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 1ppw_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.591 176.600 -0.015 0.000 1.382 4 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 4 E CB 0.000 29.634 29.700 -0.110 0.000 0.812 5 H N -0.601 118.446 119.070 -0.039 0.000 2.960 5 H HA 0.751 5.288 4.556 -0.031 0.000 0.338 5 H C -0.897 174.374 175.328 -0.095 0.000 1.261 5 H CA -0.486 55.518 56.048 -0.073 0.000 1.136 5 H CB 1.235 30.963 29.762 -0.057 0.000 1.875 5 H HN 0.374 nan 8.280 nan 0.000 0.550 6 V N -0.691 119.235 119.914 0.020 0.000 2.919 6 V HA 0.560 4.624 4.120 -0.093 0.000 0.316 6 V C -0.196 175.970 176.094 0.120 0.000 1.077 6 V CA -1.085 61.185 62.300 -0.049 0.000 0.977 6 V CB 1.800 33.334 31.823 -0.481 0.000 1.039 6 V HN 0.659 nan 8.190 nan 0.000 0.441 7 I N 3.748 124.417 120.570 0.166 0.000 2.312 7 I HA 0.346 4.460 4.170 -0.093 0.000 0.290 7 I C -0.185 175.995 176.117 0.105 0.000 1.008 7 I CA -0.387 60.997 61.300 0.140 0.000 1.226 7 I CB 1.456 39.550 38.000 0.157 0.000 1.371 7 I HN 0.537 nan 8.210 nan 0.000 0.468 8 L N 7.253 128.503 121.223 0.044 0.000 2.410 8 L HA 0.296 4.580 4.340 -0.093 0.000 0.273 8 L C -0.266 176.624 176.870 0.033 0.000 1.152 8 L CA -0.046 54.815 54.840 0.034 0.000 0.855 8 L CB 0.548 42.602 42.059 -0.008 0.000 1.129 8 L HN 0.411 nan 8.230 nan 0.000 0.463 9 L N 3.870 125.111 121.223 0.031 0.000 2.346 9 L HA 0.421 4.705 4.340 -0.093 0.000 0.274 9 L C 0.256 177.126 176.870 0.001 0.000 1.007 9 L CA -0.577 54.272 54.840 0.016 0.000 0.818 9 L CB 1.753 43.820 42.059 0.013 0.000 1.284 9 L HN 0.709 nan 8.230 nan 0.000 0.424 10 N N 1.632 120.331 118.700 -0.001 0.000 2.381 10 N HA 0.307 4.991 4.740 -0.093 0.000 0.289 10 N C 1.134 176.638 175.510 -0.009 0.000 1.288 10 N CA -0.142 52.904 53.050 -0.006 0.000 0.960 10 N CB 0.744 39.228 38.487 -0.004 0.000 1.116 10 N HN 0.610 nan 8.380 nan 0.000 0.557 11 A N -0.471 122.344 122.820 -0.010 0.000 1.869 11 A HA -0.233 4.032 4.320 -0.093 0.000 0.218 11 A C 1.445 179.024 177.584 -0.009 0.000 1.203 11 A CA 1.430 53.461 52.037 -0.011 0.000 0.638 11 A CB -0.842 18.154 19.000 -0.007 0.000 0.831 11 A HN 0.760 nan 8.150 nan 0.000 0.450 12 Q N -0.714 119.085 119.800 -0.003 0.000 2.471 12 Q HA 0.288 4.572 4.340 -0.093 0.000 0.223 12 Q C 0.697 176.697 176.000 0.001 0.000 1.045 12 Q CA 0.592 56.395 55.803 0.001 0.000 0.956 12 Q CB 0.806 29.547 28.738 0.005 0.000 1.249 12 Q HN 0.307 nan 8.270 nan 0.000 0.549 13 G N 1.270 110.073 108.800 0.005 0.000 3.392 13 G HA2 0.244 4.148 3.960 -0.093 0.000 0.247 13 G HA3 0.244 4.148 3.960 -0.093 0.000 0.247 13 G C -0.206 174.704 174.900 0.018 0.000 1.161 13 G CA -0.245 44.861 45.100 0.010 0.000 1.739 13 G HN 0.254 nan 8.290 nan 0.000 0.619 14 V N 1.504 121.426 119.914 0.013 0.000 2.432 14 V HA 0.191 4.255 4.120 -0.093 0.000 0.271 14 V C -1.879 174.225 176.094 0.016 0.000 1.046 14 V CA -1.950 60.359 62.300 0.015 0.000 0.945 14 V CB 1.549 33.378 31.823 0.010 0.000 0.992 14 V HN 0.144 nan 8.190 nan 0.000 0.471 15 P HA 0.080 nan 4.420 nan 0.000 0.262 15 P C 0.723 178.027 177.300 0.007 0.000 1.182 15 P CA 0.401 63.514 63.100 0.022 0.000 0.761 15 P CB 0.474 32.191 31.700 0.029 0.000 0.795 16 T N -0.103 114.451 114.554 -0.000 0.000 3.016 16 T HA 0.532 4.826 4.350 -0.093 0.000 0.271 16 T C 0.586 175.273 174.700 -0.022 0.000 0.968 16 T CA 0.219 62.313 62.100 -0.010 0.000 0.891 16 T CB 0.112 68.974 68.868 -0.010 0.000 1.149 16 T HN 0.552 nan 8.240 nan 0.000 0.524 17 G N 0.888 109.671 108.800 -0.028 0.000 2.323 17 G HA2 0.480 4.384 3.960 -0.093 0.000 0.291 17 G HA3 0.480 4.384 3.960 -0.093 0.000 0.291 17 G C -1.255 173.605 174.900 -0.066 0.000 1.278 17 G CA -0.116 44.953 45.100 -0.052 0.000 0.860 17 G HN 0.758 nan 8.290 nan 0.000 0.504 18 T N -1.967 112.525 114.554 -0.103 0.000 2.865 18 T HA 0.833 5.128 4.350 -0.093 0.000 0.294 18 T C -0.795 173.845 174.700 -0.100 0.000 1.119 18 T CA -0.821 61.205 62.100 -0.123 0.000 1.007 18 T CB 2.018 70.697 68.868 -0.316 0.000 1.225 18 T HN 0.845 nan 8.240 nan 0.000 0.515 19 L N 0.452 121.626 121.223 -0.081 0.000 2.434 19 L HA 0.545 4.829 4.340 -0.093 0.000 0.260 19 L C -0.002 176.843 176.870 -0.041 0.000 0.983 19 L CA -1.199 53.590 54.840 -0.084 0.000 0.820 19 L CB 2.141 44.119 42.059 -0.136 0.000 1.361 19 L HN 0.803 nan 8.230 nan 0.000 0.410 20 E N 2.423 122.608 120.200 -0.024 0.000 2.442 20 E HA -0.089 4.206 4.350 -0.093 0.000 0.262 20 E C 0.340 176.923 176.600 -0.028 0.000 1.004 20 E CA 0.226 56.631 56.400 0.008 0.000 0.928 20 E CB 1.123 30.835 29.700 0.020 0.000 0.937 20 E HN 0.629 nan 8.360 nan 0.000 0.446 21 K N 3.964 124.356 120.400 -0.014 0.000 2.026 21 K HA -0.228 4.036 4.320 -0.093 0.000 0.208 21 K C 1.896 178.528 176.600 0.053 0.000 1.048 21 K CA 1.262 57.516 56.287 -0.054 0.000 0.929 21 K CB -0.283 32.195 32.500 -0.037 0.000 0.713 21 K HN 0.602 nan 8.250 nan 0.000 0.439 22 Y N 0.759 121.055 120.300 -0.007 0.000 2.145 22 Y HA -0.174 4.313 4.550 -0.104 0.000 0.286 22 Y C 2.003 177.907 175.900 0.008 0.000 1.145 22 Y CA 1.749 59.864 58.100 0.026 0.000 1.148 22 Y CB -0.390 38.075 38.460 0.008 0.000 0.981 22 Y HN 0.183 nan 8.280 nan 0.000 0.507 23 A N -0.299 122.577 122.820 0.092 0.000 2.178 23 A HA -0.025 4.240 4.320 -0.093 0.000 0.218 23 A C 2.183 179.694 177.584 -0.123 0.000 1.157 23 A CA 1.443 53.478 52.037 -0.003 0.000 0.689 23 A CB -1.147 17.863 19.000 0.016 0.000 0.787 23 A HN 0.539 nan 8.150 nan 0.000 0.465 24 A N -1.241 121.447 122.820 -0.219 0.000 2.081 24 A HA 0.176 4.440 4.320 -0.093 0.000 0.214 24 A C 0.568 177.836 177.584 -0.527 0.000 1.158 24 A CA 0.176 51.962 52.037 -0.418 0.000 0.724 24 A CB -0.276 18.336 19.000 -0.647 0.000 0.826 24 A HN 0.591 nan 8.150 nan 0.000 0.463 25 H N 0.404 119.338 119.070 -0.226 0.000 2.597 25 H HA 0.484 4.985 4.556 -0.092 0.000 0.303 25 H C 0.494 175.717 175.328 -0.174 0.000 1.057 25 H CA 0.558 56.507 56.048 -0.165 0.000 1.261 25 H CB 0.970 30.640 29.762 -0.155 0.000 1.397 25 H HN 0.382 nan 8.280 nan 0.000 0.461 26 T N -1.122 113.406 114.554 -0.043 0.000 2.626 26 T HA 0.562 4.856 4.350 -0.093 0.000 