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 1etx_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVNSDVLTVX XXXXXXXXXX KPLRDSVKQA LKNYFAQXXX XDVNDLYELV DATA SEQUENCE LAEVEQPLLD MVMQYTRGNA TRAALMMGIN RGTLRKKLKK YGMN 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.304 176.300 0.006 0.000 0.893 5 R CA 0.000 56.103 56.100 0.006 0.000 0.921 5 R CB 0.000 30.304 30.300 0.006 0.000 0.687 6 V N 1.798 121.715 119.914 0.005 0.000 2.667 6 V HA 0.267 4.387 4.120 0.000 0.000 0.308 6 V C 0.655 176.751 176.094 0.002 0.000 1.048 6 V CA -0.473 61.830 62.300 0.004 0.000 0.928 6 V CB 1.775 33.600 31.823 0.002 0.000 1.004 6 V HN 0.378 nan 8.190 nan 0.000 0.444 7 N N 2.586 121.288 118.700 0.002 0.000 2.025 7 N HA -0.103 4.637 4.740 0.000 0.000 0.194 7 N C 0.564 176.073 175.510 -0.003 0.000 1.044 7 N CA 1.757 54.807 53.050 0.001 0.000 0.851 7 N CB 0.186 38.674 38.487 0.001 0.000 1.036 7 N HN 0.850 nan 8.380 nan 0.000 0.422 8 S N -1.867 113.829 115.700 -0.005 0.000 2.671 8 S HA 0.353 4.823 4.470 0.000 0.000 0.277 8 S C -1.257 173.337 174.600 -0.010 0.000 1.165 8 S CA -0.907 57.288 58.200 -0.008 0.000 0.822 8 S CB 2.062 65.255 63.200 -0.012 0.000 1.150 8 S HN 0.140 nan 8.310 nan 0.000 0.479 9 D N 0.972 121.365 120.400 -0.011 0.000 2.673 9 D HA 0.167 4.807 4.640 0.000 0.000 0.278 9 D C 1.431 177.722 176.300 -0.016 0.000 1.393 9 D CA 0.213 54.206 54.000 -0.012 0.000 0.805 9 D CB 1.094 41.888 40.800 -0.009 0.000 1.110 9 D HN 0.459 nan 8.370 nan 0.000 0.476 10 V N -2.027 117.875 119.914 -0.019 0.000 3.406 10 V HA 0.217 4.337 4.120 0.000 0.000 0.263 10 V C 0.747 176.823 176.094 -0.029 0.000 1.172 10 V CA 0.305 62.590 62.300 -0.024 0.000 1.140 10 V CB -0.326 31.480 31.823 -0.028 0.000 0.784 10 V HN 0.022 nan 8.190 nan 0.000 0.467 11 L N 3.310 124.516 121.223 -0.029 0.000 2.264 11 L HA 0.603 4.943 4.340 0.000 0.000 0.287 11 L C 0.080 176.933 176.870 -0.028 0.000 1.039 11 L CA 0.111 54.932 54.840 -0.033 0.000 0.829 11 L CB 1.170 43.208 42.059 -0.036 0.000 1.211 11 L HN 0.408 nan 8.230 nan 0.000 0.427 12 T N 0.299 114.837 114.554 -0.027 0.000 2.886 12 T HA 0.629 4.979 4.350 0.000 0.000 0.292 12 T C -0.517 174.169 174.700 -0.023 0.000 1.012 12 T CA -0.689 61.397 62.100 -0.023 0.000 0.982 12 T CB 2.387 71.244 68.868 -0.018 0.000 1.018 12 T HN 0.194 nan 8.240 nan 0.000 0.451 26 P HA -0.058 nan 4.420 nan 0.000 0.267 26 P C 0.642 177.931 177.300 -0.019 0.000 1.200 26 P CA -0.469 62.622 63.100 -0.015 0.000 0.772 26 P CB 0.931 32.624 31.700 -0.012 0.000 0.855 27 L N 4.239 125.447 121.223 -0.024 0.000 2.131 27 L HA -0.172 4.168 4.340 0.000 