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 3h3v_1_K 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 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.385 55.300 0.142 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 I N 0.212 120.861 120.570 0.131 0.000 8.880 2 I HA -0.204 3.966 4.170 0.000 0.000 0.126 2 I C 0.134 176.266 176.117 0.026 0.000 1.837 2 I CA 0.406 61.735 61.300 0.049 0.000 2.080 2 I CB -1.093 36.918 38.000 0.018 0.000 3.865 2 I HN 0.125 nan 8.210 nan 0.000 0.182 3 V N 8.200 127.786 119.914 -0.546 0.000 2.788 3 V HA 0.027 4.147 4.120 0.000 0.000 0.307 3 V C -1.644 174.252 176.094 -0.331 0.000 1.069 3 V CA -0.347 61.404 62.300 -0.916 0.000 1.173 3 V CB 0.797 32.200 31.823 -0.700 0.000 0.925 3 V HN 0.577 nan 8.190 nan 0.000 0.492 4 P HA 0.215 nan 4.420 nan 0.000 0.282 4 P C -0.613 176.610 177.300 -0.129 0.000 1.274 4 P CA -0.234 62.788 63.100 -0.130 0.000 0.770 4 P CB 0.647 32.228 31.700 -0.198 0.000 0.867 5 V N 5.432 125.312 119.914 -0.057 0.000 2.788 5 V HA -0.021 4.099 4.120 0.000 0.000 0.307 5 V C 0.953 177.024 176.094 -0.038 0.000 1.069 5 V CA -0.035 62.242 62.300 -0.038 0.000 1.173 5 V CB -0.835 30.986 31.823 -0.005 0.000 0.925 5 V HN 0.704 nan 8.190 nan 0.000 0.492 6 R N 0.693 121.168 120.500 -0.040 0.000 3.090 6 R HA -0.199 4.141 4.340 0.000 0.000 0.623 6 R C -0.049 176.205 176.300 -0.076 0.000 0.950 6 R CA 0.436 56.516 56.100 -0.033 0.000 1.854 6 R CB -0.891 29.414 30.300 0.009 0.000 1.842 6 R HN 0.875 nan 8.270 nan 0.000 0.606 7 C N 2.017 121.278 119.300 -0.066 0.000 2.604 7 C HA 0.334 4.794 4.460 0.000 0.000 0.396 7 C C 1.904 176.920 174.990 0.043 0.000 1.282 7 C CA -0.561 58.394 59.018 -0.106 0.000 2.292 7 C CB -0.300 27.402 27.740 -0.064 0.000 2.633 7 C HN 0.570 nan 8.230 nan 0.000 0.620 8 F N 2.287 122.219 119.950 -0.029 0.000 2.016 8 F HA -0.088 4.439 4.527 0.000 0.000 0.290 8 F C 2.639 178.418 175.800 -0.036 0.000 1.166 8 F CA 1.322 59.304 58.000 -0.030 0.000 1.156 8 F CB -0.834 38.148 39.000 -0.030 0.000 0.995 8 F HN 0.686 nan 8.300 nan 0.000 0.477 9 S N 0.491 116.311 115.700 0.200 0.000 2.414 9 S HA -0.372 4.098 4.470 0.000 0.000 0.238 9 S C 2.081 176.697 174.600 0.026 0.000 1.055 9 S CA 1.894 60.131 58.200 0.062 0.000 1.174 9 S CB -1.264 61.934 63.200 -0.004 0.000 1.087 9 S HN 0.707 nan 8.310 nan 0.000 0.428 10 C N 0.526 119.831 119.300 0.010 0.000 2.544 10 C HA 0.592 5.052 4.460 0.000 0.000 0.280 10 C C 2.087 177.086 174.990 0.015 0.000 1.295 10 C CA 0.516 59.535 59.018 0.002 0.000 1.702 10 C CB -0.826 