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 3fpy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FDTFPGHSAL LKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 E N -0.483 119.719 120.200 0.002 0.000 2.376 2 E HA 0.315 4.644 4.350 -0.035 0.000 0.266 2 E C -0.457 176.146 176.600 0.005 0.000 1.009 2 E CA 0.035 56.425 56.400 -0.018 0.000 0.902 2 E CB 0.461 30.151 29.700 -0.018 0.000 0.972 2 E HN 0.537 nan 8.360 nan 0.000 0.439 3 c N 3.047 121.594 118.600 -0.089 0.000 2.741 3 c HA 0.257 4.805 4.570 -0.035 0.000 0.267 3 c C -0.093 173.599 174.090 -0.664 0.000 1.549 3 c CA -0.473 55.773 56.329 -0.140 0.000 1.772 3 c CB -1.454 41.003 42.510 -0.087 0.000 2.962 3 c HN 0.607 nan 8.230 nan 0.000 0.514 4 S N -0.631 114.671 115.700 -0.664 0.000 2.596 4 S HA 0.829 5.277 4.470 -0.035 0.000 0.270 4 S C -1.485 172.770 174.600 -0.575 0.000 1.155 4 S CA -0.562 57.110 58.200 -0.880 0.000 0.827 4 S CB 1.962 64.843 63.200 -0.532 0.000 1.130 4 S HN 0.306 nan 8.310 nan 0.000 0.467 5 V N 0.971 120.563 119.914 -0.536 0.000 2.888 5 V HA 0.587 4.686 4.120 -0.035 0.000 0.309 5 V C -2.013 173.906 176.094 -0.292 0.000 1.114 5 V CA -0.618 61.517 62.300 -0.274 0.000 0.940 5 V CB 2.180 33.942 31.823 -0.102 0.000 1.021 5 V HN 1.053 nan 8.190 nan 0.000 0.426 6 D N 5.772 126.052 120.400 -0.201 0.000 2.232 6 D HA 0.583 5.202 4.640 -0.035 0.000 0.242 6 D C -0.439 175.765 176.300 -0.160 0.000 1.093 6 D CA 0.317 54.211 54.000 -0.176 0.000 0.845 6 D CB 1.716 42.448 40.800 -0.113 0.000 1.124 6 D HN 0.490 nan 8.370 nan 0.000 0.467 7 I N 1.793 122.253 120.570 -0.183 0.000 2.545 7 I HA 0.222 4.370 4.170 -0.035 0.000 0.292 7 I C -0.154 175.956 176.117 -0.012 0.000 1.040 7 I CA -0.808 60.404 61.300 -0.147 0.000 1.068 7 I CB 1.868 39.655 38.000 -0.355 0.000 1.251 7 I HN 0.008 nan 8.210 nan 0.000 0.424 8 Q N 3.782 123.631 119.800 0.082 0.000 2.309 8 Q HA 0.651 4.970 4.340 -0.035 0.000 0.264 8 Q C -0.214 175.952 176.000 0.276 0.000 1.008 8 Q CA -0.772 55.123 55.803 0.152 0.000 0.853 8 Q CB 2.703 31.506 28.738 0.108 0.000 1.314 8 Q HN 0.821 nan 8.270 nan 0.000 0.448 9 G N 1.787 110.727 108.800 0.234 0.000 2.544 9 G HA2 0.431 4.370 3.960 -0.035 0.000 0.313 9 G HA3 0.431 4.370 3.960 -0.035 0.000 0.313 9 G C -0.734 174.114 174.900 -0.086 0.000 1.316 9 G CA -0.497 44.603 45.100 0.000 0.000 0.944 9 G HN 0.649 nan 8.290 nan 0.000 0.489 10 N N 0.443 119.107 118.700 -0.060 0.000 2.681 10 N HA 0.310 5.028 4.740 -0.035 0.000 0.311 10 N C 0.028 175.604 175.510 0.110 0.000 1.303 10 N CA -0.889 52.190 53.050 0.048 0.000 0.926 10 N CB 0.855 39.376 38.487 0.057 0.000 1.136 10 N HN 0.140 nan 8.380 nan 0.000 0.592 11 D N -1.329 119.149 120.400 0.131 0.000 2.349 11 D HA 0.008 4.627 4.640 -0.035 0.000 0.224 11 D C 0.217 176.532 176.300 0.025 0.000 1.029 11 D CA 0.554 54.617 54.000 0.106 0.000 0.879 11 D CB 0.059 40.913 40.800 0.090 0.000 0.906 11 D HN 0.410 nan 8.370 nan 0.000 0.528 12 Q N -0.082 119.717 119.800 -0.001 0.000 2.204 12 Q HA 0.188 4.507 4.340 -0.035 0.000 0.209 12 Q C 0.411 176.358 176.000 -0.089 0.000 0.861 12 Q CA -0.212 55.571 55.803 -0.035 0.000 0.971 12 Q CB 0.453 29.180 28.738 -0.018 0.000 1.095 12 Q HN 0.121 nan 8.270 nan 0.000 0.486 13 M N -0.344 119.169 119.600 -0.145 0.000 2.620 13 M HA -0.211 4.248 4.480 -0.035 0.000 0.208 13 M C -0.962 175.174 176.300 -0.272 0.000 0.468 13 M CA 0.961 56.102 55.300 -0.265 0.000 0.603 13 M CB -2.698 29.757 32.600 -0.243 0.000 2.246 13 M HN 0.284 nan 8.290 nan 0.000 0.753 14 Q N -0.573 119.081 119.800 -0.243 0.000 2.337 14 Q HA 0.715 5.034 4.340 -0.035 0.000 0.270 14 Q C -0.584 175.339 176.000 -0.129 0.000 1.043 14 Q CA -0.646 55.066 55.803 -0.152 0.000 0.794 14 Q CB 1.891 30.608 28.738 -0.035 0.000 1.281 14 Q HN 0.112 nan 8.270 nan 0.000 0.446 15 F N 2.055 121.989 119.950 -0.026 0.000 2.382 15 F HA 0.102 4.607 4.527 -0.036 0.000 0.331 15 F C 1.472 177.316 175.800 0.074 0.000 1.121 15 F CA -0.901 57.133 58.000 0.058 0.000 1.183 15 F CB 0.613 39.743 39.000 0.218 0.000 1.207 15 F HN 0.595 nan 8.300 nan 0.000 0.555 16 N N -0.617 118.252 118.700 0.283 0.000 2.383 16 N HA -0.023 4.695 4.740 -0.035 0.000 0.192 16 N C -0.028 175.577 175.510 0.158 0.000 1.141 16 N CA 0.228 53.377 53.050 0.166 0.000 0.851 16 N CB 0.095 38.645 38.487 0.106 0.000 0.976 16 N HN 0.503 nan 8.380 nan 0.000 0.465 17 T N -0.103 114.585 114.554 0.223 0.000 2.900 17 T HA 0.327 4.656 4.350 -0.035 0.000 