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 2xkp_1_C DATA FIRST_RESID 21 DATA SEQUENCE PLQIEQFERG KTIFFPGDPA ERVYLLVKGA VKLSRVYESG EEITVALLRE DATA SEQUENCE NSVFGVLSLL XXXRSDRFYH AVAFTPVQLF SVPIEFMQKA LIERPELANV DATA SEQUENCE MLQGLSSRIL QTEMMIETLA HRDMGSRLVS FLLILCRDFG IPSPDGITID DATA SEQUENCE LKLSHQAIAE AIGSTRVTVT RLLGDLRESK LIAIHKKRIT VFNPVALSQ 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 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.053 177.300 -0.412 0.000 1.155 21 P CA 0.000 62.898 63.100 -0.337 0.000 0.800 21 P CB 0.000 31.356 31.700 -0.573 0.000 0.726 22 L N 1.233 122.278 121.223 -0.296 0.000 2.492 22 L HA 0.626 4.966 4.340 0.000 0.000 0.258 22 L C 0.070 176.804 176.870 -0.228 0.000 1.028 22 L CA 0.085 54.744 54.840 -0.301 0.000 0.900 22 L CB 1.463 43.319 42.059 -0.339 0.000 1.191 22 L HN 0.241 nan 8.230 nan 0.000 0.459 23 Q N 4.267 123.968 119.800 -0.165 0.000 2.286 23 Q HA 0.568 4.908 4.340 0.000 0.000 0.257 23 Q C -0.545 175.421 176.000 -0.056 0.000 0.941 23 Q CA 0.123 55.871 55.803 -0.092 0.000 0.912 23 Q CB 1.181 29.895 28.738 -0.040 0.000 1.192 23 Q HN 0.672 nan 8.270 nan 0.000 0.410 24 I N 2.938 123.475 120.570 -0.054 0.000 2.347 24 I HA 0.220 4.390 4.170 0.000 0.000 0.283 24 I C -0.120 176.025 176.117 0.047 0.000 1.058 24 I CA -0.227 61.072 61.300 -0.002 0.000 1.202 24 I CB 1.113 39.068 38.000 -0.076 0.000 1.386 24 I HN 0.717 nan 8.210 nan 0.000 0.475 25 E N 5.588 125.867 120.200 0.132 0.000 2.179 25 E HA 0.564 4.914 4.350 0.000 0.000 0.275 25 E C -0.216 176.403 176.600 0.032 0.000 0.945 25 E CA -0.466 55.966 56.400 0.053 0.000 0.792 25 E CB 1.786 31.629 29.700 0.238 0.000 1.125 25 E HN 0.605 nan 8.360 nan 0.000 0.397 26 Q N 2.440 122.124 119.800 -0.194 0.000 2.306 26 Q HA 0.627 4.967 4.340 0.000 0.000 0.265 26 Q C -1.230 174.496 176.000 -0.456 0.000 1.022 26 Q CA -0.572 55.154 55.803 -0.130 0.000 0.853 26 Q CB 1.168 29.865 28.738 -0.068 0.000 1.327 26 Q HN 0.504 nan 8.270 nan 0.000 0.449 27 F N 0.480 120.452 119.950 0.037 0.000 2.536 27 F HA 0.346 4.873 4.527 -0.000 0.000 0.322 27 F C 0.517 176.317 175.800 0.000 0.000 1.144 27 F CA -0.828 57.180 58.000 0.014 0.000 0.924 27 F CB 2.404 41.399 39.000 -0.007 0.000 1.181 27 F HN 0.791 nan 8.300 nan 0.000 0.438 28 E N 2.641 122.917 120.200 0.126 0.000 2.422 28 E HA 0.076 4.426 4.350 0.000 0.000 0.260 28 E C 0.297 176.937 176.600 0.066 0.000 1.108 28 E CA -0.431 56.011 56.400 0.070 0.000 0.943 28 E CB 0.747 30.473 29.700 0.043 0.000 0.961 28 E HN 0.539 nan 8.360 nan 0.000 0.443 29 R N 1.186 121.698 120.500 0.020 0.000 2.640 29 R HA 0.008 4.348 4.340 0.000 0.000 0.270 29 R C 0.806 177.098 176.300 -0.013 0.000 1.024 29 R CA 1.302 57.392 56.100 -0.016 0.000 1.085 29 R CB 0.039 30.305 30.300 -0.058 0.000 0.963 29 R HN 0.830 nan 8.270 nan 0.000 0.426 30 G N 2.268 111.051 108.800 -0.029 0.000 2.212 30 G HA2 -0.287 3.673 3.960 0.000 0.000 0.266 30 G HA3 -0.287 3.673 3.960 0.000 0.000 0.266 30 G C -0.190 174.709 174.900 -0.002 0.000 0.978 30 G CA 0.543 45.635 45.100 -0.014 0.000 0.632 30 G HN 0.467 nan 8.290 nan 0.000 0.537 31 K N 1.187 121.594 120.400 0.012 0.000 2.154 31 K HA 0.628 4.948 4.320 0.000 0.000 0.264 31 K C 0.700 177.239 176.600 -0.100 0.000 1.008 31 K CA 0.016 56.326 56.287 0.039 0.000 0.937 31 K CB 0.609 33.204 32.500 0.159 0.000 1.002 31 K HN 0.093 nan 8.250 nan 0.000 0.469 32 T N 2.454 116.932 114.554 -0.125 0.000 2.869 32 T HA 0.258 4.608 4.350 0.000 0.000 0.295 32 T C 1.504 175.940 174.700 -0.439 0.000 0.987 32 T CA -0.264 61.583 62.100 -0.423 0.000 1.109 32 T CB 0.368 68.851 68.868 -0.642 0.000 0.932 32 T HN 0.383 nan 8.240 nan 0.000 0.518 33 I N 1.599 121.703 120.570 -0.775 0.000 2.556 33 I HA 0.207 4.377 4.170 0.000 0.000 0.251 33 I C 0.108 175.987 176.117 -0.397 0.000 1.105 33 I CA 0.524 61.276 61.300 -0.914 0.000 1.436 33 I CB 0.200 37.479 38.000 -1.202 0.000 1.139 33 I HN 0.575 nan 8.210 nan 0.000 0.438 34 F N -1.249 118.485 119.950 -0.361 0.000 2.626 34 F HA 0.651 5.178 4.527 -0.000 0.000 0.311 34 F C -1.168 174.494 175.800 -0.229 0.000 1.088 34 F CA -2.034 55.867 58.000 -0.165 0.000 0.949 34 F CB 0.421 39.430 39.000 0.015 0.000 1.322 34 F HN -0.322 nan 8.300 nan 0.000 0.461 35 F N 0.486 120.715 119.950 0.465 0.000 2.440 35 F HA 0.720 5.247 4.527 0.000 0.000 0.328 35 F C -2.238 173.746 175.800 0.307 0.000 1.070 35 F CA -2.471 55.756 58.000 0.378 0.000 1.011 35 F CB 1.147 40.264 39.000 0.195 0.000 1.226 35 F HN 0.197 nan 8.300 nan 0.000 0.491 36 P HA 0.159 nan 4.420 nan 0.000 0.269 36 P C 0.652 178.012 177.300 0.098 0.000 1.215 36 P CA 0.922 64.137 63.100 0.193 0.000 0.780 36 P CB 0.657 32.434 31.700 0.130 0.000 0.898 37 G N 0.839 109.620 108.800 -0.031 0.000 2.284 37 G HA2 -0.247 3.713 3.960 0.000 0.000 0.261 37 G HA3 -0.247 3.713 3.960 0.000 0.000 0.261 37 G C 0.101 174.990 174.900 -0.018 0.000 0.997 37 G CA 0.181 45.245 45.100 -0.060 0.000 0.621 37 G HN 0.521 nan 8.290 nan 0.000 0.534 38 D N 2.467 122.900 120.400 0.054 0.000 2.419 38 D HA 0.410 5.050 4.640 0.000 0.000 0.236 38 D C -1.608 174.689 176.300 -0.005 0.000 1.165 38 D CA -0.418 53.625 54.000 0.070 0.000 0.882 38 D CB 0.650 41.556 40.800 0.177 0.000 1.201 38 D HN 0.288 nan 8.370 nan 0.000 0.443 39 P HA 0.190 nan 4.420 nan 0.000 0.280 39 P C -1.141 176.143 177.300 -0.027 0.000 1.244 39 P CA -0.573 62.516 63.100 -0.018 0.000 0.784 39 P CB 0.783 32.485 31.700 0.003 0.000 0.913 40 A N 3.814 126.602 122.820 -0.053 0.000 2.785 40 A HA 0.044 4.364 4.320 0.000 0.000 0.294 40 A C 1.391 178.964 177.584 -0.017 0.000 1.597 40 A CA -0.025 51.978 52.037 -0.056 0.000 1.283 40 A CB -0.765 18.202 19.000 -0.054 0.000 1.088 40 A HN 0.477 nan 8.150 nan 0.000 0.568 41 E N 1.527 121.731 120.200 0.007 0.000 2.051 41 E HA -0.051 4.299 4.350 0.000 0.000 0.189 41 E C 0.680 177.262 176.600 -0.030 0.000 0.979 41 E CA 1.043 57.447 56.400 0.007 0.000 0.803 41 E CB 0.137 29.861 29.700 0.040 0.000 0.761 41 E HN 0.799 nan 8.360 nan 0.000 0.451 42 R N -0.860 119.601 120.500 -0.065 0.000 2.947 42 R HA 0.579 4.919 4.340 0.000 0.000 0.253 42 R C -0.872 175.304 176.300 -0.208 0.000 1.208 42 R CA -0.750 55.235 56.100 -0.192 0.000 1.012 42 R CB 1.576 31.640 30.300 -0.394 0.000 1.267 42 R HN -0.186 nan 8.270 nan 0.000 0.473 43 V N 0.981 120.729 119.914 -0.276 0.000 2.667 43 V HA 0.490 4.610 4.120 0.000 0.000 0.308 43 V C -1.314 174.526 176.094 -0.422 0.000 1.048 43 V CA -0.584 61.597 62.300 -0.199 0.000 0.928 43 V CB 1.556 33.345 31.823 -0.057 0.000 1.004 43 V HN 0.494 nan 8.190 nan 0.000 0.444 44 Y N 3.513 123.638 120.300 -0.291 0.000 2.509 44 Y HA 0.717 5.268 4.550 0.000 0.000 0.341 44 Y C -0.202 175.488 175.900 -0.350 0.000 1.038 44 Y CA -0.736 57.108 58.100 -0.427 0.000 1.089 44 Y CB 1.973 39.818 38.460 -1.024 0.000 1.241 44 Y HN 