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 3ofy_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.007 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 3 S N 2.196 117.900 115.700 0.008 0.000 2.406 3 S HA 0.025 4.495 4.470 -0.000 0.000 0.211 3 S C 1.312 175.919 174.600 0.012 0.000 1.045 3 S CA 0.667 58.873 58.200 0.010 0.000 1.058 3 S CB -0.370 62.837 63.200 0.012 0.000 1.044 3 S HN 0.121 nan 8.310 nan 0.000 0.413 4 L N 2.252 123.487 121.223 0.021 0.000 2.498 4 L HA 0.310 4.650 4.340 -0.000 0.000 0.159 4 L C 1.182 178.064 176.870 0.021 0.000 0.961 4 L CA 0.541 55.392 54.840 0.018 0.000 1.333 4 L CB -0.257 41.820 42.059 0.029 0.000 1.855 4 L HN 0.566 nan 8.230 nan 0.000 0.451 5 K N -0.786 119.628 120.400 0.024 0.000 2.367 5 K HA 0.431 4.751 4.320 -0.000 0.000 0.260 5 K C -0.734 175.882 176.600 0.027 0.000 0.980 5 K CA -0.670 55.630 56.287 0.021 0.000 1.412 5 K CB -0.566 31.942 32.500 0.014 0.000 2.934 5 K HN -0.127 nan 8.250 nan 0.000 0.985 6 K N 0.758 121.171 120.400 0.021 0.000 2.379 6 K HA 0.440 4.760 4.320 -0.000 0.000 0.284 6 K C -0.104 176.505 176.600 0.015 0.000 1.044 6 K CA 1.174 57.472 56.287 0.019 0.000 0.974 6 K CB 0.021 32.529 32.500 0.013 0.000 0.962 6 K HN 0.803 nan 8.250 nan 0.000 0.474 7 G N 4.595 113.400 108.800 0.008 0.000 2.883 7 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 7 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 7 G C -2.237 172.644 174.900 -0.032 0.000 0.908 7 G CA -1.212 43.875 45.100 -0.022 0.000 0.978 7 G HN 0.405 nan 8.290 nan 0.000 0.365 8 P HA 0.125 nan 4.420 nan 0.000 0.257 8 P C 0.741 177.998 177.300 -0.073 0.000 1.162 8 P CA 0.037 63.102 63.100 -0.058 0.000 0.762 8 P CB 0.154 31.741 31.700 -0.188 0.000 0.753 9 F N 5.070 124.964 119.950 -0.094 0.000 2.650 9 F HA 0.117 4.644 4.527 0.000 0.000 0.355 9 F C 0.110 175.840 175.800 -0.117 0.000 1.163 9 F CA 0.559 58.507 58.000 -0.087 0.000 1.374 9 F CB 0.226 39.195 39.000 -0.052 0.000 1.065 9 F HN 0.190 nan 8.300 nan 0.000 0.616 10 I N 1.985 121.695 120.570 -1.435 0.000 3.195 10 I HA 0.380 4.550 4.170 -0.000 0.000 0.313 10 I C -1.362 173.949 176.117 -1.344 0.000 1.237 10 I CA -0.894 59.722 61.300 -1.140 0.000 0.963 10 I CB 1.850 39.504 38.000 -0.578 0.000 1.278 10 I HN 0.396 nan 8.210 nan 0.000 0.460 11 D N 1.182 121.134 120.400 -0.747 0.000 2.272 11 D HA 0.403 5.043 4.640 -0.000 0.000 0.247 11 D C 0.577 176.643 176.300 -0.390 0.000 0.990 11 D CA -0.701 52.997 54.000 -0.502 0.000 0.931 11 D CB 1.639 42.147 40.800 -0.487 0.000 1.195 11 D HN 0.432 nan 8.370 nan 0.000 0.477 12 L N 1.687 122.764 121.223 -0.243 0.000 2.209 12 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 12 L C 1.727 178.537 