0.000 0.210 27 L C 2.755 179.607 176.870 -0.030 0.000 1.092 27 L CA 1.679 56.502 54.840 -0.030 0.000 0.759 27 L CB -1.011 41.027 42.059 -0.035 0.000 0.903 27 L HN 0.385 nan 8.230 nan 0.000 0.435 28 R N -1.138 119.348 120.500 -0.023 0.000 2.105 28 R HA -0.188 4.152 4.340 0.000 0.000 0.239 28 R C 1.550 177.839 176.300 -0.018 0.000 1.135 28 R CA 1.805 57.893 56.100 -0.020 0.000 0.967 28 R CB -1.146 29.148 30.300 -0.011 0.000 0.861 28 R HN 0.287 nan 8.270 nan 0.000 0.442 29 D N 0.889 121.280 120.400 -0.016 0.000 2.144 29 D HA -0.079 4.561 4.640 0.000 0.000 0.199 29 D C 1.856 178.144 176.300 -0.020 0.000 0.984 29 D CA 1.659 55.651 54.000 -0.013 0.000 0.834 29 D CB -0.065 40.729 40.800 -0.010 0.000 0.955 29 D HN 0.254 nan 8.370 nan 0.000 0.465 30 S N -0.453 115.230 115.700 -0.028 0.000 2.387 30 S HA -0.071 4.399 4.470 0.000 0.000 0.226 30 S C 2.255 176.826 174.600 -0.048 0.000 1.026 30 S CA 0.338 58.517 58.200 -0.035 0.000 0.972 30 S CB -0.083 63.094 63.200 -0.038 0.000 0.814 30 S HN 0.091 nan 8.310 nan 0.000 0.477 31 V N 2.147 122.031 119.914 -0.051 0.000 2.295 31 V HA -0.194 3.926 4.120 0.000 0.000 0.246 31 V C 2.299 178.352 176.094 -0.068 0.000 1.049 31 V CA 1.621 63.880 62.300 -0.068 0.000 1.024 31 V CB -0.554 31.233 31.823 -0.062 0.000 0.648 31 V HN 0.416 nan 8.190 nan 0.000 0.447 32 K N -0.428 119.949 120.400 -0.039 0.000 2.032 32 K HA -0.214 4.106 4.320 0.000 0.000 0.209 32 K C 2.355 178.935 176.600 -0.033 0.000 1.048 32 K CA 1.496 57.769 56.287 -0.023 0.000 0.927 32 K CB -0.262 32.240 32.500 0.004 0.000 0.712 32 K HN 0.420 nan 8.250 nan 0.000 0.441 33 Q N 0.115 119.897 119.800 -0.029 0.000 2.084 33 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 33 Q C 2.228 178.200 176.000 -0.046 0.000 0.978 33 Q CA 1.645 57.432 55.803 -0.026 0.000 0.844 33 Q CB -0.413 28.313 28.738 -0.020 0.000 0.898 33 Q HN 0.343 nan 8.270 nan 0.000 0.426 34 A N 0.881 123.660 122.820 -0.067 0.000 1.933 34 A HA -0.134 4.186 4.320 0.000 0.000 0.218 34 A C 2.266 179.771 177.584 -0.131 0.000 1.175 34 A CA 1.135 53.121 52.037 -0.085 0.000 0.628 34 A CB -0.668 18.270 19.000 -0.103 0.000 0.814 34 A HN 0.303 nan 8.150 nan 0.000 0.444 35 L N -0.942 120.157 121.223 -0.207 0.000 2.109 35 L HA -0.139 4.201 4.340 0.000 0.000 0.207 35 L C 2.595 179.181 176.870 -0.473 0.000 1.086 35 L CA 1.701 56.271 54.840 -0.449 0.000 0.760 35 L CB -0.388 41.406 42.059 -0.441 0.000 0.910 35 L HN 0.463 nan 8.230 nan 0.000 0.437 36 K N 0.758 121.067 120.400 -0.151 0.000 2.032 36 K HA -0.262 4.058 4.320 0.000 0.000 0.209 36 K C 1.931 178.544 176.600 0.020 0.000 1.048 36 K CA 