0.492 nan 8.280 nan 0.000 0.468 45 L N 4.100 125.310 121.223 -0.022 0.000 2.376 45 L HA 0.542 4.882 4.340 0.000 0.000 0.275 45 L C -1.658 175.213 176.870 0.002 0.000 0.987 45 L CA -1.145 53.677 54.840 -0.029 0.000 0.828 45 L CB 1.097 43.097 42.059 -0.098 0.000 1.249 45 L HN 0.637 nan 8.230 nan 0.000 0.409 46 L N 6.136 127.430 121.223 0.120 0.000 2.407 46 L HA 0.216 4.556 4.340 0.000 0.000 0.282 46 L C 0.328 177.188 176.870 -0.016 0.000 1.110 46 L CA 0.560 55.486 54.840 0.145 0.000 0.863 46 L CB 1.289 43.482 42.059 0.223 0.000 1.207 46 L HN 0.636 nan 8.230 nan 0.000 0.454 47 V N 3.974 123.837 119.914 -0.086 0.000 2.331 47 V HA 0.060 4.180 4.120 0.000 0.000 0.242 47 V C 0.868 176.944 176.094 -0.030 0.000 1.034 47 V CA 1.132 63.334 62.300 -0.163 0.000 1.027 47 V CB -0.395 31.284 31.823 -0.240 0.000 0.667 47 V HN 0.827 nan 8.190 nan 0.000 0.457 48 K N -1.301 119.119 120.400 0.033 0.000 2.468 48 K HA 0.561 4.881 4.320 0.000 0.000 0.252 48 K C -0.322 176.326 176.600 0.079 0.000 0.932 48 K CA 0.341 56.661 56.287 0.056 0.000 0.794 48 K CB 1.849 34.382 32.500 0.056 0.000 1.241 48 K HN 0.413 nan 8.250 nan 0.000 0.428 49 G N 1.268 110.119 108.800 0.085 0.000 2.396 49 G HA2 0.311 4.271 3.960 0.000 0.000 0.254 49 G HA3 0.311 4.271 3.960 0.000 0.000 0.254 49 G C -1.536 173.436 174.900 0.121 0.000 1.248 49 G CA -0.462 44.688 45.100 0.084 0.000 1.033 49 G HN 1.047 nan 8.290 nan 0.000 0.502 50 A N -1.310 121.559 122.820 0.082 0.000 2.429 50 A HA 0.855 5.175 4.320 0.000 0.000 0.289 50 A C -0.368 177.213 177.584 -0.006 0.000 1.043 50 A CA 0.397 52.490 52.037 0.093 0.000 0.722 50 A CB 1.586 20.577 19.000 -0.014 0.000 1.243 50 A HN 2.332 nan 8.150 nan 0.000 0.415 51 V N 3.021 122.864 119.914 -0.118 0.000 2.539 51 V HA 0.745 4.865 4.120 0.000 0.000 0.292 51 V C -0.030 175.854 176.094 -0.349 0.000 1.045 51 V CA -0.422 61.692 62.300 -0.310 0.000 0.945 51 V CB 1.400 32.852 31.823 -0.619 0.000 0.993 51 V HN 0.978 nan 8.190 nan 0.000 0.464 52 K N 6.779 126.952 120.400 -0.379 0.000 2.206 52 K HA 0.637 4.957 4.320 0.000 0.000 0.264 52 K C -1.567 174.770 176.600 -0.438 0.000 0.967 52 K CA -0.766 55.264 56.287 -0.427 0.000 0.844 52 K CB 1.690 33.871 32.500 -0.531 0.000 1.099 52 K HN 0.747 nan 8.250 nan 0.000 0.441 53 L N 3.387 124.365 121.223 -0.409 0.000 2.295 53 L HA 0.367 4.707 4.340 0.000 0.000 0.285 53 L C -0.237 176.499 176.870 -0.223 0.000 1.035 53 L CA -0.631 53.976 54.840 -0.388 0.000 0.806 53 L CB 1.768 43.484 42.059 -0.572 0.000 1.214 53 L HN 0.941 nan 8.230 nan 0.000 0.426 54 S N 3.187 118.860 115.700 -0.045 0.000 2.634 54 S HA 0.713 5.183 4.470 0.000 0.000 0.296 54 S C -0.754 174.010 174.600 0.273 0.000 1.104 54 S CA -1.033 57.227 58.200 0.101 0.000 0.920 54 S CB 2.818 66.098 63.200 0.132 0.000 1.111 54 S HN 0.616 nan 8.310 nan 0.000 0.493 55 R N 0.472 121.130 120.500 0.264 0.000 2.670 55 R HA 0.704 5.044 4.340 0.000 0.000 0.289 55 R C -1.914 174.508 176.300 0.204 0.000 0.965 55 R CA -0.706 55.543 56.100 0.247 0.000 0.899 55 R CB 1.892 32.323 30.300 0.219 0.000 1.173 55 R HN 0.638 nan 8.270 nan 0.000 0.456 56 V N 4.816 124.786 119.914 0.094 0.000 2.378 56 V HA 0.358 4.478 4.120 0.000 0.000 0.288 56 V C -0.788 175.315 176.094 0.016 0.000 1.016 56 V CA -0.758 61.611 62.300 0.115 0.000 0.840 56 V CB 1.132 33.001 31.823 0.076 0.000 0.994 56 V HN 0.671 nan 8.190 nan 0.000 0.431 57 Y N 1.352 121.682 120.300 0.049 0.000 2.326 57 Y HA 0.184 4.734 4.550 0.000 0.000 0.324 57 Y C 1.714 177.631 175.900 0.029 0.000 1.291 57 Y CA -0.025 58.099 58.100 0.041 0.000 1.348 57 Y CB 0.831 39.311 38.460 0.035 0.000 1.294 57 Y HN 0.705 nan 8.280 nan 0.000 0.525 58 E N 0.442 120.736 120.200 0.158 0.000 2.114 58 E HA -0.322 4.028 4.350 0.000 0.000 0.199 58 E C 2.170 178.824 176.600 0.091 0.000 1.008 58 E CA 1.889 58.346 56.400 0.094 0.000 0.810 58 E CB -0.084 29.665 29.700 0.082 0.000 0.739 58 E HN 0.686 nan 8.360 nan 0.000 0.456 59 S N -0.898 114.872 115.700 0.117 0.000 2.462 59 S HA -0.147 4.323 4.470 0.000 0.000 0.243 59 S C 1.504 176.144 174.600 0.067 0.000 1.003 59 S CA 1.868 60.114 58.200 0.077 0.000 0.970 59 S CB -0.592 62.646 63.200 0.064 0.000 0.762 59 S HN 0.642 nan 8.310 nan 0.000 0.510 60 G N 0.248 109.100 108.800 0.086 0.000 2.199 60 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 60 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 60 G C -0.114 174.836 174.900 0.084 0.000 0.982 60 G CA 0.375 45.516 45.100 0.068 0.000 0.632 60 G HN 0.707 nan 8.290 nan 0.000 0.529 61 E N 1.026 121.289 120.200 0.105 0.000 2.344 61 E HA 0.392 4.743 4.350 0.000 0.000 0.270 61 E C -0.074 176.622 176.600 0.159 0.000 1.021 61 E CA -0.232 56.217 56.400 0.081 0.000 0.887 61 E CB 0.345 30.047 29.700 0.003 0.000 0.997 61 E HN 0.443 nan 8.360 nan 0.000 0.429 62 E N 4.621 124.890 120.200 0.116 0.000 2.133 62 E HA 0.276 4.626 4.350 0.000 0.000 0.274 62 E C -1.162 175.513 176.600 0.124 0.000 0.930 62 E CA -0.814 55.676 56.400 0.151 0.000 0.770 62 E CB 0.725 30.492 29.700 0.111 0.000 1.104 62 E HN 0.332 nan 8.360 nan 0.000 0.403 63 I N 3.071 123.751 120.570 0.182 0.000 2.530 63 I HA 0.181 4.351 4.170 0.000 0.000 0.297 63 I C 0.300 176.477 176.117 0.099 0.000 1.011 63 I CA -0.583 60.787 61.300 0.117 0.000 1.107 63 I CB 1.990 40.076 38.000 0.144 0.000 1.285 63 I HN 0.446 nan 8.210 nan 0.000 0.436 64 T N 4.730 119.300 114.554 0.026 0.000 2.901 64 T HA 0.266 4.616 4.350 0.000 0.000 0.301 64 T C 1.192 175.890 174.700 -0.003 0.000 1.012 64 T CA -0.087 62.002 62.100 -0.018 0.000 1.135 64 T CB 0.871 69.698 68.868 -0.068 0.000 0.936 64 T HN 0.375 nan 8.240 nan 0.000 0.539 65 V N 1.923 121.808 119.914 -0.049 0.000 2.908 65 V HA 0.553 4.673 4.120 0.000 0.000 0.240 65 V C 0.696 176.716 176.094 -0.123 0.000 1.117 65 V CA 0.768 63.029 62.300 -0.064 0.000 1.133 65 V CB 0.155 31.919 31.823 -0.098 0.000 0.857 65 V HN 1.019 nan 8.190 nan 0.000 0.478 66 A N -0.264 122.444 122.820 -0.186 0.000 2.599 66 A HA 0.691 5.011 4.320 0.000 0.000 0.294 66 A C -1.750 175.708 177.584 -0.209 0.000 1.055 66 A CA -0.451 51.484 52.037 -0.171 0.000 0.683 66 A CB 1.054 19.940 19.000 -0.191 0.000 1.278 66 A HN 0.103 nan 8.150 nan 0.000 0.412 67 L N 1.728 122.866 121.223 -0.142 0.000 2.313 67 L HA 0.511 4.851 4.340 0.000 0.000 0.283 67 L C -0.891 176.004 176.870 0.041 0.000 1.013 67 L CA -0.477 54.289 54.840 -0.122 0.000 0.816 67 L CB 1.346 43.337 42.059 -0.113 0.000 1.236 67 L HN 0.605 nan 8.230 nan 0.000 0.419 68 L N 4.774 125.995 121.223 -0.004 0.000 2.264 68 L HA 0.472 4.812 4.340 0.000 0.000 0.289 68 L C 0.585 177.544 176.870 0.149 0.000 1.044 68 L CA -0.613 54.226 54.840 -0.002 0.000 0.807 68 L CB 1.171 43.144 42.059 -0.144 0.000 1.192 68 L HN 0.683 nan 8.230 nan 0.000 0.425 69 R N 2.141 122.620 120.500 -0.036 0.000 2.649 69 R HA 0.317 4.657 