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 3d5r_1_D DATA FIRST_RESID 11 DATA SEQUENCE TDATIKKEQK LIQAQNLVRE FEKTHTVSAH RKAQKAVALV SFEYKVKKMV DATA SEQUENCE LQERIDNVLK QGLVR 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.710 174.700 0.017 0.000 1.109 11 T CA 0.000 62.108 62.100 0.013 0.000 1.349 11 T CB 0.000 68.876 68.868 0.013 0.000 0.612 12 D N 1.315 121.724 120.400 0.016 0.000 2.263 12 D HA 0.014 4.654 4.640 0.000 0.000 0.208 12 D C 2.106 178.419 176.300 0.023 0.000 0.971 12 D CA 1.139 55.150 54.000 0.017 0.000 0.867 12 D CB -0.105 40.703 40.800 0.014 0.000 0.929 12 D HN 0.644 nan 8.370 nan 0.000 0.492 13 A N 0.781 123.614 122.820 0.023 0.000 1.933 13 A HA -0.159 4.161 4.320 0.000 0.000 0.218 13 A C 2.387 179.996 177.584 0.041 0.000 1.175 13 A CA 1.788 53.842 52.037 0.029 0.000 0.628 13 A CB -0.829 18.185 19.000 0.024 0.000 0.814 13 A HN 0.184 nan 8.150 nan 0.000 0.444 14 T N 0.236 114.813 114.554 0.038 0.000 2.746 14 T HA -0.084 4.266 4.350 0.000 0.000 0.267 14 T C 1.778 176.518 174.700 0.066 0.000 1.039 14 T CA 1.481 63.612 62.100 0.053 0.000 1.142 14 T CB -0.355 68.537 68.868 0.041 0.000 0.866 14 T HN 0.437 nan 8.240 nan 0.000 0.444 15 I N 0.587 121.184 120.570 0.045 0.000 2.202 15 I HA -0.163 4.007 4.170 0.000 0.000 0.242 15 I C 2.539 178.679 176.117 0.038 0.000 1.091 15 I CA 1.284 62.606 61.300 0.037 0.000 1.368 15 I CB -0.259 37.756 38.000 0.024 0.000 1.058 15 I HN 0.212 nan 8.210 nan 0.000 0.410 16 K N 1.121 121.543 120.400 0.036 0.000 2.020 16 K HA -0.227 4.094 4.320 0.000 0.000 0.212 16 K C 2.088 178.716 176.600 0.047 0.000 1.050 16 K CA 1.614 57.921 56.287 0.032 0.000 0.929 16 K CB -0.258 32.260 32.500 0.030 0.000 0.714 16 K HN 0.285 nan 8.250 nan 0.000 0.443 17 K N 1.055 121.504 120.400 0.083 0.000 2.103 17 K HA -0.181 4.139 4.320 0.000 0.000 0.207 17 K C 2.077 178.769 176.600 0.153 0.000 1.048 17 K CA 1.527 57.906 56.287 0.153 0.000 0.930 17 K CB -0.064 32.560 32.500 0.206 0.000 0.716 17 K HN 0.290 nan 8.250 nan 0.000 0.444 18 E N 0.483 120.748 120.200 0.108 0.000 2.107 18 E HA -0.147 4.203 4.350 0.000 0.000 0.191 18 E C 2.200 178.770 176.600 -0.049 0.000 0.982 18 E CA 0.617 57.025 56.400 0.013 0.000 0.809 18 E CB 0.099 29.823 29.700 0.041 0.000 0.756 18 E HN 0.221 nan 8.360 nan 0.000 0.459 19 Q N 0.877 120.668 119.800 -0.015 0.000 2.124 19 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 19 Q C 2.025 177.999 176.000 -0.042 0.000 0.977 19 Q CA 1.033 56.820 55.803 -0.026 0.000 0.850 19 Q CB -0.063 28.669 28.738 -0.010 0.000 0.901 19 Q HN 0.131 nan 8.270 nan 0.000 0.429 20 K N 0.763 