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 2i2p_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 0.000 176.281 176.300 -0.032 0.000 0.893 2 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 2 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 3 S N 1.490 117.170 115.700 -0.033 0.000 2.611 3 S HA 0.244 4.714 4.470 0.000 0.000 0.317 3 S C 0.138 174.736 174.600 -0.004 0.000 1.208 3 S CA -0.116 58.070 58.200 -0.022 0.000 1.217 3 S CB -0.185 63.001 63.200 -0.025 0.000 1.085 3 S HN 0.318 nan 8.310 nan 0.000 0.529 4 L N 4.507 125.731 121.223 0.001 0.000 3.425 4 L HA 0.278 4.618 4.340 0.000 0.000 0.330 4 L C 0.543 177.419 176.870 0.010 0.000 1.317 4 L CA -0.505 54.345 54.840 0.017 0.000 0.940 4 L CB 0.098 42.182 42.059 0.042 0.000 1.378 4 L HN 0.602 nan 8.230 nan 0.000 0.611 5 K N -0.194 120.207 120.400 0.001 0.000 1.736 5 K HA -0.272 4.048 4.320 0.000 0.000 0.128 5 K C 0.029 176.629 176.600 0.001 0.000 0.962 5 K CA 1.586 57.872 56.287 -0.001 0.000 0.319 5 K CB -0.872 31.629 32.500 0.001 0.000 0.678 5 K HN -0.094 nan 8.250 nan 0.000 0.853 6 K N 1.827 122.230 120.400 0.005 0.000 2.414 6 K HA 0.483 4.803 4.320 0.000 0.000 0.251 6 K C -0.161 176.445 176.600 0.011 0.000 1.037 6 K CA 0.483 56.773 56.287 0.005 0.000 0.980 6 K CB 0.808 33.311 32.500 0.005 0.000 1.280 6 K HN 0.849 nan 8.250 nan 0.000 0.451 7 G N 4.213 113.018 108.800 0.008 0.000 2.859 7 G HA2 -0.114 3.846 3.960 0.000 0.000 0.251 7 G HA3 -0.114 3.846 3.960 0.000 0.000 0.251 7 G C -2.562 172.357 174.900 0.032 0.000 0.978 7 G CA -1.157 43.953 45.100 0.017 0.000 1.270 7 G HN 0.290 nan 8.290 nan 0.000 0.601 8 P HA 0.376 nan 4.420 nan 0.000 0.269 8 P C 0.164 177.517 177.300 0.089 0.000 1.211 8 P CA -0.181 62.936 63.100 0.030 0.000 0.781 8 P CB 0.367 32.037 31.700 -0.050 0.000 0.877 9 F N 3.322 123.270 119.950 -0.003 0.000 2.377 9 F HA 0.657 5.184 4.527 0.000 0.000 0.328 9 F C -0.338 175.504 175.800 0.071 0.000 1.094 9 F CA -0.656 57.361 58.000 0.028 0.000 1.093 9 F CB 0.644 39.655 39.000 0.019 0.000 1.214 9 F HN 0.274 nan 8.300 nan 0.000 0.518 10 I N 2.064 121.938 120.570 -1.161 0.000 2.984 10 I HA 0.417 4.587 4.170 0.000 0.000 0.303 10 I C -2.207 173.351 176.117 -0.932 0.000 1.381 10 I CA -0.584 60.196 61.300 -0.868 0.000 0.988 10 I CB 2.378 40.409 38.000 0.052 0.000 1.307 10 I HN 0.558 nan 8.210 nan 0.000 0.460 11 D N 5.379 125.450 120.400 -0.548 0.000 2.373 11 D HA 0.329 4.969 4.640 0.000 0.000 0.227 11 D C 1.082 177.245 176.300 -0.228 0.000 1.091 11 D CA -0.297 53.490 54.000 -0.355 0.000 0.840 11 D CB 1.776 42.427 40.800 -0.250 0.000 1.060 11 D HN 0.724 nan 8.370 nan 0.000 0.502 12 L N 3.171 124.292 121.223 -0.170 0.000 