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 3ohc_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.577 174.600 -0.038 0.000 1.055 4 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 4 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 5 L N 2.323 123.525 121.223 -0.035 0.000 0.735 5 L HA -0.106 4.234 4.340 -0.000 0.000 0.364 5 L C 0.274 177.182 176.870 0.064 0.000 1.004 5 L CA 1.099 55.955 54.840 0.026 0.000 1.222 5 L CB -0.125 41.987 42.059 0.089 0.000 0.325 5 L HN 0.645 nan 8.230 nan 0.000 0.197 6 K N 1.436 121.869 120.400 0.055 0.000 2.611 6 K HA 0.151 4.471 4.320 -0.000 0.000 0.209 6 K C 1.034 177.660 176.600 0.043 0.000 1.658 6 K CA 0.005 56.319 56.287 0.046 0.000 1.080 6 K CB 0.322 32.838 32.500 0.027 0.000 1.430 6 K HN 0.367 nan 8.250 nan 0.000 0.596 7 K N 1.463 121.890 120.400 0.045 0.000 2.168 7 K HA 0.284 4.604 4.320 -0.000 0.000 0.201 7 K C 1.097 177.727 176.600 0.048 0.000 1.049 7 K CA 1.328 57.638 56.287 0.038 0.000 0.974 7 K CB -0.117 32.402 32.500 0.030 0.000 0.792 7 K HN 0.312 nan 8.250 nan 0.000 0.463 8 G N -1.336 107.509 108.800 0.076 0.000 2.735 8 G HA2 0.440 4.400 3.960 -0.000 0.000 0.301 8 G HA3 0.440 4.400 3.960 -0.000 0.000 0.301 8 G C -0.264 174.720 174.900 0.141 0.000 1.279 8 G CA -0.549 44.606 45.100 0.091 0.000 1.019 8 G HN -0.092 nan 8.290 nan 0.000 0.497 9 V N 0.123 120.093 119.914 0.093 0.000 3.380 9 V HA 0.140 4.260 4.120 -0.000 0.000 0.307 9 V C 1.048 176.969 176.094 -0.288 0.000 1.434 9 V CA 0.403 62.691 62.300 -0.019 0.000 1.075 9 V CB -1.592 30.150 31.823 -0.135 0.000 0.954 9 V HN 1.174 nan 8.190 nan 0.000 0.444 10 F N -0.952 118.997 119.950 -0.001 0.000 3.109 10 F HA -0.260 4.267 4.527 -0.000 0.000 0.278 10 F C 0.076 175.872 175.800 -0.007 0.000 0.890 10 F CA 0.565 58.566 58.000 0.001 0.000 0.972 10 F CB -2.146 36.859 39.000 0.009 0.000 1.070 10 F HN 0.113 nan 8.300 nan 0.000 0.578 11 V N 2.631 122.351 119.914 -0.324 0.000 2.455 11 V HA 0.210 4.330 4.120 -0.000 0.000 0.273 11 V C 0.555 176.547 176.094 -0.170 0.000 1.045 11 V CA -0.361 61.748 62.300 -0.317 0.000 0.976 11 V CB 0.326 31.963 31.823 -0.310 0.000 0.993 11 V HN 0.309 nan 8.190 nan 0.000 0.475 12 D N 4.765 125.061 120.400 -0.173 0.000 2.525 12 D HA 0.040 4.680 4.640 -0.000 0.000 0.235 12 D C 0.691 176.831 176.300 -0.267 0.000 1.137 12 D CA 0.538 54.390 54.000 -0.246 0.000 0.868 12 D CB 0.648 41.162 40.800 -0.476 0.000 1.180 12 D HN 0.591 nan 8.370 nan 0.000 0.465 13 D N 0.485 120.780 120.400 -0.176 0.000 2.325 13 D HA -0.053 4.587 4.640 -0.000 0.000 0.225 13 D C 1.025 177.305 176.300 -0.034 0.000 1.096 13 D CA 0.191 54.139 54.000 -0.087 0.000 0.844 13 D CB 0.150 40.939 40.800 -0.019 0.000 0.925 13 D HN 0.606 nan 8.370 nan 