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 2duy_1_A DATA FIRST_RESID 11 DATA SEQUENCE PLPQAQTPVS LNEASLEELX ALPGIGPVLA RRIVEGRPYA RVEDLLKVKG DATA SEQUENCE IGPATLERLR PYLRP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.290 177.300 -0.017 0.000 1.155 11 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 11 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 12 L N 4.672 125.879 121.223 -0.026 0.000 2.407 12 L HA 0.412 4.752 4.340 0.000 0.000 0.282 12 L C -1.455 175.424 176.870 0.014 0.000 1.110 12 L CA -1.344 53.486 54.840 -0.017 0.000 0.863 12 L CB 1.173 43.203 42.059 -0.048 0.000 1.207 12 L HN 0.438 nan 8.230 nan 0.000 0.454 13 P HA 0.017 nan 4.420 nan 0.000 0.269 13 P C -0.017 177.304 177.300 0.035 0.000 1.209 13 P CA -0.333 62.780 63.100 0.022 0.000 0.776 13 P CB 0.945 32.654 31.700 0.014 0.000 0.876 14 Q N 1.753 121.574 119.800 0.035 0.000 2.170 14 Q HA -0.129 4.212 4.340 0.000 0.000 0.203 14 Q C 1.903 177.920 176.000 0.029 0.000 0.976 14 Q CA 1.899 57.724 55.803 0.038 0.000 0.858 14 Q CB -0.575 28.180 28.738 0.028 0.000 0.907 14 Q HN 0.669 nan 8.270 nan 0.000 0.433 15 A N 0.470 123.303 122.820 0.022 0.000 2.248 15 A HA -0.122 4.198 4.320 0.000 0.000 0.210 15 A C 1.434 179.030 177.584 0.019 0.000 1.174 15 A CA 0.714 52.761 52.037 0.017 0.000 0.750 15 A CB -0.039 18.969 19.000 0.013 0.000 0.780 15 A HN 0.341 nan 8.150 nan 0.000 0.478 16 Q N -0.319 119.497 119.800 0.026 0.000 2.171 16 Q HA 0.093 4.433 4.340 0.000 0.000 0.218 16 Q C -0.126 175.896 176.000 0.037 0.000 0.822 16 Q CA 0.400 56.219 55.803 0.026 0.000 0.987 16 Q CB 0.796 29.547 28.738 0.021 0.000 1.144 16 Q HN 0.646 nan 8.270 nan 0.000 0.494 17 T N -1.610 112.972 114.554 0.045 0.000 2.888 17 T HA 0.618 4.968 4.350 0.000 0.000 0.284 17 T C -2.620 172.098 174.700 0.030 0.000 1.017 17 T CA -2.056 60.079 62.100 0.058 0.000 1.022 17 T CB 1.690 70.615 68.868 0.095 0.000 1.013 17 T HN -0.235 nan 8.240 nan 0.000 0.465 18 P HA 0.378 nan 4.420 nan 0.000 0.275 18 P C -0.780 176.545 177.300 0.041 0.000 1.228 18 P CA -0.652 62.470 63.100 0.037 0.000 0.786 18 P CB 0.516 32.224 31.700 0.012 0.000 0.927 19 V N 2.057 122.005 119.914 0.055 0.000 2.530 19 V HA 0.140 4.260 4.120 0.000 0.000 0.282 19 V C 0.752 176.858 176.094 0.021 0.000 1.048 19 V CA -0.143 62.178 62.300 0.035 0.000 0.997 19 V CB 1.156 32.998 31.823 0.031 0.000 0.987 19 V HN 0.619 nan 8.190 nan 0.000 0.477 20 S N 4.616 120.327 115.700 0.019 0.000 2.474 20 S HA 0.301 4.771 4.470 0.000 0.000 0.276 20 S C 1.061 175.672 174.600 0.018 0.000 1.227 20 S CA -0.628 57.585 58.200 0.021 0.000 1.050 20 S CB 0.272 63.489 63.200 0.029 0.000 0.939 20 S HN 0.610 nan 8.310 nan 0.000 0.490 21 L N 4.553 125.776 121.223 -0.000 0.000 2.131 21 L HA -0.084 