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 3ofb_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 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 S N 2.179 117.883 115.700 0.007 0.000 2.380 3 S HA 0.001 4.471 4.470 -0.000 0.000 0.213 3 S C 1.330 175.936 174.600 0.011 0.000 1.037 3 S CA 0.710 58.914 58.200 0.008 0.000 1.034 3 S CB -0.362 62.844 63.200 0.010 0.000 1.022 3 S HN 0.124 nan 8.310 nan 0.000 0.418 4 L N 2.227 123.461 121.223 0.018 0.000 2.638 4 L HA 0.309 4.649 4.340 -0.000 0.000 0.158 4 L C 1.217 178.099 176.870 0.019 0.000 1.081 4 L CA 0.593 55.442 54.840 0.015 0.000 1.434 4 L CB -0.238 41.837 42.059 0.027 0.000 2.076 4 L HN 0.555 nan 8.230 nan 0.000 0.470 5 K N -0.767 119.646 120.400 0.022 0.000 2.989 5 K HA 0.430 4.750 4.320 -0.000 0.000 0.260 5 K C -0.726 175.888 176.600 0.024 0.000 0.982 5 K CA -0.628 55.671 56.287 0.019 0.000 1.553 5 K CB -0.553 31.955 32.500 0.013 0.000 3.152 5 K HN -0.131 nan 8.250 nan 0.000 0.970 6 K N 0.700 121.112 120.400 0.020 0.000 2.379 6 K HA 0.460 4.780 4.320 -0.000 0.000 0.284 6 K C -0.154 176.454 176.600 0.014 0.000 1.044 6 K CA 1.030 57.328 56.287 0.018 0.000 0.974 6 K CB 0.237 32.745 32.500 0.013 0.000 0.962 6 K HN 0.795 nan 8.250 nan 0.000 0.474 7 G N 4.494 113.299 108.800 0.008 0.000 2.686 7 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.211 7 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.211 7 G C -2.251 172.628 174.900 -0.036 0.000 0.829 7 G CA -1.208 43.878 45.100 -0.022 0.000 0.993 7 G HN 0.397 nan 8.290 nan 0.000 0.330 8 P HA 0.143 nan 4.420 nan 0.000 0.257 8 P C 0.703 177.950 177.300 -0.089 0.000 1.162 8 P CA 0.003 63.055 63.100 -0.080 0.000 0.762 8 P CB 0.194 31.749 31.700 -0.242 0.000 0.753 9 F N 5.072 124.958 119.950 -0.106 0.000 2.628 9 F HA 0.137 4.664 4.527 0.000 0.000 0.362 9 F C 0.041 175.765 175.800 -0.126 0.000 1.148 9 F CA 0.488 58.431 58.000 -0.095 0.000 1.352 9 F CB 0.201 39.166 39.000 -0.058 0.000 1.081 9 F HN 0.182 nan 8.300 nan 0.000 0.605 10 I N 2.371 122.112 120.570 -1.382 0.000 3.102 10 I HA 0.394 4.564 4.170 -0.000 0.000 0.310 10 I C -1.296 174.034 176.117 -1.312 0.000 1.246 10 I CA -0.880 59.737 61.300 -1.138 0.000 0.979 10 I CB 1.896 39.552 38.000 -0.573 0.000 1.267 10 I HN 0.404 nan 8.210 nan 0.000 0.451 11 D N 1.211 121.155 120.400 -0.759 0.000 2.326 11 D HA 0.392 5.032 4.640 -0.000 0.000 0.248 11 D C 0.584 176.653 176.300 -0.385 0.000 1.001 11 D CA -0.708 52.996 54.000 -0.494 0.000 0.961 11 D CB 1.547 42.059 40.800 -0.479 0.000 1.183 11 D HN 0.431 nan 8.370 nan 0.000 0.502 12 L N 1.528 122.610 121.223 -0.235 0.000 2.162 12 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 12 L C 1.836 178.641 176.870 -0.109 0.000 1.086 12 L CA 1.482 56.245 54.840 -0.129 0.000 0.778 12 L CB -0.615 41.430 42.059 -0.023 0.000 0.928 12 L HN 0.610 nan 8.230 nan 0.000 0.446 13 H N 0.118 119.174 119.070 -0.023 0.000 2.495 13 H HA -0.083 4.473 4.556 -0.000 0.000 0.287 13 H C 1.994 177.316 175.328 -0.009 0.000 1.033 13 H CA 1.240 57.284 56.048 -0.007 0.000 1.307 13 H CB -0.474 29.296 29.762 0.012 0.000 1.401 13 H HN 0.446 nan 8.280 nan 0.000 0.555 14 L N -0.265 120.739 121.223 -0.364 0.000 2.240 14 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 14 L C 2.457 179.257 176.870 -0.116 0.000 1.106 14 L CA 0.907 55.633 54.840 -0.190 0.000 0.793 14 L CB -0.950 40.951 42.059 -0.263 0.000 0.927 14 L HN 0.193 nan 8.230 nan 0.000 0.446 15 L N -0.029 121.114 121.223 -0.133 0.000 2.131 15 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 15 L C 1.660 178.504 176.870 -0.043 0.000 1.092 15 L CA 1.373 56.159 54.840 -0.089 0.000 0.759 15 L CB -0.261 41.741 42.059 -0.094 0.000 0.903 15 L HN 0.291 nan 8.230 nan 0.000 0.435 16 K N -0.316 120.073 120.400 -0.018 0.000 2.596 16 K HA 0.083 4.403 4.320 -0.000 0.000 0.211 16 K C 0.504 177.118 176.600 0.023 0.000 1.046 16 K CA -0.166 56.127 56.287 0.010 0.000 1.202 16 K CB 0.301 32.820 32.500 0.031 0.000 0.925 16 K HN 0.185 nan 8.250 nan 0.000 0.486 17 K N -0.750 119.655 120.400 0.009 0.000 2.556 17 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 17 K C 1.522 178.123 176.600 0.002 0.000 1.423 17 K CA 0.198 56.497 56.287 0.020 0.000 1.010 17 K CB -0.002 32.520 32.500 0.038 0.000 1.409 17 K HN -0.014 nan 8.250 nan 0.000 0.538 18 V N 2.083 121.988 119.914 -0.015 0.000 2.992 18 V HA 0.010 4.130 4.120 -0.000 0.000 0.250 18 V C 0.836 176.920 176.094 -0.017 0.000 1.090 18 V CA 1.213 63.502 62.300 -0.019 0.000 1.101 18 V CB 0.160 31.964 31.823 -0.031 0.000 0.743 18 V HN 0.159 nan 8.190 nan 0.000 0.468 19 E N 0.191 120.380 120.200 -0.019 0.000 2.463 19 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 19 E C 1.558 178.154 176.600 -0.007 0.000 1.083 19 E CA 0.079 56.470 56.400 -0.015 0.000 0.872 19 E CB 0.199 29.887 29.700 -0.020 0.000 0.966 19 E HN 0.476 nan 8.360 nan 0.000 0.491 20 K N 0.408 120.806 120.400 -0.002 0.000 2.348 20 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 20 K C 1.361 177.963 176.600 0.004 0.000 1.052 20 K CA 0.475 56.764 56.287 0.004 0.000 1.004 20 K CB 0.442 32.949 32.500 0.011 0.000 0.873 20 K HN 0.008 nan 8.250 nan 0.000 0.523 21 A N 1.154 123.974 122.820 0.000 0.000 2.238 21 A HA 0.094 4.414 4.320 -0.000 0.000 0.208 21 A C 1.809 179.392 177.584 -0.001 0.000 1.177 21 A CA 0.292 52.329 52.037 0.000 0.000 0.804 21 A CB -0.130 18.868 19.000 -0.004 0.000 0.823 21 A HN 0.058 