0.303 17 T C -0.747 174.194 174.700 0.402 0.000 1.142 17 T CA -0.778 61.460 62.100 0.230 0.000 1.007 17 T CB 0.961 69.919 68.868 0.151 0.000 1.156 17 T HN 0.230 nan 8.240 nan 0.000 0.490 18 N N 1.735 120.636 118.700 0.336 0.000 2.200 18 N HA 0.424 5.142 4.740 -0.035 0.000 0.224 18 N C -0.478 175.222 175.510 0.316 0.000 1.179 18 N CA -0.260 52.978 53.050 0.313 0.000 0.877 18 N CB 0.913 39.486 38.487 0.143 0.000 1.072 18 N HN 0.692 nan 8.380 nan 0.000 0.519 19 A N 0.564 123.619 122.820 0.390 0.000 2.466 19 A HA 0.631 4.930 4.320 -0.035 0.000 0.284 19 A C -1.359 176.393 177.584 0.281 0.000 1.049 19 A CA -0.630 51.593 52.037 0.309 0.000 0.760 19 A CB 0.612 19.714 19.000 0.170 0.000 1.274 19 A HN 0.184 nan 8.150 nan 0.000 0.412 20 I N 1.760 122.512 120.570 0.303 0.000 2.433 20 I HA 0.467 4.616 4.170 -0.035 0.000 0.292 20 I C -0.094 176.069 176.117 0.078 0.000 1.001 20 I CA -0.349 61.038 61.300 0.144 0.000 1.119 20 I CB 2.544 40.591 38.000 0.078 0.000 1.289 20 I HN 0.549 nan 8.210 nan 0.000 0.438 21 T N 5.414 119.984 114.554 0.026 0.000 2.779 21 T HA 0.412 4.741 4.350 -0.035 0.000 0.280 21 T C -0.303 174.319 174.700 -0.130 0.000 0.987 21 T CA -0.444 61.646 62.100 -0.016 0.000 0.966 21 T CB 1.524 70.406 68.868 0.024 0.000 0.933 21 T HN 0.159 nan 8.240 nan 0.000 0.442 22 V N 4.186 123.964 119.914 -0.226 0.000 2.333 22 V HA 0.210 4.309 4.120 -0.035 0.000 0.274 22 V C 0.529 176.547 176.094 -0.126 0.000 1.028 22 V CA -0.932 61.143 62.300 -0.376 0.000 0.851 22 V CB 1.180 32.650 31.823 -0.589 0.000 1.000 22 V HN 0.846 nan 8.190 nan 0.000 0.456 23 D N 4.161 124.538 120.400 -0.038 0.000 2.450 23 D HA -0.001 4.617 4.640 -0.035 0.000 0.247 23 D C 1.041 177.338 176.300 -0.005 0.000 1.162 23 D CA 0.132 54.131 54.000 -0.001 0.000 0.879 23 D CB 0.950 41.766 40.800 0.026 0.000 1.163 23 D HN 0.474 nan 8.370 nan 0.000 0.472 24 K N 1.486 121.886 120.400 -0.000 0.000 2.519 24 K HA -0.097 4.202 4.320 -0.035 0.000 0.196 24 K C 1.536 178.140 176.600 0.006 0.000 1.041 24 K CA 0.596 56.885 56.287 0.004 0.000 0.954 24 K CB 0.143 32.650 32.500 0.012 0.000 0.774 24 K HN 0.386 nan 8.250 nan 0.000 0.480 25 S N -0.759 114.945 115.700 0.007 0.000 2.558 25 S HA 0.035 4.483 4.470 -0.035 0.000 0.217 25 S C 0.763 175.365 174.600 0.003 0.000 0.975 25 S CA -0.505 57.698 58.200 0.005 0.000 0.912 25 S CB -0.379 62.824 63.200 0.005 0.000 0.776 25 S HN 0.121 nan 8.310 nan 0.000 0.526 26 c N 3.327 121.932 118.600 0.008 0.000 2.585 26 c HA 0.412 4.961 4.570 -0.035 0.000 0.406 26 c C 1.711 175.795 174.090 -0.010 0.000 1.312 26 c CA -0.666 55.667 56.329 0.007 0.000 1.924 26 c CB 0.563 43.105 42.510 0.054 0.000 2.578 26 c HN 0.459 nan 8.230 nan 0.000 0.580 27 K N 1.536 121.922 120.400 -0.024 0.000 2.128 27 K HA 0.023 4.321 4.320 -0.035 0.000 0.202 27 K C 0.852 177.421 176.600 -0.052 0.000 1.050 27 K CA 0.954 57.225 56.287 -0.028 0.000 0.966 27 K CB -0.031 32.454 32.500 -0.025 0.000 0.759 27 K HN 0.898 nan 8.250 nan 0.000 0.454 28 Q N -1.068 118.681 119.800 -0.086 0.000 2.416 28 Q HA 0.552 4.871 4.340 -0.035 0.000 0.279 28 Q C -1.316 174.559 176.000 -0.208 0.000 1.101 28 Q CA -0.915 54.791 55.803 -0.162 0.000 0.830 28 Q CB 1.914 30.565 28.738 -0.145 0.000 1.402 28 Q HN -0.069 nan 8.270 nan 0.000 0.445 29 F N 0.361 119.929 119.950 -0.636 0.000 2.569 29 F HA 0.522 5.034 4.527 -0.025 0.000 0.312 29 F C -1.438 173.988 175.800 -0.623 0.000 1.109 29 F CA -0.261 57.348 58.000 -0.652 0.000 0.919 29 F CB 2.670 41.172 39.000 -0.831 0.000 1.211 29 F HN 0.640 nan 8.300 nan 0.000 0.446 30 T N 5.247 119.178 114.554 -1.038 0.000 2.807 30 T HA 0.618 4.947 4.350 -0.035 0.000 0.279 30 T C -1.174 173.055 174.700 -0.785 0.000 0.993 30 T CA -0.556 61.138 62.100 -0.676 0.000 0.970 30 T CB 1.642 70.214 68.868 -0.492 0.000 0.950 30 T HN 0.347 nan 8.240 nan 0.000 0.441 31 V N 4.683 124.273 119.914 -0.539 0.000 2.409 31 V HA 0.405 4.504 4.120 -0.035 0.000 0.291 31 V C -0.331 175.490 176.094 -0.455 0.000 1.020 31 V CA -1.082 60.838 62.300 -0.633 0.000 0.848 31 V CB 1.495 32.648 31.823 -1.116 0.000 0.990 31 V HN 0.776 nan 8.190 nan 0.000 0.430 32 N N 4.554 123.028 118.700 -0.377 0.000 2.439 32 N HA 0.414 5.133 4.740 -0.035 0.000 0.249 32 N C -0.824 174.562 175.510 -0.206 0.000 1.003 32 N CA -0.403 52.500 53.050 -0.244 0.000 0.942 32 N CB 2.192 40.564 38.487 -0.191 0.000 1.115 32 N HN 0.484 nan 8.380 nan 0.000 0.505 33 L N 2.198 123.341 121.223 -0.134 