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 3cqz_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 0.000 176.382 176.300 0.137 0.000 1.140 1 M CA 0.000 55.416 55.300 0.194 0.000 0.988 1 M CB 0.000 32.766 32.600 0.277 0.000 1.302 2 I N 0.378 121.010 120.570 0.103 0.000 3.108 2 I HA 0.479 4.649 4.170 -0.000 0.000 0.312 2 I C -0.159 175.717 176.117 -0.402 0.000 1.095 2 I CA -1.641 59.619 61.300 -0.066 0.000 1.000 2 I CB 1.959 39.914 38.000 -0.075 0.000 1.229 2 I HN -0.192 nan 8.210 nan 0.000 0.454 3 V N 2.206 121.613 119.914 -0.846 0.000 2.644 3 V HA -0.025 4.095 4.120 -0.000 0.000 0.303 3 V C -2.184 173.641 176.094 -0.449 0.000 1.058 3 V CA -0.781 60.967 62.300 -0.920 0.000 1.228 3 V CB -1.199 30.305 31.823 -0.532 0.000 0.861 3 V HN 0.557 nan 8.190 nan 0.000 0.484 4 P HA 0.189 nan 4.420 nan 0.000 0.271 4 P C 1.031 178.211 177.300 -0.200 0.000 1.218 4 P CA -0.279 62.682 63.100 -0.232 0.000 0.780 4 P CB 0.812 32.332 31.700 -0.301 0.000 0.901 5 V N 1.988 121.834 119.914 -0.114 0.000 2.255 5 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 5 V C 1.207 177.245 176.094 -0.093 0.000 1.051 5 V CA 1.761 64.014 62.300 -0.079 0.000 1.018 5 V CB -0.667 31.134 31.823 -0.036 0.000 0.641 5 V HN 0.575 nan 8.190 nan 0.000 0.445 6 R N -0.850 119.590 120.500 -0.100 0.000 2.803 6 R HA 0.414 4.754 4.340 -0.000 0.000 0.276 6 R C -0.642 175.533 176.300 -0.208 0.000 0.978 6 R CA -0.620 55.417 56.100 -0.105 0.000 0.939 6 R CB 1.063 31.339 30.300 -0.039 0.000 1.179 6 R HN 0.370 nan 8.270 nan 0.000 0.472 7 C N 3.187 122.373 119.300 -0.191 0.000 2.633 7 C HA 0.125 4.585 4.460 -0.000 0.000 0.415 7 C C 1.852 176.773 174.990 -0.114 0.000 1.393 7 C CA -0.323 58.550 59.018 -0.242 0.000 1.700 7 C CB -1.601 26.056 27.740 -0.138 0.000 2.541 7 C HN 0.829 nan 8.230 nan 0.000 0.603 8 F N 3.122 123.062 119.950 -0.016 0.000 2.120 8 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 8 F C 2.586 178.379 175.800 -0.011 0.000 1.095 8 F CA 1.830 59.824 58.000 -0.011 0.000 1.249 8 F CB -0.225 38.773 39.000 -0.003 0.000 0.995 8 F HN 0.673 nan 8.300 nan 0.000 0.480 9 S N -1.373 114.424 115.700 0.162 0.000 2.478 9 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 9 S C 1.479 176.100 174.600 0.034 0.000 1.008 9 S CA 0.909 59.162 58.200 0.088 0.000 0.928 9 S CB -0.152 63.087 63.200 0.064 0.000 0.781 9 S HN 0.641 nan 8.310 nan 0.000 0.518 10 C N -2.104 117.203 119.300 0.013 0.000 4.049 10 C HA 0.712 5.172 4.460 -0.000 0.000 0.493 10 C C 1.635 176.619 174.990 -0.009 0.000 1.535 10 C CA 0.074 59.087 59.018 -0.009 0.000 2.218 10 C CB 0.078 27.797 27.740 -0.035 0.000 3.323 10 C HN 0.529 nan 8.230 nan 0.000 0.654 11 G N 1.544 110.337 108.800 -0.012 0.000 2.159 11 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.227 11 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.227 11 G C -0.062 174.821 174.900 -0.029 0.000 0.986 11 G CA 0.277 45.369 45.100 -0.013 0.000 0.651 11 G HN 0.808 nan 8.290 nan 0.000 0.523 12 K N 0.735 121.110 120.400 -0.042 0.000 2.524 12 K HA 0.320 