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 1zps_1_A DATA FIRST_RESID 8 DATA SEQUENCE VNILLNFRHN INGEDLIIAV AQDHETGEVL MVAYMNREAL RRTLETGTAH DATA SEQUENCE YWSTSRGKLW LKGESSGHVQ RVKDVLVDCD GDAVVLKVEQ EGGACHTGYR DATA SEQUENCE SCFYRSIDGD ELKVREDAVK VFDP 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.140 176.094 0.077 0.000 1.182 8 V CA 0.000 62.326 62.300 0.044 0.000 1.235 8 V CB 0.000 31.846 31.823 0.037 0.000 1.184 9 N N 2.319 121.081 118.700 0.104 0.000 2.192 9 N HA -0.194 4.560 4.740 0.023 0.000 0.188 9 N C 1.681 177.310 175.510 0.198 0.000 1.013 9 N CA 2.147 55.319 53.050 0.202 0.000 0.863 9 N CB -0.415 38.150 38.487 0.130 0.000 0.990 9 N HN 0.688 nan 8.380 nan 0.000 0.430 10 I N -0.268 120.366 120.570 0.106 0.000 2.567 10 I HA -0.113 4.071 4.170 0.023 0.000 0.257 10 I C 1.222 177.384 176.117 0.075 0.000 1.184 10 I CA 1.058 62.407 61.300 0.082 0.000 1.451 10 I CB 0.057 38.085 38.000 0.046 0.000 1.089 10 I HN 0.188 nan 8.210 nan 0.000 0.441 11 L N 0.563 121.825 121.223 0.065 0.000 2.509 11 L HA 0.140 4.494 4.340 0.023 0.000 0.222 11 L C 0.710 177.592 176.870 0.020 0.000 1.123 11 L CA 0.039 54.901 54.840 0.037 0.000 0.856 11 L CB -0.196 41.878 42.059 0.025 0.000 0.985 11 L HN 0.153 nan 8.230 nan 0.000 0.456 12 L N -0.320 120.920 121.223 0.030 0.000 2.358 12 L HA 0.286 4.640 4.340 0.023 0.000 0.268 12 L C -0.255 176.571 176.870 -0.074 0.000 1.032 12 L CA -0.373 54.416 54.840 -0.086 0.000 0.805 12 L CB 1.380 43.291 42.059 -0.247 0.000 1.253 12 L HN 0.079 nan 8.230 nan 0.000 0.452 13 N N 1.460 120.058 118.700 -0.170 0.000 2.706 13 N HA 0.332 5.086 4.740 0.023 0.000 0.240 13 N C -1.376 174.072 175.510 -0.103 0.000 1.039 13 N CA -0.413 52.602 53.050 -0.057 0.000 0.888 13 N CB 0.718 39.196 38.487 -0.015 0.000 1.128 13 N HN 0.276 nan 8.380 nan 0.000 0.512 14 F N 2.307 122.293 119.950 0.061 0.000 2.471 14 F HA 0.239 4.767 4.527 0.002 0.000 0.365 14 F C 1.787 177.631 175.800 0.073 0.000 1.095 14 F CA -0.211 57.837 58.000 0.079 0.000 1.174 14 F CB 0.598 39.611 39.000 0.022 0.000 1.105 14 F HN 0.436 nan 8.300 nan 0.000 0.535 15 R N 0.448 121.098 120.500 0.250 0.000 2.471 15 R HA 0.118 4.472 4.340 0.023 0.000 0.326 15 R C -0.765 175.564 176.300 0.049 0.000 0.875 15 R CA -0.453 55.713 56.100 0.110 0.000 1.102 15 R CB -0.337 29.976 30.300 0.022 0.000 1.749 15 R HN 0.460 nan 8.270 nan 0.000 0.487 16 H N 2.607 121.712 119.070 0.057 0.000 3.198 16 H HA 0.243 4.816 4.556 0.029 0.000 0.255 16 H C -0.498 174.787 175.328 -0.071 0.000 1.729 16 H CA -0.218 55.849 56.048 0.031 0.000 1.495 16 H CB -0.196 29.644 29.762 0.130 0.000 1.807 16 H HN 0.113 nan 8.280 nan 0.000 0.554 17 N N 3.494 122.203 118.700 0.015 0.000 2.431 17 N HA 0.119 4.873 4.740 0.023 0.000 0.265 17 N C -0.258 175.230 175.510 -0.037 0.000 1.184 17 N CA 0.360 53.398 53.050 -0.019 0.000 0.943 17 N CB 1.199 39.679 38.487 -0.012 0.000 1.080 17 N HN 0.498 nan 8.380 nan 0.000 0.477 18 I N 2.083 122.617 120.570 -0.059 0.000 2.529 18 I HA 0.128 4.312 4.170 0.023 0.000 0.284 18 I C -0.090 176.041 176.117 0.023 0.000 1.088 18 I CA -0.559 60.721 61.300 -0.033 0.000 1.062 18 I CB 1.184 39.124 38.000 -0.101 0.000 1.218 18 I HN 0.376 nan 8.210 nan 0.000 0.442 19 N N 4.143 122.865 118.700 0.036 0.000 2.829 19 N HA -0.154 4.600 4.740 0.023 0.000 0.250 19 N C 0.599 176.140 175.510 0.052 0.000 1.090 19 N CA 1.271 54.357 53.050 0.060 0.000 0.781 19 N CB -0.833 37.717 38.487 0.106 0.000 1.124 19 N HN 1.174 nan 8.380 nan 0.000 0.559 20 G N 0.362 109.173 108.800 0.018 0.000 2.417 20 G HA2 -0.134 3.840 3.960 0.023 0.000 0.291 20 G HA3 -0.134 3.840 3.960 0.023 0.000 0.291 20 G C -0.526 174.353 174.900 -0.036 0.000 1.094 20 G CA 0.657 45.755 45.100 -0.003 0.000 1.146 20 G HN 0.624 nan 8.290 nan 0.000 0.519 21 E N 0.701 120.857 120.200 -0.073 0.000 2.428 21 E HA 0.304 4.668 4.350 0.023 0.000 0.307 21 E C -0.509 175.991 176.600 -0.167 0.000 0.902 21 E CA -0.722 55.566 56.400 -0.187 0.000 0.799 21 E CB 0.673 30.201 29.700 -0.287 0.000 1.351 21 E HN 0.201 nan 8.360 nan 0.000 0.392 22 D N 4.626 124.944 120.400 -0.136 0.000 2.487 22 D HA 0.165 4.819 4.640 0.023 0.000 0.243 22 D C 0.053 176.394 176.300 0.068 0.000 1.154 22 D CA 0.805 54.800 54.000 -0.008 0.000 0.876 22 D CB 0.619 41.422 40.800 0.005 0.000 1.161 22 D HN 0.344 nan 8.370 nan 0.000 0.478 23 L N 1.758 