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 3dkn_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDFNQKIEQL KEFIEECRRV WLVLKKPTKD EYLAVAKVTA LGISLLGIIG DATA SEQUENCE YIIHVPATYI KGILK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.758 174.700 0.096 0.000 1.109 2 T CA 0.000 62.144 62.100 0.074 0.000 1.349 2 T CB 0.000 68.895 68.868 0.045 0.000 0.612 3 D N 1.125 121.579 120.400 0.090 0.000 2.170 3 D HA -0.104 4.535 4.640 -0.000 0.000 0.193 3 D C 1.696 178.060 176.300 0.107 0.000 1.004 3 D CA 1.426 55.475 54.000 0.081 0.000 0.860 3 D CB -0.250 40.596 40.800 0.076 0.000 0.931 3 D HN 0.233 nan 8.370 nan 0.000 0.448 4 F N 2.092 122.040 119.950 -0.003 0.000 2.091 4 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 4 F C 2.148 177.946 175.800 -0.003 0.000 1.103 4 F CA 1.318 59.315 58.000 -0.005 0.000 1.228 4 F CB -0.234 38.763 39.000 -0.005 0.000 0.984 4 F HN -0.079 nan 8.300 nan 0.000 0.477 5 N N 0.050 118.846 118.700 0.161 0.000 2.069 5 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 5 N C 1.876 177.381 175.510 -0.009 0.000 1.031 5 N CA 1.347 54.437 53.050 0.068 0.000 0.852 5 N CB -0.588 37.944 38.487 0.075 0.000 1.018 5 N HN 0.352 nan 8.380 nan 0.000 0.423 6 Q N 1.505 121.306 119.800 0.002 0.000 1.956 6 Q HA -0.123 4.217 4.340 -0.000 0.000 0.208 6 Q C 2.011 177.979 176.000 -0.054 0.000 0.998 6 Q CA 1.477 57.270 55.803 -0.016 0.000 0.855 6 Q CB -0.578 28.160 28.738 -0.000 0.000 0.928 6 Q HN 0.422 nan 8.270 nan 0.000 0.418 7 K N 0.190 120.536 120.400 -0.089 0.000 2.089 7 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 7 K C 2.247 178.746 176.600 -0.168 0.000 1.048 7 K CA 1.551 57.757 56.287 -0.134 0.000 0.926 7 K CB -0.426 31.959 32.500 -0.190 0.000 0.714 7 K HN 0.224 nan 8.250 nan 0.000 0.448 8 I N 1.167 121.599 120.570 -0.229 0.000 2.208 8 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 8 I C 2.123 178.183 176.117 -0.095 0.000 1.097 8 I CA 1.454 62.637 61.300 -0.196 0.000 1.363 8 I CB -0.333 37.554 38.000 -0.189 0.000 1.051 8 I HN 0.228 nan 8.210 nan 0.000 0.413 9 E N 0.476 120.639 120.200 -0.063 0.000 2.077 9 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 9 E C 2.248 178.837 176.600 -0.018 0.000 0.989 9 E CA 1.227 57.610 56.400 -0.028 0.000 0.800 9 E CB -0.087 29.605 29.700 -0.014 0.000 0.746 9 E HN 0.527 nan 8.360 nan 0.000 0.452 10 Q N 0.369 120.155 119.800 -0.022 0.000 2.016 10 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 10 Q C 2.408 178.423 176.000 0.026 0.000 0.978 10 Q CA 1.045 56.852 55.803 0.006 0.000 0.833 10 Q CB -0.144 28.596 28.738 0.003 0.000 0.895 10 Q HN 0.286 nan 8.270 nan 0.000 0.427 11 L N 0.891 122.100 121.223 -0.023 0.000 2.043 11 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 