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 2zbc_1_G DATA FIRST_RESID 2 DATA SEQUENCE ASAIVLINTD AGGEDEVFER LKSXSEVTEV HVVYGVYDIV VKVEADSXDK DATA SEQUENCE LKDFVTNTIR KLPKVRSTLT XIIVEGKSLV K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 S N 0.088 115.782 115.700 -0.009 0.000 2.536 3 S HA 0.966 5.436 4.470 0.000 0.000 0.287 3 S C -0.213 174.388 174.600 0.000 0.000 1.101 3 S CA 0.033 58.227 58.200 -0.009 0.000 0.950 3 S CB 1.848 65.042 63.200 -0.010 0.000 1.056 3 S HN 2.212 nan 8.310 nan 0.000 0.481 4 A N 2.128 124.951 122.820 0.005 0.000 2.606 4 A HA 0.778 5.099 4.320 0.000 0.000 0.293 4 A C -1.773 175.818 177.584 0.012 0.000 1.082 4 A CA -0.618 51.425 52.037 0.010 0.000 0.685 4 A CB 0.950 19.962 19.000 0.021 0.000 1.284 4 A HN 0.618 nan 8.150 nan 0.000 0.408 5 I N 1.665 122.237 120.570 0.003 0.000 2.404 5 I HA 0.481 4.651 4.170 0.000 0.000 0.293 5 I C -0.519 175.590 176.117 -0.013 0.000 0.992 5 I CA -0.632 60.669 61.300 0.002 0.000 1.149 5 I CB 1.223 39.218 38.000 -0.008 0.000 1.315 5 I HN 0.318 nan 8.210 nan 0.000 0.446 6 V N 7.107 127.019 119.914 -0.003 0.000 2.448 6 V HA 0.452 4.572 4.120 0.000 0.000 0.295 6 V C 0.059 176.124 176.094 -0.047 0.000 1.025 6 V CA -0.671 61.616 62.300 -0.021 0.000 0.859 6 V CB 2.103 33.934 31.823 0.013 0.000 0.988 6 V HN 0.430 nan 8.190 nan 0.000 0.431 7 L N 6.047 127.199 121.223 -0.118 0.000 2.282 7 L HA 0.607 4.947 4.340 0.000 0.000 0.288 7 L C -0.514 176.329 176.870 -0.045 0.000 1.033 7 L CA -0.204 54.525 54.840 -0.185 0.000 0.807 7 L CB 1.310 42.992 42.059 -0.628 0.000 1.209 7 L HN 0.474 nan 8.230 nan 0.000 0.423 8 I N 3.314 123.912 120.570 0.047 0.000 2.441 8 I HA 0.345 4.515 4.170 0.000 0.000 0.295 8 I C -0.304 175.896 176.117 0.139 0.000 0.994 8 I CA -0.530 60.821 61.300 0.085 0.000 1.144 8 I CB 1.732 39.764 38.000 0.054 0.000 1.314 8 I HN 0.601 nan 8.210 nan 0.000 0.445 9 N N 3.942 122.713 118.700 0.118 0.000 2.372 9 N HA 0.423 5.163 4.740 0.000 0.000 0.291 9 N C -0.568 174.974 175.510 0.053 0.000 1.024 9 N CA -0.319 52.785 53.050 0.091 0.000 0.873 9 N CB 2.501 41.037 38.487 0.082 0.000 1.206 9 N HN 0.648 nan 8.380 nan 0.000 0.486 10 T N -1.534 113.045 114.554 0.041 0.000 2.948 10 T HA 0.304 4.655 4.350 0.000 0.000 0.285 10 T C -0.084 174.627 174.700 0.019 0.000 1.019 10 T CA -0.871 61.245 62.100 0.028 0.000 1.013 10 T CB 1.079 69.964 68.868 0.029 0.000 1.117 10 T HN 0.176 nan 8.240 nan 0.000 0.533 11 D N 1.182 121.590 120.400 0.013 0.000 2.449 