4.340 0.000 0.000 0.270 69 R C -0.356 175.938 176.300 -0.010 0.000 1.105 69 R CA -0.773 55.237 56.100 -0.151 0.000 1.193 69 R CB 0.710 30.661 30.300 -0.582 0.000 1.120 69 R HN 0.497 nan 8.270 nan 0.000 0.561 70 E N 0.682 120.888 120.200 0.009 0.000 2.438 70 E HA -0.083 4.267 4.350 0.000 0.000 0.261 70 E C -0.130 176.456 176.600 -0.023 0.000 1.103 70 E CA 0.239 56.646 56.400 0.012 0.000 0.959 70 E CB 0.211 29.920 29.700 0.015 0.000 0.958 70 E HN 0.674 nan 8.360 nan 0.000 0.447 71 N N -0.369 118.315 118.700 -0.026 0.000 2.815 71 N HA -0.205 4.535 4.740 0.000 0.000 0.247 71 N C -0.491 175.015 175.510 -0.006 0.000 1.030 71 N CA 1.283 54.311 53.050 -0.037 0.000 0.881 71 N CB -1.431 37.033 38.487 -0.040 0.000 1.134 71 N HN 0.330 nan 8.380 nan 0.000 0.582 72 S N -0.181 115.536 115.700 0.029 0.000 2.565 72 S HA 0.531 5.001 4.470 0.000 0.000 0.274 72 S C -0.039 174.652 174.600 0.151 0.000 1.309 72 S CA -0.474 57.767 58.200 0.069 0.000 1.043 72 S CB 1.567 64.803 63.200 0.061 0.000 0.939 72 S HN 0.130 nan 8.310 nan 0.000 0.504 73 V N 6.405 126.408 119.914 0.149 0.000 2.513 73 V HA 0.886 5.006 4.120 0.000 0.000 0.299 73 V C -0.871 175.382 176.094 0.266 0.000 1.035 73 V CA -0.559 61.830 62.300 0.148 0.000 0.889 73 V CB 0.942 32.811 31.823 0.077 0.000 0.988 73 V HN 0.850 nan 8.190 nan 0.000 0.440 74 F N 3.006 123.049 119.950 0.155 0.000 2.711 74 F HA 0.843 5.370 4.527 0.000 0.000 0.313 74 F C 0.438 176.432 175.800 0.323 0.000 1.141 74 F CA -0.480 57.634 58.000 0.190 0.000 0.941 74 F CB 1.439 40.514 39.000 0.126 0.000 1.349 74 F HN 1.018 nan 8.300 nan 0.000 0.464 75 G N 0.536 109.646 108.800 0.515 0.000 2.212 75 G HA2 -0.111 3.849 3.960 0.000 0.000 0.255 75 G HA3 -0.111 3.849 3.960 0.000 0.000 0.255 75 G C 0.149 175.167 174.900 0.197 0.000 1.062 75 G CA 0.460 45.770 45.100 0.349 0.000 0.815 75 G HN 1.674 nan 8.290 nan 0.000 0.497 76 V N -2.253 117.787 119.914 0.210 0.000 2.403 76 V HA 0.209 4.329 4.120 0.000 0.000 0.239 76 V C 2.758 178.923 176.094 0.119 0.000 1.041 76 V CA 1.356 63.741 62.300 0.141 0.000 1.051 76 V CB -1.081 30.826 31.823 0.138 0.000 0.704 76 V HN 0.381 nan 8.190 nan 0.000 0.472 77 L N 1.957 123.265 121.223 0.142 0.000 2.255 77 L HA -0.312 4.028 4.340 0.000 0.000 0.236 77 L C 2.056 178.977 176.870 0.086 0.000 1.129 77 L CA 2.640 57.549 54.840 0.114 0.000 0.853 77 L CB -1.504 40.643 42.059 0.146 0.000 0.942 77 L HN 0.718 nan 8.230 nan 0.000 0.451 78 S N 0.298 116.046 115.700 0.079 0.000 3.988 78 S HA 0.279 4.749 4.470 0.000 0.000 0.180 78 S C 0.065 174.692 174.600 0.044 0.000 1.242 78 S CA -0.162 58.069 58.200 0.053 0.000 0.947 78 S CB -0.134 63.086 63.200 0.033 0.000 1.519 78 S HN 0.249 nan 8.310 nan 0.000 0.439 79 L N 2.502 123.752 121.223 0.045 0.000 2.669 79 L HA 0.520 4.860 4.340 0.000 0.000 0.273 79 L C -0.409 176.480 176.870 0.031 0.000 1.441 79 L CA 0.016 54.879 54.840 0.037 0.000 0.745 79 L CB 0.100 42.185 42.059 0.043 0.000 1.044 79 L HN 0.574 nan 8.230 nan 0.000 0.523 85 S N 1.161 116.869 115.700 0.014 0.000 2.608 85 S HA 0.417 4.887 4.470 0.000 0.000 0.261 85 S C 0.016 174.567 174.600 -0.083 0.000 1.314 85 S CA -0.351 57.841 58.200 -0.014 0.000 0.992 85 S CB 0.708 63.955 63.200 0.079 0.000 0.935 85 S HN 0.743 nan 8.310 nan 0.000 0.564 86 D N 0.470 120.762 120.400 -0.179 0.000 2.329 86 D HA 0.240 4.880 4.640 0.000 0.000 0.246 86 D C 0.163 176.284 176.300 -0.297 0.000 1.111 86 D CA -0.278 53.592 54.000 -0.217 0.000 0.941 86 D CB 0.449 41.109 40.800 -0.233 0.000 1.169 86 D HN 0.201 nan 8.370 nan 0.000 0.441 87 R N 1.376 121.739 120.500 -0.230 0.000 2.446 87 R HA 0.039 4.379 4.340 0.000 0.000 0.314 87 R C 0.606 176.782 176.300 -0.207 0.000 1.003 87 R CA 0.274 56.249 56.100 -0.209 0.000 1.018 87 R CB -0.112 30.047 30.300 -0.236 0.000 0.945 87 R HN 0.384 nan 8.270 nan 0.000 0.419 88 F N 2.514 122.366 119.950 -0.164 0.000 2.187 88 F HA 0.008 4.535 4.527 -0.000 0.000 0.295 88 F C 0.378 176.077 175.800 -0.168 0.000 1.091 88 F CA 0.979 58.816 58.000 -0.272 0.000 1.308 88 F CB -0.072 38.589 39.000 -0.566 0.000 1.030 88 F HN 0.463 nan 8.300 nan 0.000 0.487 89 Y N -1.520 118.997 120.300 0.362 0.000 2.408 89 Y HA 0.257 4.807 4.550 -0.000 0.000 0.324 89 Y C 0.368 176.508 175.900 0.399 0.000 1.302 89 Y CA -1.438 56.858 58.100 0.325 0.000 1.384 89 Y CB -0.050 38.580 38.460 0.283 0.000 1.367 89 Y HN -0.135 nan 8.280 nan 0.000 0.525 90 H N 0.702 119.957 119.070 0.309 0.000 2.541 90 H HA 0.687 5.243 4.556 0.000 0.000 0.316 90 H C -1.289 173.913 175.328 -0.210 0.000 1.043 90 H CA -0.894 55.195 56.048 0.068 0.000 1.232 90 H CB 0.787 30.574 29.762 0.042 0.000 1.406 90 H HN 0.805 nan 8.280 nan 0.000 0.469 91 A N 5.582 127.920 122.820 -0.804 0.000 2.274 91 A HA 0.539 4.859 4.320 0.000 0.000 0.309 91 A C -0.850 176.100 177.584 -1.056 0.000 1.226 91 A CA -0.504 50.845 52.037 -1.148 0.000 0.853 91 A CB 0.869 18.650 19.000 -2.032 0.000 1.146 91 A HN 0.462 nan 8.150 nan 0.000 0.518 92 V N 1.466 120.892 119.914 -0.813 0.000 2.925 92 V HA 0.626 4.746 4.120 0.000 0.000 0.311 92 V C 0.414 176.272 176.094 -0.394 0.000 1.104 92 V CA -0.490 61.450 62.300 -0.600 0.000 0.954 92 V CB 2.029 33.558 31.823 -0.490 0.000 1.022 92 V HN 1.228 nan 8.190 nan 0.000 0.427 93 A N 3.133 125.788 122.820 -0.274 0.000 2.438 93 A HA 0.396 4.716 4.320 0.000 0.000 0.280 93 A C 0.460 178.035 177.584 -0.015 0.000 1.160 93 A CA 0.092 52.055 52.037 -0.123 0.000 0.821 93 A CB -0.356 18.624 19.000 -0.032 0.000 1.101 93 A HN 0.917 nan 8.150 nan 0.000 0.515 94 F N 2.629 122.470 119.950 -0.181 0.000 2.270 94 F HA 0.004 4.531 4.527 -0.000 0.000 0.295 94 F C 1.565 177.292 175.800 -0.122 0.000 1.087 94 F CA 1.588 59.496 58.000 -0.154 0.000 1.365 94 F CB 0.383 39.272 39.000 -0.186 0.000 1.056 94 F HN 0.607 nan 8.300 nan 0.000 0.506 95 T N -2.399 112.121 114.554 -0.058 0.000 2.883 95 T HA 0.477 4.827 4.350 0.000 0.000 0.284 95 T C -2.769 171.912 174.700 -0.030 0.000 1.041 95 T CA -2.408 59.628 62.100 -0.106 0.000 1.007 95 T CB 1.312 70.124 68.868 -0.094 0.000 1.220 95 T HN -0.346 nan 8.240 nan 0.000 0.552 96 P HA 0.315 nan 4.420 nan 0.000 0.267 96 P C -0.636 176.700 177.300 0.060 0.000 1.200 96 P CA -0.347 62.771 63.100 0.030 0.000 0.772 96 P CB 0.475 32.189 31.700 0.022 0.000 0.855 97 V N 1.152 121.134 119.914 0.113 0.000 2.962 97 V HA 0.680 4.800 4.120 0.000 0.000 0.313 97 V C -1.609 174.603 176.094 0.196 0.000 1.099 97 V CA -0.752 61.633 62.300 0.142 0.000 0.971 97 V CB 2.428 34.331 31.823 0.134 0.000 1.028 97 V HN 0.437 nan 8.190 nan 0.000 0.430 98 Q N 4.791 124.699 119.800 0.181 0.000 2.347 98 Q HA 0.791 5.131 4.340 0.000 0.000 0.271 98 Q C -1.225 174.915 176.000 0.233 0.000 1.064 98 Q CA -0.623 55.304 55.803 0.207 0.000 0.800 98 Q CB 2.443 31.275 28.738 0.156 0.000 1.304 98 Q HN 1.123 nan 8.270 nan 0.000 0.438 