0.279 26 T C 1.237 175.914 174.700 -0.040 0.000 0.983 26 T CA -0.383 61.681 62.100 -0.060 0.000 1.059 26 T CB 0.823 69.651 68.868 -0.066 0.000 1.396 26 T HN 0.357 nan 8.240 nan 0.000 0.519 27 A N -0.311 122.483 122.820 -0.042 0.000 2.168 27 A HA 0.196 4.460 4.320 -0.093 0.000 0.215 27 A C 0.868 178.440 177.584 -0.020 0.000 1.152 27 A CA 0.899 52.917 52.037 -0.033 0.000 0.716 27 A CB -0.625 18.356 19.000 -0.032 0.000 0.794 27 A HN 0.729 nan 8.150 nan 0.000 0.465 28 D N -0.005 120.380 120.400 -0.024 0.000 2.788 28 D HA 0.143 4.728 4.640 -0.093 0.000 0.289 28 D C -0.446 175.838 176.300 -0.027 0.000 1.340 28 D CA 0.072 54.059 54.000 -0.022 0.000 0.831 28 D CB 0.113 40.898 40.800 -0.025 0.000 1.103 28 D HN 0.062 nan 8.370 nan 0.000 0.476 29 T N 1.709 116.252 114.554 -0.018 0.000 2.908 29 T HA 0.059 4.353 4.350 -0.093 0.000 0.301 29 T C 0.944 175.638 174.700 -0.011 0.000 1.019 29 T CA 0.057 62.143 62.100 -0.022 0.000 1.152 29 T CB 0.895 69.785 68.868 0.037 0.000 0.966 29 T HN -0.017 nan 8.240 nan 0.000 0.540 30 R N 1.895 122.387 120.500 -0.014 0.000 2.500 30 R HA 0.351 4.635 4.340 -0.093 0.000 0.275 30 R C -0.043 176.291 176.300 0.056 0.000 1.051 30 R CA -1.095 55.005 56.100 -0.002 0.000 1.088 30 R CB 0.562 30.848 30.300 -0.022 0.000 1.063 30 R HN 0.411 nan 8.270 nan 0.000 0.511 31 L N 4.174 125.393 121.223 -0.007 0.000 2.578 31 L HA -0.065 4.220 4.340 -0.093 0.000 0.279 31 L C 0.174 177.062 176.870 0.030 0.000 1.227 31 L CA 1.127 55.934 54.840 -0.056 0.000 0.900 31 L CB -0.204 41.814 42.059 -0.069 0.000 1.144 31 L HN 0.672 nan 8.230 nan 0.000 0.496 32 H N 3.071 122.098 119.070 -0.072 0.000 2.942 32 H HA 0.404 4.913 4.556 -0.079 0.000 0.316 32 H C -1.379 173.959 175.328 0.016 0.000 1.323 32 H CA -1.362 54.670 56.048 -0.027 0.000 1.144 32 H CB 0.838 30.576 29.762 -0.041 0.000 1.866 32 H HN 0.495 nan 8.280 nan 0.000 0.545 33 L N 1.000 122.347 121.223 0.206 0.000 2.349 33 L HA 0.617 4.902 4.340 -0.093 0.000 0.275 33 L C -0.081 176.931 176.870 0.237 0.000 1.115 33 L CA 0.425 55.362 54.840 0.163 0.000 0.820 33 L CB 0.514 42.678 42.059 0.175 0.000 1.135 33 L HN 0.955 nan 8.230 nan 0.000 0.445 34 A N 3.549 126.441 122.820 0.119 0.000 2.581 34 A HA 0.801 5.065 4.320 -0.093 0.000 0.290 34 A C -1.491 176.181 177.584 0.148 0.000 1.119 34 A CA -0.492 51.560 52.037 0.026 0.000 0.670 34 A CB 1.069 19.944 19.000 -0.208 0.000 1.280 34 A HN 0.646 nan 8.150 nan 0.000 0.425 35 F N -1.175 118.775 119.950 0.000 0.000 2.603 35 F HA 0.903 5.371 4.527 -0.099 0.000 0.317 35 F C -0.278 175.584 175.800 0.104 0.000 1.066 35 F CA -0.761 57.320 58.000 0.135 0.000 0.941 35 F CB 1.629 40.724 39.000 0.157 0.000 1.291 35 F HN 0.405 nan 8.300 nan 0.000 0.472 36 S N 0.735 116.673 115.700 0.396 0.000 2.566 36 S HA 0.764 5.178 4.470 -0.093 0.000 0.298 36 S C -1.161 173.769 174.600 0.551 0.000 1.083 36 S CA -0.726 57.657 58.200 0.305 0.000 0.978 36 S CB 1.736 65.113 63.200 0.296 0.000 1.073 36 S HN 0.918 nan 8.310 nan 0.000 0.491 37 S N 1.463 117.403 115.700 0.399 0.000 2.572 37 S HA 0.632 5.047 4.470 -0.093 0.000 0.274 37 S C -2.336 172.406 174.600 0.236 0.000 1.150 37 S CA -0.649 57.808 58.200 0.428 0.000 0.944 37 S CB 0.418 63.855 63.200 0.396 0.000 1.071 37 S HN 0.594 nan 8.310 nan 0.000 0.479 38 W N 4.545 125.861 121.300 0.027 0.000 2.329 38 W HA 0.590 5.193 4.660 -0.094 0.000 0.312 38 W C -0.593 175.829 176.519 -0.162 0.000 1.054 38 W CA -0.871 56.397 57.345 -0.128 0.000 1.245 38 W CB 0.992 30.376 29.460 -0.125 0.000 1.255 38 W HN 0.487 nan 8.180 nan 0.000 0.436 39 L N 4.446 125.612 121.223 -0.094 0.000 2.282 39 L HA 0.568 4.852 4.340 -0.093 0.000 0.288 39 L C -0.648 176.192 176.870 -0.050 0.000 1.033 39 L CA -0.798 54.059 54.840 0.028 0.000 0.807 39 L CB 0.562 42.651 42.059 0.050 0.000 1.209 39 L HN 0.165 nan 8.230 nan 0.000 0.423 40 F N 1.389 121.488 119.950 0.250 0.000 2.507 40 F HA 0.421 4.892 4.527 -0.093 0.000 0.327 40 F C 0.492 176.498 175.800 0.344 0.000 1.068 40 F CA -0.940 57.268 58.000 0.347 0.000 0.965 40 F CB 1.339 40.534 39.000 0.325 0.000 1.192 40 F HN 0.509 nan 8.300 nan 0.000 0.476 41 N N 0.794 119.751 118.700 0.428 0.000 2.491 41 N HA 0.442 5.126 4.740 -0.093 0.000 0.279 41 N C 0.652 176.224 175.510 0.103 0.000 1.236 41 N CA -0.234 52.880 53.050 0.105 0.000 0.982 41 N CB 0.236 38.485 38.487 -0.397 0.000 1.194 41 N HN 0.611 nan 8.380 nan 0.000 0.582 42 A N -0.127 122.702 122.820 0.014 0.000 1.986 42 A HA -0.189 4.076 4.320 -0.093 0.000 0.220 42 A C 1.658 179.252 177.584 0.016 0.000 1.171 42 A CA 1.646 53.695 52.037 0.019 0.000 0.640 42 A CB -0.643 18.348 19.000 -0.014 0.000 0.811 42 A HN 0.683 nan 8.150 nan 0.000 0.451 43 K N -1.736 118.659 120.400 -0.008 0.000 2.418 43 K HA 0.248 4.512 4.320 -0.093 0.000 0.195 43 K C 1.155 177.793 176.600 0.062 0.000 1.035 43 K CA 0.816 57.106 56.287 0.005 0.000 1.003 43 K CB -0.037 32.444 32.500 -0.032 0.000 0.793 43 K HN 0.774 nan 8.250 nan 0.000 0.494 44 G N 0.572 109.451 108.800 0.133 0.000 2.157 44 G HA2 -0.276 3.628 3.960 -0.093 0.000 0.239 44 G HA3 -0.276 3.628 3.960 -0.093 0.000 0.239 44 G C -0.394 174.706 174.900 0.333 0.000 0.982 44 G CA -0.249 44.985 45.100 0.225 0.000 0.650 44 G HN 0.329 nan 8.290 nan 0.000 0.527 45 Q N -0.384 119.586 119.800 0.284 0.000 2.327 45 Q HA 0.589 4.873 4.340 -0.093 0.000 0.254 45 Q C 0.265 176.547 176.000 0.469 0.000 0.952 45 Q CA -0.656 55.358 55.803 0.351 0.000 0.884 45 Q CB 1.792 30.721 28.738 0.319 0.000 1.224 45 Q HN 0.382 nan 8.270 nan 0.000 0.422 46 L N 3.212 124.595 121.223 0.267 0.000 2.367 46 L HA 0.239 4.524 4.340 -0.093 0.000 0.275 46 L C -1.133 175.701 176.870 -0.060 0.000 1.129 46 L CA -0.230 54.536 54.840 -0.123 0.000 0.839 46 L CB 0.587 42.530 42.059 -0.192 0.000 1.133 46 L HN 0.536 nan 8.230 nan 0.000 0.453 47 L N 6.551 127.575 121.223 -0.332 0.000 2.265 47 L HA 0.521 4.805 4.340 -0.093 0.000 0.288 47 L C -0.851 175.755 176.870 -0.440 0.000 1.058 47 L CA 0.055 54.483 54.840 -0.688 0.000 0.809 47 L CB 1.155 42.489 42.059 -1.208 0.000 1.179 47 L HN 0.435 nan 8.230 nan 0.000 0.429 48 V N 4.352 124.093 119.914 -0.288 0.000 2.483 48 V HA 0.678 4.743 4.120 -0.093 0.000 0.295 48 V C 0.404 176.543 176.094 0.076 0.000 1.035 48 V CA -0.140 62.083 62.300 -0.129 0.000 0.896 48 V CB 1.643 33.426 31.823 -0.067 0.000 0.986 48 V HN 0.946 nan 8.190 nan 0.000 0.447 49 T N 2.242 116.837 114.554 0.069 0.000 2.926 49 T HA 0.693 4.987 4.350 -0.093 0.000 0.289 49 T C -0.568 174.054 174.700 -0.131 0.000 1.054 49 T CA -0.960 61.164 62.100 0.040 0.000 1.015 49 T CB 2.134 70.945 68.868 -0.095 0.000 1.167 49 T HN 0.555 nan 8.240 nan 0.000 0.526 50 R N 0.473 120.690 120.500 -0.472 0.000 2.393 50 R HA 0.441 4.726 4.340 -0.093 0.000 0.315 50 R C -0.347 175.723 176.300 -0.384 0.000 0.952 50 R CA -0.766 54.846 56.100 -0.813 0.000 0.842 50 R CB 1.081 30.450 30.300 -1.551 0.000 1.163 50 R HN 0.653 nan 8.270 nan 0.000 0.450 51 R N 1.943 122.296 120.500 -0.245 0.000 2.537 51 R HA 0.150 4.434 4.340 -0.093 0.000 0.280 51 R C 0.220 176.458 176.300 -0.104 0.000 1.058 51 R CA 0.021 56.061 56.100 -0.101 0.000 1.057 51 R CB 0.687 30.997 30.300 0.016 0.000 0.973 51 R HN 0.592 nan 8.270 nan 0.000 0.438 52 A N 3.024 125.807 122.820 -0.061 0.000 2.492 52 A HA -0.002 4.263 4.320 -0.093 0.000 0.236 52 A C 1.217 178.785 177.584 -0.026 0.000 1.078 52 A CA -0.182 51.826 52.037 -0.049 0.000 0.773 52 A CB 0.117 19.104 19.000 -0.022 0.000 1.023 52 A HN 0.859 nan 8.150 nan 0.000 0.504 53 L N 1.353 122.561 121.223 -0.026 0.000 2.456 53 L HA -0.116 4.169 4.340 -0.093 0.000 0.224 53 L C 2.356 179.234 176.870 0.012 0.000 1.148 53 L CA 1.380 56.214 54.840 -0.011 0.000 0.825 53 L CB -0.321 41.730 42.059 -0.014 0.000 0.937 53 L HN 0.896 nan 8.230 nan 0.000 0.450 54 S N -2.090 113.622 115.700 0.020 0.000 2.558 54 S HA 0.062 4.477 4.470 -0.093 0.000 0.217 54 S C 0.871 175.515 174.600 0.074 0.000 0.975 54 S CA -0.341 57.884 58.200 0.043 0.000 0.912 54 S CB -0.089 63.132 63.200 0.035 0.000 0.776 54 S HN 0.166 nan 8.310 nan 0.000 0.526 55 K N 1.833 122.272 120.400 0.065 0.000 2.469 55 K HA 0.085 4.350 4.320 -0.093 0.000 0.274 55 K C 0.922 177.570 176.600 0.079 0.000 0.983 55 K CA -0.035 56.302 56.287 0.084 0.000 0.974 55 K CB 0.619 33.167 32.500 0.081 0.000 0.913 55 K HN 0.239 nan 8.250 nan 0.000 0.493 56 K N 1.109 121.546 120.400 0.062 0.000 2.062 56 K HA -0.052 4.212 4.320 -0.093 0.000 0.205 56 K C 0.393 176.965 176.600 -0.047 0.000 1.051 56 K CA 0.998 57.270 56.287 -0.025 0.000 0.941 56 K CB 0.208 32.572 32.500 -0.228 0.000 0.719 56 K HN 0.647 nan 8.250 nan 0.000 0.440 57 A N 0.103 122.923 122.820 -0.001 0.000 2.317 57 A HA 0.309 4.573 4.320 -0.093 0.000 0.327 57 A C -0.842 176.938 177.584 0.326 0.000 1.178 57 A CA -0.537 51.556 52.037 0.093 0.000 0.817 57 A CB 0.094 19.228 19.000 0.223 0.000 1.189 57 A HN 0.490 nan 8.150 nan 0.000 0.489 58 W N 0.824 122.202 121.300 0.129 0.000 6.840 58 W HA -0.122 4.480 4.660 -0.097 0.000 0.413 58 W C -2.225 174.341 176.519 0.077 0.000 1.605 58 W CA 0.412 57.849 57.345 0.153 0.000 1.122 58 W CB -1.955 27.702 29.460 0.328 0.000 2.811 58 W HN 0.526 nan 8.180 nan 0.000 1.578 59 P HA 0.210 nan 4.420 nan 0.000 0.271 59 P C 0.967 178.293 177.300 0.043 0.000 1.218 59 P CA 1.574 64.719 63.100 0.075 0.000 0.780 59 P CB 0.705 32.424 31.700 0.032 0.000 0.901 60 G N 0.839 109.626 108.800 -0.022 0.000 2.203 60 G HA2 -0.192 3.713 3.960 -0.093 0.000 0.263 60 G HA3 -0.192 3.713 3.960 -0.093 0.000 0.263 60 G C -0.053 174.769 174.900 -0.130 0.000 1.012 60 G CA 0.009 45.050 45.100 -0.097 0.000 0.749 60 G HN 0.521 nan 8.290 nan 0.000 0.512 61 V N -0.492 119.377 119.914 -0.075 0.000 2.532 61 V HA 0.645 4.709 4.120 -0.093 0.000 0.295 61 V C 0.390 176.389 176.094 -0.158 0.000 1.041 61 V CA -0.947 61.332 62.300 -0.034 0.000 0.926 61 V CB 1.325 33.241 31.823 0.155 0.000 0.992 61 V HN 0.307 nan 8.190 nan 0.000 0.457 62 W N 2.719 123.983 121.300 -0.058 0.000 2.287 62 W HA 0.580 5.186 4.660 -0.091 0.000 0.313 62 W C 0.645 177.122 176.519 -0.069 0.000 1.267 62 W CA 0.444 57.764 57.345 -0.042 0.000 1.201 62 W CB 1.306 30.753 29.460 -0.021 0.000 1.196 62 W HN 0.634 nan 8.180 nan 0.000 0.536 63 T N 1.709 116.325 114.554 0.104 0.000 2.671 63 T HA 0.268 4.562 4.350 -0.093 0.000 0.300 63 T C -0.284 174.231 174.700 -0.309 0.000 1.238 63 T CA -0.871 61.114 62.100 -0.192 0.000 1.020 63 T CB 0.386 69.107 68.868 -0.245 0.000 1.503 63 T HN 0.477 nan 8.240 nan 0.000 0.497 64 N N 0.351 118.711 118.700 -0.566 0.000 2.285 64 N HA 0.271 4.956 4.740 -0.093 0.000 0.262 64 N C 1.254 176.467 175.510 -0.496 0.000 1.299 64 N CA 0.081 52.615 53.050 -0.859 0.000 0.930 64 N CB 0.143 37.617 38.487 -1.690 0.000 1.157 64 N HN 0.354 nan 8.380 nan 0.000 0.532 65 S N -1.304 114.099 115.700 -0.496 0.000 2.343 65 S HA -0.074 4.341 4.470 -0.093 0.000 0.219 65 S C 0.668 175.165 174.600 -0.172 0.000 1.033 65 S CA 0.921 58.941 58.200 -0.301 0.000 1.014 65 S CB -0.230 62.814 63.200 -0.260 0.000 0.915 65 S HN 0.496 nan 8.310 nan 0.000 0.435 66 V N 0.400 120.255 119.914 -0.098 0.000 2.851 66 V HA 0.564 4.628 4.120 -0.093 0.000 0.307 66 V C -1.751 174.339 176.094 -0.008 0.000 1.129 66 V CA -0.888 61.410 62.300 -0.003 0.000 0.932 66 V CB 1.461 33.340 31.823 0.093 0.000 1.024 66 V HN 0.487 nan 8.190 nan 0.000 0.426 67 C N 4.419 123.619 119.300 -0.167 0.000 2.802 67 C HA 1.084 5.488 4.460 -0.093 0.000 0.307 67 C C 0.573 175.047 174.990 -0.860 0.000 1.222 67 C CA 0.051 58.760 59.018 -0.515 0.000 1.580 67 C CB 0.867 28.411 27.740 -0.326 0.000 2.119 67 C HN 1.444 nan 8.230 nan 0.000 0.479 68 G N 0.060 107.904 108.800 -1.594 0.000 2.490 68 G HA2 0.603 4.507 3.960 -0.093 0.000 0.308 68 G HA3 0.603 4.507 3.960 -0.093 0.000 0.308 68 G C -2.263 172.109 174.900 -0.881 0.000 1.286 68 G CA -0.521 43.929 45.100 -1.082 0.000 0.825 68 G HN 0.754 nan 8.290 nan 0.000 0.479 69 H N 0.767 119.829 119.070 -0.013 0.000 2.991 69 H HA 0.472 4.979 4.556 -0.081 0.000 0.304 69 H C -2.471 172.949 175.328 0.154 0.000 1.040 69 H CA -1.261 54.850 56.048 0.104 0.000 1.410 69 H CB 1.933 31.734 29.762 0.065 0.000 1.529 69 H HN 0.234 nan 8.280 nan 0.000 0.509 70 P HA -0.035 nan 4.420 nan 0.000 0.268 70 P C -0.165 