nan 8.150 nan 0.000 0.482 22 V N -0.134 119.779 119.914 -0.002 0.000 2.249 22 V HA -0.103 4.017 4.120 -0.000 0.000 0.239 22 V C 1.356 177.450 176.094 0.000 0.000 1.038 22 V CA 1.711 64.010 62.300 -0.002 0.000 1.005 22 V CB -0.567 31.254 31.823 -0.004 0.000 0.646 22 V HN 0.525 nan 8.190 nan 0.000 0.455 23 E N -0.501 119.699 120.200 0.001 0.000 2.411 23 E HA 0.260 4.610 4.350 -0.000 0.000 0.228 23 E C 0.846 177.448 176.600 0.004 0.000 1.169 23 E CA 0.233 56.634 56.400 0.002 0.000 1.421 23 E CB 0.783 30.484 29.700 0.001 0.000 1.333 23 E HN 0.388 nan 8.360 nan 0.000 0.434 24 S N -1.031 114.671 115.700 0.004 0.000 3.608 24 S HA 0.619 5.089 4.470 -0.000 0.000 0.234 24 S C 0.689 175.293 174.600 0.007 0.000 1.077 24 S CA 0.492 58.696 58.200 0.006 0.000 0.827 24 S CB 0.365 63.569 63.200 0.008 0.000 0.964 24 S HN 0.433 nan 8.310 nan 0.000 0.547 25 G N 1.336 110.140 108.800 0.007 0.000 2.316 25 G HA2 0.060 4.020 3.960 -0.000 0.000 0.349 25 G HA3 0.060 4.020 3.960 -0.000 0.000 0.349 25 G C -1.623 173.282 174.900 0.009 0.000 1.274 25 G CA -0.200 44.905 45.100 0.007 0.000 1.018 25 G HN 0.406 nan 8.290 nan 0.000 0.486 26 D N 0.610 121.016 120.400 0.011 0.000 2.400 26 D HA 0.459 5.099 4.640 -0.000 0.000 0.238 26 D C 0.542 176.850 176.300 0.014 0.000 1.157 26 D CA 0.677 54.685 54.000 0.013 0.000 0.889 26 D CB 0.711 41.520 40.800 0.016 0.000 1.199 26 D HN 0.498 nan 8.370 nan 0.000 0.436 27 K N 1.195 121.605 120.400 0.016 0.000 1.857 27 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 27 K C -0.596 176.015 176.600 0.018 0.000 0.924 27 K CA -0.812 55.485 56.287 0.016 0.000 0.788 27 K CB 0.956 33.466 32.500 0.016 0.000 1.861 27 K HN 0.150 nan 8.250 nan 0.000 0.658 28 K N 0.958 121.370 120.400 0.019 0.000 2.480 28 K HA 0.416 4.736 4.320 -0.000 0.000 0.258 28 K C -2.834 173.778 176.600 0.019 0.000 0.990 28 K CA -2.357 53.941 56.287 0.019 0.000 0.857 28 K CB 1.169 33.680 32.500 0.017 0.000 1.384 28 K HN 0.247 nan 8.250 nan 0.000 0.446 29 P HA -0.083 nan 4.420 nan 0.000 0.252 29 P C -0.662 176.647 177.300 0.015 0.000 1.147 29 P CA 0.184 63.295 63.100 0.018 0.000 0.779 29 P CB 0.013 31.724 31.700 0.017 0.000 0.733 30 L N 5.037 126.270 121.223 0.017 0.000 2.334 30 L HA 0.171 4.511 4.340 -0.000 0.000 0.286 30 L C 1.245 178.127 176.870 0.020 0.000 1.108 30 L CA 0.084 54.939 54.840 0.025 0.000 0.875 30 L CB -0.248 41.830 42.059 0.032 0.000 1.246 30 L HN 0.307 nan 8.230 nan 0.000 0.439 31 R N 0.654 121.151 120.500 -0.004 0.000 2.502 31 R HA 0.302 4.642 4.340 -0.000 0.000 0.292 31 R C 0.002 176.255 176.300 -0.079 0.000 0.998 31 R CA -0.013 56.053 56.100 -0.056 0.000 1.056 31 R CB 0.041 30.146 30.300 -0.325 0.000 0.939 31 R HN 0.439 nan 8.270 