2.121 58.420 56.287 0.020 0.000 0.927 36 K CB -0.093 32.434 32.500 0.046 0.000 0.712 36 K HN 0.141 nan 8.250 nan 0.000 0.441 37 N N -0.464 118.230 118.700 -0.010 0.000 2.244 37 N HA -0.201 4.539 4.740 0.000 0.000 0.183 37 N C 1.676 177.194 175.510 0.015 0.000 1.016 37 N CA 1.057 54.112 53.050 0.009 0.000 0.866 37 N CB -0.193 38.297 38.487 0.005 0.000 0.980 37 N HN 0.321 nan 8.380 nan 0.000 0.430 38 Y N 0.069 120.273 120.300 -0.160 0.000 2.133 38 Y HA -0.111 4.439 4.550 0.000 0.000 0.287 38 Y C 1.476 177.364 175.900 -0.020 0.000 1.134 38 Y CA 1.648 59.653 58.100 -0.158 0.000 1.133 38 Y CB -0.683 37.583 38.460 -0.324 0.000 0.987 38 Y HN -0.006 nan 8.280 nan 0.000 0.502 39 F N 0.419 120.342 119.950 -0.045 0.000 2.161 39 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 39 F C 2.673 178.396 175.800 -0.129 0.000 1.089 39 F CA 0.944 58.870 58.000 -0.124 0.000 1.282 39 F CB -1.634 37.374 39.000 0.013 0.000 1.010 39 F HN 0.180 nan 8.300 nan 0.000 0.485 40 A N -1.174 121.711 122.820 0.108 0.000 2.024 40 A HA -0.150 4.170 4.320 0.000 0.000 0.220 40 A C 1.665 179.242 177.584 -0.012 0.000 1.164 40 A CA 1.143 53.207 52.037 0.044 0.000 0.643 40 A CB -0.441 18.581 19.000 0.037 0.000 0.806 40 A HN 0.326 nan 8.150 nan 0.000 0.451 47 V N 1.767 121.738 119.914 0.096 0.000 2.876 47 V HA 0.542 4.662 4.120 0.000 0.000 0.312 47 V C 0.166 176.330 176.094 0.118 0.000 1.085 47 V CA -0.832 61.558 62.300 0.150 0.000 0.945 47 V CB 2.110 34.095 31.823 0.270 0.000 1.017 47 V HN 0.704 nan 8.190 nan 0.000 0.428 48 N N 0.513 119.279 118.700 0.110 0.000 2.142 48 N HA 0.100 4.840 4.740 0.000 0.000 0.233 48 N C -0.233 175.330 175.510 0.088 0.000 1.335 48 N CA 0.029 53.131 53.050 0.086 0.000 0.837 48 N CB 0.409 38.933 38.487 0.062 0.000 1.238 48 N HN 0.695 nan 8.380 nan 0.000 0.501 49 D N -0.504 119.958 120.400 0.102 0.000 2.785 49 D HA 0.085 4.725 4.640 0.000 0.000 0.324 49 D C 0.822 177.173 176.300 0.085 0.000 1.523 49 D CA -0.488 53.568 54.000 0.093 0.000 0.789 49 D CB -0.415 40.428 40.800 0.073 0.000 1.171 49 D HN 0.054 nan 8.370 nan 0.000 0.447 50 L N 0.111 121.397 121.223 0.106 0.000 2.083 50 L HA -0.032 4.308 4.340 0.000 0.000 0.209 50 L C 1.906 178.794 176.870 0.030 0.000 1.083 50 L CA 1.553 56.423 54.840 0.050 0.000 0.752 50 L CB -0.764 41.376 42.059 0.134 0.000 0.899 50 L HN 0.227 nan 8.230 nan 0.000 0.433 51 Y N 0.357 120.661 120.300 0.007 0.000 2.114 51 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 51 Y C 2.643 178.539 175.900 -0.006 0.000 1.143 51 Y CA 2.170 60.271 58.100 0.001 0.000 1.135 51 Y CB -0.166 38.303 38.460 0.014 0.000 