177.183 177.300 0.079 0.000 1.205 70 P CA -0.189 63.009 63.100 0.164 0.000 0.771 70 P CB 0.865 32.654 31.700 0.149 0.000 0.858 71 Q N 1.343 121.137 119.800 -0.010 0.000 2.249 71 Q HA 0.321 4.605 4.340 -0.093 0.000 0.226 71 Q C 0.267 176.368 176.000 0.168 0.000 0.983 71 Q CA -0.929 54.835 55.803 -0.065 0.000 0.930 71 Q CB 0.372 28.994 28.738 -0.193 0.000 1.193 71 Q HN 0.418 nan 8.270 nan 0.000 0.508 72 L N 0.563 122.024 121.223 0.397 0.000 2.525 72 L HA 0.045 4.329 4.340 -0.093 0.000 0.278 72 L C 1.275 178.212 176.870 0.110 0.000 1.218 72 L CA 1.295 56.255 54.840 0.199 0.000 0.878 72 L CB -0.043 42.092 42.059 0.126 0.000 1.127 72 L HN 0.999 nan 8.230 nan 0.000 0.492 73 G N 2.056 110.900 108.800 0.073 0.000 2.166 73 G HA2 -0.314 3.591 3.960 -0.093 0.000 0.260 73 G HA3 -0.314 3.591 3.960 -0.093 0.000 0.260 73 G C 0.174 175.095 174.900 0.035 0.000 0.986 73 G CA 0.468 45.596 45.100 0.046 0.000 0.683 73 G HN 0.686 nan 8.290 nan 0.000 0.527 74 E N 0.930 121.152 120.200 0.037 0.000 2.175 74 E HA 0.557 4.851 4.350 -0.093 0.000 0.278 74 E C 0.856 177.452 176.600 -0.007 0.000 0.969 74 E CA -0.063 56.341 56.400 0.007 0.000 0.796 74 E CB 0.818 30.517 29.700 -0.002 0.000 1.104 74 E HN 0.443 nan 8.360 nan 0.000 0.395 75 S N 3.134 118.815 115.700 -0.032 0.000 2.572 75 S HA 0.024 4.438 4.470 -0.093 0.000 0.279 75 S C 0.846 175.372 174.600 -0.123 0.000 1.341 75 S CA -0.048 58.121 58.200 -0.051 0.000 1.043 75 S CB 0.883 64.049 63.200 -0.056 0.000 0.887 75 S HN 0.744 nan 8.310 nan 0.000 0.516 76 N N 1.680 120.303 118.700 -0.128 0.000 2.091 76 N HA -0.209 4.475 4.740 -0.093 0.000 0.193 76 N C 1.412 176.559 175.510 -0.605 0.000 1.021 76 N CA 1.943 54.821 53.050 -0.287 0.000 0.862 76 N CB -0.207 38.194 38.487 -0.143 0.000 1.018 76 N HN 0.727 nan 8.380 nan 0.000 0.429 77 E N 0.620 120.540 120.200 -0.466 0.000 2.106 77 E HA -0.120 4.174 4.350 -0.093 0.000 0.192 77 E C 1.268 177.657 176.600 -0.351 0.000 0.984 77 E CA 0.872 56.999 56.400 -0.455 0.000 0.806 77 E CB -0.044 29.515 29.700 -0.233 0.000 0.750 77 E HN 0.312 nan 8.360 nan 0.000 0.458 78 D N -0.046 120.203 120.400 -0.251 0.000 2.178 78 D HA -0.055 4.529 4.640 -0.093 0.000 0.202 78 D C 1.785 177.946 176.300 -0.232 0.000 0.974 78 D CA 1.238 55.126 54.000 -0.186 0.000 0.841 78 D CB -0.187 40.546 40.800 -0.111 0.000 0.953 78 D HN 0.193 nan 8.370 nan 0.000 0.478 79 A N 0.651 123.271 122.820 -0.333 0.000 1.873 79 A HA -0.131 4.133 4.320 -0.093 0.000 0.215 79 A C 2.531 179.761 177.584 -0.589 0.000 1.186 79 A CA 1.235 53.059 52.037 -0.354 0.000 0.616 79 A CB -0.794 18.012 19.000 -0.323 0.000 0.823 79 A HN 0.124 nan 8.150 nan 0.000 0.442 80 V N 0.258 119.520 119.914 -1.086 0.000 2.255 80 V HA -0.319 3.745 4.120 -0.093 0.000 0.247 80 V C 2.439 178.373 176.094 -0.266 0.000 1.051 80 V CA 2.262 64.051 62.300 -0.851 0.000 1.018 80 V CB -0.800 30.593 31.823 -0.717 0.000 0.641 80 V HN 0.572 nan 8.190 nan 0.000 0.445 81 I N -0.371 120.062 120.570 -0.229 0.000 2.208 81 I HA -0.294 3.821 4.170 -0.093 0.000 0.245 81 I C 2.769 178.864 176.117 -0.036 0.000 1.097 81 I CA 2.061 63.304 61.300 -0.095 0.000 1.363 81 I CB -0.403 37.544 38.000 -0.089 0.000 1.051 81 I HN 0.244 nan 8.210 nan 0.000 0.413 82 R N 0.714 121.183 120.500 -0.051 0.000 2.073 82 R HA -0.159 4.126 4.340 -0.093 0.000 0.234 82 R C 2.380 178.735 176.300 0.091 0.000 1.134 82 R CA 1.374 57.481 56.100 0.011 0.000 0.952 82 R CB -0.049 30.240 30.300 -0.018 0.000 0.850 82 R HN 0.142 nan 8.270 nan 0.000 0.433 83 R N 0.032 120.609 120.500 0.128 0.000 2.189 83 R HA -0.021 4.263 4.340 -0.093 0.000 0.218 83 R C 2.228 178.644 176.300 0.193 0.000 1.074 83 R CA 0.792 57.034 56.100 0.236 0.000 0.991 83 R CB -0.972 29.558 30.300 0.384 0.000 0.883 83 R HN 0.371 nan 8.270 nan 0.000 0.457 84 C N 0.050 119.423 119.300 0.122 0.000 2.440 84 C HA -0.011 4.394 4.460 -0.093 0.000 0.278 84 C C 2.707 177.737 174.990 0.066 0.000 1.295 84 C CA 0.475 59.541 59.018 0.079 0.000 1.738 84 C CB -0.655 27.117 27.740 0.054 0.000 1.987 84 C HN 0.445 nan 8.230 nan 0.000 0.492 85 R N -0.987 119.561 120.500 0.080 0.000 2.075 85 R HA -0.117 4.167 4.340 -0.093 0.000 0.232 85 R C 2.155 178.507 176.300 0.086 0.000 1.126 85 R CA 1.574 57.717 56.100 0.072 0.000 0.963 85 R CB -0.436 29.909 30.300 0.074 0.000 0.858 85 R HN 0.671 nan 8.270 nan 0.000 0.435 86 Y N 1.441 121.751 120.300 0.016 0.000 2.184 86 Y HA -0.109 4.392 4.550 -0.082 0.000 0.290 86 Y C 1.623 177.529 175.900 0.009 0.000 1.129 86 Y CA 1.571 59.680 58.100 0.016 0.000 1.144 86 Y CB 0.249 38.725 38.460 0.027 0.000 0.995 86 Y HN 0.037 nan 8.280 nan 0.000 0.513 87 E N -0.537 119.691 120.200 0.046 0.000 2.250 87 E HA 0.025 4.319 4.350 -0.093 0.000 0.192 87 E C 1.261 177.794 176.600 -0.112 0.000 0.986 87 E CA 1.002 57.360 56.400 -0.070 0.000 0.849 87 E CB 0.158 29.880 29.700 0.037 0.000 0.797 87 E HN 0.441 nan 8.360 nan 0.000 0.482 88 L N -0.629 120.548 121.223 -0.076 0.000 2.966 88 L HA 0.343 4.627 4.340 -0.093 0.000 0.262 88 L C 1.041 177.870 176.870 -0.068 0.000 1.165 88 L CA -0.088 54.691 54.840 -0.101 0.000 0.978 88 L CB 0.824 42.817 42.059 -0.111 0.000 1.337 88 L HN 0.146 nan 8.230 nan 0.000 0.563 89 G N 1.566 110.337 108.800 -0.049 0.000 2.296 89 G HA2 -0.276 3.628 3.960 -0.093 0.000 0.282 89 G HA3 -0.276 3.628 3.960 -0.093 0.000 0.282 89 G C -0.016 174.887 174.900 0.004 0.000 1.014 89 G CA 0.769 45.856 45.100 -0.022 0.000 0.812 89 G HN 0.214 nan 8.290 nan 0.000 0.508 90 V N -0.270 119.653 119.914 0.015 0.000 2.581 90 V HA 0.630 4.694 4.120 -0.093 0.000 0.303 90 V C -0.037 176.084 176.094 0.046 0.000 1.041 90 V CA -1.103 61.221 62.300 0.039 0.000 0.907 90 V CB 1.767 33.624 31.823 0.057 0.000 0.994 90 V HN 0.294 nan 8.190 nan 0.000 0.442 91 E N 5.542 125.771 120.200 0.050 0.000 2.313 91 E HA 0.514 4.809 4.350 -0.093 0.000 0.272 91 E C -0.383 176.256 176.600 0.065 0.000 1.038 91 E CA -0.104 56.325 56.400 0.048 0.000 0.863 91 E CB 2.041 31.765 29.700 0.040 0.000 1.060 91 E HN 0.746 nan 8.360 nan 0.000 0.402 92 I N -2.654 117.953 120.570 0.061 0.000 3.174 92 I HA 0.517 4.632 4.170 -0.093 0.000 