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 2r4v_1_A DATA FIRST_RESID 10 DATA SEQUENCE VDPEIELFVK AGSDGESIGN CPFCQRLFMI LWLKGVKFNV TTVDMTXXXX DATA SEQUENCE XXXXXXPGTN PPFLVYNKEL KTDFIKIEEF LEQTLAPPRY PHLSPKYKES DATA SEQUENCE FDVGCNLFAK FSAYIKNTQK EANKNFEKSL LKEFKRLDDY LNTPLLDEID DATA SEQUENCE PDSAEEPPVS RRLFLDGDQL TLADCSLLPK LNIIKVAAKK YRDFDIPAEF DATA SEQUENCE SGVWRYLHNA YAREEFTHTC PEDKEIENTY ANVAKQ 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.148 176.094 0.089 0.000 1.182 10 V CA 0.000 62.327 62.300 0.045 0.000 1.235 10 V CB 0.000 31.844 31.823 0.034 0.000 1.184 11 D N 4.680 125.137 120.400 0.094 0.000 2.340 11 D HA 0.820 5.462 4.640 0.003 0.000 0.243 11 D C -2.221 174.107 176.300 0.047 0.000 0.988 11 D CA -1.043 53.041 54.000 0.140 0.000 0.959 11 D CB 2.601 43.492 40.800 0.151 0.000 1.226 11 D HN 0.569 nan 8.370 nan 0.000 0.509 12 P HA 0.141 nan 4.420 nan 0.000 0.273 12 P C -0.794 176.391 177.300 -0.192 0.000 1.250 12 P CA -0.211 62.780 63.100 -0.181 0.000 0.793 12 P CB 0.759 32.209 31.700 -0.417 0.000 1.011 13 E N 0.723 120.772 120.200 -0.250 0.000 2.115 13 E HA 0.443 4.795 4.350 0.003 0.000 0.282 13 E C -0.371 176.122 176.600 -0.179 0.000 0.987 13 E CA -0.295 56.015 56.400 -0.150 0.000 0.797 13 E CB 0.607 30.253 29.700 -0.090 0.000 1.086 13 E HN 0.347 nan 8.360 nan 0.000 0.397 14 I N 2.494 123.030 120.570 -0.057 0.000 2.478 14 I HA 0.233 4.405 4.170 0.003 0.000 0.287 14 I C -0.423 175.742 176.117 0.080 0.000 1.042 14 I CA -0.547 60.778 61.300 0.041 0.000 1.067 14 I CB 1.929 39.995 38.000 0.109 0.000 1.233 14 I HN 0.469 nan 8.210 nan 0.000 0.431 15 E N 6.140 126.390 120.200 0.084 0.000 2.165 15 E HA 0.455 4.807 4.350 0.003 0.000 0.266 15 E C -1.664 174.936 176.600 -0.000 0.000 0.889 15 E CA -0.880 55.504 56.400 -0.027 0.000 0.756 15 E CB 2.080 31.719 29.700 -0.103 0.000 1.131 15 E HN 0.446 nan 8.360 nan 0.000 0.411 16 L N 5.385 126.545 121.223 -0.105 0.000 2.275 16 L HA 0.474 4.816 4.340 0.003 0.000 0.288 16 L C -1.649 175.021 176.870 -0.333 0.000 1.046 16 L CA -0.087 54.699 54.840 -0.089 0.000 0.805 16 L CB 0.458 42.466 42.059 -0.086 0.000 1.193 16 L HN 0.453 nan 8.230 nan 0.000 0.426 17 F N 5.635 125.383 119.950 -0.337 0.000 2.385 17 F HA 0.562 5.092 4.527 0.005 0.000 0.360 17 F C 0.309 175.818 175.800 -0.485 0.000 1.122 17 F CA -0.507 57.175 58.000 -0.531 0.000 1.090 17 F CB 1.498 39.807 39.000 -1.152 0.000 1.150 17 F HN 0.427 nan 8.300 nan 0.000 0.472 18 V N 0.471 120.283 119.914 -0.171 0.000 3.103 18 V HA 0.584 4.706 4.120 0.003 0.000 0.318 18 V C -0.436 175.637 176.094 -0.035 0.000 1.114 18 V CA -1.383 60.865 62.300 -0.087 0.000 1.020 18 V CB 1.806 33.607 31.823 -0.037 0.000 1.085 18 V HN 0.651 nan 8.190 nan 0.000 0.446 19 K N 1.613 122.018 120.400 0.008 0.000 2.322 19 K HA 0.640 4.962 4.320 0.003 0.000 0.283 19 K C 0.157 176.782 176.600 0.043 0.000 1.042 19 K CA 0.146 56.454 56.287 0.036 0.000 0.958 19 K CB 0.937 33.464 32.500 0.045 0.000 0.984 19 K HN 1.149 nan 8.250 nan 0.000 0.473 20 A N 3.246 126.093 122.820 0.045 0.000 2.322 20 A HA 0.472 4.794 4.320 0.003 0.000 0.269 20 A C 0.487 178.099 177.584 0.047 0.000 1.094 20 A CA -0.076 51.987 52.037 0.044 0.000 0.807 20 A CB 0.772 19.797 19.000 0.041 0.000 1.047 20 A HN 0.903 nan 8.150 nan 0.000 0.487 21 G N -0.467 108.361 108.800 0.047 0.000 2.494 21 G HA2 0.361 4.323 3.960 0.003 0.000 0.270 21 G HA3 0.361 4.323 3.960 0.003 0.000 0.270 21 G C 1.342 176.267 174.900 0.041 0.000 1.423 21 G CA 0.505 45.633 45.100 0.047 0.000 1.055 21 G HN 1.425 nan 8.290 nan 0.000 0.536 22 S N -0.295 115.429 115.700 0.040 0.000 2.400 22 S HA -0.192 4.280 4.470 0.003 0.000 0.232 22 S C 1.618 176.237 174.600 0.031 0.000 1.025 22 S CA 2.039 60.261 58.200 0.036 0.000 0.993 22 S CB -0.365 62.858 63.200 0.037 0.000 0.808 22 S HN 0.653 nan 8.310 nan 0.000 0.478 23 D N 0.558 120.976 120.400 0.030 0.000 2.349 23 D HA 0.206 4.848 4.640 0.003 0.000 0.224 23 D C 1.483 177.798 176.300 0.026 0.000 1.029 23 D CA 0.726 54.741 54.000 0.025 0.000 0.879 23 D CB -0.822 39.992 40.800 0.022 0.000 0.906 23 D HN 0.674 nan 8.370 nan 0.000 0.528 24 G N 0.302 109.120 108.800 0.030 0.000 2.179 24 G HA2 -0.358 3.604 3.960 0.003 0.000 0.260 24 G HA3 -0.358 3.604 3.960 0.003 0.000 0.260 24 G C 0.919 175.836 174.900 0.030 0.000 0.977 24 G CA 0.703 45.822 45.100 0.031 0.000 0.641 24 G HN 0.502 nan 8.290 nan 0.000 0.533 25 E N 0.426 120.641 120.200 0.026 0.000 2.475 25 E HA 0.239 4.591 4.350 0.003 0.000 0.205 25 E C 1.662 178.275 176.600 0.022 0.000 0.822 25 E CA 1.161 57.573 56.400 0.020 0.000 1.240 25 E CB -0.239 29.469 29.700 0.014 0.000 1.222 25 E HN 0.825 nan 8.360 nan 0.000 0.581 26 S N 0.493 116.210 115.700 0.028 0.000 2.587 26 S HA 0.155 4.627 4.470 0.003 0.000 0.260 26 S C 0.748 175.378 174.600 0.049 0.000 1.353 26 S CA -0.537 57.685 58.200 0.036 0.000 0.995 26 S CB 0.103 63.324 63.200 0.035 0.000 0.912 26 S HN 0.218 nan 8.310 nan 0.000 0.568 27 I N 2.341 122.952 120.570 0.069 0.000 2.587 27 I HA 0.231 4.403 4.170 0.003 0.000 0.284 27 I C 1.339 177.505 176.117 0.081 0.000 1.134 27 I CA 0.147 61.504 61.300 0.095 0.000 1.410 27 I CB -0.407 37.681 38.000 0.146 0.000 1.392 27 I HN 0.856 nan 8.210 nan 0.000 0.545 28 G N 4.464 113.310 108.800 0.077 0.000 2.535 28 G HA2 0.124 4.086 3.960 0.003 0.000 0.303 28 G HA3 0.124 4.086 3.960 0.003 0.000 0.303 28 G C -0.300 174.650 174.900 0.083 0.000 1.237 28 G CA -0.603 44.540 45.100 0.071 0.000 0.986 28 G HN 0.629 nan 8.290 nan 0.000 0.494 29 N N -1.283 117.468 118.700 0.084 0.000 2.405 29 N HA 0.257 4.999 4.740 0.003 0.000 0.260 29 N C -1.047 174.514 175.510 0.085 0.000 1.152 29 N CA -0.291 52.819 53.050 0.100 0.000 0.948 29 N CB 0.520 39.081 38.487 0.125 0.000 1.111 29 N HN 0.483 nan 8.380 nan 0.000 0.485 30 C N 8.234 127.583 119.300 0.081 0.000 3.102 30 C HA 0.420 4.882 4.460 0.003 0.000 0.363 30 C C -1.782 173.233 174.990 0.043 0.000 1.048 30 C CA -1.187 57.864 59.018 0.055 0.000 1.330 30 C CB 0.836 28.602 27.740 0.044 0.000 1.771 30 C HN 0.685 nan 8.230 nan 0.000 0.526 31 P HA -0.039 nan 4.420 nan 0.000 0.223 31 P C 1.269 178.528 177.300 -0.068 0.000 1.151 31 P CA 1.102 64.180 63.100 -0.037 0.000 0.787 31 P CB 0.047 31.663 31.700 -0.140 0.000 0.788 32 F N 0.247 120.092 119.950 -0.176 0.000 2.234 32 F HA -0.106 4.423 4.527 0.003 0.000 0.296 32 F C 2.323 178.029 175.800 -0.157 0.000 1.089 32 F CA 0.893 58.755 58.000 -0.230 0.000 1.343 32 F CB -0.400 38.302 39.000 -0.497 0.000 1.040 32 F HN -0.064 nan 8.300 nan 0.000 0.498 33 C N -0.200 119.153 119.300 0.088 0.000 2.413 33 C HA -0.245 4.217 4.460 0.003 0.000 0.277 33 C C 2.731 177.810 174.990 0.149 0.000 1.228 33 C CA 1.483 60.560 59.018 0.099 0.000 1.731 33 C CB -1.327 26.457 27.740 0.075 0.000 2.042 33 C HN 0.535 nan 8.230 nan 0.000 0.468 34 Q N 0.732 120.611 119.800 0.130 0.000 2.096 34 Q HA -0.235 4.107 4.340 0.003 0.000 0.204 34 Q C 2.517 178.573 176.000 0.093 0.000 0.982 34 Q CA 1.536 57.435 55.803 0.160 0.000 0.850 34 Q CB -0.266 28.534 28.738 0.103 0.000 0.901 34 Q HN 0.650 nan 8.270 nan 0.000 0.422 35 R N 0.096 120.568 120.500 -0.046 0.000 2.094 35 R HA -0.185 4.156 4.340 0.003 0.000 0.239 35 R C 2.239 178.504 176.300 -0.059 0.000 1.137 35 R CA 1.781 57.790 56.100 -0.151 0.000 0.943 35 R CB -0.392 29.641 30.300 -0.445 0.000 0.850 35 R HN 0.342 nan 8.270 nan 0.000 0.433 36 L N -0.275 120.943 121.223 -0.008 0.000 2.093 36 L HA -0.150 4.192 4.340 0.003 0.000 0.208 36 L C 2.498 179.446 176.870 0.129 0.000 1.085 36 L CA 1.291 56.171 54.840 0.067 0.000 0.755 36 L CB -0.526 41.606 42.059 0.122 0.000 0.904 36 L HN 0.274 nan 8.230 nan 0.000 0.435 37 F N 0.329 120.300 119.950 0.036 0.000 2.095 37 F HA -0.312 4.217 4.527 0.003 0.000 0.298 37 F C 2.621 178.530 175.800 0.181 0.000 1.104 