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 1bgy_1_H DATA FIRST_RESID 15 DATA SEQUENCE DPLTTVREQc EQLEKCVKAR ERLELcDERV SSRSQTEEDc TEELLDFLHA DATA SEQUENCE RDHcVAHKLF NSLK 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.285 176.300 -0.024 0.000 2.045 15 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 15 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 16 P HA -0.123 nan 4.420 nan 0.000 0.213 16 P C 1.996 179.272 177.300 -0.039 0.000 1.170 16 P CA 0.931 64.005 63.100 -0.042 0.000 0.902 16 P CB 0.069 31.732 31.700 -0.063 0.000 0.789 17 L N 0.216 121.414 121.223 -0.043 0.000 1.997 17 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 17 L C 2.466 179.323 176.870 -0.022 0.000 1.074 17 L CA 3.215 58.033 54.840 -0.036 0.000 0.763 17 L CB -1.866 40.174 42.059 -0.033 0.000 0.890 17 L HN 0.124 nan 8.230 nan 0.000 0.434 18 T N -4.999 109.546 114.554 -0.015 0.000 2.833 18 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 18 T C 1.656 176.355 174.700 -0.002 0.000 1.054 18 T CA 1.707 63.804 62.100 -0.005 0.000 1.135 18 T CB -1.125 67.740 68.868 -0.003 0.000 0.869 18 T HN 0.482 nan 8.240 nan 0.000 0.466 19 T N 2.572 117.122 114.554 -0.007 0.000 2.698 19 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 19 T C 2.275 176.972 174.700 -0.004 0.000 1.044 19 T CA 1.416 63.514 62.100 -0.004 0.000 1.149 19 T CB -0.785 68.079 68.868 -0.008 0.000 0.864 19 T HN 0.408 nan 8.240 nan 0.000 0.419 20 V N 1.578 121.486 119.914 -0.011 0.000 2.380 20 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 20 V C 2.542 178.626 176.094 -0.016 0.000 1.063 20 V CA 1.622 63.913 62.300 -0.015 0.000 1.055 20 V CB -0.955 30.854 31.823 -0.022 0.000 0.657 20 V HN 0.307 nan 8.190 nan 0.000 0.455 21 R N 0.195 120.687 120.500 -0.013 0.000 2.094 21 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 21 R C 2.502 178.808 176.300 0.010 0.000 1.137 21 R CA 2.339 58.433 56.100 -0.011 0.000 0.943 21 R CB -0.381 29.921 30.300 0.002 0.000 0.850 21 R HN 0.689 nan 8.270 nan 0.000 0.433 22 E N 0.321 120.536 120.200 0.026 0.000 2.021 22 E HA -0.285 4.065 4.350 -0.000 0.000 0.200 22 E C 2.185 178.805 176.600 0.034 0.000 1.015 22 E CA 1.680 58.106 56.400 0.043 0.000 0.824 22 E CB -0.161 29.558 29.700 0.032 0.000 0.762 22 E HN 0.390 nan 8.360 nan 0.000 0.454 23 Q N 0.055 119.865 119.800 0.016 0.000 2.082 23 Q HA -0.272 4.068 4.340 -0.000 0.000 0.211 23 Q C 2.535 178.540 176.000 0.007 0.000 1.002 23 Q CA 1.969 57.779 55.803 0.011 0.000 0.868 23 Q CB -0.583 28.156 28.738 0.002 0.000 0.931 23 Q HN 0.414 nan 8.270 nan 0.000 0.414 24 c N 1.252 119.845 118.600 -0.012 0.000 2.396 24 c HA -0.153 4.417 4.570 -0.000 0.000 0.277 24 c C 2.241 176.317 174.090 -0.023 0.000 1.231 24 c CA 1.382 57.689 56.329 -0.037 0.000 1.775 24 c CB -1.276 41.187 42.510 -0.078 0.000 2.036 24 c HN 0.624 nan 8.230 nan 0.000 0.484 25 E N 0.408 120.620 120.200 0.021 0.000 2.445 25 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 25 E C 1.575 178.247 176.600 0.120 0.000 1.069 