0.313 92 I C 0.168 176.332 176.117 0.078 0.000 1.155 92 I CA -1.046 60.305 61.300 0.085 0.000 0.977 92 I CB 2.088 40.141 38.000 0.088 0.000 1.248 92 I HN 0.359 nan 8.210 nan 0.000 0.453 93 T N -0.477 114.141 114.554 0.107 0.000 2.849 93 T HA 0.505 4.800 4.350 -0.093 0.000 0.284 93 T C -2.591 172.167 174.700 0.097 0.000 1.004 93 T CA -1.620 60.540 62.100 0.099 0.000 1.021 93 T CB 0.498 69.441 68.868 0.125 0.000 1.013 93 T HN 0.500 nan 8.240 nan 0.000 0.527 94 P HA 0.212 nan 4.420 nan 0.000 0.260 94 P C -2.374 174.993 177.300 0.111 0.000 1.185 94 P CA -0.752 62.388 63.100 0.067 0.000 0.763 94 P CB -0.725 31.010 31.700 0.059 0.000 0.776 95 P HA 0.010 nan 4.420 nan 0.000 0.265 95 P C -0.284 177.173 177.300 0.261 0.000 1.193 95 P CA 0.304 63.487 63.100 0.137 0.000 0.765 95 P CB 0.401 32.062 31.700 -0.065 0.000 0.823 96 E N 1.048 121.465 120.200 0.361 0.000 2.238 96 E HA 0.429 4.723 4.350 -0.093 0.000 0.267 96 E C -0.786 176.001 176.600 0.311 0.000 0.887 96 E CA -0.998 55.606 56.400 0.340 0.000 0.769 96 E CB 1.355 31.243 29.700 0.313 0.000 1.187 96 E HN 0.182 nan 8.360 nan 0.000 0.416 97 S N 2.765 118.568 115.700 0.171 0.000 2.533 97 S HA 0.122 4.536 4.470 -0.093 0.000 0.282 97 S C 0.692 175.252 174.600 -0.066 0.000 1.304 97 S CA -0.099 58.038 58.200 -0.105 0.000 1.063 97 S CB 0.069 63.221 63.200 -0.080 0.000 0.881 97 S HN 0.647 nan 8.310 nan 0.000 0.493 98 I N 2.391 122.876 120.570 -0.141 0.000 4.624 98 I HA 0.511 4.625 4.170 -0.093 0.000 0.327 98 I C -0.768 175.327 176.117 -0.037 0.000 1.295 98 I CA -0.304 60.945 61.300 -0.084 0.000 1.267 98 I CB 0.764 38.690 38.000 -0.124 0.000 1.249 98 I HN 0.592 nan 8.210 nan 0.000 0.440 99 Y N 3.539 123.720 120.300 -0.198 0.000 2.472 99 Y HA 0.417 4.912 4.550 -0.090 0.000 0.324 99 Y C -2.695 173.148 175.900 -0.096 0.000 1.160 99 Y CA -2.771 55.256 58.100 -0.122 0.000 1.381 99 Y CB 0.590 38.979 38.460 -0.117 0.000 1.125 99 Y HN -0.026 nan 8.280 nan 0.000 0.541 100 P HA -0.028 nan 4.420 nan 0.000 0.225 100 P C 0.452 177.773 177.300 0.035 0.000 1.156 100 P CA 1.321 64.416 63.100 -0.009 0.000 0.787 100 P CB 0.479 32.184 31.700 0.008 0.000 0.802 101 D N -1.484 118.977 120.400 0.102 0.000 2.424 101 D HA 0.014 4.598 4.640 -0.093 0.000 0.220 101 D C 0.062 176.333 176.300 -0.049 0.000 1.150 101 D CA -0.964 53.071 54.000 0.058 0.000 0.831 101 D CB -1.038 39.835 40.800 0.123 0.000 0.981 101 D HN 0.025 nan 8.370 nan 0.000 0.500 102 F N 2.166 121.801 119.950 -0.525 0.000 2.484 102 F HA 0.418 4.889 4.527 -0.092 0.000 0.360 102 F C 0.275 175.940 175.800 -0.225 0.000 1.101 102 F CA -0.356 57.225 58.000 -0.699 0.000 1.251 102 F CB 0.634 38.935 39.000 -1.166 0.000 1.132 102 F HN -0.206 nan 8.300 nan 0.000 0.570 103 R N 5.884 125.901 120.500 -0.804 0.000 2.626 103 R HA 0.378 4.663 4.340 -0.093 0.000 0.274 103 R C -2.047 173.851 176.300 -0.670 0.000 1.031 103 R CA -0.732 54.987 56.100 -0.634 0.000 0.898 103 R CB 1.844 31.973 30.300 -0.286 0.000 1.222 103 R HN 0.879 nan 8.270 nan 0.000 0.455 104 Y N -0.253 119.649 120.300 -0.664 0.000 2.604 104 Y HA 0.575 5.071 4.550 -0.091 0.000 0.331 104 Y C -1.694 174.092 175.900 -0.190 0.000 1.158 104 Y CA -1.109 56.760 58.100 -0.386 0.000 1.056 104 Y CB 1.473 39.724 38.460 -0.347 0.000 1.330 104 Y HN 0.586 nan 8.280 nan 0.000 0.457 105 R N 3.071 123.461 120.500 -0.183 0.000 2.534 105 R HA 0.949 5.233 4.340 -0.093 0.000 0.301 105 R C -1.662 174.717 176.300 0.132 0.000 0.961 105 R CA -0.521 55.479 56.100 -0.166 0.000 0.871 105 R CB 1.830 32.085 30.300 -0.076 0.000 1.170 105 R HN 1.198 nan 8.270 nan 0.000 0.446 106 A N 1.949 124.911 122.820 0.235 0.000 2.599 106 A HA 0.637 4.901 4.320 -0.093 0.000 0.290 106 A C -1.416 176.495 177.584 0.545 0.000 1.101 106 A CA -0.676 51.646 52.037 0.474 0.000 0.674 106 A CB 2.163 21.571 19.000 0.680 0.000 1.277 106 A HN 0.576 nan 8.150 nan 0.000 0.419 107 T N 1.753 116.594 114.554 0.478 0.000 2.848 107 T HA 0.548 4.842 4.350 -0.093 0.000 0.285 107 T C -1.050 173.658 174.700 0.012 0.000 0.995 107 T CA -0.402 61.799 62.100 0.169 0.000 0.970 107 T CB 1.318 70.241 68.868 0.091 0.000 0.976 107 T HN 0.850 nan 8.240 nan 0.000 0.441 108 D N 2.556 122.607 120.400 -0.582 0.000 2.387 108 D HA 0.294 4.878 4.640 -0.093 0.000 0.251 108 D C -1.907 174.169 176.300 -0.373 0.000 1.141 108 D CA -2.287 51.157 54.000 -0.927 0.000 0.987 108 D CB 0.796 40.498 40.800 -1.829 0.000 1.116 108 D HN 0.096 nan 8.370 nan 0.000 0.491 109 P HA -0.093 nan 4.420 nan 0.000 0.221 109 P C 1.096 178.325 177.300 -0.118 0.000 1.145 109 P CA 1.507 64.540 63.100 -0.112 0.000 0.795 109 P CB 0.074 31.736 31.700 -0.063 0.000 0.775 110 S N -1.763 113.835 115.700 -0.170 0.000 2.575 110 S HA 0.302 4.716 4.470 -0.093 0.000 0.215 110 S C 1.503 176.034 174.600 -0.115 0.000 0.966 110 S CA 0.491 58.619 58.200 -0.119 0.000 0.911 110 S CB -0.943 62.191 63.200 -0.110 0.000 0.780 110 S HN 0.254 nan 8.310 nan 0.000 0.514 111 G N 0.989 109.701 108.800 -0.146 0.000 2.159 111 G HA2 -0.162 3.742 3.960 -0.093 0.000 0.227 111 G HA3 -0.162 3.742 3.960 -0.093 0.000 0.227 111 G C -0.099 174.721 174.900 -0.133 0.000 0.986 111 G CA -0.021 45.011 45.100 -0.113 0.000 0.651 111 G HN 0.470 nan 8.290 nan 0.000 0.523 112 I N 1.251 121.695 120.570 -0.210 0.000 2.529 112 I HA 0.381 4.495 4.170 -0.093 0.000 0.284 112 I C 0.902 176.902 176.117 -0.196 0.000 1.082 112 I CA -0.631 60.557 61.300 -0.186 0.000 1.406 112 I CB 1.194 39.073 38.000 -0.201 0.000 1.405 112 I HN -0.104 nan 8.210 nan 0.000 0.548 113 V N 6.456 126.357 119.914 -0.023 0.000 2.483 113 V HA 0.332 4.397 4.120 -0.093 0.000 0.295 113 V C 0.241 176.481 176.094 0.243 0.000 1.035 113 V CA -0.737 61.625 62.300 0.105 0.000 0.896 113 V CB 2.028 33.893 31.823 0.070 0.000 0.986 113 V HN 0.612 nan 8.190 nan 0.000 0.447 114 E N 3.360 123.786 120.200 0.377 0.000 2.179 114 E HA 0.406 4.700 4.350 -0.093 0.000 0.275 114 E C -1.005 175.464 176.600 -0.218 0.000 0.945 114 E CA -0.478 56.023 56.400 0.168 0.000 0.792 114 E CB 1.924 31.684 29.700 0.101 0.000 1.125 114 E HN 0.578 nan 8.360 nan 0.000 0.397 115 N N 2.833 121.328 