4.640 4.320 -0.000 0.000 0.279 12 K C 0.943 177.513 176.600 -0.050 0.000 0.993 12 K CA -0.191 56.069 56.287 -0.044 0.000 1.030 12 K CB 0.437 32.905 32.500 -0.052 0.000 0.891 12 K HN 0.046 nan 8.250 nan 0.000 0.488 13 V N 5.342 125.233 119.914 -0.038 0.000 2.529 13 V HA -0.055 4.065 4.120 -0.000 0.000 0.292 13 V C 0.920 176.986 176.094 -0.046 0.000 1.028 13 V CA 0.302 62.579 62.300 -0.039 0.000 1.074 13 V CB 1.247 33.056 31.823 -0.023 0.000 0.958 13 V HN 0.723 nan 8.190 nan 0.000 0.481 14 V N 4.060 123.935 119.914 -0.065 0.000 3.497 14 V HA 0.201 4.321 4.120 -0.000 0.000 0.272 14 V C 1.958 178.020 176.094 -0.053 0.000 1.474 14 V CA 1.061 63.319 62.300 -0.071 0.000 1.025 14 V CB 0.819 32.566 31.823 -0.126 0.000 0.820 14 V HN 0.941 nan 8.190 nan 0.000 0.437 15 G N 0.715 109.479 108.800 -0.060 0.000 2.776 15 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 15 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 15 G C 0.924 175.832 174.900 0.014 0.000 1.145 15 G CA 0.989 46.060 45.100 -0.048 0.000 0.791 15 G HN 0.676 nan 8.290 nan 0.000 0.530 16 D N -0.454 119.959 120.400 0.022 0.000 2.369 16 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 16 D C 1.620 177.960 176.300 0.066 0.000 1.077 16 D CA 0.080 54.105 54.000 0.042 0.000 0.842 16 D CB 0.067 40.880 40.800 0.022 0.000 0.947 16 D HN 0.203 nan 8.370 nan 0.000 0.509 17 K N -0.632 119.820 120.400 0.087 0.000 2.354 17 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 17 K C 1.392 178.104 176.600 0.186 0.000 1.038 17 K CA -0.266 56.083 56.287 0.102 0.000 1.052 17 K CB 0.188 32.722 32.500 0.057 0.000 0.861 17 K HN 0.135 nan 8.250 nan 0.000 0.535 18 W N 2.569 123.882 121.300 0.023 0.000 2.381 18 W HA -0.195 4.465 4.660 -0.000 0.000 0.301 18 W C 0.956 177.540 176.519 0.109 0.000 1.205 18 W CA 1.682 59.074 57.345 0.078 0.000 1.285 18 W CB 0.295 29.769 29.460 0.024 0.000 1.133 18 W HN 0.097 nan 8.180 nan 0.000 0.521 19 E N 0.275 120.495 120.200 0.033 0.000 2.072 19 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 19 E C 2.142 178.666 176.600 -0.126 0.000 0.985 19 E CA 1.721 58.068 56.400 -0.089 0.000 0.801 19 E CB -0.729 28.979 29.700 0.014 0.000 0.750 19 E HN 0.094 nan 8.360 nan 0.000 0.452 20 S N 1.066 116.740 115.700 -0.043 0.000 2.368 20 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 20 S C 1.898 176.467 174.600 -0.051 0.000 1.029 20 S CA 1.126 59.306 58.200 -0.034 0.000 0.988 20 S CB -0.563 62.645 63.200 0.013 0.000 0.838 20 S HN 0.350 nan 8.310 nan 0.000 0.462 21 Y N 2.611 122.807 120.300 -0.175 0.000 2.224 21 Y HA -0.070 4.480 4.550 -0.000 0.000 0.289 21 Y C 1.855 177.564 175.900 -0.318 0.000 1.146 21 Y CA 0.942 58.913 58.100 -0.214 0.000 1.182 21 Y CB -0.534 37.812 38.460 -0.189 0.000 0.983 21 Y HN 0.138 nan 8.280 nan 0.000 0.524 22 L N -0.035 120.849 121.223 -0.565 0.000 1.994 22 L HA -0.280 4.059 4.340 -0.000 0.000 0.208 22 L C 2.350 178.996 176.870 -0.373 0.000 1.071 22 L CA 1.537 56.027 54.840 -0.583 0.000 0.745 22 L CB -0.766 40.967 42.059 -0.543 0.000 0.892 22 L