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 2r74_1_B DATA FIRST_RESID 24 DATA SEQUENCE LXRHWHTVVL ASSDRSLIEE EGPFRNFIQN ITVESGNLNG FFLTRKNGQc DATA SEQUENCE IPLYLTAFKT EEARQFKLNY YGTNDVYYES SKPNEYAKFI FYNYHDGKVN DATA SEQUENCE VVANLFGRTP NLSNEIKKRF EEDFMNRGFR RENILDISEV DHc 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 177.094 176.870 0.373 0.000 1.165 24 L CA 0.000 55.010 54.840 0.283 0.000 0.813 24 L CB 0.000 42.119 42.059 0.099 0.000 0.961 27 H N -0.128 118.731 119.070 -0.352 0.000 2.975 27 H HA 0.297 4.854 4.556 0.001 0.000 0.303 27 H C -1.297 173.659 175.328 -0.620 0.000 1.023 27 H CA 1.055 56.879 56.048 -0.374 0.000 1.473 27 H CB 0.363 29.961 29.762 -0.273 0.000 1.498 27 H HN 0.286 nan 8.280 nan 0.000 0.549 28 W N 3.311 124.306 121.300 -0.508 0.000 3.083 28 W HA 0.373 5.034 4.660 0.001 0.000 0.333 28 W C -0.766 175.380 176.519 -0.621 0.000 1.217 28 W CA -0.781 56.338 57.345 -0.376 0.000 1.170 28 W CB 1.480 30.729 29.460 -0.352 0.000 1.437 28 W HN 0.527 nan 8.180 nan 0.000 0.557 29 H N 0.538 119.634 119.070 0.043 0.000 2.717 29 H HA 0.328 4.884 4.556 0.001 0.000 0.366 29 H C -0.851 174.493 175.328 0.026 0.000 1.132 29 H CA -0.679 55.354 56.048 -0.024 0.000 1.180 29 H CB 2.374 32.178 29.762 0.070 0.000 1.678 29 H HN 0.115 nan 8.280 nan 0.000 0.537 30 T N 2.568 117.189 114.554 0.112 0.000 2.794 30 T HA 0.160 4.511 4.350 0.001 0.000 0.296 30 T C 1.327 176.149 174.700 0.203 0.000 0.949 30 T CA -0.250 61.989 62.100 0.231 0.000 1.101 30 T CB 0.951 69.935 68.868 0.194 0.000 0.905 30 T HN 0.317 nan 8.240 nan 0.000 0.516 31 V N 3.464 123.487 119.914 0.183 0.000 3.013 31 V HA 0.218 4.339 4.120 0.001 0.000 0.238 31 V C 0.296 176.395 176.094 0.009 0.000 1.161 31 V CA 0.230 62.584 62.300 0.089 0.000 1.170 31 V CB 0.656 32.521 31.823 0.070 0.000 0.917 31 V HN 0.611 nan 8.190 nan 0.000 0.478 32 V N 1.431 121.303 119.914 -0.069 0.000 2.760 32 V HA 0.531 4.652 4.120 0.001 0.000 0.309 32 V C -0.998 175.048 176.094 -0.080 0.000 1.077 32 V CA -0.464 61.779 62.300 -0.096 0.000 0.910 32 V CB 2.400 34.116 31.823 -0.178 0.000 1.008 32 V HN 0.154 nan 8.190 nan 0.000 0.424 33 L N 3.348 124.561 121.223 -0.017 0.000 2.362 33 L HA 0.987 5.328 4.340 0.001 0.000 0.271 33 L C -0.120 176.684 176.870 -0.109 0.000 1.002 33 L CA -0.602 54.213 54.840 -0.040 0.000 0.818 33 L CB 2.134 44.154 42.059 -0.066 0.000 1.298 33 L HN 0.808 nan 8.230 nan 0.000 0.420 34 A N 1.775 124.439 122.820 -0.259 0.000 2.520 34 A HA 0.812 5.133 4.320 0.001 0.000 0.298 34 A C -1.059 176.097 177.584 -0.714 0.000 1.051 34 A CA -0.456 51.148 52.037 -0.722 0.000 0.690 34 A CB 2.167 20.319 19.000 -1.413 0.000 1.281 34 A HN 0.520 nan 8.150 nan 0.000 0.402 35 S N -0.008 115.361 115.700 -0.551 0.000 2.550 35 S HA 0.530 5.000 4.470 0.001 0.000 0.270 35 S C 0.977 175.494 174.600 -0.139 0.000 1.145 35 S CA 0.289 58.325 58.200 -0.272 0.000 0.852 35 S CB 1.411 64.460 63.200 -0.253 0.000 1.119 35 S HN 1.737 nan 8.310 nan 0.000 0.465 36 S N 1.505 117.049 115.700 -0.259 0.000 2.453 36 S HA 0.044 4.514 4.470 0.001 0.000 0.231 36 S C 0.319 174.895 174.600 -0.041 0.000 1.005 36 S CA 0.775 58.769 58.200 -0.344 0.000 0.949 36 S CB -0.266 62.825 63.200 -0.182 0.000 0.774 36 S HN 0.698 nan 8.310 nan 0.000 0.510 37 D N 0.856 121.221 120.400 -0.059 0.000 2.446 37 D HA 0.313 4.953 4.640 0.001 0.000 0.251 37 D C 0.793 177.069 176.300 -0.040 0.000 1.137 37 D CA -0.614 53.378 54.000 -0.013 0.000 0.890 37 D CB 0.988 41.787 40.800 -0.002 0.000 1.071 37 D HN 0.082 nan 8.370 nan 0.000 0.528 38 R N 1.758 122.251 120.500 -0.011 0.000 2.133 38 R HA -0.202 4.139 4.340 0.001 0.000 0.247 38 R C 1.781 178.062 176.300 -0.032 0.000 1.151 38 R CA 2.131 58.218 56.100 -0.020 0.000 0.971 38 R CB 0.075 30.381 30.300 0.012 0.000 0.866 38 R HN 0.460 nan 8.270 nan 0.000 0.447 39 S N 0.184 115.872 115.700 -0.020 0.000 2.442 39 S HA -0.109 4.361 4.470 0.001 0.000 0.236 39 S C 1.987 176.554 174.600 -0.055 0.000 1.007 39 S CA 0.919 59.104 58.200 -0.026 0.000 0.965 39 S CB -0.376 62.819 63.200 -0.008 0.000 0.773 39 S HN 0.366 nan 8.310 nan 0.000 0.504 40 L N 1.021 122.202 121.223 -0.071 0.000 2.191 40 L HA 0.068 4.409 4.340 0.001 0.000 0.212 40 L C 2.253 179.078 176.870 -0.075 0.000 1.103 40 L CA 1.397 56.182 54.840 -0.090 0.000 0.769 40 L CB -0.586 41.398 42.059 -0.125 0.000 0.908 40 L HN 0.555 nan 8.230 nan 0.000 0.438 41 I N -4.681 115.838 120.570 -0.085 0.000 4.154 41 I HA 0.244 4.415 4.170 0.001 0.000 0.334 41 I C 0.555 176.630 176.117 -0.070 0.000 1.371 41 I CA -0.347 60.898 61.300 -0.091 0.000 1.110 41 I CB 0.127 38.062 38.000 -0.107 0.000 1.085 41 I HN 0.038 nan 8.210 nan 0.000 0.398 42 E N 2.077 122.247 120.200 -0.051 0.000 2.385 42 E HA 0.206 4.556 4.350 0.001 0.000 0.254 42 E C -0.192 176.394 176.600 -0.023 0.000 1.228 42 E CA -0.788 55.599 56.400 -0.023 0.000 0.956 42 E CB 0.623 30.315 29.700 -0.014 0.000 1.116 42 E HN 0.141 nan 8.360 nan 0.000 0.507 