4.256 4.340 0.000 0.000 0.210 21 L C 1.941 178.882 176.870 0.118 0.000 1.092 21 L CA 0.834 55.653 54.840 -0.034 0.000 0.759 21 L CB -0.366 41.554 42.059 -0.231 0.000 0.903 21 L HN 0.612 nan 8.230 nan 0.000 0.435 22 N N -0.320 118.469 118.700 0.147 0.000 2.395 22 N HA -0.078 4.663 4.740 0.000 0.000 0.175 22 N C 1.302 176.865 175.510 0.088 0.000 1.029 22 N CA 0.868 54.011 53.050 0.156 0.000 0.897 22 N CB 0.272 38.833 38.487 0.124 0.000 0.991 22 N HN 0.461 nan 8.380 nan 0.000 0.441 23 E N -0.158 120.079 120.200 0.062 0.000 2.490 23 E HA 0.284 4.634 4.350 0.000 0.000 0.209 23 E C 0.153 176.773 176.600 0.033 0.000 0.971 23 E CA -0.293 56.132 56.400 0.042 0.000 0.988 23 E CB 0.804 30.524 29.700 0.033 0.000 1.029 23 E HN 0.135 nan 8.360 nan 0.000 0.496 24 A N 2.000 124.839 122.820 0.033 0.000 2.425 24 A HA 0.268 4.588 4.320 0.000 0.000 0.242 24 A C 0.666 178.263 177.584 0.022 0.000 1.077 24 A CA -0.225 51.825 52.037 0.022 0.000 0.781 24 A CB 0.319 19.328 19.000 0.015 0.000 1.020 24 A HN 0.184 nan 8.150 nan 0.000 0.494 25 S N 1.133 116.842 115.700 0.015 0.000 2.645 25 S HA 0.325 4.796 4.470 0.000 0.000 0.266 25 S C 1.030 175.636 174.600 0.010 0.000 1.258 25 S CA -0.091 58.117 58.200 0.013 0.000 0.990 25 S CB 0.592 63.797 63.200 0.009 0.000 0.967 25 S HN 0.936 nan 8.310 nan 0.000 0.556 26 L N 0.943 122.172 121.223 0.010 0.000 2.012 26 L HA -0.097 4.243 4.340 0.000 0.000 0.210 26 L C 2.592 179.461 176.870 -0.001 0.000 1.073 26 L CA 1.926 56.770 54.840 0.006 0.000 0.748 26 L CB -0.860 41.203 42.059 0.006 0.000 0.891 26 L HN 0.767 nan 8.230 nan 0.000 0.431 27 E N -0.222 119.977 120.200 -0.001 0.000 2.077 27 E HA -0.258 4.092 4.350 0.000 0.000 0.193 27 E C 2.100 178.695 176.600 -0.009 0.000 0.989 27 E CA 1.609 58.006 56.400 -0.005 0.000 0.800 27 E CB -0.244 29.454 29.700 -0.003 0.000 0.746 27 E HN 0.671 nan 8.360 nan 0.000 0.452 28 E N 0.591 120.788 120.200 -0.005 0.000 2.106 28 E HA -0.059 4.291 4.350 0.000 0.000 0.192 28 E C 1.084 177.675 176.600 -0.015 0.000 0.984 28 E CA 0.247 56.643 56.400 -0.007 0.000 0.806 28 E CB 0.033 29.734 29.700 0.001 0.000 0.750 28 E HN 0.118 nan 8.360 nan 0.000 0.458 32 L N 2.735 123.890 121.223 -0.115 0.000 2.426 32 L HA 0.324 4.664 4.340 0.000 0.000 0.271 32 L C -1.928 174.833 176.870 -0.180 0.000 1.169 32 L CA -1.756 52.974 54.840 -0.183 0.000 0.836 32 L CB 0.358 42.335 42.059 -0.136 0.000 1.112 32 L HN 0.165 nan 8.230 nan 0.000 0.465 33 P HA 0.003 nan 4.420 nan 0.000 0.262 33 P C 0.697 177.929 177.300 -0.112 0.000 1.199 33 P CA 0.614 63.606 63.100 -0.180 0.000 0.763 33 P CB 0.916 32.479 31.700 -0.227 0.000 0.790 34 G N 3.213 111.967 108.800 -0.077 0.000 2.176 34 G HA2 -0.195 3.766 3.960 0.000 0.000 0.253 34 G HA3 -0.195 3.766 3.960 0.000 0.000 