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 3bd1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNAIDIAINK LGSVSALAAS LGVRQSAISN WRARGRVPAE RCIDIERVTN DATA SEQUENCE GAVICRELRP DVFGA 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 N N 3.066 121.776 118.700 0.016 0.000 2.626 2 N HA 0.530 5.275 4.740 0.008 0.000 0.249 2 N C 0.280 175.804 175.510 0.024 0.000 1.021 2 N CA 0.610 53.673 53.050 0.022 0.000 0.886 2 N CB 1.796 40.298 38.487 0.024 0.000 1.149 2 N HN 0.821 nan 8.380 nan 0.000 0.517 3 A N 4.137 126.971 122.820 0.023 0.000 1.933 3 A HA -0.093 4.232 4.320 0.008 0.000 0.218 3 A C 1.984 179.589 177.584 0.034 0.000 1.175 3 A CA 1.002 53.051 52.037 0.020 0.000 0.628 3 A CB -0.314 18.692 19.000 0.012 0.000 0.814 3 A HN 0.743 nan 8.150 nan 0.000 0.444 4 I N -0.204 120.397 120.570 0.053 0.000 2.226 4 I HA -0.222 3.953 4.170 0.008 0.000 0.245 4 I C 1.761 177.915 176.117 0.062 0.000 1.100 4 I CA 1.380 62.729 61.300 0.081 0.000 1.374 4 I CB -0.412 37.660 38.000 0.119 0.000 1.057 4 I HN 0.229 nan 8.210 nan 0.000 0.413 5 D N 0.983 121.410 120.400 0.044 0.000 2.144 5 D HA -0.109 4.536 4.640 0.008 0.000 0.200 5 D C 2.275 178.590 176.300 0.024 0.000 0.978 5 D CA 1.272 55.290 54.000 0.031 0.000 0.833 5 D CB -0.137 40.677 40.800 0.024 0.000 0.961 5 D HN 0.339 nan 8.370 nan 0.000 0.470 6 I N 1.220 121.803 120.570 0.022 0.000 2.226 6 I HA -0.262 3.913 4.170 0.008 0.000 0.245 6 I C 2.499 178.627 176.117 0.018 0.000 1.100 6 I CA 1.035 62.344 61.300 0.015 0.000 1.374 6 I CB -0.241 37.765 38.000 0.010 0.000 1.057 6 I HN -0.077 nan 8.210 nan 0.000 0.413 7 A N 1.120 123.956 122.820 0.027 0.000 1.902 7 A HA -0.172 4.153 4.320 0.008 0.000 0.217 7 A C 2.302 179.905 177.584 0.031 0.000 1.181 7 A CA 1.516 53.573 52.037 0.032 0.000 0.623 7 A CB -0.822 18.210 19.000 0.052 0.000 0.818 7 A HN 0.375 nan 8.150 nan 0.000 0.443 8 I N 0.100 120.690 120.570 0.033 0.000 2.226 8 I HA -0.270 3.904 4.170 0.008 0.000 0.245 8 I C 2.036 178.161 176.117 0.013 0.000 1.100 8 I CA 1.276 62.589 61.300 0.021 0.000 1.374 8 I CB -0.434 37.576 38.000 0.018 0.000 1.057 8 I HN 0.295 nan 8.210 nan 0.000 0.413 9 N N 0.767 119.475 118.700 0.012 0.000 2.244 9 N HA -0.184 4.561 4.740 0.008 0.000 0.183 9 N C 1.773 177.287 175.510 0.007 0.000 1.016 9 N CA 0.993 54.048 53.050 0.008 0.000 0.866 9 N CB -0.231 38.261 38.487 0.007 0.000 0.980 9 N HN 0.220 nan 8.380 nan 0.000 0.430 10 K N 1.063 121.468 120.400 0.009 0.000 2.057 10 K HA 0.049 4.374 4.320 0.008 0.000 0.207 10 K C 1.688 178.292 176.600 0.006 