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 3hqh_1_A DATA FIRST_RESID 28 DATA SEQUENCE KVVKFSYMWT INNFSFCREE MGEVIKSSTF SSGXXDKLKW CLRVNPKGLD DATA SEQUENCE EESKDYLSLY LLLVSCPXXE VRAKFKFSIL NAKGEETKAM ESQRAYRFVQ DATA SEQUENCE GKDWGFKKFI RRGFLLDEAN GLLPDDKLTL FCEVSVVQ 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.620 176.600 0.033 0.000 0.988 28 K CA 0.000 56.301 56.287 0.024 0.000 0.838 28 K CB 0.000 nan 32.500 nan 0.000 1.064 29 V N 1.023 120.958 119.914 0.036 0.000 2.680 29 V HA 0.723 4.853 4.120 0.016 0.000 0.309 29 V C -0.311 175.824 176.094 0.068 0.000 1.052 29 V CA -1.075 61.254 62.300 0.047 0.000 0.908 29 V CB 2.118 33.957 31.823 0.027 0.000 1.001 29 V HN 0.492 nan 8.190 nan 0.000 0.431 30 V N 4.528 124.505 119.914 0.105 0.000 2.350 30 V HA 0.463 4.593 4.120 0.016 0.000 0.285 30 V C -0.117 176.118 176.094 0.234 0.000 1.014 30 V CA -0.735 61.656 62.300 0.152 0.000 0.831 30 V CB 1.440 33.355 31.823 0.154 0.000 1.000 30 V HN 0.822 nan 8.190 nan 0.000 0.433 31 K N 5.352 125.870 120.400 0.195 0.000 2.206 31 K HA 0.771 5.101 4.320 0.016 0.000 0.264 31 K C -1.205 175.562 176.600 0.278 0.000 0.967 31 K CA -0.446 55.926 56.287 0.142 0.000 0.844 31 K CB 1.317 33.835 32.500 0.031 0.000 1.099 31 K HN 0.559 nan 8.250 nan 0.000 0.441 32 F N -0.235 119.701 119.950 -0.023 0.000 2.715 32 F HA 0.674 5.211 4.527 0.015 0.000 0.318 32 F C -0.908 174.870 175.800 -0.037 0.000 1.141 32 F CA -1.051 56.954 58.000 0.009 0.000 0.950 32 F CB 1.078 40.111 39.000 0.055 0.000 1.374 32 F HN 0.447 nan 8.300 nan 0.000 0.477 33 S N -0.139 115.614 115.700 0.088 0.000 2.671 33 S HA 0.808 5.287 4.470 0.016 0.000 0.277 33 S C -2.188 172.359 174.600 -0.089 0.000 1.165 33 S CA -0.747 57.331 58.200 -0.203 0.000 0.822 33 S CB 2.308 65.297 63.200 -0.352 0.000 1.150 33 S HN 1.338 nan 8.310 nan 0.000 0.479 34 Y N 0.508 120.492 120.300 -0.527 0.000 2.442 34 Y HA 0.585 5.144 4.550 0.014 0.000 0.330 34 Y C -1.345 174.442 175.900 -0.189 0.000 1.100 34 Y CA -0.808 56.997 58.100 -0.492 0.000 1.034 34 Y CB 1.936 39.552 38.460 -1.407 0.000 1.285 34 Y HN 1.004 nan 8.280 nan 0.000 0.440 35 M N 6.584 125.885 119.600 -0.498 0.000 2.149 35 M HA 0.299 4.788 4.480 0.016 0.000 0.342 35 M C -2.019 174.035 176.300 -0.410 0.000 1.068 35 M CA -0.553 54.653 55.300 -0.157 0.000 0.991 35 M CB 0.809 33.416 32.600 0.013 0.000 1.596 35 M HN 0.816 nan 8.290 nan 0.000 0.439 36 W N 5.893 127.031 121.300 -0.270 0.000 2.361 36 W HA 0.482 5.157 4.660 0.025 0.000 0.314 36 W C -1.330 175.169 176.519 -0.034 0.000 1.041 36 W CA -0.523 56.753 57.345 -0.115 0.000 1.241 36 W CB 1.318 30.845 29.460 0.111 0.000 1.279 36 W HN 0.519 nan 8.180 nan 0.000 0.436 37 T N 7.986 122.612 114.554 0.120 0.000 2.749 37 T HA 0.475 4.835 4.350 0.016 0.000 0.287 37 T C -0.094 174.485 174.700 -0.203 0.000 0.970 37 T CA -0.305 61.749 62.100 -0.077 0.000 0.980 37 T CB 0.489 69.357 68.868 -0.001 0.000 0.924 37 T HN 0.203 nan 8.240 nan 0.000 0.456 38 I N 4.628 124.976 120.570 -0.370 0.000 2.307 38 I HA 0.266 4.446 4.170 0.016 0.000 0.289 38 I C 0.387 176.449 176.117 -0.090 0.000 1.021 38 I CA -0.808 60.305 61.300 -0.311 0.000 1.224 38 I CB 0.718 38.430 38.000 -0.479 0.000 1.376 38 I HN 0.506 nan 8.210 nan 0.000 0.470 39 N N 6.134 124.825 118.700 -0.014 0.000 2.493 39 N HA 0.184 4.933 4.740 0.016 0.000 0.275 39 N C 0.090 175.618 175.510 0.028 0.000 1.186 39 N CA -0.335 52.724 53.050 0.016 0.000 0.978 39 N CB 0.576 39.081 38.487 0.030 0.000 1.184 39 N HN 0.496 nan 8.380 nan 0.000 0.487 40 N N 0.242 118.960 118.700 0.031 0.000 2.714 40 N HA -0.244 4.505 4.740 0.016 0.000 0.252 40 N C -0.617 174.890 175.510 -0.004 0.000 1.014 40 N CA 0.542 53.602 53.050 0.017 0.000 0.735 40 N CB -1.507 36.980 38.487 0.001 0.000 0.924 40 N HN 0.486 nan 8.380 nan 0.000 0.540 41 F N 1.161 121.040 119.950 -0.120 0.000 2.572 41 F HA 0.191 4.738 4.527 0.033 0.000 0.370 41 F C 0.875 176.551 175.800 -0.208 0.000 1.103 41 F CA 0.315 58.198 58.000 -0.194 0.000 1.286 41 F CB 0.672 39.523 39.000 -0.247 0.000 1.105 41 F HN 0.069 nan 8.300 nan 0.000 0.583 42 S N 4.699 119.808 115.700 -0.984 0.000 2.569 42 S HA 0.463 4.942 4.470 0.016 0.000 0.280 42 S C -0.017 174.048 174.600 -0.891 0.000 1.111 42 S CA -0.694 57.132 58.200 -0.624 0.000 0.887 42 S CB 0.767 63.790 63.200 -0.294 0.000 1.095 42 S HN 0.540 nan 8.310 nan 0.000 0.476 43 F N 1.390 121.184 119.950 -0.261 0.000 2.776 43 F HA 0.282 4.799 4.527 -0.018 0.000 0.300 43 F C 1.418 177.151 175.800 -0.113 0.000 1.116 43 F CA -0.270 57.640 58.000 -0.150 0.000 1.375 43 F CB 0.165 39.162 