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 1flc_1_D DATA FIRST_RESID 4 DATA SEQUENCE IDDLIIGVLF VAIVETGIGG YLLGSRKESG GGVTKESAEK GFEKIGNDIQ DATA SEQUENCE ILKSSINIAI EKLNDRISHD EQAIRDLTLE IENARSEALL GELGIIRALL DATA SEQUENCE VGNISIGLQE SLWELASEIT NRAGDLAVEV SPGCWIIDNN IcDQScQNFI DATA SEQUENCE FKFNETAPVP TI 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.583 176.117 -0.890 0.000 1.063 4 I CA 0.000 60.374 61.300 -1.544 0.000 1.566 4 I CB 0.000 37.573 38.000 -0.712 0.000 1.214 5 D N -0.237 119.855 120.400 -0.513 0.000 2.266 5 D HA 0.320 4.960 4.640 0.000 0.000 0.218 5 D C -0.548 175.643 176.300 -0.183 0.000 1.311 5 D CA -0.338 53.488 54.000 -0.290 0.000 0.918 5 D CB 1.012 41.657 40.800 -0.259 0.000 1.530 5 D HN 0.715 nan 8.370 nan 0.000 0.514 6 D N 0.571 120.890 120.400 -0.135 0.000 4.543 6 D HA -0.279 4.361 4.640 0.000 0.000 0.195 6 D C 0.628 176.876 176.300 -0.086 0.000 0.625 6 D CA 1.854 55.799 54.000 -0.092 0.000 1.383 6 D CB -0.584 40.172 40.800 -0.074 0.000 0.867 6 D HN 0.475 nan 8.370 nan 0.000 0.458 7 L N 0.056 121.231 121.223 -0.080 0.000 3.923 7 L HA 0.266 4.606 4.340 0.000 0.000 0.374 7 L C 0.222 177.058 176.870 -0.057 0.000 1.137 7 L CA 0.058 54.861 54.840 -0.063 0.000 1.351 7 L CB 0.829 42.862 42.059 -0.044 0.000 1.720 7 L HN 0.303 nan 8.230 nan 0.000 0.634 8 I N -0.871 119.662 120.570 -0.062 0.000 2.934 8 I HA 0.350 4.520 4.170 0.000 0.000 0.312 8 I C -0.077 176.005 176.117 -0.059 0.000 1.342 8 I CA -0.868 60.404 61.300 -0.047 0.000 0.946 8 I CB 0.261 38.239 38.000 -0.038 0.000 2.034 8 I HN -0.226 nan 8.210 nan 0.000 0.604 9 I N 1.781 122.305 120.570 -0.076 0.000 3.003 9 I HA 0.133 4.303 4.170 0.000 0.000 0.294 9 I C 1.553 177.664 176.117 -0.010 0.000 1.237 9 I CA 0.336 61.579 61.300 -0.094 0.000 1.417 9 I CB -0.439 37.487 38.000 -0.123 0.000 1.340 9 I HN 0.528 nan 8.210 nan 0.000 0.594 10 G N 3.209 112.018 108.800 0.016 0.000 2.529 10 G HA2 0.208 4.168 3.960 0.000 0.000 0.277 10 G HA3 0.208 4.168 3.960 0.000 0.000 0.277 10 G C 0.719 175.663 174.900 0.072 0.000 1.383 10 G CA -0.486 44.621 45.100 0.012 0.000 1.050 10 G HN 0.526 nan 8.290 nan 0.000 0.526 11 V N 0.264 120.169 119.914 -0.015 0.000 3.636 11 V HA 0.089 4.209 4.120 0.000 0.000 0.279 11 V C 1.888 178.034 176.094 0.087 0.000 1.263 11 V CA 0.293 62.604 62.300 0.018 0.000 1.182 11 V CB -0.478 31.277 31.823 -0.112 0.000 0.955 11 V HN 0.469 nan 8.190 nan 0.000 0.443 12 L N -1.084 120.213 121.223 0.123 0.000 2.253 12 L HA 0.301 4.641 4.340 0.000 0.000 0.205 12 L C 0.871 177.629 176.870 -0.186 0.000 1.078 12 L CA 1.266 56.099 54.840 -0.013 0.000 0.805 12 L CB -0.143 41.867 42.059 -0.082 0.000 0.963 12 L HN 0.283 nan 8.230 nan 0.000 0.459 13 F N -1.227 118.735 119.950 0.020 0.000 2.525 13 F HA 0.538 5.065 4.527 0.000 0.000 0.346 13 F C 0.180 175.987 175.800 0.012 0.000 1.072 13 F CA -1.329 56.679 58.000 0.014 0.000 1.033 13 F CB 0.949 39.950 39.000 0.002 0.000 1.324 13 F HN -0.368 nan 8.300 nan 0.000 0.491 14 V N 0.349 120.395 119.914 0.219 0.000 2.612 14 V HA 0.837 4.957 4.120 0.000 0.000 0.301 14 V C -0.909 175.231 176.094 0.076 0.000 1.059 14 V CA -0.914 61.450 62.300 0.106 0.000 0.886 14 V CB 0.945 32.799 31.823 0.052 0.000 1.007 14 V HN 1.072 nan 8.190 nan 0.000 0.426 15 A N 7.030 129.876 122.820 0.044 0.000 2.450 15 A HA 0.695 5.015 4.320 0.000 0.000 0.255 15 A C -0.135 177.454 177.584 0.010 0.000 1.096 15 A CA -0.053 51.996 52.037 0.021 0.000 0.778 15 A CB -0.116 18.888 19.000 0.007 0.000 1.031 15 A HN 1.008 nan 8.150 nan 0.000 0.494 16 I N 3.827 124.403 120.570 0.010 0.000 2.388 16 I HA 0.242 4.412 4.170 0.000 0.000 0.281 16 I C -0.030 176.087 176.117 0.001 0.000 1.046 16 I CA -0.376 60.927 61.300 0.005 0.000 1.187 16 I CB 1.542 39.548 38.000 0.010 0.000 1.351 16 I HN 0.474 nan 8.210 nan 0.000 0.472 17 V N 4.000 123.912 119.914 -0.003 0.000 2.233 17 V HA 0.268 4.388 4.120 0.000 0.000 0.261 17 V C 1.369 177.461 176.094 -0.003 0.000 1.076 17 V CA -0.591 61.707 62.300 -0.003 0.000 1.001 17 V CB 0.428 32.249 31.823 -0.004 0.000 1.206 17 V HN 0.807 nan 8.190 nan 0.000 0.468 18 E N 2.512 122.711 120.200 -0.002 0.000 2.433 18 E HA -0.378 3.972 4.350 0.000 0.000 0.231 18 E C 1.103 177.703 176.600 -0.001 0.000 1.133 18 E CA 2.759 59.158 56.400 -0.001 0.000 0.922 18 E CB -1.179 28.520 29.700 -0.000 0.000 0.773 18 E HN 0.906 nan 8.360 nan 0.000 0.460 19 T N -3.205 111.349 114.554 -0.001 0.000 3.058 19 T HA 0.470 4.820 4.350 0.000 0.000 0.278 19 T C 0.827 175.527 174.700 -0.000 0.000 0.974 19 T CA -0.060 62.040 62.100 -0.000 0.000 0.893 19 T CB 0.680 69.548 68.868 -0.000 0.000 1.138 19 T HN 0.373 nan 8.240 nan 0.000 0.529 20 G N 1.894 110.694 108.800 -0.001 0.000 2.525 20 G HA2 0.580 4.540 3.960 0.000 0.000 0.287 20 G HA3 0.580 4.540 3.960 0.000 0.000 0.287 20 G C -0.039 174.862 174.900 0.002 0.000 1.350 20 G CA -1.043 44.057 45.100 0.000 0.000 1.039 20 G HN 0.305 nan 8.290 nan 0.000 0.513 21 I N -0.252 120.321 120.570 0.005 0.000 3.246 21 I HA 0.469 4.639 4.170 0.000 0.000 0.280 21 I C 1.009 177.129 176.117 0.006 0.000 1.239 21 I CA -0.016 61.290 61.300 0.009 0.000 1.336 21 I CB 0.162 38.171 38.000 0.016 0.000 1.383 21 I HN 0.554 nan 8.210 nan 0.000 0.617 22 G N -0.021 108.785 108.800 0.010 0.000 2.719 22 G HA2 0.727 4.687 3.960 0.000 0.000 0.298 22 G HA3 0.727 4.687 3.960 0.000 0.000 0.298 22 G C -0.627 174.273 174.900 0.001 0.000 1.411 22 G CA -0.142 44.955 45.100 -0.006 0.000 0.991 22 G HN 1.165 nan 8.290 nan 0.000 0.509 23 G N -0.342 108.422 108.800 -0.059 0.000 2.302 23 G HA2 0.289 4.249 3.960 0.000 0.000 0.276 23 G HA3 0.289 4.249 3.960 0.000 0.000 0.276 23 G C -1.618 173.180 174.900 -0.170 0.000 1.316 23 G CA -0.945 44.102 45.100 -0.088 0.000 0.988 23 G HN 0.771 nan 8.290 nan 0.000 0.479 24 Y N 0.462 120.844 120.300 0.137 0.000 2.313 24 Y HA 0.689 5.239 4.550 0.000 0.000 0.332 24 Y C 0.726 176.719 175.900 0.155 0.000 1.071 24 Y CA -0.216 57.931 58.100 0.078 0.000 1.169 24 Y CB 1.431 39.848 38.460 -0.071 0.000 1.192 24 Y HN 0.750 nan 8.280 nan 0.000 0.487 25 L N 0.798 122.164 121.223 0.238 0.000 2.720 25 L HA 0.559 4.899 4.340 0.000 0.000 0.261 25 L C -1.943 174.999 176.870 0.120 0.000 1.046 25 L CA -1.217 53.729 54.840 0.176 0.000 0.886 25 L CB 0.640 42.770 42.059 0.119 0.000 1.493 25 L HN 0.166 nan 8.230 nan 0.000 0.407 26 L N 1.738 123.006 121.223 0.076 0.000 2.255 26 L HA 0.731 5.071 4.340 0.000 0.000 0.289 26 L C 0.507 177.367 176.870 -0.018 0.000 1.046 26 L CA 0.108 54.954 54.840 0.010 0.000 0.816 26 L CB 0.471 42.505 42.059 -0.043 0.000 1.197 26 L HN 0.888 nan 8.230 nan 0.000 0.427 27 G N 2.446 111.234 108.800 -0.019 0.000 2.428 27 G HA2 0.481 4.441 3.960 0.000 0.000 0.320 27 G HA3 0.481 4.441 3.960 0.000 0.000 0.320 27 G C -0.243 174.626 174.900 -0.051 0.000 1.098 27 G CA -0.231 44.854 45.100 -0.026 0.000 0.984 27 G HN 0.623 nan 8.290 nan 0.000 0.444 28 S N 2.229 117.893 115.700 -0.060 0.000 2.537 28 S HA 0.851 5.321 4.470 0.000 0.000 0.301 28 S C -0.326 174.249 174.600 -0.042 0.000 1.092 28 S CA -0.979 57.181 58.200 -0.068 0.000 1.048 28 S CB 2.471 65.616 63.200 -0.092 0.000 1.053 28 S HN 0.924 nan 8.310 nan 0.000 0.501 29 R N 1.321 121.801 120.500 -0.035 0.000 2.561 29 R HA 0.386 4.726 4.340 0.000 0.000 0.266 29 R C -1.562 174.727 176.300 -0.018 0.000 1.091 29 R CA -0.624 55.461 56.100 -0.025 0.000 0.927 29 R CB 1.425 31.709 30.300 -0.026 0.000 1.240 29 R HN 0.869 nan 8.270 nan 0.000 0.449 30 K N 1.911 122.303 120.400 -0.014 0.000 2.109 30 K HA 0.276 4.596 4.320 0.000 0.000 0.243 30 K C 0.143 176.738 176.600 -0.008 0.000 1.006 30 K CA -0.155 56.127 56.287 -0.008 0.000 0.917 30 K CB 1.301 33.797 32.500 -0.006 0.000 1.081 30 K HN 0.526 nan 8.250 nan 0.000 0.468 31 E N -0.053 120.144 120.200 -0.004 0.000 2.216 31 E HA 0.010 4.360 4.350 0.000 0.000 0.192 31 E C 0.332 176.929 176.600 -0.006 0.000 0.988 31 E CA 0.914 57.310 56.400 -0.005 0.000 0.834 31 E CB 0.211 29.910 29.700 -0.002 0.000 0.772 31 E HN 0.521 nan 8.360 nan 0.000 0.479 32 S N -0.085 115.612 115.700 -0.004 0.000 2.484 32 S HA 0.496 4.966 4.470 0.000 0.000 0.242 32 S C -0.242 174.355 174.600 -0.005 0.000 1.158 32 S CA 0.037 58.235 58.200 -0.004 0.000 1.162 32 S CB -0.208 62.991 63.200 -0.002 0.000 0.850 32 S HN 0.199 nan 8.310 nan 0.000 0.477 33 G N -1.145 107.650 108.800 -0.007 0.000 2.682 33 G HA2 0.534 4.494 3.960 0.000 0.000 0.300 33 G HA3 0.534 4.494 3.960 0.000 0.000 0.300 33 G C 0.450 175.344 174.900 -0.010 0.000 1.391 33 G CA -0.306 44.790 45.100 -0.008 0.000 0.990 33 G HN 0.239 nan 8.290 nan 0.000 0.501 34 G N 0.112 108.907 108.800 -0.009 0.000 2.719 34 G HA2 0.381 4.341 3.960 0.000 0.000 0.211 34 G HA3 0.381 4.341 3.960 0.000 0.000 0.211 34 G C 0.908 175.801 174.900 -0.011 0.000 1.140 34 G CA 0.584 45.677 45.100 -0.011 0.000 0.790 34 G HN 1.007 nan 8.290 nan 0.000 0.529 35 G N 0.652 109.446 108.800 -0.010 0.000 2.372 35 G HA2 0.397 4.357 3.960 0.000 0.000 0.286 35 G HA3 0.397 4.357 3.960 0.000 0.000 0.286 35 G C -0.304 174.588 174.900 -0.014 0.000 1.153 35 G CA -0.222 44.871 45.100 -0.011 0.000 0.985 35 G HN 0.190 nan 8.290 nan 0.000 0.429 36 V N 3.593 123.498 119.914 -0.015 0.000 2.221 36 V HA 0.124 4.244 4.120 0.000 0.000 0.258 36 V C 0.835 176.918 176.094 -0.017 0.000 1.179 36 V CA -0.742 61.547 62.300 -0.018 0.000 1.022 36 V CB -0.490 31.321 31.823 -0.020 0.000 1.228 36 V HN 0.663 nan 8.190 nan 0.000 0.487 37 T N 3.912 118.455 114.554 -0.019 0.000 2.908 37 T HA 0.159 4.509 4.350 0.000 0.000 0.301 37 T C 0.088 174.777 174.700 -0.017 0.000 1.019 37 T CA 0.423 62.513 62.100 -0.017 0.000 1.152 37 T CB 0.421 69.277 68.868 -0.020 0.000 0.966 37 T HN 0.585 nan 8.240 nan 0.000 0.540 38 K N 2.315 122.710 120.400 -0.008 0.000 2.426 38 K HA 0.477 4.797 4.320 0.000 0.000 0.254 38 K C -0.564 176.041 176.600 0.009 0.000 0.936 38 K CA -0.672 55.615 56.287 0.000 0.000 0.801 38 K CB 1.524 34.027 32.500 0.005 0.000 1.139 38 K HN 0.705 nan 8.250 nan 0.000 0.424 39 E N 2.151 122.361 120.200 0.018 0.000 2.380 39 E HA 0.164 4.514 4.350 0.000 0.000 0.281 39 E C -1.711 174.922 176.600 0.055 0.000 0.999 39 E CA -0.519 55.898 56.400 0.029 0.000 0.800 39 E CB 2.052 31.761 29.700 0.015 0.000 1.228 39 E HN 0.444 nan 8.360 nan 0.000 0.436 40 S N 1.299 117.042 115.700 0.072 0.000 2.554 40 S HA 0.654 5.124 4.470 0.000 0.000 0.278 40 S C -0.454 174.212 174.600 0.110 0.000 1.242 40 S CA 0.136 58.407 58.200 0.118 0.000 1.051 40 S CB 0.932 64.209 63.200 0.129 0.000 0.986 40 S HN 0.544 nan 8.310 nan 0.000 0.502 41 A N 4.281 127.197 122.820 0.160 0.000 3.056 41 A HA 0.349 4.669 4.320 0.000 0.000 0.328 41 A C 0.980 178.684 177.584 0.199 0.000 1.233 41 A CA -0.530 51.603 52.037 0.159 0.000 0.965 41 A CB -0.191 18.908 19.000 0.166 0.000 1.123 41 A HN 0.923 nan 8.150 nan 0.000 0.502 42 E N 0.781 121.053 120.200 0.120 0.000 2.444 42 E HA -0.224 4.126 4.350 0.000 0.000 0.205 42 E C 1.132 177.803 176.600 0.118 0.000 1.054 42 E CA 0.832 57.267 56.400 0.058 0.000 0.873 42 E CB 0.167 29.834 29.700 -0.055 0.000 0.793 42 E HN 0.604 nan 8.360 nan 0.000 0.549 43 K N -0.020 120.487 120.400 0.179 0.000 2.284 43 K HA 0.015 4.335 4.320 0.000 0.000 0.198 43 K C 2.023 178.748 176.600 0.208 0.000 1.048 43 K CA 0.706 57.101 56.287 0.180 0.000 0.987 43 K CB 0.283 32.923 32.500 0.234 0.000 0.800 43 K HN 0.176 nan 8.250 nan 0.000 0.486 44 G N 0.260 109.272 108.800 0.354 0.000 