11 D HA 0.361 5.001 4.640 0.000 0.000 0.236 11 D C 0.489 176.795 176.300 0.009 0.000 1.149 11 D CA 0.197 54.203 54.000 0.009 0.000 0.878 11 D CB 0.305 41.109 40.800 0.007 0.000 1.198 11 D HN 0.915 nan 8.370 nan 0.000 0.446 12 A N 1.138 123.962 122.820 0.006 0.000 2.548 12 A HA 0.436 4.756 4.320 0.000 0.000 0.247 12 A C 1.472 179.059 177.584 0.005 0.000 1.067 12 A CA 0.583 52.623 52.037 0.005 0.000 0.757 12 A CB -0.299 18.703 19.000 0.004 0.000 0.996 12 A HN 0.871 nan 8.150 nan 0.000 0.504 13 G N 1.475 110.277 108.800 0.003 0.000 2.175 13 G HA2 -0.104 3.856 3.960 0.000 0.000 0.244 13 G HA3 -0.104 3.856 3.960 0.000 0.000 0.244 13 G C 1.008 175.911 174.900 0.005 0.000 0.982 13 G CA 0.607 45.708 45.100 0.002 0.000 0.641 13 G HN 1.915 nan 8.290 nan 0.000 0.527 14 G N 0.455 109.261 108.800 0.009 0.000 3.233 14 G HA2 0.391 4.351 3.960 0.000 0.000 0.234 14 G HA3 0.391 4.351 3.960 0.000 0.000 0.234 14 G C 1.258 176.174 174.900 0.026 0.000 1.137 14 G CA 1.137 46.247 45.100 0.016 0.000 0.763 14 G HN 0.666 nan 8.290 nan 0.000 0.549 15 E N 1.469 121.681 120.200 0.020 0.000 2.106 15 E HA -0.144 4.206 4.350 0.000 0.000 0.192 15 E C 0.852 177.488 176.600 0.060 0.000 0.984 15 E CA 1.104 57.524 56.400 0.034 0.000 0.806 15 E CB -0.257 29.444 29.700 0.003 0.000 0.750 15 E HN 0.222 nan 8.360 nan 0.000 0.458 16 D N 1.485 121.901 120.400 0.028 0.000 2.149 16 D HA -0.081 4.559 4.640 0.000 0.000 0.201 16 D C 1.877 178.248 176.300 0.119 0.000 0.972 16 D CA 0.878 54.905 54.000 0.045 0.000 0.835 16 D CB -0.143 40.651 40.800 -0.009 0.000 0.966 16 D HN 0.402 nan 8.370 nan 0.000 0.476 17 E N 0.340 120.585 120.200 0.075 0.000 2.051 17 E HA -0.114 4.236 4.350 0.000 0.000 0.192 17 E C 2.232 178.879 176.600 0.078 0.000 0.991 17 E CA 0.730 57.170 56.400 0.068 0.000 0.799 17 E CB 0.117 29.840 29.700 0.038 0.000 0.748 17 E HN 0.083 nan 8.360 nan 0.000 0.449 18 V N 1.034 120.997 119.914 0.081 0.000 2.358 18 V HA -0.222 3.898 4.120 0.000 0.000 0.246 18 V C 1.984 178.129 176.094 0.085 0.000 1.047 18 V CA 1.593 63.931 62.300 0.062 0.000 1.035 18 V CB -0.510 31.345 31.823 0.053 0.000 0.658 18 V HN 0.243 nan 8.190 nan 0.000 0.452 19 F N 1.475 121.418 119.950 -0.012 0.000 2.095 19 F HA -0.206 4.321 4.527 0.000 0.000 0.298 19 F C 2.497 178.289 175.800 -0.014 0.000 1.104 19 F CA 2.000 59.991 58.000 -0.016 0.000 1.232 19 F CB -0.133 38.856 39.000 -0.019 0.000 0.987 19 F HN 0.123 nan 8.300 nan 0.000 0.475 20 E N 0.543 120.827 120.200 0.140 0.000 