.300 -0.097 0.000 1.226 112 M CA -0.922 54.317 55.300 -0.102 0.000 0.870 112 M CB 2.152 34.681 32.600 -0.118 0.000 1.716 112 M HN 0.342 nan 8.290 nan 0.000 0.482 113 D N 2.043 122.409 120.400 -0.057 0.000 2.177 113 D HA 0.573 5.214 4.640 0.001 0.000 0.247 113 D C -0.787 175.473 176.300 -0.066 0.000 1.063 113 D CA -0.216 53.744 54.000 -0.067 0.000 0.867 113 D CB 2.604 43.390 40.800 -0.022 0.000 1.168 113 D HN 0.446 nan 8.370 nan 0.000 0.445 114 V N 3.228 123.081 119.914 -0.101 0.000 2.370 114 V HA 0.350 4.471 4.120 0.001 0.000 0.283 114 V C 0.005 176.147 176.094 0.080 0.000 1.023 114 V CA -0.711 61.566 62.300 -0.038 0.000 0.857 114 V CB 1.110 32.897 31.823 -0.060 0.000 0.985 114 V HN 0.320 nan 8.190 nan 0.000 0.443 115 I N 4.222 124.855 120.570 0.105 0.000 2.441 115 I HA 0.865 5.035 4.170 0.001 0.000 0.295 115 I C 0.249 176.457 176.117 0.152 0.000 0.994 115 I CA -0.166 61.227 61.300 0.155 0.000 1.144 115 I CB 1.853 39.900 38.000 0.079 0.000 1.314 115 I HN 0.768 nan 8.210 nan 0.000 0.445 116 A N 7.262 130.194 122.820 0.187 0.000 2.594 116 A HA 0.758 5.078 4.320 0.001 0.000 0.295 116 A C -2.400 175.242 177.584 0.097 0.000 1.071 116 A CA -1.019 51.057 52.037 0.066 0.000 0.685 116 A CB 1.401 20.363 19.000 -0.064 0.000 1.285 116 A HN 0.463 nan 8.150 nan 0.000 0.405 117 P HA -0.014 nan 4.420 nan 0.000 0.218 117 P C 0.522 177.897 177.300 0.124 0.000 1.149 117 P CA 1.460 64.625 63.100 0.109 0.000 0.817 117 P CB 0.134 31.856 31.700 0.037 0.000 0.785 118 T N -0.309 114.156 114.554 -0.149 0.000 2.906 118 T HA 0.462 4.812 4.350 0.001 0.000 0.295 118 T C -2.922 171.358 174.700 -0.699 0.000 1.075 118 T CA -2.021 59.777 62.100 -0.504 0.000 1.005 118 T CB 1.574 70.241 68.868 -0.334 0.000 1.136 118 T HN -0.232 nan 8.240 nan 0.000 0.498 119 P HA 0.249 nan 4.420 nan 0.000 0.270 119 P C -0.418 176.416 177.300 -0.776 0.000 1.242 119 P CA -0.214 62.330 63.100 -0.927 0.000 0.768 119 P CB 0.241 31.633 31.700 -0.513 0.000 0.820 120 V N 1.755 121.024 119.914 -1.075 0.000 3.240 120 V HA 0.646 4.767 4.120 0.001 0.000 0.306 120 V C -0.463 175.466 176.094 -0.275 0.000 1.227 120 V CA -0.905 61.091 62.300 -0.506 0.000 1.047 120 V CB 2.075 33.684 31.823 -0.358 0.000 1.203 120 V HN 0.205 nan 8.190 nan 0.000 0.471 121 N N 0.081 118.708 118.700 -0.122 0.000 2.372 121 N HA 0.716 5.456 4.740 0.001 0.000 0.285 121 N C -1.360 174.053 175.510 -0.162 0.000 1.008 121 N CA -0.174 52.801 53.050 -0.125 0.000 0.880 121 N CB 2.030 40.468 38.487 -0.082 0.000 1.239 121 N HN 0.622 nan 8.380 nan 0.000 0.484 122 V N 0.535 120.328 119.914 -0.202 0.000 2.709 122 V HA 0.453 4.574 4.120 0.001 0.000 0.308 122 V C -0.194 175.745 176.094 -0.257 0.000 1.062 122 V CA -0.737 61.464 62.300 -0.165 0.000 0.901 122 V CB 2.018 33.804 31.823 -0.061 0.000 1.003 122 V HN 0.665 nan 8.190 nan 0.000 0.425 123 S N 5.362 120.945 115.700 -0.195 0.000 2.473 123 S HA 0.812 5.283 4.470 0.001 0.000 0.307 123 S C -1.055 173.467 174.600 -0.130 0.000 1.094 123 S CA -0.550 57.544 58.200 -0.177 0.000 1.070 123 S CB 0.650 63.782 63.200 -0.112 0.000 1.019 123 S HN 0.504 nan 8.310 nan 0.000 0.480 124 I N 3.453 123.928 120.570 -0.158 0.000 2.569 124 I HA 0.610 4.780 4.170 0.001 0.000 0.290 124 I C -0.101 175.875 176.117 -0.236 0.000 1.088 124 