26.908 27.740 -0.010 0.000 2.090 10 C HN 0.968 nan 8.230 nan 0.000 0.493 11 G N 0.579 109.391 108.800 0.020 0.000 2.148 11 G HA2 -0.105 3.855 3.960 0.000 0.000 0.157 11 G HA3 -0.105 3.855 3.960 0.000 0.000 0.157 11 G C -0.134 174.771 174.900 0.009 0.000 1.012 11 G CA 0.150 45.264 45.100 0.024 0.000 0.677 11 G HN 0.832 nan 8.290 nan 0.000 0.506 12 K N 1.394 121.792 120.400 -0.003 0.000 2.322 12 K HA 0.508 4.829 4.320 0.000 0.000 0.283 12 K C 1.195 177.786 176.600 -0.014 0.000 1.042 12 K CA -0.495 55.789 56.287 -0.006 0.000 0.958 12 K CB 0.779 33.275 32.500 -0.007 0.000 0.984 12 K HN 0.132 nan 8.250 nan 0.000 0.473 13 V N 4.295 124.204 119.914 -0.007 0.000 2.726 13 V HA -0.091 4.029 4.120 0.000 0.000 0.304 13 V C 0.568 176.651 176.094 -0.018 0.000 1.115 13 V CA 0.342 62.637 62.300 -0.009 0.000 1.264 13 V CB 0.525 32.347 31.823 -0.000 0.000 0.867 13 V HN 0.664 nan 8.190 nan 0.000 0.498 14 V N 3.229 123.125 119.914 -0.030 0.000 3.590 14 V HA 0.249 4.369 4.120 0.000 0.000 0.389 14 V C 1.441 177.509 176.094 -0.043 0.000 1.545 14 V CA 0.457 62.733 62.300 -0.040 0.000 1.448 14 V CB 0.469 32.245 31.823 -0.078 0.000 1.105 14 V HN 0.934 nan 8.190 nan 0.000 0.537 15 G N 0.628 109.412 108.800 -0.027 0.000 3.042 15 G HA2 0.039 3.999 3.960 0.000 0.000 0.212 15 G HA3 0.039 3.999 3.960 0.000 0.000 0.212 15 G C 0.648 175.566 174.900 0.030 0.000 1.166 15 G CA 0.935 46.021 45.100 -0.024 0.000 0.767 15 G HN 0.664 nan 8.290 nan 0.000 0.546 16 D N 0.730 121.157 120.400 0.046 0.000 2.490 16 D HA 0.068 4.708 4.640 0.000 0.000 0.244 16 D C 1.841 178.202 176.300 0.102 0.000 0.979 16 D CA 0.171 54.212 54.000 0.068 0.000 0.924 16 D CB -0.238 40.587 40.800 0.042 0.000 1.075 16 D HN -0.063 nan 8.370 nan 0.000 0.488 17 K N 0.478 120.930 120.400 0.086 0.000 2.374 17 K HA -0.164 4.157 4.320 0.000 0.000 0.202 17 K C 1.394 178.103 176.600 0.183 0.000 1.044 17 K CA 0.863 57.212 56.287 0.103 0.000 0.933 17 K CB -0.508 32.035 32.500 0.072 0.000 0.745 17 K HN 0.441 nan 8.250 nan 0.000 0.474 18 W N 1.785 123.072 121.300 -0.021 0.000 2.333 18 W HA -0.299 4.361 4.660 0.000 0.000 0.316 18 W C 1.340 177.897 176.519 0.064 0.000 1.215 18 W CA 1.843 59.187 57.345 -0.002 0.000 1.278 18 W CB 0.028 29.450 29.460 -0.063 0.000 1.154 18 W HN 0.229 nan 8.180 nan 0.000 0.486 19 E N 0.273 120.473 120.200 -0.000 0.000 2.051 19 E HA -0.194 4.156 4.350 0.000 0.000 0.192 19 E C 2.197 178.708 176.600 -0.149 0.000 0.991 19 E CA 1.774 58.091 56.400 -0.137 0.000 0.799 19 E CB -0.797 28.896 29.700 -0.012 0.000 0.748 19 E HN 