43 E N 1.367 121.568 120.200 0.003 0.000 2.481 43 E HA -0.147 4.204 4.350 0.001 0.000 0.263 43 E C -0.051 176.539 176.600 -0.016 0.000 0.992 43 E CA 0.702 57.108 56.400 0.009 0.000 0.938 43 E CB 0.265 29.979 29.700 0.024 0.000 0.933 43 E HN 0.575 nan 8.360 nan 0.000 0.453 44 E N -0.891 119.293 120.200 -0.026 0.000 3.916 44 E HA -0.192 4.159 4.350 0.001 0.000 0.331 44 E C 0.560 177.109 176.600 -0.086 0.000 0.729 44 E CA 0.872 57.245 56.400 -0.045 0.000 1.222 44 E CB -1.292 28.392 29.700 -0.026 0.000 1.633 44 E HN 0.635 nan 8.360 nan 0.000 0.437 45 G N 0.817 109.555 108.800 -0.103 0.000 2.442 45 G HA2 0.312 4.272 3.960 0.001 0.000 0.249 45 G HA3 0.312 4.272 3.960 0.001 0.000 0.249 45 G C -1.689 173.074 174.900 -0.229 0.000 1.263 45 G CA -0.792 44.218 45.100 -0.150 0.000 0.846 45 G HN -0.125 nan 8.290 nan 0.000 0.555 46 P HA -0.064 nan 4.420 nan 0.000 0.219 46 P C 0.774 177.767 177.300 -0.512 0.000 1.146 46 P CA 0.988 63.757 63.100 -0.552 0.000 0.808 46 P CB 0.108 31.071 31.700 -1.228 0.000 0.779 47 F N -1.782 117.945 119.950 -0.372 0.000 2.639 47 F HA 0.235 4.763 4.527 0.001 0.000 0.302 47 F C 1.294 176.848 175.800 -0.410 0.000 1.097 47 F CA -0.342 57.435 58.000 -0.371 0.000 1.294 47 F CB 0.008 38.793 39.000 -0.358 0.000 1.027 47 F HN -0.318 nan 8.300 nan 0.000 0.550 48 R N 1.949 122.276 120.500 -0.288 0.000 3.657 48 R HA 0.172 4.513 4.340 0.001 0.000 0.220 48 R C -0.788 175.073 176.300 -0.731 0.000 1.548 48 R CA 0.030 55.882 56.100 -0.413 0.000 1.465 48 R CB -0.650 29.495 30.300 -0.258 0.000 1.330 48 R HN 0.084 nan 8.270 nan 0.000 0.707 49 N N 2.194 120.412 118.700 -0.804 0.000 2.319 49 N HA 0.285 5.026 4.740 0.001 0.000 0.305 49 N C -1.313 173.702 175.510 -0.825 0.000 1.103 49 N CA -0.392 52.151 53.050 -0.845 0.000 0.815 49 N CB 1.477 39.511 38.487 -0.755 0.000 1.288 49 N HN 0.116 nan 8.380 nan 0.000 0.493 50 F N 1.118 121.047 119.950 -0.036 0.000 2.375 50 F HA 0.393 4.920 4.527 0.001 0.000 0.361 50 F C 0.712 176.400 175.800 -0.187 0.000 1.117 50 F CA -0.974 56.975 58.000 -0.085 0.000 1.037 50 F CB 0.661 39.602 39.000 -0.098 0.000 1.192 50 F HN 0.289 nan 8.300 nan 0.000 0.452 51 I N 3.550 123.974 120.570 -0.244 0.000 2.752 51 I HA -0.011 4.159 4.170 0.001 0.000 0.287 51 I C 0.843 176.527 176.117 -0.722 0.000 1.188 51 I CA 0.856 61.639 61.300 -0.862 0.000 1.427 51 I CB 0.639 37.785 38.000 -1.424 0.000 1.365 51 I HN 0.624 nan 8.210 nan 0.000 0.585 52 Q N 4.027 123.333 119.800 -0.823 0.000 2.532 52 Q HA 0.288 4.628 4.340 0.001 0.000 0.247 52 Q C -0.097 175.604 176.000 -0.499 0.000 0.872 52 Q CA 0.326 55.708 55.803 -0.702 0.000 0.963 52 Q CB 0.176 28.363 28.738 -0.919 0.000 1.159 52 Q HN 0.750 nan 8.270 nan 0.000 0.598 53 N N -0.531 117.941 118.700 -0.380 0.000 2.405 53 N HA 0.472 5.213 4.740 0.001 0.000 0.274 53 N C -1.849 173.591 175.510 -0.117 0.000 1.170 53 N CA -0.295 52.673 53.050 -0.137 0.000 0.848 53 N CB 1.900 40.415 38.487 0.047 0.000 1.629 53 N HN -0.101 nan 8.380 nan 0.000 0.481 54 I N 1.638 122.226 120.570 0.029 0.000 2.447 54 I HA 0.341 4.512 4.170 0.001 0.000 0.287 54 I C -0.720 175.423 176.117 0.044 0.000 1.023 54 I CA -0.497 60.810 61.300 0.011 0.000 1.083 54 I CB 2.147 40.196 38.000 0.082 0.000 1.245 54 I HN 0.386 nan 8.210 nan 0.000 0.434 55 T N 5.433 119.987 114.554 -0.001 0.000 2.792 55 T HA 0.427 4.778 4.350 0.001 0.000 0.280 55 T C -0.202 174.486 174.700 -0.020 0.000 0.990 55 T CA -0.440 61.663 62.100 0.004 0.000 0.960 55 T CB 1.991 70.861 68.868 0.004 0.000 0.939 55 T HN 0.137 nan 8.240 nan 0.000 0.439 56 V N 3.556 123.467 119.914 -0.005 0.000 2.465 56 V HA 0.475 4.596 4.120 0.001 0.000 0.279 56 V C 0.293 176.388 176.094 0.001 0.000 1.045 56 V CA -0.456 61.840 62.300 -0.008 0.000 0.938 56 V CB 1.192 33.023 31.823 0.014 0.000 0.986 56 V HN 0.898 nan 8.190 nan 0.000 0.467 57 E N 2.945 123.144 120.200 -0.001 0.000 2.302 57 E HA 0.367 4.717 4.350 0.001 0.000 0.263 57 E C -0.233 176.387 176.600 0.033 0.000 0.897 57 E CA -0.362 56.044 56.400 0.010 0.000 0.809 57 E CB 1.384 31.082 29.700 -0.004 0.000 1.270 57 E HN 0.706 nan 8.360 nan 0.000 0.410 58 S N 2.997 118.724 115.700 0.045 0.000 3.614 58 S HA -0.235 4.236 4.470 0.001 0.000 0.360 58 S C 0.994 175.646 174.600 0.087 0.000 1.023 58 S CA 1.154 59.392 58.200 0.063 0.000 1.114 58 S CB -1.597 61.647 63.200 0.072 0.000 0.907 58 S HN 1.250 nan 8.310 nan 0.000 0.470 59 G N -0.046 108.807 108.800 0.089 0.000 2.234 59 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 59 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 59 G C -0.086 174.932 174.900 0.197 0.000 0.987 59 G CA 0.288 45.469 45.100 0.136 0.000 0.625 59 G HN 0.645 nan 8.290 nan 0.000 0.532 60 N N 0.080 118.847 118.700 0.110 0.000 2.493 60 N HA 0.605 5.346 4.740 0.001 0.000 0.275 60 N C 0.094 175.547 175.510 -0.095 0.000 1.186 60 N CA -0.195 52.873 53.050 0.031 0.000 0.978 60 N CB 0.990 39.422 38.487 -0.091 0.000 1.184 60 N HN 0.254 nan 