I CA -0.626 60.575 61.300 -0.164 0.000 1.047 124 I CB 1.252 39.145 38.000 -0.179 0.000 1.237 124 I HN 0.789 nan 8.210 nan 0.000 0.421 125 A N 4.593 127.247 122.820 -0.276 0.000 2.401 125 A HA 0.999 5.320 4.320 0.001 0.000 0.310 125 A C -0.849 176.581 177.584 -0.258 0.000 1.075 125 A CA -0.508 51.220 52.037 -0.516 0.000 0.746 125 A CB 2.012 20.250 19.000 -1.270 0.000 1.277 125 A HN 0.889 nan 8.150 nan 0.000 0.425 126 A N 1.034 123.686 122.820 -0.280 0.000 2.498 126 A HA 0.802 5.122 4.320 0.001 0.000 0.298 126 A C -1.090 176.401 177.584 -0.155 0.000 1.075 126 A CA -0.373 51.569 52.037 -0.159 0.000 0.714 126 A CB 1.009 19.880 19.000 -0.215 0.000 1.299 126 A HN 0.810 nan 8.150 nan 0.000 0.407 127 I N 2.267 122.782 120.570 -0.092 0.000 2.583 127 I HA 0.250 4.420 4.170 0.001 0.000 0.276 127 I C -2.716 173.387 176.117 -0.023 0.000 1.089 127 I CA -1.695 59.535 61.300 -0.117 0.000 1.103 127 I CB 2.004 39.847 38.000 -0.261 0.000 1.209 127 I HN 0.325 nan 8.210 nan 0.000 0.484 128 P HA 0.180 nan 4.420 nan 0.000 0.271 128 P C -1.022 176.358 177.300 0.133 0.000 1.218 128 P CA -0.056 63.118 63.100 0.123 0.000 0.780 128 P CB 0.598 32.385 31.700 0.144 0.000 0.901 129 Q N 0.466 120.366 119.800 0.168 0.000 2.394 129 Q HA 0.601 4.941 4.340 0.001 0.000 0.273 129 Q C -0.572 175.537 176.000 0.183 0.000 1.089 129 Q CA -0.728 55.184 55.803 0.182 0.000 0.812 129 Q CB 2.200 31.049 28.738 0.186 0.000 1.353 129 Q HN 0.502 nan 8.270 nan 0.000 0.438 130 S N -0.840 114.964 115.700 0.174 0.000 2.709 130 S HA 0.350 4.820 4.470 0.001 0.000 0.302 130 S C 0.903 175.541 174.600 0.064 0.000 1.127 130 S CA -0.112 58.160 58.200 0.120 0.000 0.905 130 S CB 1.436 64.715 63.200 0.131 0.000 1.151 130 S HN 0.707 nan 8.310 nan 0.000 0.510 131 S N 0.262 115.969 115.700 0.012 0.000 2.400 131 S HA -0.151 4.319 4.470 0.001 0.000 0.232 131 S C 1.589 176.158 174.600 -0.050 0.000 1.025 131 S CA 1.764 59.957 58.200 -0.011 0.000 0.993 131 S CB -1.449 61.735 63.200 -0.026 0.000 0.808 131 S HN 1.237 nan 8.310 nan 0.000 0.478 132 T N -2.370 112.083 114.554 -0.168 0.000 3.054 132 T HA 0.235 4.586 4.350 0.001 0.000 0.255 132 T C 0.109 174.624 174.700 -0.308 0.000 1.035 132 T CA -0.347 61.593 62.100 -0.266 0.000 0.941 132 T CB -0.170 68.472 68.868 -0.376 0.000 1.026 132 T HN 0.496 nan 8.240 nan 0.000 0.533 133 H N 0.647 119.776 119.070 0.099 0.000 2.423 133 H HA 0.511 5.068 4.556 0.000 0.000 0.237 133 H C 1.258 176.675 175.328 0.149 0.000 1.391 133 H CA -0.710 55.409 56.048 0.119 0.000 1.453 133 H CB 0.675 30.501 29.762 0.107 0.000 1.484 133 H HN 0.375 nan 8.280 nan 0.000 0.505 134 G N 0.207 109.163 108.800 0.260 0.000 2.650 134 G HA2 -0.080 3.880 3.960 0.001 0.000 0.214 134 G HA3 -0.080 3.880 3.960 0.001 0.000 0.214 134 G C 0.122 175.276 174.900 0.423 0.000 1.136 134 G CA 0.149 45.418 45.100 0.281 0.000 0.789 134 G HN 0.468 nan 8.290 nan 0.000 0.536 135 W N -1.219 120.182 121.300 0.169 0.000 3.464 135 W HA 0.468 5.128 4.660 0.001 0.000 0.292 135 W C -1.553 175.070 176.519 0.174 0.000 1.262 135 W CA -0.356 57.095 57.345 0.177 0.000 1.202 135 W CB 1.219 30.784 29.460 0.174 0.000 1.334 135 W HN 0.218 nan 8.180 nan 0.000 0.561 136 G N 3.613 112.109 108.800 -0.507 0.000 2.659 136 G HA2 0.197 4.158 3.960 0.001 0.000 0.291 