HN 0.265 nan 8.230 nan 0.000 0.431 23 N N 0.243 118.790 118.700 -0.256 0.000 2.061 23 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 23 N C 1.915 177.327 175.510 -0.163 0.000 1.030 23 N CA 1.357 54.306 53.050 -0.169 0.000 0.856 23 N CB -0.330 38.090 38.487 -0.113 0.000 1.023 23 N HN 0.309 nan 8.380 nan 0.000 0.424 24 L N 0.873 121.992 121.223 -0.174 0.000 2.079 24 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 24 L C 2.317 179.080 176.870 -0.180 0.000 1.081 24 L CA 0.884 55.641 54.840 -0.138 0.000 0.752 24 L CB -0.506 41.501 42.059 -0.087 0.000 0.896 24 L HN 0.192 nan 8.230 nan 0.000 0.433 25 L N -0.763 120.284 121.223 -0.293 0.000 2.109 25 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 25 L C 2.615 179.376 176.870 -0.182 0.000 1.086 25 L CA 1.335 56.009 54.840 -0.276 0.000 0.760 25 L CB -0.333 41.476 42.059 -0.418 0.000 0.910 25 L HN 0.422 nan 8.230 nan 0.000 0.437 26 Q N -0.456 119.241 119.800 -0.172 0.000 2.390 26 Q HA -0.075 4.265 4.340 -0.000 0.000 0.216 26 Q C 1.623 177.568 176.000 -0.093 0.000 0.916 26 Q CA 0.654 56.382 55.803 -0.125 0.000 0.911 26 Q CB 0.608 29.270 28.738 -0.128 0.000 1.035 26 Q HN 0.470 nan 8.270 nan 0.000 0.541 27 E N -0.124 120.021 120.200 -0.092 0.000 2.330 27 E HA -0.011 4.339 4.350 -0.000 0.000 0.200 27 E C 0.674 177.239 176.600 -0.058 0.000 0.922 27 E CA 0.505 56.865 56.400 -0.068 0.000 0.935 27 E CB 0.542 30.204 29.700 -0.064 0.000 0.917 27 E HN 0.282 nan 8.360 nan 0.000 0.491 28 D N 0.787 121.149 120.400 -0.064 0.000 2.323 28 D HA -0.012 4.628 4.640 -0.000 0.000 0.209 28 D C -0.480 175.789 176.300 -0.051 0.000 0.973 28 D CA 0.310 54.279 54.000 -0.051 0.000 0.874 28 D CB 0.270 41.041 40.800 -0.048 0.000 0.930 28 D HN 0.024 nan 8.370 nan 0.000 0.521 29 E N -0.017 120.144 120.200 -0.065 0.000 2.252 29 E HA -0.203 4.147 4.350 -0.000 0.000 0.218 29 E C -0.698 175.871 176.600 -0.052 0.000 1.253 29 E CA -0.082 56.282 56.400 -0.060 0.000 0.705 29 E CB -1.054 28.618 29.700 -0.047 0.000 1.172 29 E HN 0.431 nan 8.360 nan 0.000 0.369 30 L N 0.687 121.873 121.223 -0.062 0.000 2.358 30 L HA 0.359 4.699 4.340 -0.000 0.000 0.268 30 L C 1.014 177.858 176.870 -0.044 0.000 1.032 30 L CA -0.937 53.877 54.840 -0.043 0.000 0.805 30 L CB 0.735 42.772 42.059 -0.036 0.000 1.253 30 L HN 0.154 nan 8.230 nan 0.000 0.452 31 D N -0.146 120.244 120.400 -0.017 0.000 2.383 31 D HA 0.040 4.680 4.640 -0.000 0.000 0.248 31 D C 0.185 176.504 176.300 0.033 0.000 1.170 31 D CA -0.371 53.629 54.000 0.000 0.000 0.977 31 D CB 1.368 42.175 40.800 0.011 0.000 1.120 31 D HN 0.445 nan 8.370 nan 0.000 0.481 32 E N 0.457 120.698 120.200 0.068 0.000 2.107 32 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 32 E C 2.044 178.742 176.600 0.162 0.000 0.982 32 E CA 1.181 57.684 56.400 0.171 0.000 0.809 32 E CB -0.471 29.351 29.700 0.202 0.000 0.756 32 E HN 0.717 nan 8.360 nan 0.000 0.459 33 G N 0.173 109.029 108.800 0.094 0.000 2.421 33 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 33 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 