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 3oaq_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.606 176.600 0.011 0.000 0.988 3 K CA 0.000 56.293 56.287 0.011 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 I N 2.403 122.978 120.570 0.009 0.000 2.382 4 I HA 0.464 4.634 4.170 -0.000 0.000 0.285 4 I C -0.353 175.781 176.117 0.029 0.000 1.007 4 I CA 0.032 61.337 61.300 0.009 0.000 1.142 4 I CB 1.126 39.119 38.000 -0.013 0.000 1.289 4 I HN 0.699 nan 8.210 nan 0.000 0.453 5 R N 2.107 122.632 120.500 0.043 0.000 1.282 5 R HA -0.081 4.259 4.340 -0.000 0.000 0.415 5 R C -0.503 175.855 176.300 0.097 0.000 1.333 5 R CA 0.597 56.740 56.100 0.071 0.000 1.160 5 R CB -1.125 29.227 30.300 0.086 0.000 3.395 5 R HN 0.802 nan 8.270 nan 0.000 0.494 6 T N 1.000 115.605 114.554 0.085 0.000 2.743 6 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 6 T C -0.193 174.558 174.700 0.085 0.000 0.972 6 T CA -0.988 61.161 62.100 0.081 0.000 0.967 6 T CB 1.103 70.003 68.868 0.054 0.000 0.926 6 T HN 0.239 nan 8.240 nan 0.000 0.459 7 L N 3.708 124.992 121.223 0.101 0.000 2.313 7 L HA 0.469 4.809 4.340 -0.000 0.000 0.283 7 L C 0.692 177.572 176.870 0.017 0.000 1.013 7 L CA -0.247 54.620 54.840 0.046 0.000 0.816 7 L CB 1.781 43.846 42.059 0.009 0.000 1.236 7 L HN 0.682 nan 8.230 nan 0.000 0.419 8 Q N 1.860 121.658 119.800 -0.005 0.000 3.052 8 Q HA 0.695 5.035 4.340 -0.000 0.000 0.218 8 Q C 0.047 176.027 176.000 -0.033 0.000 1.162 8 Q CA 0.101 55.900 55.803 -0.007 0.000 0.379 8 Q CB 0.058 28.796 28.738 -0.000 0.000 5.651 8 Q HN 0.764 nan 8.270 nan 0.000 0.323 9 G N 0.660 109.441 108.800 -0.031 0.000 2.712 9 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 9 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 9 G C -0.184 174.695 174.900 -0.036 0.000 1.181 9 G CA 0.006 45.078 45.100 -0.047 0.000 0.762 9 G HN 0.509 nan 8.290 nan 0.000 0.641 10 R N 0.325 120.804 120.500 -0.035 0.000 2.743 10 R HA 0.767 5.107 4.340 -0.000 0.000 0.167 10 R C 0.987 177.270 176.300 -0.028 0.000 0.873 10 R CA 0.356 56.441 56.100 -0.025 0.000 1.366 10 R CB -0.282 30.005 30.300 -0.022 0.000 0.940 10 R HN 0.662 nan 8.270 nan 0.000 0.545 11 V N -2.205 117.695 119.914 -0.023 0.000 6.997 11 V HA 0.251 4.371 4.120 -0.000 0.000 0.226 11 V C 0.991 177.072 176.094 -0.022 0.000 1.640 11 V CA 0.107 62.395 62.300 -0.020 0.000 0.738 11 V CB 0.506 32.323 31.823 -0.010 0.000 1.794 11 V HN 0.716 nan 8.190 nan 0.000 0.334 12 V N -2.094 117.812 119.914 -0.014 0.000 4.084 12 V HA 0.306 4.425 4.120 -0.000 0.000 0.193 12 V C -0.461 175.630 176.094 -0.005 0.000 1.554 12 V CA 1.031 63.324 62.300 -0.011 0.000 0.840 12 V CB 0.545 32.365 31.823 -0.005 0.000 0.918 12 V HN 1.060 nan 8.190 nan 0.000 0.548 13 S N -0.348 115.350 115.700 -0.003 0.000 2.669 13 S HA 0.312 4.782 4.470 -0.000 0.000 0.304 13 S C -0.247 174.351 174.600 -0.003 0.000 1.021 13 S CA 0.472 58.670 58.200 -0.002 0.000 0.854 13 S CB 1.419 64.618 63.200 -0.001 0.000 1.048 13 S HN 0.726 nan 8.310 nan 0.000 0.452 14 D N 2.977 123.375 120.400 -0.005 0.000 2.087 14 D HA 0.011 4.651 4.640 -0.000 0.000 0.201 14 D C 0.714 177.009 176.300 -0.009 0.000 0.980 14 D CA 1.137 55.133 54.000 -0.006 0.000 0.849 14 D CB -0.065 40.732 40.800 -0.005 0.000 1.001 14 D HN 0.420 nan 8.370 nan 0.000 0.452 15 K N 0.729 121.124 120.400 -0.009 0.000 2.367 15 K HA -0.032 4.288 4.320 -0.000 0.000 0.275 15 K C -0.430 176.161 176.600 -0.015 0.000 1.125 15 K CA 0.680 56.960 56.287 -0.012 0.000 1.133 15 K CB -0.730 31.764 32.500 -0.010 0.000 0.875 15 K HN 0.411 nan 8.250 nan 0.000 0.467 16 M N 2.230 121.817 119.600 -0.022 0.000 5.718 16 M HA 0.050 4.530 4.480 -0.000 0.000 0.678 16 M C -0.478 175.798 176.300 -0.040 0.000 2.423 16 M CA -0.133 55.149 55.300 -0.030 0.000 0.270 16 M CB -1.020 31.563 32.600 -0.029 0.000 1.436 16 M HN 0.660 nan 8.290 nan 0.000 0.720 17 E N 3.874 124.053 120.200 -0.035 0.000 1.906 17 E HA -0.210 4.140 4.350 -0.000 0.000 0.168 17 E C -0.668 175.895 176.600 -0.061 0.000 1.352 17 E CA 1.613 57.989 56.400 -0.040 0.000 0.615 17 E CB -0.645 29.036 29.700 -0.032 0.000 1.036 17 E HN 0.587 nan 8.360 nan 0.000 0.294 18 K N -0.519 119.834 120.400 -0.077 0.000 3.241 18 K HA -0.167 4.153 4.320 -0.000 0.000 0.270 18 K C -0.195 176.328 176.600 -0.128 0.000 1.118 18 K CA 0.770 56.977 56.287 -0.133 0.000 0.792 18 K CB -1.930 30.462 32.500 -0.181 0.000 1.283 18 K HN 0.258 nan 8.250 nan 0.000 0.480 19 S N 0.353 116.003 115.700 -0.083 0.000 3.073 19 S HA 0.239 4.708 4.470 -0.000 0.000 0.252 19 S C -0.005 174.584 174.600 -0.018 0.000 0.953 19 S CA -0.598 57.559 58.200 -0.071 0.000 1.105 19 S CB 0.284 63.430 63.200 -0.089 0.000 1.070 19 S HN 0.316 nan 8.310 nan 0.000 0.574 20 I N 2.887 123.452 120.570 -0.008 0.000 2.683 20 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 20 I C 0.100 176.255 176.117 0.063 0.000 1.175 20 I CA 0.519 61.831 61.300 0.020 0.000 1.429 20 I CB 1.207 39.210 38.000 0.005 0.000 1.371 20 I HN 0.234 nan 8.210 nan 0.000 0.569 21 V N 7.444 127.394 119.914 0.060 0.000 2.715 21 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 21 V C -0.920 175.162 176.094 -0.020 0.000 1.054 21 V CA -0.467 61.861 62.300 0.048 0.000 0.928 21 V CB 2.162 34.038 31.823 0.088 0.000 1.007 21 V HN 0.369 nan 8.190 nan 0.000 0.437 22 V N 4.793 124.663 119.914 -0.074 0.000 2.604 22 V HA 0.816 4.936 4.120 -0.000 0.000 0.305 22 V C 0.555 176.577 176.094 -0.121 0.000 1.043 22 V CA -0.139 62.107 62.300 -0.089 0.000 0.888 22 V CB 1.551 33.314 31.823 -0.101 0.000 0.995 22 V