37 F CA 1.203 59.282 58.000 0.132 0.000 1.232 37 F CB 0.082 39.204 39.000 0.204 0.000 0.987 37 F HN 0.004 nan 8.300 nan 0.000 0.475 38 M N 0.133 119.909 119.600 0.293 0.000 2.086 38 M HA -0.248 4.234 4.480 0.003 0.000 0.261 38 M C 2.134 178.502 176.300 0.115 0.000 1.067 38 M CA 1.717 57.097 55.300 0.134 0.000 1.116 38 M CB -0.518 32.077 32.600 -0.007 0.000 1.348 38 M HN 0.198 nan 8.290 nan 0.000 0.407 39 I N 0.345 120.950 120.570 0.058 0.000 2.163 39 I HA -0.341 3.831 4.170 0.003 0.000 0.243 39 I C 2.261 178.379 176.117 0.002 0.000 1.085 39 I CA 1.437 62.749 61.300 0.020 0.000 1.347 39 I CB -0.338 37.663 38.000 0.002 0.000 1.044 39 I HN 0.289 nan 8.210 nan 0.000 0.408 40 L N -0.945 120.215 121.223 -0.105 0.000 2.056 40 L HA -0.231 4.111 4.340 0.003 0.000 0.207 40 L C 2.481 179.290 176.870 -0.101 0.000 1.078 40 L CA 1.089 55.682 54.840 -0.411 0.000 0.749 40 L CB -0.681 40.610 42.059 -1.279 0.000 0.901 40 L HN 0.484 nan 8.230 nan 0.000 0.433 41 W N 1.070 122.387 121.300 0.029 0.000 2.335 41 W HA -0.195 4.462 4.660 -0.005 0.000 0.311 41 W C 2.210 178.819 176.519 0.149 0.000 1.213 41 W CA 1.453 58.979 57.345 0.302 0.000 1.274 41 W CB -0.505 29.132 29.460 0.296 0.000 1.148 41 W HN 0.083 nan 8.180 nan 0.000 0.498 42 L N 0.702 122.120 121.223 0.325 0.000 2.291 42 L HA -0.171 4.171 4.340 0.003 0.000 0.214 42 L C 2.469 179.437 176.870 0.164 0.000 1.120 42 L CA 0.871 55.811 54.840 0.166 0.000 0.799 42 L CB -0.729 41.352 42.059 0.037 0.000 0.925 42 L HN -0.264 nan 8.230 nan 0.000 0.446 43 K N 0.387 120.881 120.400 0.156 0.000 2.283 43 K HA -0.022 4.299 4.320 0.003 0.000 0.202 43 K C 1.524 178.292 176.600 0.280 0.000 1.048 43 K CA 0.977 57.359 56.287 0.159 0.000 0.948 43 K CB -0.335 32.181 32.500 0.028 0.000 0.742 43 K HN 0.410 nan 8.250 nan 0.000 0.458 44 G N 1.238 110.214 108.800 0.294 0.000 2.148 44 G HA2 -0.246 3.716 3.960 0.003 0.000 0.254 44 G HA3 -0.246 3.716 3.960 0.003 0.000 0.254 44 G C 0.182 175.290 174.900 0.346 0.000 0.981 44 G CA 0.466 45.752 45.100 0.310 0.000 0.670 44 G HN 0.251 nan 8.290 nan 0.000 0.528 45 V N 0.204 120.311 119.914 0.323 0.000 2.785 45 V HA 0.554 4.676 4.120 0.003 0.000 0.300 45 V C 0.915 177.203 176.094 0.324 0.000 1.062 45 V CA -0.592 61.881 62.300 0.288 0.000 1.029 45 V CB 1.092 32.904 31.823 -0.019 0.000 1.024 45 V HN 0.302 nan 8.190 nan 0.000 0.477 46 K N 5.617 126.158 120.400 0.235 0.000 2.298 46 K HA 0.488 4.810 4.320 0.003 0.000 0.280 46 K C -0.865 175.888 176.600 0.256 0.000 1.032 46 K CA 0.241 56.623 56.287 0.159 0.000 0.958 46 K CB 0.605 33.145 32.500 0.067 0.000 0.978 46 K HN 0.597 nan 8.250 nan 0.000 0.472 47 F N -1.093 118.816 119.950 -0.068 0.000 2.719 47 F HA 0.373 4.903 4.527 0.005 0.000 0.309 47 F C -1.338 174.377 175.800 -0.141 0.000 1.138 47 F CA -1.235 56.711 58.000 -0.091 0.000 0.943 47 F CB 1.151 40.109 39.000 -0.069 0.000 1.304 47 F HN 0.366 nan 8.300 nan 0.000 0.445 48 N N 0.572 119.193 118.700 -0.131 0.000 2.384 48 N HA 0.751 5.493 4.740 0.003 0.000 0.301 48 N C -1.826 173.531 175.510 -0.255 0.000 1.133 48 N CA -1.131 51.754 53.050 -0.276 0.000 0.853 48 N CB 2.709 41.070 38.487 -0.211 0.000 1.241 48 N HN 0.439 nan 8.380 nan 0.000 0.502 49 V N 1.211 120.907 119.914 -0.364 0.000 2.487 49 V HA 0.416 4.538 4.120 0.003 0.000 0.298 49 V C -0.364 175.501 176.094 -0.381 0.000 1.028 49 V CA -0.434 61.620 62.300 -0.410 0.000 0.860 49 V CB 1.696 33.167 31.823 -0.587 0.000 0.991 49 V HN 0.669 nan 8.190 nan 0.000 0.427 50 T N 3.027 117.293 114.554 -0.480 0.000 2.807 50 T HA 0.510 4.862 4.350 0.003 0.000 0.279 50 T C 0.104 174.655 174.700 -0.249 0.000 0.993 50 T CA -0.428 61.436 62.100 -0.393 0.000 0.970 50 T CB 1.508 70.024 68.868 -0.587 0.000 0.950 50 T HN 0.892 nan 8.240 nan 0.000 0.441 51 T N 0.202 114.689 114.554 -0.112 0.000 2.882 51 T HA 0.656 5.008 4.350 0.003 0.000 0.287 51 T C -0.224 174.496 174.700 0.033 0.000 0.992 51 T CA -0.679 61.400 62.100 -0.035 0.000 1.076 51 T CB 0.789 69.651 68.868 -0.009 0.000 0.961 51 T HN 0.267 nan 8.240 nan 0.000 0.490 52 V N 3.100 123.050 119.914 0.062 0.000 2.384 52 V HA 0.334 4.455 4.120 0.003 0.000 0.287 52 V C -0.043 176.103 176.094 0.087 0.000 1.020 52 V CA -0.916 61.452 62.300 0.114 0.000 0.850 52 V CB 1.387 33.306 31.823 0.160 0.000 0.987 52 V HN 0.996 nan 8.190 nan 0.000 0.436 53 D N 5.064 125.512 120.400 0.080 0.000 2.325 53 D HA 0.199 4.841 4.640 0.003 0.000 0.251 53 D C 0.704 177.043 176.300 0.066 0.000 1.196 53 D CA -0.267 53.771 54.000 0.062 0.000 0.866 53 D CB 1.337 42.168 40.800 0.052 0.000 1.101 53 D HN 0.304 nan 8.370 nan 0.000 0.476 54 M N 2.096 121.733 119.600 0.061 0.000 2.556 54 M HA 0.009 4.491 4.480 0.003 0.000 0.245 54 M C 1.044 177.370 176.300 0.043 0.000 1.128 54 M CA 0.224 55.559 55.300 0.059 0.000 1.069 54 M CB -0.961 31.674 32.600 0.059 0.000 1.469 54 M HN 0.393 nan 8.290 nan 0.000 0.494 67 G N -0.224 108.330 108.800 -0.411 0.000 2.627 67 G HA2 0.113 4.075 3.960 0.003 0.000 0.214 67 G HA3 0.113 4.075 3.960 0.003 0.000 0.214 67 G C -0.166 174.573 174.900 -0.269 0.000 1.331 67 G CA 0.376 45.229 45.100 -0.411 0.000 0.891 67 G HN 0.689 nan 8.290 nan 0.000 0.539 68 T N -0.596 113.859 114.554 -0.166 0.000 2.960 68 T HA 0.508 4.860 4.350 0.003 0.000 0.279 68 T C 0.977 175.726 174.700 0.082 0.000 1.171 68 T CA 0.377 62.456 62.100 -0.034 0.000 0.952 68 T CB 0.117 68.983 68.868 -0.003 0.000 2.127 68 T HN 0.742 nan 8.240 nan 0.000 0.573 69 N N 2.530 121.310 118.700 0.133 0.000 2.292 69 N HA 0.140 4.881 4.740 0.003 0.000 0.242 69 N C -2.389 173.306 175.510 0.307 0.000 1.243 69 N CA -0.598 52.567 53.050 0.192 0.000 0.851 69 N CB 0.021 38.599 38.487 0.151 0.000 1.093 69 N HN 0.399 nan 8.380 nan 0.000 0.450 70 P HA 0.224 nan 4.420 nan 0.000 0.272 70 P C -2.415 174.914 177.300 0.048 0.000 1.240 70 P CA -0.845 62.366 63.100 0.185 0.000 0.791 70 P CB -0.078 31.626 31.700 0.007 0.000 0.978 71 P HA 0.363 nan 4.420 nan 0.000 0.284 71 P C -1.193 176.240 177.300 0.222 0.000 1.258 71 P CA -0.217 62.891 63.100 0.013 0.000 0.824 71 P CB 0.621 32.338 31.700 0.029 0.000 1.038 72 F N 0.084 120.137 119.950 0.171 0.000 2.650 72 F HA 0.821 5.351 4.527 0.005 0.000 0.320 72 F C -1.474 174.458 175.800 0.220 0.000 1.091 72 F CA -1.547 56.535 58.000 0.137 0.000 0.962 72 F CB 1.277 40.287 39.000 0.016 0.000 1.363 72 F HN 0.181 nan 8.300 nan 0.000 0.482 73 L N 1.492 122.942 121.223 0.378 0.000 2.431 73 L HA 0.823 5.165 4.340 0.003 0.000 0.266 73 L C -1.765 175.290 176.870 0.308 0.000 0.978 73 L CA -0.686 54.345 54.840 0.318 0.000 0.822 73 L CB 2.274 44.457 42.059 0.206 0.000 1.310 73 L HN 0.644 nan 8.230 nan 0.000 0.409 74 V N 4.484 124.610 119.914 0.354 0.000 2.417 74 V HA 0.409 4.531 4.120 0.003 0.000 0.291 74 V C -1.300 174.942 176.094 0.246 0.000 1.024 74 V CA -0.432 62.028 62.300 0.267 0.000 0.861 74 V CB 1.401 33.402 31.823 0.296 0.000 0.985 74 V HN 0.667 nan 8.190 nan 0.000 0.436 75 Y N 4.718 125.059 120.300 0.067 0.000 2.329 75 Y HA 0.403 4.955 4.550 0.003 0.000 0.328 75 Y C 0.625 176.568 175.900 0.072 0.000 0.992 75 Y CA -0.793 57.353 58.100 0.076 0.000 1.151 75 Y CB 1.187 39.681 38.460 0.057 0.000 1.150 75 Y HN 0.768 nan 8.280 nan 0.000 0.450 76 N N 5.666 124.278 118.700 -0.148 0.000 2.699 76 N HA -0.291 4.451 4.740 0.003 0.000 0.256 76 N C 0.050 175.587 175.510 0.044 0.000 0.993 76 N CA 1.637 54.659 53.050 -0.046 0.000 0.759 76 N CB -0.622 37.865 38.487 0.001 0.000 0.906 76 N HN 0.947 nan 8.380 nan 0.000 0.541 77 K N -2.819 117.610 120.400 0.048 0.000 3.587 77 K HA -0.212 4.110 4.320 0.003 0.000 0.294 77 K C -0.688 175.948 176.600 0.059 0.000 1.279 77 K CA 1.343 57.662 56.287 0.054 0.000 1.004 77 K CB -0.527 31.995 32.500 0.038 0.000 1.276 77 K HN 0.418 nan 8.250 nan 0.000 0.459 78 E N 1.274 121.521 120.200 0.078 0.000 2.156 