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 1lnx_1_A DATA FIRST_RESID 8 DATA SEQUENCE CFATLGATLQ DSIGKQVLVK LRDSHEIRGI LRSFDQHVNL LLEDAEEIID DATA SEQUENCE GNVYKRGTMV VRGENVLFIS PVPG 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 8 C HA 0.000 nan 4.460 nan 0.000 0.000 8 C C 0.000 175.024 174.990 0.057 0.000 0.000 8 C CA 0.000 58.980 59.018 -0.063 0.000 0.000 8 C CB 0.000 27.765 27.740 0.042 0.000 0.000 9 F N -0.797 119.155 119.950 0.003 0.000 2.678 9 F HA 0.873 5.400 4.527 -0.000 0.000 0.308 9 F C -0.105 175.697 175.800 0.003 0.000 1.118 9 F CA -0.704 57.298 58.000 0.004 0.000 0.959 9 F CB 0.218 39.222 39.000 0.006 0.000 1.305 9 F HN 0.242 nan 8.300 nan 0.000 0.443 10 A N 0.842 123.807 122.820 0.241 0.000 2.462 10 A HA 0.483 4.803 4.320 -0.000 0.000 0.243 10 A C 0.796 178.529 177.584 0.249 0.000 1.076 10 A CA 0.287 52.409 52.037 0.141 0.000 0.773 10 A CB -0.045 19.019 19.000 0.107 0.000 1.010 10 A HN 1.236 nan 8.150 nan 0.000 0.493 11 T N 0.647 115.271 114.554 0.117 0.000 3.214 11 T HA 0.264 4.614 4.350 -0.000 0.000 0.264 11 T C 0.902 175.654 174.700 0.085 0.000 1.012 11 T CA -0.073 62.117 62.100 0.150 0.000 0.901 11 T CB -0.386 68.515 68.868 0.056 0.000 1.070 11 T HN 0.288 nan 8.240 nan 0.000 0.561 12 L N 1.672 122.933 121.223 0.063 0.000 2.056 12 L HA 0.280 4.620 4.340 -0.000 0.000 0.207 12 L C 2.804 179.671 176.870 -0.006 0.000 1.078 12 L CA 1.940 56.789 54.840 0.016 0.000 0.749 12 L CB -1.071 40.995 42.059 0.011 0.000 0.901 12 L HN 0.507 nan 8.230 nan 0.000 0.433 13 G N -1.070 107.752 108.800 0.037 0.000 2.422 13 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 13 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 13 G C 1.721 176.654 174.900 0.055 0.000 1.146 13 G CA 0.796 45.924 45.100 0.048 0.000 0.769 13 G HN 0.476 nan 8.290 nan 0.000 0.547 14 A N 0.319 123.187 122.820 0.080 0.000 1.933 14 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 14 A C 2.521 180.128 177.584 0.037 0.000 1.175 14 A CA 2.389 54.478 52.037 0.086 0.000 0.628 14 A CB -0.888 18.191 19.000 0.132 0.000 0.814 14 A HN 0.289 nan 8.150 nan 0.000 0.444 15 T N 0.641 115.195 114.554 0.001 0.000 2.708 15 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 15 T C 1.821 176.465 174.700 -0.093 0.000 1.037 15 T CA 1.502 63.582 62.100 -0.034 0.000 1.146 15 T CB -0.411 68.433 68.868 -0.041 0.000 0.865 15 T HN 0.382 nan 8.240 nan 0.000 0.435 16 L N 0.740 121.834 121.223 -0.214 0.000 2.012 16 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 16 L C 2.925 179.634 176.870 -0.268 0.000 1.073 16 L CA 1.535 56.099 54.840 -0.461 0.000 0.748 16 L CB -0.717 40.680 42.059 -1.104 0.000 0.891 16 L HN 0.345 nan 8.230 nan 0.000 0.431 17 Q N -0.188 119.603 119.800 -0.014 0.000 2.112 17 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 17 Q C 1.686 177.760 176.000 0.124 0.000 0.987 17 Q CA 1.627 57.580 55.803 0.249 0.000 0.858 17 Q CB -0.135 28.741 28.738 0.230 0.000 0.905 17 Q HN 0.473 nan 8.270 