2.089 12 L HA -0.312 4.028 4.340 0.000 0.000 0.213 12 L C 1.636 178.532 176.870 0.043 0.000 1.079 12 L CA 1.816 56.624 54.840 -0.054 0.000 0.758 12 L CB -0.215 41.854 42.059 0.016 0.000 0.891 12 L HN 0.634 nan 8.230 nan 0.000 0.433 13 H N -0.483 118.570 119.070 -0.028 0.000 2.362 13 H HA -0.273 4.283 4.556 0.000 0.000 0.294 13 H C 2.154 177.468 175.328 -0.024 0.000 1.113 13 H CA 1.748 57.787 56.048 -0.014 0.000 1.253 13 H CB -0.325 29.443 29.762 0.009 0.000 1.363 13 H HN 0.551 nan 8.280 nan 0.000 0.494 14 L N -0.879 120.390 121.223 0.075 0.000 2.102 14 L HA 0.031 4.371 4.340 0.000 0.000 0.202 14 L C 2.291 179.106 176.870 -0.092 0.000 1.076 14 L CA 1.073 55.911 54.840 -0.002 0.000 0.761 14 L CB -0.877 41.163 42.059 -0.032 0.000 0.921 14 L HN 0.038 nan 8.230 nan 0.000 0.444 15 L N -0.011 121.110 121.223 -0.170 0.000 2.081 15 L HA -0.148 4.192 4.340 0.000 0.000 0.212 15 L C 2.063 178.863 176.870 -0.116 0.000 1.080 15 L CA 1.636 56.340 54.840 -0.227 0.000 0.754 15 L CB -0.516 41.398 42.059 -0.242 0.000 0.893 15 L HN 0.281 nan 8.230 nan 0.000 0.433 16 K N -0.630 119.737 120.400 -0.056 0.000 2.505 16 K HA -0.034 4.286 4.320 0.000 0.000 0.192 16 K C 1.474 178.061 176.600 -0.022 0.000 1.025 16 K CA 0.409 56.679 56.287 -0.029 0.000 1.086 16 K CB 0.203 32.701 32.500 -0.004 0.000 0.840 16 K HN 0.397 nan 8.250 nan 0.000 0.514 17 K N 0.006 120.389 120.400 -0.028 0.000 2.443 17 K HA 0.037 4.357 4.320 0.000 0.000 0.200 17 K C 1.692 178.275 176.600 -0.027 0.000 1.278 17 K CA 0.217 56.495 56.287 -0.015 0.000 0.925 17 K CB 0.279 32.784 32.500 0.008 0.000 1.225 17 K HN -0.097 nan 8.250 nan 0.000 0.514 18 V N 3.172 123.054 119.914 -0.052 0.000 2.251 18 V HA -0.216 3.904 4.120 0.000 0.000 0.230 18 V C 1.948 178.013 176.094 -0.048 0.000 1.032 18 V CA 2.356 64.622 62.300 -0.056 0.000 0.997 18 V CB -0.439 31.322 31.823 -0.103 0.000 0.643 18 V HN 0.533 nan 8.190 nan 0.000 0.462 19 E N 0.348 120.509 120.200 -0.066 0.000 2.219 19 E HA -0.324 4.026 4.350 0.000 0.000 0.198 19 E C 2.128 178.710 176.600 -0.031 0.000 0.998 19 E CA 1.627 58.001 56.400 -0.044 0.000 0.818 19 E CB -0.645 29.025 29.700 -0.050 0.000 0.741 19 E HN 0.659 nan 8.360 nan 0.000 0.477 20 K N 1.451 121.831 120.400 -0.034 0.000 2.209 20 K HA -0.087 4.233 4.320 0.000 0.000 0.204 20 K C 1.584 178.174 176.600 -0.018 0.000 1.048 20 K CA 1.364 57.637 56.287 -0.023 0.000 0.940 20 K CB 0.004 32.491 32.500 -0.022 0.000 0.729 20 K HN 0.203 nan 8.250 nan 0.000 0.451 21 A N 0.003 122.812 122.820 -0.018 0.000 2.382 21 A HA 0.152 4.472 4.320 0.000 0.000 0.228 21 A C 1.880 179.456 177.584 -0.013 0.000 1.217 21 A CA -0.097 51.932 52.037 -0.014 0.000 0.923 21 A CB 0.357 