0.092 nan 8.360 nan 0.000 0.449 20 S N 0.974 116.643 115.700 -0.051 0.000 2.365 20 S HA -0.251 4.219 4.470 0.000 0.000 0.221 20 S C 1.895 176.454 174.600 -0.067 0.000 1.037 20 S CA 1.679 59.855 58.200 -0.040 0.000 1.060 20 S CB -0.651 62.557 63.200 0.013 0.000 0.974 20 S HN 0.399 nan 8.310 nan 0.000 0.427 21 Y N 2.148 122.355 120.300 -0.155 0.000 2.128 21 Y HA -0.150 4.400 4.550 0.000 0.000 0.284 21 Y C 2.131 177.859 175.900 -0.287 0.000 1.154 21 Y CA 1.424 59.419 58.100 -0.174 0.000 1.149 21 Y CB -0.527 37.863 38.460 -0.117 0.000 0.976 21 Y HN 0.210 nan 8.280 nan 0.000 0.505 22 L N 1.136 122.068 121.223 -0.486 0.000 2.353 22 L HA -0.149 4.192 4.340 0.000 0.000 0.220 22 L C 1.519 178.127 176.870 -0.436 0.000 1.133 22 L CA 1.865 56.322 54.840 -0.638 0.000 0.798 22 L CB -1.321 40.207 42.059 -0.886 0.000 0.922 22 L HN 0.339 nan 8.230 nan 0.000 0.445 23 N N -0.871 117.629 118.700 -0.333 0.000 2.278 23 N HA 0.016 4.756 4.740 0.000 0.000 0.181 23 N C 1.306 176.685 175.510 -0.218 0.000 1.023 23 N CA 0.632 53.547 53.050 -0.224 0.000 0.862 23 N CB -0.110 38.285 38.487 -0.153 0.000 1.003 23 N HN 0.324 nan 8.380 nan 0.000 0.431 24 L N 1.061 122.143 121.223 -0.236 0.000 2.885 24 L HA -0.028 4.312 4.340 0.000 0.000 0.258 24 L C 0.868 177.582 176.870 -0.260 0.000 1.146 24 L CA 0.461 55.179 54.840 -0.203 0.000 0.922 24 L CB -0.564 41.397 42.059 -0.163 0.000 1.138 24 L HN 0.341 nan 8.230 nan 0.000 0.431 25 L N -1.919 119.130 121.223 -0.290 0.000 2.862 25 L HA 0.008 4.348 4.340 0.000 0.000 0.169 25 L C 2.272 179.037 176.870 -0.174 0.000 1.164 25 L CA 0.228 54.906 54.840 -0.269 0.000 0.858 25 L CB -0.223 41.614 42.059 -0.369 0.000 1.329 25 L HN 0.125 nan 8.230 nan 0.000 0.514 26 Q N 0.750 120.451 119.800 -0.165 0.000 1.975 26 Q HA -0.230 4.110 4.340 0.000 0.000 0.205 26 Q C 1.743 177.687 176.000 -0.094 0.000 0.990 26 Q CA 2.060 57.795 55.803 -0.114 0.000 0.845 26 Q CB 0.089 28.764 28.738 -0.104 0.000 0.913 26 Q HN 0.378 nan 8.270 nan 0.000 0.420 27 E N 0.399 120.542 120.200 -0.096 0.000 1.987 27 E HA -0.156 4.194 4.350 0.000 0.000 0.200 27 E C 0.826 177.383 176.600 -0.072 0.000 0.990 27 E CA 1.212 57.567 56.400 -0.075 0.000 0.859 27 E CB -0.112 29.544 29.700 -0.072 0.000 0.805 27 E HN 0.375 nan 8.360 nan 0.000 0.499 28 D N 1.997 122.350 120.400 -0.078 0.000 2.629 28 D HA -0.021 4.619 4.640 0.000 0.000 0.259 28 D C -0.803 175.452 176.300 -0.074 0.000 1.305 28 D CA 0.374 54.333 54.000 -0.069 0.000 0.937 28 D CB -0.841 39.918 40.800 -0.068 0.000 1.055 28 D HN 0.164 nan 8.370 nan 