123.116 121.223 0.224 0.000 2.409 23 L HA 0.585 4.939 4.340 0.023 0.000 0.255 23 L C -0.034 177.027 176.870 0.319 0.000 1.027 23 L CA -1.131 53.901 54.840 0.320 0.000 0.834 23 L CB 1.943 44.057 42.059 0.092 0.000 1.426 23 L HN 0.295 nan 8.230 nan 0.000 0.411 24 I N -1.434 119.250 120.570 0.190 0.000 2.892 24 I HA 0.602 4.786 4.170 0.023 0.000 0.306 24 I C -0.988 175.078 176.117 -0.085 0.000 1.078 24 I CA -0.859 60.352 61.300 -0.148 0.000 1.032 24 I CB 2.310 40.134 38.000 -0.293 0.000 1.229 24 I HN 0.377 nan 8.210 nan 0.000 0.435 25 I N 3.514 123.896 120.570 -0.313 0.000 2.365 25 I HA 0.572 4.756 4.170 0.023 0.000 0.291 25 I C 0.261 176.333 176.117 -0.075 0.000 1.004 25 I CA -0.392 60.781 61.300 -0.212 0.000 1.311 25 I CB 1.651 39.488 38.000 -0.272 0.000 1.401 25 I HN 0.782 nan 8.210 nan 0.000 0.491 26 A N 6.655 129.475 122.820 -0.000 0.000 2.318 26 A HA 0.714 5.048 4.320 0.023 0.000 0.317 26 A C -0.749 176.873 177.584 0.063 0.000 1.159 26 A CA -0.481 51.609 52.037 0.089 0.000 0.799 26 A CB 1.245 20.409 19.000 0.274 0.000 1.194 26 A HN 0.446 nan 8.150 nan 0.000 0.479 27 V N 2.392 122.339 119.914 0.055 0.000 2.334 27 V HA 0.563 4.697 4.120 0.023 0.000 0.281 27 V C 0.612 176.753 176.094 0.078 0.000 1.016 27 V CA -0.393 61.934 62.300 0.044 0.000 0.832 27 V CB 1.108 32.933 31.823 0.003 0.000 0.999 27 V HN 1.093 nan 8.190 nan 0.000 0.439 28 A N 4.980 127.863 122.820 0.105 0.000 2.302 28 A HA 0.604 4.938 4.320 0.023 0.000 0.295 28 A C -0.126 177.512 177.584 0.090 0.000 1.235 28 A CA -0.231 51.880 52.037 0.122 0.000 0.876 28 A CB 0.420 19.516 19.000 0.159 0.000 1.133 28 A HN 0.833 nan 8.150 nan 0.000 0.533 29 Q N 2.509 122.353 119.800 0.072 0.000 2.340 29 Q HA 0.198 4.552 4.340 0.023 0.000 0.268 29 Q C -1.108 174.932 176.000 0.067 0.000 1.031 29 Q CA -0.764 55.071 55.803 0.053 0.000 0.804 29 Q CB 1.501 30.252 28.738 0.022 0.000 1.286 29 Q HN 0.787 nan 8.270 nan 0.000 0.448 30 D N 2.424 122.864 120.400 0.066 0.000 2.451 30 D HA -0.125 4.529 4.640 0.023 0.000 0.254 30 D C 0.789 177.142 176.300 0.088 0.000 1.204 30 D CA 0.570 54.618 54.000 0.081 0.000 0.896 30 D CB 0.731 41.571 40.800 0.067 0.000 1.136 30 D HN 0.751 nan 8.370 nan 0.000 0.499 31 H N 4.169 123.250 119.070 0.018 0.000 2.489 31 H HA -0.108 4.458 4.556 0.017 0.000 0.295 31 H C 0.676 176.010 175.328 0.010 0.000 1.082 31 H CA 1.609 57.664 56.048 0.012 0.000 1.295 31 H CB 0.700 30.468 29.762 0.010 0.000 1.380 31 H HN 0.615 nan 8.280 nan 0.000 0.548 32 E N -0.759 119.527 120.200 0.143 0.000 2.175 32 E HA -0.029 4.335 4.350 0.023 0.000 0.195 32 E C 2.153 178.765 176.600 0.020 0.000 0.934 32 E CA 1.034 57.488 56.400 0.089 0.000 0.870 32 E CB 0.166 29.941 29.700 0.123 0.000 0.838 32 E HN 0.485 nan 8.360 nan 0.000 0.474 33 T N -2.577 111.994 114.554 0.028 0.000 3.057 33 T HA 0.225 4.589 4.350 0.023 0.000 0.254 33 T C 1.673 176.373 174.700 0.000 0.000 1.094 33 T CA 0.624 62.734 62.100 0.015 0.000 1.088 33 T CB 0.553 69.438 68.868 0.028 0.000 0.934 33 T HN 0.311 nan 8.240 nan 0.000 0.497 34 G N 1.415 110.212 108.800 -0.005 0.000 2.179 34 G HA2 -0.291 3.683 3.960 0.023 0.000 0.260 34 G HA3 -0.291 3.683 3.960 0.023 0.000 0.260 34 G C -0.128 174.768 174.900 -0.007 0.000 0.977 34 G CA 0.307 45.396 45.100 -0.018 0.000 0.641 34 G HN 0.911 nan 8.290 nan 0.000 0.533 35 E N 0.590 120.797 120.200 0.013 0.000 2.376 35 E HA 0.385 4.749 4.350 0.023 0.000 0.266 35 E C 0.510 177.127 176.600 0.029 0.000 1.009 35 E CA -0.511 55.901 56.400 0.021 0.000 0.902 35 E CB 0.697 30.425 29.700 0.048 0.000 0.972 35 E HN 0.148 nan 8.360 nan 0.000 0.439 36 V N 7.150 127.063 119.914 -0.000 0.000 2.470 36 V HA -0.025 4.109 4.120 0.023 0.000 0.276 36 V C 1.222 177.398 176.094 0.137 0.000 1.040 36 V CA 0.220 62.522 62.300 0.003 0.000 1.008 36 V CB 0.735 32.458 31.823 -0.167 0.000 0.990 36 V HN 0.778 nan 8.190 nan 0.000 0.477 37 L N 4.984 126.306 121.223 0.164 0.000 2.249 37 L HA 0.299 4.653 4.340 0.023 0.000 0.207 37 L C 0.641 177.662 176.870 0.252 0.000 1.090 37 L CA 0.875 55.836 54.840 0.202 0.000 0.802 37 L CB -0.064 42.077 42.059 0.137 0.000 0.947 37 L HN 0.783 nan 8.230 nan 0.000 0.453 38 M N -1.445 118.312 119.600 0.261 0.000 3.015 38 M HA 0.520 5.014 4.480 0.023 0.000 0.272 38 M C -1.689 174.717 176.300 0.176 0.000 1.085 38 M CA -1.036 54.391 55.300 0.210 0.000 0.795 38 M CB 