99 L N -2.228 119.190 121.223 0.325 0.000 2.568 99 L HA 0.695 5.035 4.340 0.000 0.000 0.257 99 L C -1.193 176.002 176.870 0.541 0.000 1.024 99 L CA -1.033 54.011 54.840 0.340 0.000 0.854 99 L CB 1.509 43.784 42.059 0.360 0.000 1.460 99 L HN 0.531 nan 8.230 nan 0.000 0.409 100 F N 0.441 120.462 119.950 0.119 0.000 2.420 100 F HA 0.687 5.214 4.527 0.000 0.000 0.342 100 F C 0.318 176.102 175.800 -0.025 0.000 1.113 100 F CA -0.867 57.154 58.000 0.035 0.000 1.059 100 F CB 2.280 41.278 39.000 -0.003 0.000 1.128 100 F HN 0.597 nan 8.300 nan 0.000 0.475 101 S N 2.055 117.794 115.700 0.065 0.000 2.651 101 S HA 0.761 5.231 4.470 0.000 0.000 0.291 101 S C -0.667 173.798 174.600 -0.225 0.000 1.141 101 S CA -0.833 57.240 58.200 -0.212 0.000 1.027 101 S CB 2.560 65.644 63.200 -0.194 0.000 1.043 101 S HN 0.370 nan 8.310 nan 0.000 0.530 102 V N 2.492 122.226 119.914 -0.299 0.000 2.823 102 V HA 0.318 4.438 4.120 0.000 0.000 0.296 102 V C -2.706 173.272 176.094 -0.194 0.000 1.250 102 V CA -1.765 60.365 62.300 -0.283 0.000 0.939 102 V CB 2.298 33.955 31.823 -0.277 0.000 1.062 102 V HN 0.644 nan 8.190 nan 0.000 0.433 103 P HA 0.118 nan 4.420 nan 0.000 0.264 103 P C 1.086 178.409 177.300 0.039 0.000 1.173 103 P CA 0.500 63.575 63.100 -0.042 0.000 0.761 103 P CB 0.545 32.246 31.700 0.001 0.000 0.794 104 I N 1.814 122.397 120.570 0.023 0.000 2.394 104 I HA -0.171 3.999 4.170 0.000 0.000 0.251 104 I C 1.825 177.983 176.117 0.068 0.000 1.136 104 I CA 1.289 62.612 61.300 0.039 0.000 1.425 104 I CB -0.500 37.510 38.000 0.016 0.000 1.079 104 I HN 0.408 nan 8.210 nan 0.000 0.425 105 E N 0.756 120.999 120.200 0.072 0.000 2.152 105 E HA -0.174 4.176 4.350 0.000 0.000 0.192 105 E C 1.976 178.631 176.600 0.090 0.000 0.983 105 E CA 0.946 57.384 56.400 0.063 0.000 0.818 105 E CB -0.313 29.416 29.700 0.048 0.000 0.758 105 E HN 0.434 nan 8.360 nan 0.000 0.467 106 F N 1.475 121.413 119.950 -0.019 0.000 2.069 106 F HA -0.214 4.313 4.527 0.000 0.000 0.298 106 F C 2.265 178.058 175.800 -0.013 0.000 1.113 106 F CA 1.396 59.386 58.000 -0.017 0.000 1.214 106 F CB -0.171 38.815 39.000 -0.023 0.000 0.978 106 F HN -0.085 nan 8.300 nan 0.000 0.474 107 M N 0.253 120.045 119.600 0.320 0.000 2.108 107 M HA -0.249 4.231 4.480 0.000 0.000 0.261 107 M C 2.198 178.517 176.300 0.030 0.000 1.066 107 M CA 1.769 57.178 55.300 0.182 0.000 1.107 107 M CB -1.110 31.585 32.600 0.157 0.000 1.356 107 M HN 0.365 nan 8.290 nan 0.000 0.406 108 Q N -0.769 119.044 119.800 0.021 0.000 2.119 108 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 108 Q C 2.071 178.041 176.000 -0.049 0.000 0.972 108 Q CA 1.223 57.022 55.803 -0.007 0.000 0.847 108 Q CB -0.065 28.676 28.738 0.004 0.000 0.903 108 Q HN 0.421 nan 8.270 nan 0.000 0.433 109 K N 0.094 120.439 120.400 -0.092 0.000 2.228 109 K HA 0.003 4.323 4.320 0.000 0.000 0.202 109 K C 1.903 178.381 176.600 -0.203 0.000 1.051 109 K CA 0.738 56.943 56.287 -0.136 0.000 0.960 109 K CB 0.053 32.464 32.500 -0.148 0.000 0.743 109 K HN 0.130 nan 8.250 nan 0.000 0.458 110 A N 1.179 123.821 122.820 -0.298 0.000 1.969 110 A HA -0.134 4.186 4.320 0.000 0.000 0.218 110 A C 1.924 179.432 177.584 -0.126 0.000 1.169 110 A CA 0.980 52.845 52.037 -0.287 0.000 0.635 110 A CB -0.306 18.487 19.000 -0.345 0.000 0.810 110 A HN 0.323 nan 8.150 nan 0.000 0.445 111 L N 0.656 121.830 121.223 -0.081 0.000 2.049 111 L HA -0.006 4.334 4.340 0.000 0.000 0.203 111 L C 2.320 179.166 176.870 -0.039 0.000 1.074 111 L CA 1.962 56.779 54.840 -0.039 0.000 0.749 111 L CB -0.602 41.448 42.059 -0.016 0.000 0.907 111 L HN 0.562 nan 8.230 nan 0.000 0.439 112 I N -2.737 117.806 120.570 -0.045 0.000 2.335 112 I HA -0.229 3.941 4.170 0.000 0.000 0.251 112 I C 1.773 177.866 176.117 -0.040 0.000 1.129 112 I CA 1.546 62.824 61.300 -0.037 0.000 1.402 112 I CB -0.495 37.483 38.000 -0.037 0.000 1.069 112 I HN 0.401 nan 8.210 nan 0.000 0.424 113 E N 1.651 121.818 120.200 -0.056 0.000 2.033 113 E HA 0.092 4.442 4.350 0.000 0.000 0.197 113 E C 1.466 178.040 176.600 -0.042 0.000 0.955 113 E CA 0.502 56.870 56.400 -0.053 0.000 0.855 113 E CB -0.185 29.473 29.700 -0.071 0.000 0.841 113 E HN 0.484 nan 8.360 nan 0.000 0.476 114 R N 3.183 123.653 120.500 -0.050 0.000 2.435 114 R HA 0.065 4.405 4.340 0.000 0.000 0.325 114 R C -2.138 174.149 176.300 -0.020 0.000 1.149 114 R CA -0.758 55.324 56.100 -0.032 0.000 0.995 114 R CB -1.185 29.096 30.300 -0.032 0.000 1.008 114 R HN 0.195 nan 8.270 nan 0.000 0.470 115 P HA 0.096 nan 4.420 nan 0.000 0.255 115 P C 1.077 178.375 177.300 -0.002 0.000 1.248 115 P CA 0.890 63.985 63.100 -0.009 0.000 0.807 115 P CB 0.906 32.600 31.700 -0.009 0.000 1.150 116 E N 0.812 121.011 120.200 -0.000 0.000 2.106 116 E HA -0.167 4.183 4.350 0.000 0.000 0.192 116 E C 1.809 178.415 176.600 0.009 0.000 0.984 116 E CA 1.175 57.578 56.400 0.005 0.000 0.806 116 E CB -1.455 28.249 29.700 0.007 0.000 0.750 116 E HN 0.144 nan 8.360 nan 0.000 0.458 117 L N 0.629 121.858 121.223 0.011 0.000 2.079 117 L HA 0.045 4.385 4.340 0.000 0.000 0.210 117 L C 2.787 179.667 176.870 0.017 0.000 1.081 117 L CA 2.069 56.920 54.840 0.019 0.000 0.752 117 L CB -0.839 41.232 42.059 0.020 0.000 0.896 117 L HN 0.362 nan 8.230 nan 0.000 0.433 118 A N -0.575 122.250 122.820 0.009 0.000 1.986 118 A HA -0.261 4.059 4.320 0.000 0.000 0.220 118 A C 2.100 179.690 177.584 0.011 0.000 1.171 118 A CA 2.104 54.147 52.037 0.009 0.000 0.640 118 A CB -0.670 18.332 19.000 0.004 0.000 0.811 118 A HN 0.631 nan 8.150 nan 0.000 0.451 119 N N -0.422 118.283 118.700 0.010 0.000 2.197 119 N HA -0.094 4.646 4.740 0.000 0.000 0.184 119 N C 1.923 177.439 175.510 0.010 0.000 1.030 119 N CA 1.466 54.521 53.050 0.008 0.000 0.851 119 N CB -0.881 37.610 38.487 0.006 0.000 1.003 119 N HN 0.318 nan 8.380 nan 0.000 0.430 120 V N 2.050 121.971 119.914 0.012 0.000 2.317 120 V HA -0.255 3.865 4.120 0.000 0.000 0.251 120 V C 2.109 178.214 176.094 0.018 0.000 1.065 120 V CA 1.551 63.859 62.300 0.013 0.000 1.049 120 V CB -0.324 31.508 31.823 0.016 0.000 0.651 120 V HN 0.189 nan 8.190 nan 0.000 0.450 121 M N -0.952 118.662 119.600 0.023 0.000 2.132 121 M HA -0.077 4.403 4.480 0.000 0.000 0.263 121 M C 2.206 178.521 176.300 0.026 0.000 1.065 121 M CA 1.927 57.244 55.300 0.029 0.000 1.122 121 M CB -1.203 31.416 32.600 0.032 0.000 1.365 121 M HN 0.535 nan 8.290 nan 0.000 0.411 122 L N 1.180 122.415 121.223 0.019 0.000 2.017 122 L HA -0.182 4.158 4.340 0.000 0.000 0.208 122 L C 2.755 179.632 176.870 0.012 0.000 1.073 122 L CA 2.800 57.649 54.840 0.015 0.000 0.745 122 L CB -1.444 40.622 42.059 0.010 0.000 0.894 122 L HN 0.417 nan 8.230 nan 0.000 0.432 123 Q N -0.464 119.341 119.800 0.008 0.000 2.084 123 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 123 Q C 2.186 178.189 176.000 0.005 0.000 