39.000 -0.004 0.000 1.109 43 F HN 0.530 nan 8.300 nan 0.000 0.585 44 C N 2.239 121.540 119.300 0.002 0.000 2.373 44 C HA 0.232 4.702 4.460 0.016 0.000 0.354 44 C C 2.184 177.145 174.990 -0.048 0.000 1.249 44 C CA -0.718 58.299 59.018 -0.002 0.000 1.784 44 C CB -0.418 27.320 27.740 -0.003 0.000 2.408 44 C HN 0.645 nan 8.230 nan 0.000 0.542 45 R N 3.387 123.877 120.500 -0.016 0.000 2.083 45 R HA -0.141 4.208 4.340 0.016 0.000 0.237 45 R C 2.116 178.402 176.300 -0.023 0.000 1.137 45 R CA 2.407 58.495 56.100 -0.020 0.000 0.951 45 R CB -0.275 30.030 30.300 0.008 0.000 0.851 45 R HN 0.965 nan 8.270 nan 0.000 0.434 46 E N -0.199 119.993 120.200 -0.013 0.000 2.463 46 E HA -0.190 4.169 4.350 0.016 0.000 0.201 46 E C 0.868 177.456 176.600 -0.020 0.000 1.045 46 E CA 1.215 57.608 56.400 -0.011 0.000 0.872 46 E CB 0.094 29.792 29.700 -0.004 0.000 0.797 46 E HN 0.575 nan 8.360 nan 0.000 0.538 47 E N -0.428 119.750 120.200 -0.037 0.000 2.290 47 E HA 0.051 4.411 4.350 0.016 0.000 0.199 47 E C 1.674 178.230 176.600 -0.073 0.000 0.912 47 E CA 0.263 56.634 56.400 -0.049 0.000 0.924 47 E CB 0.123 29.789 29.700 -0.056 0.000 0.901 47 E HN 0.160 nan 8.360 nan 0.000 0.487 48 M N -0.005 119.532 119.600 -0.105 0.000 2.325 48 M HA 0.177 4.666 4.480 0.016 0.000 0.265 48 M C 0.485 176.745 176.300 -0.066 0.000 1.094 48 M CA 1.355 56.572 55.300 -0.138 0.000 1.161 48 M CB 0.880 33.329 32.600 -0.251 0.000 1.358 48 M HN 0.104 nan 8.290 nan 0.000 0.446 49 G N 0.063 108.839 108.800 -0.040 0.000 2.650 49 G HA2 -0.145 3.824 3.960 0.016 0.000 0.686 49 G HA3 -0.145 3.824 3.960 0.016 0.000 0.686 49 G C -0.186 174.715 174.900 0.003 0.000 1.205 49 G CA -0.200 44.896 45.100 -0.007 0.000 0.781 49 G HN 0.398 nan 8.290 nan 0.000 0.648 50 E N -1.256 118.955 120.200 0.019 0.000 2.285 50 E HA 0.210 4.569 4.350 0.016 0.000 0.194 50 E C 0.716 177.348 176.600 0.054 0.000 0.997 50 E CA 1.140 57.560 56.400 0.034 0.000 0.845 50 E CB 0.411 30.130 29.700 0.030 0.000 0.782 50 E HN 0.418 nan 8.360 nan 0.000 0.491 51 V N 2.304 122.251 119.914 0.055 0.000 2.711 51 V HA 0.322 4.451 4.120 0.016 0.000 0.304 51 V C -0.621 175.535 176.094 0.103 0.000 1.097 51 V CA -0.851 61.498 62.300 0.081 0.000 0.906 51 V CB 1.980 33.835 31.823 0.054 0.000 1.015 51 V HN 0.088 nan 8.190 nan 0.000 0.427 52 I N 1.198 121.871 120.570 0.171 0.000 2.582 52 I HA 0.742 4.921 4.170 0.016 0.000 0.292 52 I C -0.877 175.444 176.117 0.341 0.000 1.066 52 I CA -0.817 60.629 61.300 0.244 0.000 1.053 52 I CB 2.362 40.530 38.000 0.279 0.000 1.241 52 I HN 0.473 nan 8.210 nan 0.000 0.421 53 K N 3.290 123.814 120.400 0.207 0.000 2.267 53 K HA 0.541 4.870 4.320 0.016 0.000 0.246 53 K C -0.087 176.328 176.600 -0.308 0.000 0.954 53 K CA -0.696 55.573 56.287 -0.030 0.000 0.824 53 K CB 2.490 34.953 32.500 -0.061 0.000 1.167 53 K HN 0.864 nan 8.250 nan 0.000 0.431 54 S N 0.050 115.166 115.700 -0.973 0.000 2.686 54 S HA 0.236 4.715 4.470 0.016 0.000 0.270 54 S C 0.383 174.700 174.600 -0.472 0.000 1.194 54 S CA -0.710 56.746 58.200 -1.239 0.000 0.990 54 S CB 1.485 63.611 63.200 -1.791 0.000 1.029 54 S HN 0.490 nan 8.310 nan 0.000 0.560 55 S N 0.292 115.816 115.700 -0.292 0.000 2.624 55 S HA 0.458 4.937 4.470 0.016 0.000 0.263 55 S C 0.453 174.933 174.600 -0.199 0.000 1.287 55 S CA -0.235 57.884 58.200 -0.135 0.000 0.990 55 S CB -0.258 62.948 63.200 0.009 0.000 0.950 55 S HN 1.040 nan 8.310 nan 0.000 0.561 56 T N 0.825 115.298 114.554 -0.134 0.000 2.828 56 T HA 0.587 4.946 4.350 0.016 0.000 0.290 56 T C -0.347 174.311 174.700 -0.071 0.000 1.019 56 T CA -0.423 61.584 62.100 -0.154 0.000 1.031 56 T CB 0.222 68.998 68.868 -0.152 0.000 1.001 56 T HN 0.755 nan 8.240 nan 0.000 0.531 57 F N -1.882 117.944 119.950 -0.207 0.000 2.741 57 F HA 0.771 5.308 4.527 0.015 0.000 0.311 57 F C -0.606 175.241 175.800 0.079 0.000 1.149 57 F CA -0.911 57.020 58.000 -0.114 0.000 0.930 57 F CB 0.964 39.802 39.000 -0.269 0.000 1.312 57 F HN 0.975 nan 8.300 nan 0.000 0.450 58 S N -0.549 115.245 115.700 0.157 0.000 2.790 58 S HA 0.505 4.984 4.470 0.016 0.000 0.292 58 S C 0.143 174.499 174.600 -0.408 0.000 1.197 58 S CA -0.066 58.064 58.200 -0.116 0.000 0.851 58 S CB 0.798 63.919 63.200 -0.132 0.000 1.217 58 S HN 1.393 nan 8.310 nan 0.000 0.526 59 S N -0.354 114.820 115.700 -0.877 0.000 2.446 59 S HA 0.466 4.945 4.470 0.016 0.000 0.225 59 S C 0.944 175.420 174.600 -0.206 0.000 1.016 59 S CA 0.440 58.207 58.200 -0.721 0.000 0.943 59 S CB -0.711 62.052 63.200 -0.728 0.000 0.786 59 S HN 1.470 nan 8.310 nan 0.000 0.508 64 K N 2.370 122.719 120.400 -0.084 0.000 