136 G HA3 0.197 4.158 3.960 0.001 0.000 0.291 136 G C -1.283 173.389 174.900 -0.380 0.000 1.379 136 G CA -0.836 44.146 45.100 -0.197 0.000 1.254 136 G HN 0.297 nan 8.290 nan 0.000 0.590 137 N N 2.676 121.413 118.700 0.062 0.000 2.440 137 N HA 0.214 4.954 4.740 0.001 0.000 0.265 137 N C -2.372 173.169 175.510 0.053 0.000 1.239 137 N CA -0.644 52.566 53.050 0.266 0.000 0.909 137 N CB 1.215 40.060 38.487 0.596 0.000 1.066 137 N HN 0.202 nan 8.380 nan 0.000 0.474 138 P HA -0.000 nan 4.420 nan 0.000 0.266 138 P C 0.998 178.254 177.300 -0.073 0.000 1.195 138 P CA 0.061 62.960 63.100 -0.335 0.000 0.768 138 P CB 0.513 31.615 31.700 -0.997 0.000 0.838 139 T N 0.719 115.232 114.554 -0.069 0.000 3.014 139 T HA 0.019 4.369 4.350 0.001 0.000 0.263 139 T C 0.589 175.323 174.700 0.057 0.000 1.078 139 T CA 0.340 62.463 62.100 0.039 0.000 1.135 139 T CB -0.155 68.723 68.868 0.017 0.000 0.895 139 T HN 0.628 nan 8.240 nan 0.000 0.480 140 R N -0.444 120.003 120.500 -0.087 0.000 2.709 140 R HA 0.707 5.047 4.340 0.001 0.000 0.270 140 R C -1.919 174.208 176.300 -0.288 0.000 1.038 140 R CA -0.945 55.124 56.100 -0.051 0.000 0.872 140 R CB 0.826 31.130 30.300 0.006 0.000 1.259 140 R HN 0.087 nan 8.270 nan 0.000 0.473 141 A N 2.484 125.196 122.820 -0.181 0.000 2.303 141 A HA 0.625 4.945 4.320 0.001 0.000 0.317 141 A C -0.311 177.197 177.584 -0.127 0.000 1.149 141 A CA -0.900 50.981 52.037 -0.260 0.000 0.822 141 A CB 0.718 19.647 19.000 -0.118 0.000 1.131 141 A HN 0.520 nan 8.150 nan 0.000 0.493 142 I N 1.847 122.324 120.570 -0.155 0.000 2.336 142 I HA 0.409 4.580 4.170 0.001 0.000 0.292 142 I C 0.082 176.108 176.117 -0.152 0.000 0.991 142 I CA -0.334 60.899 61.300 -0.113 0.000 1.227 142 I CB 1.230 39.160 38.000 -0.115 0.000 1.366 142 I HN 0.643 nan 8.210 nan 0.000 0.466 143 R N 4.326 124.736 120.500 -0.151 0.000 2.589 143 R HA 0.691 5.031 4.340 0.001 0.000 0.293 143 R C -0.902 175.160 176.300 -0.396 0.000 0.963 143 R CA -0.706 55.172 56.100 -0.371 0.000 0.905 143 R CB 1.981 31.940 30.300 -0.568 0.000 1.144 143 R HN 0.473 nan 8.270 nan 0.000 0.459 144 V N -0.825 118.789 119.914 -0.499 0.000 2.487 144 V HA 0.717 4.838 4.120 0.001 0.000 0.298 144 V C -1.094 174.796 176.094 -0.340 0.000 1.028 144 V CA -1.137 60.987 62.300 -0.293 0.000 0.860 144 V CB 1.179 32.855 31.823 -0.244 0.000 0.991 144 V HN 0.632 nan 8.190 nan 0.000 0.427 145 W N 2.000 123.384 121.300 0.141 0.000 2.578 145 W HA 0.636 5.296 4.660 0.000 0.000 0.364 145 W C 1.983 178.658 176.519 0.260 0.000 1.144 145 W CA 0.088 57.528 57.345 0.158 0.000 1.242 145 W CB 1.147 30.652 29.460 0.076 0.000 1.382 145 W HN 0.815 nan 8.180 nan 0.000 0.625 146 T N -1.545 113.236 114.554 0.379 0.000 2.649 146 T HA -0.409 3.941 4.350 0.001 0.000 0.268 146 T C 1.164 176.038 174.700 0.290 0.000 1.036 146 T CA 2.168 64.389 62.100 0.203 0.000 1.157 146 T CB -0.853 68.047 68.868 0.053 0.000 0.861 146 T HN 0.582 nan 8.240 nan 0.000 0.445 147 N N 1.944 120.794 118.700 0.250 0.000 2.585 147 N HA -0.069 4.671 4.740 0.001 0.000 0.188 147 N C 1.401 177.034 175.510 0.206 0.000 1.102 147 N CA 0.860 54.025 53.050 0.191 0.000 0.920 147 N CB -0.522 38.043 38.487 0.130 0.000 0.963 147 N HN 0.400 nan 8.380 nan 0.000 0.447 148 N N -0.824 118.036 118.700 0.267 0.000 