0.000 2.289 33 L HA 0.472 4.791 4.340 -0.035 0.000 0.285 33 L C 0.152 177.050 176.870 0.046 0.000 1.049 33 L CA -0.091 54.729 54.840 -0.033 0.000 0.804 33 L CB 1.015 43.106 42.059 0.053 0.000 1.195 33 L HN 0.574 nan 8.230 nan 0.000 0.428 34 S N 2.509 118.262 115.700 0.089 0.000 2.704 34 S HA 0.592 5.040 4.470 -0.035 0.000 0.296 34 S C -0.963 173.777 174.600 0.233 0.000 1.138 34 S CA -0.663 57.617 58.200 0.133 0.000 0.875 34 S CB 1.584 64.832 63.200 0.080 0.000 1.151 34 S HN 0.720 nan 8.310 nan 0.000 0.500 35 H N 1.287 120.422 119.070 0.109 0.000 2.651 35 H HA 0.487 5.022 4.556 -0.034 0.000 0.252 35 H C -3.191 172.185 175.328 0.081 0.000 1.365 35 H CA -1.936 54.192 56.048 0.133 0.000 1.539 35 H CB 0.623 30.451 29.762 0.109 0.000 1.621 35 H HN 0.355 nan 8.280 nan 0.000 0.526 36 P HA 0.346 nan 4.420 nan 0.000 0.269 36 P C 0.531 177.995 177.300 0.273 0.000 1.217 36 P CA 1.060 64.280 63.100 0.200 0.000 0.783 36 P CB 0.891 32.670 31.700 0.131 0.000 0.898 37 G N 1.151 110.034 108.800 0.140 0.000 2.331 37 G HA2 -0.121 3.818 3.960 -0.035 0.000 0.479 37 G HA3 -0.121 3.818 3.960 -0.035 0.000 0.479 37 G C -0.133 174.778 174.900 0.020 0.000 1.262 37 G CA -0.380 44.780 45.100 0.100 0.000 1.029 37 G HN 0.442 nan 8.290 nan 0.000 0.487 38 N N -0.847 117.849 118.700 -0.006 0.000 2.168 38 N HA 0.170 4.889 4.740 -0.035 0.000 0.216 38 N C 0.662 176.133 175.510 -0.066 0.000 1.259 38 N CA 0.044 53.073 53.050 -0.034 0.000 0.902 38 N CB 0.864 39.344 38.487 -0.011 0.000 1.079 38 N HN 0.439 nan 8.380 nan 0.000 0.507 39 L N 3.011 124.188 121.223 -0.077 0.000 2.395 39 L HA 0.358 4.677 4.340 -0.035 0.000 0.269 39 L C -1.969 174.811 176.870 -0.150 0.000 1.133 39 L CA -1.509 53.281 54.840 -0.083 0.000 0.812 39 L CB 0.611 42.641 42.059 -0.048 0.000 1.125 39 L HN -0.132 nan 8.230 nan 0.000 0.452 40 P HA 0.063 nan 4.420 nan 0.000 0.274 40 P C -0.016 177.220 177.300 -0.107 0.000 1.256 40 P CA -0.580 62.460 63.100 -0.099 0.000 0.795 40 P CB 0.849 32.527 31.700 -0.036 0.000 1.038 41 K N 1.276 121.631 120.400 -0.074 0.000 2.113 41 K HA -0.217 4.082 4.320 -0.035 0.000 0.208 41 K C 1.557 178.218 176.600 0.102 0.000 1.047 41 K CA 1.969 58.246 56.287 -0.016 0.000 0.928 41 K CB -0.353 32.177 32.500 0.050 0.000 0.716 41 K HN 0.461 nan 8.250 nan 0.000 0.446 42 N N 0.212 118.997 118.700 0.143 0.000 2.459 42 N HA -0.120 4.599 4.740 -0.035 0.000 0.181 42 N C 1.430 177.172 175.510 0.386 0.000 1.046 42 N CA 1.632 54.856 53.050 0.290 0.000 0.904 42 N CB -0.092 38.503 38.487 0.180 0.000 0.964 42 N HN 0.247 nan 8.380 nan 0.000 0.444 43 V N -5.009 114.998 119.914 0.155 0.000 3.570 43 V HA 0.412 4.511 4.120 -0.035 0.000 0.257 43 V C 1.109 177.069 176.094 -0.224 0.000 1.272 43 V CA 0.217 62.590 62.300 0.123 0.000 1.079 43 V CB -0.072 31.804 31.823 0.088 0.000 0.829 43 V HN 0.146 nan 8.190 nan 0.000 0.454 44 M N 2.405 121.759 119.600 -0.410 0.000 3.181 44 M HA 0.634 5.093 4.480 -0.035 0.000 0.422 44 M C 0.476 176.416 176.300 -0.599 0.000 1.481 44 M CA -0.592 54.455 55.300 -0.422 0.000 0.783 44 M CB 0.047 32.565 32.600 -0.136 0.000 1.437 44 M HN 0.344 nan 8.290 nan 0.000 0.505 45 G N 0.735 108.992 108.800 -0.906 0.000 2.441 45 G HA2 0.381 4.320 3.960 -0.035 0.000 0.243 45 G HA3 0.381 4.320 3.960 -0.035 0.000 0.243 45 G C -0.857 173.880 174.900 -0.272 0.000 1.281 45 G CA -0.026 44.854 45.100 -0.366 0.000 0.854 45 G HN 0.587 nan 8.290 nan 0.000 0.560 46 H N 0.739 119.925 119.070 0.193 0.000 2.637 46 H HA 0.363 4.899 4.556 -0.034 0.000 0.363 46 H C -0.001 175.521 175.328 0.323 0.000 1.131 46 H CA -0.953 55.231 56.048 0.227 0.000 1.183 46 H CB 2.119 31.954 29.762 0.123 0.000 1.637 46 H HN 0.682 nan 8.280 nan 0.000 0.531 47 N N 0.451 119.447 118.700 0.494 0.000 2.619 47 N HA 0.278 4.996 4.740 -0.035 0.000 0.294 47 N C -1.374 174.460 175.510 0.540 0.000 1.279 47 N CA -0.979 52.345 53.050 0.456 0.000 0.867 47 N CB 1.599 40.308 38.487 0.371 0.000 1.329 47 N HN 0.626 nan 8.380 nan 0.000 0.557 48 W N 0.510 121.952 121.300 0.237 0.000 2.499 48 W HA 0.656 5.295 4.660 -0.035 0.000 0.320 48 W C -1.978 174.558 176.519 0.028 0.000 1.010 48 W CA -0.579 56.840 57.345 0.124 0.000 1.267 48 W CB 1.047 30.498 29.460 -0.016 0.000 1.316 48 W HN 0.323 nan 8.180 nan 0.000 0.431 49 V N 7.680 127.251 119.914 -0.572 0.000 2.487 49 V HA 0.446 4.545 4.120 -0.035 0.000 0.298 49 V C -0.875 174.465 176.094 -1.255 0.000 1.028 49 V CA -0.992 60.892 62.300 -0.692 0.000 