2.361 64 K HA 0.269 4.599 4.320 0.016 0.000 0.196 64 K C 1.202 177.716 176.600 -0.143 0.000 1.039 64 K CA 0.602 56.831 56.287 -0.096 0.000 1.001 64 K CB -0.429 32.023 32.500 -0.079 0.000 0.795 64 K HN 0.505 nan 8.250 nan 0.000 0.495 65 L N 2.763 123.891 121.223 -0.159 0.000 2.385 65 L HA 0.184 4.534 4.340 0.016 0.000 0.281 65 L C -0.317 176.346 176.870 -0.345 0.000 1.106 65 L CA -0.651 54.018 54.840 -0.285 0.000 0.856 65 L CB 0.907 42.836 42.059 -0.217 0.000 1.186 65 L HN 0.136 nan 8.230 nan 0.000 0.453 66 K N 3.592 123.733 120.400 -0.432 0.000 2.183 66 K HA 0.404 4.733 4.320 0.016 0.000 0.274 66 K C -0.939 175.313 176.600 -0.580 0.000 1.009 66 K CA -0.280 55.780 56.287 -0.378 0.000 0.888 66 K CB 1.684 34.024 32.500 -0.265 0.000 1.078 66 K HN 0.313 nan 8.250 nan 0.000 0.459 67 W N 1.629 122.552 121.300 -0.629 0.000 2.850 67 W HA 0.562 5.231 4.660 0.014 0.000 0.349 67 W C 0.029 176.009 176.519 -0.898 0.000 1.133 67 W CA -0.447 56.428 57.345 -0.782 0.000 1.117 67 W CB 1.198 30.047 29.460 -1.018 0.000 1.442 67 W HN 0.674 nan 8.180 nan 0.000 0.575 68 C N -0.176 118.984 119.300 -0.233 0.000 3.311 68 C HA 0.802 5.272 4.460 0.016 0.000 0.325 68 C C -1.220 173.820 174.990 0.085 0.000 1.352 68 C CA -1.249 57.734 59.018 -0.057 0.000 1.308 68 C CB 0.263 27.909 27.740 -0.157 0.000 1.619 68 C HN 0.683 nan 8.230 nan 0.000 0.469 69 L N 2.279 123.502 121.223 0.001 0.000 2.343 69 L HA 0.703 5.053 4.340 0.016 0.000 0.275 69 L C 0.308 177.147 176.870 -0.051 0.000 1.056 69 L CA -0.430 54.416 54.840 0.010 0.000 0.804 69 L CB 1.144 43.251 42.059 0.080 0.000 1.203 69 L HN 0.865 nan 8.230 nan 0.000 0.440 70 R N 2.126 122.687 120.500 0.102 0.000 2.502 70 R HA 0.672 5.022 4.340 0.016 0.000 0.300 70 R C -2.041 174.419 176.300 0.265 0.000 0.984 70 R CA -0.426 55.775 56.100 0.169 0.000 0.882 70 R CB 2.034 32.405 30.300 0.117 0.000 1.180 70 R HN 0.450 nan 8.270 nan 0.000 0.444 71 V N 3.917 124.029 119.914 0.329 0.000 2.680 71 V HA 0.421 4.550 4.120 0.016 0.000 0.309 71 V C -0.789 175.440 176.094 0.225 0.000 1.052 71 V CA -0.980 61.479 62.300 0.266 0.000 0.908 71 V CB 2.260 34.228 31.823 0.242 0.000 1.001 71 V HN 0.739 nan 8.190 nan 0.000 0.431 72 N N 5.065 123.893 118.700 0.214 0.000 2.626 72 N HA 0.337 5.086 4.740 0.016 0.000 0.242 72 N C -2.197 173.422 175.510 0.182 0.000 1.005 72 N CA -1.586 51.573 53.050 0.182 0.000 0.905 72 N CB 1.947 40.553 38.487 0.198 0.000 1.128 72 N HN 0.262 nan 8.380 nan 0.000 0.512 73 P HA -0.189 nan 4.420 nan 0.000 0.218 73 P C -0.017 177.404 177.300 0.200 0.000 1.150 73 P CA 1.608 64.807 63.100 0.165 0.000 0.841 73 P CB 0.514 32.213 31.700 -0.001 0.000 0.784 74 K N -0.212 120.287 120.400 0.166 0.000 2.471 74 K HA 0.429 4.759 4.320 0.016 0.000 0.252 74 K C -0.120 176.584 176.600 0.174 0.000 0.938 74 K CA -0.806 55.588 56.287 0.177 0.000 0.796 74 K CB 1.503 34.087 32.500 0.139 0.000 1.161 74 K HN -0.085 nan 8.250 nan 0.000 0.425 75 G N 3.620 112.543 108.800 0.205 0.000 2.224 75 G HA2 -0.004 3.965 3.960 0.016 0.000 0.239 75 G HA3 -0.004 3.965 3.960 0.016 0.000 0.239 75 G C 0.687 175.675 174.900 0.147 0.000 1.240 75 G CA -0.205 45.013 45.100 0.196 0.000 0.896 75 G HN 0.695 nan 8.290 nan 0.000 0.496 76 L N 1.907 123.207 121.223 0.129 0.000 2.645 76 L HA 0.187 4.536 4.340 0.016 0.000 0.235 76 L C 0.636 177.551 176.870 0.075 0.000 1.150 76 L CA 0.246 55.139 54.840 0.089 0.000 0.911 76 L CB -0.769 41.330 42.059 0.066 0.000 1.077 76 L HN 0.680 nan 8.230 nan 0.000 0.438 77 D N -2.835 117.618 120.400 0.090 0.000 2.570 77 D HA 0.212 4.861 4.640 0.016 0.000 0.244 77 D C 0.624 176.976 176.300 0.087 0.000 1.178 77 D CA 0.178 54.223 54.000 0.075 0.000 0.881 77 D CB 1.400 42.241 40.800 0.068 0.000 1.453 77 D HN -0.146 nan 8.370 nan 0.000 0.447 78 E N 0.700 120.944 120.200 0.073 0.000 2.097 78 E HA -0.274 4.086 4.350 0.016 0.000 0.196 78 E C 1.647 178.304 176.600 0.095 0.000 1.000 78 E CA 2.066 58.511 56.400 0.077 0.000 0.804 78 E CB -0.862 28.874 29.700 0.059 0.000 0.740 78 E HN 0.735 nan 8.360 nan 0.000 0.454 79 E N 0.122 120.374 120.200 0.088 0.000 2.204 79 E HA -0.107 4.253 4.350 0.016 0.000 0.194 79 E C 1.655 178.332 176.600 0.128 0.000 0.989 79 E CA 1.291 57.747 56.400 0.092 0.000 0.824 79 E CB 0.013 29.750 29.700 0.062 0.000 0.756 79 E HN 0.620 nan 8.360 nan 0.000 0.477 80 S N -0.286 115.501 115.700 0.145 0.000 2.601 80 S HA 0.108 4.588 4.470 0.016 0.000 0.244 80 S C 1.209 175.982 174.600 0.289 0.000 1.001 80 S CA -0.433 57.898 58.200 0.217 0.000 0.984 80 S CB 0.259 63.549 63.200 0.149 0.000 0.842 80 S HN 0.245 nan 8.310 