33 G C 1.652 176.591 174.900 0.065 0.000 1.171 33 G CA 1.370 46.513 45.100 0.071 0.000 0.775 33 G HN 0.244 nan 8.290 nan 0.000 0.543 34 T N 1.572 116.160 114.554 0.057 0.000 2.812 34 T HA 0.138 4.488 4.350 -0.000 0.000 0.264 34 T C 2.836 177.572 174.700 0.061 0.000 1.042 34 T CA 1.247 63.374 62.100 0.045 0.000 1.140 34 T CB -0.361 68.524 68.868 0.028 0.000 0.870 34 T HN 0.360 nan 8.240 nan 0.000 0.445 35 A N 1.783 124.657 122.820 0.089 0.000 1.869 35 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 35 A C 2.264 179.942 177.584 0.156 0.000 1.203 35 A CA 1.646 53.762 52.037 0.133 0.000 0.638 35 A CB -1.068 18.046 19.000 0.189 0.000 0.831 35 A HN 0.486 nan 8.150 nan 0.000 0.450 36 L N -0.591 120.721 121.223 0.148 0.000 2.083 36 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 36 L C 2.820 179.709 176.870 0.032 0.000 1.083 36 L CA 1.395 56.264 54.840 0.049 0.000 0.752 36 L CB -0.455 41.594 42.059 -0.016 0.000 0.899 36 L HN 0.312 nan 8.230 nan 0.000 0.433 37 S N -0.462 115.262 115.700 0.039 0.000 2.368 37 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 37 S C 2.083 176.697 174.600 0.024 0.000 1.030 37 S CA 1.077 59.294 58.200 0.027 0.000 0.999 37 S CB -0.274 62.942 63.200 0.027 0.000 0.844 37 S HN 0.309 nan 8.310 nan 0.000 0.459 38 R N 0.642 121.161 120.500 0.032 0.000 2.200 38 R HA 0.038 4.378 4.340 -0.000 0.000 0.234 38 R C 1.284 177.599 176.300 0.026 0.000 1.127 38 R CA 0.822 56.938 56.100 0.026 0.000 0.989 38 R CB -0.189 30.126 30.300 0.026 0.000 0.869 38 R HN 0.368 nan 8.270 nan 0.000 0.459 39 L N -0.834 120.408 121.223 0.031 0.000 2.592 39 L HA 0.226 4.566 4.340 -0.000 0.000 0.227 39 L C 0.996 177.871 176.870 0.007 0.000 1.127 39 L CA 0.366 55.220 54.840 0.023 0.000 0.884 39 L CB 0.534 42.612 42.059 0.032 0.000 1.065 39 L HN 0.456 nan 8.230 nan 0.000 0.457 40 G N 0.873 109.676 108.800 0.005 0.000 2.160 40 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 40 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 40 G C 0.239 175.132 174.900 -0.011 0.000 1.008 40 G CA -0.165 44.934 45.100 -0.002 0.000 0.724 40 G HN 0.288 nan 8.290 nan 0.000 0.514 41 L N 0.631 121.846 121.223 -0.014 0.000 2.423 41 L HA 0.256 4.596 4.340 -0.000 0.000 0.249 41 L C 1.951 178.812 176.870 -0.015 0.000 1.276 41 L CA 0.077 54.902 54.840 -0.026 0.000 1.199 41 L CB 0.030 42.064 42.059 -0.042 0.000 1.407 41 L HN 0.470 nan 8.230 nan 0.000 0.410 42 K N 1.030 121.421 120.400 -0.016 0.000 2.007 42 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 42 K C 0.696 177.284 176.600 -0.020 0.000 1.047 42 K CA 0.415 56.697 56.287 -0.008 0.000 0.937 42 K CB -0.088 32.406 32.500 -0.010 0.000 0.718 42 K HN 0.282 nan 8.250 nan 0.000 0.438 43 R N 1.521 121.983 120.500 -0.065 0.000 2.489 43 R HA -0.026 4.314 4.340 -0.000 0.000 0.287 43 R C 0.760 176.983 176.300 -0.128 0.000 1.053 43 R CA -0.138 55.871 56.100 -0.152 0.000 1.036 43 R CB 0.148 30.335 30.300 -0.188 0.000 0.966 43 R HN 0.421 nan 8.270 nan 0.000 0.432 44 Y N 1.475 121.773 120.300 -0.003 0.000 2.483 