0.980 51 Y HN 0.381 nan 8.280 nan 0.000 0.499 52 E N 0.381 120.644 120.200 0.105 0.000 2.077 52 E HA -0.221 4.129 4.350 0.000 0.000 0.193 52 E C 2.086 178.648 176.600 -0.064 0.000 0.989 52 E CA 1.437 57.855 56.400 0.031 0.000 0.800 52 E CB -0.786 28.969 29.700 0.092 0.000 0.746 52 E HN 0.487 nan 8.360 nan 0.000 0.452 53 L N -0.298 120.882 121.223 -0.071 0.000 2.013 53 L HA -0.171 4.169 4.340 0.000 0.000 0.212 53 L C 2.303 179.068 176.870 -0.175 0.000 1.073 53 L CA 1.719 56.490 54.840 -0.115 0.000 0.753 53 L CB -0.615 41.344 42.059 -0.167 0.000 0.890 53 L HN 0.143 nan 8.230 nan 0.000 0.432 54 V N -0.902 118.871 119.914 -0.236 0.000 2.379 54 V HA -0.229 3.891 4.120 0.000 0.000 0.245 54 V C 2.421 178.356 176.094 -0.266 0.000 1.044 54 V CA 1.511 63.655 62.300 -0.261 0.000 1.036 54 V CB -0.554 31.101 31.823 -0.281 0.000 0.664 54 V HN 0.494 nan 8.190 nan 0.000 0.453 55 L N 0.985 121.996 121.223 -0.353 0.000 2.042 55 L HA -0.146 4.194 4.340 0.000 0.000 0.210 55 L C 2.438 179.231 176.870 -0.127 0.000 1.076 55 L CA 2.464 57.132 54.840 -0.287 0.000 0.749 55 L CB -0.830 41.030 42.059 -0.332 0.000 0.893 55 L HN 0.239 nan 8.230 nan 0.000 0.432 56 A N -1.035 121.746 122.820 -0.065 0.000 1.930 56 A HA -0.225 4.095 4.320 0.000 0.000 0.217 56 A C 2.236 179.703 177.584 -0.195 0.000 1.175 56 A CA 1.582 53.610 52.037 -0.015 0.000 0.627 56 A CB -0.636 18.435 19.000 0.118 0.000 0.815 56 A HN 0.537 nan 8.150 nan 0.000 0.443 57 E N -0.510 119.593 120.200 -0.162 0.000 2.268 57 E HA -0.058 4.292 4.350 0.000 0.000 0.195 57 E C 1.520 178.012 176.600 -0.180 0.000 0.995 57 E CA 1.271 57.570 56.400 -0.168 0.000 0.836 57 E CB -0.043 29.567 29.700 -0.151 0.000 0.763 57 E HN 0.286 nan 8.360 nan 0.000 0.491 58 V N 0.002 119.807 119.914 -0.181 0.000 2.795 58 V HA 0.005 4.125 4.120 0.000 0.000 0.243 58 V C 1.869 177.861 176.094 -0.170 0.000 1.069 58 V CA 1.044 63.250 62.300 -0.157 0.000 1.089 58 V CB -0.118 31.624 31.823 -0.135 0.000 0.756 58 V HN 0.189 nan 8.190 nan 0.000 0.471 59 E N 0.145 120.225 120.200 -0.200 0.000 2.072 59 E HA -0.254 4.096 4.350 0.000 0.000 0.191 59 E C 2.248 178.651 176.600 -0.328 0.000 0.985 59 E CA 1.295 57.579 56.400 -0.194 0.000 0.801 59 E CB -0.072 29.583 29.700 -0.074 0.000 0.750 59 E HN 0.633 nan 8.360 nan 0.000 0.452 60 Q N 0.132 119.590 119.800 -0.571 0.000 2.045 60 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 60 Q C -0.632 175.221 176.000 -0.246 0.000 0.991 60 Q CA 1.973 57.457 55.803 -0.533 0.000 0.851 60 Q CB -0.827 27.587 28.738 -0.539 0.000 0.911 60 Q HN 0.316 nan 8.270 nan 0.000 0.418 61 P HA -0.150 nan 4.420 