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 2b8q_1_E DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 0 G C 0.000 174.928 174.900 0.047 0.000 0.946 0 G CA 0.000 45.120 45.100 0.034 0.000 0.502 1 L N 0.778 122.028 121.223 0.045 0.000 2.410 1 L HA 0.638 4.976 4.340 -0.004 0.000 0.273 1 L C 0.156 177.066 176.870 0.067 0.000 1.152 1 L CA 0.111 54.986 54.840 0.059 0.000 0.855 1 L CB 0.686 42.772 42.059 0.045 0.000 1.129 1 L HN 0.444 nan 8.230 nan 0.000 0.463 2 Q N 5.069 124.924 119.800 0.092 0.000 2.605 2 Q HA 0.629 4.967 4.340 -0.004 0.000 0.296 2 Q C -1.375 174.683 176.000 0.096 0.000 1.056 2 Q CA -1.137 54.715 55.803 0.083 0.000 0.778 2 Q CB 2.319 31.102 28.738 0.075 0.000 1.497 2 Q HN 0.564 nan 8.270 nan 0.000 0.443 3 R N 0.479 121.025 120.500 0.077 0.000 2.538 3 R HA 0.553 4.891 4.340 -0.004 0.000 0.292 3 R C -1.118 175.225 176.300 0.072 0.000 1.008 3 R CA -0.438 55.709 56.100 0.078 0.000 0.896 3 R CB 2.341 32.674 30.300 0.055 0.000 1.187 3 R HN 0.618 nan 8.270 nan 0.000 0.440 4 T N 1.864 116.465 114.554 0.078 0.000 2.916 4 T HA 0.563 4.911 4.350 -0.004 0.000 0.292 4 T C -1.206 173.563 174.700 0.115 0.000 1.064 4 T CA -0.689 61.458 62.100 0.078 0.000 1.011 4 T CB 1.532 70.416 68.868 0.026 0.000 1.152 4 T HN 0.416 nan 8.240 nan 0.000 0.510 5 L N 3.602 124.912 121.223 0.146 0.000 2.309 5 L HA 0.855 5.193 4.340 -0.004 0.000 0.282 5 L C -1.287 175.694 176.870 0.185 0.000 1.036 5 L CA -0.402 54.552 54.840 0.190 0.000 0.806 5 L CB 1.425 43.654 42.059 0.285 0.000 1.220 5 L HN 0.480 nan 8.230 nan 0.000 0.429 6 V N 5.906 125.913 119.914 0.155 0.000 2.656 6 V HA 0.489 4.606 4.120 -0.004 0.000 0.307 6 V C -0.455 175.664 176.094 0.042 0.000 1.051 6 V CA -0.564 61.822 62.300 0.144 0.000 0.893 6 V CB 1.994 33.964 31.823 0.244 0.000 0.999 6 V HN 0.607 nan 8.190 nan 0.000 0.426 7 L N 5.257 126.498 121.223 0.030 0.000 2.333 7 L HA 0.607 4.945 4.340 -0.004 0.000 0.280 7 L C -0.739 176.134 176.870 0.005 0.000 1.004 7 L CA -0.491 54.265 54.840 -0.139 0.000 0.820 7 L CB 2.089 43.928 42.059 -0.366 0.000 1.247 7 L HN 0.476 nan 8.230 nan 0.000 0.416 8 I N 3.793 124.389 120.570 0.043 0.000 2.297 8 I HA 0.218 4.386 4.170 -0.004 0.000 0.291 8 I C 0.157 176.388 176.117 0.190 0.000 1.033 8 I CA -0.554 60.822 61.300 0.128 0.000 1.253 8 I CB 1.036 39.122 38.000 0.143 0.000 1.396 8 I HN 0.536 nan 8.210 nan 0.000 0.476 9 K N 7.228 127.723 120.400 0.158 0.000 2.258 9 K HA 0.183 4.501 4.320 -0.004 0.000 0.264 9 K C -1.665 175.062 176.600 0.212 0.000 1.007 9 K CA -1.309 55.053 56.287 0.125 0.000 0.941 9 K CB 0.338 32.958 32.500 0.201 0.000 0.966 9 K HN 0.215 nan 8.250 nan 0.000 0.480 10 P HA -0.284 nan 4.420 nan 0.000 0.218 10 P C 0.631 178.069 177.300 0.231 0.000 1.154 10 P CA 1.656 64.760 63.100 0.006 0.000 0.872 10 P CB 0.031 31.505 31.700 -0.376 0.000 0.790 11 D N -0.623 119.960 120.400 0.304 0.000 2.263 11 D HA -0.139 4.498 4.640 -0.004 0.000 0.208 11 D C 1.667 178.093 176.300 0.210 0.000 0.971 11 D CA 1.477 55.663 54.000 0.308 0.000 0.867 11 D CB -0.907 40.106 40.800 0.356 0.000 0.929 11 D HN 0.166 nan 8.370 nan 0.000 0.492 12 A N -0.011 122.935 122.820 0.209 0.000 1.929 12 A HA 0.021 4.339 4.320 -0.004 0.000 0.216 12 A C 1.911 179.483 177.584 -0.019 0.000 1.176 12 A CA 0.600 52.672 52.037 0.058 0.000 0.628 12 A CB -0.806 18.184 19.000 -0.017 0.000 0.816 12 A HN 0.172 nan 8.150 nan 0.000 0.444 13 F N -0.130 119.859 119.950 0.064 0.000 2.234 13 F HA -0.005 4.523 4.527 0.001 0.000 0.296 13 F C 2.298 178.132 175.800 0.056 0.000 1.089 13 F CA 1.358 59.398 58.000 0.066 0.000 1.343 13 F CB -0.405 38.644 39.000 0.082 0.000 1.040 13 F HN 0.273 nan 8.300 nan 0.000 0.498 14 E N 1.088 121.436 120.200 0.247 0.000 2.085 14 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 14 E C 1.709 178.370 176.600 0.103 0.000 0.994 14 E CA 1.543 58.037 56.400 0.157 0.000 0.801 14 E CB -0.138 29.651 29.700 0.148 0.000 0.743 14 E HN 0.276 nan 8.360 nan 0.000 0.453 15 R N -0.466 120.085 120.500 0.084 0.000 2.359 15 R HA 0.257 4.595 4.340 -0.004 0.000 0.231 15 R C -0.083 176.228 176.300 0.018 0.000 0.913 15 R CA 0.611 56.739 56.100 0.047 0.000 1.075 15 R CB 0.262 30.588 30.300 0.042 0.000 1.087 15 R HN -0.042 nan 8.270 nan 0.000 0.515 16 S N 0.684 116.389 115.700 0.008 0.000 3.682 16 S HA -0.128 4.339 4.470 -0.004 0.000 0.354 16 S C 0.414 174.979 174.600 -0.058 0.000 1.034 16 S CA 0.468 58.651 58.200 -0.029 0.000 1.084 16 S CB -1.267 61.928 63.200 -0.008 0.000 0.903 16 S HN 0.419 nan 8.310 nan 0.000 0.470 17 L N -0.649 120.525 121.223 -0.082 0.000 2.857 