0.860 49 V CB 1.414 32.832 31.823 -0.675 0.000 0.991 49 V HN 0.400 nan 8.190 nan 0.000 0.427 50 L N 5.205 125.909 121.223 -0.864 0.000 2.307 50 L HA 0.900 5.219 4.340 -0.035 0.000 0.284 50 L C 0.139 176.864 176.870 -0.243 0.000 1.023 50 L CA 0.665 55.113 54.840 -0.654 0.000 0.810 50 L CB 1.742 43.423 42.059 -0.631 0.000 1.231 50 L HN 0.934 nan 8.230 nan 0.000 0.423 51 S N 0.990 116.714 115.700 0.040 0.000 2.671 51 S HA 0.671 5.120 4.470 -0.035 0.000 0.277 51 S C -0.305 174.479 174.600 0.306 0.000 1.165 51 S CA -0.206 58.108 58.200 0.191 0.000 0.822 51 S CB 0.901 64.262 63.200 0.269 0.000 1.150 51 S HN 0.878 nan 8.310 nan 0.000 0.479 52 T N -1.038 113.658 114.554 0.238 0.000 2.855 52 T HA 0.485 4.813 4.350 -0.035 0.000 0.314 52 T C 1.664 176.374 174.700 0.016 0.000 1.077 52 T CA -0.093 62.033 62.100 0.043 0.000 1.095 52 T CB 0.132 68.958 68.868 -0.071 0.000 0.987 52 T HN 1.379 nan 8.240 nan 0.000 0.546 53 A N 2.030 124.807 122.820 -0.072 0.000 1.908 53 A HA 0.132 4.430 4.320 -0.035 0.000 0.218 53 A C 2.710 180.244 177.584 -0.083 0.000 1.181 53 A CA 1.914 53.911 52.037 -0.067 0.000 0.627 53 A CB -1.551 17.396 19.000 -0.089 0.000 0.818 53 A HN 1.333 nan 8.150 nan 0.000 0.445 54 A N -0.497 122.275 122.820 -0.081 0.000 1.972 54 A HA -0.153 4.146 4.320 -0.035 0.000 0.219 54 A C 1.654 179.199 177.584 -0.064 0.000 1.169 54 A CA 1.821 53.815 52.037 -0.072 0.000 0.635 54 A CB -0.413 18.549 19.000 -0.063 0.000 0.810 54 A HN 0.448 nan 8.150 nan 0.000 0.446 55 D N -1.150 119.224 120.400 -0.042 0.000 2.323 55 D HA -0.018 4.601 4.640 -0.035 0.000 0.209 55 D C 1.745 178.002 176.300 -0.072 0.000 0.973 55 D CA 0.625 54.609 54.000 -0.026 0.000 0.874 55 D CB -0.174 40.642 40.800 0.027 0.000 0.930 55 D HN 0.570 nan 8.370 nan 0.000 0.521 56 M N 0.497 120.007 119.600 -0.149 0.000 2.073 56 M HA -0.296 4.163 4.480 -0.035 0.000 0.258 56 M C 2.175 178.216 176.300 -0.433 0.000 1.070 56 M CA 1.695 56.723 55.300 -0.453 0.000 1.103 56 M CB -0.025 32.209 32.600 -0.610 0.000 1.321 56 M HN -0.111 nan 8.290 nan 0.000 0.405 57 Q N -0.506 119.130 119.800 -0.273 0.000 2.077 57 Q HA -0.179 4.140 4.340 -0.035 0.000 0.206 57 Q C 1.868 177.783 176.000 -0.140 0.000 0.989 57 Q CA 2.134 57.818 55.803 -0.199 0.000 0.853 57 Q CB -0.480 28.176 28.738 -0.136 0.000 0.907 57 Q HN 0.725 nan 8.270 nan 0.000 0.418 58 G N -0.486 108.254 108.800 -0.100 0.000 2.421 58 G HA2 -0.145 3.794 3.960 -0.035 0.000 0.217 58 G HA3 -0.145 3.794 3.960 -0.035 0.000 0.217 58 G C 1.394 176.271 174.900 -0.038 0.000 1.143 58 G CA 0.748 45.813 45.100 -0.057 0.000 0.784 58 G HN 0.292 nan 8.290 nan 0.000 0.541 59 V N 0.596 120.491 119.914 -0.032 0.000 2.343 59 V HA -0.152 3.947 4.120 -0.035 0.000 0.247 59 V C 2.969 179.087 176.094 0.040 0.000 1.051 59 V CA 1.349 63.673 62.300 0.041 0.000 1.036 59 V CB -0.333 31.591 31.823 0.169 0.000 0.654 59 V HN 0.233 nan 8.190 nan 0.000 0.451 60 V N -0.154 119.729 119.914 -0.051 0.000 2.358 60 V HA -0.247 3.852 4.120 -0.035 0.000 0.246 60 V C 2.570 178.645 176.094 -0.032 0.000 1.047 60 V CA 2.601 64.876 62.300 -0.042 0.000 1.035 60 V CB -0.802 30.917 31.823 -0.173 0.000 0.658 60 V HN 0.610 nan 8.190 nan 0.000 0.452 61 T N -0.270 114.254 114.554 -0.050 0.000 2.701 61 T HA -0.172 4.157 4.350 -0.035 0.000 0.263 61 T C 1.647 176.338 174.700 -0.016 0.000 1.040 61 T CA 1.709 63.786 62.100 -0.039 0.000 1.147 61 T CB -0.371 68.470 68.868 -0.045 0.000 0.865 61 T HN 0.473 nan 8.240 nan 0.000 0.426 62 D N 0.841 121.237 120.400 -0.006 0.000 2.144 62 D HA -0.012 4.607 4.640 -0.035 0.000 0.199 62 D C 2.322 178.639 176.300 0.028 0.000 0.984 62 D CA 1.117 55.122 54.000 0.008 0.000 0.834 62 D CB -0.797 40.007 40.800 0.007 0.000 0.955 62 D HN 0.473 nan 8.370 nan 0.000 0.465 63 G N 1.344 110.172 108.800 0.046 0.000 2.421 63 G HA2 -0.270 3.669 3.960 -0.035 0.000 0.216 63 G HA3 -0.270 3.669 3.960 -0.035 0.000 0.216 63 G C 1.602 176.590 174.900 0.145 0.000 1.171 63 G CA 0.986 46.141 45.100 0.091 0.000 0.775 63 G HN 0.327 nan 8.290 nan 0.000 0.543 64 M N 0.926 120.564 119.600 0.064 0.000 2.279 64 M HA 0.175 4.634 4.480 -0.035 0.000 0.264 64 M C 2.366 178.710 176.300 0.073 0.000 1.062 64 M CA 1.816 57.115 55.300 -0.002 0.000 1.099 64 M CB -0.061 32.467 32.600 -0.120 0.000 1.394 64 M HN 0.180 nan 8.290 nan 0.000 0.426 65 A N -0.555 122.294 122.820 0.048 0.000 2.206 65 A HA 0.063 4.362 4.320 -0.035 0.000 0.211 65 A C 1.953 179.557 