8.380 nan 0.000 0.487 61 L N 1.888 122.957 121.223 -0.257 0.000 2.294 61 L HA 0.350 4.691 4.340 0.001 0.000 0.283 61 L C -0.357 176.367 176.870 -0.243 0.000 1.015 61 L CA -0.756 53.904 54.840 -0.301 0.000 0.831 61 L CB 0.702 42.437 42.059 -0.540 0.000 1.217 61 L HN 0.200 nan 8.230 nan 0.000 0.420 62 N N 3.181 121.791 118.700 -0.150 0.000 2.500 62 N HA 0.314 5.055 4.740 0.001 0.000 0.236 62 N C 0.099 175.577 175.510 -0.054 0.000 1.022 62 N CA -0.117 52.880 53.050 -0.088 0.000 0.935 62 N CB 2.058 40.519 38.487 -0.044 0.000 1.147 62 N HN 0.720 nan 8.380 nan 0.000 0.512 63 G N 0.792 109.563 108.800 -0.047 0.000 2.367 63 G HA2 0.477 4.437 3.960 0.001 0.000 0.314 63 G HA3 0.477 4.437 3.960 0.001 0.000 0.314 63 G C -1.151 173.731 174.900 -0.030 0.000 1.130 63 G CA -0.320 44.690 45.100 -0.151 0.000 0.864 63 G HN 0.371 nan 8.290 nan 0.000 0.486 64 F N 3.078 122.776 119.950 -0.420 0.000 2.445 64 F HA 0.769 5.296 4.527 0.001 0.000 0.348 64 F C -1.633 173.833 175.800 -0.556 0.000 1.125 64 F CA -2.631 55.101 58.000 -0.447 0.000 0.983 64 F CB 0.732 39.541 39.000 -0.318 0.000 1.198 64 F HN 0.270 nan 8.300 nan 0.000 0.436 65 F N 4.890 124.465 119.950 -0.626 0.000 2.594 65 F HA 0.704 5.232 4.527 0.001 0.000 0.335 65 F C -0.717 174.706 175.800 -0.629 0.000 1.058 65 F CA -1.121 56.486 58.000 -0.654 0.000 0.981 65 F CB 1.546 40.271 39.000 -0.459 0.000 1.289 65 F HN 0.226 nan 8.300 nan 0.000 0.490 66 L N 0.530 121.645 121.223 -0.179 0.000 2.342 66 L HA 0.691 5.032 4.340 0.001 0.000 0.271 66 L C -0.786 176.112 176.870 0.047 0.000 1.008 66 L CA -0.505 54.297 54.840 -0.063 0.000 0.818 66 L CB 2.392 44.441 42.059 -0.016 0.000 1.296 66 L HN 0.591 nan 8.230 nan 0.000 0.427 67 T N 0.931 115.505 114.554 0.033 0.000 2.886 67 T HA 0.398 4.749 4.350 0.001 0.000 0.292 67 T C -0.662 174.088 174.700 0.082 0.000 1.012 67 T CA -0.650 61.451 62.100 0.001 0.000 0.982 67 T CB 2.007 70.827 68.868 -0.080 0.000 1.018 67 T HN 0.353 nan 8.240 nan 0.000 0.451 68 R N 2.540 123.116 120.500 0.127 0.000 2.234 68 R HA 0.537 4.877 4.340 0.001 0.000 0.324 68 R C -0.617 175.712 176.300 0.049 0.000 1.054 68 R CA -0.197 55.970 56.100 0.111 0.000 0.912 68 R CB 0.231 30.626 30.300 0.159 0.000 1.030 68 R HN 0.595 nan 8.270 nan 0.000 0.455 69 K N 3.803 124.225 120.400 0.037 0.000 2.553 69 K HA 0.242 4.562 4.320 0.001 0.000 0.250 69 K C -1.002 175.611 176.600 0.022 0.000 0.953 69 K CA -0.673 55.627 56.287 0.021 0.000 0.800 69 K CB 0.982 33.491 32.500 0.014 0.000 1.243 69 K HN 0.705 nan 8.250 nan 0.000 0.435 70 N N 2.651 121.361 118.700 0.018 0.000 2.705 70 N HA -0.213 4.528 4.740 0.001 0.000 0.255 70 N C 0.567 176.087 175.510 0.017 0.000 1.008 70 N CA 1.743 54.803 53.050 0.016 0.000 0.742 70 N CB -1.324 37.172 38.487 0.015 0.000 0.906 70 N HN 1.082 nan 8.380 nan 0.000 0.541 71 G N -1.612 107.199 108.800 0.018 0.000 2.189 71 G HA2 -0.369 3.592 3.960 0.001 0.000 0.267 71 G HA3 -0.369 3.592 3.960 0.001 0.000 0.267 71 G C 0.015 174.926 174.900 0.017 0.000 0.975 71 G CA 0.966 46.076 45.100 0.016 0.000 0.644 71 G HN 0.596 nan 8.290 nan 0.000 0.537 72 Q N -1.068 118.745 119.800 0.023 0.000 2.297 72 Q HA 0.597 4.938 4.340 0.001 0.000 0.268 72 Q C -0.486 175.536 176.000 0.036 0.000 1.045 72 Q CA -0.710 55.109 55.803 0.025 0.000 0.861 72 Q CB 2.061 30.815 28.738 0.027 0.000 1.344 72 Q HN 0.247 nan 8.270 nan 0.000 0.452 73 c N 2.883 121.504 118.600 0.035 0.000 2.225 73 c HA 0.468 5.039 4.570 0.001 0.000 0.328 73 c C -0.213 173.910 174.090 0.054 0.000 1.187 73 c CA -0.679 55.678 56.329 0.048 0.000 1.665 73 c CB -1.002 41.525 42.510 0.028 0.000 2.253 73 c HN 0.514 nan 8.230 nan 0.000 0.497 74 I N 5.347 125.951 120.570 0.056 0.000 2.437 74 I HA 0.388 4.559 4.170 0.001 0.000 0.298 74 I C -2.155 174.002 176.117 0.067 0.000 0.984 74 I CA -3.018 58.320 61.300 0.063 0.000 1.214 74 I CB 1.134 39.164 38.000 0.050 0.000 1.365 74 I HN 0.222 nan 8.210 nan 0.000 0.469 75 P HA 0.239 nan 4.420 nan 0.000 0.271 75 P C -0.823 176.505 177.300 0.047 0.000 1.216 75 P CA -0.225 62.967 63.100 0.154 0.000 0.776 75 P CB 0.672 32.532 31.700 0.268 0.000 0.881 76 L N 4.751 125.929 121.223 -0.074 0.000 2.446 76 L HA 0.445 4.786 4.340 0.001 0.000 0.268 76 L C -1.893 174.929 176.870 -0.081 0.000 0.975 76 L CA -0.641 54.163 54.840 -0.059 0.000 0.848 76 L CB 0.580 42.549 42.059 -0.150 0.000 1.225 76 L HN 0.232 nan 8.230 nan 0.000 0.410 77 Y N 5.680 126.063 120.300 0.138 0.000 2.331 77 Y HA 0.744 5.294 4.550 0.001 0.000 0.338 77 Y C -0.418 175.517 175.900 0.057 0.000 0.992 77 Y CA -0.551 57.629 58.100 0.133 0.000 1.121 77 Y CB 1.583 40.084 38.460 0.069 0.000 1.184 77 Y HN 0.432 nan 8.280 nan 0.000 0.469 78 L N 2.787 124.122 121.223 0.186 0.000 2.422 78 L HA 0.593 4.933 4.340 0.001 0.000 0.264 78 L C -0.652 176.231 176.870 0.023 0.000 0.984 78 L CA -0.742 54.140 54.840 0.070 0.000 0.819 78 L CB 2.649 44.667 42.059 -0.069 0.000 1.330 78 L HN 0.492 nan 8.230 nan 0.000 0.410 