176.870 -0.100 0.000 1.094 12 L CA 1.563 56.325 54.840 -0.131 0.000 0.790 12 L CB -0.626 41.417 42.059 -0.027 0.000 0.932 12 L HN 0.622 nan 8.230 nan 0.000 0.447 13 H N -0.107 118.950 119.070 -0.021 0.000 2.529 13 H HA -0.049 4.507 4.556 -0.000 0.000 0.277 13 H C 1.933 177.258 175.328 -0.006 0.000 0.999 13 H CA 1.086 57.131 56.048 -0.004 0.000 1.256 13 H CB -0.317 29.455 29.762 0.016 0.000 1.402 13 H HN 0.434 nan 8.280 nan 0.000 0.566 14 L N -0.374 120.643 121.223 -0.343 0.000 2.341 14 L HA 0.118 4.458 4.340 -0.000 0.000 0.214 14 L C 2.367 179.170 176.870 -0.112 0.000 1.115 14 L CA 0.817 55.549 54.840 -0.180 0.000 0.820 14 L CB -0.907 41.000 42.059 -0.254 0.000 0.944 14 L HN 0.198 nan 8.230 nan 0.000 0.452 15 L N -0.130 121.016 121.223 -0.128 0.000 2.201 15 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 15 L C 1.534 178.379 176.870 -0.042 0.000 1.105 15 L CA 1.234 56.021 54.840 -0.088 0.000 0.775 15 L CB -0.215 41.787 42.059 -0.095 0.000 0.913 15 L HN 0.290 nan 8.230 nan 0.000 0.440 16 K N -0.261 120.129 120.400 -0.016 0.000 2.684 16 K HA 0.104 4.424 4.320 -0.000 0.000 0.215 16 K C 0.421 177.036 176.600 0.024 0.000 1.073 16 K CA -0.192 56.102 56.287 0.011 0.000 1.197 16 K CB 0.338 32.857 32.500 0.032 0.000 0.955 16 K HN 0.163 nan 8.250 nan 0.000 0.473 17 K N -0.774 119.633 120.400 0.011 0.000 2.631 17 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 17 K C 1.510 178.112 176.600 0.003 0.000 1.481 17 K CA 0.187 56.487 56.287 0.021 0.000 1.087 17 K CB -0.022 32.503 32.500 0.041 0.000 1.502 17 K HN -0.007 nan 8.250 nan 0.000 0.560 18 V N 2.075 121.981 119.914 -0.015 0.000 2.825 18 V HA 0.005 4.125 4.120 -0.000 0.000 0.246 18 V C 0.933 177.016 176.094 -0.018 0.000 1.068 18 V CA 1.270 63.559 62.300 -0.020 0.000 1.088 18 V CB 0.163 31.967 31.823 -0.032 0.000 0.733 18 V HN 0.157 nan 8.190 nan 0.000 0.468 19 E N 0.238 120.426 120.200 -0.020 0.000 2.494 19 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 19 E C 1.628 178.223 176.600 -0.008 0.000 1.074 19 E CA 0.144 56.534 56.400 -0.016 0.000 0.867 19 E CB 0.114 29.801 29.700 -0.021 0.000 0.924 19 E HN 0.478 nan 8.360 nan 0.000 0.502 20 K N 0.441 120.839 120.400 -0.003 0.000 2.348 20 K HA 0.164 4.484 4.320 -0.000 0.000 0.194 20 K C 1.335 177.936 176.600 0.002 0.000 1.052 20 K CA 0.486 56.774 56.287 0.003 0.000 1.004 20 K CB 0.413 32.919 32.500 0.010 0.000 0.873 20 K HN 0.002 nan 8.250 nan 0.000 0.523 21 A N 1.169 123.989 122.820 -0.001 0.000 2.238 21 A HA 0.106 4.426 4.320 -0.000 0.000 0.208 21 A C 1.778 179.361 177.584 -0.003 0.000 1.177 21 A CA 0.242 52.278 52.037 -0.001 0.000 0.804 21 A CB -0.137 18.860 19.000 -0.005 0.000 0.823 21 A HN 0.055 nan 8.150 nan 