nan 0.000 0.411 32 T N 3.543 118.066 114.554 -0.051 0.000 3.011 32 T HA 0.225 4.575 4.350 -0.000 0.000 0.303 32 T C 0.042 174.690 174.700 -0.086 0.000 0.997 32 T CA -0.804 61.307 62.100 0.018 0.000 1.007 32 T CB 0.533 69.447 68.868 0.076 0.000 1.017 32 T HN 0.769 nan 8.240 nan 0.000 0.443 33 W N 2.753 124.192 121.300 0.232 0.000 3.180 33 W HA 0.120 4.780 4.660 0.000 0.000 0.254 33 W C 0.849 177.386 176.519 0.030 0.000 1.318 33 W CA -0.511 56.889 57.345 0.090 0.000 1.608 33 W CB 0.108 29.608 29.460 0.066 0.000 1.124 33 W HN 0.549 nan 8.180 nan 0.000 0.694 34 S N 1.158 117.037 115.700 0.299 0.000 3.324 34 S HA 0.057 4.527 4.470 -0.000 0.000 0.229 34 S C 0.710 175.394 174.600 0.140 0.000 1.417 34 S CA -0.375 57.957 58.200 0.219 0.000 1.211 34 S CB -0.708 62.654 63.200 0.270 0.000 1.157 34 S HN 0.249 nan 8.310 nan 0.000 0.491 35 R N 1.509 122.069 120.500 0.101 0.000 4.154 35 R HA 0.331 4.671 4.340 -0.000 0.000 0.186 35 R C 0.677 177.033 176.300 0.094 0.000 1.750 35 R CA -0.131 56.011 56.100 0.071 0.000 1.431 35 R CB -0.403 29.924 30.300 0.044 0.000 1.383 35 R HN 0.239 nan 8.270 nan 0.000 0.788 36 R N 0.244 120.807 120.500 0.104 0.000 2.471 36 R HA 0.092 4.432 4.340 -0.000 0.000 0.326 36 R C -0.731 175.640 176.300 0.119 0.000 0.875 36 R CA -0.043 56.125 56.100 0.113 0.000 1.102 36 R CB 0.988 31.363 30.300 0.124 0.000 1.749 36 R HN 0.368 nan 8.270 nan 0.000 0.487 37 S N 0.190 115.946 115.700 0.093 0.000 2.489 37 S HA 0.266 4.736 4.470 -0.000 0.000 0.291 37 S C 0.086 174.723 174.600 0.061 0.000 1.151 37 S CA -0.217 58.018 58.200 0.059 0.000 1.082 37 S CB 1.602 64.805 63.200 0.005 0.000 1.019 37 S HN 0.251 nan 8.310 nan 0.000 0.492 38 T N 2.807 117.401 114.554 0.067 0.000 2.663 38 T HA 0.199 4.549 4.350 -0.000 0.000 0.325 38 T C 0.626 175.408 174.700 0.136 0.000 1.059 38 T CA -0.016 62.166 62.100 0.137 0.000 1.039 38 T CB -0.210 68.791 68.868 0.222 0.000 0.996 38 T HN 0.664 nan 8.240 nan 0.000 0.539 39 I N 0.414 121.095 120.570 0.184 0.000 2.997 39 I HA 0.417 4.587 4.170 -0.000 0.000 0.329 39 I C -0.559 175.631 176.117 0.122 0.000 1.367 39 I CA -1.002 60.352 61.300 0.089 0.000 0.902 39 I CB -0.307 37.672 38.000 -0.036 0.000 2.104 39 I HN 0.278 nan 8.210 nan 0.000 0.581 40 F N 3.409 123.333 119.950 -0.044 0.000 2.456 40 F HA 0.278 4.805 4.527 -0.000 0.000 0.306 40 F C -0.585 175.183 175.800 -0.055 0.000 1.278 40 F CA -1.181 56.795 58.000 -0.040 0.000 1.264 40 F CB -0.158 38.817 39.000 -0.041 0.000 1.253 40 F HN 0.115 nan 8.300 nan 0.000 0.554 41 P HA -0.255 nan 4.420 nan 0.000 0.216 41 P C 0.863 178.171 177.300 0.014 0.000 1.167 41 P CA 2.185 65.295 63.100 0.016 0.000 0.914 41 P CB -0.058 31.662 31.700 0.033 0.000 0.793 42 