118.700 -0.341 0.000 2.609 115 N HA 0.164 4.848 4.740 -0.093 0.000 0.268 115 N C -1.532 173.608 175.510 -0.618 0.000 1.106 115 N CA -0.085 52.702 53.050 -0.438 0.000 0.823 115 N CB 0.697 39.067 38.487 -0.196 0.000 1.263 115 N HN 0.341 nan 8.380 nan 0.000 0.533 116 E N 0.729 120.487 120.200 -0.735 0.000 2.314 116 E HA 0.356 4.650 4.350 -0.093 0.000 0.272 116 E C -0.880 175.488 176.600 -0.387 0.000 0.884 116 E CA -0.995 55.046 56.400 -0.599 0.000 0.753 116 E CB 2.628 31.993 29.700 -0.559 0.000 1.213 116 E HN 0.072 nan 8.360 nan 0.000 0.432 117 V N 1.970 121.738 119.914 -0.242 0.000 2.389 117 V HA 0.088 4.152 4.120 -0.093 0.000 0.264 117 V C -0.367 175.683 176.094 -0.074 0.000 1.049 117 V CA -0.205 62.008 62.300 -0.145 0.000 0.932 117 V CB 0.624 32.406 31.823 -0.068 0.000 1.011 117 V HN 0.778 nan 8.190 nan 0.000 0.475 118 C N 9.359 128.623 119.300 -0.060 0.000 3.164 118 C HA 0.472 4.876 4.460 -0.093 0.000 0.250 118 C C -2.382 172.711 174.990 0.173 0.000 1.151 118 C CA -2.075 56.992 59.018 0.081 0.000 1.449 118 C CB 0.455 28.274 27.740 0.132 0.000 1.825 118 C HN 0.711 nan 8.230 nan 0.000 0.478 119 P HA 0.156 nan 4.420 nan 0.000 0.268 119 P C -0.409 176.952 177.300 0.102 0.000 1.204 119 P CA 0.601 63.753 63.100 0.087 0.000 0.768 119 P CB 0.949 32.728 31.700 0.131 0.000 0.842 120 V N 4.240 124.085 119.914 -0.115 0.000 2.472 120 V HA 0.458 4.522 4.120 -0.093 0.000 0.290 120 V C 0.186 176.080 176.094 -0.334 0.000 1.037 120 V CA -0.191 62.117 62.300 0.013 0.000 0.908 120 V CB 0.556 32.444 31.823 0.108 0.000 0.985 120 V HN 0.388 nan 8.190 nan 0.000 0.454 121 F N 1.294 121.376 119.950 0.219 0.000 2.631 121 F HA 0.913 5.384 4.527 -0.093 0.000 0.328 121 F C 0.303 176.182 175.800 0.132 0.000 1.067 121 F CA -0.726 57.364 58.000 0.150 0.000 0.969 121 F CB 2.028 41.101 39.000 0.122 0.000 1.332 121 F HN 0.623 nan 8.300 nan 0.000 0.490 122 A N 0.481 123.439 122.820 0.230 0.000 2.539 122 A HA 0.997 5.261 4.320 -0.093 0.000 0.296 122 A C -1.552 176.048 177.584 0.025 0.000 1.073 122 A CA -0.239 51.764 52.037 -0.057 0.000 0.700 122 A CB 1.629 20.209 19.000 -0.701 0.000 1.296 122 A HN 1.456 nan 8.150 nan 0.000 0.405 123 A N 0.796 123.647 122.820 0.052 0.000 2.586 123 A HA 0.829 5.093 4.320 -0.093 0.000 0.290 123 A C -1.002 176.829 177.584 0.411 0.000 1.086 123 A CA -0.662 51.559 52.037 0.306 0.000 0.665 123 A CB 1.048 20.180 19.000 0.220 0.000 1.279 123 A HN 0.816 nan 8.150 nan 0.000 0.423 124 R N 0.538 121.283 120.500 0.407 0.000 2.514 124 R HA 0.583 4.867 4.340 -0.093 0.000 0.301 124 R C -0.112 176.330 176.300 0.236 0.000 0.962 124 R CA -0.056 56.257 56.100 0.355 0.000 0.882 124 R CB 1.701 32.181 30.300 0.300 0.000 1.143 124 R HN 0.927 nan 8.270 nan 0.000 0.452 125 T N -0.883 113.811 114.554 0.233 0.000 2.918 125 T HA 0.058 4.352 4.350 -0.093 0.000 0.302 125 T C 1.107 175.876 174.700 0.116 0.000 1.045 125 T CA -0.364 61.841 62.100 0.174 0.000 1.114 125 T CB 1.236 70.238 68.868 0.224 0.000 0.965 125 T HN 0.729 nan 8.240 nan 0.000 0.540 126 T N -1.988 112.618 114.554 0.086 0.000 3.040 126 T HA 0.400 4.694 4.350 -0.093 0.000 0.266 126 T C 0.622 175.347 174.700 0.042 0.000 1.005 126 T CA -0.017 62.117 62.100 0.057 0.000 0.906 126 T CB -0.216 68.682 68.868 0.050 0.000 1.082 126 T HN 0.969 nan 8.240 nan 0.000 0.531 127 S N 0.238 115.968 115.700 0.050 0.000 2.705 127 S HA 0.837 5.252 4.470 -0.093 0.000 0.280 127 S C -0.510 174.120 174.600 0.051 0.000 1.174 127 S CA -0.755 57.469 58.200 0.039 0.000 0.823 127 S CB 1.137 64.359 63.200 0.037 0.000 1.162 127 S HN 0.571 nan 8.310 nan 0.000 0.487 128 A N 0.640 123.486 122.820 0.044 0.000 2.366 128 A HA 0.631 4.896 4.320 -0.093 0.000 0.249 128 A C 0.198 177.828 177.584 0.077 0.000 1.084 128 A CA -0.693 51.381 52.037 0.061 0.000 0.794 128 A CB -0.397 18.632 19.000 0.049 0.000 1.034 128 A HN 0.798 nan 8.150 nan 0.000 0.491 129 L N 0.458 121.746 121.223 0.108 0.000 2.436 129 L HA 0.380 4.664 4.340 -0.093 0.000 0.265 129 L C 0.584 177.467 176.870 0.021 0.000 1.168 129 L CA 0.016 54.878 54.840 0.037 0.000 0.815 129 L CB 0.387 42.407 42.059 -0.066 0.000 1.109 129 L HN 0.834 nan 8.230 nan 0.000 0.462 130 Q N 2.667 122.457 119.800 -0.016 0.000 2.350 130 Q HA 0.336 4.620 4.340 -0.093 0.000 0.255 130 Q C -1.253 174.718 176.000 -0.049 0.000 0.951 130 Q CA -0.656 55.141 55.803 -0.011 0.000 0.751 130 Q CB 1.408 30.144 28.738 -0.005 0.000 1.296 130 Q HN 0.422 nan 8.270 nan 0.000 0.453 131 I N 2.981 123.527 120.570 -0.039 0.000 2.529 131 I HA 0.115 4.229 4.170 -0.093 0.000 0.284 131 I C 0.399 176.473 176.117 -0.072 0.000 1.082 131 I CA -0.092 61.170 61.300 -0.062 0.000 1.406 131 I CB 0.601 38.607 38.000 0.010 0.000 1.405 131 I HN 0.614 nan 8.210 nan 0.000 0.548 132 N N 5.253 123.884 118.700 -0.114 0.000 2.462 132 N HA 0.060 4.744 4.740 -0.093 0.000 0.242 132 N C 0.353 175.808 175.510 -0.091 0.000 1.010 132 N CA -0.466 52.498 53.050 -0.143 0.000 0.939 132 N CB 0.669 38.988 38.487 -0.281 0.000 1.127 132 N HN 0.434 nan 8.380 nan 0.000 0.509 133 D N 1.680 122.046 120.400 -0.057 0.000 2.371 133 D HA -0.063 4.522 4.640 -0.093 0.000 0.234 133 D C 0.125 176.406 176.300 -0.032 0.000 1.049 133 D CA 0.336 54.316 54.000 -0.033 0.000 0.907 133 D CB 0.183 40.973 40.800 -0.017 0.000 0.891 133 D HN 0.353 nan 8.370 nan 0.000 0.531 134 D N 0.249 120.624 120.400 -0.041 0.000 2.317 134 D HA -0.049 4.535 4.640 -0.093 0.000 0.211 134 D C 1.467 177.769 176.300 0.004 0.000 0.966 134 D CA 0.669 54.661 54.000 -0.013 0.000 0.876 134 D CB 0.374 41.172 40.800 -0.003 0.000 0.927 134 D HN 0.337 nan 8.370 nan 0.000 0.519 135 E N -0.530 119.658 120.200 -0.020 0.000 2.367 135 E HA 0.131 4.425 4.350 -0.093 0.000 0.204 135 E C 0.209 176.793 176.600 -0.027 0.000 0.840 135 E CA 0.244 56.644 56.400 0.000 0.000 1.051 135 E CB 1.509 31.215 29.700 0.010 0.000 1.051 135 E HN -0.031 nan 8.360 nan 0.000 0.509 136 V N 3.582 123.467 119.914 -0.047 0.000 2.487 136 V HA 0.233 4.297 4.120 -0.093 0.000 0.298 136 V C 0.858 176.923 176.094 -0.047 0.000 1.028 136 V CA -0.255 62.010 62.300 -0.059 0.000 0.860 136 V CB 1.582 33.370 