79 T N 1.846 116.361 114.554 -0.064 0.000 2.770 79 T HA 0.596 4.947 4.350 0.001 0.000 0.283 79 T C -0.136 174.332 174.700 -0.388 0.000 0.988 79 T CA -0.427 61.495 62.100 -0.296 0.000 0.957 79 T CB 1.552 70.111 68.868 -0.514 0.000 0.930 79 T HN 0.608 nan 8.240 nan 0.000 0.443 80 A N 4.003 126.628 122.820 -0.325 0.000 2.252 80 A HA 0.697 5.018 4.320 0.001 0.000 0.309 80 A C -0.403 177.090 177.584 -0.151 0.000 1.285 80 A CA -0.548 51.398 52.037 -0.151 0.000 0.900 80 A CB -0.255 18.621 19.000 -0.207 0.000 1.157 80 A HN 0.745 nan 8.150 nan 0.000 0.536 81 F N 2.177 122.243 119.950 0.192 0.000 2.399 81 F HA 0.314 4.842 4.527 0.001 0.000 0.342 81 F C 1.306 177.295 175.800 0.314 0.000 1.106 81 F CA -0.164 57.965 58.000 0.215 0.000 1.196 81 F CB 1.119 40.201 39.000 0.138 0.000 1.163 81 F HN 0.662 nan 8.300 nan 0.000 0.547 82 K N 0.380 121.047 120.400 0.444 0.000 2.230 82 K HA 0.507 4.827 4.320 0.001 0.000 0.253 82 K C -0.039 176.613 176.600 0.085 0.000 1.008 82 K CA -0.439 55.980 56.287 0.221 0.000 0.910 82 K CB 0.606 33.209 32.500 0.172 0.000 0.994 82 K HN 0.769 nan 8.250 nan 0.000 0.495 83 T N -4.112 110.399 114.554 -0.071 0.000 2.669 83 T HA 0.365 4.716 4.350 0.001 0.000 0.283 83 T C 0.748 175.413 174.700 -0.059 0.000 1.019 83 T CA -0.261 61.809 62.100 -0.050 0.000 1.039 83 T CB 0.987 69.803 68.868 -0.087 0.000 1.374 83 T HN 0.619 nan 8.240 nan 0.000 0.523 84 E N -1.259 118.919 120.200 -0.037 0.000 2.438 84 E HA 0.438 4.789 4.350 0.001 0.000 0.192 84 E C 0.478 177.056 176.600 -0.038 0.000 1.110 84 E CA 0.608 56.993 56.400 -0.025 0.000 0.893 84 E CB -1.245 28.451 29.700 -0.008 0.000 0.990 84 E HN 1.087 nan 8.360 nan 0.000 0.490 85 E N -0.932 119.219 120.200 -0.081 0.000 2.265 85 E HA 0.709 5.059 4.350 0.001 0.000 0.262 85 E C 0.983 177.485 176.600 -0.163 0.000 0.889 85 E CA -0.083 56.267 56.400 -0.083 0.000 0.789 85 E CB 0.700 30.368 29.700 -0.054 0.000 1.221 85 E HN 0.691 nan 8.360 nan 0.000 0.414 86 A N 2.255 125.017 122.820 -0.096 0.000 1.954 86 A HA -0.259 4.061 4.320 0.001 0.000 0.222 86 A C 2.001 179.489 177.584 -0.161 0.000 1.199 86 A CA 2.461 54.445 52.037 -0.089 0.000 0.657 86 A CB -0.306 18.696 19.000 0.004 0.000 0.823 86 A HN 0.833 nan 8.150 nan 0.000 0.463 87 R N -0.786 119.651 120.500 -0.106 0.000 2.468 87 R HA 0.285 4.625 4.340 0.001 0.000 0.280 87 R C 0.426 176.602 176.300 -0.206 0.000 0.963 87 R CA -0.008 56.100 56.100 0.015 0.000 1.083 87 R CB -0.056 30.388 30.300 0.240 0.000 1.200 87 R HN 0.574 nan 8.270 nan 0.000 0.541 88 Q N 0.875 120.314 119.800 -0.602 0.000 2.312 88 Q HA 0.444 4.785 4.340 0.001 0.000 0.263 88 Q C -1.600 173.844 176.000 -0.927 0.000 0.995 88 Q CA -0.662 54.760 55.803 -0.636 0.000 0.853 88 Q CB 1.181 29.664 28.738 -0.425 0.000 1.300 88 Q HN 0.135 nan 8.270 nan 0.000 0.448 89 F N 0.670 120.530 119.950 -0.149 0.000 2.629 89 F HA 0.539 5.067 4.527 0.001 0.000 0.316 89 F C -0.480 175.322 175.800 0.004 0.000 1.081 89 F CA -1.001 56.983 58.000 -0.026 0.000 0.954 89 F CB 1.786 40.787 39.000 0.001 0.000 1.337 89 F HN 0.252 nan 8.300 nan 0.000 0.474 90 K N 1.661 122.250 120.400 0.315 0.000 2.292 90 K HA 0.730 5.051 4.320 0.001 0.000 0.257 90 K C -1.845 174.968 176.600 0.356 0.000 0.940 90 K CA -0.882 55.576 56.287 0.284 0.000 0.811 90 K CB 2.700 35.346 32.500 0.242 0.000 1.120 90 K HN 0.457 nan 8.250 nan 0.000 0.428 91 L N 2.403 123.824 121.223 0.329 0.000 2.436 91 L HA 0.408 4.748 4.340 0.001 0.000 0.268 91 L C -1.524 175.548 176.870 0.337 0.000 0.974 91 L CA -0.425 54.620 54.840 0.342 0.000 0.826 91 L CB 1.864 44.124 42.059 0.334 0.000 1.291 91 L HN 0.484 nan 8.230 nan 0.000 0.406 92 N N 4.708 123.601 118.700 0.321 0.000 2.462 92 N HA 0.353 5.094 4.740 0.001 0.000 0.242 92 N C -1.830 173.870 175.510 0.317 0.000 1.010 92 N CA 0.027 53.243 53.050 0.276 0.000 0.939 92 N CB 0.848 39.469 38.487 0.223 0.000 1.127 92 N HN 0.617 nan 8.380 nan 0.000 0.509 93 Y N 2.266 122.648 120.300 0.138 0.000 2.357 93 Y HA 0.125 4.675 4.550 0.001 0.000 0.319 93 Y C -0.698 175.289 175.900 0.145 0.000 1.225 93 Y CA -0.947 57.192 58.100 0.064 0.000 1.095 93 Y CB 0.217 38.639 38.460 -0.065 0.000 1.302 93 Y HN 0.508 nan 8.280 nan 0.000 0.429 94 Y N 4.920 124.814 120.300 -0.678 0.000 3.108 94 Y HA -0.025 4.526 4.550 0.001 0.000 0.208 94 Y C 0.600 176.528 175.900 0.047 0.000 1.245 94 Y CA 2.426 60.249 58.100 -0.460 0.000 1.171 94 Y CB -0.937 37.099 38.460 -0.706 0.000 1.331 94 Y HN 1.646 nan 8.280 nan 0.000 0.534 95 G N -0.519 108.306 108.800 0.041 0.000 2.594 95 G HA2 0.142 4.102 3.960 0.001 0.000 0.217 95 G HA3 0.142 4.102 3.960 0.001 0.000 0.217 95 G C -0.131 174.883 174.900 0.190 0.000 1.163 95 G CA 0.034 45.202 45.100 0.114 0.000 1.074 95 G HN 1.408 nan 8.290 nan 0.000 0.589 96 T N -1.464 113.255 114.554 0.275 0.000 2.916 96 T HA 0.751 5.101 4.350 0.001 0.000 0.292 96 T C -0.702 174.224 174.700 0.377 0.000 1.055 96 T CA -0.373 61.928 62.100 0.335 0.000 1.009 96 T CB 2.245 