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 3hov_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.457 55.300 0.262 0.000 0.988 1 M CB 0.000 32.737 32.600 0.229 0.000 1.302 2 I N 0.527 121.140 120.570 0.071 0.000 8.627 2 I HA -0.223 3.947 4.170 0.000 0.000 0.126 2 I C -0.004 175.833 176.117 -0.467 0.000 1.766 2 I CA 0.780 62.017 61.300 -0.105 0.000 2.166 2 I CB -0.585 37.377 38.000 -0.063 0.000 3.699 2 I HN 0.129 nan 8.210 nan 0.000 0.207 3 V N 6.883 126.493 119.914 -0.507 0.000 2.763 3 V HA 0.092 4.212 4.120 0.000 0.000 0.306 3 V C -1.770 174.079 176.094 -0.407 0.000 1.059 3 V CA -0.877 61.014 62.300 -0.682 0.000 1.138 3 V CB 0.373 31.975 31.823 -0.368 0.000 0.940 3 V HN 0.572 nan 8.190 nan 0.000 0.489 4 P HA 0.176 nan 4.420 nan 0.000 0.271 4 P C -0.373 176.869 177.300 -0.097 0.000 1.226 4 P CA -0.060 62.937 63.100 -0.172 0.000 0.765 4 P CB 0.561 32.144 31.700 -0.196 0.000 0.835 5 V N 6.148 126.042 119.914 -0.033 0.000 2.637 5 V HA 0.120 4.241 4.120 0.000 0.000 0.296 5 V C 0.709 176.809 176.094 0.010 0.000 1.046 5 V CA -0.060 62.234 62.300 -0.011 0.000 1.066 5 V CB -0.510 31.316 31.823 0.004 0.000 0.968 5 V HN 0.698 nan 8.190 nan 0.000 0.483 6 R N 1.471 121.971 120.500 -0.001 0.000 1.150 6 R HA -0.184 4.157 4.340 0.000 0.000 0.414 6 R C -0.186 176.112 176.300 -0.003 0.000 1.364 6 R CA 0.360 56.465 56.100 0.008 0.000 1.412 6 R CB -0.997 29.323 30.300 0.034 0.000 3.826 6 R HN 0.891 nan 8.270 nan 0.000 0.481 7 C N 4.379 123.661 119.300 -0.031 0.000 2.499 7 C HA 0.311 4.771 4.460 0.000 0.000 0.386 7 C C 2.025 177.061 174.990 0.078 0.000 1.293 7 C CA -0.556 58.406 59.018 -0.094 0.000 1.884 7 C CB -0.991 26.691 27.740 -0.096 0.000 2.509 7 C HN 0.652 nan 8.230 nan 0.000 0.566 8 F N 3.196 123.122 119.950 -0.041 0.000 2.063 8 F HA -0.232 4.295 4.527 0.000 0.000 0.298 8 F C 2.632 178.408 175.800 -0.039 0.000 1.105 8 F CA 1.661 59.638 58.000 -0.038 0.000 1.215 8 F CB -0.600 38.379 39.000 -0.035 0.000 0.972 8 F HN 0.698 nan 8.300 nan 0.000 0.483 9 S N -0.023 115.763 115.700 0.143 0.000 2.344 9 S HA -0.245 4.225 4.470 0.000 0.000 0.217 9 S C 1.841 176.449 174.600 0.012 0.000 1.033 9 S CA 1.608 59.836 58.200 0.045 0.000 1.017 9 S CB -0.695 62.494 63.200 -0.019 0.000 0.941 9 S HN 0.668 nan 8.310 nan 0.000 0.430 10 C N 0.587 119.881 119.300 -0.010 0.000 3.038 10 C HA 0.693 5.153 4.460 0.000 0.000 0.279 10 C C 1.808 176.798 174.990 -0.001 0.000 1.276 10 C CA -0.249 58.760 59.018 -0.015 0.000 1.697 10 C CB -0.689 27.029 27.740 -0.038 0.000 2.032 10 C HN 0.739 