44 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 44 Y C 1.970 177.869 175.900 -0.003 0.000 1.143 44 Y CA 0.316 58.415 58.100 -0.002 0.000 1.289 44 Y CB -1.233 37.229 38.460 0.004 0.000 0.983 44 Y HN 0.659 nan 8.280 nan 0.000 0.556 45 C N -0.658 118.589 119.300 -0.088 0.000 2.413 45 C HA -0.220 4.240 4.460 -0.000 0.000 0.276 45 C C 2.592 177.577 174.990 -0.008 0.000 1.236 45 C CA 0.640 59.660 59.018 0.003 0.000 1.735 45 C CB -1.667 26.030 27.740 -0.072 0.000 2.031 45 C HN 0.702 nan 8.230 nan 0.000 0.474 46 C N 1.430 120.699 119.300 -0.052 0.000 2.429 46 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 46 C C 3.091 178.050 174.990 -0.053 0.000 1.262 46 C CA 1.116 60.094 59.018 -0.066 0.000 1.733 46 C CB -1.382 26.316 27.740 -0.069 0.000 2.010 46 C HN 0.627 nan 8.230 nan 0.000 0.483 47 R N 1.143 121.636 120.500 -0.011 0.000 2.080 47 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 47 R C 2.439 178.733 176.300 -0.010 0.000 1.137 47 R CA 1.589 57.684 56.100 -0.008 0.000 0.943 47 R CB -0.702 29.627 30.300 0.048 0.000 0.846 47 R HN 0.587 nan 8.270 nan 0.000 0.431 48 R N 0.910 121.431 120.500 0.036 0.000 2.133 48 R HA -0.221 4.119 4.340 -0.000 0.000 0.247 48 R C 2.098 178.401 176.300 0.005 0.000 1.151 48 R CA 1.946 58.072 56.100 0.043 0.000 0.971 48 R CB -0.236 30.115 30.300 0.084 0.000 0.866 48 R HN 0.116 nan 8.270 nan 0.000 0.447 49 M N 0.526 120.091 119.600 -0.058 0.000 2.080 49 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 49 M C 1.979 178.230 176.300 -0.081 0.000 1.068 49 M CA 1.587 56.803 55.300 -0.139 0.000 1.109 49 M CB -0.108 32.348 32.600 -0.239 0.000 1.342 49 M HN 0.203 nan 8.290 nan 0.000 0.405 50 I N -1.293 119.229 120.570 -0.080 0.000 2.585 50 I HA -0.103 4.067 4.170 -0.000 0.000 0.254 50 I C 2.117 178.250 176.117 0.028 0.000 1.129 50 I CA 0.639 61.916 61.300 -0.038 0.000 1.455 50 I CB -1.176 36.687 38.000 -0.228 0.000 1.111 50 I HN 0.271 nan 8.210 nan 0.000 0.433 51 L N 1.265 122.465 121.223 -0.039 0.000 2.191 51 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 51 L C 2.163 179.114 176.870 0.134 0.000 1.103 51 L CA 2.224 57.096 54.840 0.054 0.000 0.769 51 L CB -0.676 41.407 42.059 0.039 0.000 0.908 51 L HN 0.390 nan 8.230 nan 0.000 0.438 52 T N -4.559 110.062 114.554 0.112 0.000 3.044 52 T HA 0.065 4.415 4.350 -0.000 0.000 0.260 52 T C 0.867 175.625 174.700 0.096 0.000 1.019 52 T CA -0.413 61.748 62.100 0.101 0.000 0.921 52 T CB -0.746 68.169 68.868 0.078 0.000 1.053 52 T HN 0.425 nan 8.240 nan 0.000 0.533 53 H N 1.019 120.100 119.070 0.019 0.000 2.815 53 H HA 0.395 4.951 4.556 -0.000 0.000 0.350 53 H C -1.226 174.069 175.328 -0.055 0.000 1.080 53 H CA 0.275 56.265 56.048 -0.096 0.000 1.433 53 H CB 0.900 30.471 29.762 -0.317 0.000 1.432 53 H HN 0.089 nan 8.280 nan 0.000 0.592 54 V N 5.451 124.795 119.914 -0.950 0.000 2.409 54 V HA -0.010 4.110 4.120 -0.000 0.000 0.290 54 V C -0.250 175.329 176.094 -0.859 0.000 1.017 54 V CA -0.684 61.253 62.300 -0.605 0.000 0.841 54 V CB 1.448 33.118 31.823 -0.255 0.000 