71.319 68.868 0.342 0.000 1.118 96 T HN 1.094 nan 8.240 nan 0.000 0.497 97 N N 0.400 119.320 118.700 0.368 0.000 2.324 97 N HA 0.434 5.175 4.740 0.001 0.000 0.285 97 N C -2.083 173.618 175.510 0.318 0.000 1.076 97 N CA -0.837 52.392 53.050 0.299 0.000 0.864 97 N CB 1.751 40.501 38.487 0.438 0.000 1.632 97 N HN 0.580 nan 8.380 nan 0.000 0.478 98 D N 1.076 121.659 120.400 0.305 0.000 2.280 98 D HA 0.343 4.984 4.640 0.001 0.000 0.236 98 D C -0.622 175.794 176.300 0.193 0.000 1.082 98 D CA -0.133 54.036 54.000 0.281 0.000 0.834 98 D CB 1.891 42.947 40.800 0.427 0.000 1.100 98 D HN 0.105 nan 8.370 nan 0.000 0.486 99 V N 3.492 123.401 119.914 -0.009 0.000 2.459 99 V HA 0.358 4.479 4.120 0.001 0.000 0.295 99 V C -0.829 175.179 176.094 -0.142 0.000 1.029 99 V CA -0.721 61.508 62.300 -0.118 0.000 0.874 99 V CB 1.094 32.805 31.823 -0.188 0.000 0.985 99 V HN 0.376 nan 8.190 nan 0.000 0.438 100 Y N 3.308 123.669 120.300 0.100 0.000 2.376 100 Y HA 0.548 5.099 4.550 0.001 0.000 0.340 100 Y C -0.527 175.443 175.900 0.116 0.000 0.965 100 Y CA -0.772 57.424 58.100 0.159 0.000 1.078 100 Y CB 1.807 40.341 38.460 0.124 0.000 1.193 100 Y HN 0.676 nan 8.280 nan 0.000 0.452 101 Y N 2.732 123.112 120.300 0.133 0.000 2.342 101 Y HA 0.637 5.188 4.550 0.001 0.000 0.334 101 Y C -0.819 174.981 175.900 -0.168 0.000 1.067 101 Y CA -0.883 57.063 58.100 -0.256 0.000 1.128 101 Y CB 1.059 39.418 38.460 -0.169 0.000 1.200 101 Y HN 0.674 nan 8.280 nan 0.000 0.464 102 E N 3.110 122.667 120.200 -1.071 0.000 2.356 102 E HA 0.565 4.916 4.350 0.001 0.000 0.275 102 E C -1.655 174.386 176.600 -0.931 0.000 0.904 102 E CA -1.068 54.847 56.400 -0.808 0.000 0.757 102 E CB 2.200 31.717 29.700 -0.305 0.000 1.232 102 E HN 0.477 nan 8.360 nan 0.000 0.442 103 S N 0.374 115.666 115.700 -0.681 0.000 2.639 103 S HA 0.078 4.548 4.470 0.001 0.000 0.319 103 S C -0.225 174.173 174.600 -0.336 0.000 0.991 103 S CA -0.174 57.644 58.200 -0.637 0.000 0.858 103 S CB 0.702 63.376 63.200 -0.876 0.000 1.068 103 S HN 0.558 nan 8.310 nan 0.000 0.458 104 S N 3.379 118.995 115.700 -0.141 0.000 2.548 104 S HA 0.334 4.805 4.470 0.001 0.000 0.215 104 S C 0.327 174.923 174.600 -0.007 0.000 0.976 104 S CA -0.108 58.085 58.200 -0.012 0.000 0.908 104 S CB -0.274 62.982 63.200 0.093 0.000 0.781 104 S HN 0.608 nan 8.310 nan 0.000 0.519 105 K N 1.214 121.541 120.400 -0.122 0.000 3.098 105 K HA 0.313 4.634 4.320 0.001 0.000 0.170 105 K C -2.688 173.840 176.600 -0.120 0.000 1.106 105 K CA -1.789 54.482 56.287 -0.027 0.000 0.864 105 K CB 1.559 34.162 32.500 0.172 0.000 1.047 105 K HN -0.034 nan 8.250 nan 0.000 0.609 106 P HA -0.243 nan 4.420 nan 0.000 0.219 106 P C 0.675 178.092 177.300 0.195 0.000 1.153 106 P CA 1.454 64.595 63.100 0.068 0.000 0.865 106 P CB 0.225 31.991 31.700 0.110 0.000 0.788 107 N N -1.802 116.982 118.700 0.141 0.000 2.353 107 N HA -0.017 4.724 4.740 0.001 0.000 0.185 107 N C 1.315 176.919 175.510 0.157 0.000 1.098 107 N CA 0.399 53.530 53.050 0.135 0.000 0.872 107 N CB 0.070 38.598 38.487 0.069 0.000 0.970 107 N HN 0.138 nan 8.380 nan 0.000 0.467 108 E N -1.542 118.785 120.200 0.213 0.000 2.244 108 E HA 0.066 4.417 4.350 0.001 0.000 0.196 108 E C -0.553 176.336 176.600 0.482 0.000 0.939 108 E CA 0.324 56.892 56.400 0.280 0.000 0.884 108 E CB 0.572 30.434 29.700 0.270 0.000 0.850 108 E HN 0.406 nan 8.360 nan 0.000 0.481 109 Y N -1.627 118.889 120.300 0.361 0.000 2.670 109 Y HA 0.713 5.263 4.550 0.001 0.000 0.334 109 Y C -1.769 174.213 175.900 0.136 0.000 1.185 109 Y CA -1.533 56.768 58.100 0.336 0.000 1.053 109 Y CB 1.032 39.574 38.460 0.136 0.000 1.298 109 Y HN -0.184 nan 8.280 nan 0.000 0.459 110 A N 2.431 125.197 122.820 -0.089 0.000 2.427 110 A HA 0.678 4.999 4.320 0.001 0.000 0.298 110 A C -1.716 175.685 177.584 -0.305 0.000 1.036 110 A CA -0.960 50.850 52.037 -0.379 0.000 0.701 110 A CB 1.790 20.384 19.000 -0.677 0.000 1.250 110 A HN 0.780 nan 8.150 nan 0.000 0.412 111 K N 2.112 122.256 120.400 -0.428 0.000 2.292 111 K HA 0.703 5.024 4.320 0.001 0.000 0.257 111 K C -2.014 174.268 176.600 -0.530 0.000 0.940 111 K CA -0.369 55.730 56.287 -0.314 0.000 0.811 111 K CB 0.856 33.338 32.500 -0.029 0.000 1.120 111 K HN 0.496 nan 8.250 nan 0.000 0.428 112 F N 4.796 124.607 119.950 -0.232 0.000 2.518 112 F HA 0.430 4.958 4.527 0.001 0.000 0.323 112 F C -0.259 175.485 175.800 -0.092 0.000 1.129 112 F CA -0.946 56.948 58.000 -0.178 0.000 0.920 112 F CB 1.384 40.250 39.000 -0.224 0.000 1.160 112 F HN 0.248 nan 8.300 nan 0.000 0.440 113 I N 4.459 125.043 120.570 0.023 0.000 2.339 113 I HA 0.287 4.457 4.170 0.001 0.000 0.290 113 I C -0.812 175.185 176.117 -0.201 0.000 0.994 113 I CA -0.849 60.418 61.300 -0.056 0.000 1.191 113 I CB 0.883 38.797 38.000 -0.144 0.000 1.343 113 I HN 0.335 nan 8.210 nan 0.000 0.458 114 F N 6.094 125.945 119.950 -0.165 0.000 2.388 114 F HA 0.367 4.894 4.527 0.001 0.000 0.358 114 F C -0.214 175.407 175.800 -0.299 