0.000 1.049 10 K CA 0.800 57.091 56.287 0.006 0.000 0.931 10 K CB -0.295 32.209 32.500 0.007 0.000 0.714 10 K HN 0.014 nan 8.250 nan 0.000 0.440 11 L N -1.211 120.017 121.223 0.008 0.000 2.179 11 L HA 0.101 4.446 4.340 0.008 0.000 0.208 11 L C 1.671 178.543 176.870 0.003 0.000 1.096 11 L CA 1.968 56.812 54.840 0.007 0.000 0.779 11 L CB -0.865 41.200 42.059 0.010 0.000 0.922 11 L HN 0.672 nan 8.230 nan 0.000 0.443 12 G N -0.539 108.263 108.800 0.003 0.000 2.278 12 G HA2 -0.218 3.747 3.960 0.008 0.000 0.210 12 G HA3 -0.218 3.747 3.960 0.008 0.000 0.210 12 G C 0.323 175.222 174.900 -0.002 0.000 1.000 12 G CA 0.341 45.441 45.100 0.000 0.000 0.635 12 G HN 0.543 nan 8.290 nan 0.000 0.495 13 S N -1.595 114.103 115.700 -0.004 0.000 2.587 13 S HA 0.632 5.107 4.470 0.008 0.000 0.269 13 S C 0.754 175.346 174.600 -0.014 0.000 1.154 13 S CA 0.232 58.426 58.200 -0.009 0.000 0.824 13 S CB 1.584 64.777 63.200 -0.012 0.000 1.118 13 S HN 0.934 nan 8.310 nan 0.000 0.462 14 V N 2.017 121.918 119.914 -0.023 0.000 2.332 14 V HA -0.186 3.939 4.120 0.008 0.000 0.248 14 V C 3.043 179.110 176.094 -0.046 0.000 1.055 14 V CA 2.678 64.954 62.300 -0.039 0.000 1.038 14 V CB -1.462 30.330 31.823 -0.052 0.000 0.651 14 V HN 1.065 nan 8.190 nan 0.000 0.450 15 S N 1.227 116.904 115.700 -0.037 0.000 2.368 15 S HA -0.187 4.288 4.470 0.008 0.000 0.225 15 S C 2.110 176.694 174.600 -0.026 0.000 1.030 15 S CA 1.465 59.644 58.200 -0.036 0.000 0.999 15 S CB -0.612 62.571 63.200 -0.028 0.000 0.844 15 S HN 0.586 nan 8.310 nan 0.000 0.459 16 A N 1.656 124.465 122.820 -0.017 0.000 1.898 16 A HA 0.131 4.456 4.320 0.008 0.000 0.216 16 A C 2.250 179.831 177.584 -0.005 0.000 1.181 16 A CA 1.480 53.511 52.037 -0.009 0.000 0.620 16 A CB -0.873 18.124 19.000 -0.005 0.000 0.819 16 A HN 0.518 nan 8.150 nan 0.000 0.442 17 L N -0.197 121.023 121.223 -0.006 0.000 2.056 17 L HA -0.031 4.314 4.340 0.008 0.000 0.207 17 L C 2.695 179.565 176.870 -0.001 0.000 1.078 17 L CA 2.117 56.961 54.840 0.008 0.000 0.749 17 L CB -0.849 41.219 42.059 0.015 0.000 0.901 17 L HN 0.344 nan 8.230 nan 0.000 0.433 18 A N -0.400 122.397 122.820 -0.038 0.000 1.883 18 A HA -0.181 4.144 4.320 0.008 0.000 0.217 18 A C 2.467 180.036 177.584 -0.024 0.000 1.186 18 A CA 2.111 54.111 52.037 -0.062 0.000 0.624 18 A CB -1.271 17.671 19.000 -0.097 0.000 0.822 18 A HN 0.581 nan 8.150 nan 0.000 0.444 19 A N -0.636 122.174 122.820 -0.017 0.000 1.883 19 A HA -0.095 4.230 4.320 0.008 0.000 0.217 19 A C 2.409 179.998 177.584 0.008 0.000 1.186 19 A CA 2.125 