nan 0.000 0.420 18 D N -0.458 119.974 120.400 0.053 0.000 2.350 18 D HA -0.034 4.606 4.640 -0.000 0.000 0.216 18 D C 1.219 177.535 176.300 0.026 0.000 0.968 18 D CA 0.632 54.655 54.000 0.038 0.000 0.894 18 D CB 0.137 40.951 40.800 0.023 0.000 0.909 18 D HN 0.061 nan 8.370 nan 0.000 0.520 19 S N 0.046 115.752 115.700 0.010 0.000 2.548 19 S HA 0.108 4.578 4.470 -0.000 0.000 0.215 19 S C 0.916 175.540 174.600 0.040 0.000 0.976 19 S CA -0.384 57.820 58.200 0.006 0.000 0.908 19 S CB 0.623 63.801 63.200 -0.037 0.000 0.781 19 S HN 0.144 nan 8.310 nan 0.000 0.519 20 I N 1.954 122.572 120.570 0.081 0.000 2.752 20 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 20 I C 1.495 177.650 176.117 0.063 0.000 1.197 20 I CA 1.088 62.449 61.300 0.101 0.000 1.432 20 I CB 0.160 38.237 38.000 0.130 0.000 1.359 20 I HN 0.363 nan 8.210 nan 0.000 0.571 21 G N 4.180 113.013 108.800 0.055 0.000 2.199 21 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 21 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 21 G C 0.335 175.255 174.900 0.032 0.000 0.982 21 G CA -0.182 44.941 45.100 0.039 0.000 0.632 21 G HN 0.537 nan 8.290 nan 0.000 0.529 22 K N 0.322 120.741 120.400 0.033 0.000 2.118 22 K HA 0.544 4.864 4.320 -0.000 0.000 0.254 22 K C 0.196 176.813 176.600 0.028 0.000 0.961 22 K CA -0.685 55.618 56.287 0.026 0.000 0.876 22 K CB 1.496 34.009 32.500 0.021 0.000 1.077 22 K HN 0.238 nan 8.250 nan 0.000 0.440 23 Q N 1.834 121.649 119.800 0.026 0.000 2.314 23 Q HA 0.259 4.599 4.340 -0.000 0.000 0.258 23 Q C -0.811 175.209 176.000 0.032 0.000 0.954 23 Q CA -0.591 55.229 55.803 0.029 0.000 0.890 23 Q CB 1.032 29.786 28.738 0.027 0.000 1.210 23 Q HN 0.483 nan 8.270 nan 0.000 0.410 24 V N 1.718 121.655 119.914 0.038 0.000 2.914 24 V HA 0.601 4.721 4.120 -0.000 0.000 0.314 24 V C -1.056 175.076 176.094 0.063 0.000 1.084 24 V CA -1.266 61.063 62.300 0.048 0.000 0.963 24 V CB 1.611 33.458 31.823 0.041 0.000 1.025 24 V HN 0.718 nan 8.190 nan 0.000 0.432 25 L N 4.053 125.335 121.223 0.099 0.000 2.275 25 L HA 0.797 5.137 4.340 -0.000 0.000 0.288 25 L C -0.498 176.446 176.870 0.124 0.000 1.046 25 L CA 0.053 54.967 54.840 0.122 0.000 0.805 25 L CB 1.363 43.538 42.059 0.194 0.000 1.193 25 L HN 0.657 nan 8.230 nan 0.000 0.426 26 V N 5.341 125.262 119.914 0.011 0.000 2.531 26 V HA 0.525 4.645 4.120 -0.000 0.000 0.301 26 V C -0.241 175.704 176.094 -0.248 0.000 1.034 26 V CA -0.849 61.390 62.300 -0.101 0.000 0.865 26 V CB 1.644 33.437 31.823 -0.049 0.000 0.995 26 V HN 0.693 nan 8.190 nan 0.000 0.424 27 K N 4.752 124.809 120.400 -0.571 0.000 2.207 27 K HA 0.813 5.133 4.320 -0.000 0.000 0.255 27 K C -1.225 175.181 176.600 -0.323 0.000 0.941 27 K CA -0.637 55.358 56.287 -0.487 0.000 0.825 27 K CB 2.344 34.395 32.500 -0.748 0.000 1.119 27 K HN 0.481 nan 8.250 nan 0.000 0.430 28 L N 1.379 122.519 121.223 -0.138 0.000 2.256 28 L HA 0.568 4.908 4.340 -0.000 0.000 0.261 28 L C 0.376 177.245 176.870 -0.002 0.000 1.022 28 L CA -1.533 53.272 54.840 -0.060 0.000 0.828 28 L CB 0.891 42.936 42.059 -0.024 0.000 1.374 28 L HN 0.384 nan 8.230 nan 0.000 0.436 29 R N 0.575 121.086 120.500 0.017 0.000 2.873 29 R HA -0.007 4.333 4.340 -0.000 0.000 0.267 29 R C -0.392 175.972 176.300 0.106 0.000 1.009 29 R CA 0.173 56.295 56.100 0.038 0.000 1.152 29 R CB -0.309 30.008 30.300 0.029 0.000 1.047 29 R HN 0.705 nan 8.270 nan 0.000 0.470 30 D N -0.276 120.159 120.400 0.058 0.000 2.870 30 D HA -0.159 4.481 4.640 -0.000 0.000 0.228 30 D C -0.716 175.525 176.300 -0.098 0.000 1.147 30 D CA 1.284 55.302 54.000 0.031 0.000 0.757 30 D CB -1.334 39.541 40.800 0.126 0.000 1.091 30 D HN 0.590 nan 8.370 nan 0.000 0.429 31 S N -1.047 114.605 115.700 -0.080 0.000 3.682 31 S HA -0.253 4.217 4.470 -0.000 0.000 0.354 31 S C 0.157 174.616 174.600 -0.235 0.000 1.034 31 S CA 0.632 58.749 58.200 -0.139 0.000 1.084 31 S CB -1.157 61.954 63.200 -0.148 0.000 0.903 31 S HN 0.539 nan 8.310 nan 0.000 0.470 32 H N 1.098 120.134 119.070 -0.058 0.000 2.467 32 H HA 0.557 5.113 4.556 -0.000 0.000 0.331 32 H C 0.370 175.652 175.328 -0.076 0.000 1.120 32 H CA -0.302 55.712 56.048 -0.056 0.000 1.270 32 H CB 1.252 30.980 29.762 -0.056 0.000 1.466 32 H HN 0.534 nan 8.280 nan 0.000 0.504 33 E N 3.513 123.746 120.200 0.055 0.000 2.241 33 E HA 0.428 4.778 4.350 -0.000 0.000 0.263 33 E C -1.319 175.303 176.600 0.037 0.000 0.882 33 E CA -0.443 55.963 56.400 0.009 0.000 0.769 33 E CB 1.122 30.829 29.700 0.010 0.000 1.185 33 E HN 0.480 nan 8.360 nan 0.000 0.415 34 I N 3.187 123.766 120.570 0.014 0.000 2.828 34 I HA 0.559 4.729 4.170 -0.000 0.000 0.302 34 I C -0.421 175.713 176.117 0.027 0.000 1.101 34 I CA -0.899 60.417 61.300 0.027 0.000 1.031 34 I CB 2.322 40.330 38.000 0.013 0.000 1.231 34 I HN 0.427 nan 8.210 nan 0.000 0.427 35 R N 2.063 122.585 120.500 0.037 0.000 2.673 35 R HA 0.844 5.184 4.340 -0.000 0.000 0.281 35 R C -0.820 175.501 176.300 0.036 0.000 0.991 35 R CA -0.802 55.322 56.100 0.039 0.000 0.896 35 R CB 2.449 32.775 30.300 0.043 0.000 1.201 35 R HN 0.887 nan 8.270 nan 0.000 0.457 36 G N 1.642 110.463 108.800 0.035 0.000 2.451 36 G HA2 0.286 4.246 3.960 -0.000 0.000 0.292 36 G HA3 0.286 4.246 3.960 -0.000 0.000 0.292 36 G C -1.631 173.289 174.900 0.033 0.000 1.427 36 G CA -0.779 44.340 45.100 0.032 0.000 0.792 36 G HN 0.262 nan 8.290 nan 0.000 0.498 37 I N 1.200 121.790 120.570 0.033 0.000 2.352 37 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 37 I C 0.333 176.476 176.117 0.043 0.000 1.036 37 I CA -0.719 60.602 61.300 0.035 0.000 1.336 37 I CB 0.873 38.891 38.000 0.031 0.000 1.407 37 I HN 0.411 nan 8.210 nan 0.000 0.497 38 L N 8.966 130.218 121.223 0.049 0.000 2.500 38 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 38 L C 1.216 178.136 176.870 0.084 0.000 1.149 38 L CA 0.751 55.632 54.840 0.070 0.000 0.897 38 L CB 0.005 42.103 42.059 0.066 0.000 1.178 38 L HN 0.450 nan 8.230 nan 0.000 0.473 39 R N 2.106 122.658 120.500 0.086 0.000 