17 L HA 0.177 4.515 4.340 -0.004 0.000 0.249 17 L C 1.868 178.664 176.870 -0.122 0.000 1.172 17 L CA -0.091 54.704 54.840 -0.075 0.000 0.980 17 L CB 0.204 42.240 42.059 -0.039 0.000 1.299 17 L HN 0.307 nan 8.230 nan 0.000 0.535 18 V N 0.827 120.605 119.914 -0.226 0.000 2.255 18 V HA -0.341 3.777 4.120 -0.004 0.000 0.247 18 V C 2.745 178.755 176.094 -0.140 0.000 1.051 18 V CA 2.340 64.469 62.300 -0.285 0.000 1.018 18 V CB -0.643 30.862 31.823 -0.530 0.000 0.641 18 V HN 0.567 nan 8.190 nan 0.000 0.445 19 A N -0.106 122.649 122.820 -0.109 0.000 1.930 19 A HA -0.234 4.083 4.320 -0.004 0.000 0.217 19 A C 2.182 179.746 177.584 -0.035 0.000 1.175 19 A CA 1.904 53.908 52.037 -0.055 0.000 0.627 19 A CB -0.521 18.451 19.000 -0.046 0.000 0.815 19 A HN 0.621 nan 8.150 nan 0.000 0.443 20 E N 0.597 120.772 120.200 -0.041 0.000 2.058 20 E HA -0.195 4.153 4.350 -0.004 0.000 0.194 20 E C 1.651 178.238 176.600 -0.021 0.000 0.997 20 E CA 1.920 58.304 56.400 -0.027 0.000 0.801 20 E CB -0.437 29.246 29.700 -0.028 0.000 0.746 20 E HN 0.647 nan 8.360 nan 0.000 0.450 21 I N -0.172 120.382 120.570 -0.026 0.000 2.202 21 I HA -0.243 3.925 4.170 -0.004 0.000 0.242 21 I C 2.590 178.708 176.117 0.002 0.000 1.091 21 I CA 1.225 62.517 61.300 -0.014 0.000 1.368 21 I CB -0.308 37.684 38.000 -0.012 0.000 1.058 21 I HN 0.201 nan 8.210 nan 0.000 0.410 22 M N 0.422 120.034 119.600 0.021 0.000 2.213 22 M HA -0.106 4.372 4.480 -0.004 0.000 0.263 22 M C 2.331 178.658 176.300 0.045 0.000 1.062 22 M CA 1.827 57.170 55.300 0.072 0.000 1.105 22 M CB -0.741 31.914 32.600 0.092 0.000 1.385 22 M HN 0.378 nan 8.290 nan 0.000 0.417 23 G N 0.139 108.950 108.800 0.018 0.000 2.408 23 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.217 23 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.217 23 G C 1.630 176.532 174.900 0.003 0.000 1.150 23 G CA 0.503 45.610 45.100 0.012 0.000 0.776 23 G HN 0.373 nan 8.290 nan 0.000 0.542 24 R N -0.268 120.226 120.500 -0.009 0.000 2.096 24 R HA 0.096 4.434 4.340 -0.004 0.000 0.235 24 R C 2.499 178.785 176.300 -0.022 0.000 1.127 24 R CA 0.952 57.043 56.100 -0.015 0.000 0.968 24 R CB -0.265 30.022 30.300 -0.022 0.000 0.861 24 R HN 0.396 nan 8.270 nan 0.000 0.440 25 I N 0.129 120.662 120.570 -0.062 0.000 2.233 25 I HA -0.205 3.963 4.170 -0.004 0.000 0.243 25 I C 2.526 178.629 176.117 -0.023 0.000 1.093 25 I CA 1.088 62.309 61.300 -0.132 0.000 1.380 25 I CB -0.301 37.442 38.000 -0.428 0.000 1.067 25 I HN 0.244 nan 8.210 nan 0.000 0.413 26 E N 1.809 122.009 120.200 0.001 0.000 2.118 26 E HA -0.262 4.086 4.350 -0.004 0.000 0.195 26 E C 2.023 178.640 176.600 0.029 0.000 0.992 26 E CA 1.378 57.809 56.400 0.051 0.000 0.804 26 E CB 0.073 29.812 29.700 0.066 0.000 0.741 26 E HN 0.351 nan 8.360 nan 0.000 0.458 27 K N 0.027 120.437 120.400 0.017 0.000 2.439 27 K HA -0.110 4.208 4.320 -0.004 0.000 0.197 27 K C 1.701 178.299 176.600 -0.002 0.000 1.041 27 K CA 0.767 57.056 56.287 0.003 0.000 0.970 27 K CB 0.107 32.608 32.500 0.002 0.000 0.773 27 K HN -0.115 nan 8.250 nan 0.000 0.479 28 K N 1.042 121.459 120.400 0.029 0.000 2.417 28 K HA 0.023 4.341 4.320 -0.004 0.000 0.196 28 K C -0.211 176.305 176.600 -0.140 0.000 1.023 28 K CA 0.275 56.582 56.287 0.033 0.000 1.122 28 K CB -0.341 32.280 32.500 0.203 0.000 0.850 28 K HN 0.136 nan 8.250 nan 0.000 0.521 29 N N -0.366 118.258 118.700 -0.127 0.000 2.815 29 N HA -0.186 4.552 4.740 -0.004 0.000 0.248 29 N C -1.318 173.973 175.510 -0.365 0.000 1.110 29 N CA -0.057 52.860 53.050 -0.222 0.000 0.699 29 N CB -1.018 37.318 38.487 -0.252 0.000 1.040 29 N HN 0.076 nan 8.380 nan 0.000 0.555 30 F N 0.961 120.881 119.950 -0.051 0.000 2.422 30 F HA 0.473 4.997 4.527 -0.006 0.000 0.333 30 F C 0.852 176.696 175.800 0.074 0.000 1.095 30 F CA -0.321 57.662 58.000 -0.028 0.000 1.038 30 F CB 1.022 39.931 39.000 -0.152 0.000 1.156 30 F HN -0.231 nan 8.300 nan 0.000 0.483 31 K N 3.136 123.717 120.400 0.303 0.000 2.123 31 K HA 0.519 4.837 4.320 -0.004 0.000 0.248 31 K C -0.568 176.219 176.600 0.311 0.000 0.969 31 K CA -0.578 55.859 56.287 0.250 0.000 0.882 31 K CB 1.978 34.550 32.500 0.121 0.000 1.080 31 K HN 0.556 nan 8.250 nan 0.000 0.441 32 I N 2.186 122.853 120.570 0.162 0.000 2.337 32 I HA 0.008 4.176 4.170 -0.004 0.000 0.291 32 I C 1.295 177.377 176.117 -0.059 0.000 1.046 32 I CA -0.280 60.998 61.300 -0.037 0.000 1.324 32 I CB 0.967 38.926 38.000 -0.069 0.000 1.409 32 I HN 0.235 nan 8.210 nan 0.000 0.494 33 V N 4.304 124.146 119.914 -0.118 0.000 2.825 33 V HA 0.026 4.144 4.120 -0.004 0.000 0.246 33 V C 0.671 