nan 0.000 0.219 61 P C 1.393 178.640 177.300 -0.089 0.000 1.150 61 P CA 0.925 63.957 63.100 -0.115 0.000 0.814 61 P CB 0.015 31.653 31.700 -0.103 0.000 0.787 62 L N -0.151 121.013 121.223 -0.098 0.000 2.017 62 L HA -0.111 4.229 4.340 0.000 0.000 0.208 62 L C 2.513 179.358 176.870 -0.042 0.000 1.073 62 L CA 1.727 56.527 54.840 -0.066 0.000 0.745 62 L CB -1.559 40.463 42.059 -0.062 0.000 0.894 62 L HN -0.202 nan 8.230 nan 0.000 0.432 63 L N -0.343 120.855 121.223 -0.043 0.000 2.046 63 L HA -0.202 4.138 4.340 0.000 0.000 0.208 63 L C 2.386 179.256 176.870 -0.000 0.000 1.077 63 L CA 1.550 56.388 54.840 -0.004 0.000 0.747 63 L CB -0.845 41.227 42.059 0.022 0.000 0.896 63 L HN 0.394 nan 8.230 nan 0.000 0.432 64 D N -0.045 120.342 120.400 -0.022 0.000 2.084 64 D HA -0.220 4.420 4.640 0.000 0.000 0.194 64 D C 2.212 178.515 176.300 0.005 0.000 0.990 64 D CA 1.584 55.578 54.000 -0.010 0.000 0.826 64 D CB 0.063 40.846 40.800 -0.028 0.000 0.971 64 D HN 0.025 nan 8.370 nan 0.000 0.453 65 M N 0.089 119.687 119.600 -0.004 0.000 2.159 65 M HA -0.081 4.399 4.480 0.000 0.000 0.263 65 M C 2.383 178.710 176.300 0.045 0.000 1.063 65 M CA 0.597 55.905 55.300 0.013 0.000 1.110 65 M CB -0.852 31.740 32.600 -0.012 0.000 1.374 65 M HN 0.020 nan 8.290 nan 0.000 0.411 66 V N 0.121 120.053 119.914 0.031 0.000 2.358 66 V HA -0.251 3.869 4.120 0.000 0.000 0.246 66 V C 2.599 178.753 176.094 0.100 0.000 1.047 66 V CA 1.249 63.586 62.300 0.062 0.000 1.035 66 V CB -0.617 31.226 31.823 0.033 0.000 0.658 66 V HN 0.382 nan 8.190 nan 0.000 0.452 67 M N -0.619 119.019 119.600 0.064 0.000 2.296 67 M HA -0.152 4.328 4.480 0.000 0.000 0.265 67 M C 2.171 178.504 176.300 0.056 0.000 1.064 67 M CA 1.509 56.843 55.300 0.055 0.000 1.109 67 M CB -1.105 31.517 32.600 0.037 0.000 1.396 67 M HN 0.452 nan 8.290 nan 0.000 0.430 68 Q N -1.409 118.430 119.800 0.065 0.000 2.083 68 Q HA -0.178 4.162 4.340 0.000 0.000 0.198 68 Q C 1.996 178.042 176.000 0.076 0.000 0.969 68 Q CA 1.269 57.105 55.803 0.056 0.000 0.838 68 Q CB -0.267 28.505 28.738 0.055 0.000 0.900 68 Q HN 0.490 nan 8.270 nan 0.000 0.436 69 Y N 1.471 121.768 120.300 -0.005 0.000 2.181 69 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 69 Y C 2.246 178.145 175.900 -0.003 0.000 1.146 69 Y CA 1.799 59.896 58.100 -0.005 0.000 1.164 69 Y CB -0.085 38.372 38.460 -0.005 0.000 0.982 69 Y HN 0.114 nan 8.280 nan 0.000 0.515 70 T N -1.933 112.657 114.554 0.060 0.000 3.272 70 T HA 0.156 4.506 4.350 0.000 0.000 0.250 70 T C 0.544 175.220 174.700 -0.039 0.000 1.082 70 T CA -0.004 62.087 62.100 -0.016 0.000 0.968 70 T CB -0.578 68.326 68.868 0.060 0.000 1.015 70 T HN 0.398 nan 8.240 nan 0.000 0.563 71 R N 0.489 120.962 120.500 -0.046 0.000 3.502 71 R HA -0.205 4.135 4.340 0.000 0.000 0.266 71 R C 1.319 177.611 176.300 -0.015 0.000 1.077 71 R CA 0.407 56.485 56.100 -0.036 0.000 0.718 71 R CB -2.359 27.906 30.300 -0.058 0.000 1.120 71 R HN 0.887 nan 8.270 nan 0.000 0.457 72 G N -0.493 108.308 108.800 0.002 0.000 2.176 72 G HA2 -0.359 3.601 3.960 0.000 0.000 0.253 72 G HA3 -0.359 3.601 3.960 0.000 0.000 0.253 72 G C -0.068 174.837 174.900 0.009 0.000 0.979 72 G CA 0.110 45.215 45.100 0.007 0.000 0.641 72 G HN 0.467 nan 8.290 nan 0.000 0.530 73 N N 1.273 119.977 118.700 0.006 0.000 2.402 73 N HA 0.503 5.243 4.740 0.000 0.000 0.259 73 N C 1.561 177.082 175.510 0.018 0.000 1.167 73 N CA 0.825 53.880 53.050 0.008 0.000 0.949 73 N CB 0.838 39.326 38.487 0.002 0.000 1.212 73 N HN 0.509 nan 8.380 nan 0.000 0.493 74 A N 3.406 126.237 122.820 0.018 0.000 1.933 74 A HA -0.129 4.191 4.320 0.000 0.000 0.218 74 A C 2.008 179.606 177.584 0.023 0.000 1.175 74 A CA 1.770 53.820 52.037 0.022 0.000 0.628 74 A CB -0.574 18.438 19.000 0.019 0.000 0.814 74 A HN 0.666 nan 8.150 nan 0.000 0.444 75 T N -0.894 113.671 114.554 0.018 0.000 2.777 75 T HA -0.110 4.240 4.350 0.000 0.000 0.266 75 T C 2.118 176.833 174.700 0.024 0.000 1.040 75 T CA 1.210 63.321 62.100 0.018 0.000 1.141 75 T CB -0.220 68.656 68.868 0.014 0.000 0.868 75 T HN 0.394 nan 8.240 nan 0.000 0.444 76 R N 0.783 121.298 120.500 0.026 0.000 2.096 76 R HA 0.013 4.353 4.340 0.000 0.000 0.235 76 R C 2.573 178.904 176.300 0.052 0.000 1.127 76 R CA 1.346 57.468 56.100 0.036 0.000 0.968 76 R CB -0.486 29.834 30.300 0.032 0.000 0.861 76 R HN 0.400 nan 8.270 nan 0.000 0.440 77 A N 0.524 123.375 122.820 0.050 0.000 1.898 77 A HA -0.064 4.256 4.320 0.000 0.000 0.216 77 A C 2.321 179.931 177.584 0.042 0.000 1.181 77 A CA 1.578 53.649 52.037 0.057 0.000 0.620 77 A CB -0.548 18.483 19.000 0.051 0.000 0.819 77 A HN 0.430 nan 8.150 nan 0.000 0.442 78 A N -0.170 122.671 122.820 0.034 0.000 1.902 78 A HA -0.053 4.267 4.320 0.000 0.000 0.217 78 A C 2.172 179.771 177.584 0.026 0.000 1.181 78 A CA 1.506 53.560 52.037 0.028 0.000 0.623 78 A CB -0.620 18.395 19.000 0.024 0.000 0.818 78 A HN 0.470 nan 8.150 nan 0.000 0.443 79 L N -1.381 119.858 121.223 0.027 0.000 2.046 79 L HA -0.186 4.154 4.340 0.000 0.000 0.208 79 L C 2.828 179.714 176.870 0.026 0.000 1.077 79 L CA 1.830 56.686 54.840 0.025 0.000 0.747 79 L CB -0.394 41.681 42.059 0.027 0.000 0.896 79 L HN 0.568 nan 8.230 nan 0.000 0.432 80 M N -0.808 118.813 119.600 0.035 