78 E HA 0.184 4.536 4.350 0.003 0.000 0.279 78 E C -0.418 176.206 176.600 0.040 0.000 0.965 78 E CA -0.702 55.727 56.400 0.049 0.000 0.789 78 E CB 1.355 31.083 29.700 0.046 0.000 1.098 78 E HN 0.070 nan 8.360 nan 0.000 0.397 79 L N 3.192 124.416 121.223 0.001 0.000 2.367 79 L HA 0.159 4.501 4.340 0.003 0.000 0.275 79 L C -0.534 176.309 176.870 -0.045 0.000 1.129 79 L CA 0.336 55.169 54.840 -0.013 0.000 0.839 79 L CB 0.197 42.211 42.059 -0.076 0.000 1.133 79 L HN 0.311 nan 8.230 nan 0.000 0.453 80 K N 3.085 123.478 120.400 -0.012 0.000 2.463 80 K HA 0.419 4.741 4.320 0.003 0.000 0.255 80 K C 0.340 176.963 176.600 0.037 0.000 0.942 80 K CA 0.134 56.392 56.287 -0.049 0.000 0.814 80 K CB 1.678 34.098 32.500 -0.134 0.000 1.122 80 K HN 0.732 nan 8.250 nan 0.000 0.425 81 T N -2.828 111.715 114.554 -0.018 0.000 2.978 81 T HA 0.024 4.376 4.350 0.003 0.000 0.248 81 T C 0.496 175.165 174.700 -0.052 0.000 1.018 81 T CA -0.087 62.021 62.100 0.013 0.000 1.026 81 T CB 0.097 68.911 68.868 -0.091 0.000 1.032 81 T HN 0.323 nan 8.240 nan 0.000 0.485 82 D N 2.021 122.340 120.400 -0.135 0.000 2.348 82 D HA 0.180 4.822 4.640 0.003 0.000 0.259 82 D C 0.590 176.758 176.300 -0.220 0.000 1.296 82 D CA -0.965 52.870 54.000 -0.275 0.000 0.931 82 D CB 0.217 40.894 40.800 -0.204 0.000 1.067 82 D HN 0.389 nan 8.370 nan 0.000 0.503 83 F N 2.589 122.434 119.950 -0.174 0.000 2.615 83 F HA 0.173 4.703 4.527 0.005 0.000 0.297 83 F C 1.775 177.511 175.800 -0.107 0.000 1.124 83 F CA -0.273 57.612 58.000 -0.192 0.000 1.451 83 F CB -0.818 37.949 39.000 -0.389 0.000 1.103 83 F HN 0.240 nan 8.300 nan 0.000 0.569 84 I N 1.171 121.727 120.570 -0.024 0.000 2.226 84 I HA -0.256 3.916 4.170 0.003 0.000 0.245 84 I C 2.328 178.523 176.117 0.131 0.000 1.100 84 I CA 1.527 62.928 61.300 0.169 0.000 1.374 84 I CB -0.384 37.635 38.000 0.032 0.000 1.057 84 I HN 0.074 nan 8.210 nan 0.000 0.413 85 K N 0.347 120.765 120.400 0.030 0.000 2.147 85 K HA -0.125 4.197 4.320 0.003 0.000 0.205 85 K C 2.026 178.687 176.600 0.102 0.000 1.049 85 K CA 1.264 57.574 56.287 0.040 0.000 0.936 85 K CB -0.161 32.325 32.500 -0.025 0.000 0.722 85 K HN 0.336 nan 8.250 nan 0.000 0.446 86 I N 1.241 121.889 120.570 0.130 0.000 2.179 86 I HA -0.294 3.878 4.170 0.003 0.000 0.242 86 I C 2.689 178.941 176.117 0.225 0.000 1.088 86 I CA 1.336 62.736 61.300 0.167 0.000 1.357 86 I CB -0.270 37.857 38.000 0.211 0.000 1.051 86 I HN 0.281 nan 8.210 nan 0.000 0.409 87 E N 1.464 121.814 120.200 0.250 0.000 2.038 87 E HA -0.289 4.063 4.350 0.003 0.000 0.195 87 E C 1.986 178.666 176.600 0.133 0.000 1.000 87 E CA 1.850 58.363 56.400 0.187 0.000 0.803 87 E CB -0.048 29.766 29.700 0.190 0.000 0.750 87 E HN 0.508 nan 8.360 nan 0.000 0.448 88 E N -0.388 119.886 120.200 0.123 0.000 2.150 88 E HA -0.159 4.193 4.350 0.003 0.000 0.193 88 E C 1.856 178.501 176.600 0.075 0.000 0.985 88 E CA 0.949 57.395 56.400 0.077 0.000 0.814 88 E CB -0.253 29.480 29.700 0.054 0.000 0.752 88 E HN 0.348 nan 8.360 nan 0.000 0.466 89 F N 1.541 121.470 119.950 -0.034 0.000 2.075 89 F HA -0.177 4.352 4.527 0.002 0.000 0.297 89 F C 1.876 177.608 175.800 -0.112 0.000 1.113 89 F CA 1.301 59.248 58.000 -0.088 0.000 1.218 89 F CB -0.106 38.819 39.000 -0.127 0.000 0.984 89 F HN -0.103 nan 8.300 nan 0.000 0.472 90 L N 0.214 121.476 121.223 0.066 0.000 2.012 90 L HA -0.228 4.114 4.340 0.003 0.000 0.210 90 L C 2.508 179.313 176.870 -0.108 0.000 1.073 90 L CA 1.918 56.727 54.840 -0.052 0.000 0.748 90 L CB -0.925 41.169 42.059 0.059 0.000 0.891 90 L HN 0.217 nan 8.230 nan 0.000 0.431 91 E N 0.173 120.355 120.200 -0.030 0.000 2.077 91 E HA -0.250 4.102 4.350 0.003 0.000 0.193 91 E C 2.147 178.755 176.600 0.013 0.000 0.989 91 E CA 1.569 57.978 56.400 0.014 0.000 0.800 91 E CB -0.042 29.683 29.700 0.043 0.000 0.746 91 E HN 0.397 nan 8.360 nan 0.000 0.452 92 Q N -0.801 118.956 119.800 -0.071 0.000 2.033 92 Q HA -0.063 4.279 4.340 0.003 0.000 0.196 92 Q C 2.168 178.081 176.000 -0.144 0.000 0.970 92 Q CA 1.903 57.657 55.803 -0.082 0.000 0.828 92 Q CB -0.024 28.637 28.738 -0.128 0.000 0.895 92 Q HN 0.336 nan 8.270 nan 0.000 0.440 93 T N 1.511 115.835 114.554 -0.384 0.000 2.674 93 T HA -0.083 4.269 4.350 0.003 0.000 0.265 93 T C 0.770 175.351 174.700 -0.199 0.000 1.039 93 T CA 0.802 62.629 62.100 -0.456 0.000 1.150 93 T CB -0.171 68.056 68.868 -1.068 0.000 0.864 93 T HN 0.145 nan 8.240 nan 0.000 0.427 94 L N 2.026 123.126 121.223 -0.204 0.000 2.404 94 L HA 0.491 4.833 4.340 0.003 0.000 0.277 94 L C 0.245 177.148 176.870 0.055 0.000 1.184 94 L CA -0.833 53.903 54.840 -0.173 0.000 1.013 94 L CB -0.437 41.379 42.059 -0.406 0.000 1.318 94 L HN 0.174 nan 8.230 nan 0.000 0.435 95 A N 4.805 127.720 122.820 0.158 0.000 2.387 95 A HA 0.941 5.263 4.320 0.003 0.000 0.303 95 A C -2.580 175.007 177.584 0.006 0.000 1.145 95 A CA -1.799 50.264 52.037 0.042 0.000 0.801 95 A CB 1.255 20.301 19.000 0.076 0.000 1.342 95 A HN 0.266 nan 8.150 nan 0.000 0.440 96 P HA 0.173 nan 4.420 nan 0.000 0.271 96 P C -1.666 175.589 177.300 -0.075 0.000 1.244 96 P CA -0.740 62.268 63.100 -0.153 0.000 0.793 96 P CB -0.034 31.536 31.700 -0.216 0.000 0.984 97 P HA -0.022 nan 4.420 nan 0.000 0.223 97 P C 1.141 178.344 177.300 -0.160 0.000 1.151 97 P CA 1.277 64.317 63.100 -0.100 0.000 0.787 97 P CB 0.200 31.855 31.700 -0.076 0.000 0.788 98 R N -1.118 119.240 120.500 -0.236 0.000 2.075 98 R HA -0.020 4.322 4.340 0.003 0.000 0.232 98 R C 0.484 176.351 176.300 -0.722 0.000 1.126 98 R CA 1.142 56.916 56.100 -0.544 0.000 0.963 98 R CB -0.366 29.484 30.300 -0.749 0.000 0.858 98 R HN 0.321 nan 8.270 nan 0.000 0.435 99 Y N -0.570 119.706 120.300 -0.040 0.000 2.545 99 Y HA 0.411 4.962 4.550 0.002 0.000 0.348 99 Y C -2.344 173.502 175.900 -0.090 0.000 1.002 99 Y CA -3.695 54.385 58.100 -0.032 0.000 1.039 99 Y CB 1.210 39.668 38.460 -0.003 0.000 1.271 99 Y HN -0.143 nan 8.280 nan 0.000 0.467 100 P HA 0.118 nan 4.420 nan 0.000 0.279 100 P C -0.979 176.333 177.300 0.020 0.000 1.239 100 P CA -0.114 62.988 63.100 0.004 0.000 0.789 100 P CB 0.622 32.350 31.700 0.046 0.000 0.933 101 H N 1.262 120.361 119.070 0.049 0.000 2.848 101 H HA 0.109 4.667 4.556 0.003 0.000 0.341 101 H C 1.137 176.477 175.328 0.020 0.000 1.060 101 H CA -0.295 55.771 56.048 0.029 0.000 1.444 101 H CB 0.510 30.282 29.762 0.015 0.000 1.446 101 H HN 0.317 nan 8.280 nan 0.000 0.583 102 L N 1.600 122.912 121.223 0.149 0.000 2.693 102 L HA 0.129 4.471 4.340 0.003 0.000 0.235 102 L C 0.401 177.294 176.870 0.038 0.000 1.127 102 L CA -0.008 54.873 54.840 0.070 0.000 0.914 102 L CB 0.402 42.490 42.059 0.049 0.000 1.193 102 L HN 0.462 nan 8.230 nan 0.000 0.502 103 S N 2.016 117.750 115.700 0.056 0.000 2.558 103 S HA 0.114 4.586 4.470 0.003 0.000 0.288 103 S C -2.023 172.546 174.600 -0.052 0.000 1.318 103 S CA -0.754 57.465 58.200 0.031 0.000 1.056 103 S CB 0.203 63.423 63.200 0.033 0.000 0.853 103 S HN 0.082 nan 8.310 nan 0.000 0.505 104 P HA 0.172 nan 4.420 nan 0.000 0.272 104 P C 0.367 177.577 177.300 -0.151 0.000 1.223 104 P CA -0.433 62.550 63.100 -0.195 0.000 0.784 104 P CB 0.781 32.241 31.700 -0.399 0.000 0.923 105 K N 1.780 122.064 120.400 -0.193 0.000 2.057 105 K HA -0.109 4.213 4.320 0.003 0.000 0.207 105 K C 0.027 176.345 176.600 -0.470 0.000 1.049 105 K CA 1.384 57.442 56.287 -0.382 0.000 0.931 105 K CB -0.214 31.950 32.500 -0.561 0.000 0.714 105 K HN 0.468 nan 8.250 nan 0.000 0.440 106 Y N 0.380 120.661 120.300 -0.031 0.000 2.341 106 Y HA 0.201 4.752 4.550 0.003 0.000 0.338 106 Y C 0.789 176.670 175.900 -0.032 0.000 0.965 106 Y CA -0.870 57.228 58.100 -0.004 0.000 1.108 106 Y CB 1.775 40.261 38.460 0.044 0.000 1.180 106 Y HN -0.146 nan 8.280 nan 0.000 0.458 107 K N 1.686 122.173 120.400 0.145 0.000 2.103 107 K HA -0.227 4.095 