2.353 148 N HA 0.056 4.796 4.740 0.001 0.000 0.185 148 N C -0.830 174.699 175.510 0.031 0.000 1.098 148 N CA 0.170 53.293 53.050 0.122 0.000 0.872 148 N CB 0.057 38.572 38.487 0.046 0.000 0.970 148 N HN 0.195 nan 8.380 nan 0.000 0.467 149 F N 0.664 120.660 119.950 0.077 0.000 2.394 149 F HA 0.303 4.830 4.527 0.000 0.000 0.340 149 F C 0.571 176.463 175.800 0.153 0.000 1.105 149 F CA -0.676 57.389 58.000 0.108 0.000 1.124 149 F CB 1.161 40.234 39.000 0.122 0.000 1.145 149 F HN -0.371 nan 8.300 nan 0.000 0.505 150 V N 3.034 123.108 119.914 0.266 0.000 2.495 150 V HA 0.649 4.769 4.120 0.001 0.000 0.298 150 V C 0.068 176.233 176.094 0.117 0.000 1.031 150 V CA -1.326 61.078 62.300 0.173 0.000 0.871 150 V CB 1.410 33.270 31.823 0.062 0.000 0.988 150 V HN 0.928 nan 8.190 nan 0.000 0.432 151 A N 4.665 127.479 122.820 -0.010 0.000 2.498 151 A HA 0.500 4.821 4.320 0.001 0.000 0.239 151 A C -0.007 177.436 177.584 -0.234 0.000 1.068 151 A CA -0.113 51.682 52.037 -0.404 0.000 0.766 151 A CB 0.186 18.941 19.000 -0.409 0.000 1.003 151 A HN 0.731 nan 8.150 nan 0.000 0.497 152 Q N 0.611 120.246 119.800 -0.274 0.000 2.306 152 Q HA 0.322 4.663 4.340 0.001 0.000 0.265 152 Q C 1.313 177.236 176.000 -0.128 0.000 1.022 152 Q CA 0.236 55.957 55.803 -0.137 0.000 0.853 152 Q CB 1.322 30.011 28.738 -0.082 0.000 1.327 152 Q HN 0.940 nan 8.270 nan 0.000 0.449 153 T N -2.397 112.111 114.554 -0.076 0.000 2.897 153 T HA -0.187 4.164 4.350 0.001 0.000 0.271 153 T C 0.885 175.555 174.700 -0.050 0.000 1.084 153 T CA 1.703 63.768 62.100 -0.058 0.000 1.123 153 T CB -0.052 68.794 68.868 -0.035 0.000 0.865 153 T HN 0.685 nan 8.240 nan 0.000 0.496 154 D N 0.933 121.305 120.400 -0.047 0.000 2.363 154 D HA 0.144 4.784 4.640 0.001 0.000 0.226 154 D C 1.733 178.010 176.300 -0.039 0.000 1.020 154 D CA 0.842 54.824 54.000 -0.031 0.000 0.892 154 D CB -0.484 40.306 40.800 -0.016 0.000 0.900 154 D HN 0.620 nan 8.370 nan 0.000 0.531 155 G N 0.563 109.318 108.800 -0.076 0.000 2.345 155 G HA2 -0.309 3.651 3.960 0.001 0.000 0.218 155 G HA3 -0.309 3.651 3.960 0.001 0.000 0.218 155 G C 0.696 175.522 174.900 -0.123 0.000 1.058 155 G CA 0.493 45.542 45.100 -0.084 0.000 0.632 155 G HN 0.751 nan 8.290 nan 0.000 0.508 156 T N -1.123 113.391 114.554 -0.066 0.000 2.698 156 T HA 0.578 4.928 4.350 0.001 0.000 0.295 156 T C 0.052 174.686 174.700 -0.109 0.000 1.007 156 T CA 0.184 62.295 62.100 0.019 0.000 0.980 156 T CB 1.252 70.159 68.868 0.066 0.000 1.036 156 T HN 0.526 nan 8.240 nan 0.000 0.526 157 Y N -0.407 119.945 120.300 0.086 0.000 2.485 157 Y HA 0.681 5.232 4.550 0.001 0.000 0.345 157 Y C 0.409 176.482 175.900 0.290 0.000 0.998 157 Y CA -1.072 57.133 58.100 0.175 0.000 1.059 157 Y CB 2.176 40.735 38.460 0.165 0.000 1.234 157 Y HN 0.766 nan 8.280 nan 0.000 0.461 158 K N 1.558 122.188 120.400 0.384 0.000 2.498 158 K HA 0.905 5.225 4.320 0.001 0.000 0.254 158 K C -1.774 174.722 176.600 -0.175 0.000 0.933 158 K CA -0.675 55.705 56.287 0.154 0.000 0.806 158 K CB 1.802 34.332 32.500 0.049 0.000 1.301 158 K HN 0.800 nan 8.250 nan 0.000 0.432 159 A N 1.698 124.181 122.820 -0.563 0.000 2.380 159 A HA 0.640 4.960 4.320 0.001 0.000 0.315 159 A C -1.079 176.270 177.584 -0.391 0.000 1.101 159 A CA -0.659 50.932 52.037 -0.744 0.000 0.771 159 A CB 1.783 19.835 19.000 -1.581 0.000 1.287 159 A HN 0.585 nan 8.150 nan 0.000 0.436 160 T N 2.114 116.498 114.554 -0.283 0.000 2.788 160 T HA 0.468 4.819 4.350 0.001 0.000 0.296 160 T C -0.464 174.129 174.700 -0.179 0.000 1.009 160 T CA 0.004 61.992 62.100 -0.188 0.000 0.949 160 T CB 0.258 69.049 68.868 -0.129 0.000 0.946 160 T HN 0.517 nan 8.240 nan 0.000 0.453 161 L N 3.651 124.769 121.223 -0.175 0.000 2.309 161 L HA 0.646 4.987 4.340 0.001 0.000 0.282 161 L C -0.446 176.344 176.870 -0.132 0.000 1.036 161 L CA -0.172 54.572 54.840 -0.159 0.000 0.806 161 L CB 1.199 43.153 42.059 -0.175 0.000 1.220 161 L HN 0.544 nan 8.230 nan 0.000 0.429 162 T N 5.834 120.323 114.554 -0.108 0.000 2.879 162 T HA 0.518 4.868 4.350 0.001 0.000 0.290 162 T C -0.453 174.208 174.700 -0.066 0.000 0.993 162 T CA -0.246 61.804 62.100 -0.084 0.000 0.975 162 T CB 1.233 70.067 68.868 -0.056 0.000 0.981 162 T HN 0.352 nan 8.240 nan 0.000 0.439 163 I N 2.723 123.259 120.570 -0.058 0.000 2.339 163 I HA 0.424 4.595 4.170 0.001 0.000 0.290 163 I C 0.565 176.758 176.117 0.127 0.000 0.994 163 I CA -0.476 60.814 61.300 -0.017 0.000 1.191 163 I CB 1.657 39.606 38.000 -0.086 0.000 1.343 163 I HN 0.544 nan 8.210 nan 0.000 0.458 164 S N 2.951 118.714 115.700 0.105 0.000 2.672 164 S HA 0.221 4.692 4.470 0.001 0.000 0.276 164 S C 1.371 176.031 174.600 0.101 0.000 1.207 164 S CA -0.138 58.124 58.200 0.103 0.000 1.002 164 S CB 1.355 64.560 63.200 0.009 0.000 0.998 164 S HN 0.763 nan 8.310 nan 0.000 0.542 165 T N 1.543 115.994 114.554 -0.172 0.000 2.929 165 T HA -0.073 4.278 4.350 0.001 0.000 0.271 165 T C 1.242 175.860 174.700 -0.137 0.000 1.085 165 T CA 1.078 62.946 62.100 -0.388 0.000 1.125 165 T CB -0.592 67.886 68.868 -0.650 0.000 0.874 165 T HN 0.622 nan 8.240 nan 0.000 0.494 166 N N 1.894 120.542 118.700 -0.087 0.000 2.453 166 N HA -0.050 4.691 4.740 0.001 0.000 0.183 166 N C 1.049 176.542 175.510 -0.029 0.000 1.041 166 N CA 1.045 54.063 53.050 -0.053 0.000 0.900 166 N CB -0.173 38.289 38.487 -0.042 0.000 0.961 166 N HN 0.577 nan 8.380 nan 0.000 0.443 167 D N -0.887 119.504 120.400 -0.015 0.000 2.346 167 D HA 0.029 4.669 4.640 0.001 0.000 0.206 167 D C -0.008 176.256 176.300 -0.060 0.000 1.001 167 D CA 0.447 54.424 54.000 -0.039 0.000 0.871 167 D CB 0.430 41.199 40.800 -0.052 0.000 0.943 167 D HN -0.063 nan 8.370 nan 0.000 0.518 168 S N 1.066 116.772 115.700 0.011 0.000 2.789 168 S HA 0.259 4.730 4.470 0.001 0.000 0.286 168 S C -2.042 172.582 174.600 0.041 0.000 1.153 168 S CA -1.453 56.752 58.200 0.009 0.000 1.084 168 S CB 1.778 65.032 63.200 0.089 0.000 1.036 168 S HN -0.246 nan 8.310 nan 0.000 0.484 169 P HA -0.102 nan 4.420 nan 0.000 0.218 169 P C 1.034 178.338 177.300 0.007 0.000 1.148 169 P CA 1.102 64.199 63.100 -0.004 0.000 0.822 169 P CB 0.117 31.821 31.700 0.006 0.000 0.784 170 N N -1.191 117.518 118.700 0.016 0.000 2.331 170 N HA -0.119 4.622 4.740 0.001 0.000 0.180 170 N C 1.417 177.012 175.510 0.142 0.000 1.019 170 N CA 0.420 53.495 53.050 0.041 0.000 0.881 170 N CB -0.789 37.704 38.487 0.010 0.000 0.972 170 N HN -0.082 nan 8.380 nan 0.000 0.435 171 F N 1.150 121.091 119.950 -0.016 0.000 2.163 171 F HA 0.047 4.574 4.527 0.000 0.000 0.297 171 F C 2.026 177.829 