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 2qbv_1_A DATA FIRST_RESID 28 DATA SEQUENCE EIDTLREEID RLDAEILALV KRRAEVSKAI GKARMASGGT RLVHSREMKV DATA SEQUENCE IERYSELGPD GKDLAILLLR LGR 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 28 E HA 0.000 nan 4.350 nan 0.000 0.000 28 E C 0.000 176.601 176.600 0.002 0.000 0.000 28 E CA 0.000 56.401 56.400 0.001 0.000 0.000 28 E CB 0.000 29.701 29.700 0.001 0.000 0.000 29 I N 1.837 122.407 120.570 0.002 0.000 2.264 29 I HA -0.215 3.955 4.170 0.000 0.000 0.248 29 I C 1.294 177.412 176.117 0.002 0.000 1.111 29 I CA 1.831 63.132 61.300 0.002 0.000 1.382 29 I CB -0.360 37.641 38.000 0.002 0.000 1.060 29 I HN 0.273 nan 8.210 nan 0.000 0.418 30 D N 0.432 120.833 120.400 0.002 0.000 2.116 30 D HA -0.223 4.418 4.640 0.000 0.000 0.193 30 D C 2.233 178.534 176.300 0.002 0.000 0.998 30 D CA 2.244 56.245 54.000 0.001 0.000 0.836 30 D CB -0.382 40.418 40.800 0.001 0.000 0.951 30 D HN 0.366 nan 8.370 nan 0.000 0.449 31 T N -1.102 113.453 114.554 0.002 0.000 2.896 31 T HA -0.079 4.271 4.350 0.000 0.000 0.263 31 T C 1.943 176.644 174.700 0.002 0.000 1.050 31 T CA 0.385 62.486 62.100 0.002 0.000 1.140 31 T CB -0.195 68.674 68.868 0.002 0.000 0.877 31 T HN -0.080 nan 8.240 nan 0.000 0.457 32 L N 1.367 122.592 121.223 0.002 0.000 2.017 32 L HA 0.171 4.511 4.340 0.000 0.000 0.208 32 L C 2.929 179.801 176.870 0.003 0.000 1.073 32 L CA 1.574 56.415 54.840 0.003 0.000 0.745 32 L CB -1.163 40.898 42.059 0.003 0.000 0.894 32 L HN 0.309 nan 8.230 nan 0.000 0.432 33 R N -0.399 120.103 120.500 0.003 0.000 2.103 33 R HA -0.202 4.138 4.340 0.000 0.000 0.242 33 R C 2.109 178.410 176.300 0.003 0.000 1.142 33 R CA 1.613 57.715 56.100 0.003 0.000 0.960 33 R CB -0.314 29.987 30.300 0.002 0.000 0.858 33 R HN 0.505 nan 8.270 nan 0.000 0.439 34 E N -0.038 120.163 120.200 0.002 0.000 2.153 34 E HA -0.232 4.118 4.350 0.000 0.000 0.194 34 E C 1.863 178.465 176.600 0.003 0.000 0.988 34 E CA 1.198 57.599 56.400 0.002 0.000 0.811 34 E CB 0.036 29.737 29.700 0.002 0.000 0.746 34 E HN 0.249 nan 8.360 nan 0.000 0.466 35 E N 1.020 121.222 120.200 0.003 0.000 2.112 35 E HA -0.123 4.227 4.350 0.000 0.000 0.190 35 E C 1.869 178.472 176.600 0.005 0.000 0.979 35 E CA 0.694 57.096 56.400 0.004 0.000 0.814 35 E CB -0.052 29.650 29.700 0.004 0.000 0.762 35 E HN 0.117 nan 8.360 nan 0.000 0.460 36 I N 1.678 122.251 120.570 0.005 0.000 2.226 36 I HA -0.242 3.929 4.170 0.000 0.000 0.245 36 I C 1.442 177.561 176.117 0.005 0.000 1.100 36 I CA 1.500 62.803 61.300 0.005 0.000 1.374 36 I CB -1.101 36.901 38.000 0.004 0.000 1.057 36 I HN 0.205 nan 8.210 nan 0.000 0.413 37 D N 0.731 121.133 120.400 0.004 0.000 2.158 37 