121.143 120.400 -0.033 0.000 2.026 20 K HA -0.094 4.227 4.320 0.000 0.000 0.208 20 K C 2.031 178.579 176.600 -0.086 0.000 1.048 20 K CA 0.450 56.711 56.287 -0.043 0.000 0.929 20 K CB -0.769 31.721 32.500 -0.017 0.000 0.713 20 K HN 0.206 nan 8.250 nan 0.000 0.439 21 L N 1.628 122.761 121.223 -0.150 0.000 2.042 21 L HA -0.161 4.179 4.340 0.000 0.000 0.210 21 L C 2.152 178.917 176.870 -0.176 0.000 1.076 21 L CA 1.600 56.285 54.840 -0.258 0.000 0.749 21 L CB -0.634 41.073 42.059 -0.586 0.000 0.893 21 L HN 0.120 nan 8.230 nan 0.000 0.432 22 I N -0.636 119.853 120.570 -0.134 0.000 2.202 22 I HA -0.286 3.884 4.170 0.000 0.000 0.242 22 I C 2.698 178.778 176.117 -0.062 0.000 1.091 22 I CA 0.790 62.037 61.300 -0.088 0.000 1.368 22 I CB -0.429 37.532 38.000 -0.065 0.000 1.058 22 I HN 0.317 nan 8.210 nan 0.000 0.410 23 Q N 0.851 120.617 119.800 -0.056 0.000 2.061 23 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 23 Q C 2.464 178.439 176.000 -0.042 0.000 0.984 23 Q CA 2.151 57.929 55.803 -0.042 0.000 0.846 23 Q CB -0.428 28.287 28.738 -0.040 0.000 0.902 23 Q HN 0.585 nan 8.270 nan 0.000 0.421 24 A N 0.935 123.721 122.820 -0.056 0.000 1.877 24 A HA -0.248 4.072 4.320 0.000 0.000 0.216 24 A C 2.087 179.651 177.584 -0.034 0.000 1.186 24 A CA 1.720 53.726 52.037 -0.051 0.000 0.620 24 A CB -0.608 18.352 19.000 -0.066 0.000 0.822 24 A HN 0.442 nan 8.150 nan 0.000 0.443 25 Q N -0.366 119.407 119.800 -0.045 0.000 2.061 25 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 25 Q C 2.009 178.006 176.000 -0.005 0.000 0.984 25 Q CA 1.862 57.648 55.803 -0.028 0.000 0.846 25 Q CB -0.354 28.355 28.738 -0.047 0.000 0.902 25 Q HN 0.807 nan 8.270 nan 0.000 0.421 26 N N 0.333 119.026 118.700 -0.011 0.000 2.084 26 N HA -0.137 4.603 4.740 0.000 0.000 0.190 26 N C 1.744 177.267 175.510 0.022 0.000 1.030 26 N CA 0.962 54.014 53.050 0.003 0.000 0.849 26 N CB -0.070 38.414 38.487 -0.005 0.000 1.012 26 N HN 0.106 nan 8.380 nan 0.000 0.423 27 L N 0.140 121.372 121.223 0.014 0.000 2.141 27 L HA -0.102 4.238 4.340 0.000 0.000 0.209 27 L C 2.045 178.960 176.870 0.076 0.000 1.094 27 L CA 0.548 55.404 54.840 0.027 0.000 0.763 27 L CB -0.280 41.772 42.059 -0.012 0.000 0.908 27 L HN 0.092 nan 8.230 nan 0.000 0.437 28 V N -0.174 119.783 119.914 0.072 0.000 2.358 28 V HA -0.261 3.859 4.120 0.000 0.000 0.246 28 V C 2.667 178.854 176.094 0.156 0.000 1.047 28 V CA 1.764 64.146 62.300 0.136 0.000 1.035 28 V CB -0.538 31.337 31.823 0.087 0.000 0.658 28 V HN 0.429 nan 8.190 nan 0.000 0.452 29 R N -0.068 120.486 120.500 0.090 0.000 2.081 29 R HA -0.187 4.154 