177.584 0.033 0.000 1.158 65 A CA 1.233 53.289 52.037 0.032 0.000 0.761 65 A CB -0.447 18.557 19.000 0.008 0.000 0.801 65 A HN 0.618 nan 8.150 nan 0.000 0.473 66 S N -1.192 114.538 115.700 0.050 0.000 2.486 66 S HA 0.438 4.887 4.470 -0.035 0.000 0.220 66 S C 0.953 175.489 174.600 -0.106 0.000 1.011 66 S CA 0.688 58.877 58.200 -0.017 0.000 0.921 66 S CB 0.072 63.263 63.200 -0.014 0.000 0.785 66 S HN 1.628 nan 8.310 nan 0.000 0.517 67 G N 1.063 109.760 108.800 -0.171 0.000 2.663 67 G HA2 -0.107 3.832 3.960 -0.035 0.000 0.686 67 G HA3 -0.107 3.832 3.960 -0.035 0.000 0.686 67 G C 0.004 174.327 174.900 -0.960 0.000 1.246 67 G CA -0.340 44.534 45.100 -0.377 0.000 0.795 67 G HN 0.199 nan 8.290 nan 0.000 0.627 68 L N 0.295 120.937 121.223 -0.969 0.000 2.081 68 L HA 0.015 4.334 4.340 -0.035 0.000 0.212 68 L C 2.252 178.888 176.870 -0.389 0.000 1.080 68 L CA 3.072 57.436 54.840 -0.793 0.000 0.754 68 L CB -0.437 41.473 42.059 -0.248 0.000 0.893 68 L HN 0.643 nan 8.230 nan 0.000 0.433 69 D N -0.770 119.472 120.400 -0.262 0.000 2.269 69 D HA -0.105 4.513 4.640 -0.035 0.000 0.208 69 D C 1.655 177.875 176.300 -0.132 0.000 0.963 69 D CA 0.675 54.589 54.000 -0.143 0.000 0.864 69 D CB 0.055 40.798 40.800 -0.095 0.000 0.936 69 D HN 0.178 nan 8.370 nan 0.000 0.505 70 K N 0.556 120.842 120.400 -0.190 0.000 2.417 70 K HA 0.034 4.333 4.320 -0.035 0.000 0.196 70 K C -0.295 176.228 176.600 -0.129 0.000 1.023 70 K CA -0.175 56.031 56.287 -0.134 0.000 1.122 70 K CB 0.068 32.493 32.500 -0.125 0.000 0.850 70 K HN -0.156 nan 8.250 nan 0.000 0.521 71 D N -0.676 119.619 120.400 -0.175 0.000 2.911 71 D HA -0.240 4.379 4.640 -0.035 0.000 0.227 71 D C -0.926 175.383 176.300 0.016 0.000 1.164 71 D CA 0.609 54.575 54.000 -0.056 0.000 0.782 71 D CB -1.251 39.583 40.800 0.057 0.000 1.094 71 D HN 0.285 nan 8.370 nan 0.000 0.425 72 Y N -3.117 117.177 120.300 -0.010 0.000 3.589 72 Y HA -0.275 4.253 4.550 -0.036 0.000 0.218 72 Y C 0.316 176.201 175.900 -0.025 0.000 1.234 72 Y CA 0.576 58.654 58.100 -0.036 0.000 1.576 72 Y CB -1.715 36.714 38.460 -0.051 0.000 1.487 72 Y HN 0.282 nan 8.280 nan 0.000 0.616 73 L N -0.071 121.173 121.223 0.034 0.000 2.386 73 L HA 0.400 4.719 4.340 -0.035 0.000 0.271 73 L C 0.346 177.209 176.870 -0.012 0.000 0.993 73 L CA -1.187 53.651 54.840 -0.003 0.000 0.819 73 L CB 2.101 44.095 42.059 -0.109 0.000 1.294 73 L HN 0.026 nan 8.230 nan 0.000 0.414 74 K N 3.285 123.686 120.400 0.001 0.000 2.451 74 K HA 0.215 4.514 4.320 -0.035 0.000 0.280 74 K C -2.302 174.294 176.600 -0.007 0.000 1.020 74 K CA -1.197 55.089 56.287 -0.002 0.000 1.008 74 K CB 0.768 33.272 32.500 0.006 0.000 0.917 74 K HN 0.187 nan 8.250 nan 0.000 0.478 75 P HA -0.039 nan 4.420 nan 0.000 0.267 75 P C -1.189 176.116 177.300 0.008 0.000 1.200 75 P CA 0.292 63.392 63.100 -0.001 0.000 0.772 75 P CB 0.363 32.062 31.700 -0.001 0.000 0.855 76 D N -0.697 119.713 120.400 0.017 0.000 2.689 76 D HA -0.191 4.428 4.640 -0.035 0.000 0.237 76 D C -0.271 176.041 176.300 0.021 0.000 1.148 76 D CA 0.972 54.985 54.000 0.023 0.000 0.656 76 D CB -1.173 39.639 40.800 0.020 0.000 1.050 76 D HN 0.435 nan 8.370 nan 0.000 0.426 77 D N 0.619 121.031 120.400 0.020 0.000 2.365 77 D HA 0.122 4.741 4.640 -0.035 0.000 0.237 77 D C 1.294 177.613 176.300 0.032 0.000 1.190 77 D CA 0.017 54.030 54.000 0.022 0.000 0.867 77 D CB 0.838 41.648 40.800 0.017 0.000 1.050 77 D HN 0.125 nan 8.370 nan 0.000 0.491 78 S N 3.643 119.362 115.700 0.032 0.000 2.522 78 S HA -0.038 4.411 4.470 -0.035 0.000 0.227 78 S C 1.518 176.143 174.600 0.042 0.000 0.986 78 S CA 0.153 58.375 58.200 0.037 0.000 0.929 78 S CB 0.078 63.297 63.200 0.032 0.000 0.769 78 S HN 0.451 nan 8.310 nan 0.000 0.529 79 R N 0.675 121.201 120.500 0.043 0.000 2.235 79 R HA 0.167 4.486 4.340 -0.035 0.000 0.213 79 R C -0.138 176.202 176.300 0.066 0.000 1.059 79 R CA 0.366 56.499 56.100 0.056 0.000 0.997 79 R CB -0.242 30.091 30.300 0.055 0.000 0.884 79 R HN 0.293 nan 8.270 nan 0.000 0.462 80 V N 1.857 121.804 119.914 0.054 0.000 2.427 80 V HA 0.041 4.140 4.120 -0.035 0.000 0.268 80 V C 1.306 177.415 176.094 0.024 0.000 1.046 80 V CA 0.210 62.534 62.300 0.040 0.000 0.970 80 V CB 1.182 33.029 31.823 0.040 0.000 1.001 80 V HN 0.179 nan 8.190 nan 0.000 0.476 81 I N 3.631 124.175 120.570 -0.043 0.000 2.585 81 I HA 0.291 4.440 4.170 -0.035 0.000 0.254 81 I C 1.036 177.063 176.117 -0.150 0.000 1.129 81 I CA 1.034 62.272 