HN 1.343 nan 8.190 nan 0.000 0.429 23 A N 5.924 128.687 122.820 -0.094 0.000 2.320 23 A HA 0.758 5.078 4.320 -0.000 0.000 0.287 23 A C -0.365 177.155 177.584 -0.107 0.000 1.181 23 A CA -0.229 51.747 52.037 -0.101 0.000 0.831 23 A CB 0.026 18.980 19.000 -0.076 0.000 1.102 23 A HN 0.775 nan 8.150 nan 0.000 0.513 24 I N 3.221 123.714 120.570 -0.127 0.000 2.428 24 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 24 I C -0.113 175.943 176.117 -0.102 0.000 1.040 24 I CA -0.349 60.880 61.300 -0.119 0.000 1.171 24 I CB 0.969 38.874 38.000 -0.158 0.000 1.312 24 I HN 0.637 nan 8.210 nan 0.000 0.470 25 E N 6.922 127.070 120.200 -0.087 0.000 2.349 25 E HA 0.507 4.857 4.350 -0.000 0.000 0.265 25 E C -0.368 176.187 176.600 -0.076 0.000 1.064 25 E CA -0.256 56.082 56.400 -0.103 0.000 0.886 25 E CB 1.771 31.405 29.700 -0.109 0.000 1.036 25 E HN 0.597 nan 8.360 nan 0.000 0.413 26 R N 0.674 121.108 120.500 -0.110 0.000 2.664 26 R HA 0.382 4.722 4.340 -0.000 0.000 0.260 26 R C -1.252 175.003 176.300 -0.074 0.000 1.062 26 R CA -0.736 55.352 56.100 -0.019 0.000 0.902 26 R CB 0.342 30.646 30.300 0.007 0.000 1.258 26 R HN 0.173 nan 8.270 nan 0.000 0.465 27 F N 1.249 121.230 119.950 0.052 0.000 2.397 27 F HA 0.620 5.147 4.527 -0.000 0.000 0.331 27 F C 0.482 176.379 175.800 0.161 0.000 1.090 27 F CA -0.299 57.767 58.000 0.109 0.000 1.065 27 F CB 2.195 41.267 39.000 0.119 0.000 1.184 27 F HN 0.419 nan 8.300 nan 0.000 0.499 28 V N 2.774 122.902 119.914 0.357 0.000 3.078 28 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 28 V C -1.179 174.985 176.094 0.117 0.000 1.138 28 V CA -1.045 61.409 62.300 0.257 0.000 1.007 28 V CB 1.997 33.870 31.823 0.084 0.000 1.045 28 V HN 0.726 nan 8.190 nan 0.000 0.432 29 K N 3.559 123.873 120.400 -0.143 0.000 2.297 29 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 29 K C -0.483 175.973 176.600 -0.240 0.000 1.053 29 K CA -0.366 55.516 56.287 -0.674 0.000 0.940 29 K CB 0.264 32.346 32.500 -0.696 0.000 1.019 29 K HN 1.033 nan 8.250 nan 0.000 0.475 30 H N 6.549 125.446 119.070 -0.289 0.000 3.046 30 H HA 0.063 4.619 4.556 -0.000 0.000 0.303 30 H C -1.905 173.326 175.328 -0.163 0.000 1.002 30 H CA -1.727 54.234 56.048 -0.144 0.000 1.460 30 H CB 1.150 30.880 29.762 -0.055 0.000 1.493 30 H HN 0.462 nan 8.280 nan 0.000 0.559 31 P HA -0.161 nan 4.420 nan 0.000 0.219 31 P C 0.658 177.917 177.300 -0.069 0.000 1.144 31 P CA 1.360 64.487 63.100 0.046 0.000 0.806 31 P CB 0.378 32.096 31.700 0.031 0.000 0.771 32 I N -4.373 116.069 120.570 -0.214 0.000 3.366 32 I HA 0.019 4.189 4.170 -0.000 0.000 0.267 32 I C 1.364 177.098 176.117 -0.639 0.000 1.149 32 I CA 0.685 61.645 61.300 -0.567 0.000 1.436 32 I CB -0.744 36.687 38.000 -0.950 0.000 1.379 32 I HN -0.194 nan 8.210 nan 