25 E CA 0.218 56.685 56.400 0.113 0.000 0.871 25 E CB -0.395 29.491 29.700 0.310 0.000 0.991 25 E HN 0.687 nan 8.360 nan 0.000 0.481 26 Q N 0.864 120.703 119.800 0.065 0.000 2.282 26 Q HA 0.201 4.541 4.340 -0.000 0.000 0.206 26 Q C 0.014 176.040 176.000 0.043 0.000 0.878 26 Q CA -0.182 55.653 55.803 0.054 0.000 0.944 26 Q CB 0.395 29.155 28.738 0.037 0.000 1.100 26 Q HN 0.357 nan 8.270 nan 0.000 0.509 27 L N 1.109 122.356 121.223 0.040 0.000 2.350 27 L HA 0.185 4.525 4.340 -0.000 0.000 0.275 27 L C 1.285 178.181 176.870 0.043 0.000 1.099 27 L CA -0.531 54.328 54.840 0.032 0.000 0.808 27 L CB 0.750 42.819 42.059 0.018 0.000 1.149 27 L HN 0.092 nan 8.230 nan 0.000 0.442 28 E N 2.049 122.271 120.200 0.037 0.000 2.253 28 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 28 E C 1.263 177.893 176.600 0.049 0.000 1.014 28 E CA 1.632 58.055 56.400 0.039 0.000 0.823 28 E CB -0.060 29.658 29.700 0.030 0.000 0.736 28 E HN 0.598 nan 8.360 nan 0.000 0.478 29 K N -0.408 120.023 120.400 0.051 0.000 2.361 29 K HA 0.083 4.403 4.320 -0.000 0.000 0.196 29 K C 2.129 178.778 176.600 0.082 0.000 1.039 29 K CA 0.313 56.637 56.287 0.061 0.000 1.001 29 K CB 0.128 32.663 32.500 0.059 0.000 0.795 29 K HN 0.065 nan 8.250 nan 0.000 0.495 30 C N 0.665 120.017 119.300 0.088 0.000 2.519 30 C HA 0.033 4.493 4.460 -0.000 0.000 0.281 30 C C 2.651 177.761 174.990 0.201 0.000 1.331 30 C CA 0.057 59.161 59.018 0.145 0.000 1.725 30 C CB -0.360 27.443 27.740 0.105 0.000 2.079 30 C HN 0.223 nan 8.230 nan 0.000 0.496 31 V N 1.222 121.213 119.914 0.129 0.000 2.231 31 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 31 V C 2.553 178.698 176.094 0.085 0.000 1.054 31 V CA 2.422 64.781 62.300 0.097 0.000 1.015 31 V CB -0.628 31.233 31.823 0.063 0.000 0.638 31 V HN 0.563 nan 8.190 nan 0.000 0.444 32 K N -0.316 120.129 120.400 0.075 0.000 2.113 32 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 32 K C 1.703 178.345 176.600 0.070 0.000 1.047 32 K CA 1.841 58.165 56.287 0.061 0.000 0.928 32 K CB -0.250 32.282 32.500 0.053 0.000 0.716 32 K HN 0.499 nan 8.250 nan 0.000 0.446 33 A N 0.113 122.996 122.820 0.105 0.000 2.308 33 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 33 A C 1.653 179.323 177.584 0.143 0.000 1.216 33 A CA -0.131 51.977 52.037 0.119 0.000 0.864 33 A CB -0.014 19.068 19.000 0.136 0.000 0.902 33 A HN 0.225 nan 8.150 nan 0.000 0.499 34 R N 0.052 120.623 120.500 0.118 0.000 2.246 34 R HA 0.021 4.361 4.340 -0.000 0.000 0.199 34 R C 1.161 177.438 176.300 -0.039 0.000 0.984 34 R CA 0.726 56.826 56.100 0.001 0.000 1.015 34 R CB 0.003 30.264 30.300 -0.065 0.000 0.930 34 R HN 0.641 nan 8.270 nan 0.000 0.475 35 E N -0.006 120.194 120.200 0.000 0.000 2.204 35 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 35 E C 1.793 178.388 176.600 -0.008 0.000 0.990 35 E CA 0.993 57.389 56.400 -0.007 0.000 0.821 35 E CB 0.091 29.796 29.700 0.008 0.000 0.750 35 E HN 0.296 nan 8.360 nan 0.000 0.477 36 R N 0.358 120.860 120.500 0.004 0.000 2.115 36 R HA 