176.658 176.094 -0.178 0.000 1.068 33 V CA 0.932 63.164 62.300 -0.113 0.000 1.088 33 V CB 0.111 31.872 31.823 -0.103 0.000 0.733 33 V HN 0.906 nan 8.190 nan 0.000 0.468 34 S N -0.804 114.725 115.700 -0.285 0.000 2.567 34 S HA 0.713 5.181 4.470 -0.004 0.000 0.270 34 S C -1.068 173.365 174.600 -0.277 0.000 1.152 34 S CA -0.667 57.343 58.200 -0.317 0.000 0.835 34 S CB 2.425 65.292 63.200 -0.555 0.000 1.115 34 S HN 0.175 nan 8.310 nan 0.000 0.459 35 M N 1.245 120.843 119.600 -0.003 0.000 2.373 35 M HA 0.515 4.993 4.480 -0.004 0.000 0.290 35 M C -2.560 173.903 176.300 0.271 0.000 1.143 35 M CA -0.289 55.114 55.300 0.172 0.000 0.949 35 M CB 1.934 34.552 32.600 0.030 0.000 1.756 35 M HN 0.896 nan 8.290 nan 0.000 0.494 36 K N 2.998 123.577 120.400 0.299 0.000 2.422 36 K HA 0.586 4.904 4.320 -0.004 0.000 0.251 36 K C -1.841 174.754 176.600 -0.008 0.000 0.933 36 K CA -0.614 55.683 56.287 0.017 0.000 0.798 36 K CB 2.912 35.281 32.500 -0.218 0.000 1.238 36 K HN 0.535 nan 8.250 nan 0.000 0.428 37 F N 2.158 121.929 119.950 -0.300 0.000 2.436 37 F HA 0.515 5.040 4.527 -0.003 0.000 0.340 37 F C -1.648 173.940 175.800 -0.352 0.000 1.113 37 F CA -0.837 57.069 58.000 -0.156 0.000 1.022 37 F CB 0.801 39.763 39.000 -0.064 0.000 1.128 37 F HN 0.461 nan 8.300 nan 0.000 0.466 38 W N 5.099 125.833 121.300 -0.944 0.000 2.554 38 W HA 0.361 5.019 4.660 -0.005 0.000 0.324 38 W C 0.953 176.822 176.519 -1.084 0.000 1.018 38 W CA -0.622 56.257 57.345 -0.775 0.000 1.243 38 W CB 1.492 30.726 29.460 -0.377 0.000 1.345 38 W HN 0.622 nan 8.180 nan 0.000 0.441 39 S N 1.199 116.485 115.700 -0.690 0.000 2.382 39 S HA -0.119 4.349 4.470 -0.004 0.000 0.228 39 S C 0.573 175.001 174.600 -0.286 0.000 1.027 39 S CA 0.979 58.907 58.200 -0.454 0.000 0.991 39 S CB 0.122 63.226 63.200 -0.159 0.000 0.823 39 S HN 0.475 nan 8.310 nan 0.000 0.469 40 K N 0.567 120.865 120.400 -0.169 0.000 2.656 40 K HA 0.558 4.876 4.320 -0.004 0.000 0.253 40 K C -1.294 175.269 176.600 -0.063 0.000 1.002 40 K CA -0.379 55.830 56.287 -0.131 0.000 0.880 40 K CB 1.668 34.111 32.500 -0.096 0.000 1.232 40 K HN 0.269 nan 8.250 nan 0.000 0.456 41 A N 4.772 127.512 122.820 -0.132 0.000 2.477 41 A HA 0.340 4.658 4.320 -0.004 0.000 0.246 41 A C -2.327 175.149 177.584 -0.179 0.000 1.078 41 A CA -0.916 50.992 52.037 -0.215 0.000 0.770 41 A CB -0.280 18.520 19.000 -0.333 0.000 1.011 41 A HN 0.448 nan 8.150 nan 0.000 0.494 42 P HA 0.122 nan 4.420 nan 0.000 0.267 42 P C 0.851 178.040 177.300 -0.185 0.000 1.209 42 P CA -0.134 62.877 63.100 -0.148 0.000 0.763 42 P CB 0.531 32.149 31.700 -0.137 0.000 0.816 43 R N 4.123 124.549 120.500 -0.124 0.000 2.139 43 R HA -0.253 4.085 4.340 -0.004 0.000 0.243 43 R C 1.927 178.160 176.300 -0.113 0.000 1.145 43 R CA 1.745 57.780 56.100 -0.107 0.000 0.976 43 R CB -0.334 29.925 30.300 -0.068 0.000 0.866 43 R HN 0.580 nan 8.270 nan 0.000 0.449 44 N N 0.192 118.818 118.700 -0.124 0.000 2.007 44 N HA -0.226 4.512 4.740 -0.004 0.000 0.197 44 N C 1.629 177.016 175.510 -0.205 0.000 1.050 44 N CA 1.545 54.519 53.050 -0.127 0.000 0.856 44 N CB -0.047 38.363 38.487 -0.127 0.000 1.050 44 N HN 0.066 nan 8.380 nan 0.000 0.423 45 L N 1.581 122.588 121.223 -0.359 0.000 2.021 45 L HA -0.196 4.142 4.340 -0.004 0.000 0.215 45 L C 2.400 178.970 176.870 -0.499 0.000 1.074 45 L CA 1.214 55.668 54.840 -0.643 0.000 0.760 45 L CB -0.845 40.550 42.059 -1.105 0.000 0.889 45 L HN 0.379 nan 8.230 nan 0.000 0.433 46 I N -0.507 119.895 120.570 -0.280 0.000 2.179 46 I HA -0.262 3.905 4.170 -0.004 0.000 0.242 46 I C 2.472 178.633 176.117 0.072 0.000 1.088 46 I CA 1.345 62.615 61.300 -0.049 0.000 1.357 46 I CB -1.104 36.874 38.000 -0.036 0.000 1.051 46 I HN 0.435 nan 8.210 nan 0.000 0.409 47 E N 0.220 120.453 120.200 0.055 0.000 2.077 47 E HA -0.253 4.095 4.350 -0.004 0.000 0.193 47 E C 2.187 178.921 176.600 0.223 0.000 0.989 47 E CA 1.021 57.567 56.400 0.244 0.000 0.800 47 E CB -0.162 29.669 29.700 0.217 0.000 0.746 47 E HN 0.555 nan 8.360 nan 0.000 0.452 48 Q N -0.159 119.664 119.800 0.038 0.000 2.020 48 Q HA -0.230 4.108 4.340 -0.004 0.000 0.202 48 Q C 2.164 178.163 176.000 -0.001 0.000 0.982 48 Q CA 1.663 57.455 55.803 -0.018 0.000 0.838 48 Q CB -0.198 28.454 28.738 -0.143 0.000 0.899 48 Q HN 0.366 nan 8.270 nan 0.000 0.423 49 H N -0.854 118.129 119.070 -0.144 0.000 2.357 49 H HA -0.191 4.363 4.556 -0.004 0.000 0.296 49 H C 0.422 175.650 175.328 -0.168 0.000 1.108 49 H CA 1.897 57.834 56.048 -0.185 0.000 1.273 49 H CB -0.009 29.619 29.762 -0.224 0.000 1.367 49 H HN 0.286 nan 8.280 nan 0.000 0.498 50 