11 L C 2.315 179.199 176.870 0.022 0.000 1.075 11 L CA 1.497 56.320 54.840 -0.028 0.000 0.752 11 L CB -0.599 41.400 42.059 -0.101 0.000 0.891 11 L HN 0.254 nan 8.230 nan 0.000 0.432 12 K N -0.072 120.328 120.400 0.001 0.000 2.113 12 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 12 K C 1.951 178.577 176.600 0.044 0.000 1.047 12 K CA 1.567 57.862 56.287 0.012 0.000 0.928 12 K CB -0.099 32.400 32.500 -0.002 0.000 0.716 12 K HN 0.467 nan 8.250 nan 0.000 0.446 13 E N 0.154 120.388 120.200 0.056 0.000 2.015 13 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 13 E C 1.898 178.563 176.600 0.107 0.000 0.991 13 E CA 0.974 57.412 56.400 0.063 0.000 0.802 13 E CB -0.257 29.474 29.700 0.050 0.000 0.759 13 E HN 0.166 nan 8.360 nan 0.000 0.447 14 F N 2.204 122.142 119.950 -0.020 0.000 2.043 14 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 14 F C 2.178 177.969 175.800 -0.014 0.000 1.118 14 F CA 1.471 59.462 58.000 -0.015 0.000 1.202 14 F CB -0.494 38.495 39.000 -0.020 0.000 0.965 14 F HN -0.054 nan 8.300 nan 0.000 0.482 15 I N 0.167 120.994 120.570 0.429 0.000 2.181 15 I HA -0.360 3.810 4.170 -0.000 0.000 0.247 15 I C 2.377 178.567 176.117 0.121 0.000 1.081 15 I CA 2.116 63.564 61.300 0.247 0.000 1.340 15 I CB -0.580 37.477 38.000 0.094 0.000 1.036 15 I HN 0.268 nan 8.210 nan 0.000 0.417 16 E N 1.000 121.246 120.200 0.075 0.000 2.204 16 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 16 E C 1.866 178.471 176.600 0.008 0.000 0.989 16 E CA 1.177 57.596 56.400 0.032 0.000 0.824 16 E CB -0.007 29.706 29.700 0.021 0.000 0.756 16 E HN 0.241 nan 8.360 nan 0.000 0.477 17 E N -0.670 119.510 120.200 -0.034 0.000 2.150 17 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 17 E C 1.769 178.314 176.600 -0.090 0.000 0.985 17 E CA 0.866 57.196 56.400 -0.116 0.000 0.814 17 E CB -0.491 29.038 29.700 -0.286 0.000 0.752 17 E HN 0.371 nan 8.360 nan 0.000 0.466 18 C N 0.826 120.107 119.300 -0.031 0.000 2.432 18 C HA 0.001 4.461 4.460 -0.000 0.000 0.282 18 C C 2.292 177.343 174.990 0.101 0.000 1.388 18 C CA -0.073 58.976 59.018 0.052 0.000 1.777 18 C CB -0.706 27.115 27.740 0.134 0.000 1.882 18 C HN 0.325 nan 8.230 nan 0.000 0.520 19 R N 1.581 122.129 120.500 0.079 0.000 2.107 19 R HA -0.083 4.257 4.340 -0.000 0.000 0.223 19 R C 2.171 178.560 176.300 0.148 0.000 1.138 19 R CA 1.390 57.565 56.100 0.126 0.000 0.900 19 R CB -0.978 29.368 30.300 0.077 0.000 0.814 19 R HN 0.346 nan 8.270 nan 0.000 0.437 20 R N 0.553 121.099 120.500 0.077 0.000 2.228 20 R HA -0.128 4.212 4.340 -0.000 0.000 0.259 20 R C 2.183 178.515 176.300 0.053 0.000 1.183 20 R CA 1.082 57.213 56.100 0.051 0.000 1.002 20 R CB -1.248 29.060 30.300 0.014 0.000 0.879 20 R HN 0.160 nan 8.270 nan 0.000 0.467 