1.003 54 V HN 0.781 nan 8.190 nan 0.000 0.426 55 D N 3.952 124.007 120.400 -0.575 0.000 2.741 55 D HA 0.315 4.954 4.640 -0.000 0.000 0.233 55 D C 1.223 177.385 176.300 -0.231 0.000 1.160 55 D CA 0.017 53.824 54.000 -0.322 0.000 1.003 55 D CB 0.353 41.161 40.800 0.014 0.000 1.064 55 D HN 0.506 nan 8.370 nan 0.000 0.503 56 L N 1.565 122.593 121.223 -0.324 0.000 2.362 56 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 56 L C 2.198 178.522 176.870 -0.910 0.000 1.134 56 L CA 0.303 54.808 54.840 -0.558 0.000 0.807 56 L CB -0.342 41.401 42.059 -0.526 0.000 0.927 56 L HN 0.450 nan 8.230 nan 0.000 0.447 57 I N 0.099 120.389 120.570 -0.466 0.000 2.248 57 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 57 I C 2.466 178.462 176.117 -0.201 0.000 1.107 57 I CA 1.610 62.765 61.300 -0.242 0.000 1.373 57 I CB -0.105 37.913 38.000 0.031 0.000 1.055 57 I HN 0.229 nan 8.210 nan 0.000 0.418 58 E N 0.821 120.920 120.200 -0.168 0.000 2.265 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 58 E C 1.948 178.476 176.600 -0.120 0.000 0.996 58 E CA 0.905 57.255 56.400 -0.083 0.000 0.832 58 E CB -0.072 29.610 29.700 -0.030 0.000 0.756 58 E HN 0.621 nan 8.360 nan 0.000 0.491 59 K N -0.041 120.217 120.400 -0.236 0.000 2.099 59 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 59 K C 2.080 178.677 176.600 -0.005 0.000 1.047 59 K CA 0.413 56.599 56.287 -0.168 0.000 0.963 59 K CB -0.515 31.884 32.500 -0.168 0.000 0.759 59 K HN 0.088 nan 8.250 nan 0.000 0.451 60 F N 2.107 122.141 119.950 0.139 0.000 2.192 60 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 60 F C 2.177 178.095 175.800 0.196 0.000 1.079 60 F CA 0.614 58.773 58.000 0.264 0.000 1.303 60 F CB -1.286 37.812 39.000 0.164 0.000 1.024 60 F HN -0.103 nan 8.300 nan 0.000 0.494 61 L N -0.358 120.995 121.223 0.217 0.000 2.549 61 L HA -0.095 4.245 4.340 -0.000 0.000 0.229 61 L C 2.013 178.916 176.870 0.055 0.000 1.158 61 L CA 0.754 55.672 54.840 0.131 0.000 0.842 61 L CB -0.414 41.690 42.059 0.076 0.000 0.952 61 L HN 0.106 nan 8.230 nan 0.000 0.452 62 R N -1.465 119.010 120.500 -0.041 0.000 2.317 62 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 62 R C -0.261 175.903 176.300 -0.225 0.000 0.914 62 R CA -0.096 55.906 56.100 -0.163 0.000 1.060 62 R CB 0.184 30.340 30.300 -0.239 0.000 1.015 62 R HN 0.195 nan 8.270 nan 0.000 0.498 63 Y N 0.678 121.022 120.300 0.073 0.000 2.309 63 Y HA -0.025 4.525 4.550 -0.000 0.000 0.327 63 Y C 1.626 177.553 175.900 0.045 0.000 1.172 63 Y CA -0.482 57.654 58.100 0.060 0.000 1.280 63 Y CB 0.607 39.110 38.460 0.071 0.000 1.234 63 Y HN -0.112 nan 8.280 nan 0.000 0.512 64 N N 2.445 121.262 118.700 0.196 0.000 2.036 64 N HA -0.112 4.628 4.740 -0.000 0.000 0.195 64 N C -1.144 174.412 175.510 0.078 0.000 1.037 64 N CA 0.886 53.998 53.050 0.103 0.000 0.855 64 N CB -1.251 37.288 38.487 0.087 0.000 1.033 64 N HN 0.612 nan 8.380 nan 0.000 0.423 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.148 63.100 0.080 0.000 0.000 65 P CB 0.000 31.730 31.700 0.050 0.000 0.000