Y N 0.846 121.292 120.300 0.243 0.000 2.683 50 Y HA 0.084 4.631 4.550 -0.004 0.000 0.297 50 Y C 1.770 177.943 175.900 0.455 0.000 1.147 50 Y CA -0.352 57.967 58.100 0.364 0.000 1.274 50 Y CB 0.214 38.888 38.460 0.356 0.000 1.143 50 Y HN 0.316 nan 8.280 nan 0.000 0.527 51 K N 0.112 120.711 120.400 0.332 0.000 2.052 51 K HA -0.311 4.007 4.320 -0.004 0.000 0.215 51 K C 1.238 177.886 176.600 0.081 0.000 1.053 51 K CA 2.344 58.725 56.287 0.157 0.000 0.934 51 K CB -0.427 32.104 32.500 0.051 0.000 0.717 51 K HN 0.289 nan 8.250 nan 0.000 0.450 52 E N -0.108 120.142 120.200 0.084 0.000 2.393 52 E HA -0.164 4.184 4.350 -0.004 0.000 0.201 52 E C 1.488 177.975 176.600 -0.189 0.000 1.025 52 E CA 1.065 57.422 56.400 -0.070 0.000 0.856 52 E CB -0.010 29.622 29.700 -0.113 0.000 0.771 52 E HN 0.485 nan 8.360 nan 0.000 0.526 53 H N -1.835 117.304 119.070 0.116 0.000 2.622 53 H HA 0.112 4.666 4.556 -0.003 0.000 0.269 53 H C 2.031 177.239 175.328 -0.200 0.000 0.977 53 H CA 0.800 56.908 56.048 0.100 0.000 1.179 53 H CB 0.532 30.539 29.762 0.409 0.000 1.458 53 H HN 0.169 nan 8.280 nan 0.000 0.531 54 S N 1.173 116.567 115.700 -0.510 0.000 2.428 54 S HA -0.215 4.252 4.470 -0.004 0.000 0.240 54 S C 1.658 175.900 174.600 -0.597 0.000 1.036 54 S CA 1.554 59.048 58.200 -1.177 0.000 1.009 54 S CB -0.088 62.632 63.200 -0.799 0.000 0.803 54 S HN 0.275 nan 8.310 nan 0.000 0.486 55 E N 0.611 120.615 120.200 -0.327 0.000 2.447 55 E HA 0.193 4.541 4.350 -0.004 0.000 0.195 55 E C 0.542 177.027 176.600 -0.192 0.000 1.028 55 E CA 0.131 56.402 56.400 -0.214 0.000 0.876 55 E CB 0.035 29.640 29.700 -0.159 0.000 0.885 55 E HN 0.511 nan 8.360 nan 0.000 0.500 56 Q N -0.215 119.436 119.800 -0.249 0.000 2.417 56 Q HA 0.076 4.414 4.340 -0.004 0.000 0.241 56 Q C 1.296 177.115 176.000 -0.300 0.000 1.008 56 Q CA 0.333 55.904 55.803 -0.387 0.000 0.901 56 Q CB 1.102 29.302 28.738 -0.897 0.000 1.259 56 Q HN 0.183 nan 8.270 nan 0.000 0.489 57 S N 0.242 115.792 115.700 -0.251 0.000 2.453 57 S HA -0.145 4.323 4.470 -0.004 0.000 0.231 57 S C 1.378 175.979 174.600 0.002 0.000 1.005 57 S CA 1.039 59.193 58.200 -0.076 0.000 0.949 57 S CB -0.382 62.812 63.200 -0.011 0.000 0.774 57 S HN 0.662 nan 8.310 nan 0.000 0.510 58 Y N -0.808 119.542 120.300 0.083 0.000 2.466 58 Y HA 0.455 5.004 4.550 -0.002 0.000 0.272 58 Y C 1.497 177.426 175.900 0.048 0.000 1.169 58 Y CA -1.701 56.423 58.100 0.040 0.000 1.285 58 Y CB -0.989 37.468 38.460 -0.004 0.000 1.078 58 Y HN 0.184 nan 8.280 nan 0.000 0.523 59 F N 2.282 122.211 119.950 -0.035 0.000 2.025 59 F HA -0.286 4.239 4.527 -0.003 0.000 0.297 59 F C 1.983 177.817 175.800 0.058 0.000 1.132 59 F CA 2.250 60.268 58.000 0.029 0.000 1.191 59 F CB -0.306 38.675 39.000 -0.031 0.000 0.963 59 F HN 0.052 nan 8.300 nan 0.000 0.481 60 N N 0.722 119.463 118.700 0.068 0.000 2.069 60 N HA -0.207 4.531 4.740 -0.004 0.000 0.191 60 N C 1.485 176.956 175.510 -0.066 0.000 1.031 60 N CA 1.810 54.841 53.050 -0.032 0.000 0.852 60 N CB -0.832 37.700 38.487 0.073 0.000 1.018 60 N HN 0.408 nan 8.380 nan 0.000 0.423 61 D N 0.585 120.983 120.400 -0.003 0.000 2.117 61 D HA -0.127 4.511 4.640 -0.004 0.000 0.197 61 D C 1.616 177.918 176.300 0.002 0.000 0.987 61 D CA 0.554 54.559 54.000 0.008 0.000 0.829 61 D CB -0.494 40.321 40.800 0.024 0.000 0.961 61 D HN 0.405 nan 8.370 nan 0.000 0.460 62 N N 0.320 118.997 118.700 -0.038 0.000 2.104 62 N HA -0.147 4.590 4.740 -0.004 0.000 0.190 62 N C 1.831 177.309 175.510 -0.054 0.000 1.024 62 N CA 1.125 54.141 53.050 -0.056 0.000 0.853 62 N CB 0.037 38.410 38.487 -0.190 0.000 1.008 62 N HN 0.122 nan 8.380 nan 0.000 0.424 63 C N 0.979 120.153 119.300 -0.209 0.000 2.429 63 C HA -0.072 4.386 4.460 -0.004 0.000 0.277 63 C C 2.261 177.196 174.990 -0.091 0.000 1.262 63 C CA 0.321 59.223 59.018 -0.193 0.000 1.733 63 C CB -1.055 26.488 27.740 -0.329 0.000 2.010 63 C HN 0.522 nan 8.230 nan 0.000 0.483 64 D N 0.026 120.394 120.400 -0.053 0.000 2.104 64 D HA -0.164 4.474 4.640 -0.004 0.000 0.194 64 D C 1.760 178.070 176.300 0.016 0.000 0.994 64 D CA 1.417 55.408 54.000 -0.015 0.000 0.830 64 D CB -0.536 40.271 40.800 0.011 0.000 0.959 64 D HN 0.601 nan 8.370 nan 0.000 0.452 65 F N 1.004 120.911 119.950 -0.071 0.000 2.113 65 F HA -0.161 4.363 4.527 -0.005 0.000 0.297 65 F C 2.142 177.912 175.800 -0.051 0.000 1.103 65 F CA 1.023 58.990 58.000 -0.055 0.000 1.248 65 F CB -0.110 38.856 39.000 -0.057 0.000 0.999 65 F HN -0.216 nan 8.300 nan 0.000 0.475 66 M N 0.009 119.406 119.600 -0.339 0.000 2.629 66 M HA -0.070 4.408 4.480 -0.004 0.000 0.257 66 