175.800 0.005 0.000 1.094 171 F CA 1.056 59.075 58.000 0.032 0.000 1.290 171 F CB -1.093 37.943 39.000 0.061 0.000 1.017 171 F HN 0.066 nan 8.300 nan 0.000 0.483 172 N N -0.335 118.328 118.700 -0.062 0.000 2.142 172 N HA -0.157 4.584 4.740 0.001 0.000 0.186 172 N C 1.697 177.140 175.510 -0.112 0.000 1.023 172 N CA 2.186 55.117 53.050 -0.198 0.000 0.852 172 N CB -0.421 37.975 38.487 -0.152 0.000 0.998 172 N HN 0.246 nan 8.380 nan 0.000 0.424 173 T N 0.600 115.104 114.554 -0.083 0.000 2.674 173 T HA -0.066 4.284 4.350 0.001 0.000 0.265 173 T C 1.905 176.527 174.700 -0.130 0.000 1.039 173 T CA 1.417 63.420 62.100 -0.162 0.000 1.150 173 T CB -0.294 68.403 68.868 -0.283 0.000 0.864 173 T HN 0.217 nan 8.240 nan 0.000 0.427 174 I N 1.336 121.903 120.570 -0.004 0.000 2.226 174 I HA -0.144 4.026 4.170 0.001 0.000 0.245 174 I C 2.861 179.072 176.117 0.156 0.000 1.100 174 I CA 1.121 62.514 61.300 0.156 0.000 1.374 174 I CB -0.451 37.679 38.000 0.217 0.000 1.057 174 I HN 0.178 nan 8.210 nan 0.000 0.413 175 A N 0.320 123.193 122.820 0.088 0.000 2.121 175 A HA -0.150 4.170 4.320 0.001 0.000 0.218 175 A C 2.130 179.677 177.584 -0.062 0.000 1.154 175 A CA 1.990 54.029 52.037 0.005 0.000 0.679 175 A CB -0.847 18.058 19.000 -0.158 0.000 0.795 175 A HN 0.541 nan 8.150 nan 0.000 0.458 176 T N -3.817 110.741 114.554 0.006 0.000 3.085 176 T HA 0.213 4.563 4.350 0.001 0.000 0.264 176 T C -0.100 174.755 174.700 0.258 0.000 1.019 176 T CA 0.312 62.439 62.100 0.045 0.000 0.910 176 T CB 0.040 68.889 68.868 -0.032 0.000 1.059 176 T HN 0.179 nan 8.240 nan 0.000 0.542 177 D N 1.316 121.884 120.400 0.281 0.000 2.485 177 D HA 0.630 5.270 4.640 0.001 0.000 0.229 177 D C 1.302 177.698 176.300 0.160 0.000 1.101 177 D CA -0.429 53.708 54.000 0.228 0.000 0.906 177 D CB 0.932 41.876 40.800 0.240 0.000 1.019 177 D HN 0.163 nan 8.370 nan 0.000 0.516 178 A N 3.331 126.120 122.820 -0.051 0.000 2.024 178 A HA -0.057 4.264 4.320 0.001 0.000 0.220 178 A C 2.068 179.509 177.584 -0.240 0.000 1.164 178 A CA 1.666 53.365 52.037 -0.563 0.000 0.643 178 A CB -0.355 18.224 19.000 -0.702 0.000 0.806 178 A HN 0.587 nan 8.150 nan 0.000 0.451 179 A N -1.357 121.415 122.820 -0.081 0.000 2.066 179 A HA 0.132 4.452 4.320 0.001 0.000 0.218 179 A C 0.857 178.429 177.584 -0.020 0.000 1.157 179 A CA 1.517 53.529 52.037 -0.041 0.000 0.670 179 A CB -0.065 18.935 19.000 -0.000 0.000 0.804 179 A HN 0.443 nan 8.150 nan 0.000 0.453 180 D N -1.502 118.914 120.400 0.026 0.000 2.826 180 D HA 0.124 4.764 4.640 0.001 0.000 0.239 180 D C 0.119 176.488 176.300 0.117 0.000 1.329 180 D CA 0.446 54.465 54.000 0.033 0.000 0.854 180 D CB -0.028 40.749 40.800 -0.038 0.000 1.494 180 D HN 0.023 nan 8.370 nan 0.000 0.540 181 S N -0.067 115.688 115.700 0.092 0.000 2.575 181 S HA 0.278 4.748 4.470 0.001 0.000 0.237 181 S C 0.325 174.984 174.600 0.098 0.000 0.975 181 S CA -0.376 57.914 58.200 0.151 0.000 0.960 181 S CB 0.300 63.638 63.200 0.230 0.000 0.822 181 S HN 0.137 nan 8.310 nan 0.000 0.472 182 V N 2.510 122.464 119.914 0.065 0.000 2.348 182 V HA 0.303 4.423 4.120 0.001 0.000 0.270 182 V C 0.172 176.306 176.094 0.066 0.000 1.037 182 V CA -0.749 61.577 62.300 0.043 0.000 0.872 182 V CB 1.140 32.969 31.823 0.010 0.000 1.002 182 V HN 0.329 