0.000 4.340 4.340 -0.000 0.000 0.226 36 R C 2.360 178.655 176.300 -0.009 0.000 1.100 36 R CA 0.574 56.678 56.100 0.007 0.000 0.980 36 R CB -0.154 30.162 30.300 0.026 0.000 0.875 36 R HN 0.139 nan 8.270 nan 0.000 0.445 37 L N 0.864 122.068 121.223 -0.031 0.000 2.056 37 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 37 L C 2.195 179.023 176.870 -0.070 0.000 1.078 37 L CA 1.220 56.020 54.840 -0.067 0.000 0.749 37 L CB -0.158 41.802 42.059 -0.166 0.000 0.901 37 L HN 0.198 nan 8.230 nan 0.000 0.433 38 E N 0.130 120.286 120.200 -0.073 0.000 2.051 38 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 38 E C 2.256 178.833 176.600 -0.037 0.000 0.991 38 E CA 1.245 57.609 56.400 -0.060 0.000 0.799 38 E CB -0.321 29.346 29.700 -0.054 0.000 0.748 38 E HN 0.517 nan 8.360 nan 0.000 0.449 39 L N 0.458 121.666 121.223 -0.026 0.000 2.109 39 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 39 L C 2.894 179.755 176.870 -0.015 0.000 1.086 39 L CA 0.656 55.486 54.840 -0.016 0.000 0.760 39 L CB -0.690 41.364 42.059 -0.010 0.000 0.910 39 L HN 0.224 nan 8.230 nan 0.000 0.437 40 c N 0.700 119.290 118.600 -0.016 0.000 2.386 40 c HA -0.269 4.301 4.570 -0.000 0.000 0.279 40 c C 2.732 176.813 174.090 -0.015 0.000 1.208 40 c CA 1.814 58.136 56.329 -0.012 0.000 1.747 40 c CB -0.651 41.852 42.510 -0.010 0.000 2.046 40 c HN 0.640 nan 8.230 nan 0.000 0.453 41 D N -0.076 120.310 120.400 -0.024 0.000 2.126 41 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 41 D C 2.180 178.469 176.300 -0.018 0.000 1.001 41 D CA 2.100 56.086 54.000 -0.024 0.000 0.841 41 D CB -0.591 40.187 40.800 -0.035 0.000 0.949 41 D HN 0.775 nan 8.370 nan 0.000 0.446 42 E N -0.291 119.898 120.200 -0.019 0.000 2.031 42 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 42 E C 2.438 179.032 176.600 -0.010 0.000 0.994 42 E CA 0.575 56.966 56.400 -0.014 0.000 0.800 42 E CB 0.054 29.745 29.700 -0.015 0.000 0.752 42 E HN 0.142 nan 8.360 nan 0.000 0.447 43 R N -0.110 120.384 120.500 -0.009 0.000 2.136 43 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 43 R C 2.418 178.714 176.300 -0.005 0.000 1.131 43 R CA 2.117 58.213 56.100 -0.006 0.000 0.937 43 R CB -0.497 29.800 30.300 -0.005 0.000 0.863 43 R HN 0.129 nan 8.270 nan 0.000 0.435 44 V N -0.515 119.395 119.914 -0.006 0.000 2.295 44 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 44 V C 2.279 178.370 176.094 -0.005 0.000 1.049 44 V CA 2.134 64.431 62.300 -0.004 0.000 1.024 44 V CB -0.591 31.229 31.823 -0.004 0.000 0.648 44 V HN 0.360 nan 8.190 nan 0.000 0.447 45 S N -0.575 115.121 115.700 -0.007 0.000 2.383 45 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 45 S C 2.250 176.847 174.600 -0.005 0.000 1.026 45 S CA 1.830 60.027 58.200 -0.006 0.000 0.981 45 S CB -0.223 62.972 63.200 -0.008 0.000 0.818 45 S HN 0.622 nan 8.310 nan 0.000 0.472 46 S N 0.434 116.131 115.700 -0.006 0.000 2.377 46 S HA 0.151 4.621 4.470 -0.000 0.000 0.223 46 S C 1.414 176.012 174.600 -0.003 0.000 1.030 46 S CA 0.555 58.752 58.200 -0.005 