0.000 0.482 22 V N -0.125 119.787 119.914 -0.003 0.000 2.251 22 V HA -0.096 4.024 4.120 -0.000 0.000 0.237 22 V C 1.338 177.432 176.094 -0.001 0.000 1.040 22 V CA 1.653 63.950 62.300 -0.003 0.000 1.005 22 V CB -0.564 31.256 31.823 -0.005 0.000 0.645 22 V HN 0.515 nan 8.190 nan 0.000 0.458 23 E N -0.358 119.842 120.200 -0.000 0.000 2.354 23 E HA 0.246 4.596 4.350 -0.000 0.000 0.252 23 E C 0.828 177.430 176.600 0.003 0.000 1.330 23 E CA 0.248 56.649 56.400 0.001 0.000 1.658 23 E CB 0.722 30.422 29.700 0.001 0.000 1.460 23 E HN 0.397 nan 8.360 nan 0.000 0.435 24 S N -0.997 114.705 115.700 0.003 0.000 3.730 24 S HA 0.629 5.099 4.470 -0.000 0.000 0.218 24 S C 0.681 175.285 174.600 0.005 0.000 1.053 24 S CA 0.488 58.691 58.200 0.005 0.000 0.878 24 S CB 0.323 63.526 63.200 0.006 0.000 1.064 24 S HN 0.432 nan 8.310 nan 0.000 0.583 25 G N 1.324 110.127 108.800 0.005 0.000 2.316 25 G HA2 0.065 4.025 3.960 -0.000 0.000 0.349 25 G HA3 0.065 4.025 3.960 -0.000 0.000 0.349 25 G C -1.586 173.319 174.900 0.007 0.000 1.274 25 G CA -0.205 44.899 45.100 0.006 0.000 1.018 25 G HN 0.425 nan 8.290 nan 0.000 0.486 26 D N 0.542 120.947 120.400 0.009 0.000 2.419 26 D HA 0.440 5.080 4.640 -0.000 0.000 0.236 26 D C 0.569 176.876 176.300 0.012 0.000 1.165 26 D CA 0.710 54.717 54.000 0.011 0.000 0.882 26 D CB 0.663 41.472 40.800 0.014 0.000 1.201 26 D HN 0.507 nan 8.370 nan 0.000 0.443 27 K N 1.151 121.559 120.400 0.013 0.000 1.893 27 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 27 K C -0.552 176.057 176.600 0.015 0.000 0.877 27 K CA -0.817 55.479 56.287 0.014 0.000 0.735 27 K CB 0.936 33.444 32.500 0.013 0.000 1.814 27 K HN 0.151 nan 8.250 nan 0.000 0.602 28 K N 0.806 121.215 120.400 0.015 0.000 2.433 28 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 28 K C -2.822 173.787 176.600 0.015 0.000 1.015 28 K CA -2.368 53.928 56.287 0.016 0.000 0.860 28 K CB 1.007 33.516 32.500 0.014 0.000 1.359 28 K HN 0.234 nan 8.250 nan 0.000 0.452 29 P HA -0.047 nan 4.420 nan 0.000 0.253 29 P C -0.689 176.615 177.300 0.007 0.000 1.159 29 P CA 0.119 63.226 63.100 0.012 0.000 0.779 29 P CB -0.015 31.692 31.700 0.012 0.000 0.745 30 L N 5.027 126.255 121.223 0.009 0.000 2.312 30 L HA 0.178 4.518 4.340 -0.000 0.000 0.287 30 L C 1.246 178.119 176.870 0.004 0.000 1.091 30 L CA 0.085 54.933 54.840 0.014 0.000 0.846 30 L CB -0.217 41.857 42.059 0.025 0.000 1.219 30 L HN 0.311 nan 8.230 nan 0.000 0.439 31 R N 0.727 121.206 120.500 -0.035 0.000 2.458 31 R HA 0.308 4.648 4.340 -0.000 0.000 0.303 31 R C -0.021 176.196 176.300 -0.138 0.000 1.013 31 R CA -0.042 55.984 56.100 -0.124 0.000 1.026 31 R CB 0.043 30.093 30.300 -0.417 0.000 0.948 31 R HN 0.462 nan 