4.320 0.003 0.000 0.207 107 K C 0.788 177.435 176.600 0.079 0.000 1.048 107 K CA 2.093 58.462 56.287 0.137 0.000 0.930 107 K CB 0.198 32.781 32.500 0.137 0.000 0.716 107 K HN 0.799 nan 8.250 nan 0.000 0.444 108 E N 0.405 120.628 120.200 0.037 0.000 2.273 108 E HA -0.146 4.206 4.350 0.003 0.000 0.198 108 E C 1.831 178.199 176.600 -0.388 0.000 1.002 108 E CA 1.456 57.767 56.400 -0.149 0.000 0.828 108 E CB -0.032 29.595 29.700 -0.122 0.000 0.747 108 E HN 0.255 nan 8.360 nan 0.000 0.491 109 S N -0.152 115.441 115.700 -0.178 0.000 2.382 109 S HA -0.116 4.356 4.470 0.003 0.000 0.228 109 S C 1.572 176.024 174.600 -0.248 0.000 1.027 109 S CA 0.915 58.994 58.200 -0.202 0.000 0.991 109 S CB -0.281 62.872 63.200 -0.080 0.000 0.823 109 S HN 0.267 nan 8.310 nan 0.000 0.469 110 F N 1.909 121.797 119.950 -0.103 0.000 2.074 110 F HA -0.082 4.447 4.527 0.003 0.000 0.293 110 F C 2.439 178.158 175.800 -0.135 0.000 1.116 110 F CA 0.757 58.698 58.000 -0.099 0.000 1.212 110 F CB -0.339 38.624 39.000 -0.061 0.000 0.998 110 F HN 0.077 nan 8.300 nan 0.000 0.471 111 D N 0.246 120.688 120.400 0.069 0.000 2.133 111 D HA -0.142 4.500 4.640 0.003 0.000 0.195 111 D C 0.879 177.113 176.300 -0.110 0.000 0.997 111 D CA 0.696 54.679 54.000 -0.028 0.000 0.840 111 D CB -0.757 40.009 40.800 -0.057 0.000 0.947 111 D HN -0.013 nan 8.370 nan 0.000 0.452 112 V N -0.109 119.662 119.914 -0.239 0.000 2.740 112 V HA 0.304 4.426 4.120 0.003 0.000 0.303 112 V C 1.516 177.511 176.094 -0.166 0.000 1.054 112 V CA 1.139 63.272 62.300 -0.280 0.000 1.106 112 V CB 0.848 32.346 31.823 -0.541 0.000 0.957 112 V HN 0.618 nan 8.190 nan 0.000 0.486 113 G N 4.015 112.731 108.800 -0.141 0.000 2.196 113 G HA2 -0.381 3.581 3.960 0.003 0.000 0.268 113 G HA3 -0.381 3.581 3.960 0.003 0.000 0.268 113 G C 1.151 176.016 174.900 -0.058 0.000 0.975 113 G CA 1.121 46.154 45.100 -0.112 0.000 0.648 113 G HN 1.840 nan 8.290 nan 0.000 0.538 114 C N -1.135 118.140 119.300 -0.042 0.000 2.419 114 C HA 0.157 4.619 4.460 0.003 0.000 0.283 114 C C 2.045 177.043 174.990 0.013 0.000 1.373 114 C CA 1.506 60.521 59.018 -0.006 0.000 1.781 114 C CB -1.197 26.538 27.740 -0.008 0.000 1.886 114 C HN 0.584 nan 8.230 nan 0.000 0.520 115 N N 0.345 119.039 118.700 -0.010 0.000 2.254 115 N HA 0.155 4.897 4.740 0.003 0.000 0.190 115 N C 1.410 176.920 175.510 0.001 0.000 1.107 115 N CA 0.024 53.078 53.050 0.007 0.000 0.869 115 N CB 0.013 38.493 38.487 -0.012 0.000 0.983 115 N HN 0.388 nan 8.380 nan 0.000 0.487 116 L N 0.452 121.649 121.223 -0.044 0.000 1.990 116 L HA -0.121 4.221 4.340 0.003 0.000 0.213 116 L C 1.775 178.648 176.870 0.005 0.000 1.072 116 L CA 1.683 56.451 54.840 -0.119 0.000 0.755 116 L CB -0.538 41.378 42.059 -0.238 0.000 0.889 116 L HN 0.113 nan 8.230 nan 0.000 0.432 117 F N -0.085 119.851 119.950 -0.023 0.000 2.134 117 F HA -0.183 4.345 4.527 0.002 0.000 0.299 117 F C 2.314 178.226 175.800 0.187 0.000 1.097 117 F CA 1.409 59.470 58.000 0.102 0.000 1.264 117 F CB -0.559 38.500 39.000 0.099 0.000 1.001 117 F HN 0.175 nan 8.300 nan 0.000 0.479 118 A N 0.052 122.987 122.820 0.192 0.000 1.933 118 A HA -0.172 4.150 4.320 0.003 0.000 0.218 118 A C 2.236 179.836 177.584 0.026 0.000 1.175 118 A CA 1.506 53.605 52.037 0.103 0.000 0.628 118 A CB -0.486 18.581 19.000 0.111 0.000 0.814 118 A HN 0.219 nan 8.150 nan 0.000 0.444 119 K N -0.762 119.651 120.400 0.023 0.000 2.097 119 K HA -0.087 4.235 4.320 0.003 0.000 0.205 119 K C 1.675 178.273 176.600 -0.004 0.000 1.050 119 K CA 1.351 57.649 56.287 0.018 0.000 0.938 119 K CB -0.875 31.613 32.500 -0.019 0.000 0.718 119 K HN 0.608 nan 8.250 nan 0.000 0.442 120 F N 2.185 122.007 119.950 -0.213 0.000 2.134 120 F HA -0.167 4.363 4.527 0.004 0.000 0.299 120 F C 1.993 177.677 175.800 -0.194 0.000 1.097 120 F CA 1.376 59.230 58.000 -0.243 0.000 1.264 120 F CB -0.308 38.474 39.000 -0.362 0.000 1.001 120 F HN -0.101 nan 8.300 nan 0.000 0.479 121 S N 0.750 116.127 115.700 -0.539 0.000 2.382 121 S HA -0.144 4.328 4.470 0.003 0.000 0.228 121 S C 2.325 176.698 174.600 -0.380 0.000 1.027 121 S CA 1.051 58.919 58.200 -0.552 0.000 0.991 121 S CB -0.859 62.203 63.200 -0.231 0.000 0.823 121 S HN 0.583 nan 8.310 nan 0.000 0.469 122 A N 0.675 123.362 122.820 -0.222 0.000 1.898 122 A HA -0.083 4.239 4.320 0.003 0.000 0.216 122 A C 1.963 179.221 177.584 -0.543 0.000 1.181 122 A CA 1.506 53.415 52.037 -0.214 0.000 0.620 122 A CB -0.960 18.102 19.000 0.103 0.000 0.819 122 A HN 0.634 nan 8.150 nan 0.000 0.442 123 Y N -0.390 119.603 120.300 -0.511 0.000 2.181 123 Y HA -0.143 4.409 4.550 0.002 0.000 0.288 123 Y C 1.893 177.460 175.900 -0.556 0.000 1.146 123 Y CA 1.892 59.679 58.100 -0.522 0.000 1.164 123 Y CB -0.222 38.116 38.460 -0.203 0.000 0.982 123 Y HN 0.220 nan 8.280 nan 0.000 0.515 124 I N 1.427 121.600 120.570 -0.660 0.000 2.761 124 I HA -0.148 4.024 4.170 0.003 0.000 0.261 124 I C 2.138 177.944 176.117 -0.518 0.000 1.198 124 I CA 1.418 62.283 61.300 -0.726 0.000 1.482 124 I CB -0.524 36.859 38.000 -1.028 0.000 1.100 124 I HN 0.443 nan 8.210 nan 0.000 0.445 125 K N -0.031 120.091 120.400 -0.463 0.000 2.353 125 K HA 0.030 4.352 4.320 0.003 0.000 0.195 125 K C 0.699 177.089 176.600 -0.350 0.000 1.031 125 K CA -0.186 55.905 56.287 -0.326 0.000 1.079 125 K CB -0.477 31.889 32.500 -0.224 0.000 0.857 125 K HN 0.291 nan 8.250 nan 0.000 0.535 126 N N 2.260 120.645 118.700 -0.525 0.000 2.411 126 N HA -0.072 4.670 4.740 0.003 0.000 0.265 126 N C 0.093 175.435 175.510 -0.281 0.000 1.266 126 N CA 0.787 53.533 53.050 -0.506 0.000 0.889 126 N CB 0.879 38.848 38.487 -0.863 0.000 1.069 126 N HN 0.336 nan 8.380 nan 0.000 0.476 127 T N 0.447 114.902 114.554 -0.164 0.000 3.069 127 T HA 0.083 4.435 4.350 0.003 0.000 0.252 127 T C 0.408 175.076 174.700 -0.054 0.000 1.053 127 T CA -0.024 62.012 62.100 -0.106 0.000 0.964 127 T CB 0.147 68.966 68.868 -0.083 0.000 1.005 127 T HN 0.523 nan 8.240 nan 0.000 0.532 128 Q N 1.109 120.894 119.800 -0.026 0.000 2.398 128 Q HA 0.377 4.719 4.340 0.003 0.000 0.251 128 Q C 0.707 176.729 176.000 0.037 0.000 0.999 128 Q CA -0.426 55.390 55.803 0.022 0.000 0.874 128 Q CB 1.490 30.266 28.738 0.063 0.000 1.215 128 Q HN 0.278 nan 8.270 nan 0.000 0.470 129 K N 1.570 121.984 120.400 0.023 0.000 2.152 129 K HA -0.214 4.108 4.320 0.003 0.000 0.206 129 K C 0.895 177.527 176.600 0.054 0.000 1.048 129 K CA 1.426 57.731 56.287 0.030 0.000 0.933 129 K CB 0.319 32.832 32.500 0.022 0.000 0.721 129 K HN 0.483 nan 8.250 nan 0.000 0.447 130 E N 0.029 120.261 120.200 0.053 0.000 2.338 130 E HA -0.110 4.242 4.350 0.003 0.000 0.197 130 E C 1.438 178.083 176.600 0.075 0.000 1.007 130 E CA 0.985 57.419 56.400 0.055 0.000 0.849 130 E CB 0.063 29.788 29.700 0.041 0.000 0.774 130 E HN 0.299 nan 8.360 nan 0.000 0.506 131 A N 0.248 123.138 122.820 0.117 0.000 2.238 131 A HA 0.063 4.385 4.320 0.003 0.000 0.210 131 A C 1.448 179.193 177.584 0.268 0.000 1.179 131 A CA 0.151 52.291 52.037 0.170 0.000 0.827 131 A CB -0.341 18.831 19.000 0.287 0.000 0.856 131 A HN 0.170 nan 8.150 nan 0.000 0.488 132 N N 0.285 119.110 118.700 0.209 0.000 2.036 132 N HA -0.249 4.493 4.740 0.003 0.000 0.195 132 N C 1.878 177.532 175.510 0.239 0.000 1.037 132 N CA 1.760 54.937 53.050 0.212 0.000 0.855 132 N CB -0.150 38.406 38.487 0.115 0.000 1.033 132 N HN 0.548 nan 8.380 nan 0.000 0.423 133 K N 0.968 121.466 120.400 0.163 0.000 2.063 133 K HA -0.150 4.172 4.320 0.003 0.000 0.208 133 K C 1.544 178.218 176.600 0.123 0.000 1.048 133 K CA 1.322 57.694 56.287 0.142 0.000 0.928 133 K CB 0.084 32.641 32.500 0.095 0.000 0.713 133 K HN 0.165 nan 8.250 nan 0.000 0.442 134 N N 0.117 118.854 118.700 0.061 0.000 2.120 134 N HA -0.139 4.603 4.740 0.003 0.000 0.188 134 N C 1.719 177.196 175.510 -0.055 0.000 1.024 134 N