2.188 34.796 32.600 0.014 0.000 1.632 38 M HN -0.273 nan 8.290 nan 0.000 0.535 39 V N -1.197 118.775 119.914 0.097 0.000 2.789 39 V HA 1.101 5.235 4.120 0.023 0.000 0.311 39 V C -0.705 175.297 176.094 -0.153 0.000 1.073 39 V CA 0.158 62.458 62.300 -0.000 0.000 0.921 39 V CB 0.940 32.808 31.823 0.074 0.000 1.009 39 V HN 1.661 nan 8.190 nan 0.000 0.426 40 A N 2.558 125.243 122.820 -0.224 0.000 2.601 40 A HA 0.848 5.182 4.320 0.023 0.000 0.291 40 A C -1.822 175.714 177.584 -0.080 0.000 1.075 40 A CA -0.693 51.213 52.037 -0.219 0.000 0.671 40 A CB 1.143 19.884 19.000 -0.431 0.000 1.277 40 A HN 0.924 nan 8.150 nan 0.000 0.417 41 Y N -0.054 120.367 120.300 0.201 0.000 2.374 41 Y HA 0.742 5.302 4.550 0.016 0.000 0.322 41 Y C 0.733 176.881 175.900 0.413 0.000 1.275 41 Y CA -0.179 58.077 58.100 0.260 0.000 1.307 41 Y CB 1.252 39.885 38.460 0.290 0.000 1.282 41 Y HN 0.570 nan 8.280 nan 0.000 0.509 42 M N 2.788 122.718 119.600 0.551 0.000 2.386 42 M HA 0.281 4.775 4.480 0.023 0.000 0.293 42 M C -0.984 175.565 176.300 0.415 0.000 1.120 42 M CA -0.944 54.645 55.300 0.482 0.000 0.909 42 M CB 2.073 34.897 32.600 0.373 0.000 1.661 42 M HN 0.754 nan 8.290 nan 0.000 0.452 43 N N 2.198 121.048 118.700 0.249 0.000 2.530 43 N HA 0.461 5.215 4.740 0.023 0.000 0.283 43 N C 0.271 175.682 175.510 -0.164 0.000 1.238 43 N CA -0.575 52.426 53.050 -0.083 0.000 0.971 43 N CB 0.907 39.083 38.487 -0.518 0.000 1.195 43 N HN 0.614 nan 8.380 nan 0.000 0.583 44 R N -0.457 119.650 120.500 -0.656 0.000 2.096 44 R HA -0.202 4.152 4.340 0.023 0.000 0.240 44 R C 1.582 177.748 176.300 -0.224 0.000 1.139 44 R CA 2.027 57.716 56.100 -0.685 0.000 0.952 44 R CB -0.322 29.556 30.300 -0.705 0.000 0.854 44 R HN 0.683 nan 8.270 nan 0.000 0.436 45 E N 0.730 120.834 120.200 -0.160 0.000 2.051 45 E HA -0.136 4.228 4.350 0.023 0.000 0.192 45 E C 1.856 178.463 176.600 0.013 0.000 0.991 45 E CA 1.593 57.962 56.400 -0.052 0.000 0.799 45 E CB -0.219 29.478 29.700 -0.005 0.000 0.748 45 E HN 0.328 nan 8.360 nan 0.000 0.449 46 A N 0.469 123.351 122.820 0.102 0.000 1.892 46 A HA -0.188 4.146 4.320 0.023 0.000 0.218 46 A C 2.243 179.874 177.584 0.079 0.000 1.188 46 A CA 1.780 53.916 52.037 0.166 0.000 0.631 46 A CB -0.872 18.308 19.000 0.300 0.000 0.822 46 A HN 0.396 nan 8.150 nan 0.000 0.447 47 L N -0.593 120.693 121.223 0.106 0.000 2.072 47 L HA -0.023 4.331 4.340 0.023 0.000 0.205 47 L C 2.417 179.301 176.870 0.024 0.000 1.079 47 L CA 2.218 57.115 54.840 0.096 0.000 0.752 47 L CB -0.588 41.606 42.059 0.225 0.000 0.906 47 L HN 0.433 nan 8.230 nan 0.000 0.436 48 R N -0.550 119.953 120.500 0.005 0.000 2.096 48 R HA -0.176 4.178 4.340 0.023 0.000 0.240 48 R C 2.425 178.671 176.300 -0.091 0.000 1.139 48 R CA 1.952 58.032 56.100 -0.034 0.000 0.952 48 R CB -0.173 30.099 30.300 -0.048 0.000 0.854 48 R HN 0.368 nan 8.270 nan 0.000 0.436 49 R N -0.939 119.464 120.500 -0.163 0.000 2.115 49 R HA -0.046 4.308 4.340 0.023 0.000 0.230 49 R C 2.192 178.275 176.300 -0.361 0.000 1.111 49 R CA 1.640 57.534 56.100 -0.343 0.000 0.976 49 R CB -0.258 29.668 30.300 -0.623 0.000 0.870 49 R HN 0.281 nan 8.270 nan 0.000 0.445 50 T N 1.826 116.253 114.554 -0.211 0.000 2.746 50 T HA -0.064 4.300 4.350 0.023 0.000 0.267 50 T C 1.901 176.564 174.700 -0.061 0.000 1.039 50 T CA 1.037 63.086 62.100 -0.085 0.000 1.142 50 T CB -0.094 68.741 68.868 -0.056 0.000 0.866 50 T HN 0.138 nan 8.240 nan 0.000 0.444 51 L N 0.488 121.680 121.223 -0.052 0.000 2.156 51 L HA -0.027 4.327 4.340 0.023 0.000 0.208 51 L C 2.629 179.475 176.870 -0.039 0.000 1.095 51 L CA 1.225 56.046 54.840 -0.031 0.000 0.770 51 L CB -0.507 41.543 42.059 -0.014 0.000 0.914 51 L HN 0.329 nan 8.230 nan 0.000 0.439 52 E N -0.308 119.854 120.200 -0.063 0.000 2.072 52 E HA -0.156 4.208 4.350 0.023 0.000 0.190 52 E C 2.143 178.712 176.600 -0.051 0.000 0.982 52 E CA 1.786 58.151 56.400 -0.059 0.000 0.803 52 E CB -0.011 29.643 29.700 -0.077 0.000 0.755 52 E HN 0.539 nan 8.360 nan 0.000 0.453 53 T N -3.315 111.200 114.554 -0.065 0.000 3.044 53 T HA 0.207 4.571 4.350 0.023 0.000 0.255 53 T C 1.642 176.338 174.700 -0.005 0.000 1.073 53 T CA 0.553 62.637 62.100 -0.026 0.000 1.125 53 T CB 0.548 69.418 68.868 0.003 0.000 0.908 53 T HN 0.288 nan 8.240 nan 0.000 0.480 54 G N 1.648 110.441 108.800 -0.011 0.000 2.143 54 G HA2 -0.200 3.774 