0.000 1.122 114 F CA -0.640 57.297 58.000 -0.105 0.000 1.056 114 F CB 0.861 39.867 39.000 0.010 0.000 1.155 114 F HN 0.233 nan 8.300 nan 0.000 0.461 115 Y N 2.244 122.613 120.300 0.115 0.000 2.518 115 Y HA 0.217 4.768 4.550 0.001 0.000 0.344 115 Y C 0.324 175.993 175.900 -0.384 0.000 0.982 115 Y CA -0.899 57.149 58.100 -0.086 0.000 1.234 115 Y CB 0.506 38.967 38.460 0.002 0.000 1.114 115 Y HN 0.489 nan 8.280 nan 0.000 0.515 116 N N 2.317 120.903 118.700 -0.191 0.000 2.479 116 N HA 0.258 4.999 4.740 0.001 0.000 0.285 116 N C -1.871 173.493 175.510 -0.242 0.000 1.075 116 N CA -0.411 52.549 53.050 -0.150 0.000 0.967 116 N CB 0.482 38.998 38.487 0.049 0.000 1.137 116 N HN 0.261 nan 8.380 nan 0.000 0.472 117 Y N 1.877 122.328 120.300 0.251 0.000 2.388 117 Y HA 0.290 4.840 4.550 0.001 0.000 0.328 117 Y C -0.525 175.472 175.900 0.162 0.000 0.963 117 Y CA -0.852 57.355 58.100 0.178 0.000 1.240 117 Y CB 0.662 39.205 38.460 0.138 0.000 1.118 117 Y HN 0.592 nan 8.280 nan 0.000 0.484 118 H N 3.166 122.309 119.070 0.122 0.000 2.727 118 H HA 0.347 4.904 4.556 0.001 0.000 0.330 118 H C -0.633 174.675 175.328 -0.033 0.000 0.986 118 H CA -0.977 55.039 56.048 -0.053 0.000 1.251 118 H CB 0.705 30.342 29.762 -0.209 0.000 1.493 118 H HN 0.630 nan 8.280 nan 0.000 0.515 119 D N 4.368 124.513 120.400 -0.425 0.000 2.708 119 D HA -0.175 4.466 4.640 0.001 0.000 0.236 119 D C 1.178 177.422 176.300 -0.094 0.000 1.146 119 D CA 1.768 55.592 54.000 -0.294 0.000 0.662 119 D CB -1.362 39.212 40.800 -0.376 0.000 1.059 119 D HN 1.143 nan 8.370 nan 0.000 0.428 120 G N -1.903 106.883 108.800 -0.024 0.000 2.168 120 G HA2 -0.178 3.783 3.960 0.001 0.000 0.263 120 G HA3 -0.178 3.783 3.960 0.001 0.000 0.263 120 G C 0.415 175.358 174.900 0.071 0.000 0.977 120 G CA 1.346 46.460 45.100 0.023 0.000 0.659 120 G HN 1.044 nan 8.290 nan 0.000 0.533 121 K N -0.083 120.379 120.400 0.104 0.000 2.221 121 K HA 0.881 5.202 4.320 0.001 0.000 0.258 121 K C -0.119 176.602 176.600 0.202 0.000 0.944 121 K CA -0.033 56.336 56.287 0.138 0.000 0.823 121 K CB 2.305 34.884 32.500 0.131 0.000 1.113 121 K HN 1.010 nan 8.250 nan 0.000 0.431 122 V N 2.448 122.481 119.914 0.198 0.000 2.483 122 V HA 0.541 4.662 4.120 0.001 0.000 0.295 122 V C -0.374 175.809 176.094 0.148 0.000 1.035 122 V CA -0.906 61.525 62.300 0.219 0.000 0.896 122 V CB 1.247 33.227 31.823 0.262 0.000 0.986 122 V HN 1.025 nan 8.190 nan 0.000 0.447 123 N N 1.354 120.109 118.700 0.093 0.000 2.329 123 N HA 0.653 5.393 4.740 0.001 0.000 0.282 123 N C -1.641 173.853 175.510 -0.026 0.000 1.198 123 N CA -0.510 52.557 53.050 0.028 0.000 0.790 123 N CB 2.722 41.191 38.487 -0.030 0.000 1.579 123 N HN 0.523 nan 8.380 nan 0.000 0.475 124 V N 2.041 121.918 119.914 -0.061 0.000 2.459 124 V HA 0.675 4.795 4.120 0.001 0.000 0.295 124 V C -1.310 174.655 176.094 -0.215 0.000 1.029 124 V CA -0.302 61.925 62.300 -0.123 0.000 0.874 124 V CB 1.304 33.111 31.823 -0.027 0.000 0.985 124 V HN 0.401 nan 8.190 nan 0.000 0.438 125 V N 6.965 126.718 119.914 -0.269 0.000 2.409 125 V HA 0.771 4.892 4.120 0.001 0.000 0.290 125 V C 0.299 176.349 176.094 -0.073 0.000 1.017 125 V CA -0.222 61.901 62.300 -0.296 0.000 0.841 125 V CB 1.366 32.800 31.823 -0.648 0.000 1.003 125 V HN 1.106 nan 8.190 nan 0.000 0.426 126 A N 4.924 127.694 122.820 -0.084 0.000 2.292 126 A HA 0.737 5.058 4.320 0.001 0.000 0.319 126 A C -0.179 177.514 177.584 0.182 0.000 1.206 126 A CA -0.643 51.447 52.037 0.088 0.000 0.835 126 A CB 0.573 19.587 19.000 0.023 0.000 1.164 126 A HN 0.808 nan 8.150 nan 0.000 0.505 127 N N 1.362 120.157 118.700 0.159 0.000 2.314 127 N HA 0.465 5.206 4.740 0.001 0.000 0.294 127 N C -1.823 173.462 175.510 -0.375 0.000 1.029 127 N CA -0.543 52.466 53.050 -0.068 0.000 0.845 127 N CB 2.316 40.741 38.487 -0.103 0.000 1.321 127 N HN 0.488 nan 8.380 nan 0.000 0.481 128 L N 3.495 124.403 121.223 -0.525 0.000 2.319 128 L HA 0.565 4.906 4.340 0.001 0.000 0.281 128 L C -1.563 175.259 176.870 -0.080 0.000 1.005 128 L CA -0.391 54.088 54.840 -0.602 0.000 0.828 128 L CB 0.293 41.648 42.059 -1.173 0.000 1.227 128 L HN 0.313 nan 8.230 nan 0.000 0.415 129 F N 2.865 122.787 119.950 -0.046 0.000 2.450 129 F HA 0.847 5.375 4.527 0.001 0.000 0.332 129 F C 0.912 176.877 175.800 0.275 0.000 1.093 129 F CA -1.282 56.756 58.000 0.064 0.000 1.003 129 F CB 1.792 40.715 39.000 -0.128 0.000 1.151 129 F HN 0.530 nan 8.300 nan 0.000 0.474 130 G N 1.580 110.762 108.800 0.636 0.000 2.569 130 G HA2 0.421 4.382 3.960 0.001 0.000 0.300 130 G HA3 0.421 4.382 3.960 0.001 0.000 0.300 130 G C 0.339 175.596 174.900 0.596 0.000 1.269 130 G CA -0.682 44.769 45.100 0.586 0.000 0.959 130 G HN 0.383 nan 8.290 nan 0.000 0.478 131 R N -0.745 119.962 120.500 0.346 0.000 2.189 131 R HA 0.036 4.377 4.340 0.001 0.000 0.223 131 R C 1.417 177.877 176.300 0.266 0.000 1.092 131 R CA 1.227 57.410 56.100 0.138 0.000 0.989 131 R CB -0.535 29.768 30.300 0.004 