2.221 39 R HA 0.335 4.675 4.340 -0.000 0.000 0.195 39 R C 0.152 176.504 176.300 0.086 0.000 0.956 39 R CA 0.318 56.462 56.100 0.074 0.000 1.064 39 R CB 0.250 30.578 30.300 0.046 0.000 1.049 39 R HN 0.670 nan 8.270 nan 0.000 0.534 40 S N -0.520 115.249 115.700 0.114 0.000 2.588 40 S HA 0.670 5.140 4.470 -0.000 0.000 0.269 40 S C -1.797 172.915 174.600 0.187 0.000 1.157 40 S CA -0.766 57.479 58.200 0.076 0.000 0.824 40 S CB 1.118 64.315 63.200 -0.005 0.000 1.126 40 S HN 0.122 nan 8.310 nan 0.000 0.464 41 F N 0.670 120.623 119.950 0.006 0.000 2.741 41 F HA 0.785 5.312 4.527 -0.000 0.000 0.311 41 F C -1.407 174.393 175.800 -0.001 0.000 1.149 41 F CA -0.921 57.083 58.000 0.008 0.000 0.930 41 F CB 0.483 39.489 39.000 0.009 0.000 1.312 41 F HN 0.590 nan 8.300 nan 0.000 0.450 42 D N -0.245 120.238 120.400 0.138 0.000 2.585 42 D HA 0.215 4.855 4.640 -0.000 0.000 0.254 42 D C 0.584 176.954 176.300 0.118 0.000 1.067 42 D CA -0.332 53.672 54.000 0.006 0.000 1.090 42 D CB 0.740 41.542 40.800 0.003 0.000 1.408 42 D HN 0.759 nan 8.370 nan 0.000 0.554 43 Q N -0.718 119.037 119.800 -0.075 0.000 2.291 43 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 43 Q C 0.546 176.410 176.000 -0.226 0.000 0.976 43 Q CA 1.485 57.196 55.803 -0.152 0.000 0.875 43 Q CB -0.748 27.811 28.738 -0.297 0.000 0.927 43 Q HN 0.627 nan 8.270 nan 0.000 0.450 44 H N -0.151 118.970 119.070 0.085 0.000 2.539 44 H HA 0.196 4.752 4.556 -0.000 0.000 0.267 44 H C 0.278 175.648 175.328 0.070 0.000 0.982 44 H CA 0.296 56.382 56.048 0.063 0.000 1.146 44 H CB 0.744 30.532 29.762 0.042 0.000 1.382 44 H HN 0.029 nan 8.280 nan 0.000 0.577 45 V N 0.130 120.140 119.914 0.159 0.000 4.032 45 V HA -0.307 3.813 4.120 -0.000 0.000 0.231 45 V C -0.072 176.101 176.094 0.130 0.000 0.429 45 V CA 0.537 62.917 62.300 0.134 0.000 0.934 45 V CB -2.084 29.787 31.823 0.080 0.000 1.004 45 V HN 0.606 nan 8.190 nan 0.000 1.283 46 N N 1.111 119.902 118.700 0.153 0.000 2.518 46 N HA 0.622 5.362 4.740 -0.000 0.000 0.266 46 N C -0.213 175.372 175.510 0.126 0.000 1.196 46 N CA 0.161 53.278 53.050 0.113 0.000 0.947 46 N CB 1.270 39.821 38.487 0.107 0.000 1.098 46 N HN 0.567 nan 8.380 nan 0.000 0.450 47 L N 1.211 122.490 121.223 0.092 0.000 2.341 47 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 47 L C -0.673 176.241 176.870 0.073 0.000 1.009 47 L CA -1.127 53.776 54.840 0.105 0.000 0.819 47 L CB 1.803 43.910 42.059 0.079 0.000 1.323 47 L HN 0.211 nan 8.230 nan 0.000 0.425 48 L N 2.967 124.239 121.223 0.082 0.000 2.319 48 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 48 L C -1.202 175.701 176.870 0.056 0.000 1.005 48 L CA -0.025 54.848 54.840 0.054 0.000 0.828 48 L CB 1.232 43.318 42.059 0.045 0.000 1.227 48 L HN 0.413 nan 8.230 nan 0.000 0.415 49 L N 4.187 125.435 121.223 0.041 0.000 2.342 49 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 49 L C -0.223 176.666 176.870 0.031 0.000 1.008 49 L CA -0.688 54.175 54.840 0.038 0.000 0.818 