N N -0.008 118.716 118.700 0.041 0.000 2.184 42 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 42 N C 0.990 176.493 175.510 -0.012 0.000 1.011 42 N CA 1.196 54.251 53.050 0.009 0.000 0.867 42 N CB -1.033 37.459 38.487 0.007 0.000 0.993 42 N HN 0.361 nan 8.380 nan 0.000 0.433 43 M N 0.696 120.292 119.600 -0.006 0.000 3.266 43 M HA 0.362 4.842 4.480 -0.000 0.000 0.260 43 M C -0.527 175.715 176.300 -0.096 0.000 1.319 43 M CA 0.129 55.405 55.300 -0.040 0.000 1.412 43 M CB 0.867 33.458 32.600 -0.014 0.000 1.113 43 M HN 0.010 nan 8.290 nan 0.000 0.588 44 I N -0.177 120.318 120.570 -0.124 0.000 2.722 44 I HA 0.680 4.850 4.170 -0.000 0.000 0.295 44 I C 0.792 176.765 176.117 -0.241 0.000 1.161 44 I CA 0.162 61.338 61.300 -0.207 0.000 1.032 44 I CB 2.160 40.066 38.000 -0.158 0.000 1.244 44 I HN 0.725 nan 8.210 nan 0.000 0.421 45 G N 5.956 114.481 108.800 -0.457 0.000 2.435 45 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.245 45 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.245 45 G C 0.428 175.218 174.900 -0.184 0.000 1.073 45 G CA 0.740 45.592 45.100 -0.414 0.000 0.638 45 G HN 0.843 nan 8.290 nan 0.000 0.521 46 L N -0.833 120.309 121.223 -0.135 0.000 2.360 46 L HA 0.681 5.021 4.340 -0.000 0.000 0.161 46 L C 0.819 177.672 176.870 -0.029 0.000 0.874 46 L CA 0.582 55.394 54.840 -0.047 0.000 1.257 46 L CB -0.620 41.413 42.059 -0.043 0.000 1.645 46 L HN 0.569 nan 8.230 nan 0.000 0.442 47 T N -1.399 113.147 114.554 -0.013 0.000 2.949 47 T HA 0.678 5.028 4.350 -0.000 0.000 0.300 47 T C -0.537 174.159 174.700 -0.008 0.000 0.988 47 T CA -0.312 61.791 62.100 0.004 0.000 0.993 47 T CB 0.710 69.595 68.868 0.029 0.000 0.984 47 T HN 0.476 nan 8.240 nan 0.000 0.442 48 I N 2.676 123.235 120.570 -0.020 0.000 2.595 48 I HA 0.443 4.613 4.170 -0.000 0.000 0.275 48 I C 0.719 176.823 176.117 -0.022 0.000 1.092 48 I CA -1.184 60.104 61.300 -0.020 0.000 1.145 48 I CB 1.066 39.044 38.000 -0.036 0.000 1.276 48 I HN 0.881 nan 8.210 nan 0.000 0.497 49 A N 6.359 129.175 122.820 -0.007 0.000 2.535 49 A HA 0.357 4.677 4.320 -0.000 0.000 0.290 49 A C 0.386 177.894 177.584 -0.126 0.000 1.270 49 A CA -0.128 51.906 52.037 -0.005 0.000 0.937 49 A CB -0.509 18.522 19.000 0.051 0.000 1.096 49 A HN 0.568 nan 8.150 nan 0.000 0.534 50 V N 1.468 121.267 119.914 -0.190 0.000 2.617 50 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 50 V C 0.468 176.252 176.094 -0.517 0.000 1.048 50 V CA -0.963 61.137 62.300 -0.335 0.000 0.964 50 V CB 0.703 32.455 31.823 -0.118 0.000 1.004 50 V HN 0.821 nan 8.190 nan 0.000 0.466 51 H N 3.776 122.368 119.070 -0.797 0.000 2.998 51 H HA 0.171 4.727 4.556 -0.000 0.000 0.353 51 H C 0.872 176.097 175.328 -0.172 