nan 8.190 nan 0.000 0.464 183 V N 5.564 125.522 119.914 0.072 0.000 2.479 183 V HA 0.104 4.224 4.120 0.001 0.000 0.281 183 V C 1.401 177.662 176.094 0.277 0.000 1.031 183 V CA 0.772 63.169 62.300 0.160 0.000 1.038 183 V CB 1.049 32.936 31.823 0.107 0.000 0.981 183 V HN 1.085 nan 8.190 nan 0.000 0.478 184 T N 0.616 115.326 114.554 0.260 0.000 3.054 184 T HA 0.270 4.621 4.350 0.001 0.000 0.255 184 T C 0.475 175.434 174.700 0.432 0.000 1.035 184 T CA -0.194 62.042 62.100 0.228 0.000 0.941 184 T CB 0.027 68.948 68.868 0.090 0.000 1.026 184 T HN 0.547 nan 8.240 nan 0.000 0.533 185 N N -0.160 118.826 118.700 0.476 0.000 3.501 185 N HA 0.426 5.166 4.740 0.001 0.000 0.235 185 N C -2.270 173.356 175.510 0.193 0.000 1.442 185 N CA -0.624 52.630 53.050 0.339 0.000 0.872 185 N CB 1.543 40.157 38.487 0.212 0.000 1.414 185 N HN 0.309 nan 8.380 nan 0.000 0.485 186 M N 1.483 121.103 119.600 0.035 0.000 2.471 186 M HA 0.559 5.039 4.480 0.001 0.000 0.284 186 M C -1.741 174.556 176.300 -0.005 0.000 1.203 186 M CA -0.545 54.767 55.300 0.019 0.000 0.915 186 M CB 1.755 34.351 32.600 -0.007 0.000 1.734 186 M HN 0.487 nan 8.290 nan 0.000 0.485 187 I N 4.667 125.241 120.570 0.008 0.000 2.406 187 I HA 0.465 4.635 4.170 0.001 0.000 0.290 187 I C -1.256 174.818 176.117 -0.071 0.000 0.999 187 I CA -0.677 60.606 61.300 -0.027 0.000 1.124 187 I CB 1.819 39.808 38.000 -0.018 0.000 1.289 187 I HN 0.577 nan 8.210 nan 0.000 0.441 188 L N 5.943 127.093 121.223 -0.120 0.000 2.341 188 L HA 0.516 4.856 4.340 0.001 0.000 0.278 188 L C -1.078 175.685 176.870 -0.178 0.000 1.005 188 L CA -0.598 54.167 54.840 -0.126 0.000 0.818 188 L CB 1.521 43.451 42.059 -0.216 0.000 1.259 188 L HN 0.370 nan 8.230 nan 0.000 0.418 189 F N 2.696 122.544 119.950 -0.169 0.000 2.391 189 F HA 0.423 4.950 4.527 0.000 0.000 0.359 189 F C 0.116 175.842 175.800 -0.124 0.000 1.122 189 F CA -0.673 57.265 58.000 -0.104 0.000 1.120 189 F CB 1.456 40.395 39.000 -0.100 0.000 1.142 189 F HN -0.009 nan 8.300 nan 0.000 0.483 190 V N 2.975 122.902 119.914 0.022 0.000 2.409 190 V HA 0.821 4.942 4.120 0.001 0.000 0.291 190 V C 0.194 176.280 176.094 -0.013 0.000 1.020 190 V CA -0.754 61.524 62.300 -0.037 0.000 0.848 190 V CB 1.311 33.069 31.823 -0.107 0.000 0.990 190 V HN 0.872 nan 8.190 nan 0.000 0.430 191 G N 2.173 110.960 108.800 -0.021 0.000 2.524 191 G HA2 0.727 4.687 3.960 0.001 0.000 0.310 191 G HA3 0.727 4.687 3.960 0.001 0.000 0.310 191 G C -1.005 173.862 174.900 -0.054 0.000 1.279 191 G CA -0.534 44.556 45.100 -0.017 0.000 0.974 191 G HN 0.815 nan 8.290 nan 0.000 0.484 192 S N -0.360 115.313 115.700 -0.045 0.000 2.567 192 S HA 0.363 4.833 4.470 0.001 0.000 0.270 192 S C -0.220 174.355 174.600 -0.041 0.000 1.152 192 S CA -0.559 57.605 58.200 -0.060 0.000 0.835 192 S CB 1.435 64.596 63.200 -0.066 0.000 1.115 192 S HN 0.843 nan 8.310 nan 0.000 0.459 193 N N 1.269 119.942 118.700 -0.044 0.000 2.251 193 N HA 0.150 4.891 4.740 0.001 0.000 0.217 193 N C -0.283 175.200 175.510 -0.045 0.000 1.124 193 N CA -0.225 52.808 53.050 -0.028 0.000 0.843 193 N CB 0.665 39.148 38.487 -0.007 0.000 1.024 193 N HN 0.265 nan 8.380 nan 0.000 0.501 194 S N -0.055 115.609 115.700 -0.059 0.000 2.502 194 S HA 0.276 4.746 4.470 0.001 0.000 0.304 194 S