3.960 0.023 0.000 0.249 54 G HA3 -0.200 3.774 3.960 0.023 0.000 0.249 54 G C 0.209 175.108 174.900 -0.001 0.000 0.981 54 G CA 0.439 45.533 45.100 -0.009 0.000 0.665 54 G HN 1.289 nan 8.290 nan 0.000 0.528 55 T N -2.078 112.492 114.554 0.028 0.000 2.841 55 T HA 0.815 5.179 4.350 0.023 0.000 0.283 55 T C 0.221 174.936 174.700 0.026 0.000 1.000 55 T CA 0.370 62.481 62.100 0.018 0.000 0.977 55 T CB 2.134 71.019 68.868 0.029 0.000 0.979 55 T HN 1.768 nan 8.240 nan 0.000 0.446 56 A N 2.788 125.534 122.820 -0.123 0.000 2.515 56 A HA 0.395 4.729 4.320 0.023 0.000 0.263 56 A C -0.290 176.972 177.584 -0.537 0.000 1.096 56 A CA 0.113 51.949 52.037 -0.335 0.000 0.769 56 A CB -0.770 18.004 19.000 -0.377 0.000 1.040 56 A HN 0.929 nan 8.150 nan 0.000 0.505 57 H N 0.838 119.546 119.070 -0.603 0.000 2.495 57 H HA 0.631 5.200 4.556 0.021 0.000 0.348 57 H C -1.078 173.928 175.328 -0.537 0.000 1.113 57 H CA 0.057 55.838 56.048 -0.444 0.000 1.195 57 H CB 1.045 30.707 29.762 -0.165 0.000 1.521 57 H HN 0.658 nan 8.280 nan 0.000 0.509 58 Y N -0.009 120.325 120.300 0.057 0.000 2.662 58 Y HA 0.267 4.837 4.550 0.033 0.000 0.335 58 Y C -0.656 175.512 175.900 0.446 0.000 1.066 58 Y CA -1.176 57.060 58.100 0.227 0.000 1.116 58 Y CB 1.668 40.215 38.460 0.144 0.000 1.308 58 Y HN 0.573 nan 8.280 nan 0.000 0.502 59 W N 1.752 123.357 121.300 0.509 0.000 2.411 59 W HA 0.476 5.147 4.660 0.018 0.000 0.317 59 W C -0.969 175.775 176.519 0.375 0.000 1.030 59 W CA -0.894 56.678 57.345 0.377 0.000 1.239 59 W CB 2.026 31.649 29.460 0.271 0.000 1.304 59 W HN 0.424 nan 8.180 nan 0.000 0.437 60 S N 3.491 118.991 115.700 -0.335 0.000 2.448 60 S HA 0.071 4.555 4.470 0.023 0.000 0.279 60 S C 1.527 175.861 174.600 -0.444 0.000 1.195 60 S CA 0.456 58.479 58.200 -0.295 0.000 1.051 60 S CB 0.936 63.911 63.200 -0.375 0.000 0.948 60 S HN 0.560 nan 8.310 nan 0.000 0.493 61 T N 2.225 116.756 114.554 -0.038 0.000 2.867 61 T HA -0.123 4.241 4.350 0.023 0.000 0.268 61 T C 1.966 176.665 174.700 -0.001 0.000 1.057 61 T CA 1.406 63.562 62.100 0.095 0.000 1.136 61 T CB -0.585 68.394 68.868 0.186 0.000 0.874 61 T HN 0.674 nan 8.240 nan 0.000 0.466 62 S N 1.922 117.585 115.700 -0.062 0.000 2.362 62 S HA 0.042 4.526 4.470 0.023 0.000 0.221 62 S C 2.252 176.780 174.600 -0.120 0.000 1.032 62 S CA 0.116 58.273 58.200 -0.072 0.000 0.973 62 S CB -0.421 62.731 63.200 -0.080 0.000 0.849 62 S HN 0.521 nan 8.310 nan 0.000 0.465 63 R N 1.141 121.516 120.500 -0.208 0.000 2.193 63 R HA 0.210 4.564 4.340 0.023 0.000 0.213 63 R C 1.503 177.653 176.300 -0.250 0.000 1.055 63 R CA 0.475 56.439 56.100 -0.226 0.000 0.995 63 R CB -0.639 29.489 30.300 -0.286 0.000 0.893 63 R HN 0.619 nan 8.270 nan 0.000 0.459 64 G N 1.829 110.416 108.800 -0.356 0.000 2.246 64 G HA2 -0.311 3.663 3.960 0.023 0.000 0.273 64 G HA3 -0.311 3.663 3.960 0.023 0.000 0.273 64 G C -0.366 174.160 174.900 -0.623 0.000 1.055 64 G CA 0.663 45.573 45.100 -0.315 0.000 0.851 64 G HN 0.299 nan 8.290 nan 0.000 0.500 65 K N -1.568 118.175 120.400 -1.095 0.000 2.555 65 K HA 0.598 4.932 4.320 0.023 0.000 0.279 65 K C -0.333 175.861 176.600 -0.676 0.000 0.986 65 K CA -1.256 54.570 56.287 -0.767 0.000 0.880 65 K CB 1.750 34.098 32.500 -0.254 0.000 1.474 65 K HN 0.146 nan 8.250 nan 0.000 0.433 66 L N 1.209 122.398 121.223 -0.057 0.000 2.483 66 L HA 0.239 4.593 4.340 0.023 0.000 0.275 66 L C -1.147 175.876 176.870 0.254 0.000 1.220 66 L CA 0.836 55.828 54.840 0.254 0.000 0.833 66 L CB 0.244 42.504 42.059 0.334 0.000 1.102 66 L HN 0.691 nan 8.230 nan 0.000 0.490 67 W N 6.382 127.735 121.300 0.089 0.000 3.036 67 W HA 0.408 5.089 4.660 0.034 0.000 0.337 67 W C -2.136 174.368 176.519 -0.025 0.000 1.055 67 W CA -1.403 55.961 57.345 0.031 0.000 1.248 67 W CB 0.905 30.384 29.460 0.033 0.000 1.335 67 W HN 0.478 nan 8.180 nan 0.000 0.446 68 L N 6.670 127.758 121.223 -0.225 0.000 2.295 68 L HA 0.416 4.770 4.340 0.023 0.000 0.288 68 L C 0.311 176.815 176.870 -0.610 0.000 1.079 68 L CA -0.379 54.074 54.840 -0.645 0.000 0.830 68 L CB 0.341 42.086 42.059 -0.524 0.000 1.200 68 L HN 0.379 nan 8.230 nan 0.000 0.438 69 K N 4.699 124.623 120.400 -0.794 0.000 2.437 69 K HA 0.378 4.712 4.320 0.023 0.000 0.277 69 K C 1.096 177.573 176.600 -0.206 0.000 1.073 69 K CA 1.271 57.214 56.287 -0.574 0.000 1.105 69 K CB -0.232 32.051 32.500 -0.362 0.000 