21 V N -1.409 118.549 119.914 0.073 0.000 2.407 21 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 21 V C 1.483 177.648 176.094 0.118 0.000 1.041 21 V CA 1.104 63.447 62.300 0.072 0.000 1.040 21 V CB -0.417 31.446 31.823 0.066 0.000 0.671 21 V HN 0.392 nan 8.190 nan 0.000 0.455 22 W N -0.187 121.111 121.300 -0.004 0.000 1.663 22 W HA 0.367 5.027 4.660 -0.000 0.000 0.571 22 W C 0.532 177.051 176.519 0.001 0.000 2.004 22 W CA -0.128 57.218 57.345 0.003 0.000 2.260 22 W CB 0.076 29.541 29.460 0.010 0.000 2.488 22 W HN 0.024 nan 8.180 nan 0.000 0.814 23 L N 1.150 121.726 121.223 -1.078 0.000 3.548 23 L HA -0.244 4.096 4.340 -0.000 0.000 0.443 23 L C 0.337 176.582 176.870 -1.041 0.000 1.286 23 L CA 0.289 54.270 54.840 -1.431 0.000 0.863 23 L CB -2.170 39.747 42.059 -0.236 0.000 1.734 23 L HN 0.509 nan 8.230 nan 0.000 0.873 24 V N -4.977 114.194 119.914 -1.238 0.000 3.261 24 V HA 0.286 4.406 4.120 -0.000 0.000 0.212 24 V C 1.334 177.170 176.094 -0.430 0.000 1.381 24 V CA -0.141 61.805 62.300 -0.590 0.000 1.322 24 V CB 0.092 31.696 31.823 -0.365 0.000 1.188 24 V HN 0.174 nan 8.190 nan 0.000 0.520 25 L N 2.476 123.462 121.223 -0.396 0.000 3.605 25 L HA -0.140 4.200 4.340 -0.000 0.000 0.434 25 L C 0.392 177.210 176.870 -0.085 0.000 1.161 25 L CA 0.830 55.600 54.840 -0.118 0.000 0.727 25 L CB -0.092 42.008 42.059 0.068 0.000 1.020 25 L HN 0.488 nan 8.230 nan 0.000 0.781 26 K N 5.314 125.694 120.400 -0.035 0.000 2.266 26 K HA 0.226 4.546 4.320 -0.000 0.000 0.274 26 K C -0.351 176.256 176.600 0.011 0.000 1.090 26 K CA -0.365 55.910 56.287 -0.021 0.000 0.925 26 K CB 0.589 33.080 32.500 -0.014 0.000 1.225 26 K HN 0.242 nan 8.250 nan 0.000 0.458 27 K N 4.432 124.836 120.400 0.007 0.000 2.380 27 K HA 0.110 4.430 4.320 -0.000 0.000 0.267 27 K C -2.193 174.422 176.600 0.025 0.000 0.990 27 K CA -1.393 54.904 56.287 0.017 0.000 0.946 27 K CB 0.142 32.642 32.500 -0.001 0.000 0.937 27 K HN 0.438 nan 8.250 nan 0.000 0.491 28 P HA 0.134 nan 4.420 nan 0.000 0.288 28 P C -1.096 176.230 177.300 0.043 0.000 1.267 28 P CA -0.340 62.813 63.100 0.089 0.000 0.815 28 P CB 1.178 33.019 31.700 0.235 0.000 0.989 29 T N 3.214 117.806 114.554 0.063 0.000 2.767 29 T HA 0.101 4.451 4.350 -0.000 0.000 0.288 29 T C 1.139 175.881 174.700 0.069 0.000 0.963 29 T CA -0.463 61.658 62.100 0.037 0.000 1.019 29 T CB 0.868 69.752 68.868 0.027 0.000 0.923 29 T HN 0.237 nan 8.240 nan 0.000 0.468 30 K N 2.142 122.562 120.400 0.034 0.000 2.192 30 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 30 K C 1.463 178.124 176.600 0.101 0.000 1.046 30 K CA 2.048 58.372 56.287 0.062 0.000 0.937 30 K CB -0.375 32.140 32.500 0.025 0.000 0.734 30 K HN 0.557 nan 8.250 nan 0.000 0.473 31 D N -0.181 120.259 120.400 