0.000 0.471 29 E N 0.531 120.686 120.200 -0.074 0.000 1.886 29 E HA -0.179 4.171 4.350 0.000 0.000 0.334 29 E C -0.132 176.428 176.600 -0.066 0.000 0.614 29 E CA 0.456 56.812 56.400 -0.072 0.000 1.244 29 E CB -0.164 29.504 29.700 -0.054 0.000 0.539 29 E HN 0.468 nan 8.360 nan 0.000 0.399 30 L N 2.049 123.222 121.223 -0.083 0.000 2.301 30 L HA 0.401 4.742 4.340 0.000 0.000 0.249 30 L C -0.186 176.643 176.870 -0.067 0.000 1.069 30 L CA -1.254 53.546 54.840 -0.066 0.000 0.865 30 L CB 1.639 43.659 42.059 -0.066 0.000 1.467 30 L HN 0.371 nan 8.230 nan 0.000 0.419 31 D N -0.718 119.660 120.400 -0.037 0.000 2.181 31 D HA 0.210 4.850 4.640 0.000 0.000 0.248 31 D C 0.202 176.510 176.300 0.013 0.000 1.020 31 D CA -0.498 53.492 54.000 -0.016 0.000 0.891 31 D CB 2.024 42.823 40.800 -0.001 0.000 1.187 31 D HN 0.377 nan 8.370 nan 0.000 0.443 32 E N 1.773 122.005 120.200 0.052 0.000 2.059 32 E HA -0.221 4.129 4.350 0.000 0.000 0.237 32 E C 2.156 178.842 176.600 0.144 0.000 1.023 32 E CA 2.324 58.819 56.400 0.157 0.000 0.918 32 E CB -1.144 28.654 29.700 0.164 0.000 0.824 32 E HN 0.790 nan 8.360 nan 0.000 0.534 33 G N -0.591 108.265 108.800 0.093 0.000 2.728 33 G HA2 -0.399 3.561 3.960 0.000 0.000 0.224 33 G HA3 -0.399 3.561 3.960 0.000 0.000 0.224 33 G C 1.703 176.639 174.900 0.060 0.000 1.123 33 G CA 2.156 47.296 45.100 0.066 0.000 0.755 33 G HN 0.349 nan 8.290 nan 0.000 0.622 34 T N 1.347 115.930 114.554 0.048 0.000 2.698 34 T HA 0.151 4.502 4.350 0.000 0.000 0.260 34 T C 2.854 177.584 174.700 0.049 0.000 1.044 34 T CA 1.773 63.893 62.100 0.033 0.000 1.149 34 T CB -0.654 68.221 68.868 0.012 0.000 0.864 34 T HN 0.476 nan 8.240 nan 0.000 0.419 35 A N 1.832 124.686 122.820 0.056 0.000 1.870 35 A HA -0.171 4.149 4.320 0.000 0.000 0.219 35 A C 2.322 180.001 177.584 0.158 0.000 1.224 35 A CA 1.897 53.979 52.037 0.075 0.000 0.650 35 A CB -1.276 17.736 19.000 0.019 0.000 0.836 35 A HN 0.483 nan 8.150 nan 0.000 0.454 36 L N -0.811 120.544 121.223 0.221 0.000 1.971 36 L HA -0.247 4.093 4.340 0.000 0.000 0.215 36 L C 2.889 179.808 176.870 0.081 0.000 1.072 36 L CA 1.819 56.746 54.840 0.145 0.000 0.758 36 L CB -0.959 41.154 42.059 0.090 0.000 0.889 36 L HN 0.399 nan 8.230 nan 0.000 0.433 37 S N -0.627 115.111 115.700 0.064 0.000 2.381 37 S HA -0.324 4.146 4.470 0.000 0.000 0.230 37 S C 2.043 176.665 174.600 0.037 0.000 1.052 37 S CA 2.096 60.321 58.200 0.041 0.000 1.068 37 S CB -0.411 62.808 63.200 0.031 0.000 0.918 37 S HN 0.338 nan 8.310 nan 0.000 0.448 38 R N 0.846 121.371 120.500 0.040 