0.000 0.460 33 Y N 1.224 121.250 120.300 -0.455 0.000 2.493 33 Y HA 0.430 4.980 4.550 -0.000 0.000 0.275 33 Y C 1.912 177.700 175.900 -0.187 0.000 1.183 33 Y CA 0.085 57.995 58.100 -0.317 0.000 1.258 33 Y CB -0.199 38.036 38.460 -0.375 0.000 1.108 33 Y HN 0.259 nan 8.280 nan 0.000 0.521 34 G N 1.022 109.769 108.800 -0.088 0.000 2.230 34 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.270 34 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.270 34 G C 0.624 175.406 174.900 -0.195 0.000 0.987 34 G CA 0.872 45.892 45.100 -0.134 0.000 0.664 34 G HN 0.450 nan 8.290 nan 0.000 0.539 35 K N -0.717 119.652 120.400 -0.051 0.000 2.120 35 K HA 0.529 4.849 4.320 -0.000 0.000 0.245 35 K C -0.622 175.904 176.600 -0.124 0.000 1.024 35 K CA -0.628 55.674 56.287 0.024 0.000 0.906 35 K CB 0.150 32.731 32.500 0.135 0.000 1.051 35 K HN -0.025 nan 8.250 nan 0.000 0.491 36 F N 2.955 123.005 119.950 0.167 0.000 2.325 36 F HA 0.311 4.837 4.527 -0.000 0.000 0.369 36 F C -0.389 175.601 175.800 0.316 0.000 1.095 36 F CA -0.847 57.287 58.000 0.223 0.000 1.082 36 F CB 0.612 39.717 39.000 0.174 0.000 1.289 36 F HN 0.247 nan 8.300 nan 0.000 0.462 37 I N 2.142 122.884 120.570 0.287 0.000 2.664 37 I HA 0.316 4.486 4.170 -0.000 0.000 0.308 37 I C 0.062 176.183 176.117 0.007 0.000 0.984 37 I CA -0.977 60.419 61.300 0.159 0.000 1.213 37 I CB 0.627 38.653 38.000 0.044 0.000 1.379 37 I HN 0.326 nan 8.210 nan 0.000 0.501 38 K N 2.790 123.070 120.400 -0.198 0.000 2.326 38 K HA 0.449 4.769 4.320 -0.000 0.000 0.275 38 K C -0.158 176.317 176.600 -0.208 0.000 1.018 38 K CA -0.451 55.592 56.287 -0.406 0.000 0.962 38 K CB 0.542 32.782 32.500 -0.433 0.000 0.953 38 K HN 0.307 nan 8.250 nan 0.000 0.475 39 R N 1.724 122.106 120.500 -0.196 0.000 2.855 39 R HA 0.125 4.465 4.340 -0.000 0.000 0.261 39 R C -1.218 175.010 176.300 -0.119 0.000 1.826 39 R CA -0.117 55.907 56.100 -0.126 0.000 1.435 39 R CB 0.525 30.772 30.300 -0.089 0.000 1.383 39 R HN 0.598 nan 8.270 nan 0.000 0.583 40 T N 1.318 115.800 114.554 -0.120 0.000 2.903 40 T HA 0.217 4.567 4.350 -0.000 0.000 0.314 40 T C 0.035 174.671 174.700 -0.107 0.000 1.078 40 T CA 0.362 62.394 62.100 -0.113 0.000 1.114 40 T CB 0.799 69.604 68.868 -0.105 0.000 0.987 40 T HN 0.368 nan 8.240 nan 0.000 0.548 41 T N 3.353 117.834 114.554 -0.121 0.000 2.879 41 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 41 T C -0.316 174.281 174.700 -0.172 0.000 0.993 41 T CA -0.817 61.199 62.100 -0.140 0.000 0.975 41 T CB 1.292 70.070 68.868 -0.150 0.000 0.981 41 T HN 0.372 nan 8.240 nan 0.000 0.439 42 K N 2.638 122.930 120.400 -0.180 0.000 2.164 42 K HA 0.754 5.074 4.320 -0.000 0.000 0.258 42 K C -0.958 175.463 176.600 -0.297 0.000 0.951 42 K CA -0.684 55.476 56.287 -0.211 0.000 0.844 42 