0.067 0.000 2.088 31 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 31 D C 1.938 178.278 176.300 0.066 0.000 0.983 31 D CA 1.323 55.356 54.000 0.055 0.000 0.846 31 D CB -0.546 40.275 40.800 0.034 0.000 0.992 31 D HN 0.412 nan 8.370 nan 0.000 0.448 32 E N -0.475 119.765 120.200 0.067 0.000 2.013 32 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 32 E C 2.258 178.906 176.600 0.081 0.000 1.018 32 E CA 1.071 57.507 56.400 0.060 0.000 0.834 32 E CB -0.437 29.298 29.700 0.058 0.000 0.770 32 E HN 0.297 nan 8.360 nan 0.000 0.459 33 Y N 1.290 121.590 120.300 0.001 0.000 2.029 33 Y HA -0.370 4.180 4.550 -0.000 0.000 0.269 33 Y C 2.124 178.025 175.900 0.001 0.000 1.201 33 Y CA 2.450 60.551 58.100 0.002 0.000 1.115 33 Y CB -0.618 37.843 38.460 0.003 0.000 0.945 33 Y HN 0.117 nan 8.280 nan 0.000 0.497 34 L N -0.282 121.047 121.223 0.176 0.000 1.951 34 L HA -0.366 3.974 4.340 -0.000 0.000 0.222 34 L C 2.871 179.713 176.870 -0.048 0.000 1.078 34 L CA 1.577 56.454 54.840 0.062 0.000 0.778 34 L CB -1.441 40.682 42.059 0.106 0.000 0.893 34 L HN 0.447 nan 8.230 nan 0.000 0.436 35 A N -0.244 122.568 122.820 -0.013 0.000 1.909 35 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 35 A C 2.250 179.796 177.584 -0.064 0.000 1.223 35 A CA 2.771 54.791 52.037 -0.028 0.000 0.658 35 A CB -1.275 17.718 19.000 -0.011 0.000 0.831 35 A HN 0.257 nan 8.150 nan 0.000 0.462 36 V N -0.503 119.355 119.914 -0.093 0.000 2.220 36 V HA -0.246 3.874 4.120 -0.000 0.000 0.242 36 V C 3.006 179.001 176.094 -0.165 0.000 1.041 36 V CA 2.365 64.592 62.300 -0.121 0.000 0.990 36 V CB -1.569 30.172 31.823 -0.137 0.000 0.634 36 V HN 0.745 nan 8.190 nan 0.000 0.452 37 A N -0.415 122.227 122.820 -0.297 0.000 2.117 37 A HA -0.359 3.961 4.320 -0.000 0.000 0.224 37 A C 2.177 179.668 177.584 -0.155 0.000 1.167 37 A CA 2.565 54.428 52.037 -0.290 0.000 0.664 37 A CB -0.670 18.036 19.000 -0.491 0.000 0.811 37 A HN 0.685 nan 8.150 nan 0.000 0.470 38 K N -1.215 119.113 120.400 -0.120 0.000 2.031 38 K HA -0.000 4.319 4.320 -0.000 0.000 0.205 38 K C 1.948 178.515 176.600 -0.056 0.000 1.049 38 K CA 1.144 57.390 56.287 -0.068 0.000 0.939 38 K CB -0.450 32.022 32.500 -0.047 0.000 0.717 38 K HN 0.317 nan 8.250 nan 0.000 0.438 39 V N 1.533 121.412 119.914 -0.058 0.000 2.427 39 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 39 V C 1.765 177.832 176.094 -0.045 0.000 1.051 39 V CA 2.132 64.406 62.300 -0.044 0.000 1.048 39 V CB -0.360 31.439 31.823 -0.040 0.000 0.666 39 V HN 0.357 nan 8.190 nan 0.000 0.456 40 T N 1.056 115.574 114.554 -0.060 0.000 2.580 40 T HA -0.212 4.138 4.350 -0.000 0.000 0.265 40 T C 2.037 176.709 174.700 -0.045 0.000 1.063 40 T CA 2.154 64.222 62.100 -0.055 0.000 1.170 40 T CB -0.840 