61.300 -0.103 0.000 1.455 81 I CB 0.235 38.118 38.000 -0.196 0.000 1.111 81 I HN 0.717 nan 8.210 nan 0.000 0.433 82 A N -0.231 122.492 122.820 -0.161 0.000 2.605 82 A HA 0.691 4.990 4.320 -0.035 0.000 0.294 82 A C -1.437 176.212 177.584 0.109 0.000 1.062 82 A CA -0.442 51.549 52.037 -0.078 0.000 0.682 82 A CB 0.881 19.680 19.000 -0.335 0.000 1.278 82 A HN 0.441 nan 8.150 nan 0.000 0.410 83 H N -1.649 117.496 119.070 0.125 0.000 3.037 83 H HA 0.743 5.277 4.556 -0.037 0.000 0.336 83 H C -0.271 175.195 175.328 0.231 0.000 1.323 83 H CA -0.131 56.033 56.048 0.193 0.000 1.159 83 H CB 0.658 30.455 29.762 0.059 0.000 1.882 83 H HN 1.010 nan 8.280 nan 0.000 0.535 84 T N -0.899 113.829 114.554 0.291 0.000 2.824 84 T HA 0.376 4.705 4.350 -0.035 0.000 0.277 84 T C 0.239 175.130 174.700 0.318 0.000 0.975 84 T CA -1.110 61.097 62.100 0.179 0.000 0.966 84 T CB 0.821 69.817 68.868 0.215 0.000 1.054 84 T HN 0.668 nan 8.240 nan 0.000 0.533 85 K N 0.008 120.534 120.400 0.210 0.000 2.397 85 K HA 0.228 4.527 4.320 -0.035 0.000 0.265 85 K C -0.057 176.706 176.600 0.271 0.000 0.982 85 K CA -0.546 55.886 56.287 0.241 0.000 0.931 85 K CB 0.103 32.697 32.500 0.156 0.000 0.943 85 K HN 0.468 nan 8.250 nan 0.000 0.501 86 L N 3.829 125.207 121.223 0.259 0.000 2.410 86 L HA 0.257 4.575 4.340 -0.035 0.000 0.273 86 L C -0.472 176.531 176.870 0.221 0.000 1.152 86 L CA 0.415 55.422 54.840 0.278 0.000 0.855 86 L CB 0.082 42.320 42.059 0.298 0.000 1.129 86 L HN 0.453 nan 8.230 nan 0.000 0.463 87 I N 1.681 122.392 120.570 0.235 0.000 2.828 87 I HA 0.920 5.069 4.170 -0.035 0.000 0.302 87 I C 0.160 176.363 176.117 0.143 0.000 1.101 87 I CA -0.704 60.701 61.300 0.175 0.000 1.031 87 I CB 1.901 40.017 38.000 0.193 0.000 1.231 87 I HN 0.591 nan 8.210 nan 0.000 0.427 88 G N 1.609 110.396 108.800 -0.023 0.000 2.753 88 G HA2 0.487 4.426 3.960 -0.035 0.000 0.285 88 G HA3 0.487 4.426 3.960 -0.035 0.000 0.285 88 G C -0.843 173.697 174.900 -0.600 0.000 1.344 88 G CA -0.830 44.095 45.100 -0.291 0.000 1.050 88 G HN 0.651 nan 8.290 nan 0.000 0.532 89 S N -1.059 114.143 115.700 -0.830 0.000 2.558 89 S HA 0.394 4.843 4.470 -0.035 0.000 0.288 89 S C 1.448 175.905 174.600 -0.237 0.000 1.318 89 S CA 1.326 59.131 58.200 -0.657 0.000 1.056 89 S CB 0.588 63.560 63.200 -0.379 0.000 0.853 89 S HN 2.001 nan 8.310 nan 0.000 0.505 90 G N 2.624 111.364 108.800 -0.099 0.000 2.205 90 G HA2 -0.213 3.726 3.960 -0.035 0.000 0.261 90 G HA3 -0.213 3.726 3.960 -0.035 0.000 0.261 90 G C -0.102 174.793 174.900 -0.009 0.000 0.980 90 G CA 0.388 45.469 45.100 -0.032 0.000 0.632 90 G HN 0.653 nan 8.290 nan 0.000 0.533 91 E N 0.157 120.355 120.200 -0.004 0.000 2.239 91 E HA 0.662 4.991 4.350 -0.035 0.000 0.261 91 E C 0.190 176.830 176.600 0.067 0.000 1.016 91 E CA -0.569 55.847 56.400 0.026 0.000 0.882 91 E CB 1.130 30.844 29.700 0.023 0.000 1.190 91 E HN 0.546 nan 8.360 nan 0.000 0.415 92 K N 0.405 120.840 120.400 0.057 0.000 2.536 92 K HA 0.659 4.958 4.320 -0.035 0.000 0.269 92 K C -1.722 174.907 176.600 0.048 0.000 0.965 92 K CA -0.911 55.412 56.287 0.060 0.000 0.860 92 K CB 2.206 34.727 32.500 0.034 0.000 1.423 92 K HN 0.354 nan 8.250 nan 0.000 0.438 93 D N -0.113 120.312 120.400 0.041 0.000 2.803 93 D HA 0.365 4.984 4.640 -0.035 0.000 0.218 93 D C -1.640 174.650 176.300 -0.017 0.000 1.245 93 D CA -0.216 53.799 54.000 0.025 0.000 0.821 93 D CB 2.539 43.376 40.800 0.062 0.000 1.626 93 D HN 0.572 nan 8.370 nan 0.000 0.487 94 S N 0.747 116.420 115.700 -0.045 0.000 2.568 94 S HA 0.778 5.227 4.470 -0.035 0.000 0.302 94 S C -1.226 173.327 174.600 -0.078 0.000 1.082 94 S CA -0.769 57.375 58.200 -0.094 0.000 1.009 94 S CB 1.939 65.070 63.200 -0.114 0.000 1.069 94 S HN 0.408 nan 8.310 nan 0.000 0.500 95 V N 2.080 121.936 119.914 -0.098 0.000 2.789 95 V HA 0.738 4.837 4.120 -0.035 0.000 0.311 95 V C -1.086 174.996 176.094 -0.020 0.000 1.073 95 V CA -0.102 62.182 62.300 -0.028 0.000 0.921 95 V CB 2.285 34.135 31.823 0.044 0.000 1.009 95 V HN 0.942 nan 8.190 nan 0.000 0.426 96 T N 7.466 122.030 114.554 0.017 0.000 2.848 96 T HA 0.735 5.064 4.350 -0.035 0.000 0.285 96 T C -0.911 173.859 174.700 0.116 0.000 0.995 96 T CA -0.132 61.945 62.100 -0.039 0.000 0.970 96 T CB 0.994 69.799 68.868 -0.105 0.000 0.976 96 T HN 0.679 nan 8.240 nan 0.000 0.441 97 F N -0.472 119.490 119.950 0.020 0.000 2.620 97 F HA 0.764 5.268 4.527 -0.038 0.000 0.320 97 F C -0.784 175.044 