0.000 0.513 14 H N -0.940 118.132 119.070 0.003 0.000 2.549 14 H HA 0.155 4.711 4.556 -0.000 0.000 0.279 14 H C 1.374 176.705 175.328 0.005 0.000 1.018 14 H CA -0.339 55.713 56.048 0.006 0.000 1.175 14 H CB 0.607 30.381 29.762 0.018 0.000 1.485 14 H HN 0.029 nan 8.280 nan 0.000 0.543 15 L N 0.180 121.307 121.223 -0.159 0.000 2.349 15 L HA 0.043 4.383 4.340 -0.000 0.000 0.200 15 L C 2.155 178.973 176.870 -0.087 0.000 1.064 15 L CA 0.358 55.137 54.840 -0.101 0.000 0.821 15 L CB -0.540 41.434 42.059 -0.140 0.000 1.027 15 L HN 0.185 nan 8.230 nan 0.000 0.476 16 L N 0.407 121.572 121.223 -0.097 0.000 2.017 16 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 16 L C 2.539 179.374 176.870 -0.058 0.000 1.073 16 L CA 1.583 56.376 54.840 -0.079 0.000 0.745 16 L CB -0.773 41.241 42.059 -0.075 0.000 0.894 16 L HN 0.322 nan 8.230 nan 0.000 0.432 17 E N -0.346 119.833 120.200 -0.036 0.000 2.153 17 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 17 E C 1.990 178.575 176.600 -0.024 0.000 0.988 17 E CA 1.129 57.518 56.400 -0.018 0.000 0.811 17 E CB 0.163 29.869 29.700 0.010 0.000 0.746 17 E HN 0.184 nan 8.360 nan 0.000 0.466 18 K N -0.499 119.885 120.400 -0.027 0.000 2.314 18 K HA 0.048 4.368 4.320 -0.000 0.000 0.198 18 K C 1.378 177.923 176.600 -0.092 0.000 1.045 18 K CA 0.550 56.815 56.287 -0.036 0.000 0.988 18 K CB 0.629 33.126 32.500 -0.005 0.000 0.783 18 K HN 0.028 nan 8.250 nan 0.000 0.484 19 V N 0.408 120.247 119.914 -0.125 0.000 3.661 19 V HA 0.121 4.241 4.120 -0.000 0.000 0.271 19 V C 1.505 177.482 176.094 -0.196 0.000 1.315 19 V CA 0.221 62.384 62.300 -0.227 0.000 1.072 19 V CB 0.117 31.789 31.823 -0.252 0.000 0.830 19 V HN 0.131 nan 8.190 nan 0.000 0.443 20 L N 0.863 122.018 121.223 -0.112 0.000 2.341 20 L HA 0.009 4.349 4.340 -0.000 0.000 0.214 20 L C 2.436 179.270 176.870 -0.060 0.000 1.115 20 L CA 1.344 56.139 54.840 -0.075 0.000 0.820 20 L CB -0.066 41.962 42.059 -0.051 0.000 0.944 20 L HN 0.519 nan 8.230 nan 0.000 0.452 21 E N -0.411 119.751 120.200 -0.064 0.000 2.478 21 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 21 E C 1.818 178.386 176.600 -0.054 0.000 1.045 21 E CA 0.296 56.669 56.400 -0.046 0.000 0.868 21 E CB 0.265 29.944 29.700 -0.034 0.000 0.885 21 E HN 0.302 nan 8.360 nan 0.000 0.505 22 L N 1.116 122.279 121.223 -0.099 0.000 2.585 22 L HA 0.169 4.509 4.340 -0.000 0.000 0.226 22 L C 1.491 178.323 176.870 -0.062 0.000 1.113 22 L CA 0.589 55.362 54.840 -0.110 0.000 0.876 22 L CB -0.400 41.510 42.059 -0.248 0.000 1.072 22 L HN 0.270 nan 8.230 nan 0.000 0.468 23 N N 0.503 119.169 118.700 -0.056 0.000 2.412 23 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 23 N C 0.856 176.376 175.510 0.015 0.000 1.101 23 