2.411 44 G HA2 -0.213 3.747 3.960 0.000 0.000 0.213 44 G HA3 -0.213 3.747 3.960 0.000 0.000 0.213 44 G C 1.327 176.365 174.900 0.231 0.000 1.166 44 G CA -0.051 45.270 45.100 0.368 0.000 0.802 44 G HN 0.216 nan 8.290 nan 0.000 0.533 45 F N 1.801 121.803 119.950 0.086 0.000 2.154 45 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 45 F C 2.436 178.235 175.800 -0.003 0.000 1.087 45 F CA 1.851 59.872 58.000 0.034 0.000 1.274 45 F CB -0.264 38.782 39.000 0.078 0.000 1.009 45 F HN 0.259 nan 8.300 nan 0.000 0.485 46 E N -0.134 120.252 120.200 0.311 0.000 2.236 46 E HA -0.325 4.025 4.350 0.000 0.000 0.205 46 E C 2.244 178.898 176.600 0.090 0.000 1.028 46 E CA 1.613 58.113 56.400 0.168 0.000 0.827 46 E CB -0.121 29.610 29.700 0.052 0.000 0.735 46 E HN 0.379 nan 8.360 nan 0.000 0.470 47 K N 0.198 120.616 120.400 0.030 0.000 2.017 47 K HA -0.073 4.247 4.320 0.000 0.000 0.207 47 K C 2.186 178.748 176.600 -0.064 0.000 1.035 47 K CA 0.784 57.055 56.287 -0.027 0.000 0.947 47 K CB -0.201 32.268 32.500 -0.051 0.000 0.749 47 K HN 0.018 nan 8.250 nan 0.000 0.443 48 I N 1.206 121.672 120.570 -0.174 0.000 2.103 48 I HA -0.343 3.828 4.170 0.000 0.000 0.241 48 I C 2.477 178.449 176.117 -0.241 0.000 1.036 48 I CA 1.939 63.033 61.300 -0.343 0.000 1.300 48 I CB -0.994 36.532 38.000 -0.789 0.000 1.010 48 I HN 0.410 nan 8.210 nan 0.000 0.406 49 G N 0.453 109.162 108.800 -0.151 0.000 2.513 49 G HA2 -0.408 3.552 3.960 0.000 0.000 0.219 49 G HA3 -0.408 3.552 3.960 0.000 0.000 0.219 49 G C 1.361 176.325 174.900 0.108 0.000 1.160 49 G CA 1.655 46.852 45.100 0.162 0.000 0.767 49 G HN 0.543 nan 8.290 nan 0.000 0.571 50 N N 0.580 119.324 118.700 0.074 0.000 2.142 50 N HA -0.095 4.645 4.740 0.000 0.000 0.186 50 N C 1.688 177.207 175.510 0.016 0.000 1.023 50 N CA 1.738 54.814 53.050 0.044 0.000 0.852 50 N CB -0.219 38.285 38.487 0.029 0.000 0.998 50 N HN 0.175 nan 8.380 nan 0.000 0.424 51 D N 0.395 120.788 120.400 -0.012 0.000 2.144 51 D HA -0.115 4.525 4.640 0.000 0.000 0.199 51 D C 1.947 178.240 176.300 -0.013 0.000 0.984 51 D CA 0.682 54.669 54.000 -0.022 0.000 0.834 51 D CB -0.204 40.568 40.800 -0.047 0.000 0.955 51 D HN 0.413 nan 8.370 nan 0.000 0.465 52 I N 1.044 121.605 120.570 -0.014 0.000 2.208 52 I HA -0.276 3.894 4.170 0.000 0.000 0.245 52 I C 2.412 178.547 176.117 0.030 0.000 1.097 52 I CA 1.114 62.422 61.300 0.013 0.000 1.363 52 I CB -0.168 37.856 38.000 0.039 0.000 1.051 52 I HN 0.065 nan 8.210 nan 0.000 0.413 53 Q N 0.500 120.322 119.800 0.036 0.000 1.993 53 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 53 Q C 2.332 178.345 176.000 0.022 0.000 0.984 53 Q CA 1.592 57.416 55.803 0.035 0.000 0.837 53 Q CB -0.498 28.263 28.738 0.039 0.000 0.902 53 Q HN 0.484 nan 8.270 nan 0.000 0.423 54 I N 1.009 121.588 120.570 0.015 0.000 2.145 54 I HA -0.343 3.827 4.170 0.000 0.000 0.244 54 I C 2.408 178.530 176.117 0.007 0.000 1.075 54 I CA 1.208 62.513 61.300 0.008 0.000 1.332 54 I CB -0.409 37.592 38.000 0.002 0.000 1.033 54 I HN 0.136 nan 8.210 nan 0.000 0.410 55 L N -0.135 121.093 121.223 0.007 0.000 1.976 55 L HA -0.260 4.080 4.340 0.000 0.000 0.209 55 L C 2.552 179.429 176.870 0.012 0.000 1.071 55 L CA 1.647 56.492 54.840 0.007 0.000 0.746 55 L CB -0.680 41.384 42.059 0.007 0.000 0.890 55 L HN 0.136 nan 8.230 nan 0.000 0.432 56 K N -0.176 120.235 120.400 0.018 0.000 2.160 56 K HA -0.207 4.113 4.320 0.000 0.000 0.206 56 K C 2.373 178.982 176.600 0.016 0.000 1.047 56 K CA 1.572 57.871 56.287 0.020 0.000 0.930 56 K CB -0.192 32.325 32.500 0.028 0.000 0.720 56 K HN 0.267 nan 8.250 nan 0.000 0.450 57 S N 0.197 115.905 115.700 0.014 0.000 2.359 57 S HA -0.225 4.245 4.470 0.000 0.000 0.224 57 S C 2.094 176.699 174.600 0.008 0.000 1.035 57 S CA 2.029 60.236 58.200 0.011 0.000 1.018 57 S CB -0.554 62.652 63.200 0.010 0.000 0.876 57 S HN 0.405 nan 8.310 nan 0.000 0.448 58 S N 2.368 118.071 115.700 0.006 0.000 2.372 58 S HA -0.160 4.310 4.470 0.000 0.000 0.227 58 S C 2.010 176.613 174.600 0.004 0.000 1.044 58 S CA 1.727 59.929 58.200 0.004 0.000 1.050 58 S CB -1.039 62.162 63.200 0.002 0.000 0.901 58 S HN 0.620 nan 8.310 nan 0.000 0.447 59 I N 2.767 123.341 120.570 0.006 0.000 2.074 59 I HA -0.283 3.887 4.170 0.000 0.000 0.238 59 I C 2.346 178.466 176.117 0.005 0.000 1.037 59 I CA 1.999 63.303 61.300 0.006 0.000 1.301 59 I CB -2.351 35.653 38.000 0.008 0.000 1.016 59 I HN 0.352 nan 8.210 nan 0.000 0.400 60 N N 1.285 119.989 118.700 0.007 0.000 2.073 60 N HA -0.227 4.513 4.740 0.000 0.000 0.199 60 N C 1.727 177.240 175.510 0.005 0.000 1.023 60 N CA 1.737 54.791 53.050 0.006 0.000 0.880 60 N CB -0.690 37.801 38.487 0.007 0.000 1.052 60 N HN 0.308 nan 8.380 nan 0.000 0.449 61 I N 1.415 121.987 120.570 0.004 0.000 2.039 61 I HA -0.263 3.907 4.170 0.000 0.000 0.233 61 I C 2.434 178.553 176.117 0.002 0.000 1.040 61 I CA 1.525 62.827 61.300 0.003 0.000 1.308 61 I CB -1.172 36.830 38.000 0.002 0.000 1.035 61 I HN 0.147 nan 8.210 nan 0.000 0.392 62 A N 0.237 123.058 122.820 0.002 0.000 1.958 62 A HA -0.240 4.080 4.320 0.000 0.000 0.221 62 A C 2.387 179.972 177.584 0.002 0.000 1.178 62 A CA 2.232 54.270 52.037 0.001 0.000 0.642 62 A CB -1.158 17.842 19.000 0.000 0.000 0.816 62 A HN 0.497 nan 8.150 nan 0.000 0.453 63 I N -0.706 119.866 120.570 0.003 0.000 2.202 63 I HA -0.214 3.956 4.170 0.000 0.000 0.242 63 I C 2.656 178.775 176.117 0.003 0.000 1.091 63 I CA 1.542 62.844 61.300 0.003 0.000 1.368 63 I CB -0.459 37.544 38.000 0.004 0.000 1.058 63 I HN 0.484 nan 8.210 nan 0.000 0.410 64 E N 2.168 122.370 120.200 0.003 0.000 2.097 64 E HA -0.322 4.028 4.350 0.000 0.000 0.196 64 E C 2.008 178.610 176.600 0.003 0.000 1.000 64 E CA 1.780 