M C 1.639 177.736 176.300 -0.338 0.000 1.071 66 M CA 0.678 55.730 55.300 -0.413 0.000 1.077 66 M CB -0.906 31.636 32.600 -0.096 0.000 1.423 66 M HN 0.262 nan 8.290 nan 0.000 0.508 67 V N -0.414 119.342 119.914 -0.263 0.000 3.432 67 V HA 0.067 4.185 4.120 -0.004 0.000 0.298 67 V C 1.494 177.478 176.094 -0.183 0.000 1.464 67 V CA 0.745 62.923 62.300 -0.203 0.000 1.046 67 V CB 0.118 31.859 31.823 -0.137 0.000 0.887 67 V HN 0.503 nan 8.190 nan 0.000 0.441 68 S N -0.448 115.126 115.700 -0.209 0.000 2.701 68 S HA 0.523 4.991 4.470 -0.004 0.000 0.220 68 S C 0.727 175.241 174.600 -0.144 0.000 0.954 68 S CA 0.393 58.514 58.200 -0.131 0.000 0.936 68 S CB 0.201 63.366 63.200 -0.058 0.000 0.777 68 S HN 0.891 nan 8.310 nan 0.000 0.518 69 G N 0.478 109.150 108.800 -0.214 0.000 2.428 69 G HA2 0.533 4.490 3.960 -0.004 0.000 0.304 69 G HA3 0.533 4.490 3.960 -0.004 0.000 0.304 69 G C -3.648 171.053 174.900 -0.332 0.000 1.303 69 G CA -1.087 43.885 45.100 -0.214 0.000 0.825 69 G HN 0.102 nan 8.290 nan 0.000 0.484 70 P HA 0.618 nan 4.420 nan 0.000 0.276 70 P C -0.385 176.433 177.300 -0.803 0.000 1.252 70 P CA -0.407 62.231 63.100 -0.770 0.000 0.802 70 P CB 0.993 32.054 31.700 -1.066 0.000 1.035 71 I N -2.981 117.258 120.570 -0.553 0.000 2.918 71 I HA 0.583 4.751 4.170 -0.004 0.000 0.301 71 I C -1.483 174.694 176.117 0.101 0.000 1.312 71 I CA -1.199 60.008 61.300 -0.155 0.000 1.007 71 I CB 2.193 40.049 38.000 -0.240 0.000 1.281 71 I HN 0.096 nan 8.210 nan 0.000 0.440 72 I N 3.368 124.103 120.570 0.274 0.000 2.433 72 I HA 0.385 4.553 4.170 -0.004 0.000 0.292 72 I C -0.066 176.111 176.117 0.099 0.000 1.001 72 I CA -0.542 60.945 61.300 0.313 0.000 1.119 72 I CB 2.332 40.567 38.000 0.392 0.000 1.289 72 I HN 0.773 nan 8.210 nan 0.000 0.438 73 S N 7.195 122.980 115.700 0.142 0.000 2.462 73 S HA 0.790 5.258 4.470 -0.004 0.000 0.294 73 S C -0.691 174.059 174.600 0.251 0.000 1.144 73 S CA -0.624 57.572 58.200 -0.007 0.000 1.088 73 S CB 1.242 64.373 63.200 -0.115 0.000 1.009 73 S HN 0.459 nan 8.310 nan 0.000 0.484 74 I N 2.396 123.038 120.570 0.120 0.000 2.619 74 I HA 0.390 4.558 4.170 -0.004 0.000 0.292 74 I C -1.109 174.909 176.117 -0.165 0.000 1.100 74 I CA -1.149 60.103 61.300 -0.080 0.000 1.043 74 I CB 2.463 40.248 38.000 -0.358 0.000 1.239 74 I HN 0.406 nan 8.210 nan 0.000 0.420 75 V N 6.254 125.958 119.914 -0.350 0.000 2.347 75 V HA 0.362 4.480 4.120 -0.004 0.000 0.280 75 V C -0.827 175.107 176.094 -0.268 0.000 1.021 75 V CA -0.475 61.664 62.300 -0.268 0.000 0.847 75 V CB 0.907 32.487 31.823 -0.404 0.000 0.990 75 V HN 0.442 nan 8.190 nan 0.000 0.444 76 Y N 2.971 123.256 120.300 -0.025 0.000 2.361 76 Y HA 0.570 5.119 4.550 -0.003 0.000 0.332 76 Y C 0.394 176.321 175.900 0.046 0.000 1.101 76 Y CA -0.416 57.691 58.100 0.011 0.000 1.137 76 Y CB 1.862 40.310 38.460 -0.020 0.000 1.207 76 Y HN 0.628 nan 8.280 nan 0.000 0.463 77 E N 1.299 121.681 120.200 0.304 0.000 2.256 77 E HA 0.760 5.107 4.350 -0.004 0.000 0.267 77 E C -0.718 176.087 176.600 0.342 0.000 0.892 77 E CA -0.706 55.835 56.400 0.235 0.000 0.775 77 E CB 2.019 31.797 29.700 0.131 0.000 1.207 77 E HN 0.848 nan 8.360 nan 0.000 0.420 78 G N 0.997 109.974 108.800 0.295 0.000 2.336 78 G HA2 0.091 4.049 3.960 -0.004 0.000 0.300 78 G HA3 0.091 4.049 3.960 -0.004 0.000 0.300 78 G C -1.117 173.921 174.900 0.229 0.000 1.375 78 G CA -0.762 44.482 45.100 0.240 0.000 0.885 78 G HN 0.426 nan 8.290 nan 0.000 0.599 79 T N 1.113 115.719 114.554 0.087 0.000 2.853 79 T HA 0.381 4.729 4.350 -0.004 0.000 0.298 79 T C 0.706 175.525 174.700 0.198 0.000 0.978 79 T CA 1.643 63.799 62.100 0.094 0.000 1.152 79 T CB 0.813 69.686 68.868 0.008 0.000 0.914 79 T HN 1.145 nan 8.240 nan 0.000 0.539 80 D N 1.603 122.095 120.400 0.152 0.000 2.911 80 D HA -0.260 4.378 4.640 -0.004 0.000 0.227 80 D C 1.288 177.686 176.300 0.163 0.000 1.164 80 D CA 0.870 54.951 54.000 0.135 0.000 0.782 80 D CB -1.080 39.790 40.800 0.116 0.000 1.094 80 D HN 0.687 nan 8.370 nan 0.000 0.425 81 A N -0.024 122.923 122.820 0.212 0.000 1.903 81 A HA -0.239 4.079 4.320 -0.004 0.000 0.219 81 A C 2.458 179.949 177.584 -0.154 0.000 1.191 81 A CA 1.938 53.984 52.037 0.015 0.000 0.638 81 A CB -0.650 18.404 19.000 0.089 0.000 0.823 81 A HN 0.559 nan 8.150 nan 0.000 0.451 82 I N -0.917 119.626 120.570 -0.044 0.000 2.099 82 I HA -0.253 3.915 4.170 -0.004 0.000 0.239 82 I C 2.878 178.956 176.117 -0.065 0.000 1.066 82 I CA 1.736 63.006 61.300 -0.049 0.000 1.324 82 I CB -0.542 37.458 38.000 -0.001 0.000 1.037 82 I HN 0.461 nan 8.210 nan 0.000 0.401 83 S N 