19.351 19.000 -0.011 0.000 0.979 21 A HN 0.068 nan 8.150 nan 0.000 0.515 22 V N 0.066 119.971 119.914 -0.015 0.000 2.379 22 V HA -0.206 3.914 4.120 0.000 0.000 0.245 22 V C 2.422 178.509 176.094 -0.012 0.000 1.044 22 V CA 2.263 64.555 62.300 -0.013 0.000 1.036 22 V CB -0.517 31.298 31.823 -0.013 0.000 0.664 22 V HN 0.709 nan 8.190 nan 0.000 0.453 23 E N 0.990 121.183 120.200 -0.011 0.000 2.065 23 E HA -0.205 4.145 4.350 0.000 0.000 0.201 23 E C 1.205 177.799 176.600 -0.010 0.000 1.016 23 E CA 1.601 57.995 56.400 -0.009 0.000 0.818 23 E CB -0.204 29.490 29.700 -0.009 0.000 0.749 23 E HN 0.510 nan 8.360 nan 0.000 0.453 24 S N 0.762 116.456 115.700 -0.010 0.000 3.036 24 S HA 0.388 4.858 4.470 0.000 0.000 0.301 24 S C 0.500 175.093 174.600 -0.011 0.000 1.205 24 S CA -0.082 58.112 58.200 -0.010 0.000 0.999 24 S CB -0.067 63.128 63.200 -0.009 0.000 1.337 24 S HN 0.641 nan 8.310 nan 0.000 0.515 25 G N 3.588 112.381 108.800 -0.012 0.000 2.684 25 G HA2 -0.297 3.663 3.960 0.000 0.000 0.342 25 G HA3 -0.297 3.663 3.960 0.000 0.000 0.342 25 G C -0.087 174.804 174.900 -0.016 0.000 1.316 25 G CA 1.062 46.153 45.100 -0.015 0.000 0.994 25 G HN 0.607 nan 8.290 nan 0.000 0.541 26 D N -1.714 118.677 120.400 -0.016 0.000 2.752 26 D HA 0.656 5.296 4.640 0.000 0.000 0.313 26 D C 0.456 176.749 176.300 -0.012 0.000 1.225 26 D CA 0.140 54.131 54.000 -0.015 0.000 0.976 26 D CB 1.619 42.407 40.800 -0.021 0.000 1.443 26 D HN 0.692 nan 8.370 nan 0.000 0.515 27 K N -0.707 119.688 120.400 -0.009 0.000 1.679 27 K HA 0.440 4.760 4.320 0.000 0.000 0.300 27 K C -0.886 175.711 176.600 -0.004 0.000 0.874 27 K CA -0.514 55.769 56.287 -0.007 0.000 0.404 27 K CB -0.131 32.365 32.500 -0.008 0.000 3.194 27 K HN 0.074 nan 8.250 nan 0.000 1.138 28 K N 2.062 122.458 120.400 -0.006 0.000 2.087 28 K HA 0.454 4.774 4.320 0.000 0.000 0.255 28 K C -2.369 174.228 176.600 -0.005 0.000 0.988 28 K CA -2.316 53.968 56.287 -0.006 0.000 0.915 28 K CB 0.076 32.569 32.500 -0.012 0.000 1.043 28 K HN 0.459 nan 8.250 nan 0.000 0.457 29 P HA -0.011 nan 4.420 nan 0.000 0.264 29 P C -0.451 176.830 177.300 -0.032 0.000 1.183 29 P CA -0.131 62.966 63.100 -0.004 0.000 0.763 29 P CB 0.396 32.089 31.700 -0.012 0.000 0.807 30 L N 4.036 125.247 121.223 -0.020 0.000 2.283 30 L HA 0.276 4.616 4.340 0.000 0.000 0.287 30 L C 1.404 178.231 176.870 -0.072 0.000 1.073 30 L CA -0.047 54.774 54.840 -0.031 0.000 0.822 30 L CB -0.448 41.610 42.059 -0.003 0.000 1.186 30 L HN 0.469 nan 8.230 nan 0.000 0.436 31 R N 2.598 123.010 120.500 -0.147 0.000 2.357 31 R HA 0.137 4.477 4.340 0.000 0.000 0.330 31 R C 0.185 176.393 176.300 -0.153 0.000 1.102 31 R CA -0.019 55.867 56.100 -0.356 0.000 0.974 31 R CB 0.255 30.207 30.300 -0.581 0.000 1.002 31 R HN 0.679 nan 8.270 nan 0.000 0.463 32 T N 3.118 117.669 114.554 -0.005 0.000 3.092 32 T HA 0.077 4.427 4.350 0.000 0.000 0.374 32 T C 0.641 175.524 174.700 0.305 0.000 1.190 32 T CA -0.120 62.078 62.100 0.162 0.000 1.021 32 T CB 0.453 69.404 68.868 0.138 0.000 1.556 32 T HN 0.740 nan 8.240 nan 0.000 0.540 33 W N -0.629 120.793 121.300 0.204 0.000 0.604 33 W HA 0.018 4.678 4.660 0.000 0.000 0.134 33 W C 0.155 176.756 176.519 0.137 0.000 0.592 33 W CA 0.270 57.720 57.345 0.175 0.000 0.268 33 W CB -0.909 28.630 29.460 0.132 0.000 0.618 33 W HN 0.614 nan 8.180 nan 0.000 0.335 34 S N 1.772 117.679 115.700 0.345 0.000 3.483 34 S HA 0.364 4.834 4.470 0.000 0.000 0.274 34 S C 0.799 175.524 174.600 0.208 0.000 1.289 34 S CA -0.262 58.087 58.200 0.249 0.000 0.938 34 S CB 0.372 63.682 63.200 0.182 0.000 1.453 34 S HN 0.175 nan 8.310 nan 0.000 0.494 35 R N 1.687 122.309 120.500 0.203 0.000 2.237 35 R HA -0.047 4.293 4.340 0.000 0.000 0.219 35 R C 2.062 178.463 176.300 0.168 0.000 1.080 35 R CA 1.157 57.354 56.100 0.162 0.000 0.995 35 R CB -0.234 30.148 30.300 0.136 0.000 0.875 35 R HN 0.770 nan 8.270 nan 0.000 0.462 36 R N 0.846 121.468 120.500 0.203 0.000 2.335 36 R HA 0.073 4.413 4.340 0.000 0.000 0.223 36 R C -0.157 176.344 176.300 0.334 0.000 0.940 36 R CA 0.177 56.424 56.100 0.246 0.000 1.086 36 R CB 0.267 30.721 30.300 0.256 0.000 1.073 36 R HN -0.055 nan 8.270 nan 0.000 0.504 37 S N 0.028 115.859 115.700 0.218 0.000 2.489 37 S HA 0.267 4.737 4.470 0.000 0.000 0.291 37 S C -0.158 174.524 174.600 0.137 0.000 1.151 37 S CA -0.734 57.538 58.200 0.121 0.000 1.082 37 S CB 1.864 65.103 63.200 0.065 0.000 1.019 37 S HN 0.102 nan 8.310 nan 0.000 0.492 38 T N 4.931 119.540 114.554 0.092 0.000 2.799 38 T HA 0.214 4.564 4.350 0.000 0.000 0.296 38 T C 0.824 175.569 174.700 0.075 0.000 0.947 38 T CA -0.370 61.757 62.100 0.045 0.000 1.141 38 T CB -0.514 68.313 68.868 -0.069 0.000 0.891 38 T HN 0.700 nan 8.240 nan 0.000 0.533 39 I N 0.767 121.407 120.570 0.117 0.000 2.826 39 I HA 0.180 4.350 4.170 0.000 0.000 0.295 39 I C -0.458 175.727 176.117 0.114 0.000 1.213 39 I CA -0.073 61.331 61.300 0.173 0.000 1.436 39 I CB -0.035 38.054 38.000 0.149 0.000 1.348 39 I HN 0.294 nan 8.210 nan 0.000 0.570 40 F N 7.696 127.663 119.950 0.028 0.000 2.404 40 F HA 0.389 4.916 4.527 0.000 0.000 0.345 40 F C -1.117 174.699 175.800 0.027 0.000 1.110 40 F CA -2.138 55.873 58.000 0.020 0.000 1.130 40 F CB 0.856 39.860 39.000 0.006 0.000 1.129 40 F HN 0.458 nan 8.300 nan 0.000 0.500 41 P HA -0.086 nan 4.420 nan 0.000 0.239 41 P C 0.202 177.565 177.300 0.105 0.000 