58.182 56.400 0.003 0.000 0.804 64 E CB -0.169 29.534 29.700 0.004 0.000 0.740 64 E HN 0.194 nan 8.360 nan 0.000 0.454 65 K N 0.506 120.908 120.400 0.003 0.000 2.286 65 K HA -0.108 4.212 4.320 0.000 0.000 0.203 65 K C 0.546 177.147 176.600 0.003 0.000 1.045 65 K CA 0.334 56.623 56.287 0.002 0.000 0.935 65 K CB -0.526 31.975 32.500 0.001 0.000 0.737 65 K HN 0.088 nan 8.250 nan 0.000 0.460 66 L N 3.311 124.535 121.223 0.003 0.000 2.583 66 L HA -0.011 4.329 4.340 0.000 0.000 0.280 66 L C -0.326 176.546 176.870 0.004 0.000 1.261 66 L CA 0.364 55.205 54.840 0.003 0.000 1.164 66 L CB -1.053 41.008 42.059 0.003 0.000 1.402 66 L HN 0.251 nan 8.230 nan 0.000 0.443 67 N N 1.906 120.609 118.700 0.005 0.000 2.944 67 N HA -0.097 4.643 4.740 0.000 0.000 0.288 67 N C -0.637 174.878 175.510 0.009 0.000 1.334 67 N CA -0.107 52.947 53.050 0.007 0.000 1.063 67 N CB -1.006 37.486 38.487 0.007 0.000 1.386 67 N HN 0.484 nan 8.380 nan 0.000 0.552 68 D N 0.334 120.738 120.400 0.008 0.000 4.066 68 D HA -0.199 4.441 4.640 0.000 0.000 0.224 68 D C -0.282 176.024 176.300 0.011 0.000 1.024 68 D CA 0.303 54.308 54.000 0.009 0.000 1.202 68 D CB -0.005 40.801 40.800 0.010 0.000 0.747 68 D HN 0.484 nan 8.370 nan 0.000 0.377 69 R N 1.257 121.762 120.500 0.009 0.000 2.788 69 R HA 0.188 4.528 4.340 0.000 0.000 0.264 69 R C 0.562 176.869 176.300 0.011 0.000 1.267 69 R CA -0.496 55.609 56.100 0.009 0.000 1.213 69 R CB 0.216 30.520 30.300 0.006 0.000 1.256 69 R HN 0.431 nan 8.270 nan 0.000 0.556 70 I N 2.399 122.976 120.570 0.013 0.000 2.353 70 I HA 0.067 4.237 4.170 0.000 0.000 0.293 70 I C 0.340 176.472 176.117 0.024 0.000 0.992 70 I CA -0.469 60.838 61.300 0.012 0.000 1.268 70 I CB 1.518 39.522 38.000 0.006 0.000 1.387 70 I HN 0.133 nan 8.210 nan 0.000 0.478 71 S N 7.086 122.800 115.700 0.023 0.000 2.579 71 S HA 0.153 4.623 4.470 0.000 0.000 0.275 71 S C -0.081 174.553 174.600 0.058 0.000 1.345 71 S CA -0.408 57.818 58.200 0.043 0.000 1.031 71 S CB 0.814 64.032 63.200 0.030 0.000 0.892 71 S HN 0.613 nan 8.310 nan 0.000 0.529 72 H N 1.657 120.726 119.070 -0.000 0.000 2.504 72 H HA 0.366 4.922 4.556 -0.000 0.000 0.322 72 H C -1.163 174.165 175.328 -0.000 0.000 1.055 72 H CA -0.454 55.594 56.048 -0.000 0.000 1.231 72 H CB 0.564 30.325 29.762 -0.000 0.000 1.417 72 H HN 0.644 nan 8.280 nan 0.000 0.472 73 D N 3.370 123.720 120.400 -0.084 0.000 2.228 73 D HA 0.207 4.847 4.640 0.000 0.000 0.247 73 D C -0.086 176.242 176.300 0.047 0.000 0.995 73 D CA -0.411 53.600 54.000 0.019 0.000 0.903 73 D CB 1.852 42.630 40.800 -0.038 0.000 1.205 73 D HN 0.577 nan 8.370 nan 0.000 0.459 74 E N 1.302 121.549 120.200 0.079 0.000 3.935 74 E HA 0.042 4.392 4.350 0.000 0.000 0.226 74 E C -0.760 175.861 176.600 0.035 0.000 1.220 74 E CA -0.211 56.231 56.400 0.070 0.000 1.226 74 E CB 1.231 30.989 29.700 0.097 0.000 1.237 74 E HN 0.342 nan 8.360 nan 0.000 0.417 75 Q N 0.808 120.618 119.800 0.016 0.000 2.441 75 Q HA 0.378 4.718 4.340 0.000 0.000 0.234 75 Q C 0.534 176.538 176.000 0.006 0.000 1.078 75 Q CA -0.155 55.653 55.803 0.009 0.000 0.907 75 Q CB 0.859 29.598 28.738 0.001 0.000 1.269 75 Q HN 0.447 nan 8.270 nan 0.000 0.502 76 A N 4.224 127.049 122.820 0.009 0.000 1.997 76 A HA 0.111 4.431 4.320 0.000 0.000 0.212 76 A C 0.584 178.171 177.584 0.004 0.000 1.178 76 A CA 0.048 52.089 52.037 0.006 0.000 0.698 76 A CB 0.093 19.099 19.000 0.009 0.000 0.842 76 A HN 0.688 nan 8.150 nan 0.000 0.458 77 I N -0.710 119.863 120.570 0.005 0.000 2.948 77 I HA 0.084 4.254 4.170 0.000 0.000 0.290 77 I C 1.505 177.623 176.117 0.002 0.000 1.226 77 I CA 0.386 61.688 61.300 0.003 0.000 1.413 77 I CB 0.271 38.274 38.000 0.004 0.000 1.352 77 I HN 0.099 nan 8.210 nan 0.000 0.597 78 R N 1.013 121.514 120.500 0.001 0.000 2.308 78 R HA 0.111 4.451 4.340 0.000 0.000 0.202 78 R C -0.142 176.158 176.300 -0.000 0.000 0.898 78 R CA -0.112 55.988 56.100 -0.000 0.000 1.046 78 R CB 0.125 30.425 30.300 -0.000 0.000 1.026 78 R HN 0.684 nan 8.270 nan 0.000 0.512 79 D N 1.173 121.573 120.400 0.000 0.000 2.506 79 D HA -0.087 4.553 4.640 0.000 0.000 0.234 79 D C -0.098 176.202 176.300 -0.000 0.000 1.143 79 D CA 0.544 54.544 54.000 0.000 0.000 0.871 79 D CB 0.724 41.525 40.800 0.001 0.000 1.190 79 D HN -0.122 nan 8.370 nan 0.000 0.459 80 L N 1.908 123.130 121.223 -0.001 0.000 2.426 80 L HA 0.069 4.409 4.340 0.000 0.000 0.271 80 L C 1.648 178.518 176.870 -0.001 0.000 1.169 80 L CA 0.669 55.508 54.840 -0.001 0.000 0.836 80 L CB 0.542 42.601 42.059 -0.001 0.000 1.112 80 L HN 0.527 nan 8.230 nan 0.000 0.465 81 T N -1.501 113.052 114.554 -0.001 0.000 3.275 81 T HA 0.190 4.540 4.350 0.000 0.000 0.298 81 T C 1.427 176.126 174.700 -0.001 0.000 0.988 81 T CA -0.272 61.828 62.100 -0.001 0.000 0.936 81 T CB -0.152 68.716 68.868 -0.001 0.000 1.159 81 T HN 0.260 nan 8.240 nan 0.000 0.519 82 L N 1.505 122.727 121.223 -0.002 0.000 2.021 82 L HA -0.116 4.224 4.340 0.000 0.000 0.215 82 L C 2.355 179.225 176.870 -0.001 0.000 1.074 82 L CA 1.790 56.629 54.840 -0.002 0.000 0.760 82 L CB -1.324 40.734 42.059 -0.002 0.000 0.889 82 L HN 0.209 nan 8.230 nan 0.000 0.433 83 E N 0.183 120.383 120.200 -0.001 0.000 2.209 83 E HA -0.165 4.185 4.350 0.000 0.000 0.196 83 E C 2.201 178.800 176.600 -0.000 0.000 0.993 83 E CA 1.252 57.652 56.400 -0.000 0.000 0.819 83 E CB -0.368 29.332 29.700 -0.000 0.000 0.745 83 E HN 0.522 nan 8.360 nan 0.000 0.477 84 I N 0.060 120.630 120.570 -0.000 0.000 2.364 84 I HA -0.131 4.039 4.170 0.000 0.000 0.241 84 I C 2.481 178.598 176.117 -0.000 0.000 1.082 84 I CA 0.810 62.111 61.300 0.000 0.000 1.401 84 I CB -0.221 37.779 38.000 0.001 0.000 1.126 84 I HN 0.082 nan 8.210 nan 0.000 0.429 85 E N 