0.000 2.229 80 M HA -0.200 4.280 4.480 0.000 0.000 0.264 80 M C 2.147 178.454 176.300 0.011 0.000 1.063 80 M CA 1.651 56.969 55.300 0.030 0.000 1.114 80 M CB 0.103 32.734 32.600 0.052 0.000 1.387 80 M HN 0.215 nan 8.290 nan 0.000 0.420 81 M N -0.920 118.689 119.600 0.015 0.000 2.447 81 M HA 0.133 4.613 4.480 0.000 0.000 0.264 81 M C 1.196 177.502 176.300 0.010 0.000 1.095 81 M CA 0.982 56.287 55.300 0.009 0.000 1.125 81 M CB 0.146 32.755 32.600 0.015 0.000 1.389 81 M HN 0.574 nan 8.290 nan 0.000 0.459 82 G N 2.655 111.463 108.800 0.013 0.000 2.132 82 G HA2 -0.206 3.754 3.960 0.000 0.000 0.228 82 G HA3 -0.206 3.754 3.960 0.000 0.000 0.228 82 G C 0.016 174.925 174.900 0.015 0.000 1.000 82 G CA 0.350 45.457 45.100 0.012 0.000 0.693 82 G HN 0.597 nan 8.290 nan 0.000 0.515 83 I N -2.662 117.918 120.570 0.017 0.000 3.108 83 I HA 0.818 4.988 4.170 0.000 0.000 0.312 83 I C -0.011 176.116 176.117 0.018 0.000 1.095 83 I CA -1.468 59.843 61.300 0.019 0.000 1.000 83 I CB 1.722 39.736 38.000 0.023 0.000 1.229 83 I HN 0.097 nan 8.210 nan 0.000 0.454 84 N N 1.632 120.342 118.700 0.016 0.000 2.434 84 N HA 0.282 5.022 4.740 0.000 0.000 0.266 84 N C 0.518 176.038 175.510 0.016 0.000 1.223 84 N CA -0.720 52.339 53.050 0.015 0.000 0.972 84 N CB 0.773 39.267 38.487 0.012 0.000 1.207 84 N HN 0.759 nan 8.380 nan 0.000 0.525 85 R N 0.004 120.512 120.500 0.014 0.000 2.091 85 R HA -0.036 4.304 4.340 0.000 0.000 0.238 85 R C 1.966 178.275 176.300 0.014 0.000 1.136 85 R CA 2.087 58.196 56.100 0.015 0.000 0.959 85 R CB -1.070 29.238 30.300 0.012 0.000 0.856 85 R HN 0.833 nan 8.270 nan 0.000 0.437 86 G N -1.385 107.421 108.800 0.011 0.000 2.418 86 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 86 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 86 G C 1.323 176.228 174.900 0.009 0.000 1.158 86 G CA 1.289 46.394 45.100 0.008 0.000 0.771 86 G HN 0.401 nan 8.290 nan 0.000 0.545 87 T N 1.008 115.570 114.554 0.012 0.000 2.777 87 T HA -0.103 4.247 4.350 0.000 0.000 0.266 87 T C 2.252 176.966 174.700 0.022 0.000 1.040 87 T CA 1.155 63.265 62.100 0.016 0.000 1.141 87 T CB -0.222 68.658 68.868 0.019 0.000 0.868 87 T HN 0.152 nan 8.240 nan 0.000 0.444 88 L N 1.054 122.292 121.223 0.026 0.000 2.046 88 L HA -0.002 4.338 4.340 0.000 0.000 0.208 88 L C 2.437 179.326 176.870 0.033 0.000 1.077 88 L CA 1.766 56.626 54.840 0.034 0.000 0.747 88 L CB -0.387 41.691 42.059 0.032 0.000 0.896 88 L HN -0.038 nan 8.230 nan 0.000 0.432 89 R N -0.019 120.494 120.500 0.021 0.000 2.081 89 R HA -0.182 4.158 4.340 0.000 0.000 0.235 89 R C 2.385 178.688 176.300 0.006 