8.270 nan 0.000 0.417 32 T N 3.863 118.393 114.554 -0.041 0.000 3.050 32 T HA 0.207 4.557 4.350 -0.000 0.000 0.310 32 T C 0.177 174.861 174.700 -0.026 0.000 0.978 32 T CA -0.800 61.315 62.100 0.026 0.000 1.013 32 T CB 0.422 69.337 68.868 0.078 0.000 1.000 32 T HN 0.764 nan 8.240 nan 0.000 0.447 33 W N 2.754 124.223 121.300 0.283 0.000 3.077 33 W HA 0.089 4.749 4.660 0.000 0.000 0.245 33 W C 0.866 177.414 176.519 0.049 0.000 1.316 33 W CA -0.443 56.980 57.345 0.130 0.000 1.537 33 W CB -0.006 29.511 29.460 0.094 0.000 1.131 33 W HN 0.551 nan 8.180 nan 0.000 0.695 34 S N 1.079 116.963 115.700 0.307 0.000 3.324 34 S HA 0.059 4.529 4.470 -0.000 0.000 0.229 34 S C 0.726 175.415 174.600 0.148 0.000 1.417 34 S CA -0.382 57.955 58.200 0.228 0.000 1.211 34 S CB -0.698 62.670 63.200 0.281 0.000 1.157 34 S HN 0.251 nan 8.310 nan 0.000 0.491 35 R N 1.472 122.037 120.500 0.107 0.000 4.154 35 R HA 0.329 4.669 4.340 -0.000 0.000 0.186 35 R C 0.691 177.050 176.300 0.098 0.000 1.750 35 R CA -0.143 56.003 56.100 0.076 0.000 1.431 35 R CB -0.386 29.942 30.300 0.047 0.000 1.383 35 R HN 0.244 nan 8.270 nan 0.000 0.788 36 R N 0.231 120.797 120.500 0.110 0.000 2.504 36 R HA 0.098 4.438 4.340 -0.000 0.000 0.341 36 R C -0.671 175.705 176.300 0.126 0.000 0.905 36 R CA -0.050 56.121 56.100 0.117 0.000 1.133 36 R CB 0.981 31.357 30.300 0.127 0.000 1.704 36 R HN 0.359 nan 8.270 nan 0.000 0.503 37 S N 0.218 115.980 115.700 0.103 0.000 2.508 37 S HA 0.251 4.721 4.470 -0.000 0.000 0.284 37 S C 0.091 174.736 174.600 0.076 0.000 1.192 37 S CA -0.215 58.029 58.200 0.073 0.000 1.070 37 S CB 1.573 64.784 63.200 0.018 0.000 1.004 37 S HN 0.253 nan 8.310 nan 0.000 0.493 38 T N 2.781 117.388 114.554 0.088 0.000 2.663 38 T HA 0.219 4.569 4.350 -0.000 0.000 0.325 38 T C 0.561 175.353 174.700 0.152 0.000 1.059 38 T CA -0.057 62.137 62.100 0.158 0.000 1.039 38 T CB -0.204 68.823 68.868 0.264 0.000 0.996 38 T HN 0.655 nan 8.240 nan 0.000 0.539 39 I N 0.507 121.191 120.570 0.190 0.000 2.934 39 I HA 0.421 4.591 4.170 -0.000 0.000 0.312 39 I C -0.550 175.637 176.117 0.118 0.000 1.342 39 I CA -1.011 60.345 61.300 0.094 0.000 0.946 39 I CB -0.259 37.724 38.000 -0.029 0.000 2.034 39 I HN 0.283 nan 8.210 nan 0.000 0.604 40 F N 3.411 123.336 119.950 -0.042 0.000 2.380 40 F HA 0.295 4.822 4.527 -0.000 0.000 0.295 40 F C -0.559 175.210 175.800 -0.053 0.000 1.292 40 F CA -1.201 56.776 58.000 -0.038 0.000 1.248 40 F CB -0.278 38.698 39.000 -0.039 0.000 1.338 40 F HN 0.122 nan 8.300 nan 0.000 0.524 41 P HA -0.242 nan 4.420 nan 0.000 0.214 41 P C 0.823 178.136 177.300 0.021 0.000 1.169 41 P CA 2.156 65.276 63.100 0.033 0.000 0.908 41 P CB -0.070 31.662 31.700 0.054 0.000 