K CB 1.404 33.801 32.500 -0.172 0.000 1.099 42 K HN 0.407 nan 8.250 nan 0.000 0.435 43 L N 2.850 123.878 121.223 -0.325 0.000 2.408 43 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 43 L C -0.694 176.021 176.870 -0.258 0.000 0.986 43 L CA -1.141 53.471 54.840 -0.380 0.000 0.820 43 L CB 1.654 43.379 42.059 -0.557 0.000 1.303 43 L HN 0.548 nan 8.230 nan 0.000 0.411 44 H N 2.779 121.827 119.070 -0.036 0.000 2.819 44 H HA 0.334 4.889 4.556 -0.000 0.000 0.303 44 H C -0.489 174.885 175.328 0.076 0.000 1.058 44 H CA -0.131 55.926 56.048 0.016 0.000 1.471 44 H CB 1.413 31.198 29.762 0.038 0.000 1.480 44 H HN 0.143 nan 8.280 nan 0.000 0.517 45 V N 3.698 123.722 119.914 0.183 0.000 2.604 45 V HA 0.045 4.165 4.120 -0.000 0.000 0.305 45 V C 0.169 176.369 176.094 0.178 0.000 1.043 45 V CA -0.894 61.528 62.300 0.204 0.000 0.888 45 V CB 1.819 33.724 31.823 0.135 0.000 0.995 45 V HN 0.827 nan 8.190 nan 0.000 0.429 46 H N 2.448 121.599 119.070 0.135 0.000 2.964 46 H HA 0.128 4.684 4.556 0.000 0.000 0.328 46 H C -0.255 175.112 175.328 0.066 0.000 1.030 46 H CA 0.555 56.655 56.048 0.087 0.000 1.445 46 H CB 0.660 30.466 29.762 0.073 0.000 1.449 46 H HN 0.766 nan 8.280 nan 0.000 0.581 47 D N 3.038 123.146 120.400 -0.487 0.000 2.892 47 D HA 0.069 4.709 4.640 -0.000 0.000 0.291 47 D C -0.196 175.991 176.300 -0.188 0.000 1.341 47 D CA -0.411 53.463 54.000 -0.211 0.000 0.844 47 D CB 0.327 41.023 40.800 -0.173 0.000 1.093 47 D HN 0.496 nan 8.370 nan 0.000 0.480 48 E N 2.191 122.363 120.200 -0.047 0.000 2.485 48 E HA -0.127 4.222 4.350 -0.000 0.000 0.266 48 E C 0.459 177.085 176.600 0.043 0.000 1.137 48 E CA 0.011 56.471 56.400 0.101 0.000 1.010 48 E CB 0.207 30.075 29.700 0.280 0.000 0.986 48 E HN 0.432 nan 8.360 nan 0.000 0.460 49 N N 3.406 122.132 118.700 0.044 0.000 2.805 49 N HA -0.358 4.382 4.740 -0.000 0.000 0.280 49 N C -0.797 174.718 175.510 0.008 0.000 0.982 49 N CA 0.514 53.578 53.050 0.023 0.000 0.846 49 N CB -1.308 37.196 38.487 0.029 0.000 0.932 49 N HN 0.641 nan 8.380 nan 0.000 0.583 50 N N -0.687 118.007 118.700 -0.010 0.000 2.805 50 N HA -0.266 4.474 4.740 -0.000 0.000 0.280 50 N C -0.034 175.474 175.510 -0.003 0.000 0.982 50 N CA 1.651 54.692 53.050 -0.015 0.000 0.846 50 N CB -0.615 37.863 38.487 -0.014 0.000 0.932 50 N HN 0.844 nan 8.380 nan 0.000 0.583 51 E N 0.005 120.206 120.200 0.003 0.000 2.318 51 E HA 0.376 4.726 4.350 -0.000 0.000 0.265 51 E C 1.077 177.682 176.600 0.008 0.000 1.069 51 E CA -0.067 56.340 56.400 0.011 0.000 0.893 51 E CB 1.226 30.939 29.700 0.023 0.000 1.076 51 E HN 0.772 nan 8.360 nan 0.000 0.414 52 C N -0.863 118.443 119.300 0.009 0.000 0.168 52 C HA 0.223 4.683 4.460 -0.000 0.000 0.017 52 C C 0.619 175.611 174.990 0.003 0.000 0.171 52 C CA -0.236 58.786 