0.000 2.070 38 R HA 0.004 4.344 4.340 0.000 0.000 0.233 38 R C 1.758 178.079 176.300 0.035 0.000 1.137 38 R CA 1.279 57.397 56.100 0.030 0.000 0.945 38 R CB -0.465 29.849 30.300 0.024 0.000 0.845 38 R HN 0.330 nan 8.270 nan 0.000 0.430 39 L N 0.660 121.915 121.223 0.053 0.000 2.740 39 L HA 0.014 4.355 4.340 0.000 0.000 0.242 39 L C 1.376 178.268 176.870 0.036 0.000 1.175 39 L CA 1.004 55.875 54.840 0.053 0.000 0.859 39 L CB -0.283 41.828 42.059 0.087 0.000 0.992 39 L HN 0.726 nan 8.230 nan 0.000 0.454 40 G N -0.469 108.349 108.800 0.031 0.000 2.184 40 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 40 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 40 G C 0.418 175.332 174.900 0.023 0.000 0.975 40 G CA 0.046 45.160 45.100 0.024 0.000 0.642 40 G HN 0.302 nan 8.290 nan 0.000 0.536 41 L N 1.034 122.271 121.223 0.024 0.000 2.505 41 L HA 0.246 4.586 4.340 0.000 0.000 0.279 41 L C 1.770 178.660 176.870 0.033 0.000 1.211 41 L CA 0.283 55.134 54.840 0.020 0.000 1.059 41 L CB 0.414 42.476 42.059 0.005 0.000 1.340 41 L HN 0.277 nan 8.230 nan 0.000 0.447 42 K N 3.088 123.510 120.400 0.037 0.000 1.975 42 K HA -0.035 4.285 4.320 0.000 0.000 0.210 42 K C 1.057 177.702 176.600 0.074 0.000 1.041 42 K CA 0.636 56.950 56.287 0.046 0.000 0.942 42 K CB 0.290 32.814 32.500 0.040 0.000 0.729 42 K HN 0.470 nan 8.250 nan 0.000 0.439 43 R N 1.164 121.728 120.500 0.107 0.000 2.459 43 R HA 0.004 4.344 4.340 0.000 0.000 0.281 43 R C 1.302 177.776 176.300 0.291 0.000 1.050 43 R CA -0.197 56.039 56.100 0.226 0.000 1.055 43 R CB -0.412 30.024 30.300 0.228 0.000 1.045 43 R HN 0.470 nan 8.270 nan 0.000 0.495 44 Y N 0.093 120.394 120.300 0.002 0.000 2.132 44 Y HA -0.389 4.161 4.550 0.000 0.000 0.280 44 Y C 2.333 178.230 175.900 -0.005 0.000 1.193 44 Y CA 1.028 59.128 58.100 0.000 0.000 1.157 44 Y CB -1.475 36.989 38.460 0.007 0.000 0.966 44 Y HN 0.654 nan 8.280 nan 0.000 0.511 45 C N 1.020 120.298 119.300 -0.037 0.000 2.367 45 C HA -0.285 4.175 4.460 0.000 0.000 0.276 45 C C 2.650 177.617 174.990 -0.039 0.000 1.195 45 C CA 0.650 59.611 59.018 -0.094 0.000 1.756 45 C CB -1.899 25.757 27.740 -0.141 0.000 2.046 45 C HN 0.774 nan 8.230 nan 0.000 0.453 46 C N 0.537 119.826 119.300 -0.018 0.000 2.448 46 C HA 0.051 4.511 4.460 0.000 0.000 0.280 46 C C 2.965 177.937 174.990 -0.030 0.000 1.398 46 C CA 0.458 59.455 59.018 -0.035 0.000 1.774 46 C CB -1.561 26.170 27.740 -0.015 0.000 1.888 46 C HN 0.619 nan 8.230 nan 0.000 0.519 47 R N 1.810 122.321 120.500 0.019 0.000 2.070 47 R HA -0.119 