4.340 0.000 0.000 0.235 29 R C 2.411 178.769 176.300 0.095 0.000 1.131 29 R CA 1.577 57.720 56.100 0.072 0.000 0.960 29 R CB -0.258 30.066 30.300 0.040 0.000 0.856 29 R HN 0.396 nan 8.270 nan 0.000 0.436 30 E N 0.163 120.427 120.200 0.107 0.000 2.085 30 E HA -0.213 4.137 4.350 0.000 0.000 0.194 30 E C 1.605 178.327 176.600 0.203 0.000 0.994 30 E CA 1.098 57.569 56.400 0.119 0.000 0.801 30 E CB -0.342 29.416 29.700 0.097 0.000 0.743 30 E HN 0.290 nan 8.360 nan 0.000 0.453 31 F N 2.119 122.100 119.950 0.052 0.000 2.102 31 F HA -0.140 4.387 4.527 0.000 0.000 0.298 31 F C 1.971 177.845 175.800 0.124 0.000 1.105 31 F CA 1.729 59.772 58.000 0.071 0.000 1.239 31 F CB -0.467 38.561 39.000 0.047 0.000 0.991 31 F HN 0.052 nan 8.300 nan 0.000 0.474 32 E N -0.061 120.150 120.200 0.019 0.000 2.267 32 E HA -0.221 4.129 4.350 0.000 0.000 0.197 32 E C 2.047 178.714 176.600 0.112 0.000 0.998 32 E CA 1.308 57.690 56.400 -0.030 0.000 0.830 32 E CB -0.113 29.590 29.700 0.005 0.000 0.751 32 E HN 0.504 nan 8.360 nan 0.000 0.491 33 K N -0.131 120.322 120.400 0.089 0.000 2.067 33 K HA -0.034 4.286 4.320 0.000 0.000 0.203 33 K C 2.435 179.043 176.600 0.013 0.000 1.048 33 K CA 1.632 57.938 56.287 0.031 0.000 0.954 33 K CB -0.004 32.518 32.500 0.035 0.000 0.737 33 K HN 0.158 nan 8.250 nan 0.000 0.444 34 T N -2.811 111.808 114.554 0.108 0.000 3.031 34 T HA -0.012 4.338 4.350 0.000 0.000 0.254 34 T C 0.442 175.253 174.700 0.186 0.000 1.060 34 T CA 0.155 62.318 62.100 0.106 0.000 1.135 34 T CB -0.310 68.636 68.868 0.131 0.000 0.896 34 T HN 0.321 nan 8.240 nan 0.000 0.472 35 H N 2.445 121.512 119.070 -0.006 0.000 2.791 35 H HA -0.143 4.413 4.556 0.000 0.000 0.302 35 H C -0.176 175.241 175.328 0.149 0.000 1.198 35 H CA 0.433 56.450 56.048 -0.052 0.000 1.145 35 H CB -2.106 27.583 29.762 -0.122 0.000 1.385 35 H HN 0.742 nan 8.280 nan 0.000 0.409 36 T N -3.930 110.841 114.554 0.363 0.000 2.944 36 T HA 0.449 4.800 4.350 0.000 0.000 0.284 36 T C 1.453 176.311 174.700 0.264 0.000 1.010 36 T CA -0.433 61.816 62.100 0.248 0.000 1.025 36 T CB 2.261 71.228 68.868 0.165 0.000 1.079 36 T HN -0.028 nan 8.240 nan 0.000 0.516 37 V N 1.271 121.283 119.914 0.164 0.000 2.343 37 V HA -0.151 3.969 4.120 0.000 0.000 0.247 37 V C 2.991 179.135 176.094 0.083 0.000 1.051 37 V CA 2.336 64.720 62.300 0.140 0.000 1.036 37 V CB -0.917 30.962 31.823 0.093 0.000 0.654 37 V HN 1.092 nan 8.190 nan 0.000 0.451 38 S N -0.065 115.671 115.700 0.060 0.000 2.359 38 S HA -0.220 4.250 4.470 0.000 0.000 0.224 38 S C 2.109 176.697 174.600 -0.019 0.000 1.035 38 S CA 1.809 60.017 58.200 0.015 