2.110 20 E HA -0.191 4.159 4.350 0.000 0.000 0.193 20 E C 2.332 178.894 176.600 -0.062 0.000 0.988 20 E CA 1.173 57.596 56.400 0.039 0.000 0.804 20 E CB -0.399 29.369 29.700 0.112 0.000 0.745 20 E HN 0.549 nan 8.360 nan 0.000 0.458 21 R N 0.212 120.687 120.500 -0.042 0.000 2.075 21 R HA 0.005 4.345 4.340 0.000 0.000 0.232 21 R C 2.648 178.900 176.300 -0.080 0.000 1.126 21 R CA 0.761 56.833 56.100 -0.046 0.000 0.963 21 R CB -0.361 29.924 30.300 -0.025 0.000 0.858 21 R HN 0.143 nan 8.270 nan 0.000 0.435 22 L N 1.588 122.736 121.223 -0.126 0.000 2.131 22 L HA -0.173 4.168 4.340 0.000 0.000 0.210 22 L C 2.487 179.245 176.870 -0.186 0.000 1.092 22 L CA 1.331 56.095 54.840 -0.126 0.000 0.759 22 L CB -0.401 41.570 42.059 -0.146 0.000 0.903 22 L HN 0.244 nan 8.230 nan 0.000 0.435 23 K N 0.072 120.282 120.400 -0.318 0.000 2.362 23 K HA -0.043 4.277 4.320 0.000 0.000 0.200 23 K C 1.062 177.563 176.600 -0.165 0.000 1.046 23 K CA 0.868 56.960 56.287 -0.324 0.000 0.952 23 K CB -0.113 32.109 32.500 -0.463 0.000 0.753 23 K HN 0.340 nan 8.250 nan 0.000 0.466 27 E N 1.759 121.753 120.200 -0.342 0.000 2.347 27 E HA 0.199 4.549 4.350 0.000 0.000 0.196 27 E C 0.132 176.528 176.600 -0.340 0.000 1.008 27 E CA 0.785 56.869 56.400 -0.527 0.000 0.852 27 E CB 0.079 28.995 29.700 -1.306 0.000 0.783 27 E HN 0.521 nan 8.360 nan 0.000 0.505 28 V N 2.139 121.933 119.914 -0.199 0.000 2.353 28 V HA 0.041 4.161 4.120 0.000 0.000 0.264 28 V C 1.230 177.263 176.094 -0.102 0.000 1.049 28 V CA 0.445 62.689 62.300 -0.094 0.000 0.896 28 V CB 0.844 32.644 31.823 -0.038 0.000 1.025 28 V HN 0.331 nan 8.190 nan 0.000 0.475 29 T N 1.112 115.615 114.554 -0.085 0.000 3.044 29 T HA 0.147 4.497 4.350 0.000 0.000 0.255 29 T C 0.423 175.083 174.700 -0.066 0.000 1.073 29 T CA 0.312 62.370 62.100 -0.069 0.000 1.125 29 T CB 0.152 68.990 68.868 -0.050 0.000 0.908 29 T HN 0.765 nan 8.240 nan 0.000 0.480 30 E N -0.419 119.733 120.200 -0.079 0.000 2.390 30 E HA 0.677 5.027 4.350 0.000 0.000 0.277 30 E C -2.004 174.441 176.600 -0.258 0.000 0.939 30 E CA -1.278 55.031 56.400 -0.152 0.000 0.769 30 E CB 2.457 32.131 29.700 -0.044 0.000 1.251 30 E HN 0.015 nan 8.360 nan 0.000 0.450 31 V N 2.265 121.887 119.914 -0.487 0.000 2.777 31 V HA 0.446 4.566 4.120 0.000 0.000 0.306 31 V C -1.908 173.943 176.094 -0.405 0.000 1.112 31 V CA -0.287 61.779 62.300 -0.391 0.000 0.917 31 V CB 1.946 33.573 31.823 -0.327 0.000 1.018 31 V HN 0.836 nan 8.190 nan 0.000 0.426 32 H N 4.717 