4.221 4.340 0.000 0.000 0.227 47 R C 2.504 178.796 176.300 -0.013 0.000 1.147 47 R CA 1.901 58.012 56.100 0.018 0.000 0.924 47 R CB -0.395 29.951 30.300 0.077 0.000 0.827 47 R HN 0.537 nan 8.270 nan 0.000 0.431 48 R N 0.751 121.264 120.500 0.021 0.000 2.117 48 R HA -0.174 4.166 4.340 0.000 0.000 0.243 48 R C 1.971 178.246 176.300 -0.042 0.000 1.143 48 R CA 1.803 57.909 56.100 0.009 0.000 0.968 48 R CB -0.973 29.351 30.300 0.040 0.000 0.863 48 R HN 0.111 nan 8.270 nan 0.000 0.444 49 M N 0.586 120.133 119.600 -0.090 0.000 2.308 49 M HA -0.185 4.295 4.480 0.000 0.000 0.257 49 M C 1.833 178.048 176.300 -0.142 0.000 1.070 49 M CA 1.854 57.050 55.300 -0.174 0.000 1.080 49 M CB -0.340 32.126 32.600 -0.223 0.000 1.274 49 M HN 0.262 nan 8.290 nan 0.000 0.434 50 I N -0.793 119.688 120.570 -0.149 0.000 2.193 50 I HA -0.187 3.984 4.170 0.000 0.000 0.240 50 I C 2.286 178.325 176.117 -0.129 0.000 1.084 50 I CA 0.946 62.144 61.300 -0.171 0.000 1.365 50 I CB -1.729 36.083 38.000 -0.314 0.000 1.064 50 I HN 0.372 nan 8.210 nan 0.000 0.410 51 L N 0.526 121.656 121.223 -0.155 0.000 2.357 51 L HA -0.208 4.132 4.340 0.000 0.000 0.220 51 L C 1.965 178.864 176.870 0.049 0.000 1.123 51 L CA 1.995 56.806 54.840 -0.050 0.000 0.782 51 L CB -0.883 41.169 42.059 -0.011 0.000 0.910 51 L HN 0.217 nan 8.230 nan 0.000 0.442 52 T N -2.667 111.910 114.554 0.039 0.000 3.114 52 T HA 0.054 4.404 4.350 0.000 0.000 0.240 52 T C 0.229 174.970 174.700 0.068 0.000 0.983 52 T CA 0.116 62.249 62.100 0.056 0.000 1.151 52 T CB -0.340 68.547 68.868 0.031 0.000 0.974 52 T HN 0.442 nan 8.240 nan 0.000 0.442 53 H N 2.839 121.857 119.070 -0.087 0.000 3.212 53 H HA -0.046 4.511 4.556 0.000 0.000 0.292 53 H C -0.921 174.324 175.328 -0.137 0.000 0.922 53 H CA 0.564 56.519 56.048 -0.156 0.000 1.389 53 H CB -0.261 29.320 29.762 -0.302 0.000 1.321 53 H HN 0.021 nan 8.280 nan 0.000 0.563 54 V N 5.904 125.462 119.914 -0.594 0.000 2.427 54 V HA -0.027 4.094 4.120 0.000 0.000 0.286 54 V C 0.617 176.280 176.094 -0.718 0.000 1.034 54 V CA -0.453 61.611 62.300 -0.395 0.000 0.893 54 V CB 1.450 33.155 31.823 -0.196 0.000 0.982 54 V HN 0.794 nan 8.190 nan 0.000 0.452 55 D N 3.924 124.168 120.400 -0.259 0.000 3.085 55 D HA 0.230 4.870 4.640 0.000 0.000 0.243 55 D C 1.512 177.799 176.300 -0.022 0.000 1.232 55 D CA 0.146 54.108 54.000 -0.063 0.000 0.913 55 D CB -0.044 40.891 40.800 0.225 0.000 1.108 55 D HN 0.503 nan 8.370 nan 0.000 0.468 56 L N 0.404 121.567 121.223 -0.100 0.000 2.054 56 L HA -0.284 4.056 4.340 0.000 0.000 0.220 