0.978 123 Q CA 1.789 57.594 55.803 0.003 0.000 0.844 123 Q CB -2.021 26.716 28.738 -0.001 0.000 0.898 123 Q HN 0.679 nan 8.270 nan 0.000 0.426 124 G N 1.144 109.951 108.800 0.013 0.000 2.672 124 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 124 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 124 G C 1.682 176.598 174.900 0.025 0.000 1.238 124 G CA 1.533 46.646 45.100 0.022 0.000 0.791 124 G HN 0.543 nan 8.290 nan 0.000 0.606 125 L N -0.044 121.199 121.223 0.034 0.000 1.956 125 L HA -0.193 4.147 4.340 0.000 0.000 0.216 125 L C 3.078 179.958 176.870 0.018 0.000 1.073 125 L CA 1.798 56.660 54.840 0.036 0.000 0.762 125 L CB -1.052 41.031 42.059 0.039 0.000 0.889 125 L HN 0.377 nan 8.230 nan 0.000 0.433 126 S N -0.184 115.523 115.700 0.011 0.000 2.408 126 S HA -0.288 4.182 4.470 0.000 0.000 0.241 126 S C 1.966 176.562 174.600 -0.006 0.000 1.080 126 S CA 2.177 60.379 58.200 0.002 0.000 1.109 126 S CB -0.260 62.939 63.200 -0.001 0.000 0.966 126 S HN 0.572 nan 8.310 nan 0.000 0.449 127 S N 0.401 116.094 115.700 -0.012 0.000 2.474 127 S HA 0.015 4.485 4.470 0.000 0.000 0.235 127 S C 1.636 176.218 174.600 -0.030 0.000 0.997 127 S CA 0.933 59.117 58.200 -0.027 0.000 0.949 127 S CB -0.259 62.918 63.200 -0.039 0.000 0.766 127 S HN 0.458 nan 8.310 nan 0.000 0.517 128 R N 1.758 122.248 120.500 -0.017 0.000 2.061 128 R HA 0.093 4.433 4.340 0.000 0.000 0.230 128 R C 1.834 178.124 176.300 -0.018 0.000 1.140 128 R CA 1.274 57.362 56.100 -0.019 0.000 0.940 128 R CB -0.894 29.409 30.300 0.004 0.000 0.839 128 R HN 0.342 nan 8.270 nan 0.000 0.429 129 I N 0.642 121.209 120.570 -0.004 0.000 2.248 129 I HA -0.259 3.911 4.170 0.000 0.000 0.248 129 I C 2.174 178.285 176.117 -0.010 0.000 1.107 129 I CA 1.092 62.390 61.300 -0.002 0.000 1.373 129 I CB -0.453 37.548 38.000 0.002 0.000 1.055 129 I HN 0.190 nan 8.210 nan 0.000 0.418 130 L N -0.224 120.990 121.223 -0.016 0.000 2.044 130 L HA -0.216 4.124 4.340 0.000 0.000 0.205 130 L C 2.593 179.447 176.870 -0.025 0.000 1.075 130 L CA 1.674 56.502 54.840 -0.020 0.000 0.747 130 L CB -0.480 41.564 42.059 -0.024 0.000 0.903 130 L HN 0.209 nan 8.230 nan 0.000 0.435 131 Q N -0.972 118.806 119.800 -0.036 0.000 2.047 131 Q HA -0.292 4.048 4.340 0.000 0.000 0.211 131 Q C 2.063 178.043 176.000 -0.033 0.000 1.005 131 Q CA 3.249 59.026 55.803 -0.044 0.000 0.866 131 Q CB -0.456 28.245 28.738 -0.060 0.000 0.938 131 Q HN 0.741 nan 8.270 nan 0.000 0.414 132 T N -1.008 113.527 114.554 -0.031 0.000 2.821 132 T HA -0.124 4.226 4.350 0.000 0.000 0.267 132 T C 1.528 176.225 174.700 -0.005 0.000 1.046 132 T CA 1.088 63.175 62.100 -0.021 0.000 1.139 132 T CB -0.179 68.680 68.868 -0.015 0.000 0.871 132 T HN 0.131 nan 8.240 nan 0.000 0.454 133 E N 1.271 121.467 120.200 -0.006 0.000 2.110 133 E HA -0.034 4.316 4.350 0.000 0.000 0.193 133 E C 2.304 178.902 176.600 -0.003 0.000 0.988 133 E CA 1.007 57.405 56.400 -0.004 0.000 0.804 133 E CB -0.351 29.346 29.700 -0.006 0.000 0.745 133 E HN 0.571 nan 8.360 nan 0.000 0.458 134 M N -0.475 119.123 119.600 -0.003 0.000 2.086 134 M HA -0.127 4.353 4.480 0.000 0.000 0.261 134 M C 2.416 178.729 176.300 0.022 0.000 1.067 134 M CA 1.179 56.482 55.300 0.006 0.000 1.116 134 M CB -0.618 31.981 32.600 -0.002 0.000 1.348 134 M HN 0.103 nan 8.290 nan 0.000 0.407 135 M N 1.183 120.796 119.600 0.021 0.000 2.080 135 M HA -0.131 4.349 4.480 0.000 0.000 0.260 135 M C 1.973 178.293 176.300 0.033 0.000 1.068 135 M CA 1.599 56.925 55.300 0.043 0.000 1.109 135 M CB -0.462 32.154 32.600 0.028 0.000 1.342 135 M HN 0.101 nan 8.290 nan 0.000 0.405 136 I N -0.304 120.275 120.570 0.016 0.000 2.151 136 I HA -0.337 3.833 4.170 0.000 0.000 0.243 136 I C 2.235 178.342 176.117 -0.017 0.000 1.080 136 I CA 1.797 63.100 61.300 0.005 0.000 1.339 136 I CB -1.308 36.694 38.000 0.003 0.000 1.039 136 I HN 0.449 nan 8.210 nan 0.000 0.409 137 E N 0.412 120.598 120.200 -0.022 0.000 2.038 137 E HA -0.251 4.099 4.350 0.000 0.000 0.195 137 E C 2.167 178.724 176.600 -0.072 0.000 1.000 137 E CA 2.406 58.767 56.400 -0.065 0.000 0.803 137 E CB -0.146 29.533 29.700 -0.035 0.000 0.750 137 E HN 0.600 nan 8.360 nan 0.000 0.448 138 T N -0.089 114.497 114.554 0.054 0.000 2.777 138 T HA -0.105 4.245 4.350 0.000 0.000 0.266 138 T C 2.005 176.806 174.700 0.169 0.000 1.040 138 T CA 0.800 63.020 62.100 0.200 0.000 1.141 138 T CB -0.342 68.654 68.868 0.213 0.000 0.868 138 T HN 0.065 nan 8.240 nan 0.000 0.444 139 L N 0.730 121.997 121.223 0.072 0.000 2.275 139 L HA 0.110 4.450 4.340 0.000 0.000 0.215 139 L C 3.279 180.150 176.870 0.002 0.000 1.119 139 L CA 0.940 55.800 54.840 0.034 0.000 0.790 139 L CB -0.783 41.282 42.059 0.009 0.000 0.919 139 L HN 0.445 nan 8.230 nan 0.000 0.443 140 A N -1.538 121.250 122.820 -0.053 0.000 1.969 140 A HA -0.121 4.199 4.320 0.000 0.000 0.218 140 A C 0.917 178.447 177.584 -0.090 0.000 1.169 140 A CA 0.443 52.423 52.037 -0.096 0.000 0.635 140 A CB -0.593 18.322 19.000 -0.142 0.000 0.810 140 A HN 0.337 nan 8.150 nan 0.000 0.445 141 H N -0.112 118.956 119.070 -0.003 0.000 3.157 141 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 141 H C 1.190 176.511 175.328 -0.011 0.000 0.961 141 H CA 0.678 56.724 56.048 -0.004 0.000 1.428 141 H CB 0.443 30.205 29.762 0.001 0.000 1.459 141 H HN 0.411 nan 8.280 nan 0.000 0.566 142 R N 2.221 122.784 120.500 0.104 0.000 2.246 142 R HA -0.051 4.289 4.340 0.000 0.000 0.199 142 R C 0.258 176.584 176.300 0.044 0.000 0.984 142 R CA 0.086 56.216 56.100 0.050 0.000 1.015 142 R CB 0.410 30.725 30.300 0.025 0.000 0.930 142 R HN 0.648 nan 8.270 nan 0.000 0.475 143 D N 0.550 120.986 120.400 0.060 0.000 2.295 143 D HA -0.025 4.615 4.640 0.000 0.000 0.248 143 D C 1.068 177.370 176.300 0.004 0.000 1.154 143 D CA -0.217 53.796 54.000 0.022 0.000 0.857 143 D CB 1.181 41.988 40.800 0.011 0.000 1.117 143 D HN -0.039 nan 8.370 nan 0.000 0.468 144 M N 3.429 123.023 119.600 -0.010 0.000 2.132 144 M HA -0.037 4.443 4.480 0.000 0.000 0.263 144 M C 2.154 178.429 176.300 -0.041 0.000 1.065 144 M CA 1.199 56.486 55.300 -0.021 0.000 1.122 144 M CB -1.343 31.242 32.600 -0.025 0.000 1.365 144 M HN 0.655 nan 8.290 nan 0.000 0.411 145 G N -1.057 107.716 108.800 -0.045 0.000 2.442 145 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 145 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 145 G C 1.831 176.678 174.900 -0.088 0.000 1.141 145 G CA 1.354 46.422 45.100 -0.055 0.000 0.763 145 G HN 0.485 nan 8.290 nan 0.000 0.554 146 S N -0.245 115.374 115.700 -0.135 0.000 2.371 146 S HA -0.055 4.415 4.470 0.000 0.000 0.224 146 S C 2.382 176.767 174.600 -0.359 0.000 1.029 146 S CA 1.364 59.394 58.200 -0.284 0.000 0.978 146 S CB -0.193 62.785 63.200 -0.370 0.000 0.833 146 S HN 0.413 nan 8.310 nan 0.000 0.466 147 R N 0.795 121.182 120.500 -0.189 0.000 2.096 147 R HA -0.043 4.297 4.340 0.000 0.000 0.240 147 R C 2.357 178.670 176.300 0.021 0.000 1.139 147 R CA 1.758 57.852 56.100 -0.010 0.000 0.952 147 R CB -0.631 29.694 30.300 0.040 0.000 0.854 147 R HN 0.445 nan 8.270 nan 0.000 0.436 148 L N 0.021 121.239 121.223 -0.009 0.000 1.989 148 L HA -0.205 4.135 4.340 0.000 0.000 0.211 148 L C 2.134 179.046 176.870 0.070 0.000 1.071 148 L CA 1.653 56.514 54.840 0.035 0.000 0.749 148 L CB -0.322 41.731 42.059 -0.011 0.000 0.890 148 L HN 0.190 nan 8.230 nan 0.000 0.431 149 V N -0.999 118.911 119.914 -0.006 0.000 2.287 149 V HA -0.315 3.806 4.120 0.000 0.000 0.248 149 V C 2.712 178.810 176.094 0.008 0.000 1.053 149 V CA 2.031 64.321 62.300 -0.018 0.000 1.027 149 V CB -0.473 31.314 31.823 -0.060 0.000 0.646 149 V HN 0.507 nan 8.190 nan 0.000 0.447 150 S N -0.997 114.709 115.700 0.010 0.000 2.399 150 S HA -0.194 4.276 4.470 0.000 0.000 0.231 150 S C 1.824 176.494 174.600 0.118 0.000 1.022 150 S CA 1.694 59.934 58.200 0.067 0.000 0.983 150 S CB -0.404 62.875 63.200 0.132 0.000 0.803 150 S HN 0.591 nan 8.310 nan 0.000 0.480 151 F N 1.734 121.683 119.950 -0.002 0.000 2.163 151 F HA 0.167 4.694 4.527 0.000 0.000 0.297 151 F C 1.730 177.530 175.800 -0.000 0.000 1.094 151 F CA 1.109 59.108 58.000 -0.001 0.000 1.290 151 F CB -0.304 38.691 39.000 -0.009 0.000 1.017 151 F HN 0.153 nan 8.300 nan 0.000 0.483 152 L N -0.236 120.991 121.223 0.006 0.000 2.083 152 L HA -0.234 4.106 4.340 0.000 0.000 0.209 152 L C 2.430 179.234 176.870 -0.111 0.000 1.083 152 L CA 1.059 55.849 54.840 -0.085 0.000 0.752 152 L CB -0.760 41.288 42.059 -0.019 0.000 0.899 152 L HN 0.222 nan 8.230 nan 0.000 0.433 153 L N -0.504 120.678 121.223 -0.069 0.000 2.083 153 L HA -0.229 4.111 4.340 0.000 0.000 0.209 153 L C 2.497 179.321 176.870 -0.077 0.000 1.083 153 L CA 1.260 56.067 54.840 -0.055 0.000 0.752 153 L CB -0.348 41.696 42.059 -0.025 0.000 0.899 153 L HN 0.219 nan 8.230 nan 0.000 0.433 154 I N -0.235 120.266 120.570 -0.114 0.000 2.163 154 I HA -0.345 3.825 4.170 0.000 0.000 0.243 154 I C 2.424 178.466 176.117 -0.124 0.000 1.085 154 I CA 1.484 62.706 61.300 -0.131 0.000 1.347 154 I CB -0.173 37.720 38.000 -0.179 0.000 1.044 154 I HN 0.233 nan 8.210 nan 0.000 0.408 155 L N -0.544 120.552 121.223 -0.212 0.000 2.093 155 L HA -0.249 4.091 4.340 0.000 0.000 0.208 155 L C 2.751 179.646 176.870 0.041 0.000 1.085 155 L CA 1.053 55.849 54.840 -0.072 0.000 0.755 155 L CB -0.584 41.336 42.059 -0.231 0.000 0.904 155 L HN 0.410 nan 8.230 nan 0.000 0.435 156 C N 0.206 119.489 119.300 -0.028 0.000 2.413 156 C HA -0.220 4.240 4.460 0.000 0.000 0.277 156 C C 3.005 177.984 174.990 -0.018 0.000 1.228 156 C CA 1.528 60.539 59.018 -0.012 0.000 1.731 156 C CB -0.907 26.816 27.740 -0.029 0.000 2.042 156 C HN 0.586 nan 8.230 nan 0.000 0.468 157 R N 0.870 121.344 120.500 -0.043 0.000 2.148 157 R HA -0.061 4.279 4.340 0.000 0.000 0.227 157 R C 1.192 177.419 176.300 -0.122 0.000 1.103 157 R CA 2.263 58.323 56.100 -0.067 0.000 0.983 157 R CB -0.498 29.765 30.300 -0.063 0.000 0.874 157 R HN 0.438 nan 8.270 nan 0.000 0.451 158 D N -1.218 119.081 120.400 -0.168 0.000 2.422 158 D HA 0.091 4.731 4.640 0.000 0.000 0.218 158 D C 0.237 176.112 176.300 -0.709 0.000 1.047 158 D CA 0.723 54.453 54.000 -0.450 0.000 0.885 158 D CB 0.352 40.822 40.800 -0.549 0.000 1.035 158 D HN 0.299 nan 8.370 nan 0.000 0.502 159 F N 0.152 120.061 119.950 -0.068 0.000 2.825 159 F HA 0.337 4.864 4.527 0.000 0.000 0.322 159 F C 1.166 176.943 175.800 -0.039 0.000 1.127 159 F CA -0.624 57.347 58.000 -0.048 0.000 1.164 159 F CB 1.002 39.974 39.000 -0.046 0.000 1.101 159 F HN -0.245 nan 8.300 nan 0.000 0.529 160 G N 1.272 110.116 108.800 0.074 0.000 2.372 160 G HA2 0.491 4.451 3.960 0.000 0.000 0.283 160 G HA3 0.491 4.451 3.960 0.000 0.000 0.283 160 G C -1.096 173.818 174.900 0.024 0.000 1.177 160 G CA -0.237 44.889 45.100 0.045 0.000 0.842 160 G HN 0.077 nan 8.290 nan 0.000 0.503 161 I N 2.972 123.561 120.570 0.031 0.000 2.460 161 I HA 0.490 4.660 4.170 0.000 0.000 0.298 161 I C -2.212 173.919 176.117 0.024 0.000 0.989 161 I CA -2.817 58.497 61.300 0.023 0.000 1.173 161 I CB 2.281 40.298 38.000 0.028 0.000 1.338 161 I HN 0.223 nan 8.210 nan 0.000 0.456 162 P HA 0.164 nan 4.420 nan 0.000 0.265 162 P C -1.321 175.997 177.300 0.031 0.000 1.193 162 P CA 0.078 63.192 63.100 0.024 0.000 0.765 162 P CB 0.486 32.197 31.700 0.017 0.000 0.823 163 S N 2.729 118.453 115.700 0.040 0.000 2.697 163 S HA 0.650 5.120 4.470 0.000 0.000 0.289 163 S C -2.148 172.479 174.600 0.045 0.000 1.149 163 S CA -1.338 56.889 58.200 0.045 0.000 0.850 163 S CB 1.168 64.403 63.200 0.060 0.000 1.151 163 S HN 0.108 nan 8.310 nan 0.000 0.491 164 P HA 0.116 nan 4.420 nan 0.000 0.221 164 P C 0.277 177.601 177.300 0.039 0.000 1.150 164 P CA 0.904 64.022 63.100 0.031 0.000 0.800 164 P CB -0.083 31.630 31.700 0.021 0.000 0.787 165 D N -1.147 119.294 120.400 0.068 0.000 2.363 165 D HA 0.158 4.798 4.640 0.000 0.000 0.226 165 D C 1.486 177.907 176.300 0.201 0.000 1.020 165 D CA 1.147 55.215 54.000 0.114 0.000 0.892 165 D CB 0.272 41.167 40.800 0.158 0.000 0.900 165 D HN 0.211 nan 8.370 nan 0.000 0.531 166 G N 0.176 109.057 108.800 0.135 0.000 2.254 166 G HA2 -0.132 3.828 3.960 0.000 0.000 0.193 166 G HA3 -0.132 3.828 3.960 0.000 0.000 0.193 166 G C -1.209 173.740 174.900 0.081 0.000 1.233 166 G CA -0.620 44.559 45.100 0.131 0.000 1.290 166 G HN 0.037 nan 8.290 nan 0.000 0.517 167 I N 2.510 123.116 120.570 0.061 0.000 2.359 167 I HA 0.409 4.579 4.170 0.000 0.000 0.284 167 I C 0.361 176.491 176.117 0.022 0.000 1.018 167 I CA -0.355 60.964 61.300 0.032 0.000 1.173 167 I CB 0.261 38.269 38.000 0.013 0.000 1.326 167 I HN 0.346 nan 8.210 nan 0.000 0.462 168 T N 7.296 121.872 114.554 0.036 0.000 2.779 168 T HA 0.390 4.740 4.350 0.000 0.000 0.296 168 T C 0.739 175.456 174.700 0.030 0.000 0.938 168 T CA -0.123 61.997 62.100 0.033 0.000 1.119 168 T CB 0.439 69.336 68.868 0.048 0.000 0.891 168 T HN 0.248 nan 8.240 nan 0.000 0.526 169 I N 3.574 124.156 120.570 0.019 0.000 2.421 169 I HA 0.025 4.195 4.170 0.000 0.000 0.291 169 I C 0.917 177.058 176.117 0.040 0.000 1.089 169 I CA -0.109 61.212 61.300 0.034 0.000 1.354 169 I CB 0.358 38.361 38.000 0.005 0.000 1.413 169 I HN 0.536 nan 8.210 nan 0.000 0.513 170 D N 8.515 128.959 120.400 0.074 0.000 2.885 170 D HA 0.277 4.917 4.640 0.000 0.000 0.234 170 D C -1.030 175.293 176.300 0.039 0.000 1.129 170 D CA -0.041 53.996 54.000 0.062 0.000 0.991 170 D CB -0.427 40.422 40.800 0.082 0.000 1.137 170 D HN 0.274 nan 8.370 nan 0.000 0.459 171 L N -1.037 120.177 121.223 -0.014 0.000 2.549 171 L HA 0.486 4.826 4.340 0.000 0.000 0.259 171 L C -0.697 176.124 176.870 -0.082 0.000 0.934 171 L CA -1.183 53.616 54.840 -0.067 0.000 