0.000 1.131 89 R CA 1.822 57.931 56.100 0.015 0.000 0.960 89 R CB -0.458 29.848 30.300 0.009 0.000 0.856 89 R HN 0.453 nan 8.270 nan 0.000 0.436 90 K N 0.721 121.120 120.400 -0.002 0.000 2.026 90 K HA -0.182 4.138 4.320 0.000 0.000 0.208 90 K C 1.587 178.161 176.600 -0.044 0.000 1.048 90 K CA 1.663 57.936 56.287 -0.023 0.000 0.929 90 K CB 0.028 32.517 32.500 -0.019 0.000 0.713 90 K HN 0.051 nan 8.250 nan 0.000 0.439 91 K N 0.614 121.010 120.400 -0.007 0.000 2.026 91 K HA -0.118 4.202 4.320 0.000 0.000 0.208 91 K C 2.247 178.880 176.600 0.055 0.000 1.048 91 K CA 1.571 57.867 56.287 0.014 0.000 0.929 91 K CB -0.228 32.346 32.500 0.123 0.000 0.713 91 K HN 0.154 nan 8.250 nan 0.000 0.439 92 L N 1.190 122.466 121.223 0.090 0.000 2.042 92 L HA -0.239 4.101 4.340 0.000 0.000 0.210 92 L C 2.561 179.464 176.870 0.054 0.000 1.076 92 L CA 1.201 56.108 54.840 0.111 0.000 0.749 92 L CB -0.438 41.663 42.059 0.070 0.000 0.893 92 L HN 0.126 nan 8.230 nan 0.000 0.432 93 K N 1.133 121.530 120.400 -0.005 0.000 2.032 93 K HA -0.244 4.076 4.320 0.000 0.000 0.209 93 K C 2.080 178.626 176.600 -0.089 0.000 1.048 93 K CA 1.731 57.999 56.287 -0.032 0.000 0.927 93 K CB -0.285 32.193 32.500 -0.038 0.000 0.712 93 K HN 0.068 nan 8.250 nan 0.000 0.441 94 K N -0.916 119.362 120.400 -0.202 0.000 2.113 94 K HA -0.189 4.131 4.320 0.000 0.000 0.208 94 K C 0.753 177.095 176.600 -0.430 0.000 1.047 94 K CA 1.586 57.641 56.287 -0.386 0.000 0.928 94 K CB -0.157 31.960 32.500 -0.639 0.000 0.716 94 K HN 0.265 nan 8.250 nan 0.000 0.446 95 Y N -0.079 120.219 120.300 -0.003 0.000 2.532 95 Y HA 0.273 4.823 4.550 -0.000 0.000 0.283 95 Y C 1.090 176.988 175.900 -0.004 0.000 1.181 95 Y CA -0.031 58.065 58.100 -0.006 0.000 1.256 95 Y CB 0.440 38.894 38.460 -0.009 0.000 1.112 95 Y HN 0.273 nan 8.280 nan 0.000 0.521 96 G N 0.744 109.586 108.800 0.071 0.000 2.258 96 G HA2 -0.360 3.600 3.960 0.000 0.000 0.274 96 G HA3 -0.360 3.600 3.960 0.000 0.000 0.274 96 G C 0.709 175.646 174.900 0.062 0.000 1.021 96 G CA 0.787 45.917 45.100 0.051 0.000 0.798 96 G HN 0.481 nan 8.290 nan 0.000 0.507 97 M N 0.487 120.136 119.600 0.082 0.000 2.431 97 M HA 0.146 4.626 4.480 0.000 0.000 0.237 97 M C 1.409 177.737 176.300 0.046 0.000 1.130 97 M CA -0.086 55.255 55.300 0.068 0.000 1.002 97 M CB -0.032 32.623 32.600 0.091 0.000 1.524 97 M HN 0.524 nan 8.290 nan 0.000 0.482 98 N N 0.000 118.721 118.700 0.036 0.000 1.763 98 N HA 0.000 4.740 4.740 0.000 0.000 0.220 98 N CA 0.000 53.064 53.050 0.023 0.000 0.885 98 N CB 0.000 38.496 38.487 0.014 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667