nan 0.000 0.474 81 K N 1.291 121.825 120.400 0.222 0.000 2.209 81 K HA -0.050 4.279 4.320 0.016 0.000 0.204 81 K C 0.279 176.978 176.600 0.164 0.000 1.048 81 K CA 1.437 57.827 56.287 0.172 0.000 0.940 81 K CB -0.283 32.288 32.500 0.118 0.000 0.729 81 K HN 0.213 nan 8.250 nan 0.000 0.451 82 D N -0.346 120.159 120.400 0.175 0.000 2.342 82 D HA 0.089 4.738 4.640 0.016 0.000 0.221 82 D C -0.497 175.712 176.300 -0.151 0.000 1.101 82 D CA 0.223 54.218 54.000 -0.008 0.000 0.837 82 D CB 0.111 40.839 40.800 -0.118 0.000 0.938 82 D HN 0.194 nan 8.370 nan 0.000 0.508 83 Y N -0.128 120.244 120.300 0.120 0.000 2.630 83 Y HA 0.458 5.018 4.550 0.017 0.000 0.337 83 Y C -0.108 175.893 175.900 0.168 0.000 1.051 83 Y CA -1.188 56.992 58.100 0.133 0.000 1.121 83 Y CB 1.966 40.494 38.460 0.113 0.000 1.299 83 Y HN -0.254 nan 8.280 nan 0.000 0.498 84 L N 0.976 122.420 121.223 0.369 0.000 2.307 84 L HA 0.611 4.960 4.340 0.016 0.000 0.284 84 L C -0.860 176.199 176.870 0.316 0.000 1.023 84 L CA -0.169 54.858 54.840 0.312 0.000 0.810 84 L CB 1.060 43.293 42.059 0.290 0.000 1.231 84 L HN 0.582 nan 8.230 nan 0.000 0.423 85 S N 5.253 121.102 115.700 0.247 0.000 2.489 85 S HA 0.638 5.118 4.470 0.016 0.000 0.291 85 S C -0.852 173.762 174.600 0.023 0.000 1.151 85 S CA -0.467 57.826 58.200 0.155 0.000 1.082 85 S CB 1.562 64.907 63.200 0.242 0.000 1.019 85 S HN 0.491 nan 8.310 nan 0.000 0.492 86 L N 4.021 125.084 121.223 -0.267 0.000 2.381 86 L HA 0.646 4.996 4.340 0.016 0.000 0.274 86 L C -1.950 174.441 176.870 -0.798 0.000 0.988 86 L CA -0.361 54.172 54.840 -0.511 0.000 0.824 86 L CB 0.743 42.251 42.059 -0.918 0.000 1.263 86 L HN 0.644 nan 8.230 nan 0.000 0.410 87 Y N 4.093 124.220 120.300 -0.289 0.000 2.570 87 Y HA 0.660 5.219 4.550 0.014 0.000 0.345 87 Y C -0.814 175.030 175.900 -0.093 0.000 1.014 87 Y CA -0.898 57.108 58.100 -0.157 0.000 1.063 87 Y CB 2.113 40.529 38.460 -0.074 0.000 1.272 87 Y HN 0.536 nan 8.280 nan 0.000 0.477 88 L N 3.538 124.884 121.223 0.204 0.000 2.296 88 L HA 0.681 5.030 4.340 0.016 0.000 0.286 88 L C -1.646 175.385 176.870 0.269 0.000 1.023 88 L CA -0.642 54.314 54.840 0.194 0.000 0.812 88 L CB 1.046 43.102 42.059 -0.005 0.000 1.223 88 L HN 0.599 nan 8.230 nan 0.000 0.421 89 L N 5.415 126.764 121.223 0.210 0.000 2.346 89 L HA 0.564 4.913 4.340 0.016 0.000 0.276 89 L C -1.362 175.551 176.870 0.072 0.000 1.006 89 L CA -0.562 54.371 54.840 0.155 0.000 0.817 89 L CB 1.763 43.845 42.059 0.038 0.000 1.272 89 L HN 0.665 nan 8.230 nan 0.000 0.421 90 L N 6.026 127.227 121.223 -0.036 0.000 2.268 90 L HA 0.344 4.694 4.340 0.016 0.000 0.289 90 L C 0.410 177.086 176.870 -0.323 0.000 1.064 90 L CA 0.370 54.936 54.840 -0.458 0.000 0.824 90 L CB 0.985 42.758 42.059 -0.478 0.000 1.202 90 L HN 0.660 nan 8.230 nan 0.000 0.433 91 V N 2.575 122.271 119.914 -0.363 0.000 2.256 91 V HA 0.015 4.145 4.120 0.016 0.000 0.240 91 V C 1.021 176.967 176.094 -0.247 0.000 1.036 91 V CA 1.430 63.577 62.300 -0.255 0.000 1.008 91 V CB -0.398 31.284 31.823 -0.235 0.000 0.648 91 V HN 0.897 nan 8.190 nan 0.000 0.453 92 S N -1.314 114.205 115.700 -0.303 0.000 2.502 92 S HA 0.553 5.033 4.470 0.016 0.000 0.304 92 S C -0.998 173.434 174.600 -0.280 0.000 1.097 92 S CA -0.680 57.376 58.200 -0.240 0.000 1.045 92 S CB 1.537 64.621 63.200 -0.193 0.000 1.019 92 S HN 0.338 nan 8.310 nan 0.000 0.481 93 C N 5.875 125.050 119.300 -0.208 0.000 2.381 93 C HA 0.854 5.323 4.460 0.016 0.000 0.328 93 C C -2.378 172.541 174.990 -0.119 0.000 1.190 93 C CA -0.722 58.185 59.018 -0.186 0.000 1.369 93 C CB 0.249 27.888 27.740 -0.170 0.000 2.029 93 C HN 1.038 nan 8.230 nan 0.000 0.448 98 V N 1.010 121.024 119.914 0.167 0.000 2.891 98 V HA 0.671 4.800 4.120 0.016 0.000 0.304 98 V C -0.988 175.313 176.094 0.344 0.000 1.171 98 V CA -0.911 61.526 62.300 0.229 0.000 0.943 98 V CB 1.980 33.942 31.823 0.231 0.000 1.037 98 V HN 0.399 nan 8.190 nan 0.000 0.427 99 R N 2.299 122.977 120.500 0.298 0.000 2.562 99 R HA 0.922 5.272 4.340 0.016 0.000 0.298 99 R C -0.697 175.796 176.300 0.322 0.000 0.961 99 R CA -0.524 55.755 56.100 0.298 0.000 0.881 99 R CB 2.253 32.636 30.300 0.138 0.000 1.159 99 R HN 0.904 nan 8.270 nan 0.000 0.450 100 A N 2.474 125.536 122.820 0.405 0.000 2.589 100 A HA 0.465 4.794 4.320 0.016 0.000 0.296 100 A C -1.333 176.427 177.584 0.293 0.000 1.062 100 A CA -0.891 51.315 52.037 0.282 0.000 0.686 100 A CB 1.612 20.716 19.000 0.172 0.000 1.282 100 A HN 0.589 nan 8.150 nan 0.000 0.404 101 K N 0.186 120.633 120.400 0.078 0.000 2.123 101 K HA 0.803 5.132 4.320 0.016 0.000 0.248 101 