123.940 119.070 0.254 0.000 2.865 32 H HA 0.498 5.054 4.556 0.001 0.000 0.362 32 H C -0.881 174.540 175.328 0.156 0.000 1.114 32 H CA -0.592 55.593 56.048 0.230 0.000 1.208 32 H CB 2.085 31.912 29.762 0.108 0.000 1.727 32 H HN 0.487 nan 8.280 nan 0.000 0.534 33 V N 3.151 123.140 119.914 0.125 0.000 2.649 33 V HA 0.256 4.377 4.120 0.000 0.000 0.292 33 V C 0.597 176.653 176.094 -0.063 0.000 1.055 33 V CA -0.473 61.816 62.300 -0.019 0.000 1.023 33 V CB 1.198 32.905 31.823 -0.193 0.000 0.992 33 V HN 0.584 nan 8.190 nan 0.000 0.480 34 V N 2.104 121.971 119.914 -0.079 0.000 2.925 34 V HA 0.598 4.718 4.120 0.000 0.000 0.311 34 V C -1.171 174.842 176.094 -0.136 0.000 1.104 34 V CA -1.207 61.051 62.300 -0.070 0.000 0.954 34 V CB 1.513 33.373 31.823 0.062 0.000 1.022 34 V HN 0.597 nan 8.190 nan 0.000 0.427 35 Y N 2.905 123.223 120.300 0.030 0.000 2.359 35 Y HA 0.722 5.273 4.550 0.001 0.000 0.330 35 Y C 1.246 177.160 175.900 0.024 0.000 1.143 35 Y CA 1.652 59.764 58.100 0.019 0.000 1.318 35 Y CB 1.008 39.472 38.460 0.007 0.000 1.234 35 Y HN 1.476 nan 8.280 nan 0.000 0.522 36 G N 0.380 109.280 108.800 0.167 0.000 2.306 36 G HA2 -0.180 3.780 3.960 0.000 0.000 0.262 36 G HA3 -0.180 3.780 3.960 0.000 0.000 0.262 36 G C 0.065 174.957 174.900 -0.012 0.000 1.263 36 G CA -0.432 44.713 45.100 0.075 0.000 1.088 36 G HN 0.688 nan 8.290 nan 0.000 0.489 37 V N -0.150 119.694 119.914 -0.117 0.000 2.594 37 V HA 0.177 4.297 4.120 0.000 0.000 0.253 37 V C 0.932 176.730 176.094 -0.493 0.000 1.069 37 V CA 2.100 64.203 62.300 -0.329 0.000 1.082 37 V CB -0.910 30.632 31.823 -0.467 0.000 0.680 37 V HN 0.518 nan 8.190 nan 0.000 0.469 38 Y N -0.469 119.848 120.300 0.029 0.000 2.567 38 Y HA 0.511 5.061 4.550 -0.000 0.000 0.333 38 Y C 0.974 176.886 175.900 0.020 0.000 1.106 38 Y CA -1.031 57.084 58.100 0.026 0.000 1.157 38 Y CB 1.070 39.548 38.460 0.030 0.000 1.277 38 Y HN -0.040 nan 8.280 nan 0.000 0.490 39 D N 0.231 120.739 120.400 0.181 0.000 2.514 39 D HA 0.253 4.893 4.640 0.000 0.000 0.249 39 D C -0.160 176.191 176.300 0.086 0.000 1.036 39 D CA 0.966 55.017 54.000 0.084 0.000 0.911 39 D CB 1.088 41.922 40.800 0.057 0.000 1.145 39 D HN 0.342 nan 8.370 nan 0.000 0.495 40 I N 0.827 121.470 120.570 0.120 0.000 2.686 40 I HA 0.267 4.437 4.170 0.000 0.000 0.295 40 I C -1.036 175.152 176.117 0.117 0.000 1.114 40 I CA -0.973 60.404 61.300 0.129 0.000 1.038 40 I CB 3.319 41.398 38.000 0.132 0.000 1.238 40 I HN -0.394 nan 8.210 nan 0.000 