1.184 41 P CA 0.939 64.093 63.100 0.090 0.000 0.760 41 P CB 0.106 31.831 31.700 0.042 0.000 0.884 42 N N 0.041 118.837 118.700 0.159 0.000 2.415 42 N HA 0.030 4.770 4.740 0.000 0.000 0.174 42 N C 1.321 176.882 175.510 0.085 0.000 1.048 42 N CA 0.368 53.486 53.050 0.114 0.000 0.895 42 N CB -0.711 37.853 38.487 0.128 0.000 1.036 42 N HN 0.199 nan 8.380 nan 0.000 0.449 43 M N 1.200 120.869 119.600 0.114 0.000 2.654 43 M HA 0.190 4.670 4.480 0.000 0.000 0.217 43 M C 0.181 176.528 176.300 0.078 0.000 1.183 43 M CA -0.462 54.886 55.300 0.079 0.000 0.991 43 M CB -0.464 32.191 32.600 0.093 0.000 1.749 43 M HN -0.006 nan 8.290 nan 0.000 0.475 44 I N 2.249 122.857 120.570 0.065 0.000 2.996 44 I HA -0.078 4.092 4.170 0.000 0.000 0.310 44 I C 1.445 177.570 176.117 0.013 0.000 1.225 44 I CA 0.932 62.258 61.300 0.044 0.000 1.442 44 I CB 0.052 38.065 38.000 0.021 0.000 1.334 44 I HN 0.687 nan 8.210 nan 0.000 0.550 45 G N 6.681 115.496 108.800 0.025 0.000 2.420 45 G HA2 -0.254 3.706 3.960 0.000 0.000 0.305 45 G HA3 -0.254 3.706 3.960 0.000 0.000 0.305 45 G C 0.424 175.239 174.900 -0.141 0.000 0.971 45 G CA 0.326 45.358 45.100 -0.113 0.000 0.843 45 G HN 0.597 nan 8.290 nan 0.000 0.512 46 L N 0.505 121.778 121.223 0.083 0.000 2.426 46 L HA 0.235 4.575 4.340 0.000 0.000 0.271 46 L C 1.037 178.055 176.870 0.247 0.000 1.169 46 L CA 0.738 55.629 54.840 0.085 0.000 0.836 46 L CB 0.479 42.583 42.059 0.075 0.000 1.112 46 L HN 0.112 nan 8.230 nan 0.000 0.465 47 T N 6.486 121.140 114.554 0.167 0.000 3.182 47 T HA 0.310 4.660 4.350 0.000 0.000 0.274 47 T C 0.599 175.382 174.700 0.138 0.000 0.997 47 T CA 0.007 62.260 62.100 0.255 0.000 1.082 47 T CB -0.666 68.276 68.868 0.122 0.000 1.005 47 T HN 0.506 nan 8.240 nan 0.000 0.688 48 I N -0.845 119.795 120.570 0.117 0.000 3.869 48 I HA 1.017 5.187 4.170 0.000 0.000 0.260 48 I C -0.691 175.399 176.117 -0.046 0.000 1.160 48 I CA -1.905 59.406 61.300 0.018 0.000 1.248 48 I CB 1.635 39.648 38.000 0.022 0.000 1.393 48 I HN 0.307 nan 8.210 nan 0.000 0.473 49 A N 0.804 123.596 122.820 -0.045 0.000 2.534 49 A HA 0.561 4.881 4.320 0.000 0.000 0.300 49 A C -1.256 176.359 177.584 0.052 0.000 1.054 49 A CA -0.470 51.546 52.037 -0.035 0.000 0.858 49 A CB 0.578 19.562 19.000 -0.028 0.000 1.333 49 A HN 0.493 nan 8.150 nan 0.000 0.391 50 V N 2.927 122.847 119.914 0.010 0.000 2.498 50 V HA 0.292 4.412 4.120 0.000 0.000 0.279 50 V C 0.728 176.753 176.094 -0.115 0.000 1.048 50 V CA -0.355 61.952 62.300 0.013 0.000 0.967 50 V CB 0.899 32.727 31.823 0.009 0.000 0.988 50 V HN 0.958 nan 8.190 nan 0.000 0.473 51 H N 5.116 123.915 119.070 -0.451 0.000 2.897 51 H HA 0.158 4.714 4.556 0.000 0.000 0.347 