nan 8.230 nan 0.000 0.636 11 G N 1.463 110.272 108.800 0.016 0.000 2.196 11 G HA2 -0.333 3.627 3.960 0.000 0.000 0.268 11 G HA3 -0.333 3.627 3.960 0.000 0.000 0.268 11 G C 0.198 175.102 174.900 0.008 0.000 0.975 11 G CA 0.708 45.821 45.100 0.021 0.000 0.648 11 G HN 0.897 nan 8.290 nan 0.000 0.538 12 K N 1.214 121.611 120.400 -0.005 0.000 2.436 12 K HA 0.369 4.689 4.320 0.000 0.000 0.282 12 K C 1.419 178.015 176.600 -0.005 0.000 1.044 12 K CA -0.032 56.252 56.287 -0.006 0.000 1.028 12 K CB 0.352 32.845 32.500 -0.012 0.000 0.919 12 K HN 0.560 nan 8.250 nan 0.000 0.474 13 V N 2.643 122.558 119.914 0.003 0.000 2.832 13 V HA -0.090 4.030 4.120 0.000 0.000 0.299 13 V C 0.650 176.746 176.094 0.005 0.000 1.201 13 V CA 0.047 62.351 62.300 0.007 0.000 1.325 13 V CB 0.559 32.389 31.823 0.013 0.000 0.871 13 V HN 0.655 nan 8.190 nan 0.000 0.509 14 V N 2.931 122.847 119.914 0.003 0.000 3.686 14 V HA 0.250 4.370 4.120 0.000 0.000 0.299 14 V C 1.768 177.878 176.094 0.028 0.000 1.607 14 V CA 0.521 62.825 62.300 0.007 0.000 1.172 14 V CB 0.189 31.991 31.823 -0.034 0.000 0.972 14 V HN 1.041 nan 8.190 nan 0.000 0.442 15 G N 1.512 110.328 108.800 0.026 0.000 2.403 15 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 15 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 15 G C 1.038 175.992 174.900 0.089 0.000 1.154 15 G CA 1.405 46.527 45.100 0.037 0.000 0.784 15 G HN 0.678 nan 8.290 nan 0.000 0.538 16 D N 1.385 121.835 120.400 0.083 0.000 2.097 16 D HA -0.073 4.567 4.640 0.000 0.000 0.197 16 D C 1.964 178.346 176.300 0.137 0.000 0.984 16 D CA 0.866 54.925 54.000 0.098 0.000 0.826 16 D CB -0.551 40.289 40.800 0.067 0.000 0.973 16 D HN 0.182 nan 8.370 nan 0.000 0.460 17 K N -0.037 120.439 120.400 0.127 0.000 2.444 17 K HA -0.125 4.195 4.320 0.000 0.000 0.200 17 K C 1.504 178.244 176.600 0.233 0.000 1.045 17 K CA 0.759 57.133 56.287 0.144 0.000 0.934 17 K CB -0.454 32.113 32.500 0.112 0.000 0.756 17 K HN 0.450 nan 8.250 nan 0.000 0.477 18 W N 1.508 122.840 121.300 0.053 0.000 2.322 18 W HA -0.301 4.359 4.660 0.000 0.000 0.326 18 W C 1.493 178.090 176.519 0.130 0.000 1.224 18 W CA 1.591 58.987 57.345 0.085 0.000 1.257 18 W CB -0.193 29.323 29.460 0.094 0.000 1.174 18 W HN 0.148 nan 8.180 nan 0.000 0.460 19 E N 0.288 120.539 120.200 0.084 0.000 2.070 19 E HA -0.247 4.103 4.350 0.000 0.000 0.197 19 E C 2.250 178.778 176.600 -0.119 0.000 1.004 19 E CA 2.446 58.786 56.400 -0.101 0.000 0.805 19 E CB -0.504 29.223 29.700 0.045 0.000 0.744 19 E HN 0.142 nan 8.360 nan 0.000 0.451 