49 L CB 2.155 44.233 42.059 0.032 0.000 1.296 49 L HN 0.581 nan 8.230 nan 0.000 0.427 50 E N 0.689 120.908 120.200 0.031 0.000 2.299 50 E HA 0.212 4.562 4.350 -0.000 0.000 0.265 50 E C -1.074 175.541 176.600 0.025 0.000 0.911 50 E CA -0.749 55.667 56.400 0.025 0.000 0.789 50 E CB 1.592 31.306 29.700 0.024 0.000 1.246 50 E HN 0.533 nan 8.360 nan 0.000 0.427 51 D N 0.121 120.534 120.400 0.023 0.000 2.751 51 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 51 D C -0.536 175.780 176.300 0.026 0.000 1.149 51 D CA 1.094 55.107 54.000 0.023 0.000 0.682 51 D CB -1.238 39.575 40.800 0.021 0.000 1.068 51 D HN 0.472 nan 8.370 nan 0.000 0.429 52 A N 0.647 123.484 122.820 0.028 0.000 2.287 52 A HA 0.569 4.889 4.320 -0.000 0.000 0.273 52 A C 0.689 178.298 177.584 0.041 0.000 1.091 52 A CA -0.049 52.008 52.037 0.032 0.000 0.817 52 A CB 0.853 19.870 19.000 0.029 0.000 1.069 52 A HN 0.276 nan 8.150 nan 0.000 0.492 53 E N 0.372 120.601 120.200 0.048 0.000 2.372 53 E HA 0.500 4.850 4.350 -0.000 0.000 0.279 53 E C -1.557 175.094 176.600 0.084 0.000 0.946 53 E CA -0.794 55.648 56.400 0.070 0.000 0.769 53 E CB 1.245 30.979 29.700 0.057 0.000 1.230 53 E HN 0.609 nan 8.360 nan 0.000 0.442 54 E N 1.354 121.633 120.200 0.132 0.000 2.214 54 E HA 0.426 4.776 4.350 -0.000 0.000 0.274 54 E C -0.807 175.908 176.600 0.191 0.000 0.977 54 E CA -0.971 55.514 56.400 0.141 0.000 0.827 54 E CB 1.646 31.424 29.700 0.131 0.000 1.130 54 E HN 0.315 nan 8.360 nan 0.000 0.394 55 I N 3.231 123.885 120.570 0.140 0.000 2.359 55 I HA 0.268 4.438 4.170 -0.000 0.000 0.284 55 I C -0.630 175.567 176.117 0.133 0.000 1.018 55 I CA 0.042 61.421 61.300 0.131 0.000 1.173 55 I CB 0.700 38.744 38.000 0.074 0.000 1.326 55 I HN 0.345 nan 8.210 nan 0.000 0.462 56 I N 5.483 126.181 120.570 0.214 0.000 2.410 56 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 56 I C -0.501 175.705 176.117 0.150 0.000 1.009 56 I CA -0.659 60.730 61.300 0.149 0.000 1.111 56 I CB 1.388 39.445 38.000 0.095 0.000 1.262 56 I HN 0.495 nan 8.210 nan 0.000 0.443 57 D N 5.569 126.010 120.400 0.068 0.000 2.689 57 D HA -0.200 4.440 4.640 -0.000 0.000 0.237 57 D C 1.180 177.513 176.300 0.055 0.000 1.148 57 D CA 1.544 55.575 54.000 0.052 0.000 0.656 57 D CB -0.840 39.993 40.800 0.055 0.000 1.050 57 D HN 1.162 nan 8.370 nan 0.000 0.426 58 G N -0.727 108.103 108.800 0.048 0.000 2.245 58 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 58 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 58 G C 0.283 175.197 174.900 0.023 0.000 0.985 58 G CA 0.428 45.547 45.100 0.032 0.000 0.625 58 G HN 0.486 nan 8.290 nan 0.000 0.536 59 N N 0.035 118.761 118.700 0.043 0.000 2.487 59 N HA 0.541 5.281 4.740 -0.000 0.000 0.292 59 N C -0.163 175.303 175.510 -0.073 0.000 1.108 59 N CA -0.257 52.767 53.050 -0.044 0.000 0.956 59 N CB 2.128 40.566 38.487 -0.081 0.000 1.176 59 N HN 0.098 nan 8.380 nan 0.000 0.484 60 V N 2.574 122.367 119.914 -0.202 0.000 2.407 60 V HA 0.275 4.395 