54.158 52.037 -0.006 0.000 0.624 19 A CB -0.931 18.066 19.000 -0.007 0.000 0.822 19 A HN 0.470 nan 8.150 nan 0.000 0.444 20 S N -0.519 115.189 115.700 0.013 0.000 2.442 20 S HA 0.011 4.486 4.470 0.008 0.000 0.236 20 S C 1.460 176.082 174.600 0.038 0.000 1.007 20 S CA 1.190 59.404 58.200 0.023 0.000 0.965 20 S CB -0.254 62.960 63.200 0.024 0.000 0.773 20 S HN 0.501 nan 8.310 nan 0.000 0.504 21 L N 0.040 121.294 121.223 0.051 0.000 2.616 21 L HA 0.284 4.629 4.340 0.008 0.000 0.229 21 L C 1.448 178.361 176.870 0.072 0.000 1.110 21 L CA 0.209 55.099 54.840 0.083 0.000 0.884 21 L CB -0.266 41.884 42.059 0.151 0.000 1.115 21 L HN 0.411 nan 8.230 nan 0.000 0.481 22 G N 1.704 110.528 108.800 0.041 0.000 2.246 22 G HA2 -0.227 3.737 3.960 0.008 0.000 0.273 22 G HA3 -0.227 3.737 3.960 0.008 0.000 0.273 22 G C 0.068 174.987 174.900 0.032 0.000 1.055 22 G CA 0.431 45.550 45.100 0.031 0.000 0.851 22 G HN 0.288 nan 8.290 nan 0.000 0.500 23 V N -4.134 115.788 119.914 0.013 0.000 3.113 23 V HA 0.904 5.029 4.120 0.008 0.000 0.316 23 V C 0.529 176.580 176.094 -0.071 0.000 1.125 23 V CA -1.976 60.313 62.300 -0.018 0.000 1.026 23 V CB 1.676 33.480 31.823 -0.031 0.000 1.080 23 V HN 0.297 nan 8.190 nan 0.000 0.444 24 R N 1.008 121.452 120.500 -0.094 0.000 2.539 24 R HA 0.297 4.642 4.340 0.008 0.000 0.275 24 R C 1.177 177.375 176.300 -0.171 0.000 1.077 24 R CA -0.197 55.840 56.100 -0.106 0.000 1.097 24 R CB 0.755 31.005 30.300 -0.085 0.000 1.018 24 R HN 0.871 nan 8.270 nan 0.000 0.483 25 Q N 0.721 120.439 119.800 -0.137 0.000 2.152 25 Q HA -0.186 4.159 4.340 0.008 0.000 0.206 25 Q C 1.904 177.788 176.000 -0.194 0.000 0.985 25 Q CA 2.321 58.030 55.803 -0.156 0.000 0.863 25 Q CB -0.034 28.644 28.738 -0.101 0.000 0.904 25 Q HN 0.741 nan 8.270 nan 0.000 0.422 26 S N 0.425 116.030 115.700 -0.159 0.000 2.400 26 S HA -0.145 4.330 4.470 0.008 0.000 0.232 26 S C 2.102 176.558 174.600 -0.240 0.000 1.025 26 S CA 0.910 59.018 58.200 -0.153 0.000 0.993 26 S CB -0.285 62.857 63.200 -0.097 0.000 0.808 26 S HN 0.407 nan 8.310 nan 0.000 0.478 27 A N 2.593 125.209 122.820 -0.340 0.000 1.877 27 A HA 0.055 4.380 4.320 0.008 0.000 0.216 27 A C 2.249 179.143 177.584 -1.150 0.000 1.186 27 A CA 1.499 53.180 52.037 -0.595 0.000 0.620 27 A CB -0.728 17.959 19.000 -0.521 0.000 0.822 27 A HN 0.506 nan 8.150 nan 0.000 0.443 28 I N 0.421 120.400 120.570 -0.985 0.000 2.163 28 I HA -0.196 3.979 4.170 0.008 0.000 0.243 28 I C 2.577 178.477 176.117 -0.361 0.000 1.085 28 I CA 1.845 62.673 61.300 -0.787 0.000 1.347 28 I