0.865 171 L CB 1.121 43.089 42.059 -0.152 0.000 1.352 171 L HN -0.395 nan 8.230 nan 0.000 0.410 172 K N 3.450 123.795 120.400 -0.092 0.000 2.383 172 K HA 0.565 4.885 4.320 0.000 0.000 0.286 172 K C -0.935 175.575 176.600 -0.149 0.000 1.051 172 K CA 0.057 56.288 56.287 -0.093 0.000 0.974 172 K CB 0.964 33.414 32.500 -0.083 0.000 0.968 172 K HN 0.678 nan 8.250 nan 0.000 0.475 173 L N 2.501 123.657 121.223 -0.112 0.000 2.446 173 L HA 0.129 4.469 4.340 0.000 0.000 0.268 173 L C 0.141 176.986 176.870 -0.042 0.000 0.975 173 L CA -0.689 54.064 54.840 -0.144 0.000 0.848 173 L CB 1.996 44.002 42.059 -0.088 0.000 1.225 173 L HN 0.666 nan 8.230 nan 0.000 0.410 174 S N 0.150 115.810 115.700 -0.067 0.000 2.579 174 S HA 0.131 4.601 4.470 0.000 0.000 0.275 174 S C 1.124 175.795 174.600 0.118 0.000 1.345 174 S CA -0.345 57.869 58.200 0.023 0.000 1.031 174 S CB 0.671 63.849 63.200 -0.037 0.000 0.892 174 S HN 0.636 nan 8.310 nan 0.000 0.529 175 H N 0.590 119.636 119.070 -0.039 0.000 2.422 175 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 175 H C 2.236 177.547 175.328 -0.029 0.000 1.098 175 H CA 1.776 57.809 56.048 -0.024 0.000 1.315 175 H CB 0.089 29.839 29.762 -0.020 0.000 1.382 175 H HN 0.775 nan 8.280 nan 0.000 0.523 176 Q N 0.717 120.575 119.800 0.097 0.000 2.046 176 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 176 Q C 2.607 178.619 176.000 0.020 0.000 0.975 176 Q CA 1.183 57.008 55.803 0.037 0.000 0.836 176 Q CB -0.037 28.709 28.738 0.012 0.000 0.896 176 Q HN 0.431 nan 8.270 nan 0.000 0.428 177 A N 0.947 123.765 122.820 -0.003 0.000 1.892 177 A HA -0.221 4.099 4.320 0.000 0.000 0.218 177 A C 2.005 179.651 177.584 0.104 0.000 1.188 177 A CA 1.603 53.639 52.037 -0.003 0.000 0.631 177 A CB -0.851 18.011 19.000 -0.230 0.000 0.822 177 A HN 0.499 nan 8.150 nan 0.000 0.447 178 I N -0.444 120.166 120.570 0.067 0.000 2.163 178 I HA -0.312 3.858 4.170 0.000 0.000 0.243 178 I C 3.034 179.076 176.117 -0.125 0.000 1.085 178 I CA 1.139 62.447 61.300 0.013 0.000 1.347 178 I CB -0.517 37.494 38.000 0.018 0.000 1.044 178 I HN 0.397 nan 8.210 nan 0.000 0.408 179 A N 0.692 123.475 122.820 -0.061 0.000 1.865 179 A HA -0.260 4.060 4.320 0.000 0.000 0.217 179 A C 2.198 179.735 177.584 -0.080 0.000 1.191 179 A CA 1.997 53.991 52.037 -0.071 0.000 0.623 179 A CB -0.755 18.232 19.000 -0.022 0.000 0.826 179 A HN 0.454 nan 8.150 nan 0.000 0.444 180 E N -0.406 119.773 120.200 -0.034 0.000 2.110 180 E HA -0.101 4.249 4.350 0.000 0.000 0.193 180 E C 2.265 178.833 176.600 -0.052 0.000 0.988 180 E CA 0.943 57.332 56.400 -0.019 0.000 0.804 180 E CB -0.291 29.425 29.700 0.026 0.000 0.745 180 E HN 0.630 nan 8.360 nan 0.000 0.458 181 A N 1.575 124.345 122.820 -0.083 0.000 1.933 181 A HA -0.134 4.186 4.320 0.000 0.000 0.218 181 A C 2.192 179.589 177.584 -0.312 0.000 1.175 181 A CA 1.268 53.192 52.037 -0.188 0.000 0.628 181 A CB -0.639 18.220 19.000 -0.234 0.000 0.814 181 A HN 0.426 nan 8.150 nan 0.000 0.444 182 I N -4.760 115.574 120.570 -0.393 0.000 3.875 182 I HA 0.475 4.645 4.170 0.000 0.000 0.329 182 I C 1.028 177.045 176.117 -0.167 0.000 1.295 182 I CA 0.588 61.684 61.300 -0.340 0.000 1.129 182 I CB -0.134 37.607 38.000 -0.432 0.000 1.008 182 I HN 0.373 nan 8.210 nan 0.000 0.413 183 G N 1.634 110.359 108.800 -0.125 0.000 2.160 183 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 183 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 183 G C 0.101 174.963 174.900 -0.064 0.000 1.022 183 G CA 0.451 45.506 45.100 -0.076 0.000 0.741 183 G HN 0.577 nan 8.290 nan 0.000 0.508 184 S N -1.297 114.360 115.700 -0.072 0.000 2.753 184 S HA 0.913 5.383 4.470 0.000 0.000 0.302 184 S C 0.664 175.243 174.600 -0.035 0.000 1.104 184 S CA 0.697 58.865 58.200 -0.053 0.000 0.968 184 S CB 1.327 64.488 63.200 -0.065 0.000 1.278 184 S HN 1.336 nan 8.310 nan 0.000 0.549 185 T N -1.137 113.402 114.554 -0.024 0.000 2.932 185 T HA 0.469 4.819 4.350 0.000 0.000 0.289 185 T C 0.793 175.492 174.700 -0.001 0.000 1.039 185 T CA -0.762 61.331 62.100 -0.011 0.000 1.024 185 T CB 1.432 70.297 68.868 -0.006 0.000 1.090 185 T HN 0.603 nan 8.240 nan 0.000 0.496 186 R N 0.691 121.199 120.500 0.013 0.000 2.120 186 R HA -0.045 4.295 4.340 0.000 0.000 0.234 186 R C 1.889 178.220 176.300 0.051 0.000 1.123 186 R CA 1.213 57.337 56.100 0.041 0.000 0.975 186 R CB -0.678 29.647 30.300 0.042 0.000 0.866 186 R HN 0.638 nan 8.270 nan 0.000 0.446 187 V N 0.367 120.299 119.914 0.029 0.000 2.255 187 V HA -0.297 3.823 4.120 0.000 0.000 0.247 187 V C 2.195 178.305 176.094 0.027 0.000 1.051 187 V CA 2.459 64.775 62.300 0.027 0.000 1.018 187 V CB -0.684 31.147 31.823 0.013 0.000 0.641 187 V HN 0.472 nan 8.190 nan 0.000 0.445 188 T N -0.087 114.474 114.554 0.011 0.000 2.643 188 T HA -0.179 4.171 4.350 0.000 0.000 0.264 188 T C 1.962 176.658 174.700 -0.008 0.000 1.045 188 T CA 1.746 63.846 62.100 -0.001 0.000 1.155 188 T CB -0.399 68.461 68.868 -0.012 0.000 0.863 188 T HN 0.240 nan 8.240 nan 0.000 0.420 189 V N 1.610 121.514 119.914 -0.018 0.000 2.317 189 V HA -0.246 3.874 4.120 0.000 0.000 0.251 189 V C 2.787 178.839 176.094 -0.069 0.000 1.065 189 V CA 2.160 64.425 62.300 -0.058 0.000 1.049 189 V CB -1.191 30.590 31.823 -0.070 0.000 0.651 189 V HN 0.560 nan 8.190 nan 0.000 0.450 190 T N 0.142 114.736 114.554 0.066 0.000 2.788 190 T HA -0.209 4.141 4.350 0.000 0.000 0.268 190 T C 1.947 176.698 174.700 0.085 0.000 1.044 190 T CA 1.969 64.196 62.100 0.213 0.000 1.139 190 T CB -0.186 68.838 68.868 0.260 0.000 0.867 190 T HN 0.689 nan 8.240 nan 0.000 0.454 191 R N 0.812 121.334 120.500 0.037 0.000 2.140 191 R HA 0.278 4.618 4.340 0.000 0.000 0.213 191 R C 2.106 178.405 176.300 -0.001 0.000 1.059 191 R CA 0.934 57.047 56.100 0.021 0.000 1.000 191 R CB -0.986 29.324 30.300 0.017 0.000 0.910 191 R HN 0.287 nan 8.270 nan 0.000 0.455 192 L N 0.544 121.755 121.223 -0.020 0.000 2.017 192 L HA -0.060 4.280 4.340 0.000 0.000 0.208 192 L C 2.362 179.207 176.870 -0.043 0.000 1.073 192 L CA 1.345 56.166 54.840 -0.032 0.000 0.745 192 L CB -0.531 41.503 42.059 -0.041 0.000 0.894 192 L HN 0.172 nan 8.230 nan 0.000 0.432 193 L N -0.489 120.692 121.223 -0.071 0.000 2.042 193 L HA -0.172 4.168 4.340 0.000 0.000 0.210 193 L C 2.691 179.542 176.870 -0.031 0.000 1.076 193 L CA 1.439 56.229 54.840 -0.083 0.000 0.749 193 L CB -1.242 40.711 42.059 -0.176 0.000 0.893 193 L HN 0.348 nan 8.230 nan 0.000 0.432 194 G N -0.255 108.544 108.800 -0.000 0.000 2.446 194 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 194 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 194 G C 1.132 176.038 174.900 0.010 0.000 1.168 194 G CA 1.062 46.174 45.100 0.021 0.000 0.771 194 G HN 0.296 nan 8.290 nan 0.000 0.551 195 D N 0.551 120.951 120.400 0.001 0.000 2.092 195 D HA -0.093 