0.000 0.970 46 S CB -0.083 63.114 63.200 -0.005 0.000 0.830 46 S HN 0.370 nan 8.310 nan 0.000 0.473 47 R N 1.275 121.773 120.500 -0.003 0.000 2.978 47 R HA 0.276 4.616 4.340 -0.000 0.000 0.298 47 R C 1.557 177.856 176.300 -0.002 0.000 1.296 47 R CA -0.120 55.978 56.100 -0.002 0.000 1.181 47 R CB -0.162 30.137 30.300 -0.002 0.000 1.348 47 R HN 0.185 nan 8.270 nan 0.000 0.585 48 S N 0.641 116.339 115.700 -0.002 0.000 2.413 48 S HA -0.300 4.170 4.470 -0.000 0.000 0.237 48 S C 1.778 176.377 174.600 -0.001 0.000 1.044 48 S CA 1.660 59.859 58.200 -0.002 0.000 1.024 48 S CB 0.041 63.240 63.200 -0.002 0.000 0.829 48 S HN 0.551 nan 8.310 nan 0.000 0.475 49 Q N 0.055 119.854 119.800 -0.001 0.000 2.226 49 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 49 Q C 0.377 176.377 176.000 0.000 0.000 0.975 49 Q CA 0.888 56.691 55.803 -0.000 0.000 0.866 49 Q CB -0.238 28.500 28.738 -0.000 0.000 0.915 49 Q HN 0.492 nan 8.270 nan 0.000 0.440 50 T N 0.697 115.251 114.554 -0.000 0.000 2.854 50 T HA -0.128 4.222 4.350 -0.000 0.000 0.336 50 T C 0.685 175.385 174.700 0.001 0.000 1.095 50 T CA 0.359 62.459 62.100 0.000 0.000 1.118 50 T CB 0.692 69.560 68.868 0.000 0.000 1.025 50 T HN 0.334 nan 8.240 nan 0.000 0.549 51 E N 0.270 120.471 120.200 0.001 0.000 2.479 51 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 51 E C 0.578 177.180 176.600 0.002 0.000 1.049 51 E CA -0.124 56.278 56.400 0.002 0.000 0.870 51 E CB 0.247 29.948 29.700 0.002 0.000 0.944 51 E HN 0.655 nan 8.360 nan 0.000 0.492 52 E N 1.454 121.656 120.200 0.002 0.000 2.529 52 E HA -0.111 4.239 4.350 -0.000 0.000 0.259 52 E C -0.734 175.868 176.600 0.003 0.000 0.966 52 E CA 0.153 56.554 56.400 0.003 0.000 0.937 52 E CB 0.451 30.152 29.700 0.002 0.000 0.923 52 E HN 0.022 nan 8.360 nan 0.000 0.468 53 D N 3.690 124.093 120.400 0.005 0.000 2.233 53 D HA 0.127 4.767 4.640 -0.000 0.000 0.240 53 D C -0.127 176.178 176.300 0.008 0.000 1.074 53 D CA -0.516 53.488 54.000 0.007 0.000 0.838 53 D CB 1.418 42.223 40.800 0.009 0.000 1.124 53 D HN 0.458 nan 8.370 nan 0.000 0.475 54 c N 2.176 120.780 118.600 0.007 0.000 2.539 54 c HA -0.025 4.545 4.570 -0.000 0.000 0.268 54 c C 2.295 176.393 174.090 0.014 0.000 1.395 54 c CA 0.470 56.803 56.329 0.006 0.000 1.757 54 c CB -0.662 41.848 42.510 -0.000 0.000 1.851 54 c HN 0.695 nan 8.230 nan 0.000 0.545 55 T N 0.074 114.638 114.554 0.018 0.000 2.674 55 T HA -0.211 4.139 4.350 -0.000 0.000 0.265 55 T C 1.707 176.427 174.700 0.033 0.000 1.039 55 T CA 1.610 63.726 62.100 0.026 0.000 1.150 55 T CB -0.306 68.575 68.868 0.022 0.000 0.864 55 T HN 0.669 nan 8.240 nan 0.000 0.427 56 E N 0.570 120.786 120.200 0.026 0.000 2.118 56 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 56 E C 2.123 178.745 176.600 0.036 0.000 0.992 56 E CA 1.147 57.563 56.400 0.027 0.000 0.804 56 E CB 0.036 29.746 29.700 0.018 0.000 0.741 56 E HN 0.359 nan 8.360 nan 0.000 0.458 57 E N 0.172 120.392 120.200 0.033 0.000 2.107 57 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 