CB -1.700 36.063 38.000 -0.395 0.000 1.044 28 I HN 0.224 nan 8.210 nan 0.000 0.408 29 S N 0.630 116.175 115.700 -0.258 0.000 2.368 29 S HA -0.206 4.269 4.470 0.008 0.000 0.225 29 S C 1.859 176.417 174.600 -0.071 0.000 1.030 29 S CA 1.530 59.658 58.200 -0.120 0.000 0.999 29 S CB -0.578 62.563 63.200 -0.098 0.000 0.844 29 S HN 0.521 nan 8.310 nan 0.000 0.459 30 N N -0.291 118.342 118.700 -0.112 0.000 2.120 30 N HA -0.156 4.589 4.740 0.008 0.000 0.188 30 N C 1.444 177.049 175.510 0.158 0.000 1.024 30 N CA 1.368 54.421 53.050 0.005 0.000 0.852 30 N CB -0.132 38.362 38.487 0.012 0.000 1.003 30 N HN 0.423 nan 8.380 nan 0.000 0.424 31 W N 1.643 122.947 121.300 0.008 0.000 2.358 31 W HA -0.021 4.640 4.660 0.001 0.000 0.303 31 W C 2.567 179.092 176.519 0.009 0.000 1.208 31 W CA 0.227 57.578 57.345 0.010 0.000 1.274 31 W CB -1.162 28.305 29.460 0.012 0.000 1.138 31 W HN 0.176 nan 8.180 nan 0.000 0.515 32 R N 0.585 121.216 120.500 0.218 0.000 2.075 32 R HA -0.092 4.253 4.340 0.008 0.000 0.232 32 R C 2.317 178.671 176.300 0.090 0.000 1.126 32 R CA 1.854 58.030 56.100 0.127 0.000 0.963 32 R CB -0.572 29.771 30.300 0.072 0.000 0.858 32 R HN 0.025 nan 8.270 nan 0.000 0.435 33 A N 1.994 124.859 122.820 0.074 0.000 1.908 33 A HA -0.206 4.119 4.320 0.008 0.000 0.218 33 A C 2.077 179.697 177.584 0.061 0.000 1.181 33 A CA 1.746 53.815 52.037 0.054 0.000 0.627 33 A CB -0.509 18.515 19.000 0.040 0.000 0.818 33 A HN 0.541 nan 8.150 nan 0.000 0.445 34 R N -1.138 119.413 120.500 0.085 0.000 2.317 34 R HA 0.282 4.627 4.340 0.008 0.000 0.208 34 R C 1.052 177.391 176.300 0.066 0.000 0.914 34 R CA 0.870 57.014 56.100 0.073 0.000 1.060 34 R CB -0.589 29.761 30.300 0.084 0.000 1.015 34 R HN 0.873 nan 8.270 nan 0.000 0.498 35 G N 1.481 110.328 108.800 0.078 0.000 2.221 35 G HA2 -0.340 3.625 3.960 0.008 0.000 0.265 35 G HA3 -0.340 3.625 3.960 0.008 0.000 0.265 35 G C -0.291 174.641 174.900 0.052 0.000 1.041 35 G CA 0.567 45.705 45.100 0.063 0.000 0.807 35 G HN 0.535 nan 8.290 nan 0.000 0.502 36 R N -0.605 119.933 120.500 0.064 0.000 2.542 36 R HA 0.479 4.824 4.340 0.008 0.000 0.284 36 R C 0.095 176.344 176.300 -0.086 0.000 1.167 36 R CA -0.197 55.902 56.100 -0.001 0.000 1.000 36 R CB 1.550 31.844 30.300 -0.011 0.000 1.229 36 R HN 0.805 nan 8.270 nan 0.000 0.416 37 V N 2.166 121.965 119.914 -0.192 0.000 2.732 37 V HA 0.620 4.745 4.120 0.008 0.000 0.297 37 V C -2.346 173.412 176.094 -0.560 0.000 1.060 37 V CA -1.912 60.032 62.300 -0.593 0.000 1.038 37 V CB 0.771 32.299 31.823 -0.490 0.000 