D HA -0.186 4.454 4.640 0.000 0.000 0.197 37 D C 2.323 178.625 176.300 0.004 0.000 0.995 37 D CA 1.140 55.142 54.000 0.003 0.000 0.846 37 D CB -0.251 40.550 40.800 0.003 0.000 0.941 37 D HN 0.366 nan 8.370 nan 0.000 0.456 38 R N 0.087 120.590 120.500 0.004 0.000 2.070 38 R HA -0.024 4.316 4.340 0.000 0.000 0.233 38 R C 2.645 178.949 176.300 0.006 0.000 1.137 38 R CA 0.688 56.791 56.100 0.005 0.000 0.945 38 R CB -0.459 29.844 30.300 0.005 0.000 0.845 38 R HN 0.209 nan 8.270 nan 0.000 0.430 39 L N 0.711 121.939 121.223 0.007 0.000 2.042 39 L HA -0.223 4.117 4.340 0.000 0.000 0.210 39 L C 1.883 178.759 176.870 0.010 0.000 1.076 39 L CA 1.166 56.012 54.840 0.010 0.000 0.749 39 L CB -0.493 41.572 42.059 0.011 0.000 0.893 39 L HN 0.186 nan 8.230 nan 0.000 0.432 40 D N 0.086 120.491 120.400 0.008 0.000 2.117 40 D HA -0.133 4.507 4.640 0.000 0.000 0.198 40 D C 2.247 178.551 176.300 0.006 0.000 0.982 40 D CA 1.456 55.460 54.000 0.007 0.000 0.828 40 D CB -0.023 40.779 40.800 0.004 0.000 0.967 40 D HN 0.297 nan 8.370 nan 0.000 0.464 41 A N 1.401 124.224 122.820 0.005 0.000 1.908 41 A HA -0.202 4.118 4.320 0.000 0.000 0.218 41 A C 2.059 179.647 177.584 0.007 0.000 1.181 41 A CA 1.384 53.424 52.037 0.005 0.000 0.627 41 A CB -0.333 18.670 19.000 0.004 0.000 0.818 41 A HN 0.076 nan 8.150 nan 0.000 0.445 42 E N -0.134 120.072 120.200 0.009 0.000 2.047 42 E HA -0.140 4.210 4.350 0.000 0.000 0.191 42 E C 2.044 178.652 176.600 0.014 0.000 0.987 42 E CA 1.145 57.551 56.400 0.011 0.000 0.799 42 E CB -0.404 29.303 29.700 0.012 0.000 0.752 42 E HN 0.734 nan 8.360 nan 0.000 0.449 43 I N 0.733 121.312 120.570 0.016 0.000 2.179 43 I HA -0.266 3.904 4.170 0.000 0.000 0.242 43 I C 2.557 178.681 176.117 0.013 0.000 1.088 43 I CA 0.569 61.881 61.300 0.019 0.000 1.357 43 I CB -0.198 37.814 38.000 0.020 0.000 1.051 43 I HN 0.070 nan 8.210 nan 0.000 0.409 44 L N 1.145 122.372 121.223 0.008 0.000 2.017 44 L HA -0.181 4.159 4.340 0.000 0.000 0.208 44 L C 2.619 179.492 176.870 0.005 0.000 1.073 44 L CA 2.165 57.007 54.840 0.004 0.000 0.745 44 L CB -0.781 41.279 42.059 0.002 0.000 0.894 44 L HN 0.205 nan 8.230 nan 0.000 0.432 45 A N -0.437 122.387 122.820 0.006 0.000 1.873 45 A HA -0.241 4.079 4.320 0.000 0.000 0.218 45 A C 2.265 179.855 177.584 0.010 0.000 1.193 45 A CA 2.365 54.406 52.037 0.007 0.000 0.629 45 A CB -1.080 17.924 19.000 0.007 0.000 0.826 45 A HN 0.514 nan 8.150 nan 0.000 0.447 46 L N -0.709 120.523 121.223 0.014 0.000 2.046 46 L HA -0.151 4.189 4.340 0.000 0.000 0.208 46 L C 2.520 179.403 176.870 0.021 0.000 1.077 46 L CA 1.041 55.894 54.840 0.021 0.000 0.747 46 L CB -0.547 41.530 42.059 0.030 0.000 0.896 46 L HN 0.257 nan 