0.253 34 G C 0.049 174.921 174.900 -0.047 0.000 0.979 34 G CA -0.400 44.669 45.100 -0.052 0.000 0.641 34 G HN 0.508 nan 8.290 nan 0.000 0.530 35 I N 2.079 122.616 120.570 -0.055 0.000 2.328 35 I HA 0.572 4.742 4.170 0.000 0.000 0.287 35 I C 1.136 177.232 176.117 -0.036 0.000 1.012 35 I CA -0.345 60.929 61.300 -0.044 0.000 1.195 35 I CB 0.424 38.393 38.000 -0.052 0.000 1.350 35 I HN 0.146 nan 8.210 nan 0.000 0.464 36 G N 7.826 116.611 108.800 -0.025 0.000 2.642 36 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 36 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 36 G C -1.624 173.268 174.900 -0.014 0.000 1.345 36 G CA -0.726 44.362 45.100 -0.019 0.000 1.043 36 G HN 0.398 nan 8.290 nan 0.000 0.528 37 P HA -0.078 nan 4.420 nan 0.000 0.218 37 P C 1.860 179.159 177.300 -0.001 0.000 1.149 37 P CA 0.797 63.893 63.100 -0.005 0.000 0.817 37 P CB 0.154 31.851 31.700 -0.004 0.000 0.785 38 V N 0.330 120.243 119.914 -0.002 0.000 2.323 38 V HA -0.176 3.944 4.120 0.000 0.000 0.244 38 V C 2.839 178.936 176.094 0.005 0.000 1.041 38 V CA 1.406 63.707 62.300 0.002 0.000 1.025 38 V CB -1.099 30.725 31.823 0.001 0.000 0.656 38 V HN 0.003 nan 8.190 nan 0.000 0.451 39 L N 0.026 121.249 121.223 0.000 0.000 2.093 39 L HA -0.103 4.238 4.340 0.000 0.000 0.208 39 L C 2.734 179.606 176.870 0.005 0.000 1.085 39 L CA 1.383 56.224 54.840 0.001 0.000 0.755 39 L CB -0.755 41.299 42.059 -0.009 0.000 0.904 39 L HN 0.359 nan 8.230 nan 0.000 0.435 40 A N 0.018 122.838 122.820 -0.000 0.000 1.902 40 A HA -0.253 4.068 4.320 0.000 0.000 0.217 40 A C 2.449 180.044 177.584 0.018 0.000 1.181 40 A CA 1.724 53.762 52.037 0.003 0.000 0.623 40 A CB -0.575 18.423 19.000 -0.003 0.000 0.818 40 A HN 0.318 nan 8.150 nan 0.000 0.443 41 R N -0.444 120.067 120.500 0.017 0.000 2.073 41 R HA -0.116 4.224 4.340 0.000 0.000 0.234 41 R C 2.394 178.715 176.300 0.035 0.000 1.134 41 R CA 1.602 57.715 56.100 0.023 0.000 0.952 41 R CB -0.237 30.072 30.300 0.015 0.000 0.850 41 R HN 0.539 nan 8.270 nan 0.000 0.433 42 R N 0.010 120.532 120.500 0.036 0.000 2.120 42 R HA -0.066 4.274 4.340 0.000 0.000 0.234 42 R C 2.334 178.688 176.300 0.091 0.000 1.123 42 R CA 1.396 57.526 56.100 0.050 0.000 0.975 42 R CB -0.267 30.058 30.300 0.041 0.000 0.866 42 R HN 0.300 nan 8.270 nan 0.000 0.446 43 I N 0.126 120.751 120.570 0.091 0.000 2.179 43 I HA -0.264 3.906 4.170 0.000 0.000 0.242 43 I C 2.180 178.432 176.117 0.225 0.000 1.088 43 I CA 1.182 62.577 61.300 0.157 0.000 1.357 43 I CB -0.234 37.791 38.000 0.041 0.000 1.051 43 I HN -0.024 nan 8.210 nan 0.000 0.409 44 V N 0.714 120.703 119.914 0.126 0.000 2.343 44 V HA -0.279 3.841 4.120 0.000 0.000 0.247 44 V C 2.283 178.421 176.094 0.074 0.000 1.051 44 V CA 1.903 64.266 62.300 0.105 0.000 