67.984 68.868 -0.072 0.000 0.863 40 T HN 0.699 nan 8.240 nan 0.000 0.418 41 A N 1.998 124.788 122.820 -0.050 0.000 1.948 41 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 41 A C 2.279 179.843 177.584 -0.033 0.000 1.177 41 A CA 1.346 53.359 52.037 -0.040 0.000 0.636 41 A CB -0.926 18.050 19.000 -0.040 0.000 0.815 41 A HN 0.421 nan 8.150 nan 0.000 0.449 42 L N 0.067 121.271 121.223 -0.032 0.000 1.955 42 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 42 L C 2.400 179.257 176.870 -0.021 0.000 1.072 42 L CA 2.882 57.707 54.840 -0.024 0.000 0.755 42 L CB -1.822 40.223 42.059 -0.023 0.000 0.888 42 L HN 0.377 nan 8.230 nan 0.000 0.432 43 G N 0.075 108.862 108.800 -0.022 0.000 2.442 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 43 G C 1.725 176.614 174.900 -0.017 0.000 1.141 43 G CA 1.063 46.153 45.100 -0.017 0.000 0.763 43 G HN 0.515 nan 8.290 nan 0.000 0.554 44 I N 0.972 121.528 120.570 -0.023 0.000 2.127 44 I HA -0.195 3.975 4.170 -0.000 0.000 0.241 44 I C 2.975 179.076 176.117 -0.026 0.000 1.075 44 I CA 1.431 62.716 61.300 -0.025 0.000 1.334 44 I CB -0.409 37.573 38.000 -0.029 0.000 1.040 44 I HN 0.096 nan 8.210 nan 0.000 0.405 45 S N 0.804 116.487 115.700 -0.028 0.000 2.399 45 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 45 S C 1.880 176.469 174.600 -0.019 0.000 1.022 45 S CA 0.993 59.175 58.200 -0.032 0.000 0.983 45 S CB -0.367 62.814 63.200 -0.032 0.000 0.803 45 S HN 0.294 nan 8.310 nan 0.000 0.480 46 L N 1.686 122.902 121.223 -0.011 0.000 2.083 46 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 46 L C 1.766 178.639 176.870 0.004 0.000 1.083 46 L CA 1.654 56.493 54.840 -0.001 0.000 0.752 46 L CB -0.504 41.553 42.059 -0.003 0.000 0.899 46 L HN 0.284 nan 8.230 nan 0.000 0.433 47 L N -1.371 119.851 121.223 -0.001 0.000 2.341 47 L HA 0.077 4.417 4.340 -0.000 0.000 0.214 47 L C 2.335 179.208 176.870 0.005 0.000 1.115 47 L CA 0.651 55.492 54.840 0.003 0.000 0.820 47 L CB -1.015 41.042 42.059 -0.003 0.000 0.944 47 L HN 0.398 nan 8.230 nan 0.000 0.452 48 G N 0.404 109.201 108.800 -0.006 0.000 2.404 48 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.213 48 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.213 48 G C 1.563 176.471 174.900 0.015 0.000 1.189 48 G CA 0.193 45.284 45.100 -0.015 0.000 0.796 48 G HN 0.122 nan 8.290 nan 0.000 0.532 49 I N 0.873 121.453 120.570 0.017 0.000 2.068 49 I HA -0.283 3.887 4.170 -0.000 0.000 0.238 49 I C 2.756 178.956 176.117 0.138 0.000 1.046 49 I CA 1.351 62.698 61.300 0.079 0.000 1.306 49 I CB -0.248 37.787 38.000 0.059 0.000 1.023 49 I HN 0.156 nan 8.210 nan 0.000 0.399 50 I N 0.476 121.097 120.570 0.085 0.000 2.143 50 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 50 I C 2.563 