0.881 69 K HN 0.928 nan 8.250 nan 0.000 0.475 70 G N 3.181 111.961 108.800 -0.034 0.000 2.157 70 G HA2 -0.335 3.639 3.960 0.023 0.000 0.248 70 G HA3 -0.335 3.639 3.960 0.023 0.000 0.248 70 G C 0.686 175.566 174.900 -0.033 0.000 0.979 70 G CA 0.580 45.672 45.100 -0.014 0.000 0.650 70 G HN 0.794 nan 8.290 nan 0.000 0.529 71 E N -0.036 120.157 120.200 -0.011 0.000 2.267 71 E HA -0.022 4.342 4.350 0.023 0.000 0.197 71 E C 1.942 178.544 176.600 0.003 0.000 0.998 71 E CA 1.694 58.091 56.400 -0.005 0.000 0.830 71 E CB -0.187 29.533 29.700 0.033 0.000 0.751 71 E HN 0.448 nan 8.360 nan 0.000 0.491 72 S N 0.125 115.829 115.700 0.006 0.000 2.599 72 S HA -0.007 4.477 4.470 0.023 0.000 0.236 72 S C 1.891 176.429 174.600 -0.103 0.000 1.077 72 S CA 0.265 58.450 58.200 -0.026 0.000 0.906 72 S CB 0.648 63.852 63.200 0.005 0.000 0.804 72 S HN 0.428 nan 8.310 nan 0.000 0.497 73 S N 0.822 116.414 115.700 -0.181 0.000 2.503 73 S HA 0.384 4.868 4.470 0.023 0.000 0.217 73 S C 1.636 175.966 174.600 -0.450 0.000 0.999 73 S CA 0.740 58.681 58.200 -0.432 0.000 0.914 73 S CB 0.011 62.772 63.200 -0.732 0.000 0.782 73 S HN 0.825 nan 8.310 nan 0.000 0.520 74 G N 1.241 109.915 108.800 -0.210 0.000 2.179 74 G HA2 -0.257 3.717 3.960 0.023 0.000 0.260 74 G HA3 -0.257 3.717 3.960 0.023 0.000 0.260 74 G C -0.013 174.920 174.900 0.055 0.000 0.977 74 G CA 0.309 45.364 45.100 -0.074 0.000 0.641 74 G HN 0.752 nan 8.290 nan 0.000 0.533 75 H N 0.761 119.785 119.070 -0.077 0.000 2.768 75 H HA 0.404 4.973 4.556 0.022 0.000 0.219 75 H C 1.187 176.492 175.328 -0.039 0.000 1.898 75 H CA -0.356 55.657 56.048 -0.060 0.000 1.313 75 H CB 0.039 29.764 29.762 -0.062 0.000 1.701 75 H HN 0.528 nan 8.280 nan 0.000 0.534 76 V N 0.088 120.037 119.914 0.060 0.000 3.133 76 V HA 0.134 4.268 4.120 0.023 0.000 0.305 76 V C 0.116 176.211 176.094 0.000 0.000 1.084 76 V CA -0.739 61.557 62.300 -0.007 0.000 1.089 76 V CB 1.442 33.248 31.823 -0.029 0.000 1.073 76 V HN 0.532 nan 8.190 nan 0.000 0.477 77 Q N 2.051 121.834 119.800 -0.027 0.000 2.381 77 Q HA 0.476 4.830 4.340 0.023 0.000 0.263 77 Q C -0.865 175.122 176.000 -0.022 0.000 1.030 77 Q CA -0.435 55.364 55.803 -0.008 0.000 0.772 77 Q CB 1.964 30.710 28.738 0.013 0.000 1.232 77 Q HN 0.711 nan 8.270 nan 0.000 0.476 78 R N 1.401 121.893 120.500 -0.014 0.000 2.267 78 R HA 0.241 4.595 4.340 0.023 0.000 0.319 78 R C -0.352 175.938 176.300 -0.017 0.000 1.067 78 R CA -0.369 55.719 56.100 -0.020 0.000 0.936 78 R CB 0.678 30.962 30.300 -0.026 0.000 1.006 78 R HN 0.297 nan 8.270 nan 0.000 0.452 79 V N 4.852 124.757 119.914 -0.016 0.000 2.508 79 V HA 0.025 4.159 4.120 0.023 0.000 0.281 79 V C 0.993 177.081 176.094 -0.009 0.000 1.041 79 V CA 0.117 62.414 62.300 -0.004 0.000 1.016 79 V CB 1.171 32.990 31.823 -0.007 0.000 0.984 79 V HN 0.728 nan 8.190 nan 0.000 0.478 80 K N 2.129 122.533 120.400 0.006 0.000 2.350 80 K HA 0.299 4.633 4.320 0.023 0.000 0.196 80 K C 0.063 176.693 176.600 0.049 0.000 1.084 80 K CA 0.323 56.607 56.287 -0.006 0.000 0.967 80 K CB 0.448 32.900 32.500 -0.081 0.000 0.950 80 K HN 0.785 nan 8.250 nan 0.000 0.512 81 D N -1.024 119.420 120.400 0.073 0.000 2.654 81 D HA 0.272 4.926 4.640 0.023 0.000 0.231 81 D C -1.785 174.543 176.300 0.046 0.000 1.239 81 D CA -0.438 53.599 54.000 0.062 0.000 0.790 81 D CB 2.078 42.931 40.800 0.087 0.000 1.480 81 D HN -0.297 nan 8.370 nan 0.000 0.442 82 V N 2.848 122.780 119.914 0.030 0.000 2.443 82 V HA 0.464 4.598 4.120 0.023 0.000 0.293 82 V C -0.226 175.877 176.094 0.015 0.000 1.021 82 V CA -0.683 61.631 62.300 0.023 0.000 0.848 82 V CB 1.278 33.111 31.823 0.017 0.000 0.998 82 V HN 0.455 nan 8.190 nan 0.000 0.424 83 L N 4.896 126.126 121.223 0.011 0.000 2.343 83 L HA 0.734 5.088 4.340 0.023 0.000 0.275 83 L C -0.497 176.371 176.870 -0.004 0.000 1.056 83 L CA -0.854 53.988 54.840 0.003 0.000 0.804 83 L CB 1.894 43.953 42.059 -0.000 0.000 1.203 83 L HN 0.329 nan 8.230 nan 0.000 0.440 84 V N 0.600 120.509 119.914 -0.008 0.000 2.628 84 V HA 0.250 4.384 4.120 0.023 0.000 0.306 84 V C -0.215 175.870 176.094 -0.016 0.000 1.045 84 V CA -0.743 61.547 62.300 -0.017 0.000 0.905 84 V CB 2.036 33.847 31.823 -0.020 0.000 0.997 84 V HN 0.669 nan 8.190 nan 0.000 0.436 85 D N 1.854 122.242 120.400 -0.019 0.000 2.368 85 D HA 0.015 4.669 4.640 0.023 0.000 0.240 85 D C 1.378 