K C -1.189 175.367 176.600 -0.074 0.000 0.969 101 K CA -0.295 55.949 56.287 -0.072 0.000 0.882 101 K CB 1.408 33.812 32.500 -0.159 0.000 1.080 101 K HN 0.647 nan 8.250 nan 0.000 0.441 102 F N -1.119 118.730 119.950 -0.169 0.000 2.662 102 F HA 0.604 5.141 4.527 0.016 0.000 0.312 102 F C -1.062 174.493 175.800 -0.408 0.000 1.113 102 F CA -1.217 56.566 58.000 -0.361 0.000 0.951 102 F CB 1.376 40.105 39.000 -0.451 0.000 1.344 102 F HN 0.245 nan 8.300 nan 0.000 0.462 103 K N 1.506 121.689 120.400 -0.362 0.000 2.501 103 K HA 0.665 4.995 4.320 0.016 0.000 0.252 103 K C -2.471 173.963 176.600 -0.277 0.000 0.934 103 K CA -0.522 55.588 56.287 -0.295 0.000 0.797 103 K CB 1.818 34.231 32.500 -0.145 0.000 1.270 103 K HN 0.613 nan 8.250 nan 0.000 0.431 104 F N 1.105 121.160 119.950 0.174 0.000 2.532 104 F HA 0.538 5.077 4.527 0.020 0.000 0.321 104 F C 0.006 175.956 175.800 0.250 0.000 1.089 104 F CA -0.570 57.479 58.000 0.082 0.000 0.926 104 F CB 2.277 41.143 39.000 -0.223 0.000 1.168 104 F HN 0.578 nan 8.300 nan 0.000 0.459 105 S N 1.431 117.420 115.700 0.482 0.000 2.570 105 S HA 0.802 5.281 4.470 0.016 0.000 0.270 105 S C -1.277 173.567 174.600 0.407 0.000 1.149 105 S CA -0.910 57.563 58.200 0.455 0.000 0.837 105 S CB 1.439 64.826 63.200 0.311 0.000 1.124 105 S HN 0.471 nan 8.310 nan 0.000 0.465 106 I N 1.682 122.434 120.570 0.303 0.000 2.392 106 I HA 0.336 4.515 4.170 0.016 0.000 0.295 106 I C -0.963 175.218 176.117 0.108 0.000 0.985 106 I CA -1.001 60.415 61.300 0.193 0.000 1.221 106 I CB 1.257 39.327 38.000 0.117 0.000 1.366 106 I HN 0.425 nan 8.210 nan 0.000 0.467 107 L N 6.529 127.792 121.223 0.067 0.000 2.265 107 L HA 0.234 4.583 4.340 0.016 0.000 0.288 107 L C 0.241 177.105 176.870 -0.010 0.000 1.058 107 L CA -0.172 54.673 54.840 0.007 0.000 0.809 107 L CB 0.189 42.229 42.059 -0.031 0.000 1.179 107 L HN 0.650 nan 8.230 nan 0.000 0.429 108 N N 2.610 121.303 118.700 -0.012 0.000 2.366 108 N HA 0.289 5.038 4.740 0.016 0.000 0.277 108 N C 1.090 176.585 175.510 -0.025 0.000 1.275 108 N CA 0.070 53.111 53.050 -0.015 0.000 0.964 108 N CB 0.167 38.651 38.487 -0.006 0.000 1.167 108 N HN 0.486 nan 8.380 nan 0.000 0.568 109 A N -0.487 122.320 122.820 -0.021 0.000 1.997 109 A HA -0.252 4.078 4.320 0.016 0.000 0.221 109 A C 1.284 178.853 177.584 -0.024 0.000 1.172 109 A CA 1.847 53.870 52.037 -0.022 0.000 0.645 109 A CB -0.829 18.161 19.000 -0.016 0.000 0.813 109 A HN 0.774 nan 8.150 nan 0.000 0.454 110 K N -1.719 118.666 120.400 -0.024 0.000 2.493 110 K HA 0.399 4.728 4.320 0.016 0.000 0.207 110 K C 0.857 177.434 176.600 -0.037 0.000 1.033 110 K CA 0.425 56.695 56.287 -0.027 0.000 1.161 110 K CB -0.263 32.224 32.500 -0.021 0.000 0.873 110 K HN 0.794 nan 8.250 nan 0.000 0.491 111 G N 1.515 110.288 108.800 -0.046 0.000 2.168 111 G HA2 -0.315 3.655 3.960 0.016 0.000 0.263 111 G HA3 -0.315 3.655 3.960 0.016 0.000 0.263 111 G C -0.347 174.507 174.900 -0.076 0.000 0.977 111 G CA 0.405 45.464 45.100 -0.068 0.000 0.659 111 G HN 0.559 nan 8.290 nan 0.000 0.533 112 E N 0.291 120.461 120.200 -0.050 0.000 2.318 112 E HA 0.456 4.815 4.350 0.016 0.000 0.265 112 E C 0.070 176.654 176.600 -0.026 0.000 1.069 112 E CA -0.529 55.846 56.400 -0.041 0.000 0.893 112 E CB 0.910 30.596 29.700 -0.023 0.000 1.076 112 E HN 0.472 nan 8.360 nan 0.000 0.414 113 E N 1.257 121.450 120.200 -0.011 0.000 2.229 113 E HA 0.179 4.539 4.350 0.016 0.000 0.283 113 E C -0.622 176.000 176.600 0.037 0.000 1.030 113 E CA -0.160 56.259 56.400 0.032 0.000 0.836 113 E CB 1.170 30.907 29.700 0.061 0.000 1.068 113 E HN 0.452 nan 8.360 nan 0.000 0.401 114 T N -0.438 114.146 114.554 0.050 0.000 2.864 114 T HA 0.294 4.653 4.350 0.016 0.000 0.299 114 T C -0.508 174.200 174.700 0.012 0.000 1.166 114 T CA -1.202 60.911 62.100 0.022 0.000 1.007 114 T CB 1.265 70.138 68.868 0.010 0.000 1.219 114 T HN 0.323 nan 8.240 nan 0.000 0.506 115 K N -0.925 119.439 120.400 -0.060 0.000 3.071 115 K HA -0.126 4.203 4.320 0.016 0.000 0.262 115 K C 0.371 176.931 176.600 -0.066 0.000 0.977 115 K CA 0.854 57.043 56.287 -0.163 0.000 0.721 115 K CB -2.745 29.571 32.500 -0.307 0.000 1.293 115 K HN 1.214 nan 8.250 nan 0.000 0.475 116 A N 0.547 123.387 122.820 0.033 0.000 2.440 116 A HA 0.546 4.876 4.320 0.016 0.000 0.251 116 A C 0.279 177.908 177.584 0.075 0.000 1.089 116 A CA -0.035 52.082 52.037 0.133 0.000 0.779 116 A CB 0.395 19.450 19.000 0.091 0.000 1.022 116 A HN 0.435 nan 8.150 nan 0.000 0.492 117 M N 2.493 122.195 119.600 0.171 0.000 2.213 117 M HA 0.364 4.853 4.480 0.016 0.000 0.286 117 M C -0.771 