1.036 44 V CB -0.702 31.155 31.823 0.058 0.000 0.654 44 V HN 0.443 nan 8.190 nan 0.000 0.451 45 E N 0.272 120.505 120.200 0.056 0.000 2.204 45 E HA -0.127 4.223 4.350 0.000 0.000 0.195 45 E C 2.138 178.736 176.600 -0.002 0.000 0.990 45 E CA 1.045 57.459 56.400 0.023 0.000 0.821 45 E CB -0.309 29.404 29.700 0.022 0.000 0.750 45 E HN 0.659 nan 8.360 nan 0.000 0.477 46 G N 0.953 109.768 108.800 0.025 0.000 2.985 46 G HA2 -0.056 3.904 3.960 0.000 0.000 0.209 46 G HA3 -0.056 3.904 3.960 0.000 0.000 0.209 46 G C 0.521 175.181 174.900 -0.400 0.000 1.165 46 G CA -0.387 44.666 45.100 -0.078 0.000 0.776 46 G HN 0.011 nan 8.290 nan 0.000 0.541 47 R N 1.064 121.384 120.500 -0.301 0.000 2.734 47 R HA 0.258 4.599 4.340 0.000 0.000 0.266 47 R C -1.878 174.246 176.300 -0.293 0.000 1.044 47 R CA -0.825 55.038 56.100 -0.395 0.000 1.128 47 R CB 0.149 30.397 30.300 -0.086 0.000 1.010 47 R HN 0.172 nan 8.270 nan 0.000 0.461 48 P HA 0.154 nan 4.420 nan 0.000 0.281 48 P C -1.435 175.592 177.300 -0.455 0.000 1.264 48 P CA -0.382 62.558 63.100 -0.267 0.000 0.824 48 P CB 0.690 32.328 31.700 -0.103 0.000 1.092 49 Y N -0.601 119.702 120.300 0.005 0.000 2.352 49 Y HA 0.463 5.014 4.550 0.000 0.000 0.339 49 Y C 1.388 177.292 175.900 0.005 0.000 0.992 49 Y CA -0.631 57.472 58.100 0.006 0.000 1.100 49 Y CB 1.876 40.340 38.460 0.007 0.000 1.192 49 Y HN 0.442 nan 8.280 nan 0.000 0.458 50 A N 3.721 126.611 122.820 0.117 0.000 2.030 50 A HA 0.133 4.453 4.320 0.000 0.000 0.215 50 A C 0.782 178.415 177.584 0.081 0.000 1.164 50 A CA 0.546 52.627 52.037 0.073 0.000 0.697 50 A CB 0.093 19.117 19.000 0.041 0.000 0.827 50 A HN 0.672 nan 8.150 nan 0.000 0.457 51 R N -2.245 118.318 120.500 0.104 0.000 2.764 51 R HA 0.448 4.788 4.340 0.000 0.000 0.270 51 R C -0.130 176.213 176.300 0.072 0.000 1.014 51 R CA -0.203 55.940 56.100 0.072 0.000 0.904 51 R CB 0.787 31.116 30.300 0.047 0.000 1.236 51 R HN -0.111 nan 8.270 nan 0.000 0.466 52 V N 0.895 120.824 119.914 0.025 0.000 2.490 52 V HA -0.189 3.931 4.120 0.000 0.000 0.250 52 V C 1.969 178.055 176.094 -0.014 0.000 1.061 52 V CA 2.271 64.558 62.300 -0.021 0.000 1.064 52 V CB -0.652 31.156 31.823 -0.025 0.000 0.670 52 V HN 0.756 nan 8.190 nan 0.000 0.461 53 E N 0.212 120.422 120.200 0.017 0.000 2.338 53 E HA -0.165 4.185 4.350 0.000 0.000 0.197 53 E C 1.614 178.244 176.600 0.050 0.000 1.007 53 E CA 0.597 57.011 56.400 0.023 0.000 0.849 53 E CB -0.310 29.404 29.700 0.024 0.000 0.774 53 E HN 0.565 nan 8.360 nan 0.000 0.506 54 D N -0.477 119.982 120.400 0.098 0.000 2.371 54 D HA -0.110 4.530 4.640 0.000 0.000 0.221 54 D C 1.481 177.913 176.300 0.219 0.000 0.986 54 D CA 0.166 54.273 54.000 0.179 0.000 0.899 54 D CB 0.040 41.005 40.800 0.277 0.000 0.902 54 D HN 0.195 nan 