20 S N 0.214 115.902 115.700 -0.019 0.000 2.359 20 S HA -0.261 4.209 4.470 0.000 0.000 0.223 20 S C 1.746 176.321 174.600 -0.041 0.000 1.039 20 S CA 1.643 59.834 58.200 -0.015 0.000 1.042 20 S CB -0.613 62.606 63.200 0.032 0.000 0.915 20 S HN 0.398 nan 8.310 nan 0.000 0.439 21 Y N 1.903 122.098 120.300 -0.175 0.000 2.114 21 Y HA -0.208 4.342 4.550 0.000 0.000 0.282 21 Y C 2.039 177.752 175.900 -0.313 0.000 1.165 21 Y CA 1.354 59.327 58.100 -0.213 0.000 1.148 21 Y CB -0.554 37.785 38.460 -0.202 0.000 0.972 21 Y HN 0.093 nan 8.280 nan 0.000 0.504 22 L N 0.930 121.926 121.223 -0.378 0.000 2.127 22 L HA -0.250 4.090 4.340 0.000 0.000 0.211 22 L C 1.939 178.615 176.870 -0.323 0.000 1.089 22 L CA 1.817 56.381 54.840 -0.460 0.000 0.757 22 L CB -1.167 40.569 42.059 -0.538 0.000 0.899 22 L HN 0.314 nan 8.230 nan 0.000 0.434 23 N N -0.876 117.680 118.700 -0.241 0.000 2.092 23 N HA -0.060 4.680 4.740 0.000 0.000 0.189 23 N C 1.670 177.072 175.510 -0.180 0.000 1.040 23 N CA 0.865 53.814 53.050 -0.169 0.000 0.845 23 N CB -0.267 38.153 38.487 -0.112 0.000 1.017 23 N HN 0.177 nan 8.380 nan 0.000 0.426 24 L N 0.576 121.687 121.223 -0.185 0.000 2.563 24 L HA -0.174 4.166 4.340 0.000 0.000 0.230 24 L C 1.417 178.148 176.870 -0.231 0.000 1.162 24 L CA 0.712 55.447 54.840 -0.176 0.000 0.812 24 L CB -0.542 41.423 42.059 -0.157 0.000 0.935 24 L HN 0.271 nan 8.230 nan 0.000 0.451 25 L N -1.793 119.250 121.223 -0.300 0.000 2.379 25 L HA -0.013 4.327 4.340 0.000 0.000 0.190 25 L C 2.521 179.276 176.870 -0.192 0.000 1.111 25 L CA 0.363 55.026 54.840 -0.295 0.000 0.820 25 L CB -0.575 41.226 42.059 -0.430 0.000 1.046 25 L HN 0.160 nan 8.230 nan 0.000 0.485 26 Q N 0.744 120.437 119.800 -0.178 0.000 1.990 26 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 26 Q C 1.870 177.812 176.000 -0.097 0.000 0.980 26 Q CA 2.033 57.763 55.803 -0.122 0.000 0.832 26 Q CB 0.208 28.881 28.738 -0.109 0.000 0.897 26 Q HN 0.437 nan 8.270 nan 0.000 0.427 27 E N 0.331 120.473 120.200 -0.097 0.000 2.004 27 E HA -0.161 4.189 4.350 0.000 0.000 0.193 27 E C 0.740 177.297 176.600 -0.072 0.000 0.985 27 E CA 1.352 57.708 56.400 -0.074 0.000 0.832 27 E CB -0.046 29.613 29.700 -0.068 0.000 0.787 27 E HN 0.221 nan 8.360 nan 0.000 0.466 28 D N 1.512 121.865 120.400 -0.078 0.000 2.389 28 D HA -0.057 4.583 4.640 0.000 0.000 0.250 28 D C -0.632 175.623 176.300 -0.075 0.000 1.136 28 D CA 0.466 54.424 54.000 -0.070 0.000 0.945 28 D CB -0.486 40.273 40.800 -0.069 0.000 0.890 28 D HN 0.291 nan 8.370 nan 0.000 0.525 29 E