178.741 176.117 0.101 0.000 1.068 50 I CA 1.885 63.232 61.300 0.079 0.000 1.326 50 I CB -1.080 36.949 38.000 0.049 0.000 1.028 50 I HN 0.393 nan 8.210 nan 0.000 0.412 51 G N -0.651 108.209 108.800 0.100 0.000 2.448 51 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 51 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 51 G C 1.509 176.530 174.900 0.201 0.000 1.127 51 G CA 0.561 45.729 45.100 0.113 0.000 0.766 51 G HN 0.311 nan 8.290 nan 0.000 0.552 52 Y N 1.359 121.688 120.300 0.048 0.000 2.092 52 Y HA -0.021 4.529 4.550 -0.000 0.000 0.282 52 Y C 2.699 178.644 175.900 0.075 0.000 1.126 52 Y CA 0.944 59.084 58.100 0.068 0.000 1.111 52 Y CB -0.613 37.868 38.460 0.035 0.000 0.987 52 Y HN 0.154 nan 8.280 nan 0.000 0.489 53 I N -0.149 120.489 120.570 0.113 0.000 2.229 53 I HA -0.400 3.770 4.170 -0.000 0.000 0.250 53 I C 2.013 178.121 176.117 -0.015 0.000 1.096 53 I CA 1.335 62.627 61.300 -0.013 0.000 1.358 53 I CB -0.455 37.568 38.000 0.039 0.000 1.047 53 I HN 0.291 nan 8.210 nan 0.000 0.422 54 I N -0.536 120.062 120.570 0.046 0.000 2.364 54 I HA -0.170 4.000 4.170 -0.000 0.000 0.241 54 I C 2.473 178.620 176.117 0.050 0.000 1.082 54 I CA 1.402 62.729 61.300 0.044 0.000 1.401 54 I CB -1.580 36.461 38.000 0.067 0.000 1.126 54 I HN 0.240 nan 8.210 nan 0.000 0.429 55 H N 1.431 120.511 119.070 0.015 0.000 2.610 55 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 55 H C 2.276 177.597 175.328 -0.012 0.000 1.035 55 H CA 2.816 58.878 56.048 0.023 0.000 1.123 55 H CB -0.462 29.340 29.762 0.067 0.000 1.447 55 H HN -0.094 nan 8.280 nan 0.000 0.659 56 V N 1.593 121.535 119.914 0.046 0.000 2.277 56 V HA -0.401 3.719 4.120 -0.000 0.000 0.256 56 V C -0.399 175.619 176.094 -0.127 0.000 1.069 56 V CA 3.124 65.370 62.300 -0.089 0.000 1.096 56 V CB -1.597 30.020 31.823 -0.345 0.000 0.741 56 V HN 0.655 nan 8.190 nan 0.000 0.470 57 P HA -0.177 nan 4.420 nan 0.000 0.214 57 P C 1.508 178.809 177.300 0.002 0.000 1.163 57 P CA 2.536 65.616 63.100 -0.034 0.000 0.883 57 P CB -0.280 31.387 31.700 -0.055 0.000 0.788 58 A N -0.702 122.080 122.820 -0.063 0.000 2.194 58 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 58 A C 2.104 179.619 177.584 -0.115 0.000 1.162 58 A CA 2.146 54.138 52.037 -0.075 0.000 0.674 58 A CB -1.642 17.309 19.000 -0.081 0.000 0.789 58 A HN 0.282 nan 8.150 nan 0.000 0.470 59 T N -2.589 111.873 114.554 -0.153 0.000 3.040 59 T HA 0.028 4.378 4.350 -0.000 0.000 0.252 59 T C 1.614 176.304 174.700 -0.016 0.000 1.064 59 T CA 0.787 62.803 62.100 -0.140 0.000 1.110 59 T CB -0.265 68.462 68.868 -0.235 0.000 0.921 59 T HN 0.573 nan 8.240 nan 0.000 0.480 60 Y N 1.945 122.183 120.300 -0.105 0.000 2.333 60 Y HA 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