1.003 37 V HN 0.614 nan 8.190 nan 0.000 0.481 38 P HA 0.202 nan 4.420 nan 0.000 0.266 38 P C 0.665 177.813 177.300 -0.253 0.000 1.195 38 P CA 0.573 63.419 63.100 -0.423 0.000 0.768 38 P CB 0.873 32.328 31.700 -0.408 0.000 0.838 39 A N 4.195 126.939 122.820 -0.127 0.000 1.940 39 A HA -0.198 4.127 4.320 0.008 0.000 0.219 39 A C 1.700 179.292 177.584 0.013 0.000 1.176 39 A CA 1.521 53.540 52.037 -0.029 0.000 0.631 39 A CB -0.923 18.030 19.000 -0.078 0.000 0.814 39 A HN 0.669 nan 8.150 nan 0.000 0.446 40 E N -0.830 119.347 120.200 -0.038 0.000 2.511 40 E HA -0.110 4.245 4.350 0.008 0.000 0.196 40 E C 0.841 177.433 176.600 -0.014 0.000 1.066 40 E CA 0.385 56.781 56.400 -0.007 0.000 0.871 40 E CB -0.155 29.537 29.700 -0.012 0.000 0.863 40 E HN 0.396 nan 8.360 nan 0.000 0.520 41 R N -0.182 120.272 120.500 -0.076 0.000 2.397 41 R HA 0.231 4.576 4.340 0.008 0.000 0.241 41 R C 1.796 178.054 176.300 -0.071 0.000 0.914 41 R CA 0.009 56.060 56.100 -0.083 0.000 1.071 41 R CB -1.074 29.117 30.300 -0.181 0.000 1.116 41 R HN 0.193 nan 8.270 nan 0.000 0.524 42 C N 0.705 119.978 119.300 -0.045 0.000 2.432 42 C HA 0.020 4.485 4.460 0.008 0.000 0.277 42 C C 2.623 177.537 174.990 -0.126 0.000 1.249 42 C CA 0.454 59.419 59.018 -0.088 0.000 1.725 42 C CB -0.759 26.939 27.740 -0.071 0.000 2.028 42 C HN 0.368 nan 8.230 nan 0.000 0.477 43 I N 1.152 121.672 120.570 -0.085 0.000 2.208 43 I HA -0.222 3.953 4.170 0.008 0.000 0.245 43 I C 2.129 178.219 176.117 -0.046 0.000 1.097 43 I CA 1.581 62.831 61.300 -0.082 0.000 1.363 43 I CB -0.603 37.383 38.000 -0.023 0.000 1.051 43 I HN 0.385 nan 8.210 nan 0.000 0.413 44 D N 0.972 121.363 120.400 -0.016 0.000 2.117 44 D HA -0.150 4.495 4.640 0.008 0.000 0.197 44 D C 2.238 178.543 176.300 0.008 0.000 0.987 44 D CA 1.413 55.417 54.000 0.007 0.000 0.829 44 D CB -0.193 40.626 40.800 0.032 0.000 0.961 44 D HN 0.363 nan 8.370 nan 0.000 0.460 45 I N 0.951 121.522 120.570 0.001 0.000 2.252 45 I HA -0.217 3.958 4.170 0.008 0.000 0.245 45 I C 2.514 178.621 176.117 -0.017 0.000 1.102 45 I CA 0.962 62.269 61.300 0.012 0.000 1.385 45 I CB -0.222 37.790 38.000 0.019 0.000 1.064 45 I HN -0.011 nan 8.210 nan 0.000 0.414 46 E N 1.340 121.507 120.200 -0.056 0.000 2.085 46 E HA -0.261 4.094 4.350 0.008 0.000 0.194 46 E C 2.369 178.945 176.600 -0.040 0.000 0.994 46 E CA 1.361 57.721 56.400 -0.067 0.000 0.801 46 E CB 0.079 29.710 29.700 -0.115 0.000 0.743 46 E HN 0.392 nan 8.360 nan 0.000 0.453 47 R N -0.016 120.466 120.500 -0.030 0.000 2.066 47 R HA -0.112 4.233 4.340 