175.501 176.300 -0.047 0.000 1.008 117 M CA -0.124 55.131 55.300 -0.074 0.000 0.937 117 M CB 1.486 33.981 32.600 -0.175 0.000 1.600 117 M HN 0.904 nan 8.290 nan 0.000 0.450 118 E N 3.491 123.626 120.200 -0.109 0.000 2.256 118 E HA 0.573 4.932 4.350 0.016 0.000 0.267 118 E C -1.134 175.457 176.600 -0.015 0.000 0.892 118 E CA -0.784 55.570 56.400 -0.075 0.000 0.775 118 E CB 1.817 31.452 29.700 -0.109 0.000 1.207 118 E HN 0.664 nan 8.360 nan 0.000 0.420 119 S N 2.731 118.297 115.700 -0.223 0.000 2.549 119 S HA 0.001 4.481 4.470 0.016 0.000 0.279 119 S C 1.012 175.524 174.600 -0.148 0.000 1.321 119 S CA -0.167 57.904 58.200 -0.215 0.000 1.054 119 S CB 1.251 63.982 63.200 -0.782 0.000 0.899 119 S HN 0.686 nan 8.310 nan 0.000 0.497 120 Q N 2.735 122.512 119.800 -0.039 0.000 2.020 120 Q HA -0.057 4.292 4.340 0.016 0.000 0.202 120 Q C 0.383 176.300 176.000 -0.137 0.000 0.982 120 Q CA 0.867 56.628 55.803 -0.071 0.000 0.838 120 Q CB -0.309 28.409 28.738 -0.033 0.000 0.899 120 Q HN 0.673 nan 8.270 nan 0.000 0.423 121 R N 0.132 120.511 120.500 -0.202 0.000 2.981 121 R HA 0.675 5.025 4.340 0.016 0.000 0.228 121 R C -0.978 175.069 176.300 -0.422 0.000 1.421 121 R CA -0.193 55.719 56.100 -0.314 0.000 1.073 121 R CB 0.589 30.657 30.300 -0.387 0.000 1.568 121 R HN 0.242 nan 8.270 nan 0.000 0.514 122 A N 0.208 122.786 122.820 -0.404 0.000 2.304 122 A HA 0.604 4.933 4.320 0.016 0.000 0.301 122 A C -1.216 176.017 177.584 -0.585 0.000 1.132 122 A CA -0.169 51.698 52.037 -0.283 0.000 0.819 122 A CB 0.225 19.158 19.000 -0.111 0.000 1.094 122 A HN 0.531 nan 8.150 nan 0.000 0.492 123 Y N -0.230 119.984 120.300 -0.143 0.000 2.524 123 Y HA 0.564 5.124 4.550 0.017 0.000 0.344 123 Y C 0.594 176.402 175.900 -0.153 0.000 1.012 123 Y CA -0.567 57.269 58.100 -0.439 0.000 1.068 123 Y CB 1.650 39.339 38.460 -1.285 0.000 1.249 123 Y HN 0.766 nan 8.280 nan 0.000 0.468 124 R N 2.000 122.517 120.500 0.027 0.000 2.234 124 R HA 0.433 4.782 4.340 0.016 0.000 0.324 124 R C -1.847 174.580 176.300 0.213 0.000 1.054 124 R CA -0.057 56.151 56.100 0.181 0.000 0.912 124 R CB 0.151 30.540 30.300 0.149 0.000 1.030 124 R HN 0.548 nan 8.270 nan 0.000 0.455 125 F N 4.132 124.280 119.950 0.331 0.000 2.492 125 F HA 0.474 5.010 4.527 0.015 0.000 0.327 125 F C 0.038 175.904 175.800 0.109 0.000 1.079 125 F CA -0.602 57.565 58.000 0.278 0.000 0.967 125 F CB 2.036 41.218 39.000 0.304 0.000 1.169 125 F HN 0.260 nan 8.300 nan 0.000 0.472 126 V N -0.427 119.617 119.914 0.216 0.000 3.130 126 V HA 0.507 4.637 4.120 0.016 0.000 0.310 126 V C -0.701 175.401 176.094 0.013 0.000 1.158 126 V CA -1.317 61.028 62.300 0.074 0.000 1.029 126 V CB 1.514 33.361 31.823 0.041 0.000 1.057 126 V HN 0.794 nan 8.190 nan 0.000 0.436 127 Q N 0.816 120.584 119.800 -0.053 0.000 2.283 127 Q HA 0.378 4.728 4.340 0.016 0.000 0.301 127 Q C 1.218 177.175 176.000 -0.073 0.000 1.063 127 Q CA 1.667 57.414 55.803 -0.094 0.000 0.952 127 Q CB 0.221 28.898 28.738 -0.102 0.000 1.166 127 Q HN 2.240 nan 8.270 nan 0.000 0.381 128 G N 2.989 111.738 108.800 -0.084 0.000 2.179 128 G HA2 -0.302 3.667 3.960 0.016 0.000 0.260 128 G HA3 -0.302 3.667 3.960 0.016 0.000 0.260 128 G C -0.151 174.702 174.900 -0.078 0.000 0.977 128 G CA 0.431 45.483 45.100 -0.080 0.000 0.641 128 G HN 0.620 nan 8.290 nan 0.000 0.533 129 K N 1.385 121.764 120.400 -0.035 0.000 2.156 129 K HA 0.588 4.917 4.320 0.016 0.000 0.271 129 K C -0.136 176.477 176.600 0.021 0.000 0.995 129 K CA -0.360 55.885 56.287 -0.070 0.000 0.890 129 K CB 0.971 33.447 32.500 -0.040 0.000 1.073 129 K HN 0.383 nan 8.250 nan 0.000 0.454 130 D N 1.163 121.448 120.400 -0.190 0.000 2.490 130 D HA 0.545 5.195 4.640 0.016 0.000 0.232 130 D C -1.193 174.901 176.300 -0.343 0.000 1.053 130 D CA -0.534 53.440 54.000 -0.044 0.000 0.914 130 D CB 0.548 41.294 40.800 -0.090 0.000 1.431 130 D HN 0.478 nan 8.370 nan 0.000 0.483 131 W N -0.286 121.065 121.300 0.085 0.000 3.127 131 W HA 0.655 5.324 4.660 0.015 0.000 0.330 131 W C 0.224 176.666 176.519 -0.129 0.000 1.187 131 W CA -0.476 56.804 57.345 -0.109 0.000 1.198 131 W CB 2.818 32.079 29.460 -0.332 0.000 1.408 131 W HN 0.836 nan 8.180 nan 0.000 0.529 132 G N 0.406 109.282 108.800 0.127 0.000 2.435 132 G HA2 0.490 4.460 3.960 0.016 0.000 0.228 132 G HA3 0.490 4.460 3.960 0.016 0.000 0.228 132 G C -2.306 172.140 174.900 -0.757 0.000 1.198 132 G CA -0.866 44.051 45.100 -0.306 0.000 0.948 132 G HN 0.184 nan 8.290 nan 0.000 0.487 133 F N 1.284 121.121 119.950 -0.188 0.000 2.612 133 F HA 0.408 4.944 4.527 0.014 0.000 0.332 133 F C 1.314 176.987 