0.755 116.439 115.700 -0.027 0.000 2.359 83 S HA -0.189 4.279 4.470 -0.004 0.000 0.224 83 S C 2.154 176.730 174.600 -0.040 0.000 1.035 83 S CA 1.381 59.570 58.200 -0.019 0.000 1.018 83 S CB -0.094 63.112 63.200 0.010 0.000 0.876 83 S HN 0.228 nan 8.310 nan 0.000 0.448 84 K N 0.945 121.321 120.400 -0.040 0.000 2.026 84 K HA 0.064 4.381 4.320 -0.004 0.000 0.208 84 K C 2.121 178.620 176.600 -0.167 0.000 1.048 84 K CA 1.295 57.557 56.287 -0.041 0.000 0.929 84 K CB -0.773 31.803 32.500 0.127 0.000 0.713 84 K HN 0.502 nan 8.250 nan 0.000 0.439 85 I N 0.773 121.136 120.570 -0.345 0.000 2.394 85 I HA -0.213 3.955 4.170 -0.004 0.000 0.251 85 I C 2.652 178.652 176.117 -0.195 0.000 1.136 85 I CA 0.734 61.816 61.300 -0.364 0.000 1.425 85 I CB -0.144 37.569 38.000 -0.479 0.000 1.079 85 I HN 0.111 nan 8.210 nan 0.000 0.425 86 R N 0.806 121.219 120.500 -0.145 0.000 2.081 86 R HA -0.134 4.204 4.340 -0.004 0.000 0.235 86 R C 2.350 178.608 176.300 -0.070 0.000 1.131 86 R CA 1.359 57.401 56.100 -0.097 0.000 0.960 86 R CB -0.417 29.843 30.300 -0.067 0.000 0.856 86 R HN 0.323 nan 8.270 nan 0.000 0.436 87 R N 0.167 120.631 120.500 -0.060 0.000 2.115 87 R HA -0.103 4.235 4.340 -0.004 0.000 0.230 87 R C 2.196 178.472 176.300 -0.040 0.000 1.111 87 R CA 0.852 56.930 56.100 -0.036 0.000 0.976 87 R CB -0.157 30.131 30.300 -0.020 0.000 0.870 87 R HN 0.042 nan 8.270 nan 0.000 0.445 88 L N 1.135 122.321 121.223 -0.063 0.000 2.093 88 L HA -0.157 4.181 4.340 -0.004 0.000 0.208 88 L C 2.448 179.285 176.870 -0.056 0.000 1.085 88 L CA 1.687 56.491 54.840 -0.060 0.000 0.755 88 L CB -0.566 41.436 42.059 -0.096 0.000 0.904 88 L HN 0.233 nan 8.230 nan 0.000 0.435 89 Q N -0.647 119.112 119.800 -0.067 0.000 2.084 89 Q HA -0.042 4.296 4.340 -0.004 0.000 0.202 89 Q C 1.346 177.328 176.000 -0.031 0.000 0.978 89 Q CA 1.111 56.884 55.803 -0.050 0.000 0.844 89 Q CB -0.144 28.558 28.738 -0.061 0.000 0.898 89 Q HN 0.569 nan 8.270 nan 0.000 0.426 90 G N 1.098 109.880 108.800 -0.029 0.000 2.582 90 G HA2 -0.392 3.565 3.960 -0.004 0.000 0.288 90 G HA3 -0.392 3.565 3.960 -0.004 0.000 0.288 90 G C -0.338 174.555 174.900 -0.012 0.000 1.247 90 G CA 0.330 45.420 45.100 -0.018 0.000 0.972 90 G HN 0.777 nan 8.290 nan 0.000 0.557 91 N N -1.780 116.914 118.700 -0.010 0.000 2.708 91 N HA 0.508 5.246 4.740 -0.004 0.000 0.257 91 N C 0.827 176.330 175.510 -0.012 0.000 1.373 91 N CA -0.287 52.758 53.050 -0.010 0.000 0.843 91 N CB 0.753 39.236 38.487 -0.007 0.000 1.503 91 N HN 1.380 nan 8.380 nan 0.000 0.504 92 I N -1.907 118.653 120.570 -0.016 0.000 3.369 92 I HA 0.058 4.226 4.170 -0.004 0.000 0.288 92 I C 0.014 176.122 176.117 -0.014 0.000 1.321 92 I CA 0.677 61.966 61.300 -0.017 0.000 1.358 92 I CB -0.405 37.580 38.000 -0.025 0.000 1.038 92 I HN 0.440 nan 8.210 nan 0.000 0.516 93 L N 0.388 121.604 121.223 -0.011 0.000 2.362 93 L HA 0.178 4.516 4.340 -0.004 0.000 0.204 93 L C 0.729 177.595 176.870 -0.007 0.000 1.060 93 L CA 0.434 55.269 54.840 -0.009 0.000 0.827 93 L CB -0.022 42.032 42.059 -0.007 0.000 1.027 93 L HN 0.162 nan 8.230 nan 0.000 0.474 94 T N 2.039 116.589 114.554 -0.007 0.000 2.727 94 T HA 0.287 4.635 4.350 -0.004 0.000 0.298 94 T C -2.363 172.333 174.700 -0.006 0.000 0.942 94 T CA -1.172 60.925 62.100 -0.006 0.000 0.997 94 T CB 1.029 69.894 68.868 -0.005 0.000 0.917 94 T HN -0.123 nan 8.240 nan 0.000 0.487 95 P HA 0.325 nan 4.420 nan 0.000 0.269 95 P C 1.159 178.456 177.300 -0.006 0.000 1.215 95 P CA 0.611 63.708 63.100 -0.006 0.000 0.780 95 P CB 0.446 32.143 31.700 -0.005 0.000 0.898 96 G N 0.011 108.808 108.800 -0.006 0.000 2.259 96 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.217 96 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.217 96 G C 0.371 175.266 174.900 -0.008 0.000 1.001 96 G CA 0.287 45.384 45.100 -0.006 0.000 0.627 96 G HN 0.836 nan 8.290 nan 0.000 0.501 97 T N -1.161 113.387 114.554 -0.010 0.000 2.923 97 T HA 0.751 5.099 4.350 -0.004 0.000 0.281 97 T C 1.708 176.400 174.700 -0.014 0.000 0.995 97 T CA -0.157 61.935 62.100 -0.013 0.000 0.985 97 T CB 1.580 70.439 68.868 -0.015 0.000 1.114 97 T HN 0.175 nan 8.240 nan 0.000 0.548 98 I N 0.258 120.818 120.570 -0.017 0.000 2.142 98 I HA -0.125 4.043 4.170 -0.004 0.000 0.240 98 I C 3.110 179.222 176.117 -0.009 0.000 1.078 98 I CA 1.276 62.568 61.300 -0.014 0.000 1.343 98 I CB -0.346 37.644 38.000 -0.017 0.000 1.046 98 I HN 0.627 nan 8.210 nan 0.000 0.405 99 R N 0.605 121.100 120.500 -0.008 0.000 2.115 99 R HA -0.055 4.283 4.340 -0.004 0.000 0.226 99 R C 2.404 178.698 176.300 -0.009 0.000 1.100 