0.000 1.018 38 S CB -0.345 62.871 63.200 0.027 0.000 0.876 38 S HN 0.625 nan 8.310 nan 0.000 0.448 39 A N 0.317 123.158 122.820 0.035 0.000 1.969 39 A HA -0.056 4.264 4.320 0.000 0.000 0.218 39 A C 1.897 179.303 177.584 -0.297 0.000 1.169 39 A CA 1.954 53.998 52.037 0.012 0.000 0.635 39 A CB -1.156 17.988 19.000 0.240 0.000 0.810 39 A HN 0.816 nan 8.150 nan 0.000 0.445 40 H N 0.218 118.930 119.070 -0.596 0.000 2.293 40 H HA -0.058 4.498 4.556 0.000 0.000 0.300 40 H C 2.153 177.135 175.328 -0.575 0.000 1.082 40 H CA 2.149 57.503 56.048 -1.157 0.000 1.308 40 H CB -0.268 29.113 29.762 -0.636 0.000 1.375 40 H HN 0.424 nan 8.280 nan 0.000 0.495 41 R N 0.373 120.566 120.500 -0.511 0.000 2.096 41 R HA -0.126 4.214 4.340 0.000 0.000 0.240 41 R C 2.471 178.577 176.300 -0.323 0.000 1.139 41 R CA 1.969 57.805 56.100 -0.441 0.000 0.952 41 R CB -0.126 30.039 30.300 -0.226 0.000 0.854 41 R HN 0.411 nan 8.270 nan 0.000 0.436 42 K N 0.276 120.535 120.400 -0.236 0.000 2.057 42 K HA -0.064 4.256 4.320 0.000 0.000 0.206 42 K C 2.260 178.754 176.600 -0.176 0.000 1.050 42 K CA 1.299 57.489 56.287 -0.162 0.000 0.935 42 K CB -0.182 32.258 32.500 -0.101 0.000 0.715 42 K HN 0.147 nan 8.250 nan 0.000 0.439 43 A N 1.542 124.224 122.820 -0.230 0.000 1.858 43 A HA -0.259 4.061 4.320 0.000 0.000 0.216 43 A C 2.245 179.718 177.584 -0.186 0.000 1.190 43 A CA 1.746 53.674 52.037 -0.182 0.000 0.617 43 A CB -0.600 18.270 19.000 -0.216 0.000 0.827 43 A HN 0.225 nan 8.150 nan 0.000 0.443 44 Q N 0.087 119.708 119.800 -0.298 0.000 2.061 44 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 44 Q C 2.047 177.942 176.000 -0.175 0.000 0.984 44 Q CA 2.488 58.144 55.803 -0.244 0.000 0.846 44 Q CB -0.322 28.172 28.738 -0.406 0.000 0.902 44 Q HN 0.691 nan 8.270 nan 0.000 0.421 45 K N -1.041 119.249 120.400 -0.183 0.000 2.062 45 K HA -0.057 4.264 4.320 0.000 0.000 0.205 45 K C 1.903 178.443 176.600 -0.101 0.000 1.051 45 K CA 1.013 57.223 56.287 -0.128 0.000 0.941 45 K CB -0.283 32.146 32.500 -0.119 0.000 0.719 45 K HN 0.231 nan 8.250 nan 0.000 0.440 46 A N 0.875 123.635 122.820 -0.100 0.000 1.865 46 A HA -0.154 4.166 4.320 0.000 0.000 0.217 46 A C 2.240 179.778 177.584 -0.077 0.000 1.191 46 A CA 1.936 53.926 52.037 -0.078 0.000 0.623 46 A CB -0.917 18.041 19.000 -0.070 0.000 0.826 46 A HN 0.171 nan 8.150 nan 0.000 0.444 47 V N -0.055 119.812 119.914 -0.078 0.000 2.392 47 V HA -0.294 3.826 4.120 0.000 0.000 0.249 47 V C 3.012 179.053 176.094 -0.089 0.000 1.059 47 V CA 2.004 64.261 62.300 -0.071 0.000 1.051 47 V CB -1.286 30.505 31.823 -0.054 0.000 0.658 47 V HN 