175.800 0.047 0.000 1.069 97 F CA -1.425 56.599 58.000 0.040 0.000 0.953 97 F CB 0.926 39.968 39.000 0.071 0.000 1.322 97 F HN 0.177 nan 8.300 nan 0.000 0.479 98 D N 1.381 121.911 120.400 0.216 0.000 2.312 98 D HA 0.207 4.826 4.640 -0.035 0.000 0.252 98 D C 1.083 177.470 176.300 0.145 0.000 1.150 98 D CA -0.148 53.909 54.000 0.094 0.000 0.870 98 D CB 2.164 43.027 40.800 0.105 0.000 1.153 98 D HN 0.475 nan 8.370 nan 0.000 0.457 99 V N 2.305 122.231 119.914 0.020 0.000 3.078 99 V HA -0.194 3.905 4.120 -0.035 0.000 0.265 99 V C 2.238 178.378 176.094 0.077 0.000 1.122 99 V CA 1.792 64.121 62.300 0.047 0.000 1.141 99 V CB -0.554 31.253 31.823 -0.025 0.000 0.735 99 V HN 0.605 nan 8.190 nan 0.000 0.498 100 S N -0.142 115.600 115.700 0.070 0.000 2.515 100 S HA -0.146 4.302 4.470 -0.035 0.000 0.231 100 S C 1.747 176.394 174.600 0.078 0.000 0.987 100 S CA 0.775 59.013 58.200 0.064 0.000 0.936 100 S CB -0.391 62.839 63.200 0.050 0.000 0.766 100 S HN 0.624 nan 8.310 nan 0.000 0.528 101 K N 0.542 121.006 120.400 0.106 0.000 2.362 101 K HA 0.165 4.464 4.320 -0.035 0.000 0.200 101 K C 0.329 176.959 176.600 0.050 0.000 1.046 101 K CA 0.501 56.839 56.287 0.085 0.000 0.952 101 K CB -0.285 32.269 32.500 0.090 0.000 0.753 101 K HN 0.447 nan 8.250 nan 0.000 0.466 102 L N 1.013 122.253 121.223 0.028 0.000 2.360 102 L HA 0.323 4.642 4.340 -0.035 0.000 0.271 102 L C -0.184 176.758 176.870 0.119 0.000 1.057 102 L CA -0.836 53.987 54.840 -0.027 0.000 0.803 102 L CB 1.212 43.172 42.059 -0.166 0.000 1.207 102 L HN -0.059 nan 8.230 nan 0.000 0.445 103 K N 1.918 122.472 120.400 0.256 0.000 2.443 103 K HA 0.352 4.650 4.320 -0.035 0.000 0.252 103 K C -0.781 175.933 176.600 0.190 0.000 0.933 103 K CA -0.657 55.742 56.287 0.187 0.000 0.792 103 K CB 1.821 34.423 32.500 0.170 0.000 1.185 103 K HN 0.667 nan 8.250 nan 0.000 0.425 104 E N 2.119 122.389 120.200 0.116 0.000 2.408 104 E HA 0.248 4.577 4.350 -0.035 0.000 0.259 104 E C 0.659 177.299 176.600 0.066 0.000 1.110 104 E CA 0.019 56.476 56.400 0.096 0.000 0.929 104 E CB 0.458 30.197 29.700 0.066 0.000 0.971 104 E HN 0.886 nan 8.360 nan 0.000 0.438 105 G N 0.821 109.650 108.800 0.048 0.000 2.304 105 G HA2 -0.354 3.585 3.960 -0.035 0.000 0.252 105 G HA3 -0.354 3.585 3.960 -0.035 0.000 0.252 105 G C 0.253 175.138 174.900 -0.025 0.000 1.014 105 G CA 0.583 45.691 45.100 0.014 0.000 0.619 105 G HN 0.643 nan 8.290 nan 0.000 0.525 106 E N 1.039 121.215 120.200 -0.040 0.000 2.343 106 E HA 0.574 4.903 4.350 -0.035 0.000 0.269 106 E C 0.175 176.559 176.600 -0.361 0.000 1.047 106 E CA -0.347 55.921 56.400 -0.220 0.000 0.874 106 E CB 0.576 30.117 29.700 -0.264 0.000 1.033 106 E HN 0.185 nan 8.360 nan 0.000 0.409 107 Q N 2.851 122.398 119.800 -0.422 0.000 2.290 107 Q HA 0.258 4.577 4.340 -0.035 0.000 0.259 107 Q C -1.288 174.396 176.000 -0.526 0.000 0.941 107 Q CA -0.429 55.186 55.803 -0.314 0.000 0.912 107 Q CB 0.850 29.494 28.738 -0.156 0.000 1.244 107 Q HN 0.543 nan 8.270 nan 0.000 0.441 108 Y N 1.506 121.824 120.300 0.030 0.000 2.509 108 Y HA 0.530 5.082 4.550 0.003 0.000 0.341 108 Y C 0.315 176.247 175.900 0.053 0.000 1.038 108 Y CA -0.858 57.265 58.100 0.039 0.000 1.089 108 Y CB 1.509 39.992 38.460 0.039 0.000 1.241 108 Y HN 0.351 nan 8.280 nan 0.000 0.468 109 M N 3.496 123.239 119.600 0.238 0.000 2.464 109 M HA 0.391 4.850 4.480 -0.035 0.000 0.308 109 M C -1.067 175.333 176.300 0.166 0.000 1.127 109 M CA -0.966 54.435 55.300 0.168 0.000 0.913 109 M CB 1.698 34.395 32.600 0.163 0.000 1.689 109 M HN 0.660 nan 8.290 nan 0.000 0.445 110 F N 1.653 121.563 119.950 -0.067 0.000 2.470 110 F HA 0.967 5.471 4.527 -0.038 0.000 0.329 110 F C -1.005 174.681 175.800 -0.190 0.000 1.072 110 F CA -1.049 56.615 58.000 -0.560 0.000 0.989 110 F CB 1.082 39.511 39.000 -0.952 0.000 1.193 110 F HN 0.515 nan 8.300 nan 0.000 0.481 111 F N -0.915 118.973 119.950 -0.103 0.000 2.773 111 F HA 0.460 4.962 4.527 -0.040 0.000 0.314 111 F C -1.894 174.039 175.800 0.221 0.000 1.160 111 F CA -1.472 56.577 58.000 0.081 0.000 0.920 111 F CB 0.740 39.718 39.000 -0.035 0.000 1.323 111 F HN 0.521 nan 8.300 nan 0.000 0.457 112 D N 0.434 121.105 120.400 0.453 0.000 2.233 112 D HA 0.343 4.962 4.640 -0.035 0.000 0.240 112 D C 0.635 177.168 176.300 0.389 0.000 1.074 112 D CA -0.053 54.181 54.000 0.390 0.000 0.838 112 D CB 1.954 42.921 40.800 0.278 0.000 1.124 112 D HN 0.772 nan 8.370 nan 0.000 0.475 113 T