175.800 -0.211 0.000 1.167 133 F CA -0.913 57.055 58.000 -0.054 0.000 0.970 133 F CB 2.371 41.481 39.000 0.184 0.000 1.234 133 F HN 0.662 nan 8.300 nan 0.000 0.453 134 K N 1.126 121.550 120.400 0.040 0.000 2.211 134 K HA -0.002 4.327 4.320 0.016 0.000 0.203 134 K C 0.112 176.766 176.600 0.090 0.000 1.050 134 K CA 1.257 57.600 56.287 0.095 0.000 0.945 134 K CB 0.147 32.757 32.500 0.184 0.000 0.732 134 K HN 0.449 nan 8.250 nan 0.000 0.451 135 K N 0.720 121.130 120.400 0.016 0.000 2.901 135 K HA 0.113 4.443 4.320 0.016 0.000 0.199 135 K C -0.265 176.341 176.600 0.011 0.000 1.140 135 K CA -0.434 55.700 56.287 -0.255 0.000 1.030 135 K CB 0.250 32.268 32.500 -0.804 0.000 1.437 135 K HN 0.021 nan 8.250 nan 0.000 0.552 136 F N 1.461 121.457 119.950 0.077 0.000 2.113 136 F HA 0.045 4.579 4.527 0.012 0.000 0.297 136 F C 0.436 176.295 175.800 0.097 0.000 1.103 136 F CA 0.710 58.766 58.000 0.093 0.000 1.248 136 F CB 0.307 39.371 39.000 0.107 0.000 0.999 136 F HN 0.181 nan 8.300 nan 0.000 0.475 137 I N -0.157 120.414 120.570 0.003 0.000 2.775 137 I HA 0.278 4.457 4.170 0.016 0.000 0.295 137 I C -0.781 175.416 176.117 0.134 0.000 1.287 137 I CA -0.800 60.422 61.300 -0.130 0.000 1.029 137 I CB 1.584 39.359 38.000 -0.374 0.000 1.282 137 I HN -0.210 nan 8.210 nan 0.000 0.426 138 R N 5.311 125.774 120.500 -0.061 0.000 2.449 138 R HA 0.214 4.564 4.340 0.016 0.000 0.296 138 R C 0.787 177.063 176.300 -0.041 0.000 1.047 138 R CA -0.015 55.899 56.100 -0.311 0.000 1.018 138 R CB 0.565 30.735 30.300 -0.216 0.000 0.962 138 R HN 0.647 nan 8.270 nan 0.000 0.428 139 R N 1.761 122.237 120.500 -0.040 0.000 2.193 139 R HA -0.116 4.233 4.340 0.016 0.000 0.229 139 R C 1.984 178.317 176.300 0.054 0.000 1.110 139 R CA 1.414 57.604 56.100 0.150 0.000 0.988 139 R CB -0.061 30.355 30.300 0.195 0.000 0.871 139 R HN 0.768 nan 8.270 nan 0.000 0.458 140 G N -0.598 108.185 108.800 -0.028 0.000 2.430 140 G HA2 -0.210 3.760 3.960 0.016 0.000 0.216 140 G HA3 -0.210 3.760 3.960 0.016 0.000 0.216 140 G C 1.057 175.938 174.900 -0.031 0.000 1.146 140 G CA 0.083 45.142 45.100 -0.067 0.000 0.793 140 G HN 0.176 nan 8.290 nan 0.000 0.537 141 F N 0.211 120.108 119.950 -0.089 0.000 2.206 141 F HA 0.107 4.642 4.527 0.013 0.000 0.298 141 F C 2.424 178.206 175.800 -0.029 0.000 1.090 141 F CA 0.430 58.391 58.000 -0.066 0.000 1.323 141 F CB -0.036 38.917 39.000 -0.079 0.000 1.028 141 F HN -0.009 nan 8.300 nan 0.000 0.492 142 L N -0.301 121.042 121.223 0.200 0.000 2.042 142 L HA -0.232 4.118 4.340 0.016 0.000 0.210 142 L C 2.286 179.262 176.870 0.176 0.000 1.076 142 L CA 1.606 56.557 54.840 0.185 0.000 0.749 142 L CB -1.194 41.038 42.059 0.289 0.000 0.893 142 L HN 0.115 nan 8.230 nan 0.000 0.432 143 L N -0.955 120.327 121.223 0.099 0.000 2.042 143 L HA -0.190 4.159 4.340 0.016 0.000 0.210 143 L C 0.631 177.481 176.870 -0.034 0.000 1.076 143 L CA 0.604 55.433 54.840 -0.018 0.000 0.749 143 L CB -0.531 41.397 42.059 -0.219 0.000 0.893 143 L HN 0.193 nan 8.230 nan 0.000 0.432 144 D N 0.464 120.811 120.400 -0.088 0.000 2.402 144 D HA -0.109 4.540 4.640 0.016 0.000 0.268 144 D C 1.161 177.423 176.300 -0.063 0.000 1.294 144 D CA 0.361 54.290 54.000 -0.118 0.000 0.945 144 D CB 0.704 41.363 40.800 -0.235 0.000 1.112 144 D HN 0.131 nan 8.370 nan 0.000 0.517 145 E N 3.064 123.238 120.200 -0.043 0.000 2.265 145 E HA -0.198 4.161 4.350 0.016 0.000 0.196 145 E C 1.734 178.317 176.600 -0.029 0.000 0.996 145 E CA 0.870 57.257 56.400 -0.021 0.000 0.832 145 E CB 0.099 29.790 29.700 -0.014 0.000 0.756 145 E HN 0.590 nan 8.360 nan 0.000 0.491 146 A N 1.085 123.874 122.820 -0.050 0.000 2.019 146 A HA -0.192 4.137 4.320 0.016 0.000 0.219 146 A C 1.832 179.395 177.584 -0.035 0.000 1.164 146 A CA 1.428 53.436 52.037 -0.049 0.000 0.644 146 A CB -0.394 18.562 19.000 -0.072 0.000 0.805 146 A HN 0.278 nan 8.150 nan 0.000 0.449 147 N N -0.618 118.062 118.700 -0.033 0.000 2.354 147 N HA 0.016 4.765 4.740 0.016 0.000 0.179 147 N C 1.193 176.709 175.510 0.010 0.000 1.021 147 N CA 1.078 54.132 53.050 0.006 0.000 0.887 147 N CB -0.206 38.310 38.487 0.047 0.000 0.974 147 N HN 0.624 nan 8.380 nan 0.000 0.437 148 G N 1.222 110.021 108.800 -0.001 0.000 2.295 148 G HA2 -0.227 3.743 3.960 0.016 0.000 0.287 148 G HA3 -0.227 3.743 3.960 0.016 0.000 0.287 148 G C 0.473 175.369 174.900 -0.007 0.000 1.055 148 G CA 0.005 45.102 45.100 -0.005 0.000 0.922 148 G HN 0.204 nan 8.290 nan 0.000 0.503 149 L N -1.049 120.171 121.223 -0.005 0.000 2.513 149 L HA 0.428 4.778 4.340 0.016 0.000 0.222 149 L C 1.835 178.662 176.870 -0.070 