C -0.408 174.159 174.600 -0.055 0.000 1.097 194 S CA -0.543 57.616 58.200 -0.068 0.000 1.045 194 S CB 1.239 64.380 63.200 -0.098 0.000 1.019 194 S HN -0.019 nan 8.310 nan 0.000 0.481 195 D N 2.817 123.188 120.400 -0.048 0.000 2.338 195 D HA 0.142 4.782 4.640 0.001 0.000 0.239 195 D C -0.201 176.072 176.300 -0.045 0.000 1.095 195 D CA 0.581 54.556 54.000 -0.041 0.000 0.888 195 D CB -0.218 40.562 40.800 -0.033 0.000 0.899 195 D HN 0.513 nan 8.370 nan 0.000 0.525 196 N N 0.712 119.381 118.700 -0.052 0.000 2.699 196 N HA 0.214 4.954 4.740 0.001 0.000 0.271 196 N C -1.308 174.171 175.510 -0.052 0.000 1.216 196 N CA -0.561 52.459 53.050 -0.050 0.000 0.844 196 N CB 0.631 39.094 38.487 -0.040 0.000 1.462 196 N HN -0.001 nan 8.380 nan 0.000 0.555 197 I N -1.161 119.376 120.570 -0.055 0.000 3.174 197 I HA 0.836 5.006 4.170 0.001 0.000 0.313 197 I C -0.996 175.083 176.117 -0.064 0.000 1.155 197 I CA -0.714 60.560 61.300 -0.044 0.000 0.977 197 I CB 2.343 40.317 38.000 -0.044 0.000 1.248 197 I HN 0.217 nan 8.210 nan 0.000 0.453 198 S N 2.586 118.254 115.700 -0.054 0.000 2.546 198 S HA 0.715 5.185 4.470 0.001 0.000 0.274 198 S C -0.891 173.646 174.600 -0.105 0.000 1.121 198 S CA -0.666 57.474 58.200 -0.100 0.000 0.887 198 S CB 1.930 65.089 63.200 -0.068 0.000 1.094 198 S HN 0.509 nan 8.310 nan 0.000 0.474 199 L N 2.175 123.286 121.223 -0.187 0.000 2.334 199 L HA 0.759 5.099 4.340 0.001 0.000 0.273 199 L C -0.915 175.921 176.870 -0.056 0.000 1.013 199 L CA -0.658 54.091 54.840 -0.152 0.000 0.816 199 L CB 1.813 43.720 42.059 -0.254 0.000 1.278 199 L HN 0.571 nan 8.230 nan 0.000 0.431 200 D N 0.732 121.189 120.400 0.094 0.000 2.654 200 D HA 0.240 4.880 4.640 0.001 0.000 0.231 200 D C -0.823 175.625 176.300 0.246 0.000 1.239 200 D CA -0.298 53.870 54.000 0.280 0.000 0.790 200 D CB 1.226 42.138 40.800 0.187 0.000 1.480 200 D HN 0.479 nan 8.370 nan 0.000 0.442 201 N N 1.479 120.381 118.700 0.336 0.000 2.738 201 N HA -0.181 4.559 4.740 0.001 0.000 0.249 201 N C -0.556 175.061 175.510 0.179 0.000 1.047 201 N CA 0.606 53.841 53.050 0.307 0.000 0.707 201 N CB -1.192 37.399 38.487 0.173 0.000 0.937 201 N HN 0.487 nan 8.380 nan 0.000 0.545 202 I N 0.818 121.548 120.570 0.268 0.000 2.363 202 I HA 0.052 4.223 4.170 0.001 0.000 0.292 202 I C 0.866 177.124 176.117 0.235 0.000 1.075 202 I CA 0.161 61.540 61.300 0.132 0.000 1.333 202 I CB 0.316 38.356 38.000 0.068 0.000 1.415 202 I HN 0.145 nan 8.210 nan 0.000 0.502 203 K N 5.495 125.869 120.400 -0.042 0.000 2.532 203 K HA 0.590 4.910 4.320 0.001 0.000 0.265 203 K C -1.477 175.028 176.600 -0.158 0.000 0.948 203 K CA -0.829 55.435 56.287 -0.039 0.000 0.842 203 K CB 1.619 33.881 32.500 -0.397 0.000 1.392 203 K HN 0.099 nan 8.250 nan 0.000 0.436 204 F N 1.203 121.202 119.950 0.083 0.000 2.399 204 F HA 0.489 5.016 4.527 0.001 0.000 0.334 204 F C 0.601 176.438 175.800 0.060 0.000 1.097 204 F CA 0.165 58.219 58.000 0.091 0.000 1.076 204 F CB 2.149 41.242 39.000 0.154 0.000 1.162 204 F HN 0.826 nan 8.300 nan 0.000 0.495 205 T N 0.000 114.700 114.554 0.244 0.000 3.816 205 T HA 0.000 4.350 4.350 0.001 0.000 0.228 205 T CA 0.000 62.176 62.100 0.127 0.000 1.349 205 T CB 0.000 68.885 68.868 0.028 0.000 0.612 205 T HN 0.000 nan 8.240 nan 0.000 0.658