N 0.051 120.202 120.200 -0.082 0.000 1.666 29 E HA -0.239 4.111 4.350 0.000 0.000 0.166 29 E C -0.144 176.409 176.600 -0.078 0.000 1.213 29 E CA 0.053 56.405 56.400 -0.080 0.000 0.524 29 E CB -0.771 28.893 29.700 -0.060 0.000 1.037 29 E HN 0.505 nan 8.360 nan 0.000 0.270 30 L N 0.925 122.087 121.223 -0.101 0.000 2.421 30 L HA 0.373 4.713 4.340 0.000 0.000 0.267 30 L C 0.584 177.394 176.870 -0.099 0.000 1.036 30 L CA -0.988 53.798 54.840 -0.090 0.000 0.829 30 L CB 0.781 42.783 42.059 -0.096 0.000 1.437 30 L HN 0.186 nan 8.230 nan 0.000 0.488 31 D N -1.162 119.192 120.400 -0.076 0.000 2.185 31 D HA 0.160 4.800 4.640 0.000 0.000 0.247 31 D C 0.235 176.502 176.300 -0.055 0.000 1.027 31 D CA -0.500 53.464 54.000 -0.061 0.000 0.861 31 D CB 1.862 42.644 40.800 -0.031 0.000 1.202 31 D HN 0.375 nan 8.370 nan 0.000 0.453 32 E N 1.993 122.168 120.200 -0.042 0.000 2.095 32 E HA -0.208 4.142 4.350 0.000 0.000 0.212 32 E C 2.158 178.812 176.600 0.090 0.000 1.044 32 E CA 2.365 58.791 56.400 0.043 0.000 0.857 32 E CB -0.798 28.976 29.700 0.123 0.000 0.764 32 E HN 0.786 nan 8.360 nan 0.000 0.462 33 G N -0.606 108.230 108.800 0.060 0.000 2.545 33 G HA2 -0.358 3.602 3.960 0.000 0.000 0.222 33 G HA3 -0.358 3.602 3.960 0.000 0.000 0.222 33 G C 1.677 176.607 174.900 0.050 0.000 1.126 33 G CA 1.784 46.917 45.100 0.055 0.000 0.754 33 G HN 0.310 nan 8.290 nan 0.000 0.583 34 T N 1.057 115.627 114.554 0.027 0.000 2.814 34 T HA 0.248 4.598 4.350 0.000 0.000 0.254 34 T C 2.864 177.580 174.700 0.026 0.000 1.037 34 T CA 1.191 63.301 62.100 0.017 0.000 1.143 34 T CB -0.469 68.395 68.868 -0.007 0.000 0.866 34 T HN 0.377 nan 8.240 nan 0.000 0.431 35 A N 1.595 124.416 122.820 0.002 0.000 1.971 35 A HA -0.136 4.184 4.320 0.000 0.000 0.222 35 A C 2.262 179.921 177.584 0.125 0.000 1.182 35 A CA 1.528 53.565 52.037 -0.001 0.000 0.649 35 A CB -1.061 17.832 19.000 -0.178 0.000 0.818 35 A HN 0.485 nan 8.150 nan 0.000 0.458 36 L N -1.139 120.192 121.223 0.181 0.000 2.005 36 L HA -0.146 4.194 4.340 0.000 0.000 0.207 36 L C 2.892 179.821 176.870 0.098 0.000 1.072 36 L CA 1.557 56.501 54.840 0.173 0.000 0.744 36 L CB -0.716 41.435 42.059 0.154 0.000 0.895 36 L HN 0.339 nan 8.230 nan 0.000 0.433 37 S N -0.437 115.306 115.700 0.072 0.000 2.383 37 S HA -0.253 4.217 4.470 0.000 0.000 0.229 37 S C 2.038 176.664 174.600 0.043 0.000 1.030 37 S CA 1.596 59.827 58.200 0.050 0.000 1.002 37 S CB -0.313 62.910 63.200 0.038 0.000 0.829 37 S HN 0.302 nan 8.310 nan 0.000 0.467 38 R N 0.995 121.519 120.500 0.041 0.000 