0.000 1.096 149 L CA 0.877 55.703 54.840 -0.023 0.000 0.857 149 L CB 0.259 42.318 42.059 0.000 0.000 1.026 149 L HN 0.439 nan 8.230 nan 0.000 0.469 150 L N 1.938 123.130 121.223 -0.052 0.000 2.999 150 L HA 0.283 4.632 4.340 0.016 0.000 0.263 150 L C -2.108 174.745 176.870 -0.028 0.000 1.320 150 L CA -1.244 53.552 54.840 -0.073 0.000 0.913 150 L CB 0.577 42.606 42.059 -0.049 0.000 1.296 150 L HN -0.024 nan 8.230 nan 0.000 0.546 151 P HA 0.022 nan 4.420 nan 0.000 0.262 151 P C 0.443 177.738 177.300 -0.008 0.000 1.199 151 P CA 1.291 64.382 63.100 -0.015 0.000 0.763 151 P CB 0.367 32.055 31.700 -0.021 0.000 0.790 152 D N 1.842 122.245 120.400 0.006 0.000 2.751 152 D HA -0.207 4.443 4.640 0.016 0.000 0.233 152 D C 0.451 176.765 176.300 0.022 0.000 1.149 152 D CA 1.087 55.095 54.000 0.013 0.000 0.682 152 D CB -2.506 38.298 40.800 0.007 0.000 1.068 152 D HN 0.561 nan 8.370 nan 0.000 0.429 153 D N -1.667 118.754 120.400 0.035 0.000 2.837 153 D HA -0.145 4.504 4.640 0.016 0.000 0.230 153 D C 0.069 176.397 176.300 0.047 0.000 1.152 153 D CA 1.770 55.809 54.000 0.066 0.000 0.736 153 D CB -0.900 39.947 40.800 0.078 0.000 1.084 153 D HN 0.979 nan 8.370 nan 0.000 0.429 154 K N 0.049 120.441 120.400 -0.013 0.000 2.323 154 K HA 0.523 4.852 4.320 0.016 0.000 0.259 154 K C -0.559 175.960 176.600 -0.135 0.000 0.947 154 K CA -0.972 55.285 56.287 -0.051 0.000 0.819 154 K CB 2.055 34.532 32.500 -0.039 0.000 1.109 154 K HN -0.063 nan 8.250 nan 0.000 0.429 155 L N 2.623 123.719 121.223 -0.212 0.000 2.280 155 L HA 0.378 4.727 4.340 0.016 0.000 0.287 155 L C -0.983 175.744 176.870 -0.239 0.000 1.023 155 L CA 0.214 54.871 54.840 -0.305 0.000 0.819 155 L CB 1.636 43.368 42.059 -0.545 0.000 1.212 155 L HN 0.494 nan 8.230 nan 0.000 0.420 156 T N 6.700 121.166 114.554 -0.147 0.000 2.772 156 T HA 0.558 4.917 4.350 0.016 0.000 0.288 156 T C -0.197 174.500 174.700 -0.005 0.000 0.994 156 T CA -0.261 61.790 62.100 -0.082 0.000 0.951 156 T CB 0.447 69.286 68.868 -0.049 0.000 0.933 156 T HN 0.414 nan 8.240 nan 0.000 0.447 157 L N 3.368 124.612 121.223 0.035 0.000 2.325 157 L HA 0.670 5.020 4.340 0.016 0.000 0.278 157 L C -0.824 176.201 176.870 0.260 0.000 1.023 157 L CA -1.060 53.866 54.840 0.144 0.000 0.811 157 L CB 1.417 43.539 42.059 0.106 0.000 1.249 157 L HN 0.520 nan 8.230 nan 0.000 0.431 158 F N 3.030 123.040 119.950 0.101 0.000 2.477 158 F HA 0.507 5.042 4.527 0.014 0.000 0.335 158 F C -0.542 175.347 175.800 0.149 0.000 1.130 158 F CA -1.043 57.003 58.000 0.077 0.000 0.948 158 F CB 1.330 40.357 39.000 0.045 0.000 1.154 158 F HN 0.444 nan 8.300 nan 0.000 0.439 159 C N 6.219 125.289 119.300 -0.383 0.000 2.417 159 C HA 0.682 5.151 4.460 0.016 0.000 0.324 159 C C -0.909 173.719 174.990 -0.603 0.000 1.240 159 C CA -0.241 58.639 59.018 -0.229 0.000 1.632 159 C CB 0.663 28.476 27.740 0.122 0.000 2.241 159 C HN 0.921 nan 8.230 nan 0.000 0.499 160 E N 3.845 123.769 120.200 -0.460 0.000 2.191 160 E HA 0.556 4.915 4.350 0.016 0.000 0.263 160 E C -1.141 175.200 176.600 -0.431 0.000 0.881 160 E CA -0.455 55.668 56.400 -0.461 0.000 0.757 160 E CB 2.019 31.530 29.700 -0.315 0.000 1.147 160 E HN 0.564 nan 8.360 nan 0.000 0.414 161 V N 2.006 121.517 119.914 -0.672 0.000 2.513 161 V HA 0.412 4.541 4.120 0.016 0.000 0.299 161 V C -0.243 175.454 176.094 -0.662 0.000 1.035 161 V CA -0.757 61.067 62.300 -0.792 0.000 0.889 161 V CB 1.920 32.901 31.823 -1.403 0.000 0.988 161 V HN 0.590 nan 8.190 nan 0.000 0.440 162 S N 3.015 118.509 115.700 -0.344 0.000 2.669 162 S HA 0.511 4.990 4.470 0.016 0.000 0.315 162 S C -0.402 174.173 174.600 -0.041 0.000 1.106 162 S CA -0.457 57.658 58.200 -0.141 0.000 1.107 162 S CB 1.475 64.617 63.200 -0.096 0.000 0.990 162 S HN 0.465 nan 8.310 nan 0.000 0.471 163 V N 4.085 124.048 119.914 0.082 0.000 2.432 163 V HA 0.290 4.419 4.120 0.016 0.000 0.275 163 V C 0.216 176.385 176.094 0.124 0.000 1.043 163 V CA -0.644 61.751 62.300 0.159 0.000 0.925 163 V CB 1.408 33.406 31.823 0.292 0.000 0.985 163 V HN 0.639 nan 8.190 nan 0.000 0.466 164 V N 5.930 125.912 119.914 0.112 0.000 2.488 164 V HA 0.219 4.349 4.120 0.016 0.000 0.277 164 V C 0.423 176.567 176.094 0.083 0.000 1.046 164 V CA -0.461 61.886 62.300 0.077 0.000 0.986 164 V CB 1.065 32.923 31.823 0.058 0.000 0.989 164 V HN 0.840 nan 8.190 nan 0.000 0.475 165 Q N 0.000 119.838 119.800 0.063 0.000 2.315 165 Q HA 0.000 4.349 4.340 0.016 0.000 0.214 165 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 165 Q CB 0.000 28.765 28.738 0.046 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481