51 H C 0.932 176.046 175.328 -0.357 0.000 1.068 51 H CA 0.147 55.648 56.048 -0.911 0.000 1.426 51 H CB 0.658 29.764 29.762 -1.093 0.000 1.410 51 H HN 0.715 nan 8.280 nan 0.000 0.597 52 N N 3.181 121.382 118.700 -0.833 0.000 2.235 52 N HA 0.150 4.890 4.740 0.000 0.000 0.231 52 N C 0.822 176.002 175.510 -0.550 0.000 1.177 52 N CA 0.467 53.225 53.050 -0.487 0.000 0.874 52 N CB 1.316 39.632 38.487 -0.286 0.000 1.097 52 N HN 0.840 nan 8.380 nan 0.000 0.518 53 G N 1.519 109.682 108.800 -1.061 0.000 2.175 53 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 53 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 53 G C 0.986 175.754 174.900 -0.220 0.000 0.982 53 G CA 0.438 45.294 45.100 -0.406 0.000 0.641 53 G HN 0.472 nan 8.290 nan 0.000 0.527 54 R N -1.852 118.404 120.500 -0.408 0.000 3.062 54 R HA 0.387 4.727 4.340 0.000 0.000 0.161 54 R C 0.901 177.241 176.300 0.067 0.000 0.778 54 R CA 0.344 56.421 56.100 -0.038 0.000 1.168 54 R CB 0.229 30.492 30.300 -0.062 0.000 1.618 54 R HN 0.323 nan 8.270 nan 0.000 0.566 55 Q N 0.165 119.893 119.800 -0.119 0.000 3.019 55 Q HA 0.319 4.659 4.340 0.000 0.000 0.337 55 Q C -1.465 174.461 176.000 -0.122 0.000 0.900 55 Q CA -0.680 55.157 55.803 0.057 0.000 0.800 55 Q CB 2.154 30.916 28.738 0.040 0.000 1.437 55 Q HN 0.171 nan 8.270 nan 0.000 0.505 56 H N -0.482 118.531 119.070 -0.095 0.000 2.538 56 H HA 0.450 5.006 4.556 0.000 0.000 0.353 56 H C -0.664 174.591 175.328 -0.121 0.000 1.109 56 H CA -0.556 55.412 56.048 -0.133 0.000 1.192 56 H CB 1.680 31.321 29.762 -0.201 0.000 1.555 56 H HN 0.264 nan 8.280 nan 0.000 0.518 57 V N 1.386 121.281 119.914 -0.032 0.000 2.350 57 V HA 0.436 4.556 4.120 0.000 0.000 0.276 57 V C -2.529 173.486 176.094 -0.131 0.000 1.028 57 V CA -2.406 59.850 62.300 -0.073 0.000 0.860 57 V CB 1.218 33.000 31.823 -0.068 0.000 0.990 57 V HN 0.618 nan 8.190 nan 0.000 0.453 58 P HA 0.241 nan 4.420 nan 0.000 0.268 58 P C -0.303 176.616 177.300 -0.635 0.000 1.282 58 P CA 0.272 63.185 63.100 -0.312 0.000 0.880 58 P CB 1.043 32.616 31.700 -0.212 0.000 0.971 59 V N 1.819 121.301 119.914 -0.721 0.000 2.914 59 V HA 0.726 4.846 4.120 0.000 0.000 0.314 59 V C -0.718 174.785 176.094 -0.986 0.000 1.084 59 V CA -1.078 60.623 62.300 -0.998 0.000 0.963 59 V CB 1.829 33.152 31.823 -0.833 0.000 1.025 59 V HN 0.127 nan 8.190 nan 0.000 0.432 60 F N 0.652 120.375 119.950 -0.380 0.000 2.561 60 F HA 0.834 5.361 4.527 0.000 0.000 0.321 60 F C 0.006 175.670 175.800 -0.227 0.000 1.065 60 F CA -1.258 56.606 58.000 -0.226 0.000 0.934 60 F CB 1.996 40.910 39.000 -0.145 0.000 1.215 60 F HN 0.376 nan 8.300 nan 0.000 0.471 61 V N 1.274 121.243 119.914 0.091 0.000 2.547 