0.000 1.099 51 H CA 1.398 57.139 56.048 -0.512 0.000 1.393 51 H CB 0.467 30.091 29.762 -0.230 0.000 1.343 51 H HN 0.990 nan 8.280 nan 0.000 0.609 52 N N 2.335 120.654 118.700 -0.634 0.000 2.577 52 N HA 0.176 4.916 4.740 -0.000 0.000 0.285 52 N C 0.552 175.851 175.510 -0.352 0.000 1.658 52 N CA 0.029 52.880 53.050 -0.333 0.000 0.865 52 N CB 0.666 39.049 38.487 -0.173 0.000 1.419 52 N HN 0.872 nan 8.380 nan 0.000 0.495 53 G N 1.707 110.206 108.800 -0.502 0.000 2.245 53 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.264 53 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.264 53 G C 0.726 175.534 174.900 -0.153 0.000 0.985 53 G CA 1.166 46.172 45.100 -0.157 0.000 0.625 53 G HN 0.667 nan 8.290 nan 0.000 0.536 54 R N -2.225 118.062 120.500 -0.355 0.000 3.724 54 R HA 0.331 4.671 4.340 -0.000 0.000 0.097 54 R C 0.587 176.864 176.300 -0.038 0.000 0.873 54 R CA -0.065 55.987 56.100 -0.079 0.000 0.669 54 R CB -0.516 29.776 30.300 -0.014 0.000 0.724 54 R HN 0.256 nan 8.270 nan 0.000 0.357 55 Q N 1.314 121.105 119.800 -0.016 0.000 2.527 55 Q HA 0.237 4.577 4.340 -0.000 0.000 0.189 55 Q C -0.687 175.405 176.000 0.153 0.000 1.116 55 Q CA 0.264 56.107 55.803 0.068 0.000 1.169 55 Q CB 0.195 28.949 28.738 0.027 0.000 1.211 55 Q HN 0.329 nan 8.270 nan 0.000 0.649 56 H N -0.907 118.095 119.070 -0.114 0.000 2.489 56 H HA 0.435 4.991 4.556 -0.000 0.000 0.343 56 H C -0.996 174.281 175.328 -0.085 0.000 1.086 56 H CA -0.637 55.327 56.048 -0.139 0.000 1.198 56 H CB 1.242 30.869 29.762 -0.225 0.000 1.490 56 H HN 0.192 nan 8.280 nan 0.000 0.504 57 V N 2.045 121.951 119.914 -0.014 0.000 2.378 57 V HA 0.424 4.544 4.120 -0.000 0.000 0.288 57 V C -2.519 173.587 176.094 0.019 0.000 1.016 57 V CA -2.282 60.023 62.300 0.010 0.000 0.840 57 V CB 1.949 33.777 31.823 0.009 0.000 0.994 57 V HN 0.631 nan 8.190 nan 0.000 0.431 58 P HA 0.080 nan 4.420 nan 0.000 0.232 58 P C 0.435 177.779 177.300 0.074 0.000 1.738 58 P CA 0.138 63.262 63.100 0.041 0.000 0.948 58 P CB 0.027 31.754 31.700 0.045 0.000 1.943 59 V N -0.859 119.109 119.914 0.090 0.000 2.644 59 V HA 0.033 4.153 4.120 -0.000 0.000 0.305 59 V C 0.520 176.660 176.094 0.075 0.000 1.053 59 V CA -0.660 61.742 62.300 0.170 0.000 1.186 59 V CB -0.851 31.154 31.823 0.304 0.000 0.895 59 V HN 0.101 nan 8.190 nan 0.000 0.490 60 F N 5.487 125.433 119.950 -0.007 0.000 2.490 60 F HA 0.564 5.091 4.527 -0.000 0.000 0.336 60 F C 0.201 175.854 175.800 -0.244 0.000 1.178 60 F CA -0.031 57.921 58.000 -0.079 0.000 1.301 60 F CB 0.900 39.890 39.000 -0.017 0.000 1.175 60 F HN 0.492 nan 8.300 nan 0.000 0.593 61 V N 3.885 122.946 119.914 -1.422 0.000 2.656 61 V HA 0.541 4.661 4.120 -0.000 0.000 0.307 61 V C -0.300 