N CA 0.293 53.351 53.050 0.013 0.000 0.881 23 N CB 0.294 38.778 38.487 -0.005 0.000 0.969 23 N HN 0.163 nan 8.380 nan 0.000 0.459 24 A N 1.063 123.883 122.820 0.001 0.000 2.785 24 A HA 0.217 4.537 4.320 -0.000 0.000 0.294 24 A C 0.616 178.208 177.584 0.013 0.000 1.597 24 A CA -0.105 51.934 52.037 0.003 0.000 1.283 24 A CB -0.634 18.364 19.000 -0.004 0.000 1.088 24 A HN 0.488 nan 8.150 nan 0.000 0.568 25 K N 0.404 120.815 120.400 0.017 0.000 3.695 25 K HA -0.206 4.114 4.320 -0.000 0.000 0.416 25 K C 0.718 177.338 176.600 0.033 0.000 0.459 25 K CA 1.344 57.643 56.287 0.020 0.000 1.825 25 K CB -1.778 30.730 32.500 0.015 0.000 0.891 25 K HN 2.302 nan 8.250 nan 0.000 0.469 26 G N 1.926 110.758 108.800 0.052 0.000 2.943 26 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.250 26 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.250 26 G C -0.257 174.696 174.900 0.088 0.000 0.996 26 G CA 0.263 45.421 45.100 0.096 0.000 1.248 26 G HN 0.209 nan 8.290 nan 0.000 0.589 27 E N 0.728 120.984 120.200 0.094 0.000 4.213 27 E HA 0.461 4.811 4.350 -0.000 0.000 0.562 27 E C 1.913 178.567 176.600 0.090 0.000 0.538 27 E CA -0.033 56.407 56.400 0.068 0.000 3.571 27 E CB 0.280 30.004 29.700 0.040 0.000 2.299 27 E HN 0.338 nan 8.360 nan 0.000 0.416 28 K N 0.052 120.495 120.400 0.071 0.000 2.592 28 K HA 0.053 4.373 4.320 -0.000 0.000 0.241 28 K C 1.225 177.903 176.600 0.130 0.000 1.108 28 K CA 0.835 57.164 56.287 0.070 0.000 1.213 28 K CB -0.152 32.373 32.500 0.042 0.000 1.607 28 K HN 0.361 nan 8.250 nan 0.000 0.509 29 R N -1.236 119.324 120.500 0.099 0.000 2.068 29 R HA 0.189 4.529 4.340 -0.000 0.000 0.115 29 R C 0.316 176.638 176.300 0.037 0.000 0.829 29 R CA -0.116 56.059 56.100 0.125 0.000 2.308 29 R CB -1.089 29.271 30.300 0.100 0.000 1.371 29 R HN 0.221 nan 8.270 nan 0.000 0.490 30 L N 3.098 124.332 121.223 0.020 0.000 2.827 30 L HA 0.252 4.592 4.340 -0.000 0.000 0.280 30 L C -0.438 176.417 176.870 -0.025 0.000 1.122 30 L CA 0.471 55.309 54.840 -0.004 0.000 1.044 30 L CB 0.034 42.092 42.059 -0.002 0.000 1.402 30 L HN 0.412 nan 8.230 nan 0.000 0.467 31 I N 4.882 125.427 120.570 -0.043 0.000 2.730 31 I HA 0.413 4.583 4.170 -0.000 0.000 0.298 31 I C -1.229 174.828 176.117 -0.101 0.000 1.089 31 I CA -0.835 60.431 61.300 -0.058 0.000 1.041 31 I CB 1.753 39.722 38.000 -0.050 0.000 1.235 31 I HN 0.481 nan 8.210 nan 0.000 0.423 32 K N 4.416 124.736 120.400 -0.133 0.000 2.378 32 K HA 0.633 4.953 4.320 -0.000 0.000 0.252 32 K C -1.108 175.392 176.600 -0.166 0.000 0.931 32 K CA -0.681 55.430 56.287 -0.294 0.000 0.794 32 K CB 2.360 34.533 32.500 -0.545 0.000 1.181 32 K HN 0.626 nan 8.250 nan 0.000 0.425 33 T N 0.269 114.707 114.554 -0.193 0.000 2.802 33 T HA 