0.420 41 V N 5.584 125.584 119.914 0.144 0.000 2.495 41 V HA 0.599 4.720 4.120 0.000 0.000 0.298 41 V C -0.268 175.902 176.094 0.127 0.000 1.031 41 V CA -0.725 61.649 62.300 0.123 0.000 0.871 41 V CB 1.832 33.750 31.823 0.158 0.000 0.988 41 V HN 0.515 nan 8.190 nan 0.000 0.432 42 V N 1.686 121.641 119.914 0.068 0.000 2.823 42 V HA 0.696 4.816 4.120 0.000 0.000 0.312 42 V C -0.579 175.541 176.094 0.043 0.000 1.072 42 V CA -1.075 61.246 62.300 0.035 0.000 0.937 42 V CB 1.850 33.690 31.823 0.029 0.000 1.013 42 V HN 0.820 nan 8.190 nan 0.000 0.430 43 K N 2.422 122.839 120.400 0.028 0.000 2.183 43 K HA 0.751 5.071 4.320 0.000 0.000 0.274 43 K C -1.341 175.260 176.600 0.002 0.000 1.009 43 K CA -0.563 55.737 56.287 0.022 0.000 0.888 43 K CB 1.830 34.346 32.500 0.026 0.000 1.078 43 K HN 0.732 nan 8.250 nan 0.000 0.459 44 V N 4.020 123.938 119.914 0.007 0.000 2.459 44 V HA 0.313 4.434 4.120 0.000 0.000 0.295 44 V C -0.601 175.459 176.094 -0.056 0.000 1.029 44 V CA -0.729 61.560 62.300 -0.019 0.000 0.874 44 V CB 1.677 33.543 31.823 0.073 0.000 0.985 44 V HN 0.818 nan 8.190 nan 0.000 0.438 45 E N 2.708 122.838 120.200 -0.117 0.000 2.210 45 E HA 0.776 5.126 4.350 0.000 0.000 0.266 45 E C -0.639 175.872 176.600 -0.149 0.000 0.883 45 E CA -0.517 55.821 56.400 -0.103 0.000 0.761 45 E CB 2.469 32.116 29.700 -0.088 0.000 1.156 45 E HN 0.817 nan 8.360 nan 0.000 0.412 46 A N 2.248 125.007 122.820 -0.101 0.000 2.479 46 A HA 0.374 4.694 4.320 0.000 0.000 0.296 46 A C -0.067 177.481 177.584 -0.060 0.000 1.121 46 A CA -0.663 51.314 52.037 -0.101 0.000 0.743 46 A CB 1.076 20.032 19.000 -0.075 0.000 1.323 46 A HN 0.603 nan 8.150 nan 0.000 0.415 47 D N 0.356 120.724 120.400 -0.053 0.000 2.347 47 D HA 0.065 4.705 4.640 0.000 0.000 0.215 47 D C 0.826 177.113 176.300 -0.022 0.000 0.976 47 D CA 1.677 55.655 54.000 -0.036 0.000 0.884 47 D CB 0.168 40.948 40.800 -0.033 0.000 0.915 47 D HN 0.624 nan 8.370 nan 0.000 0.526 51 K N 0.777 121.192 120.400 0.025 0.000 2.097 51 K HA 0.003 4.323 4.320 0.000 0.000 0.205 51 K C 1.998 178.642 176.600 0.073 0.000 1.050 51 K CA 0.676 56.985 56.287 0.037 0.000 0.938 51 K CB 0.201 32.705 32.500 0.007 0.000 0.718 51 K HN -0.000 nan 8.250 nan 0.000 0.442 52 L N 2.021 123.279 121.223 0.057 0.000 2.017 52 L HA -0.213 4.127 4.340 0.000 0.000 0.208 52 L C 2.229 179.170 176.870 0.119 0.000 1.073 52 L CA 1.900 56.795 54.840 0.091 0.000 0.745 52 L CB -0.436 41.655 42.059 0.053 0.000 0.894 52 L HN -0.062 nan 