1.773 121.972 120.200 -0.001 0.000 2.070 85 E HA -0.315 4.035 4.350 0.000 0.000 0.197 85 E C 2.023 178.622 176.600 -0.002 0.000 1.004 85 E CA 1.971 58.370 56.400 -0.002 0.000 0.805 85 E CB -0.184 29.514 29.700 -0.004 0.000 0.744 85 E HN 0.343 nan 8.360 nan 0.000 0.451 86 N N 0.356 119.055 118.700 -0.001 0.000 2.018 86 N HA -0.246 4.494 4.740 0.000 0.000 0.196 86 N C 1.822 177.331 175.510 -0.001 0.000 1.043 86 N CA 2.127 55.176 53.050 -0.001 0.000 0.856 86 N CB -0.451 38.036 38.487 -0.001 0.000 1.042 86 N HN 0.265 nan 8.380 nan 0.000 0.423 87 A N 1.082 123.902 122.820 -0.000 0.000 1.978 87 A HA -0.131 4.189 4.320 0.000 0.000 0.220 87 A C 2.390 179.974 177.584 0.000 0.000 1.170 87 A CA 1.249 53.286 52.037 0.000 0.000 0.636 87 A CB -0.595 18.405 19.000 0.000 0.000 0.810 87 A HN 0.440 nan 8.150 nan 0.000 0.448 88 R N -0.592 119.908 120.500 0.000 0.000 2.092 88 R HA -0.094 4.246 4.340 0.000 0.000 0.231 88 R C 2.668 178.968 176.300 0.000 0.000 1.119 88 R CA 1.487 57.588 56.100 0.001 0.000 0.970 88 R CB -0.215 30.086 30.300 0.001 0.000 0.864 88 R HN 0.625 nan 8.270 nan 0.000 0.440 89 S N 0.349 116.049 115.700 -0.000 0.000 2.345 89 S HA -0.170 4.300 4.470 0.000 0.000 0.220 89 S C 1.771 176.371 174.600 -0.000 0.000 1.031 89 S CA 1.343 59.543 58.200 -0.001 0.000 0.996 89 S CB -0.162 63.037 63.200 -0.002 0.000 0.882 89 S HN 0.366 nan 8.310 nan 0.000 0.445 90 E N 0.503 120.702 120.200 -0.000 0.000 2.147 90 E HA -0.182 4.168 4.350 0.000 0.000 0.199 90 E C 2.192 178.792 176.600 -0.000 0.000 1.005 90 E CA 1.201 57.601 56.400 -0.000 0.000 0.810 90 E CB -0.371 29.329 29.700 -0.000 0.000 0.736 90 E HN 0.703 nan 8.360 nan 0.000 0.460 91 A N 1.089 123.909 122.820 0.000 0.000 1.840 91 A HA -0.130 4.190 4.320 0.000 0.000 0.214 91 A C 2.146 179.730 177.584 0.000 0.000 1.198 91 A CA 0.761 52.798 52.037 0.000 0.000 0.608 91 A CB -0.755 18.246 19.000 0.001 0.000 0.839 91 A HN 0.330 nan 8.150 nan 0.000 0.443 92 L N -0.249 120.974 121.223 0.001 0.000 2.129 92 L HA -0.187 4.153 4.340 0.000 0.000 0.212 92 L C 2.380 179.251 176.870 0.000 0.000 1.087 92 L CA 1.612 56.453 54.840 0.001 0.000 0.757 92 L CB -0.510 41.549 42.059 0.001 0.000 0.896 92 L HN 0.457 nan 8.230 nan 0.000 0.434 93 L N -0.745 120.478 121.223 0.000 0.000 1.994 93 L HA -0.152 4.188 4.340 0.000 0.000 0.208 93 L C 2.634 179.504 176.870 -0.000 0.000 1.071 93 L CA 1.457 56.297 54.840 -0.000 0.000 0.745 93 L CB -1.105 40.954 42.059 -0.000 0.000 0.892 93 L HN 0.336 nan 8.230 nan 0.000 0.431 94 G N -0.363 108.437 108.800 -0.000 0.000 2.476 94 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 94 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 94 G C 1.326 176.226 174.900 -0.001 0.000 1.164 94 G CA 0.813 45.912 45.100 -0.001 0.000 0.768 94 G HN 0.452 nan 8.290 nan 0.000 0.560 95 E N 0.377 120.577 120.200 -0.000 0.000 2.070 95 E HA -0.143 4.207 4.350 0.000 0.000 0.197 95 E C 2.617 179.217 176.600 -0.001 0.000 1.004 95 E CA 0.890 57.289 56.400 -0.000 0.000 0.805 95 E CB -0.352 29.348 29.700 0.000 0.000 0.744 95 E HN 0.428 nan 8.360 nan 0.000 0.451 96 L N 0.714 121.937 121.223 -0.000 0.000 2.046 96 L HA -0.141 4.199 4.340 0.000 0.000 0.208 96 L C 2.681 179.551 176.870 -0.000 0.000 1.077 96 L CA 1.276 56.116 54.840 -0.000 0.000 0.747 96 L CB -0.960 41.099 42.059 0.000 0.000 0.896 96 L HN 0.244 nan 8.230 nan 0.000 0.432 97 G N 0.485 109.285 108.800 -0.001 0.000 2.491 97 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 97 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 97 G C 1.427 176.326 174.900 -0.002 0.000 1.180 97 G CA 0.894 45.993 45.100 -0.001 0.000 0.774 97 G HN 0.135 nan 8.290 nan 0.000 0.562 98 I N 1.700 122.269 120.570 -0.002 0.000 2.091 98 I HA -0.156 4.014 4.170 0.000 0.000 0.239 98 I C 2.592 178.707 176.117 -0.004 0.000 1.061 98 I CA 0.263 61.561 61.300 -0.003 0.000 1.317 98 I CB -0.678 37.320 38.000 -0.004 0.000 1.031 98 I HN 0.300 nan 8.210 nan 0.000 0.401 99 I N 0.838 121.406 120.570 -0.003 0.000 2.657 99 I HA -0.256 3.914 4.170 0.000 0.000 0.261 99 I C 2.377 178.493 176.117 -0.003 0.000 1.212 99 I CA 1.565 62.863 61.300 -0.003 0.000 1.453 99 I CB -0.808 37.190 38.000 -0.002 0.000 1.092 99 I HN 0.369 nan 8.210 nan 0.000 0.452 100 R N 1.507 122.006 120.500 -0.002 0.000 2.055 100 R HA -0.085 4.255 4.340 0.000 0.000 0.228 100 R C 2.371 178.670 176.300 -0.002 0.000 1.143 100 R CA 1.672 57.772 56.100 -0.001 0.000 0.945 100 R CB -0.496 29.805 30.300 0.000 0.000 0.841 100 R HN 0.395 nan 8.270 nan 0.000 0.429 101 A N 2.042 124.860 122.820 -0.003 0.000 1.948 101 A HA -0.174 4.146 4.320 0.000 0.000 0.220 101 A C 2.351 179.931 177.584 -0.006 0.000 1.177 101 A CA 1.473 53.508 52.037 -0.004 0.000 0.636 101 A CB -0.732 18.264 19.000 -0.005 0.000 0.815 101 A HN 0.399 nan 8.150 nan 0.000 0.449 102 L N -1.006 120.213 121.223 -0.006 0.000 2.043 102 L HA -0.243 4.097 4.340 0.000 0.000 0.212 102 L C 2.604 179.470 176.870 -0.008 0.000 1.075 102 L CA 1.616 56.451 54.840 -0.008 0.000 0.752 102 L CB -0.746 41.308 42.059 -0.008 0.000 0.891 102 L HN 0.451 nan 8.230 nan 0.000 0.432 103 L N -1.499 119.721 121.223 -0.005 0.000 2.023 103 L HA -0.163 4.177 4.340 0.000 0.000 0.205 103 L C 2.562 179.430 176.870 -0.003 0.000 1.073 103 L CA 0.637 55.475 54.840 -0.003 0.000 0.745 103 L CB -0.760 41.299 42.059 -0.001 0.000 0.900 103 L HN -0.049 nan 8.230 nan 0.000 0.435 104 V N 0.681 120.594 119.914 -0.001 0.000 2.250 104 V HA -0.312 3.808 4.120 0.000 0.000 0.250 104 V C 2.628 178.720 176.094 -0.003 0.000 1.060 104 V CA 2.337 64.637 62.300 0.000 0.000 1.030 104 V CB -1.270 30.553 31.823 0.000 0.000 0.643 104 V HN 0.613 nan 8.190 nan 0.000 0.445 105 G N -0.579 108.217 108.800 -0.008 0.000 2.491 105 G HA2 -0.403 3.557 3.960 0.000 0.000 0.218 105 G HA3 -0.403 3.557 3.960 0.000 0.000 0.218 105 G C 1.413 176.303 174.900 -0.017 0.000 1.180 105 G CA 1.328 46.420 45.100 -0.014 0.000 0.774 105 G HN 0.575 nan 8.290 nan 0.000 0.562 106 N N 0.326 119.017 118.700 -0.015 0.000 2.061 106 N HA -0.138 4.602 4.740 0.000 0.000 0.193 106 N C 2.097 177.598 175.510 -0.015 0.000 1.030 106 N CA 1.222 54.261 53.050 -0.018 0.000 0.856 106 N CB -0.196 38.282 38.487 -0.014 0.000 1.023 106 N HN 0.199 nan 8.380 nan 0.000 0.424 107 I N 0.271 120.837 120.570 -0.007 0.000 2.076 107 I HA -0.251 3.919 4.170 0.000 0.000 0.237 107 I C 2.445 178.562 176.117 -0.000 0.000 1.059 107 I CA 1.196 62.496 61.300 -0.001 0.000 1.317 107 I CB -1.671 36.334 38.000 0.007 0.000 1.037 107 I HN 0.250 nan 8.210 nan 0.000 0.398 108 S N 0.983 116.684 115.700 0.002 0.000 2.401 108 S HA -0.248 4.222 4.470 0.000 0.000 0.236 108 S C 2.122 176.717 174.600 -0.008 0.000 1.058 108 S CA 1.998 60.201 58.200 0.004 0.000 1.151 108 S CB -0.359 62.839 63.200 -0.003 0.000 1.049 108 S HN 0.290 nan 8.310 nan 0.000 0.432 109 I N 1.238 121.792 120.570 -0.026 0.000 2.087 109 I HA -0.217 3.953 4.170 0.000 0.000 0.240 109 I C 2.763 178.851 176.117 -0.049 0.000 1.054 109 I CA 1.907 63.177 61.300 -0.050 0.000 1.311 109 I CB -1.804 36.163 38.000 -0.055 0.000 1.024 109 I HN 0.551 nan 8.210 nan 0.000 0.402 110 G N 0.507 109.287 108.800 -0.034 0.000 2.432 110 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 110 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 110 G C 1.831 176.720 174.900 -0.018 0.000 1.135 110 G CA 0.265 45.347 45.100 -0.029 0.000 0.767 110 G HN 0.275 nan 8.290 nan 0.000 0.550 111 L N -0.509 120.711 121.223 -0.005 0.000 2.005 111 L HA -0.089 4.251 4.340 0.000 0.000 0.207 111 L C 3.017 179.902 176.870 0.023 0.000 1.072 111 L CA 1.859 56.702 54.840 0.006 0.000 0.744 111 L CB -0.322 41.758 42.059 0.035 0.000 0.895 111 L HN 0.300 nan 8.230 nan 0.000 0.433 112 Q N 0.433 120.255 119.800 0.037 0.000 2.061 112 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 112 Q C 1.919 177.967 176.000 0.081 0.000 0.984 112 Q CA 2.007 57.860 55.803 0.083 0.000 0.846 112 Q CB -0.135 28.624 28.738 0.036 0.000 0.902 112 Q HN 0.354 nan 8.270 nan 0.000 0.421 113 E N -1.022 119.154 120.200 -0.039 0.000 2.273 113 E HA -0.155 4.195 4.350 0.000 0.000 0.198 113 E C 1.557 178.189 176.600 0.054 0.000 1.002 113 E CA 1.006 57.364 56.400 -0.071 0.000 0.828 113 E CB -0.113 29.527 29.700 -0.100 0.000 0.747 113 E HN 0.222 nan 8.360 nan 0.000 0.491 114 S N -0.578 115.152 115.700 0.050 0.000 2.501 114 S HA 0.123 4.593 4.470 0.000 0.000 0.220 114 S C 1.549 176.183 174.600 0.057 0.000 0.997 114 S CA -0.012 58.211 58.200 0.038 0.000 0.919 114 S CB 0.219 63.409 63.200 -0.017 0.000 0.778 114 S HN 0.219 nan 8.310 nan 0.000 0.523 115 L N -0.824 120.466 121.223 0.112 0.000 2.270 115 L HA 0.040 4.380 4.340 0.000 0.000 0.210 115 L C 1.661 178.635 176.870 0.173 0.000 1.104 115 L CA 0.637 55.536 54.840 0.098 0.000 0.804 115 L CB -0.319 41.813 42.059 0.121 0.000 0.937 115 L HN 0.435 nan 8.230 nan 0.000 0.450 116 W N 0.770 122.065 121.300 -0.009 0.000 2.519 116 W HA -0.115 4.545 4.660 0.000 0.000 0.266 116 W C 2.388 178.919 176.519 0.021 0.000 1.253 116 W CA 0.606 57.952 57.345 0.001 0.000 1.274 116 W CB -0.182 29.271 29.460 -0.010 0.000 1.114 116 W HN 0.142 nan 8.180 nan 0.000 0.596 117 E N -0.092 120.236 120.200 0.213 0.000 2.204 117 E HA -0.151 4.199 4.350 0.000 0.000 0.194 117 E C 2.166 178.832 176.600 0.110 0.000 0.989 117 E CA 0.856 57.335 56.400 0.132 0.000 0.824 117 E CB -0.252 29.496 29.700 0.079 0.000 0.756 117 E HN 0.205 nan 8.360 nan 0.000 0.477 118 L N -0.189 121.100 121.223 0.110 0.000 2.007 118 L HA -0.123 4.217 4.340 0.000 0.000 0.205 118 L C 2.400 179.396 176.870 0.209 0.000 1.073 118 L CA 0.987 55.909 54.840 0.137 0.000 0.744 118 L CB -0.527 41.610 42.059 0.130 0.000 0.898 118 L HN 0.203 nan 8.230 nan 0.000 0.435 119 A N 0.420 123.360 122.820 0.199 0.000 1.870 119 A HA -0.396 3.924 4.320 0.000 0.000 0.219 119 A C 2.444 180.208 177.584 0.300 0.000 1.286 119 A CA 3.317 55.526 52.037 0.286 0.000 0.682 119 A CB -1.452 17.462 19.000 -0.143 0.000 0.844 119 A HN 0.623 nan 8.150 nan 0.000 0.460 120 S N 0.069 115.860 115.700 0.152 0.000 2.390 120 S HA -0.383 4.087 4.470 0.000 0.000 0.234 120 S C 1.942 176.626 174.600 0.139 0.000 1.063 120 S CA 2.395 60.679 58.200 0.140 0.000 1.108 120 S CB -0.779 62.493 63.200 0.120 0.000 0.975 120 S HN 0.764 nan 8.310 nan 0.000 0.442 121 E N 0.740 121.016 120.200 0.127 0.000 2.077 121 E HA -0.095 4.255 4.350 0.000 0.000 0.193 121 E C 2.110 178.748 176.600 0.062 0.000 0.989 121 E CA 1.508 57.961 56.400 0.089 0.000 0.800 121 E CB -0.314 29.435 29.700 0.082 0.000 0.746 121 E HN 0.761 nan 8.360 nan 0.000 0.452 122 I N 0.379 121.003 120.570 0.091 0.000 2.202 122 I HA -0.220 3.950 4.170 0.000 0.000 0.242 122 I C 2.505 178.482 176.117 -0.234 0.000 1.091 122 I CA 1.312 62.512 61.300 -0.167 0.000 1.368 122 I CB -0.498 37.340 38.000 -0.270 0.000 1.058 122 I HN 0.212 nan 8.210 nan 0.000 0.410 123 T N 0.537 115.170 114.554 0.132 0.000 2.665 123 T HA -0.227 4.123 4.350 0.000 0.000 0.268 123 T C 1.296 176.029 174.700 0.054 0.000 1.035 123 T CA 1.158 63.390 62.100 0.220 0.000 1.151 123 T CB -0.475 68.618 68.868 0.375 0.000 0.862 123 T HN 0.296 nan 8.240 nan 0.000 0.438 124 N N 1.048 119.780 118.700 0.053 0.000 3.167 124 N HA 0.023 4.763 4.740 0.000 0.000 0.318 124 N C 0.607 176.110 175.510 -0.011 0.000 1.268 124 N CA 0.272 53.340 53.050 0.030 0.000 1.197 124 N CB -0.024 38.489 38.487 0.043 0.000 1.464 124 N HN 0.238 nan 8.380 nan 0.000 