4.120 -0.000 0.000 0.278 60 V C -0.951 174.943 176.094 -0.335 0.000 1.037 60 V CA -0.471 61.745 62.300 -0.140 0.000 0.900 60 V CB -0.017 31.761 31.823 -0.075 0.000 0.983 60 V HN 0.480 nan 8.190 nan 0.000 0.459 61 Y N 3.617 123.925 120.300 0.013 0.000 2.388 61 Y HA 0.421 4.971 4.550 -0.000 0.000 0.328 61 Y C 0.621 176.528 175.900 0.012 0.000 0.963 61 Y CA -0.961 57.146 58.100 0.013 0.000 1.240 61 Y CB 1.124 39.593 38.460 0.015 0.000 1.118 61 Y HN 0.479 nan 8.280 nan 0.000 0.484 62 K N 3.444 123.898 120.400 0.091 0.000 2.412 62 K HA 0.204 4.524 4.320 -0.000 0.000 0.281 62 K C 0.467 177.113 176.600 0.078 0.000 1.027 62 K CA -0.271 56.056 56.287 0.067 0.000 0.989 62 K CB 1.085 33.604 32.500 0.031 0.000 0.935 62 K HN 0.636 nan 8.250 nan 0.000 0.475 63 R N 1.417 121.954 120.500 0.062 0.000 2.342 63 R HA 0.150 4.490 4.340 -0.000 0.000 0.204 63 R C 1.158 177.478 176.300 0.033 0.000 0.882 63 R CA 0.666 56.795 56.100 0.049 0.000 1.041 63 R CB 0.426 30.751 30.300 0.043 0.000 1.188 63 R HN 1.036 nan 8.270 nan 0.000 0.598 64 G N 0.637 109.455 108.800 0.030 0.000 2.669 64 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.250 64 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.250 64 G C -0.383 174.530 174.900 0.021 0.000 1.247 64 G CA 0.011 45.125 45.100 0.023 0.000 0.958 64 G HN 0.182 nan 8.290 nan 0.000 0.559 65 T N 2.005 116.569 114.554 0.017 0.000 2.832 65 T HA 0.565 4.915 4.350 -0.000 0.000 0.296 65 T C 0.254 174.962 174.700 0.013 0.000 0.968 65 T CA 1.017 63.126 62.100 0.016 0.000 1.107 65 T CB 0.975 69.851 68.868 0.013 0.000 0.916 65 T HN 0.722 nan 8.240 nan 0.000 0.517 66 M N 3.432 123.041 119.600 0.014 0.000 2.371 66 M HA 0.496 4.976 4.480 -0.000 0.000 0.287 66 M C -1.967 174.340 176.300 0.011 0.000 1.149 66 M CA -0.774 54.532 55.300 0.009 0.000 0.929 66 M CB 1.719 34.324 32.600 0.008 0.000 1.683 66 M HN 0.310 nan 8.290 nan 0.000 0.470 67 V N 5.174 125.090 119.914 0.005 0.000 2.347 67 V HA 0.481 4.601 4.120 -0.000 0.000 0.280 67 V C -0.587 175.507 176.094 0.000 0.000 1.021 67 V CA -0.551 61.754 62.300 0.008 0.000 0.847 67 V CB 1.580 33.406 31.823 0.005 0.000 0.990 67 V HN 0.670 nan 8.190 nan 0.000 0.444 68 V N 6.027 125.946 119.914 0.008 0.000 2.459 68 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 68 V C 0.329 176.428 176.094 0.008 0.000 1.029 68 V CA -0.932 61.366 62.300 -0.003 0.000 0.874 68 V CB 1.712 33.534 31.823 -0.001 0.000 0.985 68 V HN 0.758 nan 8.190 nan 0.000 0.438 69 R N 2.731 123.227 120.500 -0.007 0.000 2.347 69 R HA 0.266 4.606 4.340 -0.000 0.000 0.304 69 R C 1.491 177.799 176.300 0.014 0.000 1.072 69 R CA 0.325 56.427 56.100 0.004 0.000 0.980 69 R CB 1.054 31.346 30.300 -0.013 0.000 0.986 69 R HN 0.991 nan 8.270 nan 0.000 0.448 70 G N 2.248 111.074 108.800 0.043 0.000 2.450 70 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.220 70 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.220 70 G C 1.119 176.042 174.900 0.037 0.000 1.130 70 G CA 0.326 