2.081 38 R HA 0.019 4.359 4.340 0.000 0.000 0.235 38 R C 1.649 177.971 176.300 0.038 0.000 1.131 38 R CA 1.208 57.326 56.100 0.030 0.000 0.960 38 R CB -0.313 29.997 30.300 0.018 0.000 0.856 38 R HN 0.357 nan 8.270 nan 0.000 0.436 39 L N -0.183 121.075 121.223 0.058 0.000 2.610 39 L HA 0.196 4.536 4.340 0.000 0.000 0.232 39 L C 1.164 178.062 176.870 0.047 0.000 1.149 39 L CA 0.541 55.417 54.840 0.060 0.000 0.872 39 L CB 0.088 42.203 42.059 0.093 0.000 0.992 39 L HN 0.662 nan 8.230 nan 0.000 0.447 40 G N 0.314 109.138 108.800 0.041 0.000 2.159 40 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 40 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 40 G C 0.280 175.198 174.900 0.031 0.000 0.977 40 G CA -0.291 44.828 45.100 0.032 0.000 0.652 40 G HN 0.262 nan 8.290 nan 0.000 0.531 41 L N 1.149 122.395 121.223 0.038 0.000 2.401 41 L HA 0.233 4.573 4.340 0.000 0.000 0.283 41 L C 1.758 178.651 176.870 0.040 0.000 1.151 41 L CA -0.264 54.595 54.840 0.032 0.000 0.942 41 L CB 0.664 42.743 42.059 0.032 0.000 1.283 41 L HN 0.178 nan 8.230 nan 0.000 0.442 42 K N 4.395 124.815 120.400 0.034 0.000 1.986 42 K HA 0.007 4.327 4.320 0.000 0.000 0.215 42 K C 0.897 177.540 176.600 0.072 0.000 1.033 42 K CA 0.437 56.752 56.287 0.046 0.000 0.962 42 K CB 0.206 32.727 32.500 0.035 0.000 0.755 42 K HN 0.519 nan 8.250 nan 0.000 0.444 43 R N 1.201 121.736 120.500 0.059 0.000 2.641 43 R HA -0.038 4.302 4.340 0.000 0.000 0.269 43 R C 1.610 177.979 176.300 0.115 0.000 1.074 43 R CA 0.113 56.279 56.100 0.110 0.000 1.133 43 R CB -0.657 29.623 30.300 -0.033 0.000 1.029 43 R HN 0.527 nan 8.270 nan 0.000 0.488 44 Y N -0.107 120.193 120.300 0.001 0.000 2.283 44 Y HA -0.299 4.251 4.550 0.000 0.000 0.285 44 Y C 2.367 178.258 175.900 -0.015 0.000 1.176 44 Y CA 0.936 59.034 58.100 -0.004 0.000 1.229 44 Y CB -1.219 37.242 38.460 0.002 0.000 0.975 44 Y HN 0.680 nan 8.280 nan 0.000 0.537 45 C N -0.479 118.694 119.300 -0.212 0.000 2.411 45 C HA -0.156 4.304 4.460 0.000 0.000 0.279 45 C C 2.433 177.360 174.990 -0.104 0.000 1.288 45 C CA 0.309 59.224 59.018 -0.171 0.000 1.764 45 C CB -1.745 25.857 27.740 -0.231 0.000 1.974 45 C HN 0.755 nan 8.230 nan 0.000 0.498 46 C N 0.029 119.284 119.300 -0.075 0.000 2.524 46 C HA 0.133 4.593 4.460 0.000 0.000 0.284 46 C C 3.078 178.042 174.990 -0.044 0.000 1.346 46 C CA 0.467 59.446 59.018 -0.064 0.000 1.739 46 C CB -1.129 26.588 27.740 -0.039 0.000 2.119 46 C HN 0.616 nan 8.230 nan 0.000 0.501 47 R N 1.747 122.251 120.500 0.006 0.000 2.080 47 R HA -0.179 