175.096 176.094 -1.163 0.000 1.051 61 V CA -0.630 61.041 62.300 -1.048 0.000 0.893 61 V CB 1.743 33.190 31.823 -0.627 0.000 0.999 61 V HN 0.958 nan 8.190 nan 0.000 0.426 62 T N 0.954 115.182 114.554 -0.543 0.000 2.858 62 T HA 0.303 4.653 4.350 -0.000 0.000 0.285 62 T C 0.495 175.091 174.700 -0.174 0.000 1.052 62 T CA -0.342 61.617 62.100 -0.234 0.000 1.009 62 T CB 1.936 70.814 68.868 0.017 0.000 1.241 62 T HN 0.709 nan 8.240 nan 0.000 0.542 63 D N -0.112 120.232 120.400 -0.093 0.000 2.323 63 D HA -0.020 4.620 4.640 -0.000 0.000 0.209 63 D C 1.538 177.790 176.300 -0.082 0.000 0.973 63 D CA 0.739 54.686 54.000 -0.088 0.000 0.874 63 D CB 0.149 40.916 40.800 -0.055 0.000 0.930 63 D HN 0.598 nan 8.370 nan 0.000 0.521 64 E N -0.273 119.891 120.200 -0.060 0.000 2.265 64 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 64 E C 0.684 177.237 176.600 -0.078 0.000 0.996 64 E CA 0.558 56.930 56.400 -0.047 0.000 0.832 64 E CB -0.171 29.521 29.700 -0.014 0.000 0.756 64 E HN 0.483 nan 8.360 nan 0.000 0.491 65 M N -0.593 118.933 119.600 -0.124 0.000 2.243 65 M HA 0.429 4.909 4.480 -0.000 0.000 0.324 65 M C -0.148 176.115 176.300 -0.061 0.000 1.031 65 M CA -0.463 54.735 55.300 -0.171 0.000 0.949 65 M CB 2.123 34.538 32.600 -0.308 0.000 1.615 65 M HN -0.289 nan 8.290 nan 0.000 0.430 66 V N 2.561 122.530 119.914 0.093 0.000 3.654 66 V HA 0.306 4.426 4.120 -0.000 0.000 0.204 66 V C 1.584 177.642 176.094 -0.059 0.000 1.135 66 V CA 0.930 63.118 62.300 -0.186 0.000 1.368 66 V CB -0.351 31.194 31.823 -0.463 0.000 1.519 66 V HN 1.044 nan 8.190 nan 0.000 0.496 67 G N 0.411 109.154 108.800 -0.095 0.000 3.375 67 G HA2 0.058 4.018 3.960 -0.000 0.000 0.247 67 G HA3 0.058 4.018 3.960 -0.000 0.000 0.247 67 G C -0.197 174.647 174.900 -0.092 0.000 1.343 67 G CA -0.015 45.138 45.100 0.089 0.000 1.368 67 G HN 0.650 nan 8.290 nan 0.000 0.549 68 H N 1.070 120.191 119.070 0.085 0.000 2.581 68 H HA 0.319 4.875 4.556 -0.000 0.000 0.308 68 H C 0.433 175.811 175.328 0.084 0.000 1.040 68 H CA -0.821 55.279 56.048 0.086 0.000 1.231 68 H CB 1.064 30.877 29.762 0.086 0.000 1.396 68 H HN -0.067 nan 8.280 nan 0.000 0.467 69 K N 2.121 122.621 120.400 0.167 0.000 2.229 69 K HA -0.017 4.303 4.320 -0.000 0.000 0.250 69 K C 1.255 177.927 176.600 0.120 0.000 1.016 69 K CA -0.147 56.217 56.287 0.128 0.000 0.866 69 K CB 0.704 33.272 32.500 0.112 0.000 1.028 69 K HN 0.593 nan 8.250 nan 0.000 0.514 70 L N 0.503 121.778 121.223 0.087 0.000 2.217 70 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 70 L C 2.083 179.006 176.870 0.088 0.000 1.107 70 L CA 1.377 56.255 54.840 0.065 0.000 0.783 70 L CB -0.463 41.618 42.059 0.038 0.000 0.919 70 L HN 0.836 nan 8.230 nan 