4.547 4.640 0.000 0.000 0.193 195 D C 2.702 179.001 176.300 -0.003 0.000 0.994 195 D CA 0.599 54.599 54.000 -0.000 0.000 0.828 195 D CB -0.483 40.313 40.800 -0.006 0.000 0.963 195 D HN 0.293 nan 8.370 nan 0.000 0.450 196 L N 0.208 121.421 121.223 -0.016 0.000 2.043 196 L HA -0.183 4.157 4.340 0.000 0.000 0.212 196 L C 2.661 179.523 176.870 -0.014 0.000 1.075 196 L CA 1.184 56.010 54.840 -0.025 0.000 0.752 196 L CB -0.377 41.651 42.059 -0.050 0.000 0.891 196 L HN 0.017 nan 8.230 nan 0.000 0.432 197 R N 0.448 120.943 120.500 -0.008 0.000 2.073 197 R HA -0.204 4.136 4.340 0.000 0.000 0.229 197 R C 2.265 178.594 176.300 0.049 0.000 1.120 197 R CA 1.579 57.689 56.100 0.017 0.000 0.967 197 R CB -0.035 30.276 30.300 0.019 0.000 0.862 197 R HN 0.299 nan 8.270 nan 0.000 0.436 198 E N 0.265 120.485 120.200 0.034 0.000 2.097 198 E HA -0.149 4.201 4.350 0.000 0.000 0.196 198 E C 1.259 177.883 176.600 0.040 0.000 1.000 198 E CA 2.149 58.570 56.400 0.035 0.000 0.804 198 E CB -0.099 29.615 29.700 0.023 0.000 0.740 198 E HN 0.205 nan 8.360 nan 0.000 0.454 199 S N 0.225 115.947 115.700 0.036 0.000 2.607 199 S HA 0.039 4.509 4.470 0.000 0.000 0.224 199 S C 0.052 174.695 174.600 0.072 0.000 0.969 199 S CA 0.609 58.833 58.200 0.040 0.000 0.927 199 S CB -0.189 63.026 63.200 0.024 0.000 0.772 199 S HN 0.323 nan 8.310 nan 0.000 0.533 200 K N -0.153 120.313 120.400 0.110 0.000 3.192 200 K HA -0.171 4.149 4.320 0.000 0.000 0.278 200 K C 0.274 177.075 176.600 0.335 0.000 1.164 200 K CA 0.521 56.943 56.287 0.225 0.000 0.816 200 K CB -2.239 30.345 32.500 0.140 0.000 1.256 200 K HN 0.362 nan 8.250 nan 0.000 0.497 201 L N -0.319 120.997 121.223 0.154 0.000 2.316 201 L HA 0.263 4.603 4.340 0.000 0.000 0.207 201 L C 1.421 178.080 176.870 -0.351 0.000 1.070 201 L CA 0.357 55.229 54.840 0.054 0.000 0.820 201 L CB 0.018 42.074 42.059 -0.005 0.000 0.992 201 L HN 0.318 nan 8.230 nan 0.000 0.466 202 I N -2.857 117.443 120.570 -0.450 0.000 3.170 202 I HA 0.894 5.064 4.170 0.000 0.000 0.312 202 I C -0.812 174.921 176.117 -0.640 0.000 1.085 202 I CA -1.012 59.844 61.300 -0.740 0.000 0.999 202 I CB 2.083 39.879 38.000 -0.340 0.000 1.233 202 I HN -0.194 nan 8.210 nan 0.000 0.467 203 A N 2.921 125.457 122.820 -0.474 0.000 2.459 203 A HA 0.763 5.083 4.320 0.000 0.000 0.296 203 A C -1.046 176.524 177.584 -0.024 0.000 1.039 203 A CA -0.505 51.478 52.037 -0.091 0.000 0.698 203 A CB 1.236 20.326 19.000 0.149 0.000 1.261 203 A HN 0.650 nan 8.150 nan 0.000 0.405 204 I N 2.625 123.221 120.570 0.044 0.000 2.330 204 I HA 0.429 4.599 4.170 0.000 0.000 0.289 204 I C -0.564 175.659 176.117 0.175 0.000 1.001 204 I CA -0.345 61.004 61.300 0.083 0.000 1.193 204 I CB 1.316 39.364 38.000 0.081 0.000 1.345 204 I HN 0.785 nan 8.210 nan 0.000 0.461 205 H N 5.618 124.704 119.070 0.027 0.000 2.947 205 H HA 0.300 4.856 4.556 0.000 0.000 0.354 205 H C -0.686 174.654 175.328 0.020 0.000 1.085 205 H CA -1.235 54.831 56.048 0.030 0.000 1.253 205 H CB 1.299 31.087 29.762 0.042 0.000 1.757 205 H HN 0.398 nan 8.280 nan 0.000 0.523 206 K N 3.213 123.424 120.400 -0.315 0.000 3.156 206 K HA -0.207 4.113 4.320 0.000 0.000 0.266 206 K C 0.327 176.872 176.600 -0.092 0.000 0.966 206 K CA 1.293 57.439 56.287 -0.235 0.000 0.719 206 K CB -1.693 30.633 32.500 -0.289 0.000 1.333 206 K HN 1.019 nan 8.250 nan 0.000 0.468 207 K N -0.851 119.524 120.400 -0.043 0.000 3.125 207 K HA -0.267 4.053 4.320 0.000 0.000 0.268 207 K C -0.109 176.486 176.600 -0.009 0.000 1.078 207 K CA 2.039 58.316 56.287 -0.018 0.000 0.775 207 K CB -1.999 30.479 32.500 -0.038 0.000 1.253 207 K HN 0.552 nan 8.250 nan 0.000 0.486 208 R N -0.916 119.591 120.500 0.012 0.000 2.515 208 R HA 0.565 4.905 4.340 0.000 0.000 0.278 208 R C -0.372 175.944 176.300 0.027 0.000 1.107 208 R CA -0.709 55.399 56.100 0.013 0.000 0.945 208 R CB 1.399 31.705 30.300 0.010 0.000 1.219 208 R HN 0.411 nan 8.270 nan 0.000 0.434 209 I N 2.403 122.975 120.570 0.003 0.000 2.441 209 I HA 0.213 4.383 4.170 0.000 0.000 0.287 209 I C -0.038 176.055 176.117 -0.039 0.000 1.049 209 I CA 0.116 61.401 61.300 -0.024 0.000 1.381 209 I CB 1.605 39.580 38.000 -0.042 0.000 1.409 209 I HN 0.471 nan 8.210 nan 0.000 0.523 210 T N 5.993 120.497 114.554 -0.082 0.000 2.833 210 T HA 0.253 4.603 4.350 0.000 0.000 0.297 210 T C -0.370 174.154 174.700 -0.294 0.000 1.015 210 T CA -0.429 61.613 62.100 -0.097 0.000 0.963 210 T CB 1.514 70.387 68.868 0.009 0.000 0.955 210 T HN 0.431 nan 8.240 nan 0.000 0.449 211 V N 4.714 124.495 119.914 -0.221 0.000 2.406 211 V HA 0.406 4.526 4.120 0.000 0.000 0.272 211 V C 0.491 176.488 176.094 -0.162 0.000 1.043 211 V CA -0.197 61.924 62.300 -0.298 0.000 0.915 211 V CB -0.125 31.602 31.823 -0.160 0.000 0.988 211 V HN 0.764 nan 8.190 nan 0.000 0.466 212 F N 3.850 123.801 119.950 0.001 0.000 2.186 212 F HA 0.181 4.708 4.527 0.000 0.000 0.299 212 F C 1.440 177.239 175.800 -0.002 0.000 1.090 212 F CA 1.008 59.007 58.000 -0.001 0.000 1.307 212 F CB -0.234 38.764 39.000 -0.004 0.000 1.019 212 F HN 0.694 nan 8.300 nan 0.000 0.489 213 N N -0.243 118.549 118.700 0.152 0.000 2.549 213 N HA 0.156 4.896 4.740 0.000 0.000 0.290 213 N C -2.581 172.950 175.510 0.035 0.000 1.122 213 N CA -1.333 51.767 53.050 0.083 0.000 0.885 213 N CB 1.962 40.500 38.487 0.085 0.000 1.455 213 N HN -0.227 nan 8.380 nan 0.000 0.521 214 P HA -0.071 nan 4.420 nan 0.000 0.218 214 P C 1.544 178.845 177.300 0.002 0.000 1.149 214 P CA 0.590 63.689 63.100 -0.002 0.000 0.817 214 P CB 0.637 32.334 31.700 -0.006 0.000 0.785 215 V N 0.647 120.567 119.914 0.009 0.000 2.237 215 V HA -0.287 3.833 4.120 0.000 0.000 0.245 215 V C 2.537 178.637 176.094 0.010 0.000 1.046 215 V CA 2.317 64.622 62.300 0.009 0.000 1.007 215 V CB -1.807 30.023 31.823 0.011 0.000 0.638 215 V HN 0.109 nan 8.190 nan 0.000 0.445 216 A N -0.273 122.558 122.820 0.019 0.000 1.896 216 A HA -0.310 4.010 4.320 0.000 0.000 0.220 216 A C 2.313 179.904 177.584 0.012 0.000 1.206 216 A CA 2.604 54.655 52.037 0.023 0.000 0.647 216 A CB -0.883 18.143 19.000 0.043 0.000 0.828 216 A HN 0.483 nan 8.150 nan 0.000 0.455 217 L N 0.169 121.395 121.223 0.005 0.000 1.990 217 L HA -0.282 4.058 4.340 0.000 0.000 0.213 217 L C 3.115 179.976 176.870 -0.015 0.000 1.072 217 L CA 2.419 57.252 54.840 -0.012 0.000 0.755 217 L CB -0.472 41.570 42.059 -0.028 0.000 0.889 217 L HN 0.718 nan 8.230 nan 0.000 0.432 218 S N -0.507 115.187 115.700 -0.010 0.000 2.359 218 S HA -0.194 4.276 4.470 0.000 0.000 0.224 218 S C 1.399 175.994 174.600 -0.009 0.000 1.035 218 S CA 1.202 59.396 58.200 -0.010 0.000 1.018 218 S CB -0.949 62.250 63.200 -0.001 0.000 0.876 218 S HN 0.573 nan 8.310 nan 0.000 0.448 219 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 219 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481