57 E C 1.918 178.559 176.600 0.068 0.000 0.982 57 E CA 0.710 57.134 56.400 0.039 0.000 0.809 57 E CB -0.194 29.519 29.700 0.021 0.000 0.756 57 E HN 0.281 nan 8.360 nan 0.000 0.459 58 L N -0.159 121.105 121.223 0.069 0.000 2.141 58 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 58 L C 1.632 178.596 176.870 0.156 0.000 1.094 58 L CA 1.538 56.445 54.840 0.113 0.000 0.763 58 L CB -0.313 41.795 42.059 0.081 0.000 0.908 58 L HN 0.132 nan 8.230 nan 0.000 0.437 59 L N -0.251 121.036 121.223 0.106 0.000 2.549 59 L HA -0.123 4.217 4.340 -0.000 0.000 0.230 59 L C 1.375 178.311 176.870 0.110 0.000 1.162 59 L CA 0.850 55.749 54.840 0.098 0.000 0.834 59 L CB -0.676 41.420 42.059 0.062 0.000 0.947 59 L HN 0.436 nan 8.230 nan 0.000 0.452 60 D N -1.243 119.234 120.400 0.128 0.000 2.338 60 D HA -0.102 4.538 4.640 -0.000 0.000 0.224 60 D C 1.693 178.097 176.300 0.173 0.000 0.967 60 D CA 0.380 54.454 54.000 0.122 0.000 0.896 60 D CB -0.121 40.737 40.800 0.097 0.000 1.028 60 D HN 0.091 nan 8.370 nan 0.000 0.493 61 F N 2.118 122.103 119.950 0.060 0.000 2.026 61 F HA -0.126 4.401 4.527 -0.000 0.000 0.296 61 F C 2.116 177.957 175.800 0.067 0.000 1.133 61 F CA 1.267 59.300 58.000 0.056 0.000 1.188 61 F CB -0.626 38.396 39.000 0.037 0.000 0.968 61 F HN -0.158 nan 8.300 nan 0.000 0.476 62 L N -0.292 120.975 121.223 0.073 0.000 2.010 62 L HA -0.386 3.954 4.340 -0.000 0.000 0.219 62 L C 2.595 179.399 176.870 -0.111 0.000 1.077 62 L CA 2.122 56.928 54.840 -0.056 0.000 0.773 62 L CB -1.020 41.089 42.059 0.083 0.000 0.892 62 L HN 0.341 nan 8.230 nan 0.000 0.436 63 H N -0.718 118.311 119.070 -0.068 0.000 2.252 63 H HA -0.255 4.301 4.556 -0.000 0.000 0.292 63 H C 2.094 177.379 175.328 -0.072 0.000 1.082 63 H CA 2.348 58.364 56.048 -0.053 0.000 1.229 63 H CB -0.101 29.646 29.762 -0.024 0.000 1.353 63 H HN 0.400 nan 8.280 nan 0.000 0.488 64 A N 0.951 123.784 122.820 0.021 0.000 1.933 64 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 64 A C 2.407 179.890 177.584 -0.169 0.000 1.175 64 A CA 1.835 53.864 52.037 -0.014 0.000 0.628 64 A CB -0.743 18.272 19.000 0.025 0.000 0.814 64 A HN 0.696 nan 8.150 nan 0.000 0.444 65 R N -0.069 120.196 120.500 -0.392 0.000 2.080 65 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 65 R C 1.421 177.579 176.300 -0.238 0.000 1.137 65 R CA 2.075 57.936 56.100 -0.398 0.000 0.943 65 R CB -0.854 29.091 30.300 -0.591 0.000 0.846 65 R HN 0.474 nan 8.270 nan 0.000 0.431 66 D N -0.204 120.058 120.400 -0.230 0.000 2.097 66 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 66 D C 1.826 178.006 176.300 -0.199 0.000 0.984 66 D CA 1.470 55.352 54.000 -0.198 0.000 0.826 66 D CB -0.419 40.266 40.800 -0.193 0.000 0.973 66 D HN 0.377 nan 8.370 nan 0.000 0.460 67 H N 1.695 120.567 119.070 -0.330 0.000 2.260 67 H HA -0.226 4.330 4.556 -0.000 0.000 0.288 67 H C 2.375 177.512 175.328 -0.318 0.000 1.094 67 H CA 2.172 58.061 56.048 -0.266 0.000 1.197 67 H CB -1.022 28.671 29.762 -0.116 0.000 1.346 67 H HN 0.238 nan 8.280 nan 