0.555 125 R N 0.236 120.706 120.500 -0.050 0.000 2.518 125 R HA 0.328 4.668 4.340 0.000 0.000 0.419 125 R C -1.289 175.008 176.300 -0.006 0.000 0.902 125 R CA 0.107 56.169 56.100 -0.064 0.000 1.146 125 R CB 0.790 30.930 30.300 -0.267 0.000 1.652 125 R HN 0.307 nan 8.270 nan 0.000 0.555 126 A N -2.100 120.718 122.820 -0.004 0.000 2.539 126 A HA 0.298 4.618 4.320 0.000 0.000 0.302 126 A C 0.299 177.887 177.584 0.008 0.000 0.844 126 A CA -0.299 51.742 52.037 0.006 0.000 0.630 126 A CB -0.691 18.308 19.000 -0.001 0.000 1.214 126 A HN 0.183 nan 8.150 nan 0.000 0.363 127 G N 0.001 108.809 108.800 0.014 0.000 2.712 127 G HA2 0.199 4.160 3.960 0.000 0.000 0.212 127 G HA3 0.199 4.160 3.960 0.000 0.000 0.212 127 G C 0.783 175.695 174.900 0.020 0.000 1.142 127 G CA 1.626 46.739 45.100 0.021 0.000 0.789 127 G HN 1.215 nan 8.290 nan 0.000 0.535 128 D N 1.015 121.420 120.400 0.009 0.000 2.123 128 D HA -0.086 4.554 4.640 0.000 0.000 0.200 128 D C 2.265 178.575 176.300 0.016 0.000 0.976 128 D CA 1.035 55.040 54.000 0.009 0.000 0.831 128 D CB -0.386 40.412 40.800 -0.003 0.000 0.974 128 D HN 0.332 nan 8.370 nan 0.000 0.469 129 L N 0.486 121.707 121.223 -0.004 0.000 1.950 129 L HA 0.219 4.559 4.340 0.000 0.000 0.210 129 L C 2.204 179.113 176.870 0.064 0.000 1.079 129 L CA 1.005 55.841 54.840 -0.007 0.000 0.754 129 L CB -1.645 40.333 42.059 -0.135 0.000 0.889 129 L HN 0.042 nan 8.230 nan 0.000 0.433 130 A N -0.100 122.760 122.820 0.066 0.000 2.067 130 A HA -0.155 4.165 4.320 0.000 0.000 0.273 130 A C 1.747 179.405 177.584 0.124 0.000 1.279 130 A CA 1.350 53.451 52.037 0.107 0.000 0.871 130 A CB -1.449 17.592 19.000 0.069 0.000 1.023 130 A HN 0.567 nan 8.150 nan 0.000 0.347 131 V N -0.751 119.267 119.914 0.174 0.000 2.949 131 V HA 0.092 4.212 4.120 0.000 0.000 0.245 131 V C 0.943 177.132 176.094 0.158 0.000 1.086 131 V CA 0.868 63.258 62.300 0.150 0.000 1.097 131 V CB -0.383 31.535 31.823 0.159 0.000 0.762 131 V HN 0.639 nan 8.190 nan 0.000 0.470 132 E N 0.848 121.208 120.200 0.267 0.000 0.773 132 E HA -0.183 4.167 4.350 0.000 0.000 0.322 132 E C 0.892 177.483 176.600 -0.014 0.000 0.646 132 E CA 0.654 57.125 56.400 0.118 0.000 1.177 132 E CB -0.026 29.726 29.700 0.086 0.000 0.624 132 E HN 0.535 nan 8.360 nan 0.000 0.334 133 V N 2.886 122.773 119.914 -0.046 0.000 2.337 133 V HA -0.128 3.992 4.120 0.000 0.000 0.210 133 V C 1.183 177.213 176.094 -0.107 0.000 1.053 133 V CA 1.363 63.632 62.300 -0.052 0.000 1.093 133 V CB -0.478 31.322 31.823 -0.039 0.000 0.690 133 V HN 0.725 nan 8.190 nan 0.000 0.475 134 S N 2.660 118.279 115.700 -0.136 0.000 2.632 134 S HA 0.322 4.792 4.470 0.000 0.000 0.267 134 S C -2.634 171.796 174.600 -0.282 0.000 1.276 134 S CA -1.194 56.919 58.200 -0.145 0.000 0.998 134 S CB 0.624 63.769 63.200 -0.092 0.000 0.953 134 S HN 0.442 nan 8.310 nan 0.000 0.547 135 P HA 0.247 nan 4.420 nan 0.000 0.266 135 P C 0.996 177.969 177.300 -0.545 0.000 1.215 135 P CA 0.980 63.771 63.100 -0.515 0.000 0.763 135 P CB 0.242 31.599 31.700 -0.572 0.000 0.806 136 G N 2.149 110.487 108.800 -0.770 0.000 2.254 136 G HA2 -0.209 3.751 3.960 0.000 0.000 0.225 136 G HA3 -0.209 3.751 3.960 0.000 0.000 0.225 136 G C -0.020 174.382 174.900 -0.831 0.000 1.003 136 G CA -0.150 44.548 45.100 -0.670 0.000 0.622 136 G HN 0.647 nan 8.290 nan 0.000 0.507 137 C N 1.102 119.914 119.300 -0.814 0.000 2.411 137 C HA 0.902 5.362 4.460 0.000 0.000 0.330 137 C C -0.527 174.082 174.990 -0.634 0.000 1.224 137 C CA -0.396 58.256 59.018 -0.610 0.000 1.770 137 C CB -0.046 27.548 27.740 -0.243 0.000 2.297 137 C HN 0.568 nan 8.230 nan 0.000 0.507 138 W N 1.862 123.157 121.300 -0.008 0.000 3.118 138 W HA 0.749 5.409 4.660 0.000 0.000 0.328 138 W C -1.247 175.283 176.519 0.019 0.000 1.239 138 W CA -1.602 55.758 57.345 0.026 0.000 1.176 138 W CB -0.028 29.487 29.460 0.092 0.000 1.433 138 W HN 0.320 nan 8.180 nan 0.000 0.562 139 I N 3.762 124.495 120.570 0.272 0.000 2.464 139 I HA 0.194 4.364 4.170 0.000 0.000 0.277 139 I C -0.538 175.661 176.117 0.136 0.000 1.040 139 I CA -0.799 60.596 61.300 0.158 0.000 1.153 139 I CB 0.632 38.688 38.000 0.092 0.000 1.274 139 I HN 0.259 nan 8.210 nan 0.000 0.469 140 I N 4.737 125.384 120.570 0.129 0.000 2.797 140 I HA 0.288 4.458 4.170 0.000 0.000 0.310 140 I C 0.007 176.163 176.117 0.064 0.000 0.990 140 I CA -0.152 61.206 61.300 0.096 0.000 1.228 140 I CB 1.711 39.774 38.000 0.105 0.000 1.406 140 I HN 0.497 nan 8.210 nan 0.000 0.534 141 D N 3.890 124.319 120.400 0.047 0.000 2.412 141 D HA 0.047 4.687 4.640 0.000 0.000 0.224 141 D C 0.835 177.151 176.300 0.027 0.000 1.093 141 D CA -0.316 53.704 54.000 0.033 0.000 0.850 141 D CB 0.619 41.434 40.800 0.025 0.000 1.046 141 D HN 0.515 nan 8.370 nan 0.000 0.507 142 N N 3.754 122.469 118.700 0.025 0.000 2.635 142 N HA -0.172 4.568 4.740 0.000 0.000 0.191 142 N C 0.521 176.039 175.510 0.013 0.000 1.155 142 N CA 0.590 53.653 53.050 0.021 0.000 0.927 142 N CB -0.281 38.217 38.487 0.018 0.000 0.976 142 N HN 0.420 nan 8.380 nan 0.000 0.448 143 N N -0.127 118.579 118.700 0.011 0.000 2.250 143 N HA 0.053 4.793 4.740 0.000 0.000 0.181 143 N C 1.430 176.942 175.510 0.003 0.000 1.017 143 N CA 0.982 54.036 53.050 0.006 0.000 0.866 143 N CB 0.163 38.654 38.487 0.006 0.000 0.985 143 N HN 0.222 nan 8.380 nan 0.000 0.429 144 I N -1.271 119.303 120.570 0.006 0.000 2.729 144 I HA 0.101 4.271 4.170 0.000 0.000 0.256 144 I C 0.603 176.719 176.117 -0.002 0.000 1.115 144 I CA 0.461 61.761 61.300 0.000 0.000 1.446 144 I CB -0.999 37.002 38.000 0.003 0.000 1.176 144 I HN 0.009 nan 8.210 nan 0.000 0.446 145 c N 5.185 123.790 118.600 0.009 0.000 2.136 145 c HA 0.273 4.843 4.570 0.000 0.000 0.381 