61 V HA 0.564 4.684 4.120 0.000 0.000 0.299 61 V C 0.008 176.151 176.094 0.081 0.000 1.040 61 V CA -0.465 61.878 62.300 0.072 0.000 0.913 61 V CB 1.998 33.871 31.823 0.083 0.000 0.992 61 V HN 0.944 nan 8.190 nan 0.000 0.449 62 T N 1.687 116.287 114.554 0.077 0.000 2.888 62 T HA 0.236 4.586 4.350 0.000 0.000 0.283 62 T C 0.125 174.853 174.700 0.047 0.000 1.013 62 T CA -0.528 61.607 62.100 0.059 0.000 0.938 62 T CB 0.432 69.337 68.868 0.061 0.000 1.298 62 T HN 0.654 nan 8.240 nan 0.000 0.580 63 D N 1.268 121.690 120.400 0.036 0.000 2.494 63 D HA 0.137 4.777 4.640 0.000 0.000 0.249 63 D C 0.873 177.192 176.300 0.031 0.000 1.223 63 D CA 0.147 54.166 54.000 0.031 0.000 0.865 63 D CB -0.151 40.663 40.800 0.023 0.000 0.974 63 D HN 0.571 nan 8.370 nan 0.000 0.491 64 E N -1.249 118.972 120.200 0.034 0.000 2.665 64 E HA 0.163 4.513 4.350 0.000 0.000 0.225 64 E C 0.184 176.801 176.600 0.028 0.000 0.922 64 E CA -0.030 56.387 56.400 0.029 0.000 1.242 64 E CB -0.029 29.683 29.700 0.020 0.000 1.197 64 E HN 0.065 nan 8.360 nan 0.000 0.581 65 M N 1.436 121.057 119.600 0.036 0.000 2.114 65 M HA 0.484 4.964 4.480 0.000 0.000 0.332 65 M C -0.376 175.984 176.300 0.099 0.000 1.014 65 M CA -0.562 54.764 55.300 0.043 0.000 0.956 65 M CB 2.137 34.751 32.600 0.023 0.000 1.551 65 M HN -0.069 nan 8.290 nan 0.000 0.427 66 V N 1.142 121.150 119.914 0.157 0.000 4.197 66 V HA 0.229 4.349 4.120 0.000 0.000 0.176 66 V C 1.827 177.974 176.094 0.087 0.000 1.208 66 V CA 0.765 63.119 62.300 0.090 0.000 1.306 66 V CB -0.733 31.117 31.823 0.046 0.000 1.585 66 V HN 0.970 nan 8.190 nan 0.000 0.552 67 G N -0.053 108.791 108.800 0.073 0.000 2.516 67 G HA2 -0.180 3.780 3.960 0.000 0.000 0.221 67 G HA3 -0.180 3.780 3.960 0.000 0.000 0.221 67 G C 0.483 175.365 174.900 -0.030 0.000 1.107 67 G CA 0.828 45.920 45.100 -0.013 0.000 0.747 67 G HN 0.607 nan 8.290 nan 0.000 0.567 68 H N -0.168 118.919 119.070 0.028 0.000 2.745 68 H HA 0.475 5.031 4.556 0.000 0.000 0.373 68 H C 0.247 175.615 175.328 0.066 0.000 1.226 68 H CA 0.379 56.458 56.048 0.052 0.000 1.435 68 H CB 0.674 30.478 29.762 0.070 0.000 1.461 68 H HN 0.164 nan 8.280 nan 0.000 0.616 69 K N 1.109 121.628 120.400 0.198 0.000 2.267 69 K HA 0.223 4.543 4.320 0.000 0.000 0.246 69 K C 0.392 177.099 176.600 0.179 0.000 0.954 69 K CA -0.770 55.615 56.287 0.164 0.000 0.824 69 K CB 1.773 34.356 32.500 0.138 0.000 1.167 69 K HN 0.212 nan 8.250 nan 0.000 0.431 70 L N 1.520 122.838 121.223 0.159 0.000 2.270 70 L HA -0.198 4.142 4.340 0.000 0.000 0.217 70 L C 2.115 179.070 176.870 0.142 0.000 1.107 70 L CA 1.979 56.905 54.840 0.142 0.000 0.772 70 L CB -0.805 41.323 42.059 0.115 0.000 0.902 70 L