8.230 nan 0.000 0.432 53 K N -0.186 120.256 120.400 0.071 0.000 2.026 53 K HA -0.228 4.092 4.320 0.000 0.000 0.208 53 K C 1.962 178.592 176.600 0.050 0.000 1.048 53 K CA 2.006 58.323 56.287 0.049 0.000 0.929 53 K CB -0.761 31.756 32.500 0.029 0.000 0.713 53 K HN 0.470 nan 8.250 nan 0.000 0.439 54 D N -0.711 119.729 120.400 0.067 0.000 2.097 54 D HA -0.163 4.477 4.640 0.000 0.000 0.197 54 D C 1.769 178.116 176.300 0.078 0.000 0.984 54 D CA 0.896 54.932 54.000 0.060 0.000 0.826 54 D CB -0.308 40.532 40.800 0.066 0.000 0.973 54 D HN 0.226 nan 8.370 nan 0.000 0.460 55 F N 0.620 120.562 119.950 -0.013 0.000 2.095 55 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 55 F C 2.231 178.022 175.800 -0.015 0.000 1.104 55 F CA 1.196 59.187 58.000 -0.016 0.000 1.232 55 F CB -0.515 38.474 39.000 -0.019 0.000 0.987 55 F HN -0.114 nan 8.300 nan 0.000 0.475 56 V N -0.702 119.177 119.914 -0.059 0.000 2.270 56 V HA -0.292 3.828 4.120 0.000 0.000 0.245 56 V C 2.319 178.319 176.094 -0.156 0.000 1.043 56 V CA 2.408 64.625 62.300 -0.139 0.000 1.014 56 V CB -1.017 30.802 31.823 -0.006 0.000 0.645 56 V HN 0.394 nan 8.190 nan 0.000 0.447 57 T N 0.193 114.694 114.554 -0.088 0.000 2.732 57 T HA -0.119 4.231 4.350 0.000 0.000 0.261 57 T C 1.604 176.250 174.700 -0.090 0.000 1.040 57 T CA 1.965 64.023 62.100 -0.070 0.000 1.145 57 T CB -0.345 68.504 68.868 -0.033 0.000 0.866 57 T HN 0.554 nan 8.240 nan 0.000 0.427 58 N N -0.157 118.490 118.700 -0.088 0.000 2.422 58 N HA 0.076 4.816 4.740 0.000 0.000 0.181 58 N C 1.471 176.909 175.510 -0.119 0.000 1.080 58 N CA 0.602 53.606 53.050 -0.077 0.000 0.893 58 N CB 0.348 38.815 38.487 -0.034 0.000 0.973 58 N HN 0.219 nan 8.380 nan 0.000 0.456 59 T N 0.041 114.454 114.554 -0.235 0.000 3.348 59 T HA 0.226 4.576 4.350 0.000 0.000 0.233 59 T C 1.835 176.330 174.700 -0.342 0.000 0.960 59 T CA -0.039 61.873 62.100 -0.312 0.000 1.343 59 T CB -0.001 68.592 68.868 -0.458 0.000 1.068 59 T HN -0.042 nan 8.240 nan 0.000 0.410 60 I N 1.317 121.569 120.570 -0.530 0.000 2.118 60 I HA -0.205 3.966 4.170 0.000 0.000 0.241 60 I C 2.544 178.549 176.117 -0.186 0.000 1.070 60 I CA 1.565 62.653 61.300 -0.354 0.000 1.327 60 I CB -0.373 37.418 38.000 -0.348 0.000 1.034 60 I HN 0.114 nan 8.210 nan 0.000 0.405 61 R N 0.596 121.000 120.500 -0.160 0.000 2.316 61 R HA -0.048 4.292 4.340 0.000 0.000 0.202 61 R C 1.491 177.746 176.300 -0.075 0.000 1.029 61 R CA 0.563 56.607 56.100 -0.094 0.000 1.018 61 R CB -0.016 