CA 1.311 54.333 53.050 -0.047 0.000 0.852 134 N CB -0.392 37.990 38.487 -0.176 0.000 1.003 134 N HN 0.173 nan 8.380 nan 0.000 0.424 135 F N 1.605 121.618 119.950 0.104 0.000 2.171 135 F HA -0.089 4.440 4.527 0.004 0.000 0.300 135 F C 2.571 178.479 175.800 0.180 0.000 1.090 135 F CA 0.951 59.040 58.000 0.148 0.000 1.293 135 F CB -0.083 39.026 39.000 0.182 0.000 1.013 135 F HN 0.125 nan 8.300 nan 0.000 0.486 136 E N 0.722 121.166 120.200 0.407 0.000 2.077 136 E HA -0.221 4.131 4.350 0.003 0.000 0.193 136 E C 2.104 178.792 176.600 0.145 0.000 0.989 136 E CA 1.145 57.690 56.400 0.241 0.000 0.800 136 E CB -0.006 29.902 29.700 0.346 0.000 0.746 136 E HN 0.338 nan 8.360 nan 0.000 0.452 137 K N 0.246 120.734 120.400 0.147 0.000 2.063 137 K HA -0.160 4.162 4.320 0.003 0.000 0.208 137 K C 2.420 179.073 176.600 0.089 0.000 1.048 137 K CA 1.434 57.792 56.287 0.117 0.000 0.928 137 K CB -0.279 32.269 32.500 0.079 0.000 0.713 137 K HN 0.052 nan 8.250 nan 0.000 0.442 138 S N 1.183 116.916 115.700 0.056 0.000 2.368 138 S HA -0.133 4.339 4.470 0.003 0.000 0.224 138 S C 1.990 176.601 174.600 0.017 0.000 1.029 138 S CA 0.808 59.026 58.200 0.030 0.000 0.988 138 S CB -0.175 63.034 63.200 0.016 0.000 0.838 138 S HN 0.230 nan 8.310 nan 0.000 0.462 139 L N 1.678 122.890 121.223 -0.018 0.000 2.017 139 L HA 0.088 4.430 4.340 0.003 0.000 0.208 139 L C 2.273 179.206 176.870 0.105 0.000 1.073 139 L CA 1.742 56.529 54.840 -0.087 0.000 0.745 139 L CB -0.916 40.909 42.059 -0.390 0.000 0.894 139 L HN 0.417 nan 8.230 nan 0.000 0.432 140 L N -0.637 120.718 121.223 0.221 0.000 2.042 140 L HA -0.266 4.076 4.340 0.003 0.000 0.210 140 L C 2.611 179.645 176.870 0.273 0.000 1.076 140 L CA 1.564 56.650 54.840 0.411 0.000 0.749 140 L CB -0.560 41.738 42.059 0.399 0.000 0.893 140 L HN 0.249 nan 8.230 nan 0.000 0.432 141 K N -0.075 120.411 120.400 0.144 0.000 2.103 141 K HA -0.193 4.129 4.320 0.003 0.000 0.207 141 K C 2.071 178.666 176.600 -0.008 0.000 1.048 141 K CA 1.261 57.589 56.287 0.068 0.000 0.930 141 K CB -0.000 32.525 32.500 0.041 0.000 0.716 141 K HN 0.158 nan 8.250 nan 0.000 0.444 142 E N -0.575 119.595 120.200 -0.050 0.000 2.072 142 E HA -0.110 4.242 4.350 0.003 0.000 0.190 142 E C 2.010 178.475 176.600 -0.224 0.000 0.982 142 E CA 0.994 57.303 56.400 -0.151 0.000 0.803 142 E CB -0.305 29.265 29.700 -0.217 0.000 0.755 142 E HN 0.342 nan 8.360 nan 0.000 0.453 143 F N 1.465 121.314 119.950 -0.169 0.000 2.161 143 F HA -0.247 4.282 4.527 0.003 0.000 0.300 143 F C 2.490 177.851 175.800 -0.731 0.000 1.089 143 F CA 1.226 59.011 58.000 -0.358 0.000 1.282 143 F CB -0.052 38.817 39.000 -0.218 0.000 1.010 143 F HN -0.003 nan 8.300 nan 0.000 0.485 144 K N 1.036 121.137 120.400 -0.499 0.000 2.057 144 K HA -0.194 4.128 4.320 0.003 0.000 0.207 144 K C 2.118 178.591 176.600 -0.211 0.000 1.049 144 K CA 1.383 57.399 56.287 -0.452 0.000 0.931 144 K CB -0.423 32.030 32.500 -0.078 0.000 0.714 144 K HN 0.030 nan 8.250 nan 0.000 0.440 145 R N 0.022 120.440 120.500 -0.138 0.000 2.105 145 R HA -0.138 4.204 4.340 0.003 0.000 0.239 145 R C 2.153 178.410 176.300 -0.073 0.000 1.135 145 R CA 1.619 57.668 56.100 -0.086 0.000 0.967 145 R CB -0.396 29.852 30.300 -0.087 0.000 0.861 145 R HN 0.311 nan 8.270 nan 0.000 0.442 146 L N 1.124 122.281 121.223 -0.110 0.000 2.044 146 L HA -0.116 4.226 4.340 0.003 0.000 0.205 146 L C 1.738 178.591 176.870 -0.028 0.000 1.075 146 L CA 2.199 57.002 54.840 -0.062 0.000 0.747 146 L CB -0.722 41.287 42.059 -0.083 0.000 0.903 146 L HN 0.123 nan 8.230 nan 0.000 0.435 147 D N -0.692 119.646 120.400 -0.102 0.000 2.104 147 D HA -0.233 4.409 4.640 0.003 0.000 0.194 147 D C 1.674 177.964 176.300 -0.017 0.000 0.994 147 D CA 1.590 55.549 54.000 -0.068 0.000 0.830 147 D CB -0.000 40.700 40.800 -0.167 0.000 0.959 147 D HN 0.413 nan 8.370 nan 0.000 0.452 148 D N -0.996 119.394 120.400 -0.017 0.000 2.117 148 D HA -0.190 4.452 4.640 0.003 0.000 0.197 148 D C 1.729 178.039 176.300 0.017 0.000 0.987 148 D CA 0.733 54.737 54.000 0.007 0.000 0.829 148 D CB -0.568 40.240 40.800 0.013 0.000 0.961 148 D HN 0.351 nan 8.370 nan 0.000 0.460 149 Y N 1.085 121.327 120.300 -0.096 0.000 2.224 149 Y HA -0.121 4.430 4.550 0.003 0.000 0.289 149 Y C 2.115 177.940 175.900 -0.125 0.000 1.146 149 Y CA 1.208 59.238 58.100 -0.116 0.000 1.182 149 Y CB -0.309 38.071 38.460 -0.133 0.000 0.983 149 Y HN -0.066 nan 8.280 nan 0.000 0.524 150 L N -0.380 120.753 121.223 -0.151 0.000 2.270 150 L HA -0.116 4.226 4.340 0.003 0.000 0.210 150 L C 1.795 178.569 176.870 -0.160 0.000 1.104 150 L CA 0.669 55.381 54.840 -0.213 0.000 0.804 150 L CB -0.351 41.637 42.059 -0.119 0.000 0.937 150 L HN 0.145 nan 8.230 nan 0.000 0.450 151 N N -1.031 117.611 118.700 -0.097 0.000 2.415 151 N HA -0.013 4.729 4.740 0.003 0.000 0.176 151 N C 0.385 175.839 175.510 -0.094 0.000 1.042 151 N CA 0.463 53.475 53.050 -0.063 0.000 0.902 151 N CB 0.148 38.631 38.487 -0.007 0.000 0.986 151 N HN 0.112 nan 8.380 nan 0.000 0.447 152 T N 3.622 118.093 114.554 -0.137 0.000 2.761 152 T HA 0.252 4.604 4.350 0.003 0.000 0.296 152 T C -2.505 172.073 174.700 -0.204 0.000 0.934 152 T CA -1.136 60.878 62.100 -0.143 0.000 1.091 152 T CB 1.580 70.371 68.868 -0.128 0.000 0.896 152 T HN -0.003 nan 8.240 nan 0.000 0.515 153 P HA 0.107 nan 4.420 nan 0.000 0.264 153 P C 0.087 177.258 177.300 -0.215 0.000 1.193 153 P CA -0.206 62.798 63.100 -0.161 0.000 0.763 153 P CB 0.364 32.003 31.700 -0.103 0.000 0.810 154 L N 3.042 124.110 121.223 -0.258 0.000 2.482 154 L HA 0.026 4.368 4.340 0.003 0.000 0.273 154 L C 2.065 178.808 176.870 -0.211 0.000 1.228 154 L CA -0.258 54.380 54.840 -0.336 0.000 0.827 154 L CB -0.011 41.865 42.059 -0.304 0.000 1.099 154 L HN 0.378 nan 8.230 nan 0.000 0.494 155 L N 0.970 122.036 121.223 -0.261 0.000 2.353 155 L HA -0.162 4.180 4.340 0.003 0.000 0.220 155 L C 1.374 178.267 176.870 0.039 0.000 1.133 155 L CA 0.853 55.650 54.840 -0.072 0.000 0.798 155 L CB -0.582 41.468 42.059 -0.016 0.000 0.922 155 L HN 0.811 nan 8.230 nan 0.000 0.445 156 D N -1.218 119.239 120.400 0.096 0.000 2.340 156 D HA -0.016 4.626 4.640 0.003 0.000 0.217 156 D C 0.348 176.671 176.300 0.039 0.000 1.081 156 D CA -0.079 53.980 54.000 0.100 0.000 0.842 156 D CB 0.016 40.911 40.800 0.159 0.000 0.934 156 D HN 0.239 nan 8.370 nan 0.000 0.511 157 E N 0.354 120.557 120.200 0.005 0.000 2.174 157 E HA 0.523 4.875 4.350 0.003 0.000 0.282 157 E C -0.409 176.182 176.600 -0.015 0.000 0.992 157 E CA -0.523 55.869 56.400 -0.014 0.000 0.803 157 E CB 2.045 31.720 29.700 -0.041 0.000 1.090 157 E HN 0.181 nan 8.360 nan 0.000 0.396 158 I N 2.363 122.927 120.570 -0.011 0.000 2.466 158 I HA 0.109 4.281 4.170 0.003 0.000 0.289 158 I C -0.118 175.991 176.117 -0.012 0.000 1.026 158 I CA -0.759 60.535 61.300 -0.010 0.000 1.078 158 I CB 1.782 39.780 38.000 -0.004 0.000 1.249 158 I HN 0.460 nan 8.210 nan 0.000 0.429 159 D N 8.472 128.863 120.400 -0.014 0.000 2.424 159 D HA 0.071 4.713 4.640 0.003 0.000 0.244 159 D C -1.655 174.639 176.300 -0.010 0.000 1.134 159 D CA -1.184 52.807 54.000 -0.013 0.000 0.881 159 D CB 1.848 42.640 40.800 -0.013 0.000 1.191 159 D HN 0.269 nan 8.370 nan 0.000 0.445 160 P HA -0.041 nan 4.420 nan 0.000 0.224 160 P C 0.503 177.799 177.300 -0.006 0.000 1.157 160 P CA 0.606 63.702 63.100 -0.007 0.000 0.799 160 P CB 0.608 32.303 31.700 -0.008 0.000 0.809 161 D N 0.052 120.448 120.400 -0.007 0.000 2.162 161 D HA -0.058 4.584 4.640 0.003 0.000 0.205 161 D C 2.003 178.300 176.300 -0.005 0.000 0.964 161 D CA 1.663 55.659 54.000 -0.006 0.000 0.847 161 D CB -0.165 40.632 40.800 -0.006 0.000 0.988 161 D HN 0.288 nan 8.370 nan 0.000 0.480 162 S N -0.528 115.168 115.700 -0.006 0.000 2.512 162 S HA 0.440 4.912 4.470 0.003 0.000 0.216 162 S C 1.493 176.089 