0.644 nan 8.190 nan 0.000 0.455 48 A N -0.559 122.206 122.820 -0.093 0.000 2.024 48 A HA -0.121 4.200 4.320 0.000 0.000 0.220 48 A C 2.115 179.627 177.584 -0.120 0.000 1.164 48 A CA 1.557 53.532 52.037 -0.103 0.000 0.643 48 A CB -0.456 18.494 19.000 -0.083 0.000 0.806 48 A HN 0.559 nan 8.150 nan 0.000 0.451 49 L N -0.199 120.966 121.223 -0.096 0.000 2.509 49 L HA 0.049 4.390 4.340 0.000 0.000 0.222 49 L C 0.137 176.956 176.870 -0.084 0.000 1.123 49 L CA -0.316 54.475 54.840 -0.081 0.000 0.856 49 L CB -0.076 41.950 42.059 -0.055 0.000 0.985 49 L HN 0.064 nan 8.230 nan 0.000 0.456 50 V N 0.525 120.383 119.914 -0.094 0.000 2.529 50 V HA -0.050 4.071 4.120 0.000 0.000 0.292 50 V C 0.987 177.027 176.094 -0.090 0.000 1.028 50 V CA 0.111 62.382 62.300 -0.049 0.000 1.074 50 V CB 1.054 32.850 31.823 -0.044 0.000 0.958 50 V HN 0.218 nan 8.190 nan 0.000 0.481 51 S N 3.333 119.056 115.700 0.040 0.000 2.563 51 S HA 0.136 4.606 4.470 0.000 0.000 0.284 51 S C 0.940 175.507 174.600 -0.054 0.000 1.331 51 S CA -0.284 57.909 58.200 -0.012 0.000 1.047 51 S CB 0.027 63.275 63.200 0.080 0.000 0.859 51 S HN 0.447 nan 8.310 nan 0.000 0.514 52 F N 1.769 121.730 119.950 0.017 0.000 2.307 52 F HA -0.070 4.457 4.527 0.000 0.000 0.301 52 F C 2.278 178.046 175.800 -0.053 0.000 1.076 52 F CA 1.215 59.214 58.000 -0.001 0.000 1.383 52 F CB -0.394 38.599 39.000 -0.011 0.000 1.055 52 F HN 0.703 nan 8.300 nan 0.000 0.526 53 E N -0.731 119.473 120.200 0.007 0.000 2.130 53 E HA -0.238 4.113 4.350 0.000 0.000 0.196 53 E C 0.722 177.129 176.600 -0.321 0.000 0.998 53 E CA 1.334 57.590 56.400 -0.240 0.000 0.806 53 E CB -0.230 29.166 29.700 -0.507 0.000 0.738 53 E HN 0.504 nan 8.360 nan 0.000 0.459 54 Y N 0.712 121.031 120.300 0.031 0.000 2.683 54 Y HA 0.091 4.641 4.550 0.000 0.000 0.297 54 Y C 1.477 177.384 175.900 0.011 0.000 1.147 54 Y CA -0.210 57.898 58.100 0.012 0.000 1.274 54 Y CB -0.230 38.225 38.460 -0.009 0.000 1.143 54 Y HN -0.005 nan 8.280 nan 0.000 0.527 55 K N -1.137 119.336 120.400 0.122 0.000 2.127 55 K HA -0.241 4.079 4.320 0.000 0.000 0.212 55 K C 1.448 178.102 176.600 0.090 0.000 1.050 55 K CA 2.236 58.588 56.287 0.109 0.000 0.929 55 K CB -1.058 31.517 32.500 0.125 0.000 0.715 55 K HN 0.242 nan 8.250 nan 0.000 0.457 56 V N 1.642 121.610 119.914 0.091 0.000 2.270 56 V HA -0.206 3.915 4.120 0.000 0.000 0.245 56 V C 2.557 178.691 176.094 0.067 0.000 1.043 56 V CA 2.198 64.541 62.300 0.072 0.000 1.014 56 V CB -0.531 31.331 31.823 0.066 0.000 0.645 56 V HN 0.381 nan 8.190 nan 0.000 0.447 57 K N 0.776 121.227 120.400 0.085 0.000 2.288 57 K HA -0.130 4.190 4.320 0.000 0.000 0.201 57 K C 2.025 178.645 176.600 0.033 0.000 1.048 57 K CA 1.394 57.712 56.287 0.050 0.000 0.956 57 K CB -0.358 32.163 32.500 0.034 0.000 0.746 57 K HN 0.412 nan 8.250 nan 0.000 0.461 58 K N -0.084 120.346 120.400 0.049 0.000 2.025 58 K HA -0.074 4.246 4.320 0.000 0.000 0.207 58 K C 1.944 178.554 176.600 0.017 0.000 1.049 58 K CA 1.593 57.891 56.287 0.018 0.000 0.933 58 K CB -0.081 32.425 32.500 0.009 0.000 0.714 58 K HN 0.135 nan 8.250 nan 0.000 0.438 59 M N 0.343 119.961 119.600 0.031 0.000 2.159 59 M HA -0.163 4.317 4.480 0.000 0.000 0.263 59 M C 2.091 178.407 176.300 0.028 0.000 1.063 59 M CA 1.239 56.557 55.300 0.031 0.000 1.110 59 M CB -0.110 32.512 32.600 0.038 0.000 1.374 59 M HN 0.001 nan 8.290 nan 0.000 0.411 60 V N 0.737 120.668 119.914 0.027 0.000 2.358 60 V HA -0.238 3.882 4.120 0.000 0.000 0.246 60 V C 2.281 178.389 176.094 0.023 0.000 1.047 60 V CA 1.546 63.861 62.300 0.024 0.000 1.035 60 V CB -0.684 31.152 31.823 0.022 0.000 0.658 60 V HN 0.463 nan 8.190 nan 0.000 0.452 61 L N -0.380 120.854 121.223 0.019 0.000 2.093 61 L HA -0.199 4.142 4.340 0.000 0.000 0.208 61 L C 2.642 179.533 176.870 0.036 0.000 1.085 61 L CA 1.480 56.333 54.840 0.022 0.000 0.755 61 L CB -0.499 41.562 42.059 0.003 0.000 0.904 61 L HN 0.357 nan 8.230 nan 0.000 0.435 62 Q N 0.562 120.379 119.800 0.029 0.000 2.079 62 Q HA -0.249 4.091 4.340 0.000 0.000 0.200 62 Q C 1.978 178.008 176.000 0.049 0.000 0.974 62 Q CA 1.709 57.535 55.803 0.038 0.000 0.840 62 Q CB -0.058 28.695 28.738 0.026 0.000 0.898 62 Q HN 0.297 nan 8.270 nan 0.000 0.430 63 E N -0.039 120.184 120.200 0.038 0.000 2.153 63 E HA -0.151 4.199 4.350 0.000 0.000 0.194 63 E C 1.786 178.407 176.600 0.034 0.000 0.988 63 E CA 1.269 57.689 56.400 0.033 0.000 0.811 63 E CB -0.015 29.700 29.700 0.024 0.000 0.746 63 E HN 0.349 nan 8.360 nan 0.000 0.466 64 R N -0.337 120.188 120.500 0.042 0.000 2.115 64 R HA 0.015 4.355 4.340 0.000 0.000 0.230 64 R C 2.398 178.741 176.300 0.072 0.000 1.111 64 R CA 1.322 57.446 56.100 0.041 0.000 0.976 64 R CB -0.237 30.090 30.300 0.045 0.000 0.870 64 R HN 0.287 nan 8.270 nan 0.000 0.445 65 I N 0.906 121.557 120.570 0.135 0.000 2.202 65 I HA -0.254 3.917 4.170 0.000 0.000 0.242 65 I C 1.458 177.682 176.117 0.180 0.000 1.091 65 I CA 1.232 62.691 61.300 0.266 0.000 1.368 65 I CB -0.324 37.813 38.000 0.229 0.000 1.058 65 I HN 0.093 nan 8.210 nan 0.000 0.410 66 D N 1.004 121.463 120.400 0.097 0.000 2.149 66 D HA -0.169 4.472 4.640 0.000 0.000 0.198 66 D C 1.840 178.142 176.300 0.003 0.000 0.990 66 D CA 1.133 55.162 54.000 