4.162 4.340 0.000 0.000 0.236 47 R C 2.371 178.673 176.300 0.005 0.000 1.137 47 R CA 2.078 58.193 56.100 0.026 0.000 0.943 47 R CB -0.395 29.954 30.300 0.081 0.000 0.846 47 R HN 0.598 nan 8.270 nan 0.000 0.431 48 R N 0.329 120.843 120.500 0.023 0.000 2.139 48 R HA -0.155 4.186 4.340 0.000 0.000 0.243 48 R C 1.929 178.195 176.300 -0.058 0.000 1.145 48 R CA 1.723 57.828 56.100 0.007 0.000 0.976 48 R CB -0.616 29.704 30.300 0.033 0.000 0.866 48 R HN 0.100 nan 8.270 nan 0.000 0.449 49 M N 0.446 119.976 119.600 -0.117 0.000 2.065 49 M HA -0.028 4.452 4.480 0.000 0.000 0.259 49 M C 1.852 178.069 176.300 -0.139 0.000 1.071 49 M CA 1.633 56.807 55.300 -0.211 0.000 1.109 49 M CB -0.203 32.240 32.600 -0.261 0.000 1.313 49 M HN 0.219 nan 8.290 nan 0.000 0.408 50 I N -0.555 119.949 120.570 -0.109 0.000 2.277 50 I HA -0.158 4.012 4.170 0.000 0.000 0.243 50 I C 2.250 178.289 176.117 -0.129 0.000 1.094 50 I CA 0.849 62.085 61.300 -0.106 0.000 1.393 50 I CB -1.504 36.364 38.000 -0.220 0.000 1.078 50 I HN 0.326 nan 8.210 nan 0.000 0.417 51 L N 0.717 121.869 121.223 -0.118 0.000 2.263 51 L HA -0.185 4.156 4.340 0.000 0.000 0.216 51 L C 1.923 178.822 176.870 0.048 0.000 1.111 51 L CA 2.035 56.869 54.840 -0.011 0.000 0.773 51 L CB -0.919 41.165 42.059 0.042 0.000 0.906 51 L HN 0.166 nan 8.230 nan 0.000 0.439 52 T N -2.429 112.142 114.554 0.029 0.000 2.990 52 T HA 0.051 4.401 4.350 0.000 0.000 0.249 52 T C 0.607 175.345 174.700 0.063 0.000 1.039 52 T CA -0.081 62.045 62.100 0.044 0.000 1.036 52 T CB -0.411 68.472 68.868 0.025 0.000 0.994 52 T HN 0.518 nan 8.240 nan 0.000 0.489 53 H N 1.756 120.784 119.070 -0.069 0.000 3.064 53 H HA 0.164 4.720 4.556 0.000 0.000 0.329 53 H C -0.989 174.288 175.328 -0.085 0.000 1.020 53 H CA 0.142 56.108 56.048 -0.136 0.000 1.402 53 H CB 0.431 30.005 29.762 -0.315 0.000 1.379 53 H HN -0.044 nan 8.280 nan 0.000 0.594 54 V N 5.955 125.826 119.914 -0.071 0.000 2.257 54 V HA -0.050 4.070 4.120 0.000 0.000 0.269 54 V C 0.220 176.141 176.094 -0.289 0.000 1.040 54 V CA -0.498 61.684 62.300 -0.197 0.000 0.813 54 V CB 0.678 32.490 31.823 -0.019 0.000 1.065 54 V HN 0.834 nan 8.190 nan 0.000 0.457 55 D N 3.648 123.632 120.400 -0.693 0.000 2.750 55 D HA 0.030 4.670 4.640 0.000 0.000 0.225 55 D C 1.392 177.654 176.300 -0.064 0.000 1.067 55 D CA 0.379 54.186 54.000 -0.322 0.000 1.223 55 D CB -0.004 40.611 40.800 -0.308 0.000 1.143 55 D HN 0.545 nan 8.370 nan 0.000 0.460 56 L N 1.213 122.414 121.223 -0.037 0.000 2.079 56 L HA -0.187 4.153 4.340 0.000 0.000 0.210 