177.673 176.300 -0.009 0.000 1.169 85 D CA 0.042 54.036 54.000 -0.010 0.000 0.906 85 D CB 1.325 42.123 40.800 -0.003 0.000 1.187 85 D HN 0.798 nan 8.370 nan 0.000 0.435 86 C N 1.123 120.421 119.300 -0.004 0.000 2.411 86 C HA -0.093 4.381 4.460 0.023 0.000 0.279 86 C C 1.338 176.326 174.990 -0.003 0.000 1.288 86 C CA 0.881 59.897 59.018 -0.003 0.000 1.764 86 C CB -0.731 27.008 27.740 -0.002 0.000 1.974 86 C HN 0.672 nan 8.230 nan 0.000 0.498 87 D N -0.206 120.193 120.400 -0.001 0.000 2.402 87 D HA 0.232 4.886 4.640 0.023 0.000 0.216 87 D C 1.557 177.852 176.300 -0.008 0.000 1.128 87 D CA 0.471 54.471 54.000 -0.000 0.000 0.833 87 D CB -0.625 40.178 40.800 0.006 0.000 0.971 87 D HN 0.785 nan 8.370 nan 0.000 0.503 88 G N 2.393 111.181 108.800 -0.020 0.000 2.187 88 G HA2 -0.326 3.648 3.960 0.023 0.000 0.261 88 G HA3 -0.326 3.648 3.960 0.023 0.000 0.261 88 G C 0.365 175.210 174.900 -0.092 0.000 1.000 88 G CA 0.703 45.772 45.100 -0.052 0.000 0.718 88 G HN 0.568 nan 8.290 nan 0.000 0.519 89 D N -0.696 119.689 120.400 -0.025 0.000 2.402 89 D HA 0.594 5.248 4.640 0.023 0.000 0.216 89 D C 0.697 176.994 176.300 -0.005 0.000 1.128 89 D CA 0.554 54.567 54.000 0.022 0.000 0.833 89 D CB 0.152 41.099 40.800 0.246 0.000 0.971 89 D HN 1.190 nan 8.370 nan 0.000 0.503 90 A N 0.005 122.796 122.820 -0.048 0.000 2.574 90 A HA 0.686 5.020 4.320 0.023 0.000 0.297 90 A C -0.948 176.606 177.584 -0.049 0.000 1.062 90 A CA -0.519 51.482 52.037 -0.060 0.000 0.686 90 A CB 1.890 20.881 19.000 -0.014 0.000 1.285 90 A HN 0.461 nan 8.150 nan 0.000 0.403 91 V N -1.077 118.816 119.914 -0.036 0.000 3.078 91 V HA 0.911 5.045 4.120 0.023 0.000 0.311 91 V C -0.950 175.148 176.094 0.007 0.000 1.138 91 V CA -0.848 61.444 62.300 -0.013 0.000 1.007 91 V CB 1.579 33.398 31.823 -0.007 0.000 1.045 91 V HN 0.888 nan 8.190 nan 0.000 0.432 92 V N 3.999 123.919 119.914 0.011 0.000 2.384 92 V HA 0.477 4.612 4.120 0.023 0.000 0.287 92 V C -0.201 175.913 176.094 0.034 0.000 1.020 92 V CA -0.407 61.905 62.300 0.020 0.000 0.850 92 V CB 1.399 33.225 31.823 0.005 0.000 0.987 92 V HN 0.781 nan 8.190 nan 0.000 0.436 93 L N 5.943 127.199 121.223 0.056 0.000 2.255 93 L HA 0.499 4.853 4.340 0.023 0.000 0.289 93 L C 0.245 177.156 176.870 0.068 0.000 1.046 93 L CA -0.648 54.228 54.840 0.061 0.000 0.816 93 L CB 0.904 43.008 42.059 0.076 0.000 1.197 93 L HN 0.431 nan 8.230 nan 0.000 0.427 94 K N 4.522 124.967 120.400 0.074 0.000 2.310 94 K HA 0.399 4.733 4.320 0.023 0.000 0.290 94 K C -0.279 176.394 176.600 0.123 0.000 1.077 94 K CA -0.121 56.233 56.287 0.111 0.000 0.922 94 K CB 1.650 34.241 32.500 0.152 0.000 1.057 94 K HN 0.486 nan 8.250 nan 0.000 0.479 95 V N -0.667 119.318 119.914 0.118 0.000 3.102 95 V HA 0.485 4.620 4.120 0.023 0.000 0.312 95 V C -0.547 175.591 176.094 0.073 0.000 1.135 95 V CA -1.109 61.238 62.300 0.078 0.000 1.022 95 V CB 2.265 34.124 31.823 0.060 0.000 1.056 95 V HN 0.716 nan 8.190 nan 0.000 0.436 96 E N 1.449 121.663 120.200 0.024 0.000 2.073 96 E HA 0.409 4.773 4.350 0.023 0.000 0.269 96 E C -0.818 175.792 176.600 0.017 0.000 0.917 96 E CA -0.635 55.772 56.400 0.012 0.000 0.757 96 E CB 1.523 31.204 29.700 -0.031 0.000 1.111 96 E HN 0.791 nan 8.360 nan 0.000 0.410 97 Q N 3.650 123.467 119.800 0.029 0.000 2.294 97 Q HA 0.117 4.471 4.340 0.023 0.000 0.257 97 Q C -0.955 175.046 176.000 0.001 0.000 0.955 97 Q CA -0.236 55.583 55.803 0.026 0.000 0.936 97 Q CB 1.159 29.924 28.738 0.045 0.000 1.188 97 Q HN 0.537 nan 8.270 nan 0.000 0.420 98 E N 3.425 123.621 120.200 -0.006 0.000 2.229 98 E HA 0.447 4.811 4.350 0.023 0.000 0.283 98 E C 0.395 176.903 176.600 -0.152 0.000 1.030 98 E CA 0.446 56.824 56.400 -0.038 0.000 0.836 98 E CB 0.308 30.009 29.700 0.002 0.000 1.068 98 E HN 0.884 nan 8.360 nan 0.000 0.401 99 G N 3.350 112.011 108.800 -0.232 0.000 2.574 99 G HA2 -0.264 3.710 3.960 0.023 0.000 0.301 99 G HA3 -0.264 3.710 3.960 0.023 0.000 0.301 99 G C 0.303 175.054 174.900 -0.248 0.000 1.166 99 G CA -0.260 44.548 45.100 -0.487 0.000 0.971 99 G HN 0.991 nan 8.290 nan 0.000 0.542 100 G N -1.736 106.916 108.800 -0.247 0.000 2.563 100 G HA2 0.773 4.747 3.960 0.023 0.000 0.302 100 G HA3 0.773 4.747 3.960 0.023 0.000 0.302 100 G C 0.457 175.499 174.900 0.236 0.000 1.301 100 G CA 0.950 46.141 45.100 0.153 0.000 0.965 100 G HN 1.762 nan 8.290 nan 0.000 