145 c C 0.537 174.640 174.090 0.021 0.000 1.039 145 c CA -1.093 55.244 56.329 0.013 0.000 1.491 145 c CB -2.081 40.443 42.510 0.024 0.000 1.663 145 c HN 0.447 nan 8.230 nan 0.000 0.470 146 D N 2.202 122.608 120.400 0.010 0.000 2.354 146 D HA -0.078 4.562 4.640 0.000 0.000 0.238 146 D C 1.076 177.391 176.300 0.024 0.000 1.250 146 D CA -0.033 53.975 54.000 0.013 0.000 0.911 146 D CB 0.561 41.362 40.800 0.002 0.000 1.163 146 D HN 0.518 nan 8.370 nan 0.000 0.456 147 Q N 0.759 120.573 119.800 0.024 0.000 2.047 147 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 147 Q C 2.080 178.103 176.000 0.040 0.000 1.005 147 Q CA 2.770 58.593 55.803 0.033 0.000 0.866 147 Q CB -0.657 28.096 28.738 0.024 0.000 0.938 147 Q HN 0.544 nan 8.270 nan 0.000 0.414 148 S N -0.908 114.808 115.700 0.025 0.000 2.422 148 S HA -0.336 4.134 4.470 0.000 0.000 0.248 148 S C 2.046 176.672 174.600 0.044 0.000 1.069 148 S CA 1.951 60.165 58.200 0.024 0.000 1.214 148 S CB -1.036 62.162 63.200 -0.003 0.000 1.122 148 S HN 0.784 nan 8.310 nan 0.000 0.432 149 c N 1.036 119.651 118.600 0.026 0.000 2.435 149 c HA 0.003 4.573 4.570 0.000 0.000 0.279 149 c C 2.462 176.593 174.090 0.068 0.000 1.321 149 c CA 0.661 57.028 56.329 0.063 0.000 1.752 149 c CB -1.736 40.777 42.510 0.006 0.000 1.959 149 c HN 0.577 nan 8.230 nan 0.000 0.500 150 Q N 1.639 121.480 119.800 0.069 0.000 2.045 150 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 150 Q C 2.071 178.155 176.000 0.140 0.000 0.991 150 Q CA 2.360 58.262 55.803 0.164 0.000 0.851 150 Q CB -0.316 28.531 28.738 0.182 0.000 0.911 150 Q HN 0.736 nan 8.270 nan 0.000 0.418 151 N N 0.048 118.800 118.700 0.087 0.000 2.104 151 N HA -0.163 4.577 4.740 0.000 0.000 0.190 151 N C 1.313 176.792 175.510 -0.053 0.000 1.024 151 N CA 1.083 54.158 53.050 0.041 0.000 0.853 151 N CB -0.382 38.139 38.487 0.057 0.000 1.008 151 N HN 0.229 nan 8.380 nan 0.000 0.424 152 F N 1.578 121.428 119.950 -0.167 0.000 2.051 152 F HA -0.145 4.382 4.527 0.000 0.000 0.296 152 F C 1.827 177.343 175.800 -0.473 0.000 1.122 152 F CA 1.080 58.955 58.000 -0.207 0.000 1.201 152 F CB -0.423 38.492 39.000 -0.142 0.000 0.978 152 F HN -0.151 nan 8.300 nan 0.000 0.472 153 I N 0.409 120.587 120.570 -0.654 0.000 2.091 153 I HA -0.327 3.843 4.170 0.000 0.000 0.240 153 I C 1.889 177.026 176.117 -1.634 0.000 1.046 153 I CA 1.640 62.204 61.300 -1.227 0.000 1.306 153 I CB -1.852 35.229 38.000 -1.532 0.000 1.018 153 I HN 0.133 nan 8.210 nan 0.000 0.404 154 F N 0.388 119.862 119.950 -0.793 0.000 2.646 154 F HA 0.230 4.757 4.527 0.000 0.000 0.180 154 F C 2.240 177.421 175.800 -1.033 0.000 1.185 154 F CA -0.427 57.075 58.000 -0.830 0.000 0.926 154 F CB -1.293 37.452 39.000 -0.425 0.000 1.668 154 F HN -0.213 nan 8.300 nan 0.000 0.658 155 K N 0.326 120.613 120.400 -0.188 0.000 2.527 155 K HA -0.325 3.995 4.320 0.000 0.000 0.207 155 K C -0.104 176.550 176.600 0.090 0.000 0.978 155 K CA 2.672 58.943 56.287 -0.027 0.000 0.892 155 K CB -1.230 31.295 32.500 0.041 0.000 1.104 155 K HN 0.508 nan 8.250 nan 0.000 0.508 156 F N -1.260 118.667 119.950 -0.038 0.000 2.755 156 F HA -0.146 4.381 4.527 0.000 0.000 0.394 156 F C 0.750 176.563 175.800 0.023 0.000 1.062 156 F CA 0.375 58.336 58.000 -0.065 0.000 1.319 156 F CB -2.511 36.436 39.000 -0.088 0.000 1.716 156 F HN 0.105 nan 8.300 nan 0.000 0.724 157 N N 1.057 119.866 118.700 0.183 0.000 2.463 157 N HA -0.013 4.727 4.740 0.000 0.000 0.181 157 N C 0.442 176.047 175.510 0.159 0.000 1.078 157 N CA 1.003 54.141 53.050 0.148 0.000 0.902 157 N CB 0.147 38.695 38.487 0.102 0.000 0.970 157 N HN 0.332 nan 8.380 nan 0.000 0.451 158 E N -0.153 120.194 120.200 0.245 0.000 2.320 158 E HA -0.192 4.158 4.350 0.000 0.000 0.234 158 E C -0.829 175.837 176.600 0.110 0.000 1.183 158 E CA 1.189 57.730 56.400 0.235 0.000 0.713 158 E CB -2.561 27.244 29.700 0.174 0.000 1.226 158 E HN 0.530 nan 8.360 nan 0.000 0.382 159 T N -3.475 111.127 114.554 0.080 0.000 3.335 159 T HA 0.605 4.955 4.350 0.000 0.000 0.321 159 T C 0.013 174.697 174.700 -0.027 0.000 0.960 159 T CA 0.495 62.603 62.100 0.013 0.000 1.034 159 T CB 1.742 70.626 68.868 0.026 0.000 1.040 159 T HN 1.229 nan 8.240 nan 0.000 0.454 160 A N 3.816 126.587 122.820 -0.080 0.000 3.044 160 A HA 0.004 4.324 4.320 0.000 0.000 0.278 160 A C -1.928 175.554 177.584 -0.169 0.000 1.407 160 A CA 0.478 52.456 52.037 -0.099 0.000 0.743 160 A CB -2.228 16.743 19.000 -0.049 0.000 1.040 160 A HN 0.736 nan 8.150 nan 0.000 0.491 161 P HA 0.471 nan 4.420 nan 0.000 0.194 161 P C 0.318 177.312 177.300 -0.510 0.000 1.163 161 P CA 1.782 64.480 63.100 -0.670 0.000 0.865 161 P CB 0.135 31.032 31.700 -1.338 0.000 0.713 162 V N -2.684 116.936 119.914 -0.490 0.000 2.707 162 V HA 0.382 4.502 4.120 0.000 0.000 0.271 162 V C -2.057 173.927 176.094 -0.182 0.000 1.013 162 V CA -0.980 61.152 62.300 -0.280 0.000 0.908 162 V CB 0.095 31.770 31.823 -0.247 0.000 1.051 162 V HN 0.158 nan 8.190 nan 0.000 0.476 163 P HA 0.215 nan 4.420 nan 0.000 0.206 163 P C 1.345 178.611 177.300 -0.057 0.000 1.198 163 P CA 1.725 64.774 63.100 -0.084 0.000 0.902 163 P CB 0.079 31.735 31.700 -0.075 0.000 0.740 164 T N -0.001 114.524 114.554 -0.049 0.000 11.149 164 T HA -0.390 3.960 4.350 0.000 0.000 0.394 164 T C 1.554 176.239 174.700 -0.026 0.000 1.464 164 T CA 2.972 65.051 62.100 -0.034 0.000 2.297 164 T CB -2.178 66.671 68.868 -0.031 0.000 2.749 164 T HN 0.482 nan 8.240 nan 0.000 0.908 165 I N 0.000 120.555 120.570 -0.024 0.000 2.984 165 I HA 0.000 4.170 4.170 0.000 0.000 0.288 165 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 165 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 165 I HN 0.000 nan 8.210 nan 0.000 0.494