8.230 nan 0.000 0.432 47 V N -0.202 119.721 119.914 0.015 0.000 2.358 47 V HA -0.266 3.854 4.120 0.000 0.000 0.246 47 V C 2.487 178.582 176.094 0.002 0.000 1.047 47 V CA 1.649 63.953 62.300 0.006 0.000 1.035 47 V CB -0.526 31.294 31.823 -0.006 0.000 0.658 47 V HN 0.396 nan 8.190 nan 0.000 0.452 48 K N -0.071 120.329 120.400 0.002 0.000 2.020 48 K HA -0.251 4.069 4.320 0.000 0.000 0.212 48 K C 2.423 179.025 176.600 0.003 0.000 1.050 48 K CA 1.966 58.254 56.287 0.000 0.000 0.929 48 K CB -0.302 32.199 32.500 0.001 0.000 0.714 48 K HN 0.293 nan 8.250 nan 0.000 0.443 49 R N 1.127 121.631 120.500 0.006 0.000 2.081 49 R HA -0.105 4.235 4.340 0.000 0.000 0.235 49 R C 2.376 178.682 176.300 0.010 0.000 1.131 49 R CA 1.173 57.277 56.100 0.008 0.000 0.960 49 R CB -0.051 30.255 30.300 0.010 0.000 0.856 49 R HN 0.083 nan 8.270 nan 0.000 0.436 50 R N 0.076 120.584 120.500 0.014 0.000 2.091 50 R HA -0.127 4.213 4.340 0.000 0.000 0.238 50 R C 2.035 178.340 176.300 0.009 0.000 1.136 50 R CA 1.549 57.659 56.100 0.017 0.000 0.959 50 R CB -0.273 30.043 30.300 0.027 0.000 0.856 50 R HN 0.317 nan 8.270 nan 0.000 0.437 51 A N 1.080 123.901 122.820 0.003 0.000 1.902 51 A HA -0.149 4.171 4.320 0.000 0.000 0.217 51 A C 1.895 179.478 177.584 -0.001 0.000 1.181 51 A CA 1.344 53.379 52.037 -0.002 0.000 0.623 51 A CB -0.277 18.719 19.000 -0.006 0.000 0.818 51 A HN 0.293 nan 8.150 nan 0.000 0.443 52 E N -0.048 120.153 120.200 0.001 0.000 2.072 52 E HA -0.096 4.254 4.350 0.000 0.000 0.191 52 E C 2.229 178.830 176.600 0.002 0.000 0.985 52 E CA 1.283 57.684 56.400 0.001 0.000 0.801 52 E CB -0.808 28.893 29.700 0.001 0.000 0.750 52 E HN 0.383 nan 8.360 nan 0.000 0.452 53 V N 1.380 121.297 119.914 0.005 0.000 2.343 53 V HA -0.226 3.894 4.120 0.000 0.000 0.247 53 V C 2.398 178.495 176.094 0.005 0.000 1.051 53 V CA 1.867 64.170 62.300 0.006 0.000 1.036 53 V CB -0.564 31.264 31.823 0.009 0.000 0.654 53 V HN 0.173 nan 8.190 nan 0.000 0.451 54 S N -0.442 115.260 115.700 0.005 0.000 2.368 54 S HA -0.186 4.285 4.470 0.000 0.000 0.224 54 S C 1.976 176.576 174.600 -0.001 0.000 1.029 54 S CA 1.466 59.667 58.200 0.003 0.000 0.988 54 S CB -0.240 62.961 63.200 0.001 0.000 0.838 54 S HN 0.619 nan 8.310 nan 0.000 0.462 55 K N 1.507 121.906 120.400 -0.002 0.000 2.097 55 K HA 0.009 4.329 4.320 0.000 0.000 0.206 55 K C 2.349 178.948 176.600 -0.002 0.000 1.049 55 K CA 1.104 57.389 56.287 -0.003 0.000 0.933 55 K CB -0.296 32.202 32.500 -0.003 0.000 0.717 55 K HN 0.321 nan 8.250 nan 0.000 0.442 56 A N 1.785 124.604 122.820 -0.001 0.000 1.877 56 A HA -0.158 4.162 4.320 0.000 0.000 0.216 56 A C 2.163 179.746 177.584 -0.000 0.000 1.186 56 A CA 1.329 53.366 52.037 -0.000 0.000 0.620 56 A CB -0.634 18.366 19.000 0.001 0.000 0.822 56 A HN 0.172 nan 8.150 nan 0.000 0.443 57 I N -0.326 120.244 120.570 0.000 0.000 2.208 57 I HA -0.230 3.940 4.170 0.000 0.000 0.245 57 I C 2.641 178.757 176.117 -0.002 0.000 1.097 57 I CA 1.244 62.544 61.300 -0.000 0.000 1.363 57 I CB -0.564 37.436 38.000 0.001 0.000 1.051 57 I HN 0.417 nan 8.210 nan 0.000 0.413 58 G N 0.602 109.400 108.800 -0.004 0.000 2.403 58 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 58 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 58 G C 1.714 176.611 174.900 -0.005 0.000 1.154 58 G CA 0.352 45.449 45.100 -0.006 0.000 0.784 58 G HN 0.298 nan 8.290 nan 0.000 0.538 59 K N 0.700 121.098 120.400 -0.004 0.000 2.002 59 K HA 0.039 4.359 4.320 0.000 0.000 0.209 59 K C 2.924 179.523 176.600 -0.002 0.000 1.048 59 K CA 1.187 57.472 56.287 -0.003 0.000 0.930 59 K CB -0.303 32.195 32.500 -0.002 0.000 0.714 59 K HN 0.222 nan 8.250 nan 0.000 0.438 60 A N 1.503 124.322 122.820 -0.002 0.000 1.978 60 A HA -0.214 4.106 4.320 0.000 0.000 0.220 60 A C 2.110 179.693 177.584 -0.002 0.000 1.170 60 A CA 1.632 53.669 52.037 -0.001 0.000 0.636 60 A CB -0.472 18.528 19.000 -0.001 0.000 0.810 60 A HN 0.252 nan 8.150 nan 0.000 0.448 61 R N -1.111 119.388 120.500 -0.003 0.000 2.093 61 R HA 0.074 4.414 4.340 0.000 0.000 0.224 61 R C 1.975 178.273 176.300 -0.004 0.000 1.101 61 R CA 1.319 57.417 56.100 -0.003 0.000 0.979 61 R CB -0.231 30.066 30.300 -0.005 0.000 0.877 61 R HN 0.538 nan 8.270 nan 0.000 0.441 62 M N -0.128 119.470 119.600 -0.004 0.000 2.394 62 M HA 0.019 4.499 4.480 0.000 0.000 0.264 62 M C 2.133 178.432 176.300 -0.003 0.000 1.073 62 M CA 1.224 56.522 55.300 -0.004 0.000 1.111 62 M CB 0.160 32.758 32.600 -0.005 0.000 1.401 62 M HN 0.227 nan 8.290 nan 0.000 0.448 63 A N -0.830 121.989 122.820 -0.002 0.000 2.119 63 A HA -0.019 4.301 4.320 0.000 0.000 0.217 63 A C 2.033 179.616 177.584 -0.001 0.000 1.153 63 A CA 1.274 53.310 52.037 -0.001 0.000 0.692 63 A CB -0.296 18.703 19.000 -0.001 0.000 0.799 63 A HN 0.379 nan 8.150 nan 0.000 0.458 64 S N -1.417 114.282 115.700 -0.001 0.000 2.540 64 S HA 0.359 4.829 4.470 0.000 0.000 0.218 64 S C 1.382 175.982 174.600 -0.001 0.000 0.977 64 S CA 0.398 58.598 58.200 -0.001 0.000 0.918 64 S CB 0.184 63.384 63.200 -0.000 0.000 0.806 64 S HN 1.358 nan 8.310 nan 0.000 0.496 65 G N 2.084 110.884 108.800 -0.001 0.000 2.269 65 G HA2 -0.248 3.712 3.960 0.000 0.000 0.277 65 G HA3 -0.248 3.712 3.960 0.000 0.000 0.277 65 G C 0.457 175.356 174.900 -0.001 0.000 1.008 65 G CA 0.131 45.231 45.100 -0.001 0.000 0.774 65 G HN 0.773 nan 8.290 nan 0.000 0.511 66 G N -0.818 107.981 108.800 -0.002 0.000 2.554 