174.600 -0.005 0.000 1.006 162 S CA 0.652 58.849 58.200 -0.006 0.000 0.915 162 S CB 0.975 64.171 63.200 -0.006 0.000 0.824 162 S HN 0.227 nan 8.310 nan 0.000 0.497 163 A N 0.491 123.308 122.820 -0.006 0.000 3.132 163 A HA -0.194 4.128 4.320 0.003 0.000 0.266 163 A C 0.310 177.891 177.584 -0.006 0.000 1.216 163 A CA 1.540 53.575 52.037 -0.005 0.000 0.985 163 A CB -2.077 16.921 19.000 -0.003 0.000 1.102 163 A HN 0.664 nan 8.150 nan 0.000 0.833 164 E N 0.230 120.426 120.200 -0.007 0.000 2.239 164 E HA 0.369 4.721 4.350 0.003 0.000 0.261 164 E C 0.288 176.881 176.600 -0.012 0.000 1.016 164 E CA -0.730 55.665 56.400 -0.009 0.000 0.882 164 E CB 0.548 30.243 29.700 -0.008 0.000 1.190 164 E HN 0.578 nan 8.360 nan 0.000 0.415 165 E N 2.896 123.087 120.200 -0.015 0.000 2.366 165 E HA 0.060 4.412 4.350 0.003 0.000 0.266 165 E C -1.964 174.621 176.600 -0.024 0.000 1.015 165 E CA -1.508 54.879 56.400 -0.022 0.000 0.906 165 E CB 0.309 29.994 29.700 -0.026 0.000 0.979 165 E HN 0.069 nan 8.360 nan 0.000 0.443 166 P HA -0.032 nan 4.420 nan 0.000 0.266 166 P C -2.134 175.149 177.300 -0.028 0.000 1.193 166 P CA -0.881 62.203 63.100 -0.028 0.000 0.770 166 P CB 0.233 31.913 31.700 -0.034 0.000 0.836 167 P HA -0.025 nan 4.420 nan 0.000 0.225 167 P C 0.064 177.351 177.300 -0.021 0.000 1.156 167 P CA 0.934 64.023 63.100 -0.019 0.000 0.787 167 P CB 0.471 32.164 31.700 -0.012 0.000 0.802 168 V N -0.593 119.307 119.914 -0.023 0.000 2.760 168 V HA 0.277 4.399 4.120 0.003 0.000 0.309 168 V C 0.246 176.315 176.094 -0.042 0.000 1.077 168 V CA -0.989 61.295 62.300 -0.028 0.000 0.910 168 V CB 1.800 33.617 31.823 -0.011 0.000 1.008 168 V HN -0.055 nan 8.190 nan 0.000 0.424 169 S N 2.442 118.104 115.700 -0.064 0.000 2.558 169 S HA 0.243 4.715 4.470 0.003 0.000 0.288 169 S C 0.693 175.257 174.600 -0.061 0.000 1.318 169 S CA 0.090 58.240 58.200 -0.082 0.000 1.056 169 S CB 0.166 63.286 63.200 -0.132 0.000 0.853 169 S HN 0.704 nan 8.310 nan 0.000 0.505 170 R N 1.369 121.833 120.500 -0.061 0.000 2.629 170 R HA 0.185 4.527 4.340 0.003 0.000 0.408 170 R C 0.214 176.469 176.300 -0.074 0.000 1.057 170 R CA -0.331 55.738 56.100 -0.052 0.000 1.119 170 R CB 0.348 30.626 30.300 -0.037 0.000 1.403 170 R HN 0.652 nan 8.270 nan 0.000 0.576 171 R N 0.450 120.893 120.500 -0.094 0.000 2.694 171 R HA 0.087 4.429 4.340 0.003 0.000 0.268 171 R C 0.204 176.405 176.300 -0.164 0.000 1.061 171 R CA -0.039 55.992 56.100 -0.116 0.000 1.133 171 R CB 0.520 30.757 30.300 -0.105 0.000 1.020 171 R HN 0.102 nan 8.270 nan 0.000 0.475 172 L N 0.530 121.580 121.223 -0.287 0.000 2.131 172 L HA 0.116 4.458 4.340 0.003 0.000 0.206 172 L C 0.260 176.791 176.870 -0.565 0.000 1.087 172 L CA 0.922 55.423 54.840 -0.566 0.000 0.767 172 L CB -0.212 41.252 42.059 -0.990 0.000 0.917 172 L HN 0.485 nan 8.230 nan 0.000 0.441 173 F N -2.354 117.639 119.950 0.071 0.000 2.782 173 F HA 0.326 4.854 4.527 0.001 0.000 0.366 173 F C 1.053 176.761 175.800 -0.153 0.000 1.171 173 F CA -1.032 57.032 58.000 0.106 0.000 1.064 173 F CB 0.268 39.348 39.000 0.132 0.000 1.449 173 F HN -0.371 nan 8.300 nan 0.000 0.520 174 L N 0.009 121.195 121.223 -0.062 0.000 2.012 174 L HA -0.190 4.152 4.340 0.003 0.000 0.210 174 L C 1.219 178.079 176.870 -0.016 0.000 1.073 174 L CA 2.115 56.845 54.840 -0.183 0.000 0.748 174 L CB -0.248 41.714 42.059 -0.162 0.000 0.891 174 L HN 0.650 nan 8.230 nan 0.000 0.431 175 D N -1.468 118.959 120.400 0.045 0.000 2.398 175 D HA 0.272 4.914 4.640 0.003 0.000 0.210 175 D C 0.429 176.792 176.300 0.106 0.000 1.094 175 D CA 0.631 54.690 54.000 0.098 0.000 0.839 175 D CB 0.659 41.483 40.800 0.040 0.000 0.963 175 D HN 0.329 nan 8.370 nan 0.000 0.506 176 G N -0.472 108.369 108.800 0.069 0.000 2.332 176 G HA2 -0.094 3.868 3.960 0.003 0.000 0.265 176 G HA3 -0.094 3.868 3.960 0.003 0.000 0.265 176 G C -0.749 174.191 174.900 0.067 0.000 1.329 176 G CA -0.319 44.818 45.100 0.062 0.000 0.949 176 G HN -0.008 nan 8.290 nan 0.000 0.476 177 D N 0.764 121.199 120.400 0.058 0.000 2.349 177 D HA 0.166 4.807 4.640 0.003 0.000 0.214 177 D C 0.327 176.760 176.300 0.221 0.000 1.063 177 D CA 0.741 54.760 54.000 0.032 0.000 0.847 177 D CB 0.570 41.361 40.800 -0.014 0.000 0.933 177 D HN 0.237 nan 8.370 nan 0.000 0.513 178 Q N 0.406 120.374 119.800 0.280 0.000 2.345 178 Q HA 0.401 4.743 4.340 0.003 0.000 0.268 178 Q C 0.091 176.199 176.000 0.179 0.000 1.054 178 Q CA -0.729 55.230 55.803 0.260 0.000 0.835 178 Q CB 2.675 31.478 28.738 0.109 0.000 1.339 178 Q HN 0.099 nan 8.270 nan 0.000 0.447 179 L N 1.796 122.952 121.223 -0.112 0.000 2.453 179 L HA 0.219 4.561 4.340 0.003 0.000 0.272 179 L C 0.892 177.671 176.870 -0.151 0.000 1.182 179 L CA 0.277 54.904 54.840 -0.355 0.000 0.858 179 L CB 0.305 42.044 42.059 -0.533 0.000 1.120 179 L HN 0.761 nan 8.230 nan 0.000 0.474 180 T N -1.028 113.439 114.554 -0.145 0.000 2.858 180 T HA 0.416 4.768 4.350 0.003 0.000 0.285 180 T C 1.110 175.745 174.700 -0.108 0.000 1.052 180 T CA -0.965 61.072 62.100 -0.106 0.000 1.009 180 T CB 0.933 69.727 68.868 -0.124 0.000 1.241 180 T HN 0.404 nan 8.240 nan 0.000 0.542 181 L N 0.416 121.602 121.223 -0.062 0.000 2.129 181 L HA -0.088 4.254 4.340 0.003 0.000 0.212 181 L C 3.154 180.047 176.870 0.038 0.000 1.087 181 L CA 1.784 56.648 54.840 0.039 0.000 0.757 181 L CB -0.986 41.207 42.059 0.224 0.000 0.896 181 L HN 0.939 nan 8.230 nan 0.000 0.434 182 A N -0.198 122.493 122.820 -0.214 0.000 1.898 182 A HA -0.209 4.113 4.320 0.003 0.000 0.216 182 A C 1.959 179.489 177.584 -0.089 0.000 1.181 182 A CA 1.807 53.699 52.037 -0.241 0.000 0.620 182 A CB -0.390 18.316 19.000 -0.491 0.000 0.819 182 A HN 0.408 nan 8.150 nan 0.000 0.442 183 D N -0.380 119.951 120.400 -0.115 0.000 2.149 183 D HA -0.105 4.537 4.640 0.003 0.000 0.201 183 D C 2.018 178.207 176.300 -0.186 0.000 0.972 183 D CA 1.426 55.356 54.000 -0.117 0.000 0.835 183 D CB -0.390 40.293 40.800 -0.195 0.000 0.966 183 D HN 0.452 nan 8.370 nan 0.000 0.476 184 C N 0.612 119.818 119.300 -0.156 0.000 2.425 184 C HA -0.089 4.373 4.460 0.003 0.000 0.277 184 C C 3.086 177.985 174.990 -0.152 0.000 1.280 184 C CA 0.831 59.759 59.018 -0.150 0.000 1.744 184 C CB -0.787 26.891 27.740 -0.103 0.000 1.989 184 C HN 0.344 nan 8.230 nan 0.000 0.491 185 S N 0.173 115.809 115.700 -0.107 0.000 2.345 185 S HA -0.086 4.386 4.470 0.003 0.000 0.219 185 S C 1.748 176.279 174.600 -0.115 0.000 1.031 185 S CA 1.250 59.377 58.200 -0.121 0.000 0.984 185 S CB -0.294 62.898 63.200 -0.013 0.000 0.874 185 S HN 0.455 nan 8.310 nan 0.000 0.451 186 L N 1.522 122.698 121.223 -0.079 0.000 2.095 186 L HA 0.289 4.631 4.340 0.003 0.000 0.204 186 L C 2.139 178.937 176.870 -0.119 0.000 1.080 186 L CA 1.433 56.234 54.840 -0.066 0.000 0.759 186 L CB -0.709 41.346 42.059 -0.007 0.000 0.914 186 L HN 0.365 nan 8.230 nan 0.000 0.439 187 L N -0.166 120.904 121.223 -0.254 0.000 2.042 187 L HA -0.164 4.178 4.340 0.003 0.000 0.210 187 L C -0.227 176.520 176.870 -0.206 0.000 1.076 187 L CA 1.352 55.876 54.840 -0.527 0.000 0.749 187 L CB -1.892 39.393 42.059 -1.290 0.000 0.893 187 L HN 0.248 nan 8.230 nan 0.000 0.432 188 P HA -0.178 nan 4.420 nan 0.000 0.216 188 P C 1.238 178.567 177.300 0.048 0.000 1.150 188 P CA 1.396 64.550 63.100 0.089 0.000 0.837 188 P CB 0.031 31.738 31.700 0.012 0.000 0.786 189 K N -0.621 119.756 120.400 -0.037 0.000 2.057 189 K HA -0.051 4.271 4.320 0.003 0.000 0.206 189 K C 2.101 178.750 176.600 0.082 0.000 1.050 189 K CA 1.064 57.349 56.287 -0.004 0.000 0.935 189 K CB -0.771 31.693 32.500 -0.060 0.000 0.715 189 K HN 0.138 nan 8.250 nan 0.000 0.439 190 L N 1.583 122.832 121.223 0.043 0.000 2.042 190 L HA -0.236 4.106 4.340 0.003 0.000 0.210 190 L C 2.501 179.457 176.870 0.143 0.000 1.076 190 L CA 1.162 56.048 54.840 0.077 