0.364 4.714 4.350 -0.000 0.000 0.311 33 T C -1.193 173.548 174.700 0.069 0.000 1.405 33 T CA -0.589 61.577 62.100 0.109 0.000 1.016 33 T CB 0.806 69.781 68.868 0.178 0.000 1.352 33 T HN 0.675 nan 8.240 nan 0.000 0.498 34 W N 2.611 124.026 121.300 0.191 0.000 2.862 34 W HA 0.246 4.906 4.660 -0.000 0.000 0.426 34 W C 0.907 177.536 176.519 0.183 0.000 0.950 34 W CA -0.519 56.945 57.345 0.198 0.000 2.150 34 W CB 0.260 29.783 29.460 0.105 0.000 1.161 34 W HN 0.753 nan 8.180 nan 0.000 0.696 35 S N 0.365 116.266 115.700 0.336 0.000 3.700 35 S HA 0.154 4.624 4.470 -0.000 0.000 0.192 35 S C 0.950 175.659 174.600 0.183 0.000 1.430 35 S CA -0.708 57.638 58.200 0.243 0.000 0.999 35 S CB -0.280 63.020 63.200 0.167 0.000 1.411 35 S HN 0.402 nan 8.310 nan 0.000 0.491 36 R N 1.178 121.797 120.500 0.197 0.000 2.335 36 R HA 0.183 4.523 4.340 -0.000 0.000 0.223 36 R C 1.245 177.652 176.300 0.178 0.000 0.940 36 R CA -0.134 56.069 56.100 0.171 0.000 1.086 36 R CB -0.410 29.982 30.300 0.153 0.000 1.073 36 R HN 0.627 nan 8.270 nan 0.000 0.504 37 R N 0.106 120.722 120.500 0.194 0.000 2.254 37 R HA 0.143 4.483 4.340 -0.000 0.000 0.193 37 R C 0.586 177.099 176.300 0.355 0.000 0.929 37 R CA 0.296 56.535 56.100 0.233 0.000 1.038 37 R CB 0.215 30.639 30.300 0.207 0.000 1.009 37 R HN 0.158 nan 8.270 nan 0.000 0.512 38 S N 0.212 116.037 115.700 0.209 0.000 2.693 38 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 38 S C -0.045 174.529 174.600 -0.044 0.000 1.192 38 S CA -0.731 57.482 58.200 0.022 0.000 0.994 38 S CB 1.672 64.817 63.200 -0.092 0.000 1.012 38 S HN 0.076 nan 8.310 nan 0.000 0.550 39 T N 1.563 115.914 114.554 -0.337 0.000 2.882 39 T HA 0.420 4.770 4.350 -0.000 0.000 0.287 39 T C 0.210 174.840 174.700 -0.117 0.000 0.992 39 T CA -0.525 61.464 62.100 -0.185 0.000 1.076 39 T CB 0.287 68.965 68.868 -0.316 0.000 0.961 39 T HN 0.548 nan 8.240 nan 0.000 0.490 40 I N 2.899 123.451 120.570 -0.030 0.000 2.581 40 I HA 0.072 4.242 4.170 -0.000 0.000 0.285 40 I C 0.261 176.340 176.117 -0.065 0.000 1.129 40 I CA -0.345 60.929 61.300 -0.043 0.000 1.397 40 I CB 0.211 38.194 38.000 -0.028 0.000 1.399 40 I HN 0.260 nan 8.210 nan 0.000 0.537 41 V N 8.744 128.613 119.914 -0.076 0.000 2.583 41 V HA 0.158 4.278 4.120 -0.000 0.000 0.287 41 V C -1.788 174.277 176.094 -0.048 0.000 1.051 41 V CA -1.436 60.822 62.300 -0.070 0.000 1.010 41 V CB 0.531 32.309 31.823 -0.076 0.000 0.988 41 V HN 0.610 nan 8.190 nan 0.000 0.478 42 P HA 0.052 nan 4.420 nan 0.000 0.269 42 P C 0.728 178.017 177.300 -0.018 0.000 1.211 42 P CA 0.309 63.393 63.100 -0.027 0.000 0.781 42 P CB 0.379 32.065 31.700 -0.023 0.000 0.877 43 E N -0.207 119.986 120.200 -0.012 0.000 4.459 43 E HA -0.264 4.086 4.350 -0.000 0.000 0.312 43 E C 0.759 177.377 176.600 0.029 0.000 0.670 43 E CA 0.747 57.148 56.400 0.003 0.000 1.781 43 E CB -1.396 28.310 29.700 0.010 0.000 1.823 43 E HN 0.222 nan 8.360 nan 0.000 0.453 44 M N 1.626 121.247 119.600 0.035 0.000 2.748 44 M HA 0.064 4.544 4.480 -0.000 0.000 0.241 44 M C 0.483 176.784 176.300 0.002 0.000 1.080 44 M CA 0.848 56.215 55.300 0.112 0.000 1.068 44 M CB -0.283 32.334 32.600 0.030 0.000 1.536 44 M HN 0.274 nan 8.290 nan 0.000 0.540 45 V N -1.331 118.536 119.914 -0.078 0.000 2.617 45 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 45 V C 1.302 177.232 176.094 -0.273 0.000 1.040 45 V CA 0.332 62.540 62.300 -0.153 0.000 1.149 45 V CB -0.359 31.414 31.823 -0.083 0.000 0.914 45 V HN 0.729 nan 8.190 nan 0.000 0.487 46 G N 3.090 111.662 108.800 -0.380 0.000 2.284 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.230 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.230 46 G C 0.206 174.828 174.900 -0.463 0.000 1.021 46 G CA 0.301 45.158 45.100 -0.404 0.000 0.619 46 G HN 1.128 nan 8.290 nan 0.000 0.510 47 H N 2.969 121.886 119.070 -0.255 0.000 3.205 47 H HA 0.367 4.923 4.556 -0.000 0.000 0.262 47 H C 0.943 176.117 175.328 -0.257 0.000 1.333 47 H CA 0.874 56.803 56.048 -0.197 0.000 1.499 47 H CB -0.409 29.272 29.762 -0.135 0.000 1.609 47 H HN 0.514 nan 8.280 nan 0.000 0.498 48 T N 1.319 115.775 114.554 -0.162 0.000 2.784 48 T HA 0.249 4.599 4.350 -0.000 0.000 0.291 48 T C 0.562 175.218 174.700 -0.074 0.000 0.942 48 T CA -0.660 61.341 62.100 -0.165 0.000 1.161 48 T CB -0.365 68.465 68.868 -0.064 0.000 0.885 48 T HN 0.226 nan 8.240 nan 0.000 0.534 49 I N 2.842 123.364 120.570 -0.081 0.000 2.328 49 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 49 I C 0.667 176.768 176.117 -0.028 0.000 1.012 49 I CA -1.069 60.200 61.300 -0.051 0.000 1.195 49 I CB 0.778 38.749 38.000 -0.049 0.000 1.350 49 I HN 0.803 nan 8.210 nan 0.000 0.464 50 A N 6.373 129.173 122.820 -0.033 0.000 2.451 50 A HA 0.606 4.926 4.320 -0.000 0.000 0.266 50 A C 0.022 177.625 177.584 0.031 0.000 1.119 50 A CA -0.174 51.859 52.037 -0.006 0.000 0.786 50 A CB 0.081 19.049 19.000 -0.052 0.000 1.061 50 A HN 0.541 nan 8.150 nan 0.000 0.503 51 V N 2.944 122.910 119.914 0.086 0.000 2.715 51 V HA 0.291 4.411 4.120 -0.000 0.000 0.310 51 V C -0.575 175.571 176.094 0.088 0.000 1.054 51 V CA -0.629 61.729 62.300 0.098 0.000 0.928 51 V CB 1.564 33.437 31.823 0.084 0.000 1.007 51 V HN 0.789 nan 8.190 nan 0.000 0.437 52 Y N 4.209 124.408 120.300 -0.169 0.000 2.310 52 Y HA 0.332 4.882 4.550 -0.000 0.000 0.326 52 Y C 1.385 177.201 175.900 -0.140 0.000 1.151 52 Y CA -0.567 57.309 58.100 -0.374 0.000 1.195 52 Y CB 1.295 39.298 38.460 -0.761 0.000 1.210 