30.240 30.300 -0.074 0.000 0.888 61 R HN 0.353 nan 8.270 nan 0.000 0.471 62 K N 0.142 120.487 120.400 -0.090 0.000 2.358 62 K HA 0.193 4.513 4.320 0.000 0.000 0.200 62 K C -0.148 176.417 176.600 -0.059 0.000 1.030 62 K CA -0.153 56.095 56.287 -0.065 0.000 1.097 62 K CB 0.574 33.038 32.500 -0.060 0.000 0.862 62 K HN 0.025 nan 8.250 nan 0.000 0.534 63 L N 2.591 123.772 121.223 -0.070 0.000 2.456 63 L HA 0.119 4.459 4.340 0.000 0.000 0.272 63 L C -2.130 174.721 176.870 -0.031 0.000 1.189 63 L CA -1.928 52.881 54.840 -0.052 0.000 0.846 63 L CB -0.147 41.879 42.059 -0.057 0.000 1.111 63 L HN -0.210 nan 8.230 nan 0.000 0.475 64 P HA -0.016 nan 4.420 nan 0.000 0.262 64 P C -0.283 177.013 177.300 -0.006 0.000 1.182 64 P CA 0.271 63.364 63.100 -0.011 0.000 0.761 64 P CB 0.322 32.018 31.700 -0.007 0.000 0.795 65 K N -1.150 119.247 120.400 -0.004 0.000 3.446 65 K HA -0.134 4.186 4.320 0.000 0.000 0.312 65 K C -0.343 176.259 176.600 0.004 0.000 1.329 65 K CA 0.230 56.518 56.287 0.002 0.000 0.935 65 K CB -2.222 30.282 32.500 0.008 0.000 1.281 65 K HN 0.203 nan 8.250 nan 0.000 0.457 66 V N 1.702 121.614 119.914 -0.004 0.000 2.455 66 V HA 0.094 4.214 4.120 0.000 0.000 0.273 66 V C 1.645 177.739 176.094 -0.000 0.000 1.045 66 V CA 0.176 62.474 62.300 -0.002 0.000 0.976 66 V CB 1.331 33.143 31.823 -0.019 0.000 0.993 66 V HN 0.278 nan 8.190 nan 0.000 0.475 67 R N 3.311 123.817 120.500 0.010 0.000 2.087 67 R HA 0.105 4.445 4.340 0.000 0.000 0.216 67 R C 0.683 176.992 176.300 0.015 0.000 1.114 67 R CA 1.069 57.175 56.100 0.011 0.000 1.002 67 R CB 0.424 30.733 30.300 0.016 0.000 0.903 67 R HN 0.807 nan 8.270 nan 0.000 0.445 68 S N -0.785 114.931 115.700 0.027 0.000 2.579 68 S HA 0.457 4.927 4.470 0.000 0.000 0.272 68 S C -0.810 173.814 174.600 0.040 0.000 1.141 68 S CA -0.578 57.642 58.200 0.034 0.000 0.843 68 S CB 2.145 65.375 63.200 0.050 0.000 1.122 68 S HN 0.247 nan 8.310 nan 0.000 0.468 69 T N -0.651 113.921 114.554 0.029 0.000 2.916 69 T HA 0.702 5.052 4.350 0.000 0.000 0.305 69 T C -1.154 173.555 174.700 0.015 0.000 1.119 69 T CA -0.800 61.311 62.100 0.019 0.000 1.008 69 T CB 1.492 70.354 68.868 -0.009 0.000 1.129 69 T HN 1.000 nan 8.240 nan 0.000 0.480 70 L N 2.311 123.528 121.223 -0.010 0.000 2.377 70 L HA 0.590 4.930 4.340 0.000 0.000 0.270 70 L C -0.414 176.425 176.870 -0.051 0.000 0.991 70 L CA -0.254 54.569 54.840 -0.028 0.000 0.851 70 L CB 1.542 43.575 42.059 -0.044 0.000 1.218 70 L HN 0.918 nan 8.230 nan 0.000 