N 1.281 116.038 114.554 0.339 0.000 3.086 113 T HA 0.132 4.461 4.350 -0.035 0.000 0.250 113 T C 0.946 175.698 174.700 0.086 0.000 1.074 113 T CA -0.586 61.666 62.100 0.253 0.000 0.988 113 T CB -0.646 68.371 68.868 0.247 0.000 0.988 113 T HN 0.290 nan 8.240 nan 0.000 0.530 114 F N 3.627 123.532 119.950 -0.076 0.000 2.607 114 F HA 0.293 4.798 4.527 -0.037 0.000 0.374 114 F C -2.299 173.149 175.800 -0.586 0.000 1.104 114 F CA -2.213 55.498 58.000 -0.483 0.000 1.296 114 F CB 0.411 39.135 39.000 -0.461 0.000 1.085 114 F HN -0.028 nan 8.300 nan 0.000 0.584 115 P HA 0.096 nan 4.420 nan 0.000 0.260 115 P C 0.372 177.571 177.300 -0.169 0.000 1.185 115 P CA 1.747 64.489 63.100 -0.596 0.000 0.763 115 P CB 0.349 31.624 31.700 -0.709 0.000 0.776 116 G N 2.464 111.247 108.800 -0.028 0.000 2.212 116 G HA2 -0.345 3.594 3.960 -0.035 0.000 0.266 116 G HA3 -0.345 3.594 3.960 -0.035 0.000 0.266 116 G C 1.052 176.104 174.900 0.253 0.000 0.978 116 G CA 0.233 45.400 45.100 0.113 0.000 0.632 116 G HN 0.682 nan 8.290 nan 0.000 0.537 117 H N 0.534 119.652 119.070 0.080 0.000 2.470 117 H HA 0.044 4.579 4.556 -0.036 0.000 0.289 117 H C 2.852 178.178 175.328 -0.003 0.000 1.033 117 H CA 1.181 57.265 56.048 0.059 0.000 1.331 117 H CB 0.223 30.070 29.762 0.141 0.000 1.414 117 H HN 0.639 nan 8.280 nan 0.000 0.545 118 S N 0.833 116.619 115.700 0.144 0.000 2.447 118 S HA -0.042 4.407 4.470 -0.035 0.000 0.233 118 S C 2.284 176.886 174.600 0.004 0.000 1.006 118 S CA 0.528 58.780 58.200 0.086 0.000 0.957 118 S CB -0.058 63.175 63.200 0.054 0.000 0.773 118 S HN 0.393 nan 8.310 nan 0.000 0.507 119 A N 1.360 124.174 122.820 -0.010 0.000 2.019 119 A HA 0.188 4.487 4.320 -0.035 0.000 0.219 119 A C 2.149 179.702 177.584 -0.051 0.000 1.164 119 A CA 1.374 53.389 52.037 -0.036 0.000 0.644 119 A CB -0.487 18.496 19.000 -0.029 0.000 0.805 119 A HN 0.596 nan 8.150 nan 0.000 0.449 120 L N -2.294 118.886 121.223 -0.071 0.000 2.467 120 L HA 0.275 4.594 4.340 -0.035 0.000 0.213 120 L C 0.047 176.822 176.870 -0.158 0.000 1.053 120 L CA 0.060 54.832 54.840 -0.113 0.000 0.847 120 L CB 0.143 42.110 42.059 -0.153 0.000 1.075 120 L HN 0.125 nan 8.230 nan 0.000 0.479 121 L N 2.047 123.136 121.223 -0.224 0.000 2.407 121 L HA 0.297 4.616 4.340 -0.035 0.000 0.261 121 L C -0.272 176.604 176.870 0.010 0.000 1.108 121 L CA 0.143 54.698 54.840 -0.475 0.000 0.995 121 L CB 0.071 41.557 42.059 -0.955 0.000 1.349 121 L HN 0.119 nan 8.230 nan 0.000 0.423 122 K N 0.394 120.866 120.400 0.119 0.000 2.548 122 K HA 0.987 5.286 4.320 -0.035 0.000 0.282 122 K C -0.621 175.735 176.600 -0.407 0.000 1.006 122 K CA -1.063 55.208 56.287 -0.026 0.000 0.892 122 K CB 2.208 34.689 32.500 -0.031 0.000 1.499 122 K HN 0.167 nan 8.250 nan 0.000 0.433 123 G N -0.109 108.050 108.800 -1.068 0.000 2.488 123 G HA2 0.466 4.405 3.960 -0.035 0.000 0.301 123 G HA3 0.466 4.405 3.960 -0.035 0.000 0.301 123 G C -1.344 173.188 174.900 -0.613 0.000 1.339 123 G CA -0.392 44.211 45.100 -0.829 0.000 0.803 123 G HN 0.858 nan 8.290 nan 0.000 0.482 124 T N -1.864 112.646 114.554 -0.074 0.000 2.943 124 T HA 0.754 5.083 4.350 -0.035 0.000 0.284 124 T C -0.420 174.486 174.700 0.343 0.000 1.015 124 T CA -0.655 61.508 62.100 0.104 0.000 1.042 124 T CB 1.900 70.823 68.868 0.092 0.000 1.055 124 T HN 1.088 nan 8.240 nan 0.000 0.500 125 L N 1.212 122.625 121.223 0.316 0.000 2.436 125 L HA 0.682 5.001 4.340 -0.035 0.000 0.268 125 L C -1.155 175.868 176.870 0.256 0.000 0.974 125 L CA -0.333 54.691 54.840 0.307 0.000 0.826 125 L CB 2.203 44.461 42.059 0.330 0.000 1.291 125 L HN 0.936 nan 8.230 nan 0.000 0.406 126 T N 4.946 119.594 114.554 0.157 0.000 2.861 126 T HA 0.427 4.756 4.350 -0.035 0.000 0.287 126 T C -0.934 173.809 174.700 0.072 0.000 1.003 126 T CA -0.398 61.791 62.100 0.149 0.000 0.977 126 T CB 1.810 70.739 68.868 0.102 0.000 0.996 126 T HN 0.462 nan 8.240 nan 0.000 0.448 127 L N 3.761 125.044 121.223 0.100 0.000 2.260 127 L HA 0.536 4.855 4.340 -0.035 0.000 0.289 127 L C -0.125 176.771 176.870 0.043 0.000 1.057 127 L CA 0.349 55.211 54.840 0.037 0.000 0.811 127 L CB -0.123 41.973 42.059 0.061 0.000 1.184 127 L HN 0.516 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.411 120.400 0.018 0.000 2.780 128 K HA 0.000 4.299 4.320 -0.035 0.000 0.191 128 K CA 0.000 56.301 56.287 0.024 0.000 0.838 128 K CB 0.000 32.514 32.500 0.024 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543