31.823 -0.058 0.000 0.991 136 V HN 0.212 nan 8.190 nan 0.000 0.427 137 M N 0.662 120.208 119.600 -0.090 0.000 2.367 137 M HA 0.540 4.964 4.480 -0.093 0.000 0.256 137 M C -0.122 176.127 176.300 -0.084 0.000 1.091 137 M CA 0.736 55.986 55.300 -0.083 0.000 1.049 137 M CB 0.782 33.315 32.600 -0.112 0.000 1.406 137 M HN 0.572 nan 8.290 nan 0.000 0.498 138 D N 0.011 120.343 120.400 -0.113 0.000 2.694 138 D HA 0.413 4.998 4.640 -0.093 0.000 0.260 138 D C -1.949 174.357 176.300 0.010 0.000 1.250 138 D CA -0.224 53.724 54.000 -0.086 0.000 0.763 138 D CB 1.566 42.274 40.800 -0.153 0.000 1.311 138 D HN 0.303 nan 8.370 nan 0.000 0.420 139 Y N -0.460 119.884 120.300 0.074 0.000 2.713 139 Y HA 0.701 5.196 4.550 -0.092 0.000 0.335 139 Y C -1.963 174.027 175.900 0.150 0.000 1.222 139 Y CA -0.881 57.287 58.100 0.114 0.000 1.061 139 Y CB 1.144 39.541 38.460 -0.105 0.000 1.314 139 Y HN 0.263 nan 8.280 nan 0.000 0.453 140 Q N 1.118 121.027 119.800 0.182 0.000 2.313 140 Q HA 0.375 4.659 4.340 -0.093 0.000 0.255 140 Q C -2.561 173.421 176.000 -0.030 0.000 0.944 140 Q CA -0.581 55.231 55.803 0.015 0.000 0.881 140 Q CB 1.248 29.952 28.738 -0.056 0.000 1.375 140 Q HN 0.729 nan 8.270 nan 0.000 0.422 141 W N 4.686 126.068 121.300 0.137 0.000 2.345 141 W HA 0.542 5.146 4.660 -0.092 0.000 0.308 141 W C -0.002 176.538 176.519 0.036 0.000 1.273 141 W CA -0.103 57.298 57.345 0.093 0.000 1.243 141 W CB 0.666 30.191 29.460 0.108 0.000 1.260 141 W HN 0.755 nan 8.180 nan 0.000 0.509 142 C N 0.307 119.748 119.300 0.236 0.000 3.323 142 C HA 0.461 4.866 4.460 -0.093 0.000 0.324 142 C C -0.701 174.365 174.990 0.128 0.000 1.428 142 C CA -1.298 57.797 59.018 0.130 0.000 1.368 142 C CB 1.252 29.009 27.740 0.029 0.000 1.731 142 C HN 0.477 nan 8.230 nan 0.000 0.455 143 D N 1.281 121.733 120.400 0.088 0.000 2.348 143 D HA 0.221 4.805 4.640 -0.093 0.000 0.253 143 D C 0.993 177.325 176.300 0.053 0.000 1.161 143 D CA -0.190 53.862 54.000 0.087 0.000 0.876 143 D CB 1.332 42.167 40.800 0.057 0.000 1.160 143 D HN 0.603 nan 8.370 nan 0.000 0.459 144 L N 3.830 125.116 121.223 0.106 0.000 2.051 144 L HA -0.285 3.999 4.340 -0.093 0.000 0.214 144 L C 2.044 178.886 176.870 -0.046 0.000 1.076 144 L CA 2.206 57.098 54.840 0.086 0.000 0.758 144 L CB -0.621 41.560 42.059 0.203 0.000 0.890 144 L HN 0.519 nan 8.230 nan 0.000 0.433 145 A N -1.138 121.629 122.820 -0.088 0.000 1.933 145 A HA -0.196 4.068 4.320 -0.093 0.000 0.218 145 A C 1.975 179.305 177.584 -0.424 0.000 1.175 145 A CA 1.765 53.636 52.037 -0.276 0.000 0.628 145 A CB -0.720 18.148 19.000 -0.220 0.000 0.814 145 A HN 0.572 nan 8.150 nan 0.000 0.444 146 D N -0.170 120.132 120.400 -0.163 0.000 2.117 146 D HA -0.090 4.494 4.640 -0.093 0.000 0.198 146 D C 2.098 178.347 176.300 -0.085 0.000 0.982 146 D CA 1.375 55.346 54.000 -0.048 0.000 0.828 146 D CB -0.516 40.296 40.800 0.020 0.000 0.967 146 D HN 0.214 nan 8.370 nan 0.000 0.464 147 V N 1.439 121.279 119.914 -0.124 0.000 2.332 147 V HA -0.231 3.833 4.120 -0.093 0.000 0.248 147 V C 2.680 178.625 176.094 -0.249 0.000 1.055 147 V CA 1.214 63.391 62.300 -0.205 0.000 1.038 147 V CB -0.503 31.213 31.823 -0.179 0.000 0.651 147 V HN 0.190 nan 8.190 nan 0.000 0.450 148 L N -0.962 120.142 121.223 -0.198 0.000 2.083 148 L HA -0.216 4.068 4.340 -0.093 0.000 0.209 148 L C 2.463 179.264 176.870 -0.115 0.000 1.083 148 L CA 1.883 56.613 54.840 -0.183 0.000 0.752 148 L CB -0.810 41.133 42.059 -0.193 0.000 0.899 148 L HN 0.446 nan 8.230 nan 0.000 0.433 149 H N -0.916 118.105 119.070 -0.081 0.000 2.353 149 H HA -0.133 4.368 4.556 -0.093 0.000 0.300 149 H C 2.294 177.583 175.328 -0.065 0.000 1.090 149 H CA 0.801 56.813 56.048 -0.060 0.000 1.327 149 H CB -0.134 29.603 29.762 -0.041 0.000 1.383 149 H HN 0.387 nan 8.280 nan 0.000 0.508 150 G N 0.621 109.451 108.800 0.049 0.000 2.404 150 G HA2 -0.211 3.694 3.960 -0.093 0.000 0.215 150 G HA3 -0.211 3.694 3.960 -0.093 0.000 0.215 150 G C 1.663 176.589 174.900 0.042 0.000 1.174 150 G CA 0.847 45.983 45.100 0.060 0.000 0.780 150 G HN 0.285 nan 8.290 nan 0.000 0.537 151 I N 1.043 121.498 120.570 -0.191 0.000 2.208 151 I HA -0.167 3.947 4.170 -0.093 0.000 0.245 151 I C 2.183 178.259 176.117 -0.067 0.000 1.097 151 I CA 1.286 62.467 61.300 -0.199 0.000 1.363 151 I CB -0.139 37.676 38.000 -0.309 0.000 1.051 151 I HN 0.057 nan 8.210 nan 0.000 0.413 152 D N 0.634 121.009 120.400 -0.042 0.000 2.183 152 D HA -0.079 4.505 4.640 -0.093 0.000 0.203 152 D C 2.138 178.436 176.300 -0.003 0.000 0.969 152 D CA 1.399 55.394 54.000 -0.008 0.000 0.842 152 D CB -0.003 40.811 40.800 0.023 0.000 0.957 152 D HN 0.369 nan 8.370 nan 0.000 0.484 153 A N -0.040 122.774 122.820 -0.011 0.000 1.887 153 A HA 0.044 4.309 4.320 -0.093 0.000 0.212 153 A C 1.315 178.854 177.584 -0.075 0.000 1.198 153 A CA 1.278 53.306 52.037 -0.016 0.000 0.628 153 A CB -0.022 18.970 19.000 -0.013 0.000 0.847 153 A HN 0.244 nan 8.150 nan 0.000 0.449 154 T N -3.022 111.392 114.554 -0.234 0.000 3.410 154 T HA 0.410 4.704 4.350 -0.093 0.000 0.328 154 T C -2.108 172.118 174.700 -0.790 0.000 1.567 154 T CA -1.218 60.420 62.100 -0.770 0.000 1.626 154 T CB 1.355 69.557 68.868 -1.109 0.000 0.939 154 T HN 0.146 nan 8.240 nan 0.000 0.656 155 P HA -0.092 nan 4.420 nan 0.000 0.218 155 P C 1.718 178.962 177.300 -0.093 0.000 1.149 155 P CA 0.935 63.977 63.100 -0.096 0.000 0.817 155 P CB -0.210 31.497 31.700 0.011 0.000 0.785 156 W N 0.033 121.370 121.300 0.062 0.000 2.538 156 W HA 0.207 4.811 4.660 -0.094 0.000 0.254 156 W C 1.245 177.738 176.519 -0.044 0.000 1.249 156 W CA 0.497 57.858 57.345 0.027 0.000 1.253 156 W CB -1.632 27.843 29.460 0.024 0.000 1.130 156 W HN -0.059 nan 8.180 nan 0.000 0.618 157 A N -0.212 122.341 122.820 -0.445 0.000 2.251 157 A HA 0.325 4.590 4.320 -0.093 0.000 0.209 157 A C -0.173 176.952 177.584 -0.764 0.000 1.187 157 A CA 0.218 51.913 52.037 -0.569 0.000 0.823 157 A CB -0.590 17.776 19.000 -1.057 0.000 0.846 157 A HN 0.134 nan 8.150 nan 0.000 0.486 158 F N -1.148 118.735 119.950 -0.112 0.000 2.640 158 F HA 0.466 4.937 4.527 -0.094 0.000 0.324 158 F