0.420 74 I N 5.086 125.655 120.570 -0.001 0.000 2.556 74 I HA 0.112 4.282 4.170 0.000 0.000 0.284 74 I C 0.514 176.630 176.117 -0.001 0.000 1.114 74 I CA -0.447 60.852 61.300 -0.001 0.000 1.418 74 I CB 1.125 39.125 38.000 -0.001 0.000 1.394 74 I HN 0.196 nan 8.210 nan 0.000 0.552 75 V N 7.335 127.249 119.914 -0.001 0.000 2.425 75 V HA -0.023 4.097 4.120 0.000 0.000 0.276 75 V C 0.647 176.741 176.094 -0.001 0.000 1.017 75 V CA -0.226 62.074 62.300 -0.000 0.000 1.062 75 V CB -0.242 31.582 31.823 0.000 0.000 0.997 75 V HN 0.571 nan 8.190 nan 0.000 0.476 76 E N 3.754 123.953 120.200 -0.001 0.000 2.415 76 E HA 0.231 4.582 4.350 0.000 0.000 0.263 76 E C 1.267 177.866 176.600 -0.001 0.000 0.995 76 E CA 1.127 57.526 56.400 -0.002 0.000 0.915 76 E CB 0.864 30.563 29.700 -0.002 0.000 0.951 76 E HN 1.003 nan 8.360 nan 0.000 0.449 77 G N 3.672 112.471 108.800 -0.001 0.000 2.175 77 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 77 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 77 G C 0.387 175.287 174.900 -0.000 0.000 0.982 77 G CA 0.051 45.150 45.100 -0.001 0.000 0.641 77 G HN 0.373 nan 8.290 nan 0.000 0.527 78 K N 0.458 120.858 120.400 -0.000 0.000 3.309 78 K HA 0.519 4.839 4.320 0.000 0.000 0.187 78 K C -0.501 176.099 176.600 0.001 0.000 1.085 78 K CA 0.231 56.518 56.287 0.000 0.000 0.867 78 K CB 0.912 33.412 32.500 0.001 0.000 0.846 78 K HN 0.365 nan 8.250 nan 0.000 0.522 79 S N 1.220 116.920 115.700 0.000 0.000 2.668 79 S HA 0.577 5.048 4.470 0.000 0.000 0.277 79 S C -1.935 172.666 174.600 0.001 0.000 1.170 79 S CA -0.682 57.519 58.200 0.001 0.000 0.994 79 S CB 0.684 63.884 63.200 -0.000 0.000 1.051 79 S HN 0.305 nan 8.310 nan 0.000 0.484 80 L N 5.882 127.106 121.223 0.002 0.000 2.409 80 L HA 0.795 5.135 4.340 0.000 0.000 0.272 80 L C -1.510 175.363 176.870 0.005 0.000 0.980 80 L CA -0.381 54.461 54.840 0.003 0.000 0.826 80 L CB 1.921 43.982 42.059 0.003 0.000 1.268 80 L HN 0.469 nan 8.230 nan 0.000 0.407 81 V N 5.219 125.136 119.914 0.005 0.000 2.495 81 V HA 0.542 4.662 4.120 0.000 0.000 0.298 81 V C 0.086 176.184 176.094 0.007 0.000 1.031 81 V CA -0.750 61.555 62.300 0.008 0.000 0.871 81 V CB 1.711 33.539 31.823 0.010 0.000 0.988 81 V HN 0.758 nan 8.190 nan 0.000 0.432 82 K N 0.000 120.405 120.400 0.009 0.000 0.000 82 K HA 0.000 4.320 4.320 0.000 0.000 0.000 82 K CA 0.000 56.292 56.287 0.008 0.000 0.000 82 K CB 0.000 32.504 32.500 0.007 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000