59.018 0.008 0.000 0.499 52 C CB -1.812 25.935 27.740 0.012 0.000 3.212 52 C HN 1.229 nan 8.230 nan 0.000 1.118 53 G N 1.027 109.828 108.800 0.002 0.000 2.766 53 G HA2 0.733 4.693 3.960 -0.000 0.000 0.288 53 G HA3 0.733 4.693 3.960 -0.000 0.000 0.288 53 G C -0.344 174.555 174.900 -0.001 0.000 1.408 53 G CA -0.644 44.455 45.100 -0.000 0.000 0.852 53 G HN 2.229 nan 8.290 nan 0.000 0.487 54 I N 0.621 121.189 120.570 -0.003 0.000 3.045 54 I HA 0.244 4.414 4.170 -0.000 0.000 0.306 54 I C 1.247 177.362 176.117 -0.004 0.000 1.232 54 I CA 2.101 63.399 61.300 -0.004 0.000 1.415 54 I CB -0.114 37.883 38.000 -0.004 0.000 1.364 54 I HN 1.556 nan 8.210 nan 0.000 0.538 55 G N 4.669 113.466 108.800 -0.006 0.000 2.157 55 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.239 55 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.239 55 G C -0.260 174.638 174.900 -0.003 0.000 0.982 55 G CA 0.112 45.208 45.100 -0.006 0.000 0.650 55 G HN 0.739 nan 8.290 nan 0.000 0.527 56 D N 0.704 121.102 120.400 -0.002 0.000 2.316 56 D HA 0.431 5.071 4.640 -0.000 0.000 0.245 56 D C 0.720 177.020 176.300 0.000 0.000 1.171 56 D CA -0.164 53.837 54.000 0.001 0.000 0.856 56 D CB 1.625 42.428 40.800 0.004 0.000 1.090 56 D HN 0.110 nan 8.370 nan 0.000 0.476 57 V N 3.832 123.746 119.914 0.001 0.000 2.341 57 V HA 0.038 4.158 4.120 -0.000 0.000 0.248 57 V C 0.720 176.818 176.094 0.005 0.000 1.107 57 V CA -0.230 62.070 62.300 0.001 0.000 1.069 57 V CB 0.514 32.338 31.823 0.002 0.000 1.177 57 V HN 0.252 nan 8.190 nan 0.000 0.492 58 V N 4.601 124.518 119.914 0.005 0.000 2.973 58 V HA 0.562 4.682 4.120 -0.000 0.000 0.314 58 V C 0.048 176.154 176.094 0.020 0.000 1.066 58 V CA -0.464 61.845 62.300 0.015 0.000 1.021 58 V CB 2.101 33.935 31.823 0.019 0.000 1.076 58 V HN 0.961 nan 8.190 nan 0.000 0.462 59 E N 3.306 123.527 120.200 0.035 0.000 2.212 59 E HA 0.651 5.001 4.350 -0.000 0.000 0.268 59 E C -1.481 175.166 176.600 0.078 0.000 0.902 59 E CA -0.627 55.802 56.400 0.048 0.000 0.779 59 E CB 1.744 31.472 29.700 0.046 0.000 1.172 59 E HN 0.656 nan 8.360 nan 0.000 0.409 60 I N 3.132 123.769 120.570 0.112 0.000 2.769 60 I HA 0.482 4.652 4.170 -0.000 0.000 0.298 60 I C -0.723 175.574 176.117 0.300 0.000 1.128 60 I CA -1.050 60.367 61.300 0.195 0.000 1.031 60 I CB 2.267 40.383 38.000 0.192 0.000 1.235 60 I HN 0.570 nan 8.210 nan 0.000 0.423 61 R N 2.446 123.128 120.500 0.304 0.000 2.807 61 R HA 0.604 4.944 4.340 -0.000 0.000 0.276 61 R C -0.939 175.345 176.300 -0.028 0.000 0.979 61 R CA -0.887 55.333 56.100 0.200 0.000 0.928 61 R CB 1.823 32.154 30.300 0.051 0.000 1.191 61 R HN 0.551 nan 8.270 nan 0.000 0.471 62 E N 1.446 121.251 120.200 -0.657 0.000 2.343 62 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 62 E C -0.673 