0.049 0.000 0.839 66 D CB -0.460 40.361 40.800 0.036 0.000 0.948 66 D HN 0.335 nan 8.370 nan 0.000 0.460 67 N N 0.112 118.805 118.700 -0.012 0.000 2.216 67 N HA -0.073 4.668 4.740 0.000 0.000 0.183 67 N C 2.036 177.470 175.510 -0.126 0.000 1.017 67 N CA 0.308 53.328 53.050 -0.049 0.000 0.861 67 N CB -0.222 38.243 38.487 -0.035 0.000 0.986 67 N HN 0.101 nan 8.380 nan 0.000 0.428 68 V N 1.844 121.631 119.914 -0.212 0.000 2.343 68 V HA -0.145 3.975 4.120 0.000 0.000 0.247 68 V C 2.394 178.210 176.094 -0.464 0.000 1.051 68 V CA 1.125 63.105 62.300 -0.534 0.000 1.036 68 V CB -0.521 30.684 31.823 -1.030 0.000 0.654 68 V HN 0.211 nan 8.190 nan 0.000 0.451 69 L N -0.413 120.679 121.223 -0.219 0.000 2.083 69 L HA -0.182 4.159 4.340 0.000 0.000 0.209 69 L C 2.538 179.338 176.870 -0.116 0.000 1.083 69 L CA 1.585 56.338 54.840 -0.145 0.000 0.752 69 L CB -0.612 41.393 42.059 -0.089 0.000 0.899 69 L HN 0.296 nan 8.230 nan 0.000 0.433 70 K N -0.226 120.118 120.400 -0.093 0.000 2.280 70 K HA -0.196 4.124 4.320 0.000 0.000 0.202 70 K C 2.015 178.581 176.600 -0.057 0.000 1.047 70 K CA 1.068 57.320 56.287 -0.059 0.000 0.942 70 K CB -0.072 32.403 32.500 -0.041 0.000 0.739 70 K HN 0.396 nan 8.250 nan 0.000 0.457 71 Q N -0.406 119.342 119.800 -0.087 0.000 2.331 71 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 71 Q C 0.254 176.245 176.000 -0.015 0.000 0.944 71 Q CA 0.435 56.215 55.803 -0.038 0.000 0.892 71 Q CB 0.798 29.535 28.738 -0.001 0.000 0.983 71 Q HN 0.386 nan 8.270 nan 0.000 0.482 72 G N -0.234 108.531 108.800 -0.058 0.000 2.617 72 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 72 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 72 G C -1.188 173.713 174.900 0.001 0.000 1.214 72 G CA -1.004 44.084 45.100 -0.021 0.000 0.796 72 G HN 0.060 nan 8.290 nan 0.000 0.654 73 L N -0.148 121.083 121.223 0.015 0.000 2.331 73 L HA 0.847 5.187 4.340 0.000 0.000 0.268 73 L C 0.722 177.637 176.870 0.075 0.000 1.015 73 L CA -1.256 53.621 54.840 0.062 0.000 0.807 73 L CB 2.003 44.100 42.059 0.064 0.000 1.293 73 L HN 1.145 nan 8.230 nan 0.000 0.451 74 V N -1.201 118.769 119.914 0.094 0.000 2.538 74 V HA 0.850 4.971 4.120 0.000 0.000 0.265 74 V C -0.155 175.977 176.094 0.063 0.000 0.977 74 V CA 0.026 62.364 62.300 0.064 0.000 0.852 74 V CB 0.497 32.349 31.823 0.049 0.000 1.058 74 V HN 1.094 nan 8.190 nan 0.000 0.462 75 R N 0.000 120.533 120.500 0.054 0.000 0.000 75 R HA 0.000 4.340 4.340 0.000 0.000 0.000 75 R CA 0.000 56.130 56.100 0.050 0.000 0.000 75 R CB 0.000 30.325 30.300 0.042 0.000 0.000 75 R HN 0.000 nan 8.270 nan 0.000 0.000