8.370 nan 0.000 0.530 55 L N 0.513 121.772 121.223 0.061 0.000 2.353 55 L HA -0.064 4.276 4.340 0.000 0.000 0.220 55 L C 1.857 178.752 176.870 0.042 0.000 1.133 55 L CA 0.900 55.721 54.840 -0.033 0.000 0.798 55 L CB -0.315 41.646 42.059 -0.163 0.000 0.922 55 L HN 0.030 nan 8.230 nan 0.000 0.445 56 L N -0.379 120.873 121.223 0.050 0.000 2.549 56 L HA -0.170 4.170 4.340 0.000 0.000 0.229 56 L C 2.217 179.121 176.870 0.057 0.000 1.158 56 L CA 0.979 55.844 54.840 0.041 0.000 0.842 56 L CB -0.538 41.540 42.059 0.032 0.000 0.952 56 L HN 0.436 nan 8.230 nan 0.000 0.452 57 K N -0.619 119.836 120.400 0.092 0.000 2.418 57 K HA 0.074 4.394 4.320 0.000 0.000 0.195 57 K C 0.404 177.053 176.600 0.082 0.000 1.035 57 K CA 0.100 56.436 56.287 0.082 0.000 1.003 57 K CB 0.082 32.636 32.500 0.089 0.000 0.793 57 K HN 0.023 nan 8.250 nan 0.000 0.494 58 V N 2.904 122.875 119.914 0.094 0.000 2.461 58 V HA 0.080 4.200 4.120 0.000 0.000 0.275 58 V C 0.107 176.227 176.094 0.043 0.000 1.047 58 V CA -0.760 61.587 62.300 0.078 0.000 0.955 58 V CB 1.089 32.961 31.823 0.082 0.000 0.988 58 V HN 0.254 nan 8.190 nan 0.000 0.471 59 K N 3.421 123.842 120.400 0.035 0.000 2.447 59 K HA 0.367 4.688 4.320 0.000 0.000 0.281 59 K C 1.163 177.773 176.600 0.017 0.000 1.031 59 K CA 1.036 57.336 56.287 0.022 0.000 1.019 59 K CB 0.130 32.641 32.500 0.019 0.000 0.918 59 K HN 1.052 nan 8.250 nan 0.000 0.476 60 G N 3.782 112.589 108.800 0.012 0.000 2.195 60 G HA2 -0.216 3.744 3.960 0.000 0.000 0.224 60 G HA3 -0.216 3.744 3.960 0.000 0.000 0.224 60 G C 0.131 175.033 174.900 0.003 0.000 0.990 60 G CA -0.047 45.056 45.100 0.006 0.000 0.639 60 G HN 0.607 nan 8.290 nan 0.000 0.514 61 I N 2.855 123.428 120.570 0.005 0.000 2.377 61 I HA 0.463 4.633 4.170 0.000 0.000 0.282 61 I C 1.317 177.435 176.117 0.002 0.000 1.091 61 I CA -0.212 61.087 61.300 -0.002 0.000 1.207 61 I CB 0.610 38.605 38.000 -0.008 0.000 1.429 61 I HN 0.181 nan 8.210 nan 0.000 0.491 62 G N 5.573 114.374 108.800 0.001 0.000 2.616 62 G HA2 0.220 4.180 3.960 0.000 0.000 0.268 62 G HA3 0.220 4.180 3.960 0.000 0.000 0.268 62 G C -1.865 173.036 174.900 0.003 0.000 1.213 62 G CA -0.957 44.145 45.100 0.003 0.000 0.926 62 G HN 0.326 nan 8.290 nan 0.000 0.523 63 P HA -0.088 nan 4.420 nan 0.000 0.218 63 P C 1.984 179.287 177.300 0.005 0.000 1.148 63 P CA 1.925 65.028 63.100 0.005 0.000 0.822 63 P CB 0.210 31.914 31.700 0.006 0.000 0.784 64 A N -1.156 121.666 122.820 0.004 0.000 1.969 64 A HA -0.133 4.187 4.320 0.000 0.000 0.218 64 A C 2.158 179.745 177.584 0.005 0.000 1.169 64 A CA 2.074 54.114 52.037 0.005 0.000 0.635 64 A CB -1.711 17.291 19.000 0.004 0.000 0.810 64 A HN 0.144 nan 8.150 nan 0.000 0.445 65 T N 0.106 114.661 114.554 0.001 0.000 2.737 65 T HA -0.107 