99 R CA 1.220 57.316 56.100 -0.007 0.000 0.980 99 R CB -0.592 29.704 30.300 -0.007 0.000 0.875 99 R HN 0.444 nan 8.270 nan 0.000 0.445 100 G N 0.832 109.626 108.800 -0.010 0.000 2.432 100 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.219 100 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.219 100 G C 0.866 175.761 174.900 -0.009 0.000 1.135 100 G CA 0.871 45.965 45.100 -0.010 0.000 0.767 100 G HN 0.230 nan 8.290 nan 0.000 0.550 101 D N -0.463 119.932 120.400 -0.008 0.000 2.380 101 D HA 0.141 4.779 4.640 -0.004 0.000 0.212 101 D C 2.283 178.579 176.300 -0.007 0.000 1.021 101 D CA 0.289 54.285 54.000 -0.007 0.000 0.884 101 D CB 0.494 41.289 40.800 -0.007 0.000 1.001 101 D HN 0.365 nan 8.370 nan 0.000 0.506 102 L N -0.465 120.755 121.223 -0.006 0.000 2.749 102 L HA 0.410 4.748 4.340 -0.004 0.000 0.242 102 L C 0.875 177.743 176.870 -0.003 0.000 1.103 102 L CA -0.120 54.717 54.840 -0.004 0.000 0.906 102 L CB 0.509 42.566 42.059 -0.002 0.000 1.228 102 L HN -0.192 nan 8.230 nan 0.000 0.517 103 A N 0.469 123.285 122.820 -0.006 0.000 2.281 103 A HA 0.621 4.939 4.320 -0.004 0.000 0.329 103 A C -0.013 177.559 177.584 -0.020 0.000 1.122 103 A CA -0.144 51.887 52.037 -0.011 0.000 0.850 103 A CB 0.982 19.976 19.000 -0.011 0.000 1.207 103 A HN 0.174 nan 8.150 nan 0.000 0.495 104 N N -0.399 118.283 118.700 -0.031 0.000 2.330 104 N HA 0.075 4.813 4.740 -0.004 0.000 0.249 104 N C -1.547 173.932 175.510 -0.051 0.000 1.413 104 N CA -0.073 52.957 53.050 -0.034 0.000 0.817 104 N CB 0.686 39.158 38.487 -0.026 0.000 1.362 104 N HN 0.699 nan 8.380 nan 0.000 0.499 105 D N 0.054 120.412 120.400 -0.070 0.000 2.732 105 D HA 0.207 4.844 4.640 -0.004 0.000 0.229 105 D C 0.368 176.598 176.300 -0.118 0.000 1.152 105 D CA -0.506 53.433 54.000 -0.101 0.000 0.854 105 D CB 1.991 42.710 40.800 -0.136 0.000 1.590 105 D HN 0.071 nan 8.370 nan 0.000 0.468 106 I N 2.527 123.019 120.570 -0.130 0.000 2.761 106 I HA -0.068 4.100 4.170 -0.004 0.000 0.261 106 I C 2.064 178.053 176.117 -0.214 0.000 1.198 106 I CA 0.786 61.997 61.300 -0.148 0.000 1.482 106 I CB 0.175 38.094 38.000 -0.135 0.000 1.100 106 I HN 0.329 nan 8.210 nan 0.000 0.445 107 R N 0.735 121.079 120.500 -0.259 0.000 2.119 107 R HA 0.118 4.456 4.340 -0.004 0.000 0.202 107 R C 0.411 176.427 176.300 -0.472 0.000 1.114 107 R CA 0.088 55.971 56.100 -0.362 0.000 1.089 107 R CB 0.182 30.243 30.300 -0.398 0.000 1.000 107 R HN 0.217 nan 8.270 nan 0.000 0.487 108 E N 2.335 122.229 120.200 -0.511 0.000 1.856 108 E HA 0.025 4.373 4.350 -0.004 0.000 0.263 108 E C -0.870 175.643 176.600 -0.145 0.000 1.137 108 E CA -0.181 55.930 56.400 -0.482 0.000 1.007 108 E CB 0.418 29.864 29.700 -0.423 0.000 1.117 108 E HN 0.422 nan 8.360 nan 0.000 0.438 109 N N 3.098 121.770 118.700 -0.047 0.000 2.328 109 N HA 0.106 4.844 4.740 -0.004 0.000 0.247 109 N C 0.676 176.227 175.510 0.069 0.000 1.165 109 N CA -0.327 52.727 53.050 0.007 0.000 0.873 109 N CB 0.021 38.502 38.487 -0.009 0.000 1.125 109 N HN 0.397 nan 8.380 nan 0.000 0.513 110 L N -2.020 119.277 121.223 0.123 0.000 5.339 110 L HA -0.320 4.018 4.340 -0.004 0.000 0.414 110 L C 0.301 177.246 176.870 0.124 0.000 0.847 110 L CA 1.794 56.711 54.840 0.127 0.000 1.836 110 L CB -1.095 41.005 42.059 0.067 0.000 1.169 110 L HN 0.498 nan 8.230 nan 0.000 0.616 111 I N -1.903 118.734 120.570 0.112 0.000 2.894 111 I HA 0.502 4.669 4.170 -0.004 0.000 0.302 111 I C -0.847 175.358 176.117 0.147 0.000 1.188 111 I CA -0.743 60.623 61.300 0.110 0.000 1.014 111 I CB 2.248 40.283 38.000 0.058 0.000 1.242 111 I HN 0.144 nan 8.210 nan 0.000 0.430 112 H N 5.413 124.527 119.070 0.072 0.000 2.572 112 H HA 0.866 5.420 4.556 -0.003 0.000 0.359 112 H C -1.548 173.831 175.328 0.084 0.000 1.134 112 H CA -0.269 55.843 56.048 0.107 0.000 1.187 112 H CB 1.981 31.826 29.762 0.138 0.000 1.597 112 H HN 0.729 nan 8.280 nan 0.000 0.524 113 A N 3.292 125.652 122.820 -0.767 0.000 2.427 113 A HA 0.498 4.816 4.320 -0.004 0.000 0.298 113 A C -0.602 176.671 177.584 -0.519 0.000 1.036 113 A CA -0.726 51.048 52.037 -0.440 0.000 0.701 113 A CB 1.242 20.115 19.000 -0.212 0.000 1.250 113 A HN 0.756 nan 8.150 nan 0.000 0.412 114 S N 1.113 116.713 115.700 -0.167 0.000 2.559 114 S HA 0.147 4.615 4.470 -0.004 0.000 0.282 114 S C 0.656 175.238 174.600 -0.030 0.000 1.336 114 S CA 0.777 58.984 58.200 0.011 0.000 1.037 114 S CB 0.384 63.639 63.200 0.091 0.000 0.853 114 S HN 0.825 nan 8.310 nan 0.000 0.523 115 D N -1.075 119.342 120.400 0.027 0.000 2.469 115 D HA 0.136 4.773 4.640 -0.004 0.000 0.213 115 D C 0.149 