C 0.877 176.510 175.800 -0.277 0.000 1.077 158 F CA -0.814 57.091 58.000 -0.159 0.000 0.965 158 F CB 1.189 40.055 39.000 -0.225 0.000 1.351 158 F HN -0.011 nan 8.300 nan 0.000 0.487 159 S N 2.025 117.522 115.700 -0.339 0.000 2.572 159 S HA 0.172 4.587 4.470 -0.093 0.000 0.279 159 S C -1.832 172.247 174.600 -0.868 0.000 1.341 159 S CA -0.827 56.800 58.200 -0.954 0.000 1.043 159 S CB 0.961 62.967 63.200 -1.990 0.000 0.887 159 S HN 0.464 nan 8.310 nan 0.000 0.516 160 P HA -0.054 nan 4.420 nan 0.000 0.218 160 P C 1.225 178.355 177.300 -0.284 0.000 1.149 160 P CA 1.290 64.221 63.100 -0.281 0.000 0.817 160 P CB -0.264 31.439 31.700 0.005 0.000 0.785 161 W N -0.952 120.083 121.300 -0.443 0.000 2.476 161 W HA 0.183 4.792 4.660 -0.085 0.000 0.281 161 W C 2.364 178.693 176.519 -0.317 0.000 1.230 161 W CA 0.196 57.248 57.345 -0.487 0.000 1.287 161 W CB -1.542 27.406 29.460 -0.854 0.000 1.108 161 W HN -0.224 nan 8.180 nan 0.000 0.567 162 M N 1.244 120.398 119.600 -0.744 0.000 2.117 162 M HA -0.199 4.225 4.480 -0.093 0.000 0.262 162 M C 1.777 177.976 176.300 -0.168 0.000 1.065 162 M CA 2.086 57.155 55.300 -0.386 0.000 1.114 162 M CB -0.435 31.827 32.600 -0.564 0.000 1.361 162 M HN 0.039 nan 8.290 nan 0.000 0.408 163 V N 1.050 120.834 119.914 -0.217 0.000 2.295 163 V HA -0.334 3.730 4.120 -0.093 0.000 0.246 163 V C 2.462 178.512 176.094 -0.073 0.000 1.049 163 V CA 2.178 64.411 62.300 -0.111 0.000 1.024 163 V CB -0.678 31.107 31.823 -0.063 0.000 0.648 163 V HN 0.562 nan 8.190 nan 0.000 0.447 164 M N -0.844 118.714 119.600 -0.070 0.000 2.108 164 M HA -0.277 4.147 4.480 -0.093 0.000 0.261 164 M C 2.380 178.590 176.300 -0.150 0.000 1.066 164 M CA 1.990 57.268 55.300 -0.035 0.000 1.107 164 M CB -0.505 32.160 32.600 0.108 0.000 1.356 164 M HN 0.374 nan 8.290 nan 0.000 0.406 165 Q N -0.119 119.504 119.800 -0.295 0.000 2.050 165 Q HA -0.102 4.182 4.340 -0.093 0.000 0.202 165 Q C 2.084 177.986 176.000 -0.164 0.000 0.980 165 Q CA 1.680 57.338 55.803 -0.241 0.000 0.840 165 Q CB -0.245 28.413 28.738 -0.133 0.000 0.898 165 Q HN 0.584 nan 8.270 nan 0.000 0.424 166 A N 0.592 123.345 122.820 -0.112 0.000 2.167 166 A HA -0.068 4.196 4.320 -0.093 0.000 0.214 166 A C 1.933 179.422 177.584 -0.159 0.000 1.151 166 A CA 1.339 53.258 52.037 -0.196 0.000 0.735 166 A CB -0.332 18.628 19.000 -0.067 0.000 0.802 166 A HN 0.459 nan 8.150 nan 0.000 0.467 167 T N -2.495 111.992 114.554 -0.111 0.000 3.086 167 T HA 0.079 4.373 4.350 -0.093 0.000 0.250 167 T C 0.468 175.110 174.700 -0.097 0.000 1.074 167 T CA -0.162 61.887 62.100 -0.085 0.000 0.988 167 T CB -0.516 68.328 68.868 -0.039 0.000 0.988 167 T HN 0.377 nan 8.240 nan 0.000 0.530 168 N N 1.961 120.571 118.700 -0.150 0.000 2.430 168 N HA 0.077 4.761 4.740 -0.093 0.000 0.265 168 N C 1.376 176.728 175.510 -0.263 0.000 1.100 168 N CA -0.358 52.556 53.050 -0.226 0.000 0.961 168 N CB 0.991 39.215 38.487 -0.438 0.000 1.075 168 N HN 0.186 nan 8.380 nan 0.000 0.478 169 R N 4.031 124.414 120.500 -0.196 0.000 2.094 169 R HA -0.219 4.066 4.340 -0.093 0.000 0.239 169 R C 0.692 176.872 176.300 -0.200 0.000 1.137 169 R CA 2.108 58.109 56.100 -0.164 0.000 0.943 169 R CB -0.196 30.035 30.300 -0.116 0.000 0.850 169 R HN 0.652 nan 8.270 nan 0.000 0.433 170 E N 0.645 120.701 120.200 -0.239 0.000 2.058 170 E HA -0.142 4.152 4.350 -0.093 0.000 0.194 170 E C 2.021 178.456 176.600 -0.275 0.000 0.997 170 E CA 1.688 57.946 56.400 -0.236 0.000 0.801 170 E CB -0.445 29.107 29.700 -0.247 0.000 0.746 170 E HN 0.528 nan 8.360 nan 0.000 0.450 171 A N 1.119 123.699 122.820 -0.401 0.000 1.902 171 A HA -0.207 4.057 4.320 -0.093 0.000 0.217 171 A C 2.201 179.583 177.584 -0.336 0.000 1.181 171 A CA 1.808 53.614 52.037 -0.385 0.000 0.623 171 A CB -0.533 18.185 19.000 -0.469 0.000 0.818 171 A HN 0.163 nan 8.150 nan 0.000 0.443 172 R N -0.573 119.744 120.500 -0.305 0.000 2.120 172 R HA -0.138 4.147 4.340 -0.093 0.000 0.234 172 R C 2.233 178.417 176.300 -0.193 0.000 1.123 172 R CA 1.541 57.485 56.100 -0.261 0.000 0.975 172 R CB -0.154 30.021 30.300 -0.208 0.000 0.866 172 R HN 0.344 nan 8.270 nan 0.000 0.446 173 K N 1.044 121.343 120.400 -0.169 0.000 1.985 173 K HA -0.160 4.104 4.320 -0.093 0.000 0.210 173 K C 2.054 178.588 176.600 -0.110 0.000 1.047 173 K CA 1.748 57.960 56.287 -0.125 0.000 0.932 173 K CB -0.109 32.323 32.500 -0.114 0.000 0.716 173 K HN 0.187 nan 8.250 nan 0.000 0.439 174 R N 0.456 120.885 120.500 -0.117 0.000 2.120 174 R HA -0.011 4.273 4.340 -0.093 0.000 0.234 174 R C 2.495 178.770 176.300 -0.041 0.000 1.123 174 R CA 0.984 57.045 56.100 -0.065 0.000 0.975 174 R CB -0.289 29.974 30.300 -0.062 0.000 0.866 174 R HN 0.173 nan 8.270 nan 0.000 0.446 175 L N 0.287 121.423 121.223 -0.145 0.000 2.046 175 L HA -0.085 4.199 4.340 -0.093 0.000 0.208 175 L C 0.568 177.397 176.870 -0.067 0.000 1.077 175 L CA 0.811 55.570 54.840 -0.135 0.000 0.747 175 L CB -0.251 41.634 42.059 -0.289 0.000 0.896 175 L HN 0.055 nan 8.230 nan 0.000 0.432 176 S N 0.248 115.901 115.700 -0.079 0.000 3.517 176 S HA 0.424 4.838 4.470 -0.093 0.000 0.284 176 S C 0.607 175.165 174.600 -0.070 0.000 1.260 176 S CA 0.393 58.556 58.200 -0.062 0.000 0.975 176 S CB 0.573 63.732 63.200 -0.070 0.000 1.540 176 S HN 0.452 nan 8.310 nan 0.000 0.506 177 A N 1.370 124.141 122.820 -0.083 0.000 2.076 177 A HA 0.172 4.437 4.320 -0.093 0.000 0.163 177 A C 0.694 178.144 177.584 -0.223 0.000 2.134 177 A CA -0.389 51.574 52.037 -0.124 0.000 1.550 177 A CB -0.902 18.032 19.000 -0.111 0.000 1.518 177 A HN 0.540 nan 8.150 nan 0.000 0.301 178 F N 2.922 122.621 119.950 -0.419 0.000 2.773 178 F HA 0.129 4.601 4.527 -0.092 0.000 0.299 178 F C 1.611 177.140 175.800 -0.451 0.000 1.204 178 F CA 1.744 59.383 58.000 -0.603 0.000 1.454 178 F CB 0.166 38.314 39.000 -1.419 0.000 1.117 178 F HN 0.425 nan 8.300 nan 0.000 0.590 179 T N 0.000 114.471 114.554 -0.138 0.000 3.816 179 T HA 0.000 4.294 4.350 -0.093 0.000 0.228 179 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 179 T CB 0.000 68.902 68.868 0.057 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658