0.000 0.876 131 R HN 0.716 nan 8.270 nan 0.000 0.457 132 T N -4.249 110.384 114.554 0.131 0.000 2.831 132 T HA 0.386 4.737 4.350 0.001 0.000 0.287 132 T C -2.384 172.091 174.700 -0.375 0.000 1.070 132 T CA -1.953 60.046 62.100 -0.168 0.000 1.010 132 T CB 2.556 71.366 68.868 -0.096 0.000 1.264 132 T HN -0.301 nan 8.240 nan 0.000 0.532 133 P HA 0.052 nan 4.420 nan 0.000 0.223 133 P C 0.130 177.403 177.300 -0.044 0.000 1.144 133 P CA 1.001 63.925 63.100 -0.294 0.000 0.783 133 P CB 0.089 31.643 31.700 -0.244 0.000 0.771 134 N N -1.506 117.171 118.700 -0.038 0.000 2.509 134 N HA 0.494 5.235 4.740 0.001 0.000 0.280 134 N C -1.388 174.140 175.510 0.030 0.000 1.306 134 N CA -0.678 52.377 53.050 0.010 0.000 0.782 134 N CB 1.140 39.625 38.487 -0.003 0.000 1.493 134 N HN -0.238 nan 8.380 nan 0.000 0.498 135 L N 0.045 121.284 121.223 0.028 0.000 2.376 135 L HA 0.425 4.765 4.340 0.001 0.000 0.258 135 L C 0.243 177.120 176.870 0.012 0.000 1.013 135 L CA -1.001 53.858 54.840 0.033 0.000 0.822 135 L CB 1.900 43.972 42.059 0.022 0.000 1.388 135 L HN 0.629 nan 8.230 nan 0.000 0.413 136 S N 0.509 116.219 115.700 0.015 0.000 2.561 136 S HA -0.057 4.414 4.470 0.001 0.000 0.294 136 S C 0.869 175.464 174.600 -0.007 0.000 1.294 136 S CA 0.339 58.543 58.200 0.008 0.000 1.055 136 S CB 0.116 63.325 63.200 0.014 0.000 0.819 136 S HN 0.746 nan 8.310 nan 0.000 0.503 137 N N 2.545 121.245 118.700 0.001 0.000 2.149 137 N HA -0.165 4.576 4.740 0.001 0.000 0.188 137 N C 1.834 177.343 175.510 -0.002 0.000 1.019 137 N CA 1.438 54.490 53.050 0.002 0.000 0.857 137 N CB -0.169 38.323 38.487 0.008 0.000 0.997 137 N HN 0.885 nan 8.380 nan 0.000 0.426 138 E N 1.105 121.302 120.200 -0.005 0.000 2.051 138 E HA -0.182 4.169 4.350 0.001 0.000 0.192 138 E C 1.876 178.456 176.600 -0.034 0.000 0.991 138 E CA 0.977 57.372 56.400 -0.008 0.000 0.799 138 E CB 0.023 29.723 29.700 -0.000 0.000 0.748 138 E HN 0.347 nan 8.360 nan 0.000 0.449 139 I N 0.633 121.159 120.570 -0.074 0.000 2.179 139 I HA -0.270 3.901 4.170 0.001 0.000 0.242 139 I C 2.459 178.500 176.117 -0.128 0.000 1.088 139 I CA 1.253 62.443 61.300 -0.184 0.000 1.357 139 I CB -0.192 37.626 38.000 -0.304 0.000 1.051 139 I HN 0.051 nan 8.210 nan 0.000 0.409 140 K N 0.788 121.147 120.400 -0.068 0.000 2.057 140 K HA -0.225 4.096 4.320 0.001 0.000 0.207 140 K C 2.172 178.822 176.600 0.082 0.000 1.049 140 K CA 1.343 57.632 56.287 0.002 0.000 0.931 140 K CB -0.159 32.340 32.500 -0.000 0.000 0.714 140 K HN 0.188 nan 8.250 nan 0.000 0.440 141 K N 1.375 121.801 120.400 0.043 0.000 2.057 141 K HA -0.204 4.117 4.320 0.001 0.000 0.207 141 K C 2.267 178.900 176.600 0.055 0.000 1.049 141 K CA 1.420 57.737 56.287 0.050 0.000 0.931 141 K CB -0.018 32.498 32.500 0.028 0.000 0.714 141 K HN -0.035 nan 8.250 nan 0.000 0.440 142 R N -0.282 120.242 120.500 0.039 0.000 2.081 142 R HA -0.167 4.174 4.340 0.001 0.000 0.235 142 R C 2.202 178.539 176.300 0.063 0.000 1.131 142 R CA 1.678 57.798 56.100 0.033 0.000 0.960 142 R CB -0.461 29.844 30.300 0.008 0.000 0.856 142 R HN 0.288 nan 8.270 nan 0.000 0.436 143 F N 1.592 121.503 119.950 -0.064 0.000 2.102 143 F HA -0.142 4.385 4.527 0.001 0.000 0.298 143 F C 1.799 177.611 175.800 0.021 0.000 1.105 143 F CA 1.963 59.935 58.000 -0.046 0.000 1.239 143 F CB -0.141 38.801 39.000 -0.097 0.000 0.991 143 F HN 0.093 nan 8.300 nan 0.000 0.474 144 E N -0.047 120.211 120.200 0.097 0.000 2.106 144 E HA -0.239 4.111 4.350 0.001 0.000 0.192 144 E C 2.136 178.755 176.600 0.033 0.000 0.984 144 E CA 1.453 57.878 56.400 0.041 0.000 0.806 144 E CB -0.301 29.473 29.700 0.123 0.000 0.750 144 E HN 0.723 nan 8.360 nan 0.000 0.458 145 E N 0.809 121.024 120.200 0.025 0.000 2.158 145 E HA -0.171 4.180 4.350 0.001 0.000 0.191 145 E C 1.217 177.815 176.600 -0.003 0.000 0.982 145 E CA 0.896 57.308 56.400 0.019 0.000 0.823 145 E CB -0.011 29.698 29.700 0.015 0.000 0.766 145 E HN 0.114 nan 8.360 nan 0.000 0.468 146 D N 0.630 121.013 120.400 -0.029 0.000 2.117 146 D HA -0.137 4.504 4.640 0.001 0.000 0.197 146 D C 1.610 177.887 176.300 -0.038 0.000 0.987 146 D CA 0.874 54.847 54.000 -0.044 0.000 0.829 146 D CB -0.313 40.448 40.800 -0.065 0.000 0.961 146 D HN 0.185 nan 8.370 nan 0.000 0.460 147 F N 1.040 120.859 119.950 -0.218 0.000 2.113 147 F HA -0.082 4.446 4.527 0.001 0.000 0.297 147 F C 2.431 178.259 175.800 0.047 0.000 1.103 147 F CA 1.126 59.034 58.000 -0.154 0.000 1.248 147 F CB -0.210 38.594 39.000 -0.327 0.000 0.999 147 F HN -0.168 nan 8.300 nan 0.000 0.475 148 M N -0.018 119.624 119.600 0.070 0.000 2.159 148 M HA -0.223 4.258 4.480 0.001 0.000 0.263 148 M C 1.445 177.699 176.300 -0.078 0.000 1.063 148 M CA 1.250 56.563 55.300 0.023 0.000 1.110 148 M CB -0.611 32.026 32.600 0.062 0.000 1.374 148 M HN 0.066 nan 8.290 nan 0.000 0.411 149 N N 0.673 119.330 118.700 -0.071 0.000 2.585 149 N HA -0.096 4.645 4.740 0.001 0.000 0.188 149 N C 0.784 176.208 175.510 -0.143 