0.000 0.749 190 L CB -0.604 41.472 42.059 0.030 0.000 0.893 190 L HN 0.390 nan 8.230 nan 0.000 0.432 191 N N 0.765 119.596 118.700 0.217 0.000 2.069 191 N HA -0.215 4.526 4.740 0.003 0.000 0.191 191 N C 1.989 177.609 175.510 0.182 0.000 1.031 191 N CA 1.506 54.733 53.050 0.293 0.000 0.852 191 N CB 0.000 38.689 38.487 0.336 0.000 1.018 191 N HN 0.275 nan 8.380 nan 0.000 0.423 192 I N 1.091 121.749 120.570 0.147 0.000 2.179 192 I HA -0.274 3.898 4.170 0.003 0.000 0.242 192 I C 2.252 178.311 176.117 -0.097 0.000 1.088 192 I CA 0.922 62.303 61.300 0.135 0.000 1.357 192 I CB -0.231 37.935 38.000 0.276 0.000 1.051 192 I HN 0.161 nan 8.210 nan 0.000 0.409 193 I N 0.660 121.040 120.570 -0.316 0.000 2.127 193 I HA -0.349 3.823 4.170 0.003 0.000 0.241 193 I C 2.674 178.769 176.117 -0.037 0.000 1.075 193 I CA 1.562 62.517 61.300 -0.574 0.000 1.334 193 I CB -0.486 37.288 38.000 -0.377 0.000 1.040 193 I HN 0.200 nan 8.210 nan 0.000 0.405 194 K N 0.905 121.368 120.400 0.104 0.000 2.020 194 K HA -0.199 4.123 4.320 0.003 0.000 0.212 194 K C 2.094 178.801 176.600 0.179 0.000 1.050 194 K CA 1.903 58.301 56.287 0.186 0.000 0.929 194 K CB -0.069 32.541 32.500 0.182 0.000 0.714 194 K HN 0.109 nan 8.250 nan 0.000 0.443 195 V N 0.914 120.916 119.914 0.147 0.000 2.270 195 V HA -0.210 3.912 4.120 0.003 0.000 0.245 195 V C 2.425 178.611 176.094 0.152 0.000 1.043 195 V CA 1.998 64.380 62.300 0.137 0.000 1.014 195 V CB -0.649 31.258 31.823 0.140 0.000 0.645 195 V HN 0.523 nan 8.190 nan 0.000 0.447 196 A N -0.123 122.814 122.820 0.196 0.000 1.898 196 A HA -0.066 4.256 4.320 0.003 0.000 0.216 196 A C 2.365 180.130 177.584 0.302 0.000 1.181 196 A CA 2.021 54.220 52.037 0.270 0.000 0.620 196 A CB -0.750 18.378 19.000 0.213 0.000 0.819 196 A HN 0.564 nan 8.150 nan 0.000 0.442 197 A N -0.363 122.672 122.820 0.358 0.000 1.968 197 A HA -0.068 4.254 4.320 0.003 0.000 0.217 197 A C 2.047 179.853 177.584 0.370 0.000 1.169 197 A CA 2.184 54.484 52.037 0.439 0.000 0.638 197 A CB -0.329 18.972 19.000 0.503 0.000 0.812 197 A HN 0.435 nan 8.150 nan 0.000 0.446 198 K N 0.513 121.085 120.400 0.287 0.000 2.025 198 K HA -0.137 4.185 4.320 0.003 0.000 0.207 198 K C 1.971 178.614 176.600 0.072 0.000 1.049 198 K CA 1.992 58.394 56.287 0.192 0.000 0.933 198 K CB -0.269 32.314 32.500 0.139 0.000 0.714 198 K HN 0.220 nan 8.250 nan 0.000 0.438 199 K N -0.503 119.873 120.400 -0.039 0.000 2.032 199 K HA -0.126 4.196 4.320 0.003 0.000 0.209 199 K C 1.698 178.082 176.600 -0.360 0.000 1.048 199 K CA 1.834 57.949 56.287 -0.287 0.000 0.927 199 K CB -0.467 31.700 32.500 -0.555 0.000 0.712 199 K HN 0.312 nan 8.250 nan 0.000 0.441 200 Y N -0.726 119.619 120.300 0.075 0.000 2.478 200 Y HA 0.273 4.826 4.550 0.004 0.000 0.261 200 Y C 1.199 177.096 175.900 -0.004 0.000 1.127 200 Y CA 0.132 58.246 58.100 0.023 0.000 1.288 200 Y CB 0.698 39.150 38.460 -0.014 0.000 1.084 200 Y HN -0.059 nan 8.280 nan 0.000 0.530 201 R N -0.280 120.311 120.500 0.152 0.000 2.549 201 R HA 0.113 4.455 4.340 0.003 0.000 0.361 201 R C -0.577 175.843 176.300 0.200 0.000 0.969 201 R CA 0.329 56.509 56.100 0.132 0.000 1.158 201 R CB 0.145 30.498 30.300 0.088 0.000 1.456 201 R HN 0.278 nan 8.270 nan 0.000 0.540 202 D N 0.703 121.203 120.400 0.167 0.000 2.911 202 D HA -0.246 4.396 4.640 0.003 0.000 0.227 202 D C -0.412 176.006 176.300 0.197 0.000 1.164 202 D CA 0.878 54.960 54.000 0.137 0.000 0.782 202 D CB -1.465 39.388 40.800 0.090 0.000 1.094 202 D HN 0.200 nan 8.370 nan 0.000 0.425 203 F N 1.989 122.022 119.950 0.138 0.000 2.410 203 F HA 0.238 4.766 4.527 0.002 0.000 0.348 203 F C 0.323 176.196 175.800 0.121 0.000 1.106 203 F CA -0.202 57.895 58.000 0.162 0.000 1.163 203 F CB 0.666 39.836 39.000 0.282 0.000 1.129 203 F HN -0.243 nan 8.300 nan 0.000 0.516 204 D N 7.397 127.469 120.400 -0.548 0.000 2.278 204 D HA 0.273 4.915 4.640 0.003 0.000 0.245 204 D C 0.011 175.778 176.300 -0.889 0.000 1.052 204 D CA -0.244 53.496 54.000 -0.433 0.000 0.834 204 D CB 2.368 43.041 40.800 -0.211 0.000 1.194 204 D HN 0.472 nan 8.370 nan 0.000 0.481 205 I N 3.216 123.541 120.570 -0.408 0.000 2.752 205 I HA -0.029 4.143 4.170 0.003 0.000 0.286 205 I C -1.973 174.106 176.117 -0.064 0.000 1.180 205 I CA -1.031 60.061 61.300 -0.345 0.000 1.404 205 I CB -0.144 37.630 38.000 -0.377 0.000 1.389 205 I HN -0.005 nan 8.210 nan 0.000 0.549 206 P HA -0.101 nan 4.420 nan 0.000 0.263 206 P C 0.432 177.710 177.300 -0.036 0.000 1.175 206 P CA 0.191 63.110 63.100 -0.302 0.000 0.761 206 P CB 0.790 32.058 31.700 -0.721 0.000 0.794 207 A N 4.011 126.776 122.820 -0.092 0.000 2.024 207 A HA -0.229 4.093 4.320 0.003 0.000 0.220 207 A C 1.723 179.295 177.584 -0.019 0.000 1.164 207 A CA 1.660 53.623 52.037 -0.124 0.000 0.643 207 A CB -0.867 18.003 19.000 -0.216 0.000 0.806 207 A HN 0.558 nan 8.150 nan 0.000 0.451 208 E N -0.736 119.395 120.200 -0.116 0.000 2.268 208 E HA -0.058 4.294 4.350 0.003 0.000 0.195 208 E C -0.266 176.386 176.600 0.087 0.000 0.995 208 E CA 0.327 56.681 56.400 -0.077 0.000 0.836 208 E CB -0.242 29.352 29.700 -0.176 0.000 0.763 208 E HN 0.575 nan 8.360 nan 0.000 0.491 209 F N 1.513 121.553 119.950 0.149 0.000 2.679 209 F HA 0.071 4.599 4.527 0.002 0.000 0.351 209 F C 1.461 177.389 175.800 0.212 0.000 1.279 209 F CA -0.702 57.386 58.000 0.146 0.000 1.227 209 F CB -0.692 38.361 39.000 0.088 0.000 1.623 209 F HN -0.044 nan 8.300 nan 0.000 0.666 210 S N 0.071 115.967 115.700 0.327 0.000 2.428 210 S HA -0.049 4.423 4.470 0.003 0.000 0.230 210 S C 2.285 177.020 174.600 0.225 0.000 1.014 210 S CA 0.775 59.129 58.200 0.256 0.000 0.957 210 S CB -0.525 62.769 63.200 0.158 0.000 0.784 210 S HN 0.524 nan 8.310 nan 0.000 0.499 211 G N 1.580 110.486 108.800 0.177 0.000 2.394 211 G HA2 -0.064 3.898 3.960 0.003 0.000 0.215 211 G HA3 -0.064 3.898 3.960 0.003 0.000 0.215 211 G C 1.421 176.399 174.900 0.130 0.000 1.165 211 G CA 0.860 46.029 45.100 0.115 0.000 0.784 211 G HN 0.447 nan 8.290 nan 0.000 0.535 212 V N -0.298 119.691 119.914 0.125 0.000 2.287 212 V HA -0.200 3.922 4.120 0.003 0.000 0.248 212 V C 2.423 178.499 176.094 -0.030 0.000 1.053 212 V CA 1.854 64.186 62.300 0.054 0.000 1.027 212 V CB -0.650 31.162 31.823 -0.018 0.000 0.646 212 V HN 0.583 nan 8.190 nan 0.000 0.447 213 W N -0.136 121.203 121.300 0.066 0.000 2.402 213 W HA -0.062 4.598 4.660 -0.000 0.000 0.286 213 W C 2.747 179.204 176.519 -0.103 0.000 1.221 213 W CA 1.327 58.611 57.345 -0.102 0.000 1.257 213 W CB -0.200 29.187 29.460 -0.122 0.000 1.120 213 W HN 0.049 nan 8.180 nan 0.000 0.551 214 R N -0.395 120.253 120.500 0.248 0.000 2.083 214 R HA -0.263 4.078 4.340 0.003 0.000 0.237 214 R C 2.231 178.657 176.300 0.209 0.000 1.137 214 R CA 1.957 58.184 56.100 0.212 0.000 0.951 214 R CB -0.999 29.390 30.300 0.148 0.000 0.851 214 R HN 0.237 nan 8.270 nan 0.000 0.434 215 Y N 1.328 121.654 120.300 0.042 0.000 2.114 215 Y HA -0.183 4.371 4.550 0.006 0.000 0.284 215 Y C 1.918 177.853 175.900 0.058 0.000 1.143 215 Y CA 1.630 59.750 58.100 0.033 0.000 1.135 215 Y CB -0.542 37.919 38.460 0.002 0.000 0.980 215 Y HN 0.029 nan 8.280 nan 0.000 0.499 216 L N -0.834 120.334 121.223 -0.091 0.000 2.042 216 L HA -0.286 4.056 4.340 0.003 0.000 0.210 216 L C 2.567 179.582 176.870 0.243 0.000 1.076 216 L CA 1.550 56.328 54.840 -0.103 0.000 0.749 216 L CB -0.863 41.134 42.059 -0.104 0.000 0.893 216 L HN 0.294 nan 8.230 nan 0.000 0.432 217 H N -0.016 119.249 119.070 0.325 0.000 2.353 217 H HA -0.086 4.472 4.556 0.003 0.000 0.300 217 H C 2.193 177.652 175.328 0.218 0.000 1.090 217 H CA 1.145 57.376 56.048 0.306 0.000 1.327 217 H CB -0.369 29.544 29.762 0.251 0.000 1.383 217 H HN 0.343 nan 8.280 nan 0.000 0.508 218 N N 0.693 119.556 118.700 0.272 0.000 2.084 218 N HA -0.100 4.642 4.740 0.003 