0.791 42 N N -0.112 118.613 118.700 0.043 0.000 2.258 42 N HA -0.138 4.602 4.740 -0.000 0.000 0.187 42 N C 0.981 176.484 175.510 -0.012 0.000 1.012 42 N CA 1.141 54.196 53.050 0.009 0.000 0.870 42 N CB -0.969 37.519 38.487 0.003 0.000 0.977 42 N HN 0.362 nan 8.380 nan 0.000 0.434 43 M N 0.654 120.251 119.600 -0.005 0.000 3.266 43 M HA 0.370 4.850 4.480 -0.000 0.000 0.260 43 M C -0.565 175.678 176.300 -0.095 0.000 1.319 43 M CA 0.076 55.353 55.300 -0.038 0.000 1.412 43 M CB 0.939 33.533 32.600 -0.011 0.000 1.113 43 M HN -0.008 nan 8.290 nan 0.000 0.588 44 I N -0.300 120.196 120.570 -0.123 0.000 2.722 44 I HA 0.700 4.870 4.170 -0.000 0.000 0.295 44 I C 0.762 176.733 176.117 -0.245 0.000 1.161 44 I CA 0.180 61.356 61.300 -0.207 0.000 1.032 44 I CB 2.137 40.042 38.000 -0.158 0.000 1.244 44 I HN 0.714 nan 8.210 nan 0.000 0.421 45 G N 5.968 114.493 108.800 -0.459 0.000 2.435 45 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.245 45 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.245 45 G C 0.407 175.176 174.900 -0.217 0.000 1.073 45 G CA 0.657 45.498 45.100 -0.432 0.000 0.638 45 G HN 0.847 nan 8.290 nan 0.000 0.521 46 L N -0.815 120.317 121.223 -0.151 0.000 2.498 46 L HA 0.701 5.041 4.340 -0.000 0.000 0.159 46 L C 0.812 177.655 176.870 -0.045 0.000 0.961 46 L CA 0.521 55.325 54.840 -0.060 0.000 1.333 46 L CB -0.593 41.437 42.059 -0.049 0.000 1.855 46 L HN 0.575 nan 8.230 nan 0.000 0.451 47 T N -1.445 113.095 114.554 -0.022 0.000 2.965 47 T HA 0.665 5.015 4.350 -0.000 0.000 0.306 47 T C -0.533 174.160 174.700 -0.012 0.000 0.991 47 T CA -0.309 61.789 62.100 -0.003 0.000 1.001 47 T CB 0.685 69.566 68.868 0.023 0.000 0.984 47 T HN 0.472 nan 8.240 nan 0.000 0.446 48 I N 2.762 123.318 120.570 -0.023 0.000 2.555 48 I HA 0.434 4.604 4.170 -0.000 0.000 0.275 48 I C 0.808 176.914 176.117 -0.018 0.000 1.082 48 I CA -1.156 60.132 61.300 -0.020 0.000 1.167 48 I CB 0.926 38.906 38.000 -0.034 0.000 1.312 48 I HN 0.887 nan 8.210 nan 0.000 0.493 49 A N 6.079 128.898 122.820 -0.002 0.000 2.526 49 A HA 0.321 4.641 4.320 -0.000 0.000 0.287 49 A C 0.399 177.931 177.584 -0.087 0.000 1.232 49 A CA -0.063 51.977 52.037 0.005 0.000 0.900 49 A CB -0.532 18.498 19.000 0.050 0.000 1.077 49 A HN 0.564 nan 8.150 nan 0.000 0.535 50 V N 1.563 121.377 119.914 -0.167 0.000 2.617 50 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 50 V C 0.446 176.220 176.094 -0.533 0.000 1.048 50 V CA -0.964 61.145 62.300 -0.319 0.000 0.964 50 V CB 0.751 32.507 31.823 -0.111 0.000 1.004 50 V HN 0.826 nan 8.190 nan 0.000 0.466 51 H N 3.817 122.375 119.070 -0.853 0.000 2.998 51 H HA 0.182 4.738 4.556 -0.000 0.000 0.353 51 H C 0.850 176.061 175.328 -0.194 