175.574 176.600 -0.589 0.000 1.047 62 E CA -0.631 54.978 56.400 -1.318 0.000 0.874 62 E CB 0.944 29.661 29.700 -1.638 0.000 1.033 62 E HN 0.799 nan 8.360 nan 0.000 0.409 63 C N 2.274 121.277 119.300 -0.495 0.000 3.316 63 C HA 0.596 5.056 4.460 -0.000 0.000 0.360 63 C C -0.318 174.558 174.990 -0.191 0.000 1.560 63 C CA -1.287 57.579 59.018 -0.254 0.000 1.229 63 C CB 0.493 28.135 27.740 -0.164 0.000 1.823 63 C HN 0.957 nan 8.230 nan 0.000 0.440 64 R N 0.539 120.965 120.500 -0.124 0.000 2.697 64 R HA 0.250 4.590 4.340 -0.000 0.000 0.265 64 R C -2.752 173.512 176.300 -0.060 0.000 1.009 64 R CA -0.143 55.906 56.100 -0.084 0.000 1.099 64 R CB -1.195 29.065 30.300 -0.066 0.000 0.965 64 R HN 0.552 nan 8.270 nan 0.000 0.428 65 P HA 0.019 nan 4.420 nan 0.000 0.264 65 P C -0.044 177.267 177.300 0.018 0.000 1.193 65 P CA 0.270 63.373 63.100 0.004 0.000 0.763 65 P CB 0.340 32.045 31.700 0.008 0.000 0.810 66 L N 1.688 122.944 121.223 0.054 0.000 2.858 66 L HA 0.275 4.615 4.340 -0.000 0.000 0.251 66 L C 0.535 177.452 176.870 0.080 0.000 1.149 66 L CA 0.028 54.912 54.840 0.073 0.000 0.955 66 L CB 0.073 42.213 42.059 0.135 0.000 1.289 66 L HN 0.537 nan 8.230 nan 0.000 0.542 67 S N -1.517 114.222 115.700 0.065 0.000 2.718 67 S HA 0.057 4.527 4.470 -0.000 0.000 0.271 67 S C -0.969 173.663 174.600 0.052 0.000 0.999 67 S CA -1.035 57.194 58.200 0.049 0.000 0.899 67 S CB 0.860 64.084 63.200 0.041 0.000 1.148 67 S HN 0.079 nan 8.310 nan 0.000 0.463 68 K N 1.661 122.084 120.400 0.038 0.000 2.405 68 K HA 0.158 4.478 4.320 -0.000 0.000 0.273 68 K C -0.547 176.097 176.600 0.074 0.000 1.116 68 K CA 1.452 57.766 56.287 0.045 0.000 1.155 68 K CB -1.099 31.418 32.500 0.028 0.000 0.858 68 K HN 0.895 nan 8.250 nan 0.000 0.477 69 T N 3.210 117.825 114.554 0.101 0.000 2.553 69 T HA -0.196 4.154 4.350 -0.000 0.000 0.502 69 T C -0.490 174.340 174.700 0.218 0.000 0.809 69 T CA 1.347 63.546 62.100 0.165 0.000 2.657 69 T CB -0.841 68.147 68.868 0.200 0.000 1.692 69 T HN 0.822 nan 8.240 nan 0.000 0.515 70 K N 1.206 121.730 120.400 0.206 0.000 2.323 70 K HA 0.324 4.644 4.320 -0.000 0.000 0.360 70 K C -0.639 176.090 176.600 0.215 0.000 1.549 70 K CA -0.381 56.053 56.287 0.244 0.000 1.091 70 K CB 0.297 32.909 32.500 0.185 0.000 1.414 70 K HN 0.223 nan 8.250 nan 0.000 0.485 71 S N 2.935 118.806 115.700 0.285 0.000 2.617 71 S HA 0.306 4.776 4.470 -0.000 0.000 0.237 71 S C -1.466 173.108 174.600 -0.042 0.000 1.142 71 S CA -0.512 57.748 58.200 0.099 0.000 1.167 71 S CB -0.117 63.082 63.200 -0.002 0.000 1.068 71 S HN 0.493 nan 8.310 nan 0.000 0.470 72 W N 1.188 122.526 121.300 0.063 0.000 2.934 72 W HA 0.389 5.048 4.660 -0.000 0.000 0.333 72 W C -0.321 176.249 176.519 0.085 0.000 1.035 72 W CA -0.585 56.793 57.345 0.055 0.000 