0.000 0.190 218 N C 2.081 177.767 175.510 0.293 0.000 1.030 218 N CA 1.308 54.474 53.050 0.193 0.000 0.849 218 N CB -0.428 38.067 38.487 0.013 0.000 1.012 218 N HN 0.341 nan 8.380 nan 0.000 0.423 219 A N 0.345 123.279 122.820 0.190 0.000 1.873 219 A HA -0.123 4.199 4.320 0.003 0.000 0.215 219 A C 1.813 179.513 177.584 0.193 0.000 1.186 219 A CA 1.058 53.100 52.037 0.009 0.000 0.616 219 A CB -0.997 17.637 19.000 -0.611 0.000 0.823 219 A HN 0.297 nan 8.150 nan 0.000 0.442 220 Y N -0.020 120.478 120.300 0.329 0.000 2.497 220 Y HA 0.040 4.591 4.550 0.003 0.000 0.292 220 Y C 2.620 178.612 175.900 0.154 0.000 1.137 220 Y CA 0.329 58.583 58.100 0.257 0.000 1.285 220 Y CB -0.442 38.148 38.460 0.216 0.000 0.991 220 Y HN 0.336 nan 8.280 nan 0.000 0.556 221 A N -0.374 122.616 122.820 0.284 0.000 2.168 221 A HA -0.017 4.305 4.320 0.003 0.000 0.215 221 A C 1.157 178.811 177.584 0.116 0.000 1.152 221 A CA 0.401 52.545 52.037 0.177 0.000 0.716 221 A CB -0.159 18.934 19.000 0.154 0.000 0.794 221 A HN -0.023 nan 8.150 nan 0.000 0.465 222 R N 0.451 121.015 120.500 0.105 0.000 2.294 222 R HA 0.178 4.520 4.340 0.003 0.000 0.319 222 R C 0.943 177.169 176.300 -0.124 0.000 0.984 222 R CA 0.208 56.298 56.100 -0.017 0.000 0.861 222 R CB 0.934 31.202 30.300 -0.053 0.000 1.104 222 R HN 0.760 nan 8.270 nan 0.000 0.451 223 E N 2.006 122.050 120.200 -0.260 0.000 2.118 223 E HA -0.243 4.109 4.350 0.003 0.000 0.195 223 E C 0.158 176.300 176.600 -0.762 0.000 0.992 223 E CA 1.512 57.617 56.400 -0.491 0.000 0.804 223 E CB 0.120 29.474 29.700 -0.576 0.000 0.741 223 E HN 0.509 nan 8.360 nan 0.000 0.458 224 E N 0.064 119.670 120.200 -0.990 0.000 2.204 224 E HA -0.122 4.229 4.350 0.003 0.000 0.195 224 E C 1.447 177.708 176.600 -0.565 0.000 0.990 224 E CA 1.202 56.795 56.400 -1.345 0.000 0.821 224 E CB -0.249 28.821 29.700 -1.049 0.000 0.750 224 E HN 0.369 nan 8.360 nan 0.000 0.477 225 F N 0.612 120.275 119.950 -0.479 0.000 2.164 225 F HA 0.006 4.540 4.527 0.010 0.000 0.287 225 F C 2.059 177.756 175.800 -0.172 0.000 1.086 225 F CA 1.273 59.080 58.000 -0.322 0.000 1.249 225 F CB -0.727 38.063 39.000 -0.350 0.000 1.059 225 F HN -0.142 nan 8.300 nan 0.000 0.490 226 T N -0.297 114.082 114.554 -0.291 0.000 2.788 226 T HA -0.183 4.168 4.350 0.003 0.000 0.268 226 T C 1.731 176.383 174.700 -0.081 0.000 1.044 226 T CA 1.770 63.725 62.100 -0.240 0.000 1.139 226 T CB -0.597 68.297 68.868 0.044 0.000 0.867 226 T HN 0.447 nan 8.240 nan 0.000 0.454 227 H N 0.380 119.345 119.070 -0.175 0.000 2.551 227 H HA 0.066 4.624 4.556 0.004 0.000 0.266 227 H C 2.307 177.590 175.328 -0.076 0.000 0.977 227 H CA 1.230 57.254 56.048 -0.040 0.000 1.163 227 H CB 0.282 30.127 29.762 0.139 0.000 1.381 227 H HN 0.447 nan 8.280 nan 0.000 0.581 228 T N -2.203 112.280 114.554 -0.118 0.000 3.060 228 T HA 0.058 4.410 4.350 0.003 0.000 0.249 228 T C 0.974 175.627 174.700 -0.079 0.000 1.079 228 T CA -0.249 61.696 62.100 -0.260 0.000 1.013 228 T CB -0.675 67.919 68.868 -0.458 0.000 0.975 228 T HN 0.084 nan 8.240 nan 0.000 0.518 229 C N 4.611 123.839 119.300 -0.120 0.000 2.644 229 C HA 0.431 4.893 4.460 0.003 0.000 0.417 229 C C -1.406 173.578 174.990 -0.010 0.000 1.304 229 C CA -1.451 57.516 59.018 -0.084 0.000 2.035 229 C CB 0.422 28.051 27.740 -0.184 0.000 2.673 229 C HN 0.478 nan 8.230 nan 0.000 0.602 230 P HA 0.125 nan 4.420 nan 0.000 0.276 230 P C -0.490 176.827 177.300 0.028 0.000 1.252 230 P CA -0.111 63.019 63.100 0.049 0.000 0.802 230 P CB 0.445 32.191 31.700 0.076 0.000 1.035 231 E N 1.246 121.462 120.200 0.026 0.000 2.502 231 E HA -0.075 4.277 4.350 0.003 0.000 0.261 231 E C 0.831 177.457 176.600 0.043 0.000 0.974 231 E CA 0.474 56.885 56.400 0.020 0.000 0.936 231 E CB 0.030 29.741 29.700 0.019 0.000 0.926 231 E HN 0.356 nan 8.360 nan 0.000 0.459 232 D N 2.763 123.185 120.400 0.036 0.000 2.191 232 D HA -0.218 4.423 4.640 0.003 0.000 0.195 232 D C 1.618 177.966 176.300 0.080 0.000 1.003 232 D CA 1.462 55.497 54.000 0.059 0.000 0.867 232 D CB 0.071 40.892 40.800 0.035 0.000 0.926 232 D HN 0.412 nan 8.370 nan 0.000 0.450 233 K N 0.334 120.771 120.400 0.062 0.000 2.103 233 K HA -0.158 4.164 4.320 0.003 0.000 0.207 233 K C 1.813 178.472 176.600 0.098 0.000 1.048 233 K CA 0.986 57.317 56.287 0.073 0.000 0.930 233 K CB 0.218 32.749 32.500 0.052 0.000 0.716 233 K HN 0.006 nan 8.250 nan 0.000 0.444 234 E N 0.655 120.910 120.200 0.092 0.000 2.085 234 E HA -0.203 4.149 4.350 0.003 0.000 0.194 234 E C 2.020 178.703 176.600 0.138 0.000 0.994 234 E CA 1.235 57.695 56.400 0.099 0.000 0.801 234 E CB -0.194 29.558 29.700 0.086 0.000 0.743 234 E HN 0.433 nan 8.360 nan 0.000 0.453 235 I N 1.064 121.739 120.570 0.176 0.000 2.252 235 I HA -0.240 3.932 4.170 0.003 0.000 0.245 235 I C 2.268 178.609 176.117 0.373 0.000 1.102 235 I CA 1.084 62.550 61.300 0.277 0.000 1.385 235 I CB -0.268 37.901 38.000 0.281 0.000 1.064 235 I HN 0.073 nan 8.210 nan 0.000 0.414 236 E N 0.902 121.281 120.200 0.299 0.000 2.077 236 E HA -0.221 4.131 4.350 0.003 0.000 0.193 236 E C 1.853 178.678 176.600 0.375 0.000 0.989 236 E CA 1.445 58.065 56.400 0.368 0.000 0.800 236 E CB -0.298 29.508 29.700 0.177 0.000 0.746 236 E HN 0.572 nan 8.360 nan 0.000 0.452 237 N N 0.010 118.843 118.700 0.221 0.000 2.104 237 N HA -0.139 4.603 4.740 0.003 0.000 0.190 237 N C 1.783 177.347 175.510 0.090 0.000 1.024 237 N CA 1.466 54.605 53.050 0.147 0.000 0.853 237 N CB -0.083 38.461 38.487 0.095 0.000 1.008 237 N HN 0.060 nan 8.380 nan 0.000 0.424 238 T N -0.001 114.588 114.554 0.057 0.000 2.685 238 T HA -0.183 4.169 4.350 0.003 0.000 0.268 238 T C 0.992 175.512 174.700 -0.299 0.000 1.034 238 T CA 1.407 63.412 62.100 -0.158 0.000 1.149 238 T CB -0.314 68.393 68.868 -0.268 0.000 0.860 238 T HN 0.364 nan 8.240 nan 0.000 0.449 239 Y N 0.072 120.415 120.300 0.071 0.000 2.485 239 Y HA 0.580 5.131 4.550 0.002 0.000 0.260 239 Y C 2.117 177.780 175.900 -0.396 0.000 1.173 239 Y CA -0.550 57.476 58.100 -0.123 0.000 1.252 239 Y CB -0.339 38.084 38.460 -0.061 0.000 1.123 239 Y HN 0.163 nan 8.280 nan 0.000 0.524 240 A N 0.497 123.279 122.820 -0.064 0.000 1.978 240 A HA -0.197 4.125 4.320 0.003 0.000 0.220 240 A C 1.921 179.431 177.584 -0.124 0.000 1.170 240 A CA 2.005 54.011 52.037 -0.052 0.000 0.636 240 A CB -0.282 18.782 19.000 0.108 0.000 0.810 240 A HN 0.378 nan 8.150 nan 0.000 0.448 241 N N -0.783 117.853 118.700 -0.107 0.000 2.356 241 N HA -0.008 4.734 4.740 0.003 0.000 0.178 241 N C 1.611 177.051 175.510 -0.116 0.000 1.075 241 N CA 1.335 54.331 53.050 -0.091 0.000 0.889 241 N CB 0.567 39.020 38.487 -0.056 0.000 0.999 241 N HN 0.506 nan 8.380 nan 0.000 0.464 242 V N -1.486 118.343 119.914 -0.141 0.000 2.992 242 V HA 0.392 4.514 4.120 0.003 0.000 0.250 242 V C 1.615 177.594 176.094 -0.191 0.000 1.090 242 V CA 0.975 63.198 62.300 -0.129 0.000 1.101 242 V CB -0.235 31.541 31.823 -0.078 0.000 0.743 242 V HN 0.055 nan 8.190 nan 0.000 0.468 243 A N 0.036 122.671 122.820 -0.309 0.000 2.345 243 A HA 0.361 4.683 4.320 0.003 0.000 0.225 243 A C 0.886 178.291 177.584 -0.298 0.000 1.243 243 A CA -0.227 51.575 52.037 -0.392 0.000 0.875 243 A CB -0.323 18.292 19.000 -0.642 0.000 0.929 243 A HN 0.598 nan 8.150 nan 0.000 0.502 244 K N 1.277 121.549 120.400 -0.214 0.000 2.234 244 K HA 0.392 4.714 4.320 0.003 0.000 0.277 244 K C -0.314 176.244 176.600 -0.071 0.000 1.038 244 K CA -0.185 56.048 56.287 -0.089 0.000 0.888 244 K CB 1.153 33.624 32.500 -0.048 0.000 1.091 244 K HN 0.466 nan 8.250 nan 0.000 0.467 245 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 245 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 245 Q CA 0.000 55.779 55.803 -0.041 0.000 1.022 245 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 245 Q HN 0.000 nan 8.270 nan 0.000 0.481