0.000 1.099 51 H CA 1.410 57.112 56.048 -0.577 0.000 1.393 51 H CB 0.482 30.085 29.762 -0.265 0.000 1.343 51 H HN 0.988 nan 8.280 nan 0.000 0.609 52 N N 2.431 120.742 118.700 -0.648 0.000 2.604 52 N HA 0.176 4.916 4.740 -0.000 0.000 0.284 52 N C 0.535 175.837 175.510 -0.345 0.000 1.716 52 N CA 0.019 52.870 53.050 -0.331 0.000 0.859 52 N CB 0.686 39.066 38.487 -0.179 0.000 1.403 52 N HN 0.885 nan 8.380 nan 0.000 0.501 53 G N 1.692 110.227 108.800 -0.441 0.000 2.245 53 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.264 53 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.264 53 G C 0.732 175.553 174.900 -0.132 0.000 0.985 53 G CA 1.246 46.280 45.100 -0.111 0.000 0.625 53 G HN 0.674 nan 8.290 nan 0.000 0.536 54 R N -2.254 118.015 120.500 -0.385 0.000 3.724 54 R HA 0.335 4.675 4.340 -0.000 0.000 0.097 54 R C 0.579 176.837 176.300 -0.069 0.000 0.873 54 R CA -0.093 55.948 56.100 -0.099 0.000 0.669 54 R CB -0.488 29.798 30.300 -0.022 0.000 0.724 54 R HN 0.257 nan 8.270 nan 0.000 0.357 55 Q N 1.282 121.063 119.800 -0.031 0.000 2.527 55 Q HA 0.247 4.587 4.340 -0.000 0.000 0.189 55 Q C -0.690 175.394 176.000 0.141 0.000 1.116 55 Q CA 0.204 56.047 55.803 0.067 0.000 1.169 55 Q CB 0.228 28.983 28.738 0.028 0.000 1.211 55 Q HN 0.330 nan 8.270 nan 0.000 0.649 56 H N -0.892 118.109 119.070 -0.116 0.000 2.489 56 H HA 0.428 4.984 4.556 -0.000 0.000 0.343 56 H C -0.981 174.295 175.328 -0.086 0.000 1.086 56 H CA -0.630 55.336 56.048 -0.138 0.000 1.198 56 H CB 1.265 30.894 29.762 -0.221 0.000 1.490 56 H HN 0.195 nan 8.280 nan 0.000 0.504 57 V N 1.975 121.881 119.914 -0.014 0.000 2.378 57 V HA 0.429 4.549 4.120 -0.000 0.000 0.288 57 V C -2.523 173.582 176.094 0.020 0.000 1.016 57 V CA -2.315 59.990 62.300 0.009 0.000 0.840 57 V CB 1.914 33.741 31.823 0.007 0.000 0.994 57 V HN 0.630 nan 8.190 nan 0.000 0.431 58 P HA 0.072 nan 4.420 nan 0.000 0.237 58 P C 0.426 177.768 177.300 0.070 0.000 1.701 58 P CA 0.161 63.285 63.100 0.039 0.000 0.955 58 P CB 0.029 31.754 31.700 0.042 0.000 1.937 59 V N -0.666 119.298 119.914 0.084 0.000 2.557 59 V HA 0.045 4.165 4.120 -0.000 0.000 0.301 59 V C 0.546 176.678 176.094 0.063 0.000 1.026 59 V CA -0.722 61.672 62.300 0.157 0.000 1.137 59 V CB -0.929 31.062 31.823 0.279 0.000 0.917 59 V HN 0.095 nan 8.190 nan 0.000 0.484 60 F N 5.558 125.497 119.950 -0.019 0.000 2.539 60 F HA 0.506 5.033 4.527 -0.000 0.000 0.340 60 F C 0.260 175.912 175.800 -0.247 0.000 1.185 60 F CA 0.184 58.133 58.000 -0.085 0.000 1.333 60 F CB 0.761 39.746 39.000 -0.025 0.000 1.152 60 F HN 0.493 nan 8.300 nan 0.000 0.602 61 V N 3.981 123.084 119.914 -1.352 0.000 2.656 61 V HA 0.523 4.643 4.120 -0.000 0.000 0.307 61 V C -0.279 175.158 176.094 -1.094 0.000 1.051 61 V CA -0.624 61.081 62.300 -0.991 0.000 0.893 61 V CB 1.853 33.314 31.823 -0.603 0.000 0.999 61 V HN 0.959 nan 8.190 nan 0.000 0.426 62 T N 1.039 115.282 114.554 -0.518 0.000 2.858 62 T HA 0.300 4.650 4.350 -0.000 0.000 0.285 62 T C 0.483 175.082 174.700 -0.168 0.000 1.052 62 T CA -0.326 61.636 62.100 -0.229 0.000 1.009 62 T CB 1.931 70.805 68.868 0.011 0.000 1.241 62 T HN 0.725 nan 8.240 nan 0.000 0.542 63 D N -0.142 120.205 120.400 -0.088 0.000 2.323 63 D HA -0.008 4.632 4.640 -0.000 0.000 0.209 63 D C 1.562 177.818 176.300 -0.073 0.000 0.973 63 D CA 0.724 54.676 54.000 -0.081 0.000 0.874 63 D CB 0.172 40.942 40.800 -0.050 0.000 0.930 63 D HN 0.585 nan 8.370 nan 0.000 0.521 64 E N -0.226 119.943 120.200 -0.051 0.000 2.204 64 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 64 E C 0.716 177.280 176.600 -0.061 0.000 0.990 64 E CA 0.588 56.966 56.400 -0.037 0.000 0.821 64 E CB -0.173 29.524 29.700 -0.006 0.000 0.750 64 E HN 0.479 nan 8.360 nan 0.000 0.477 65 M N -0.575 118.963 119.600 -0.103 0.000 2.227 65 M HA 0.433 4.913 4.480 -0.000 0.000 0.335 65 M C -0.114 176.154 176.300 -0.054 0.000 1.053 65 M CA -0.460 54.763 55.300 -0.128 0.000 0.973 65 M CB 2.165 34.608 32.600 -0.262 0.000 1.623 65 M HN -0.289 nan 8.290 nan 0.000 0.434 66 V N 2.483 122.438 119.914 0.070 0.000 3.654 66 V HA 0.312 4.432 4.120 -0.000 0.000 0.204 66 V C 1.563 177.565 176.094 -0.154 0.000 1.135 66 V CA 0.894 63.053 62.300 -0.235 0.000 1.368 66 V CB -0.301 31.220 31.823 -0.503 0.000 1.519 66 V HN 1.049 nan 8.190 nan 0.000 0.496 67 G N 0.374 109.053 108.800 -0.202 0.000 3.375 67 G HA2 0.068 4.028 3.960 -0.000 0.000 0.247 67 G HA3 0.068 4.028 3.960 -0.000 0.000 0.247 67 G C -0.196 174.638 174.900 -0.110 0.000 1.343 67 G CA -0.030 45.079 45.100 0.015 0.000 1.368 67 G HN 0.647 nan 8.290 nan 0.000 0.549 68 H N 1.100 120.210 119.070 0.065 0.000 2.597 68 H HA 0.323 4.879 4.556 -0.000 0.000 0.303 68 H C 0.401 175.781 175.328 0.085 0.000 1.057 68 H CA -0.805 55.292 56.048 0.082 0.000 1.261 68 H CB 1.068 30.883 29.762 0.088 0.000 1.397 68 H HN -0.078 nan 8.280 nan 0.000 0.461 69 K N 2.212 122.717 120.400 0.174 0.000 2.229 69 K HA -0.019 4.301 4.320 -0.000 0.000 0.250 69 K C 1.301 177.977 176.600 0.127 0.000 1.016 69 K CA -0.155 56.213 56.287 0.136 0.000 0.866 69 K CB 0.723 33.295 32.500 0.119 0.000 1.028 69 K HN 0.604 nan 8.250 nan 0.000 0.514 70 L N 0.596 121.874 121.223 0.092 0.000 2.141 70 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 70 L C 2.097 179.022 176.870 0.092 0.000 1.094 70 L CA 1.553 56.435 54.840 0.070 0.000 0.763 70 L CB -0.528 41.557 42.059 0.043 0.000 0.908 70 L HN 0.849 nan 8.230 