0.008 0.000 0.232 47 R C 2.686 178.982 176.300 -0.006 0.000 1.131 47 R CA 1.570 57.661 56.100 -0.016 0.000 0.955 47 R CB -0.464 29.830 30.300 -0.010 0.000 0.851 47 R HN 0.273 nan 8.270 nan 0.000 0.432 48 V N -0.552 119.364 119.914 0.003 0.000 2.626 48 V HA -0.116 4.009 4.120 0.008 0.000 0.252 48 V C 1.994 178.093 176.094 0.007 0.000 1.067 48 V CA 2.032 64.338 62.300 0.010 0.000 1.081 48 V CB -0.881 30.955 31.823 0.022 0.000 0.686 48 V HN 0.405 nan 8.190 nan 0.000 0.468 49 T N -2.554 112.002 114.554 0.003 0.000 3.169 49 T HA 0.067 4.422 4.350 0.008 0.000 0.250 49 T C 1.110 175.806 174.700 -0.005 0.000 1.111 49 T CA 0.487 62.588 62.100 0.001 0.000 1.010 49 T CB -1.215 67.654 68.868 0.001 0.000 0.984 49 T HN 0.737 nan 8.240 nan 0.000 0.537 50 N N 0.768 119.463 118.700 -0.008 0.000 2.725 50 N HA -0.247 4.498 4.740 0.008 0.000 0.249 50 N C 0.932 176.433 175.510 -0.015 0.000 1.103 50 N CA 0.472 53.516 53.050 -0.010 0.000 0.707 50 N CB -1.432 37.051 38.487 -0.006 0.000 1.043 50 N HN 0.974 nan 8.380 nan 0.000 0.553 51 G N -1.814 106.973 108.800 -0.022 0.000 2.148 51 G HA2 -0.282 3.683 3.960 0.008 0.000 0.254 51 G HA3 -0.282 3.683 3.960 0.008 0.000 0.254 51 G C 0.905 175.790 174.900 -0.025 0.000 0.981 51 G CA 0.997 46.079 45.100 -0.029 0.000 0.670 51 G HN 0.936 nan 8.290 nan 0.000 0.528 52 A N -1.017 121.793 122.820 -0.017 0.000 2.019 52 A HA 0.444 4.769 4.320 0.008 0.000 0.219 52 A C 1.544 179.118 177.584 -0.016 0.000 1.164 52 A CA 2.358 54.388 52.037 -0.013 0.000 0.644 52 A CB -0.248 18.748 19.000 -0.006 0.000 0.805 52 A HN 1.990 nan 8.150 nan 0.000 0.449 53 V N -2.280 117.620 119.914 -0.023 0.000 2.914 53 V HA 0.773 4.898 4.120 0.008 0.000 0.314 53 V C -0.441 175.617 176.094 -0.059 0.000 1.084 53 V CA -1.101 61.179 62.300 -0.033 0.000 0.963 53 V CB 1.578 33.387 31.823 -0.023 0.000 1.025 53 V HN 0.540 nan 8.190 nan 0.000 0.432 54 I N 0.032 120.555 120.570 -0.079 0.000 2.910 54 I HA 0.554 4.729 4.170 0.008 0.000 0.310 54 I C 1.265 177.262 176.117 -0.200 0.000 1.043 54 I CA -0.678 60.544 61.300 -0.129 0.000 1.053 54 I CB 1.673 39.609 38.000 -0.107 0.000 1.242 54 I HN 0.628 nan 8.210 nan 0.000 0.452 55 C N 1.027 120.108 119.300 -0.365 0.000 2.401 55 C HA -0.134 4.331 4.460 0.008 0.000 0.276 55 C C 2.703 177.450 174.990 -0.406 0.000 1.233 55 C CA 1.552 60.153 59.018 -0.696 0.000 1.753 55 C CB -1.508 25.267 27.740 -1.607 0.000 2.029 55 C HN 0.993 nan 8.230 nan 0.000 0.478 56 R N 1.448 121.825 120.500 -0.205 0.000 2.148 56 R HA -0.087 4.258 4.340 0.008 0.000 0.227 56 R C 