0.480 101 A N -0.370 122.568 122.820 0.196 0.000 2.081 101 A HA 0.301 4.635 4.320 0.023 0.000 0.214 101 A C 1.177 178.872 177.584 0.185 0.000 1.158 101 A CA 0.639 52.782 52.037 0.177 0.000 0.724 101 A CB -0.424 18.653 19.000 0.128 0.000 0.826 101 A HN 0.809 nan 8.150 nan 0.000 0.463 102 C N 0.707 120.131 119.300 0.208 0.000 2.355 102 C HA 0.494 4.968 4.460 0.023 0.000 0.332 102 C C 1.652 176.819 174.990 0.296 0.000 1.255 102 C CA -0.435 58.675 59.018 0.153 0.000 1.792 102 C CB -0.021 27.805 27.740 0.142 0.000 2.300 102 C HN 0.764 nan 8.230 nan 0.000 0.515 103 H N 1.807 121.014 119.070 0.228 0.000 2.563 103 H HA -0.029 4.543 4.556 0.026 0.000 0.272 103 H C 1.359 176.752 175.328 0.107 0.000 1.005 103 H CA 1.178 57.377 56.048 0.253 0.000 1.171 103 H CB -0.286 29.576 29.762 0.168 0.000 1.351 103 H HN 0.761 nan 8.280 nan 0.000 0.602 104 T N -3.399 111.303 114.554 0.245 0.000 3.088 104 T HA 0.276 4.640 4.350 0.023 0.000 0.259 104 T C 1.825 176.351 174.700 -0.290 0.000 1.122 104 T CA 0.515 62.619 62.100 0.007 0.000 1.095 104 T CB 0.239 69.116 68.868 0.015 0.000 0.930 104 T HN 0.646 nan 8.240 nan 0.000 0.508 105 G N -0.071 108.386 108.800 -0.572 0.000 2.238 105 G HA2 -0.200 3.774 3.960 0.023 0.000 0.217 105 G HA3 -0.200 3.774 3.960 0.023 0.000 0.217 105 G C -0.084 174.249 174.900 -0.945 0.000 0.996 105 G CA -0.299 43.910 45.100 -1.486 0.000 0.632 105 G HN 0.571 nan 8.290 nan 0.000 0.503 106 Y N 0.304 120.304 120.300 -0.500 0.000 2.379 106 Y HA 0.489 5.053 4.550 0.022 0.000 0.337 106 Y C 1.859 177.694 175.900 -0.109 0.000 1.238 106 Y CA 0.346 58.257 58.100 -0.314 0.000 1.405 106 Y CB 0.671 38.880 38.460 -0.418 0.000 1.310 106 Y HN 0.134 nan 8.280 nan 0.000 0.569 107 R N 0.959 121.532 120.500 0.121 0.000 2.083 107 R HA -0.105 4.249 4.340 0.023 0.000 0.237 107 R C 0.335 176.732 176.300 0.161 0.000 1.137 107 R CA 1.653 57.827 56.100 0.123 0.000 0.951 107 R CB -0.265 30.101 30.300 0.110 0.000 0.851 107 R HN 0.509 nan 8.270 nan 0.000 0.434 108 S N -2.366 113.459 115.700 0.209 0.000 2.566 108 S HA 0.274 4.758 4.470 0.023 0.000 0.298 108 S C 0.919 175.656 174.600 0.229 0.000 1.083 108 S CA -0.855 57.476 58.200 0.219 0.000 0.978 108 S CB 1.378 64.726 63.200 0.247 0.000 1.073 108 S HN 0.362 nan 8.310 nan 0.000 0.491 109 C N 2.403 121.771 119.300 0.113 0.000 2.435 109 C HA 0.107 4.581 4.460 0.023 0.000 0.279 109 C C 1.117 176.003 174.990 -0.172 0.000 1.321 109 C CA 0.178 59.160 59.018 -0.059 0.000 1.752 109 C CB -1.526 25.994 27.740 -0.367 0.000 1.959 109 C HN 0.787 nan 8.230 nan 0.000 0.500 110 F N 1.308 121.294 119.950 0.060 0.000 2.733 110 F HA 0.172 4.711 4.527 0.020 0.000 0.344 110 F C 1.231 177.000 175.800 -0.052 0.000 1.179 110 F CA -0.508 57.465 58.000 -0.046 0.000 1.316 110 F CB -0.990 37.989 39.000 -0.035 0.000 1.577 110 F HN 0.443 nan 8.300 nan 0.000 0.591 111 Y N -1.198 119.064 120.300 -0.064 0.000 2.490 111 Y HA 0.435 4.998 4.550 0.022 0.000 0.281 111 Y C 0.354 176.133 175.900 -0.203 0.000 1.174 111 Y CA -0.755 57.233 58.100 -0.188 0.000 1.295 111 Y CB -0.148 37.985 38.460 -0.545 0.000 1.062 111 Y HN 0.010 nan 8.280 nan 0.000 0.522 112 R N 0.685 120.892 120.500 -0.489 0.000 2.854 112 R HA 0.655 5.009 4.340 0.023 0.000 0.271 112 R C -0.881 175.321 176.300 -0.164 0.000 0.994 112 R CA -0.555 55.330 56.100 -0.357 0.000 0.945 112 R CB 2.063 32.052 30.300 -0.519 0.000 1.194 112 R HN 0.290 nan 8.270 nan 0.000 0.476 113 S N 0.606 116.244 115.700 -0.105 0.000 2.595 113 S HA 0.527 5.011 4.470 0.023 0.000 0.281 113 S C -0.205 174.364 174.600 -0.052 0.000 1.117 113 S CA -0.919 57.247 58.200 -0.056 0.000 0.873 113 S CB 1.135 64.316 63.200 -0.033 0.000 1.108 113 S HN 0.472 nan 8.310 nan 0.000 0.477 114 I N 2.242 122.790 120.570 -0.036 0.000 2.421 114 I HA 0.155 4.339 4.170 0.023 0.000 0.291 114 I C -0.044 176.058 176.117 -0.024 0.000 1.089 114 I CA 0.239 61.521 61.300 -0.031 0.000 1.354 114 I CB 0.277 38.263 38.000 -0.022 0.000 1.413 114 I HN 0.688 nan 8.210 nan 0.000 0.513 115 D N 6.375 126.761 120.400 -0.023 0.000 2.485 115 D HA 0.286 4.940 4.640 0.023 0.000 0.256 115 D C 0.810 177.102 176.300 -0.013 0.000 1.141 115 D CA 0.428 54.418 54.000 -0.017 0.000 0.942 115 D CB 0.742 41.533 40.800 -0.015 0.000 1.003 115 D HN 0.848 nan 8.370 nan 0.000 0.507 116 G N 4.129 112.922 108.800 -0.012 0.000 5.353 116 G HA2 -0.300 3.674 3.960 0.023 0.000 0.283 116 G HA3 -0.300 3.674 3.960 0.023 0.000 0.283 116 G C 0.655 175.549 174.900 -0.010 0.000 1.457 116 G CA 0.423 45.517 45.100 -0.010 0.000 0.951 116 G HN 0.537 nan 8.290 nan 0.000 0.731 117 D N 1.495 121.888 120.400 -0.011 0.000 2.516 117 D HA 0.245 4.899 4.640 0.023 0.000 0.241 117 D C 0.369 176.661 176.300 -0.013 0.000 1.246 117 D CA 0.474 54.467 54.000 -0.011 0.000 0.808 117 D CB 0.851 41.646 40.800 -0.008 0.000 1.147 117 D HN 0.633 nan 8.370 nan 0.000 0.527 118 E N -0.197 119.993 120.200 -0.016 0.000 2.445 118 E HA 0.466 4.830 4.350 0.023 0.000 0.273 118 E C -0.677 175.904 176.600 -0.031 0.000 0.961 118 E CA -0.862 55.526 56.400 -0.021 0.000 0.807 118 E CB 2.453 32.143 29.700 -0.016 0.000 1.362 118 E HN -0.036 nan 8.360 nan 0.000 0.453 119 L N 2.132 123.330 121.223 -0.042 0.000 2.272 119 L HA 0.427 4.781 4.340 0.023 0.000 0.284 119 L C -0.405 176.423 176.870 -0.070 0.000 1.045 119 L CA -0.324 54.476 54.840 -0.068 0.000 0.842 119 L CB 0.277 42.284 42.059 -0.087 0.000 1.224 119 L HN 0.217 nan 8.230 nan 0.000 0.430 120 K N 2.202 122.563 120.400 -0.065 0.000 2.203 120 K HA 0.510 4.844 4.320 0.023 0.000 0.251 120 K C -0.620 175.943 176.600 -0.062 0.000 0.944 120 K CA -0.958 55.301 56.287 -0.046 0.000 0.829 120 K CB 2.964 35.452 32.500 -0.021 0.000 1.125 120 K HN 0.140 nan 8.250 nan 0.000 0.430 121 V N 3.198 123.096 119.914 -0.026 0.000 2.694 121 V HA -0.034 4.100 4.120 0.023 0.000 0.306 121 V C 0.659 176.759 176.094 0.010 0.000 1.054 121 V CA 0.217 62.515 62.300 -0.003 0.000 1.161 121 V CB -0.088 31.783 31.823 0.080 0.000 0.916 121 V HN 0.640 nan 8.190 nan 0.000 0.490 122 R N 3.450 123.955 120.500 0.010 0.000 2.594 122 R HA 0.121 4.475 4.340 0.023 0.000 0.272 122 R C 1.459 177.794 176.300 0.058 0.000 1.074 122 R CA -0.170 55.946 56.100 0.027 0.000 1.105 122 R CB 0.576 30.894 30.300 0.029 0.000 1.008 122 R HN 0.902 nan 8.270 nan 0.000 0.472 123 E N 1.191 121.418 120.200 0.046 0.000 2.338 123 E HA -0.182 4.182 4.350 0.023 0.000 0.197 123 E C 0.175 176.811 176.600 0.061 0.000 1.007 123 E CA 1.224 57.655 56.400 0.052 0.000 0.849 123 E CB 0.038 29.759 29.700 0.035 0.000 0.774 123 E HN 0.639 nan 8.360 nan 0.000 0.506 124 D N 1.298 121.735 120.400 0.062 0.000 2.340 124 D HA 0.124 4.778 4.640 0.023 0.000 0.217 124 D C 0.247 176.607 176.300 0.100 0.000 1.081 124 D CA -0.136 53.904 54.000 0.067 0.000 0.842 124 D CB 0.127 40.957 40.800 0.051 0.000 0.934 124 D HN 0.240 nan 8.370 nan 0.000 0.511 125 A N 0.419 123.320 122.820 0.135 0.000 2.409 125 A HA 0.503 4.837 4.320 0.023 0.000 0.262 125 A C -0.184 177.553 177.584 0.255 0.000 1.113 125 A CA -0.447 51.723 52.037 0.223 0.000 0.790 125 A CB 0.701 19.839 19.000 0.230 0.000 1.046 125 A HN 0.101 nan 8.150 nan 0.000 0.496 126 V N 3.517 123.573 119.914 0.237 0.000 2.444 126 V HA 0.297 4.431 4.120 0.023 0.000 0.294 126 V C 0.232 176.287 176.094 -0.064 0.000 1.022 126 V CA -0.721 61.632 62.300 0.087 0.000 0.850 126 V CB 1.590 33.441 31.823 0.048 0.000 0.992 126 V HN 0.917 nan 8.190 nan 0.000 0.426 127 K N 3.572 123.771 120.400 -0.335 0.000 2.250 127 K HA 0.343 4.677 4.320 0.023 0.000 0.285 127 K C 0.724 177.108 176.600 -0.361 0.000 1.097 127 K CA -0.280 55.586 56.287 -0.701 0.000 0.913 127 K CB 1.123 33.072 32.500 -0.918 0.000 1.179 127 K HN 0.553 nan 8.250 nan 0.000 0.462 128 V N 5.368 125.125 119.914 -0.263 0.000 2.295 128 V HA -0.139 3.995 4.120 0.023 0.000 0.246 128 V C 0.757 176.865 176.094 0.023 0.000 1.049 128 V CA 1.501 63.762 62.300 -0.064 0.000 1.024 128 V CB -0.772 31.091 31.823 0.066 0.000 0.648 128 V HN 0.727 nan 8.190 nan 0.000 0.447 129 F N -2.036 117.840 119.950 -0.123 0.000 2.675 129 F HA 0.722 5.262 4.527 0.022 0.000 0.324 129 F C -0.922 174.826 175.800 -0.086 0.000 1.106 129 F CA -1.548 56.411 58.000 -0.069 0.000 0.970 129 F CB 1.338 40.346 39.000 0.014 0.000 1.385 129 F HN -0.214 nan 8.300 nan 0.000 0.489 130 D N 2.842 123.303 120.400 0.102 0.000 2.414 130 D HA 0.346 5.000 4.640 0.023 0.000 0.232 130 D C -2.262 174.138 176.300 0.166 0.000 1.070 130 D CA -1.423 52.568 54.000 -0.014 0.000 0.839 130 D CB 1.598 42.390 40.800 -0.013 0.000 1.079 130 D HN 0.557 nan 8.370 nan 0.000 0.521 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 63.222 63.100 0.203 0.000 0.800 131 P CB 0.000 31.779 31.700 0.132 0.000 0.726