0.000 0.486 68 c N -0.189 118.237 118.600 -0.290 0.000 2.386 68 c HA -0.199 4.371 4.570 -0.000 0.000 0.279 68 c C 2.985 176.920 174.090 -0.258 0.000 1.208 68 c CA 1.824 57.996 56.329 -0.261 0.000 1.747 68 c CB -1.389 41.032 42.510 -0.147 0.000 2.046 68 c HN 0.515 nan 8.230 nan 0.000 0.453 69 V N 2.371 122.166 119.914 -0.198 0.000 2.226 69 V HA -0.327 3.793 4.120 -0.000 0.000 0.254 69 V C 3.014 179.019 176.094 -0.148 0.000 1.065 69 V CA 3.089 65.307 62.300 -0.138 0.000 1.039 69 V CB -1.808 29.949 31.823 -0.109 0.000 0.653 69 V HN 0.834 nan 8.190 nan 0.000 0.450 70 A N -0.198 122.482 122.820 -0.234 0.000 1.882 70 A HA -0.367 3.953 4.320 -0.000 0.000 0.220 70 A C 2.034 179.547 177.584 -0.120 0.000 1.253 70 A CA 2.732 54.650 52.037 -0.198 0.000 0.664 70 A CB -1.198 17.586 19.000 -0.360 0.000 0.838 70 A HN 0.789 nan 8.150 nan 0.000 0.460 71 H N -0.511 118.564 119.070 0.009 0.000 2.319 71 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 71 H C 2.110 177.467 175.328 0.049 0.000 1.092 71 H CA 1.870 57.923 56.048 0.009 0.000 1.302 71 H CB -0.556 29.176 29.762 -0.050 0.000 1.373 71 H HN 0.576 nan 8.280 nan 0.000 0.497 72 K N 0.782 121.246 120.400 0.107 0.000 1.991 72 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 72 K C 2.475 179.115 176.600 0.066 0.000 1.045 72 K CA 0.804 57.134 56.287 0.071 0.000 0.937 72 K CB -0.290 32.227 32.500 0.029 0.000 0.720 72 K HN 0.146 nan 8.250 nan 0.000 0.438 73 L N -0.005 121.242 121.223 0.041 0.000 2.211 73 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 73 L C 1.939 178.791 176.870 -0.030 0.000 1.092 73 L CA 1.535 56.378 54.840 0.005 0.000 0.767 73 L CB -0.361 41.697 42.059 -0.002 0.000 0.894 73 L HN 0.067 nan 8.230 nan 0.000 0.437 74 F N 1.098 121.037 119.950 -0.018 0.000 2.163 74 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 74 F C 2.340 178.139 175.800 -0.002 0.000 1.094 74 F CA 1.787 59.783 58.000 -0.008 0.000 1.290 74 F CB -0.375 38.626 39.000 0.002 0.000 1.017 74 F HN 0.269 nan 8.300 nan 0.000 0.483 75 N N -0.349 118.420 118.700 0.116 0.000 2.519 75 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 75 N C 1.243 176.749 175.510 -0.007 0.000 1.062 75 N CA 1.259 54.344 53.050 0.059 0.000 0.910 75 N CB -0.141 38.382 38.487 0.061 0.000 0.958 75 N HN 0.094 nan 8.380 nan 0.000 0.445 76 S N -0.828 114.841 115.700 -0.052 0.000 2.517 76 S HA 0.239 4.709 4.470 -0.000 0.000 0.214 76 S C 0.806 175.344 174.600 -0.103 0.000 0.991 76 S CA -0.237 57.924 58.200 -0.065 0.000 0.906 76 S CB 0.604 63.772 63.200 -0.053 0.000 0.789 76 S HN 0.163 nan 8.310 nan 0.000 0.513 77 L N 1.039 122.157 121.223 -0.176 0.000 2.569 77 L HA 0.488 4.828 4.340 -0.000 0.000 0.247 77 L C 0.403 177.196 176.870 -0.129 0.000 1.135 77 L CA -0.732 53.993 54.840 -0.192 0.000 0.812 77 L CB 0.471 42.328 42.059 -0.337 0.000 1.431 77 L HN 0.039 nan 8.230 nan 0.000 0.499 78 K N 0.000 120.335 120.400 -0.108 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 78 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543