4.243 4.350 0.000 0.000 0.265 65 T C 1.832 176.532 174.700 -0.000 0.000 1.038 65 T CA 1.457 63.556 62.100 -0.003 0.000 1.144 65 T CB -0.356 68.507 68.868 -0.009 0.000 0.866 65 T HN 0.272 nan 8.240 nan 0.000 0.434 66 L N 1.534 122.757 121.223 -0.001 0.000 2.046 66 L HA -0.000 4.340 4.340 0.000 0.000 0.208 66 L C 2.424 179.303 176.870 0.014 0.000 1.077 66 L CA 1.809 56.649 54.840 0.000 0.000 0.747 66 L CB -0.780 41.276 42.059 -0.004 0.000 0.896 66 L HN 0.295 nan 8.230 nan 0.000 0.432 67 E N -0.988 119.221 120.200 0.015 0.000 2.097 67 E HA -0.258 4.092 4.350 0.000 0.000 0.196 67 E C 2.085 178.708 176.600 0.039 0.000 1.000 67 E CA 1.099 57.512 56.400 0.021 0.000 0.804 67 E CB 0.060 29.769 29.700 0.016 0.000 0.740 67 E HN 0.365 nan 8.360 nan 0.000 0.454 68 R N -0.030 120.498 120.500 0.046 0.000 2.115 68 R HA -0.036 4.304 4.340 0.000 0.000 0.226 68 R C 2.394 178.788 176.300 0.156 0.000 1.100 68 R CA 0.658 56.807 56.100 0.082 0.000 0.980 68 R CB -0.461 29.868 30.300 0.048 0.000 0.875 68 R HN 0.338 nan 8.270 nan 0.000 0.445 69 L N 0.214 121.504 121.223 0.111 0.000 2.341 69 L HA 0.062 4.402 4.340 0.000 0.000 0.214 69 L C 2.444 179.425 176.870 0.185 0.000 1.115 69 L CA 0.409 55.346 54.840 0.163 0.000 0.820 69 L CB -0.252 41.834 42.059 0.045 0.000 0.944 69 L HN 0.043 nan 8.230 nan 0.000 0.452 70 R N 0.544 121.098 120.500 0.090 0.000 2.133 70 R HA -0.193 4.147 4.340 0.000 0.000 0.247 70 R C -0.274 176.026 176.300 0.000 0.000 1.151 70 R CA 1.602 57.723 56.100 0.036 0.000 0.971 70 R CB -1.700 28.606 30.300 0.010 0.000 0.866 70 R HN 0.366 nan 8.270 nan 0.000 0.447 71 P HA -0.116 nan 4.420 nan 0.000 0.220 71 P C 0.394 177.492 177.300 -0.337 0.000 1.148 71 P CA 1.224 64.171 63.100 -0.254 0.000 0.803 71 P CB -0.002 31.439 31.700 -0.432 0.000 0.782 72 Y N -1.871 118.417 120.300 -0.020 0.000 2.457 72 Y HA 0.237 4.787 4.550 0.000 0.000 0.263 72 Y C 1.079 176.964 175.900 -0.025 0.000 1.164 72 Y CA -0.201 57.887 58.100 -0.020 0.000 1.274 72 Y CB -0.278 38.170 38.460 -0.021 0.000 1.097 72 Y HN -0.150 nan 8.280 nan 0.000 0.523 73 L N 1.527 122.804 121.223 0.090 0.000 2.322 73 L HA 0.670 5.010 4.340 0.000 0.000 0.269 73 L C -0.184 176.691 176.870 0.009 0.000 1.012 73 L CA -1.123 53.739 54.840 0.038 0.000 0.815 73 L CB 2.095 44.160 42.059 0.009 0.000 1.295 73 L HN 0.024 nan 8.230 nan 0.000 0.438 74 R N 0.428 120.930 120.500 0.004 0.000 2.764 74 R HA 0.682 5.022 4.340 0.000 0.000 0.270 74 R C -3.034 173.272 176.300 0.009 0.000 1.014 74 R CA -1.927 54.177 56.100 0.006 0.000 0.904 74 R CB 0.971 31.277 30.300 0.010 0.000 1.236 74 R HN 0.154 nan 8.270 nan 0.000 0.466 75 P HA 0.000 nan 4.420 nan 0.000 0.000 75 P CA 0.000 63.133 63.100 0.055 0.000 0.000 75 P CB 0.000 31.737 31.700 0.062 0.000 0.000