nan 0.000 0.437 71 G N -1.178 107.682 108.800 0.100 0.000 2.598 71 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 71 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 71 G C 1.427 176.399 174.900 0.120 0.000 1.131 71 G CA -0.029 45.130 45.100 0.099 0.000 0.785 71 G HN 0.191 nan 8.290 nan 0.000 0.539 72 E N 0.538 120.834 120.200 0.160 0.000 2.001 72 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 72 E C 2.011 178.740 176.600 0.215 0.000 1.002 72 E CA 0.750 57.270 56.400 0.200 0.000 0.819 72 E CB -0.356 29.516 29.700 0.286 0.000 0.769 72 E HN 0.325 nan 8.360 nan 0.000 0.454 73 F N 1.210 121.180 119.950 0.032 0.000 2.216 73 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 73 F C 1.165 176.969 175.800 0.007 0.000 1.085 73 F CA 0.753 58.761 58.000 0.013 0.000 1.326 73 F CB -0.650 38.352 39.000 0.004 0.000 1.027 73 F HN -0.074 nan 8.300 nan 0.000 0.497 74 A N 1.302 124.222 122.820 0.166 0.000 2.545 74 A HA 0.156 4.476 4.320 -0.000 0.000 0.253 74 A C -2.196 175.404 177.584 0.026 0.000 1.074 74 A CA -0.995 51.083 52.037 0.069 0.000 0.760 74 A CB -0.820 18.204 19.000 0.039 0.000 1.005 74 A HN -0.024 nan 8.150 nan 0.000 0.506 75 P HA 0.054 nan 4.420 nan 0.000 0.263 75 P C 1.153 178.448 177.300 -0.009 0.000 1.345 75 P CA 0.498 63.592 63.100 -0.010 0.000 1.119 75 P CB 0.259 31.948 31.700 -0.018 0.000 1.363 76 T N 1.307 115.869 114.554 0.013 0.000 2.857 76 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 76 T C 0.653 175.369 174.700 0.028 0.000 1.048 76 T CA 0.408 62.524 62.100 0.026 0.000 1.139 76 T CB -0.178 68.719 68.868 0.048 0.000 0.874 76 T HN 0.416 nan 8.240 nan 0.000 0.455 77 R N 1.215 121.736 120.500 0.035 0.000 2.515 77 R HA 0.579 4.919 4.340 -0.000 0.000 0.291 77 R C -0.850 175.507 176.300 0.095 0.000 1.046 77 R CA -0.800 55.330 56.100 0.050 0.000 0.914 77 R CB 1.410 31.730 30.300 0.034 0.000 1.191 77 R HN 0.212 nan 8.270 nan 0.000 0.435 78 T N -0.270 114.352 114.554 0.113 0.000 2.922 78 T HA 0.708 5.058 4.350 -0.000 0.000 0.281 78 T C -0.034 174.847 174.700 0.302 0.000 1.005 78 T CA -0.346 61.861 62.100 0.179 0.000 0.982 78 T CB 1.054 69.959 68.868 0.060 0.000 1.158 78 T HN 0.831 nan 8.240 nan 0.000 0.566 79 Y N -2.035 118.260 120.300 -0.009 0.000 2.484 79 Y HA 0.703 5.253 4.550 -0.000 0.000 0.246 79 Y C -0.611 175.286 175.900 -0.006 0.000 1.814 79 Y CA -1.545 56.552 58.100 -0.006 0.000 1.030 79 Y CB 0.026 38.483 38.460 -0.004 0.000 3.633 79 Y HN 0.890 nan 8.280 nan 0.000 0.281 80 R N 0.000 120.369 120.500 -0.219 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.977 56.100 -0.205 0.000 0.921 80 R CB 0.000 30.090 30.300 -0.350 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535