1.256 72 W CB 0.537 30.023 29.460 0.043 0.000 1.306 72 W HN -0.103 nan 8.180 nan 0.000 0.430 73 T N 4.866 119.548 114.554 0.213 0.000 2.909 73 T HA 0.464 4.814 4.350 -0.000 0.000 0.289 73 T C 0.167 174.985 174.700 0.196 0.000 1.005 73 T CA -0.680 61.535 62.100 0.192 0.000 1.084 73 T CB 0.583 69.490 68.868 0.064 0.000 0.975 73 T HN 0.295 nan 8.240 nan 0.000 0.509 74 L N 2.154 123.483 121.223 0.176 0.000 2.454 74 L HA 0.727 5.067 4.340 -0.000 0.000 0.256 74 L C 0.356 177.286 176.870 0.100 0.000 1.136 74 L CA -0.532 54.389 54.840 0.136 0.000 0.804 74 L CB -0.652 41.472 42.059 0.108 0.000 1.181 74 L HN 0.513 nan 8.230 nan 0.000 0.469 75 V N -1.088 118.876 119.914 0.082 0.000 4.775 75 V HA 0.469 4.589 4.120 -0.000 0.000 0.152 75 V C 1.325 177.448 176.094 0.048 0.000 1.073 75 V CA -0.230 62.107 62.300 0.061 0.000 1.342 75 V CB -0.659 31.200 31.823 0.059 0.000 1.910 75 V HN 0.839 nan 8.190 nan 0.000 0.522 76 R N -0.122 120.405 120.500 0.044 0.000 2.745 76 R HA 0.636 4.976 4.340 -0.000 0.000 0.251 76 R C -1.349 174.971 176.300 0.033 0.000 1.257 76 R CA 0.081 56.202 56.100 0.034 0.000 1.102 76 R CB 1.097 31.415 30.300 0.030 0.000 1.151 76 R HN 0.340 nan 8.270 nan 0.000 0.571 77 V N 0.479 120.408 119.914 0.026 0.000 3.077 77 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 77 V C -1.372 174.733 176.094 0.017 0.000 1.276 77 V CA -0.800 61.514 62.300 0.022 0.000 0.993 77 V CB 2.392 34.228 31.823 0.021 0.000 1.076 77 V HN 0.519 nan 8.190 nan 0.000 0.434 78 V N 1.463 121.386 119.914 0.014 0.000 2.668 78 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 78 V C -0.452 175.648 176.094 0.009 0.000 1.071 78 V CA -0.691 61.616 62.300 0.011 0.000 0.894 78 V CB 1.311 33.141 31.823 0.011 0.000 1.008 78 V HN 1.049 nan 8.190 nan 0.000 0.425 79 E N 2.403 122.608 120.200 0.008 0.000 8.964 79 E HA -0.212 4.138 4.350 -0.000 0.000 0.468 79 E C -0.599 176.004 176.600 0.005 0.000 1.286 79 E CA 0.487 56.891 56.400 0.006 0.000 2.235 79 E CB -0.323 29.381 29.700 0.005 0.000 1.018 79 E HN 0.831 nan 8.360 nan 0.000 0.273 80 K N -0.977 119.426 120.400 0.004 0.000 2.711 80 K HA 0.297 4.617 4.320 -0.000 0.000 0.197 80 K C -0.263 176.338 176.600 0.002 0.000 1.535 80 K CA 0.545 56.834 56.287 0.003 0.000 1.170 80 K CB 0.809 33.311 32.500 0.004 0.000 1.596 80 K HN 0.510 nan 8.250 nan 0.000 0.584 81 A N 1.969 124.790 122.820 0.002 0.000 2.404 81 A HA 0.499 4.819 4.320 -0.000 0.000 0.273 81 A C -0.224 177.360 177.584 0.001 0.000 1.144 81 A CA -0.095 51.943 52.037 0.002 0.000 0.806 81 A CB 0.222 19.223 19.000 0.002 0.000 1.080 81 A HN 0.036 nan 8.150 nan 0.000 0.509 82 V N 0.000 119.914 119.914 0.000 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 82 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556