56 L C 2.419 179.149 176.870 -0.234 0.000 1.081 56 L CA 0.661 55.373 54.840 -0.214 0.000 0.752 56 L CB -0.471 41.414 42.059 -0.291 0.000 0.896 56 L HN 0.500 nan 8.230 nan 0.000 0.433 57 I N -0.040 120.633 120.570 0.172 0.000 2.290 57 I HA -0.364 3.806 4.170 0.000 0.000 0.253 57 I C 2.483 178.726 176.117 0.210 0.000 1.112 57 I CA 1.440 62.988 61.300 0.412 0.000 1.377 57 I CB -0.032 38.136 38.000 0.280 0.000 1.060 57 I HN 0.368 nan 8.210 nan 0.000 0.428 58 E N 1.345 121.592 120.200 0.079 0.000 2.051 58 E HA -0.226 4.124 4.350 0.000 0.000 0.192 58 E C 2.093 178.703 176.600 0.016 0.000 0.991 58 E CA 1.381 57.817 56.400 0.060 0.000 0.799 58 E CB -0.257 29.471 29.700 0.048 0.000 0.748 58 E HN 0.643 nan 8.360 nan 0.000 0.449 59 K N -0.010 120.334 120.400 -0.093 0.000 2.148 59 K HA -0.074 4.246 4.320 0.000 0.000 0.204 59 K C 2.211 178.826 176.600 0.025 0.000 1.050 59 K CA 0.705 56.922 56.287 -0.117 0.000 0.942 59 K CB -0.372 31.997 32.500 -0.219 0.000 0.724 59 K HN 0.080 nan 8.250 nan 0.000 0.446 60 F N 1.869 121.924 119.950 0.174 0.000 2.102 60 F HA -0.094 4.433 4.527 0.000 0.000 0.298 60 F C 2.363 178.329 175.800 0.277 0.000 1.105 60 F CA 0.746 58.904 58.000 0.262 0.000 1.239 60 F CB -1.035 38.044 39.000 0.131 0.000 0.991 60 F HN -0.134 nan 8.300 nan 0.000 0.474 61 L N -0.380 121.050 121.223 0.345 0.000 2.129 61 L HA -0.206 4.134 4.340 0.000 0.000 0.212 61 L C 2.036 178.999 176.870 0.155 0.000 1.087 61 L CA 1.074 56.042 54.840 0.213 0.000 0.757 61 L CB -0.409 41.737 42.059 0.146 0.000 0.896 61 L HN 0.000 nan 8.230 nan 0.000 0.434 62 R N -1.319 119.233 120.500 0.087 0.000 2.858 62 R HA -0.095 4.245 4.340 0.000 0.000 0.228 62 R C 0.805 176.991 176.300 -0.190 0.000 1.471 62 R CA 0.324 56.388 56.100 -0.059 0.000 1.342 62 R CB -0.066 30.151 30.300 -0.138 0.000 1.152 62 R HN 0.321 nan 8.270 nan 0.000 0.521 63 Y N -1.881 118.458 120.300 0.065 0.000 2.453 63 Y HA 0.247 4.797 4.550 0.000 0.000 0.273 63 Y C 1.463 177.388 175.900 0.041 0.000 1.130 63 Y CA 0.573 58.708 58.100 0.057 0.000 1.271 63 Y CB 0.407 38.913 38.460 0.075 0.000 1.253 63 Y HN 0.226 nan 8.280 nan 0.000 0.512 64 N N -2.045 116.778 118.700 0.206 0.000 2.632 64 N HA 0.031 4.771 4.740 0.000 0.000 0.392 64 N C -2.391 173.171 175.510 0.087 0.000 0.604 64 N CA 0.242 53.362 53.050 0.117 0.000 1.967 64 N CB -0.790 37.762 38.487 0.108 0.000 0.808 64 N HN 0.116 nan 8.380 nan 0.000 2.020 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.128 63.100 0.047 0.000 0.000 65 P CB 0.000 31.721 31.700 0.034 0.000 0.000