176.467 176.300 0.030 0.000 1.135 115 D CA -0.128 53.885 54.000 0.021 0.000 0.834 115 D CB 0.006 40.836 40.800 0.049 0.000 1.009 115 D HN 0.424 nan 8.370 nan 0.000 0.507 116 S N -1.595 114.128 115.700 0.038 0.000 2.595 116 S HA 0.246 4.714 4.470 -0.004 0.000 0.270 116 S C 0.485 175.109 174.600 0.040 0.000 1.145 116 S CA -0.789 57.432 58.200 0.036 0.000 0.825 116 S CB 1.621 64.843 63.200 0.037 0.000 1.107 116 S HN -0.142 nan 8.310 nan 0.000 0.461 117 E N 0.636 120.858 120.200 0.036 0.000 2.085 117 E HA -0.196 4.151 4.350 -0.004 0.000 0.194 117 E C 0.722 177.348 176.600 0.044 0.000 0.994 117 E CA 1.980 58.404 56.400 0.040 0.000 0.801 117 E CB -0.252 29.469 29.700 0.034 0.000 0.743 117 E HN 0.654 nan 8.360 nan 0.000 0.453 118 D N 0.084 120.507 120.400 0.039 0.000 2.078 118 D HA -0.145 4.493 4.640 -0.004 0.000 0.193 118 D C 2.200 178.528 176.300 0.047 0.000 0.990 118 D CA 1.884 55.907 54.000 0.038 0.000 0.827 118 D CB -0.356 40.462 40.800 0.030 0.000 0.975 118 D HN 0.112 nan 8.370 nan 0.000 0.451 119 S N 0.258 115.989 115.700 0.052 0.000 2.419 119 S HA -0.089 4.379 4.470 -0.004 0.000 0.233 119 S C 2.064 176.717 174.600 0.088 0.000 1.016 119 S CA 1.053 59.290 58.200 0.062 0.000 0.974 119 S CB -0.395 62.849 63.200 0.074 0.000 0.786 119 S HN 0.268 nan 8.310 nan 0.000 0.492 120 A N 1.760 124.633 122.820 0.088 0.000 1.855 120 A HA 0.075 4.393 4.320 -0.004 0.000 0.215 120 A C 2.431 180.084 177.584 0.114 0.000 1.191 120 A CA 1.623 53.723 52.037 0.106 0.000 0.613 120 A CB -1.187 17.862 19.000 0.081 0.000 0.829 120 A HN 0.440 nan 8.150 nan 0.000 0.442 121 V N 0.705 120.671 119.914 0.087 0.000 2.343 121 V HA -0.248 3.870 4.120 -0.004 0.000 0.247 121 V C 2.403 178.553 176.094 0.093 0.000 1.051 121 V CA 2.498 64.849 62.300 0.085 0.000 1.036 121 V CB -0.783 31.077 31.823 0.061 0.000 0.654 121 V HN 0.688 nan 8.190 nan 0.000 0.451 122 D N 0.068 120.515 120.400 0.077 0.000 2.084 122 D HA -0.168 4.470 4.640 -0.004 0.000 0.196 122 D C 2.181 178.537 176.300 0.095 0.000 0.985 122 D CA 1.550 55.588 54.000 0.063 0.000 0.826 122 D CB -0.088 40.732 40.800 0.032 0.000 0.978 122 D HN 0.524 nan 8.370 nan 0.000 0.456 123 E N -0.264 120.016 120.200 0.134 0.000 2.085 123 E HA -0.135 4.213 4.350 -0.004 0.000 0.194 123 E C 2.355 179.189 176.600 0.390 0.000 0.994 123 E CA 0.735 57.287 56.400 0.253 0.000 0.801 123 E CB -0.056 29.815 29.700 0.286 0.000 0.743 123 E HN 0.416 nan 8.360 nan 0.000 0.453 124 I N 1.033 121.794 120.570 0.318 0.000 2.361 124 I HA -0.250 3.918 4.170 -0.004 0.000 0.251 124 I C 2.542 178.875 176.117 0.360 0.000 1.133 124 I CA 1.158 62.691 61.300 0.389 0.000 1.413 124 I CB -0.363 37.787 38.000 0.250 0.000 1.073 124 I HN 0.149 nan 8.210 nan 0.000 0.424 125 S N 0.941 116.769 115.700 0.213 0.000 2.406 125 S HA -0.064 4.404 4.470 -0.004 0.000 0.228 125 S C 1.945 176.592 174.600 0.077 0.000 1.020 125 S CA 0.642 58.927 58.200 0.141 0.000 0.965 125 S CB -0.622 62.626 63.200 0.081 0.000 0.798 125 S HN 0.399 nan 8.310 nan 0.000 0.488 126 I N -0.459 120.128 120.570 0.028 0.000 2.252 126 I HA -0.073 4.095 4.170 -0.004 0.000 0.245 126 I C 2.046 177.955 176.117 -0.347 0.000 1.102 126 I CA 1.308 62.484 61.300 -0.207 0.000 1.385 126 I CB -0.250 37.546 38.000 -0.340 0.000 1.064 126 I HN 0.362 nan 8.210 nan 0.000 0.414 127 W N -0.718 120.554 121.300 -0.046 0.000 2.942 127 W HA 0.133 4.792 4.660 -0.001 0.000 0.263 127 W C 0.393 176.564 176.519 -0.580 0.000 1.296 127 W CA -0.170 57.009 57.345 -0.276 0.000 1.504 127 W CB 0.109 29.368 29.460 -0.334 0.000 1.096 127 W HN -0.123 nan 8.180 nan 0.000 0.639 128 F N -0.179 119.940 119.950 0.283 0.000 2.593 128 F HA 0.317 4.842 4.527 -0.004 0.000 0.336 128 F C -1.858 174.013 175.800 0.118 0.000 1.491 128 F CA -2.314 55.803 58.000 0.195 0.000 1.114 128 F CB 0.454 39.558 39.000 0.174 0.000 1.468 128 F HN -0.272 nan 8.300 nan 0.000 0.579 129 P HA -0.221 nan 4.420 nan 0.000 0.217 129 P C 0.577 177.944 177.300 0.112 0.000 1.151 129 P CA 1.240 64.402 63.100 0.103 0.000 0.849 129 P CB 0.212 31.940 31.700 0.047 0.000 0.787 130 E N 0.147 120.427 120.200 0.134 0.000 2.214 130 E HA 0.043 4.391 4.350 -0.004 0.000 0.291 130 E C -0.388 176.279 176.600 0.112 0.000 1.137 130 E CA 0.540 57.006 56.400 0.111 0.000 1.175 130 E CB -1.278 28.493 29.700 0.118 0.000 1.071 130 E HN 0.143 nan 8.360 nan 0.000 0.467 131 T N 0.000 114.608 114.554 0.090 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 131 T CA 0.000 62.146 62.100 0.077 0.000 1.349 131 T CB 0.000 68.924 68.868 0.094 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658