0.000 0.442 71 G N -1.144 107.714 108.800 0.097 0.000 2.650 71 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 71 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 71 G C 1.394 176.364 174.900 0.117 0.000 1.136 71 G CA -0.062 45.096 45.100 0.097 0.000 0.789 71 G HN 0.172 nan 8.290 nan 0.000 0.536 72 E N 0.565 120.859 120.200 0.157 0.000 1.998 72 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 72 E C 2.019 178.749 176.600 0.217 0.000 1.003 72 E CA 0.751 57.270 56.400 0.198 0.000 0.829 72 E CB -0.376 29.492 29.700 0.280 0.000 0.777 72 E HN 0.307 nan 8.360 nan 0.000 0.460 73 F N 1.228 121.199 119.950 0.035 0.000 2.202 73 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 73 F C 1.178 176.983 175.800 0.009 0.000 1.082 73 F CA 0.803 58.812 58.000 0.016 0.000 1.313 73 F CB -0.718 38.286 39.000 0.006 0.000 1.024 73 F HN -0.057 nan 8.300 nan 0.000 0.495 74 A N 1.239 124.160 122.820 0.168 0.000 2.561 74 A HA 0.135 4.455 4.320 -0.000 0.000 0.251 74 A C -2.184 175.415 177.584 0.026 0.000 1.062 74 A CA -0.958 51.121 52.037 0.069 0.000 0.761 74 A CB -0.827 18.198 19.000 0.042 0.000 0.986 74 A HN -0.017 nan 8.150 nan 0.000 0.510 75 P HA 0.055 nan 4.420 nan 0.000 0.263 75 P C 1.156 178.448 177.300 -0.013 0.000 1.345 75 P CA 0.510 63.603 63.100 -0.012 0.000 1.119 75 P CB 0.251 31.941 31.700 -0.018 0.000 1.363 76 T N 1.288 115.846 114.554 0.007 0.000 2.904 76 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 76 T C 0.645 175.356 174.700 0.018 0.000 1.059 76 T CA 0.393 62.503 62.100 0.017 0.000 1.137 76 T CB -0.177 68.714 68.868 0.039 0.000 0.879 76 T HN 0.417 nan 8.240 nan 0.000 0.467 77 R N 1.133 121.647 120.500 0.023 0.000 2.510 77 R HA 0.576 4.916 4.340 -0.000 0.000 0.287 77 R C -0.929 175.418 176.300 0.078 0.000 1.084 77 R CA -0.810 55.311 56.100 0.036 0.000 0.934 77 R CB 1.379 31.689 30.300 0.017 0.000 1.201 77 R HN 0.211 nan 8.270 nan 0.000 0.431 78 T N -0.291 114.326 114.554 0.106 0.000 2.919 78 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 78 T C -0.064 174.819 174.700 0.304 0.000 1.020 78 T CA -0.421 61.791 62.100 0.186 0.000 0.994 78 T CB 1.153 70.067 68.868 0.077 0.000 1.180 78 T HN 0.831 nan 8.240 nan 0.000 0.566 79 Y N -1.827 118.468 120.300 -0.009 0.000 2.660 79 Y HA 0.719 5.269 4.550 -0.000 0.000 0.244 79 Y C -0.590 175.306 175.900 -0.007 0.000 1.945 79 Y CA -1.588 56.508 58.100 -0.006 0.000 1.013 79 Y CB 0.104 38.562 38.460 -0.005 0.000 3.225 79 Y HN 0.892 nan 8.280 nan 0.000 0.316 80 R N 0.000 120.324 120.500 -0.293 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.945 56.100 -0.258 0.000 0.921 80 R CB 0.000 30.078 30.300 -0.370 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535