52 Y HN 0.774 nan 8.280 nan 0.000 0.483 53 N N 2.039 120.426 118.700 -0.521 0.000 2.159 53 N HA 0.226 4.965 4.740 -0.000 0.000 0.217 53 N C 0.892 176.222 175.510 -0.300 0.000 1.223 53 N CA 0.626 53.509 53.050 -0.279 0.000 0.896 53 N CB 1.482 39.840 38.487 -0.216 0.000 1.064 53 N HN 0.891 nan 8.380 nan 0.000 0.518 54 G N 1.298 109.766 108.800 -0.554 0.000 2.391 54 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.204 54 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.204 54 G C 0.886 175.570 174.900 -0.359 0.000 1.012 54 G CA 0.481 45.432 45.100 -0.248 0.000 0.651 54 G HN 0.394 nan 8.290 nan 0.000 0.494 55 K N 0.654 120.718 120.400 -0.560 0.000 2.218 55 K HA 0.417 4.737 4.320 -0.000 0.000 0.214 55 K C 1.411 177.764 176.600 -0.410 0.000 1.033 55 K CA 1.574 57.661 56.287 -0.332 0.000 0.949 55 K CB -0.108 32.273 32.500 -0.198 0.000 0.993 55 K HN 0.706 nan 8.250 nan 0.000 0.464 56 Q N -1.652 117.825 119.800 -0.539 0.000 3.093 56 Q HA 0.356 4.696 4.340 -0.000 0.000 0.330 56 Q C -0.931 174.818 176.000 -0.418 0.000 0.947 56 Q CA -0.974 54.649 55.803 -0.299 0.000 0.801 56 Q CB 0.965 29.654 28.738 -0.081 0.000 1.470 56 Q HN 0.065 nan 8.270 nan 0.000 0.498 57 H N 1.211 120.277 119.070 -0.006 0.000 2.623 57 H HA 0.311 4.867 4.556 0.000 0.000 0.299 57 H C -0.586 174.718 175.328 -0.040 0.000 1.052 57 H CA -0.390 55.642 56.048 -0.026 0.000 1.231 57 H CB 1.450 31.190 29.762 -0.036 0.000 1.389 57 H HN 0.486 nan 8.280 nan 0.000 0.469 58 V N 3.051 122.994 119.914 0.048 0.000 2.415 58 V HA 0.189 4.309 4.120 -0.000 0.000 0.267 58 V C -2.030 174.095 176.094 0.052 0.000 1.042 58 V CA -1.728 60.594 62.300 0.036 0.000 1.000 58 V CB 0.873 32.705 31.823 0.015 0.000 1.015 58 V HN 0.484 nan 8.190 nan 0.000 0.478 59 P HA 0.113 nan 4.420 nan 0.000 0.238 59 P C 0.273 177.606 177.300 0.056 0.000 1.714 59 P CA 0.137 63.263 63.100 0.043 0.000 0.908 59 P CB 0.397 32.123 31.700 0.043 0.000 1.893 60 V N 1.704 121.650 119.914 0.054 0.000 2.763 60 V HA -0.036 4.084 4.120 -0.000 0.000 0.306 60 V C -0.013 176.117 176.094 0.061 0.000 1.059 60 V CA -0.167 62.175 62.300 0.069 0.000 1.138 60 V CB -0.147 31.719 31.823 0.073 0.000 0.940 60 V HN 0.185 nan 8.190 nan 0.000 0.489 61 Y N 5.651 125.931 120.300 -0.034 0.000 2.300 61 Y HA 0.558 5.108 4.550 -0.000 0.000 0.328 61 Y C -0.002 175.836 175.900 -0.105 0.000 1.270 61 Y CA -0.367 57.701 58.100 -0.053 0.000 1.352 61 Y CB 1.416 39.852 38.460 -0.041 0.000 1.286 61 Y HN 0.667 nan 8.280 nan 0.000 0.536 62 I N 3.431 123.658 120.570 -0.572 0.000 2.499 62 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 62 I C -0.678 175.261 176.117 -0.296 0.000 1.048 62 I CA 0.110 61.184 61.300 -0.376 0.000 1.062 62 I CB 1.839 39.631 38.000 -0.345 0.000 1.238 62 I HN 0.698 nan 8.210 nan 0.000 0.426 63 T N 3.735 118.236 114.554 -0.089 0.000 2.864 63 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 63 T C 0.878 175.567 174.700 -0.018 0.000 1.082 63 T CA -0.036 62.067 62.100 0.005 0.000 1.009 63 T CB 1.209 70.154 68.868 0.129 0.000 1.234 63 T HN 0.710 nan 8.240 nan 0.000 0.526 64 E N 1.116 121.319 120.200 0.006 0.000 2.204 64 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 64 E C 1.288 177.907 176.600 0.031 0.000 0.990 64 E CA 1.596 58.000 56.400 0.007 0.000 0.821 64 E CB -0.422 29.284 29.700 0.010 0.000 0.750 64 E HN 0.587 nan 8.360 nan 0.000 0.477 65 N N 1.424 120.152 118.700 0.047 0.000 2.091 65 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 65 N C 0.802 176.393 175.510 0.134 0.000 1.021 65 N CA 1.974 55.073 53.050 0.081 0.000 0.862 65 N CB -0.306 38.231 38.487 0.084 0.000 1.018 65 N HN 0.429 nan 8.380 nan 0.000 0.429 66 M N -0.558 119.107 119.600 0.108 0.000 2.088 66 M HA 0.421 4.901 4.480 -0.000 0.000 0.346 66 M C -0.565 175.803 176.300 0.113 0.000 1.111 66 M CA -0.292 55.133 55.300 0.207 0.000 1.017 66 M CB 1.678 34.244 32.600 -0.056 0.000 1.568 66 M HN -0.195 nan 8.290 nan 0.000 0.445 67 V N 2.853 122.863 119.914 0.160 0.000 4.178 67 V HA 0.231 4.351 4.120 -0.000 0.000 0.173 67 V C 1.985 178.076 176.094 -0.004 0.000 1.265 67 V CA 0.991 63.311 62.300 0.034 0.000 1.269 67 V CB -0.603 31.218 31.823 -0.003 0.000 1.466 67 V HN 0.950 nan 8.190 nan 0.000 0.573 68 G N 1.041 109.764 108.800 -0.128 0.000 2.527 68 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 68 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 68 G C 0.607 175.433 174.900 -0.123 0.000 1.117 68 G CA 0.579 45.584 45.100 -0.160 0.000 0.759 68 G HN 0.592 nan 8.290 nan 0.000 0.556 69 H N 0.439 119.618 119.070 0.183 0.000 2.607 69 H HA 0.285 4.841 4.556 -0.000 0.000 0.367 69 H C 0.234 175.722 175.328 0.266 0.000 1.181 69 H CA -0.208 55.986 56.048 0.243 0.000 1.402 69 H CB 0.880 30.866 29.762 0.374 0.000 1.474 69 H HN 0.013 nan 8.280 nan 0.000 0.596 70 K N 1.419 122.039 120.400 0.366 0.000 2.098 70 K HA 0.184 4.504 4.320 -0.000 0.000 0.244 70 K C 1.402 178.218 176.600 0.360 0.000 1.014 70 K CA -0.715 55.746 56.287 0.290 0.000 0.917 70 K CB 0.751 33.401 32.500 0.250 0.000 1.072 70 K HN 0.483 nan 8.250 nan 0.000 0.477 71 L N 1.211 122.586 121.223 0.254 0.000 2.650 71 L HA 0.005 4.345 4.340 -0.000 0.000 0.235 71 L C 1.677 178.686 176.870 0.232 0.000 1.149 71 L CA 0.559 55.551 54.840 0.253 0.000 0.887 71 L CB -0.424 41.718 42.059 0.139 0.000 1.021 71 L HN 0.828 nan 8.230 nan 0.000 0.441 72 G N -0.740 108.177 108.800 0.196 0.000 2.545 72 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.212 