HN 1.053 nan 8.230 nan 0.000 0.439 71 G N -1.260 107.622 108.800 0.136 0.000 2.421 71 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 71 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 71 G C 1.517 176.487 174.900 0.116 0.000 1.171 71 G CA 0.396 45.564 45.100 0.112 0.000 0.775 71 G HN 0.313 nan 8.290 nan 0.000 0.543 72 E N 0.062 120.348 120.200 0.142 0.000 2.035 72 E HA -0.167 4.183 4.350 0.000 0.000 0.204 72 E C 1.344 178.008 176.600 0.107 0.000 1.025 72 E CA 0.757 57.237 56.400 0.133 0.000 0.835 72 E CB -0.412 29.420 29.700 0.221 0.000 0.764 72 E HN 0.333 nan 8.360 nan 0.000 0.457 73 F N 0.333 120.302 119.950 0.032 0.000 2.818 73 F HA 0.222 4.749 4.527 0.000 0.000 0.303 73 F C -0.152 175.636 175.800 -0.020 0.000 1.250 73 F CA 0.086 58.083 58.000 -0.005 0.000 1.409 73 F CB -0.340 38.646 39.000 -0.023 0.000 1.183 73 F HN -0.093 nan 8.300 nan 0.000 0.534 74 A N 1.912 124.836 122.820 0.173 0.000 2.500 74 A HA 0.477 4.797 4.320 0.000 0.000 0.288 74 A C -2.808 174.802 177.584 0.043 0.000 1.045 74 A CA -1.106 50.989 52.037 0.097 0.000 0.830 74 A CB 0.724 19.760 19.000 0.061 0.000 1.337 74 A HN 0.045 nan 8.150 nan 0.000 0.400 75 P HA 0.301 nan 4.420 nan 0.000 0.271 75 P C 0.369 177.663 177.300 -0.011 0.000 1.216 75 P CA 0.227 63.336 63.100 0.016 0.000 0.776 75 P CB 1.127 32.831 31.700 0.008 0.000 0.881 76 T N -0.869 113.689 114.554 0.006 0.000 3.144 76 T HA 0.313 4.664 4.350 0.000 0.000 0.290 76 T C 0.619 175.322 174.700 0.005 0.000 0.966 76 T CA -0.278 61.814 62.100 -0.013 0.000 0.907 76 T CB 0.529 69.396 68.868 -0.002 0.000 1.152 76 T HN 0.341 nan 8.240 nan 0.000 0.532 77 R N 0.877 121.397 120.500 0.033 0.000 3.315 77 R HA 0.780 5.120 4.340 0.000 0.000 0.239 77 R C -1.229 175.099 176.300 0.047 0.000 1.532 77 R CA -0.396 55.738 56.100 0.057 0.000 1.033 77 R CB 1.537 31.898 30.300 0.101 0.000 1.586 77 R HN 0.294 nan 8.270 nan 0.000 0.512 78 T N -0.566 114.043 114.554 0.092 0.000 2.957 78 T HA 0.516 4.866 4.350 0.000 0.000 0.336 78 T C -1.407 173.365 174.700 0.120 0.000 1.462 78 T CA -0.864 61.233 62.100 -0.005 0.000 1.073 78 T CB 1.204 70.048 68.868 -0.040 0.000 1.319 78 T HN 0.665 nan 8.240 nan 0.000 0.485 79 Y N -0.752 119.541 120.300 -0.012 0.000 2.895 79 Y HA 0.826 5.376 4.550 0.000 0.000 0.339 79 Y C -0.304 175.591 175.900 -0.010 0.000 1.363 79 Y CA -1.453 56.641 58.100 -0.010 0.000 1.085 79 Y CB 0.091 38.545 38.460 -0.011 0.000 1.500 79 Y HN 1.045 nan 8.280 nan 0.000 0.442 80 R N 0.000 120.639 120.500 0.232 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 56.171 56.100 0.118 0.000 0.921 80 R CB 0.000 30.370 30.300 0.117 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535