1.780 178.087 176.300 0.011 0.000 1.103 56 R CA 1.580 57.688 56.100 0.013 0.000 0.983 56 R CB -0.544 29.771 30.300 0.025 0.000 0.874 56 R HN 0.627 nan 8.270 nan 0.000 0.451 57 E N -0.370 119.811 120.200 -0.033 0.000 2.158 57 E HA -0.080 4.275 4.350 0.008 0.000 0.191 57 E C 1.807 178.404 176.600 -0.005 0.000 0.982 57 E CA 1.126 57.517 56.400 -0.014 0.000 0.823 57 E CB -0.019 29.666 29.700 -0.024 0.000 0.766 57 E HN 0.300 nan 8.360 nan 0.000 0.468 58 L N 0.049 121.257 121.223 -0.024 0.000 2.095 58 L HA -0.013 4.332 4.340 0.008 0.000 0.204 58 L C 0.992 177.883 176.870 0.034 0.000 1.080 58 L CA 0.753 55.588 54.840 -0.008 0.000 0.759 58 L CB 0.239 42.270 42.059 -0.048 0.000 0.914 58 L HN -0.094 nan 8.230 nan 0.000 0.439 59 R N -0.529 120.034 120.500 0.105 0.000 2.718 59 R HA 0.215 4.560 4.340 0.008 0.000 0.266 59 R C -2.107 174.305 176.300 0.186 0.000 1.776 59 R CA -1.522 54.668 56.100 0.151 0.000 1.567 59 R CB 0.539 30.960 30.300 0.201 0.000 1.336 59 R HN -0.052 nan 8.270 nan 0.000 0.619 60 P HA -0.118 nan 4.420 nan 0.000 0.226 60 P C 0.597 177.928 177.300 0.052 0.000 1.153 60 P CA 1.006 64.156 63.100 0.084 0.000 0.777 60 P CB 0.308 32.036 31.700 0.048 0.000 0.794 61 D N -0.760 119.655 120.400 0.026 0.000 2.347 61 D HA -0.045 4.600 4.640 0.008 0.000 0.215 61 D C 1.469 177.732 176.300 -0.061 0.000 0.976 61 D CA 0.542 54.534 54.000 -0.013 0.000 0.884 61 D CB -0.539 40.250 40.800 -0.019 0.000 0.915 61 D HN 0.096 nan 8.370 nan 0.000 0.526 62 V N -0.906 118.955 119.914 -0.089 0.000 3.013 62 V HA 0.194 4.319 4.120 0.008 0.000 0.238 62 V C 0.452 176.295 176.094 -0.418 0.000 1.161 62 V CA 0.250 62.362 62.300 -0.312 0.000 1.170 62 V CB -0.051 31.484 31.823 -0.480 0.000 0.917 62 V HN -0.066 nan 8.190 nan 0.000 0.478 63 F N 0.345 120.280 119.950 -0.025 0.000 2.440 63 F HA 0.708 5.239 4.527 0.007 0.000 0.328 63 F C 0.989 176.779 175.800 -0.016 0.000 1.070 63 F CA -0.442 57.546 58.000 -0.021 0.000 1.011 63 F CB 0.748 39.734 39.000 -0.023 0.000 1.226 63 F HN 0.069 nan 8.300 nan 0.000 0.491 64 G N -0.075 108.833 108.800 0.180 0.000 2.477 64 G HA2 0.598 4.563 3.960 0.008 0.000 0.304 64 G HA3 0.598 4.563 3.960 0.008 0.000 0.304 64 G C -0.924 174.025 174.900 0.082 0.000 1.175 64 G CA -0.479 44.675 45.100 0.090 0.000 0.907 64 G HN 0.868 nan 8.290 nan 0.000 0.509 65 A N 0.000 122.849 122.820 0.049 0.000 0.000 65 A HA 0.000 4.325 4.320 0.008 0.000 0.000 65 A CA 0.000 52.057 52.037 0.034 0.000 0.000 65 A CB 0.000 19.015 19.000 0.025 0.000 0.000 65 A HN 0.000 nan 8.150 nan 0.000 0.000