72 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.212 72 G C 1.357 176.286 174.900 0.048 0.000 1.144 72 G CA -0.112 45.059 45.100 0.119 0.000 0.813 72 G HN 0.313 nan 8.290 nan 0.000 0.531 73 E N 0.260 120.456 120.200 -0.007 0.000 2.031 73 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 73 E C 1.234 177.652 176.600 -0.302 0.000 0.994 73 E CA 0.756 57.005 56.400 -0.252 0.000 0.800 73 E CB -0.257 29.120 29.700 -0.538 0.000 0.752 73 E HN 0.524 nan 8.360 nan 0.000 0.447 74 F N 0.476 120.425 119.950 -0.001 0.000 2.703 74 F HA 0.198 4.725 4.527 0.000 0.000 0.299 74 F C 0.399 176.196 175.800 -0.005 0.000 1.229 74 F CA -0.106 57.888 58.000 -0.009 0.000 1.430 74 F CB 0.263 39.264 39.000 0.001 0.000 1.053 74 F HN -0.139 nan 8.300 nan 0.000 0.513 75 A N 1.281 124.151 122.820 0.084 0.000 2.446 75 A HA 0.530 4.850 4.320 -0.000 0.000 0.282 75 A C -2.679 174.900 177.584 -0.009 0.000 1.102 75 A CA -1.485 50.576 52.037 0.040 0.000 0.737 75 A CB 0.665 19.689 19.000 0.039 0.000 1.212 75 A HN -0.086 nan 8.150 nan 0.000 0.434 76 P HA 0.125 nan 4.420 nan 0.000 0.271 76 P C 0.903 178.177 177.300 -0.044 0.000 1.226 76 P CA 0.289 63.369 63.100 -0.033 0.000 0.765 76 P CB 1.123 32.806 31.700 -0.028 0.000 0.835 77 T N 1.578 116.109 114.554 -0.038 0.000 2.939 77 T HA 0.080 4.430 4.350 -0.000 0.000 0.254 77 T C 0.880 175.560 174.700 -0.034 0.000 1.041 77 T CA 0.272 62.346 62.100 -0.044 0.000 1.142 77 T CB 0.052 68.904 68.868 -0.026 0.000 0.874 77 T HN 0.298 nan 8.240 nan 0.000 0.452 78 R N 1.576 122.065 120.500 -0.017 0.000 2.598 78 R HA 0.587 4.927 4.340 -0.000 0.000 0.279 78 R C -0.637 175.672 176.300 0.015 0.000 0.984 78 R CA -0.556 55.544 56.100 0.001 0.000 0.999 78 R CB 1.208 31.515 30.300 0.012 0.000 1.114 78 R HN 0.180 nan 8.270 nan 0.000 0.493 79 T N 1.608 116.183 114.554 0.036 0.000 2.909 79 T HA 0.176 4.526 4.350 -0.000 0.000 0.286 79 T C -0.497 174.302 174.700 0.166 0.000 1.002 79 T CA -0.286 61.854 62.100 0.067 0.000 1.074 79 T CB 0.374 69.273 68.868 0.052 0.000 0.984 79 T HN 0.731 nan 8.240 nan 0.000 0.495 80 Y N 1.232 121.521 120.300 -0.018 0.000 3.402 80 Y HA -0.203 4.347 4.550 0.000 0.000 0.211 80 Y C -0.183 175.707 175.900 -0.016 0.000 1.681 80 Y CA -0.477 57.614 58.100 -0.015 0.000 1.562 80 Y CB -1.265 37.187 38.460 -0.013 0.000 1.579 80 Y HN 0.568 nan 8.280 nan 0.000 0.539 81 R N 1.194 121.615 120.500 -0.131 0.000 2.649 81 R HA 0.844 5.184 4.340 -0.000 0.000 0.270 81 R C 0.949 177.105 176.300 -0.239 0.000 1.105 81 R CA 0.282 56.295 56.100 -0.145 0.000 1.193 81 R CB 0.730 30.980 30.300 -0.083 0.000 1.120 81 R HN 0.762 nan 8.270 nan 0.000 0.561 82 G N 0.000 108.699 108.800 -0.169 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925