56 L C 2.446 179.258 176.870 -0.097 0.000 1.081 56 L CA 1.117 55.850 54.840 -0.178 0.000 0.780 56 L CB -0.688 41.251 42.059 -0.199 0.000 0.893 56 L HN 0.417 nan 8.230 nan 0.000 0.438 57 I N 0.003 120.756 120.570 0.305 0.000 2.161 57 I HA -0.441 3.729 4.170 0.000 0.000 0.246 57 I C 2.641 178.903 176.117 0.242 0.000 1.048 57 I CA 1.797 63.394 61.300 0.495 0.000 1.314 57 I CB -0.142 38.019 38.000 0.268 0.000 1.014 57 I HN 0.393 nan 8.210 nan 0.000 0.418 58 E N 0.999 121.271 120.200 0.119 0.000 2.086 58 E HA -0.306 4.044 4.350 0.000 0.000 0.200 58 E C 2.144 178.737 176.600 -0.013 0.000 1.012 58 E CA 1.978 58.419 56.400 0.069 0.000 0.812 58 E CB -0.349 29.395 29.700 0.073 0.000 0.743 58 E HN 0.647 nan 8.360 nan 0.000 0.453 59 K N -0.514 119.811 120.400 -0.125 0.000 2.217 59 K HA -0.055 4.265 4.320 0.000 0.000 0.202 59 K C 2.121 178.547 176.600 -0.290 0.000 1.051 59 K CA 0.662 56.797 56.287 -0.254 0.000 0.952 59 K CB -0.186 32.112 32.500 -0.337 0.000 0.736 59 K HN 0.013 nan 8.250 nan 0.000 0.453 60 F N 1.235 121.146 119.950 -0.064 0.000 2.102 60 F HA -0.136 4.392 4.527 0.000 0.000 0.298 60 F C 1.906 177.725 175.800 0.032 0.000 1.105 60 F CA 1.100 59.123 58.000 0.039 0.000 1.239 60 F CB -0.609 38.443 39.000 0.087 0.000 0.991 60 F HN -0.102 nan 8.300 nan 0.000 0.474 61 L N -0.645 120.702 121.223 0.207 0.000 2.265 61 L HA -0.161 4.179 4.340 0.000 0.000 0.215 61 L C 2.224 179.126 176.870 0.053 0.000 1.117 61 L CA 1.015 55.931 54.840 0.127 0.000 0.782 61 L CB -0.546 41.574 42.059 0.101 0.000 0.914 61 L HN 0.014 nan 8.230 nan 0.000 0.441 62 R N -1.278 119.187 120.500 -0.058 0.000 2.323 62 R HA 0.006 4.346 4.340 0.000 0.000 0.198 62 R C 0.444 176.672 176.300 -0.120 0.000 0.988 62 R CA -0.006 56.028 56.100 -0.111 0.000 1.041 62 R CB 0.077 30.267 30.300 -0.184 0.000 0.926 62 R HN 0.264 nan 8.270 nan 0.000 0.476 63 Y N -1.177 119.162 120.300 0.066 0.000 2.330 63 Y HA -0.050 4.500 4.550 0.000 0.000 0.387 63 Y C 1.543 177.470 175.900 0.046 0.000 1.365 63 Y CA -0.397 57.738 58.100 0.059 0.000 1.828 63 Y CB 0.367 38.877 38.460 0.082 0.000 1.696 63 Y HN -0.056 nan 8.280 nan 0.000 0.616 64 N N -0.298 118.560 118.700 0.262 0.000 2.476 64 N HA 0.151 4.891 4.740 0.000 0.000 0.234 64 N C -1.906 173.659 175.510 0.093 0.000 1.035 64 N CA -0.109 53.022 53.050 0.136 0.000 1.194 64 N CB -1.193 37.356 38.487 0.103 0.000 1.542 64 N HN 0.488 nan 8.380 nan 0.000 0.628 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.126 63.100 0.042 0.000 0.000 65 P CB 0.000 31.714 31.700 0.024 0.000 0.000