45.459 45.100 0.055 0.000 0.760 70 G HN 0.727 nan 8.290 nan 0.000 0.557 71 E N 0.611 120.826 120.200 0.025 0.000 2.147 71 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 71 E C 1.783 178.387 176.600 0.006 0.000 1.005 71 E CA 1.349 57.756 56.400 0.012 0.000 0.810 71 E CB -0.125 29.572 29.700 -0.005 0.000 0.736 71 E HN 0.611 nan 8.360 nan 0.000 0.460 72 N N -0.694 118.003 118.700 -0.005 0.000 2.280 72 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 72 N C -0.614 174.884 175.510 -0.019 0.000 1.109 72 N CA -0.375 52.668 53.050 -0.012 0.000 0.855 72 N CB 1.056 39.528 38.487 -0.025 0.000 0.974 72 N HN -0.126 nan 8.380 nan 0.000 0.482 73 V N 1.661 121.567 119.914 -0.014 0.000 2.572 73 V HA 0.032 4.152 4.120 -0.000 0.000 0.291 73 V C 1.266 177.345 176.094 -0.025 0.000 1.039 73 V CA 0.168 62.449 62.300 -0.032 0.000 1.055 73 V CB 1.248 33.065 31.823 -0.010 0.000 0.969 73 V HN 0.271 nan 8.190 nan 0.000 0.482 74 L N 4.636 125.813 121.223 -0.076 0.000 2.185 74 L HA 0.300 4.640 4.340 -0.000 0.000 0.198 74 L C 0.375 177.291 176.870 0.078 0.000 1.079 74 L CA 0.957 55.779 54.840 -0.030 0.000 0.780 74 L CB 0.077 42.073 42.059 -0.105 0.000 0.955 74 L HN 0.736 nan 8.230 nan 0.000 0.462 75 F N -1.717 118.239 119.950 0.009 0.000 2.686 75 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 75 F C -1.368 174.430 175.800 -0.004 0.000 1.128 75 F CA -1.657 56.343 58.000 0.000 0.000 0.946 75 F CB 1.002 40.001 39.000 -0.001 0.000 1.336 75 F HN -0.346 nan 8.300 nan 0.000 0.457 76 I N 2.193 123.001 120.570 0.398 0.000 2.466 76 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 76 I C -0.801 175.459 176.117 0.237 0.000 1.026 76 I CA -0.522 60.925 61.300 0.244 0.000 1.078 76 I CB 1.261 39.305 38.000 0.073 0.000 1.249 76 I HN 0.773 nan 8.210 nan 0.000 0.429 77 S N 8.386 124.222 115.700 0.226 0.000 2.779 77 S HA 0.579 5.048 4.470 -0.000 0.000 0.293 77 S C -2.778 171.861 174.600 0.065 0.000 1.150 77 S CA -1.149 57.108 58.200 0.095 0.000 1.057 77 S CB 1.657 64.879 63.200 0.036 0.000 1.021 77 S HN 0.356 nan 8.310 nan 0.000 0.485 78 P HA 0.053 nan 4.420 nan 0.000 0.264 78 P C -0.241 177.071 177.300 0.021 0.000 1.193 78 P CA -0.122 62.990 63.100 0.020 0.000 0.763 78 P CB 0.432 32.134 31.700 0.004 0.000 0.810 79 V N 6.640 126.570 119.914 0.028 0.000 2.485 79 V HA 0.041 4.161 4.120 -0.000 0.000 0.287 79 V C -1.639 174.463 176.094 0.014 0.000 1.022 79 V CA -0.998 61.318 62.300 0.026 0.000 1.067 79 V CB -0.544 31.297 31.823 0.031 0.000 0.967 79 V HN 0.560 nan 8.190 nan 0.000 0.479 80 P HA 0.312 nan 4.420 nan 0.000 0.264 80 P C 0.588 177.890 177.300 0.004 0.000 1.193 80 P CA 1.472 64.572 63.100 0.001 0.000 0.763 80 P CB 0.208 31.905 31.700 -0.004 0.000 0.810 81 G N 0.000 108.802 108.800 0.003 0.000 0.000 81 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 81 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 81 G CA 0.000 45.102 45.100 0.004 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000