0.000 1.102 149 N CA 0.898 53.894 53.050 -0.090 0.000 0.920 149 N CB -0.235 38.216 38.487 -0.061 0.000 0.963 149 N HN 0.390 nan 8.380 nan 0.000 0.447 150 R N -0.500 119.877 120.500 -0.205 0.000 2.466 150 R HA 0.210 4.551 4.340 0.001 0.000 0.279 150 R C 0.551 176.477 176.300 -0.623 0.000 0.976 150 R CA 0.166 56.092 56.100 -0.292 0.000 1.081 150 R CB 0.306 30.512 30.300 -0.157 0.000 1.215 150 R HN 0.065 nan 8.270 nan 0.000 0.546 151 G N 0.951 109.440 108.800 -0.519 0.000 2.171 151 G HA2 -0.270 3.691 3.960 0.001 0.000 0.238 151 G HA3 -0.270 3.691 3.960 0.001 0.000 0.238 151 G C -0.256 174.183 174.900 -0.768 0.000 1.039 151 G CA -0.374 44.376 45.100 -0.584 0.000 0.759 151 G HN 0.236 nan 8.290 nan 0.000 0.501 152 F N -0.219 119.603 119.950 -0.212 0.000 2.522 152 F HA 0.649 5.176 4.527 0.001 0.000 0.324 152 F C 1.114 176.899 175.800 -0.025 0.000 1.077 152 F CA -1.252 56.660 58.000 -0.148 0.000 0.944 152 F CB 1.297 40.106 39.000 -0.318 0.000 1.175 152 F HN -0.046 nan 8.300 nan 0.000 0.468 153 R N 1.571 122.205 120.500 0.224 0.000 2.643 153 R HA 0.216 4.557 4.340 0.001 0.000 0.270 153 R C 1.050 177.458 176.300 0.180 0.000 1.061 153 R CA -0.396 55.794 56.100 0.150 0.000 1.107 153 R CB 0.611 30.980 30.300 0.116 0.000 0.999 153 R HN 0.723 nan 8.270 nan 0.000 0.460 154 R N 1.481 122.057 120.500 0.126 0.000 2.200 154 R HA -0.194 4.147 4.340 0.001 0.000 0.234 154 R C 1.619 177.979 176.300 0.099 0.000 1.127 154 R CA 1.210 57.379 56.100 0.116 0.000 0.989 154 R CB -0.074 30.272 30.300 0.078 0.000 0.869 154 R HN 0.697 nan 8.270 nan 0.000 0.459 155 E N 0.962 121.217 120.200 0.092 0.000 2.160 155 E HA -0.151 4.199 4.350 0.001 0.000 0.195 155 E C 0.937 177.578 176.600 0.069 0.000 0.991 155 E CA 0.908 57.351 56.400 0.071 0.000 0.810 155 E CB 0.025 29.765 29.700 0.068 0.000 0.742 155 E HN 0.427 nan 8.360 nan 0.000 0.466 156 N N -0.098 118.668 118.700 0.111 0.000 2.383 156 N HA 0.064 4.805 4.740 0.001 0.000 0.192 156 N C -0.376 175.116 175.510 -0.029 0.000 1.141 156 N CA 0.051 53.150 53.050 0.083 0.000 0.851 156 N CB 0.521 39.129 38.487 0.202 0.000 0.976 156 N HN 0.088 nan 8.380 nan 0.000 0.465 157 I N 1.733 122.298 120.570 -0.008 0.000 2.389 157 I HA 0.284 4.454 4.170 0.001 0.000 0.288 157 I C -0.655 175.452 176.117 -0.017 0.000 0.999 157 I CA -0.476 60.782 61.300 -0.070 0.000 1.129 157 I CB 1.830 39.828 38.000 -0.002 0.000 1.288 157 I HN -0.210 nan 8.210 nan 0.000 0.444 158 L N 5.641 126.847 121.223 -0.028 0.000 2.318 158 L HA 0.362 4.703 4.340 0.001 0.000 0.277 158 L C -0.527 176.352 176.870 0.016 0.000 1.008 158 L CA -0.550 54.290 54.840 0.000 0.000 0.846 158 L CB 1.334 43.388 42.059 -0.009 0.000 1.220 158 L HN 0.531 nan 8.230 nan 0.000 0.423 159 D N 4.627 125.045 120.400 0.030 0.000 2.365 159 D HA 0.149 4.790 4.640 0.001 0.000 0.237 159 D C 0.835 177.160 176.300 0.041 0.000 1.190 159 D CA -0.275 53.745 54.000 0.033 0.000 0.867 159 D CB 1.167 41.989 40.800 0.037 0.000 1.050 159 D HN 0.569 nan 8.370 nan 0.000 0.491 160 I N 1.096 121.691 120.570 0.042 0.000 3.875 160 I HA 0.043 4.214 4.170 0.001 0.000 0.329 160 I C 1.554 177.752 176.117 0.135 0.000 1.295 160 I CA -0.290 61.051 61.300 0.068 0.000 1.129 160 I CB -0.051 37.943 38.000 -0.009 0.000 1.008 160 I HN 0.157 nan 8.210 nan 0.000 0.413 161 S N 1.376 117.136 115.700 0.099 0.000 2.387 161 S HA -0.159 4.311 4.470 0.001 0.000 0.230 161 S C 1.592 176.237 174.600 0.075 0.000 1.035 161 S CA 1.350 59.610 58.200 0.101 0.000 1.014 161 S CB -0.369 62.862 63.200 0.052 0.000 0.836 161 S HN 0.554 nan 8.310 nan 0.000 0.466 162 E N 0.714 120.949 120.200 0.058 0.000 2.474 162 E HA 0.335 4.686 4.350 0.001 0.000 0.195 162 E C -0.173 176.446 176.600 0.030 0.000 1.039 162 E CA -0.077 56.340 56.400 0.028 0.000 0.881 162 E CB 0.467 30.178 29.700 0.019 0.000 0.970 162 E HN 0.386 nan 8.360 nan 0.000 0.486 163 V N 2.230 122.192 119.914 0.079 0.000 2.498 163 V HA 0.046 4.167 4.120 0.001 0.000 0.279 163 V C 0.127 176.245 176.094 0.039 0.000 1.048 163 V CA -0.803 61.543 62.300 0.078 0.000 0.967 163 V CB 1.322 33.217 31.823 0.119 0.000 0.988 163 V HN -0.014 nan 8.190 nan 0.000 0.473 164 D N 4.219 124.596 120.400 -0.039 0.000 2.346 164 D HA 0.309 4.949 4.640 0.001 0.000 0.260 164 D C -0.189 176.021 176.300 -0.150 0.000 1.252 164 D CA 0.297 54.212 54.000 -0.143 0.000 0.895 164 D CB 0.104 40.845 40.800 -0.098 0.000 1.097 164 D HN 0.837 nan 8.370 nan 0.000 0.489 165 H N 0.634 119.546 119.070 -0.263 0.000 2.960 165 H HA 0.520 5.077 4.556 0.001 0.000 0.338 165 H C -0.230 174.764 175.328 -0.557 0.000 1.261 165 H CA -1.073 54.674 56.048 -0.502 0.000 1.136 165 H CB -0.140 29.113 29.762 -0.848 0.000 1.875 165 H HN 0.283 nan 8.280 nan 0.000 0.550 166 c N 0.000 118.284 118.600 -0.526 0.000 2.653 166 c HA 0.000 4.571 4.570 0.001 0.000 0.325 166 c CA 0.000 56.161 56.329 -0.280 0.000 1.963 166 c CB 0.000 42.484 42.510 -0.043 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568