66 G HA2 0.462 4.422 3.960 0.000 0.000 0.238 66 G HA3 0.462 4.422 3.960 0.000 0.000 0.238 66 G C 0.368 175.266 174.900 -0.004 0.000 1.259 66 G CA 0.624 45.723 45.100 -0.002 0.000 0.843 66 G HN 0.473 nan 8.290 nan 0.000 0.582 67 T N 1.316 115.868 114.554 -0.003 0.000 2.884 67 T HA 0.235 4.585 4.350 0.000 0.000 0.298 67 T C 0.877 175.568 174.700 -0.015 0.000 0.998 67 T CA -0.146 61.950 62.100 -0.007 0.000 1.124 67 T CB 0.749 69.618 68.868 0.001 0.000 0.931 67 T HN 0.555 nan 8.240 nan 0.000 0.531 68 R N 2.542 123.025 120.500 -0.028 0.000 2.590 68 R HA 0.177 4.517 4.340 0.000 0.000 0.274 68 R C -0.023 176.244 176.300 -0.054 0.000 1.061 68 R CA -0.254 55.822 56.100 -0.040 0.000 1.081 68 R CB 0.153 30.421 30.300 -0.052 0.000 0.984 68 R HN 0.596 nan 8.270 nan 0.000 0.448 69 L N 5.681 126.876 121.223 -0.046 0.000 2.648 69 L HA 0.099 4.439 4.340 0.000 0.000 0.238 69 L C 0.960 177.784 176.870 -0.077 0.000 1.316 69 L CA -0.467 54.347 54.840 -0.043 0.000 1.241 69 L CB 0.518 42.568 42.059 -0.016 0.000 1.499 69 L HN 0.657 nan 8.230 nan 0.000 0.411 70 V N -0.429 119.382 119.914 -0.171 0.000 2.283 70 V HA -0.241 3.879 4.120 0.000 0.000 0.243 70 V C 2.243 178.204 176.094 -0.222 0.000 1.039 70 V CA 1.513 63.659 62.300 -0.257 0.000 1.016 70 V CB -0.536 31.002 31.823 -0.474 0.000 0.650 70 V HN 0.690 nan 8.190 nan 0.000 0.449 71 H N 0.132 119.206 119.070 0.008 0.000 2.502 71 H HA 0.048 4.604 4.556 -0.000 0.000 0.283 71 H C 2.365 177.699 175.328 0.009 0.000 1.015 71 H CA 1.443 57.496 56.048 0.008 0.000 1.298 71 H CB 0.002 29.768 29.762 0.006 0.000 1.411 71 H HN 0.632 nan 8.280 nan 0.000 0.556 72 S N 0.621 116.371 115.700 0.084 0.000 2.460 72 S HA -0.018 4.452 4.470 0.000 0.000 0.185 72 S C 2.194 176.814 174.600 0.034 0.000 0.908 72 S CA 0.183 58.417 58.200 0.056 0.000 0.894 72 S CB 0.169 63.396 63.200 0.044 0.000 0.855 72 S HN 0.159 nan 8.310 nan 0.000 0.574 73 R N 1.903 122.415 120.500 0.019 0.000 2.097 73 R HA -0.071 4.269 4.340 0.000 0.000 0.236 73 R C 2.170 178.481 176.300 0.018 0.000 1.135 73 R CA 2.380 58.489 56.100 0.015 0.000 0.934 73 R CB -1.074 29.230 30.300 0.007 0.000 0.846 73 R HN 0.713 nan 8.270 nan 0.000 0.431 74 E N -0.646 119.558 120.200 0.007 0.000 2.110 74 E HA -0.207 4.143 4.350 0.000 0.000 0.193 74 E C 1.949 178.567 176.600 0.031 0.000 0.988 74 E CA 1.381 57.789 56.400 0.012 0.000 0.804 74 E CB -0.199 29.493 29.700 -0.014 0.000 0.745 74 E HN 0.233 nan 8.360 nan 0.000 0.458 75 M N 1.226 120.847 119.600 0.035 0.000 2.117 75 M HA -0.131 4.349 4.480 0.000 0.000 0.262 75 M C 1.741 178.069 176.300 0.046 0.000 1.065 75 M CA 1.527 56.856 55.300 0.048 0.000 1.114 75 M CB 0.033 32.671 32.600 0.062 0.000 1.361 75 M HN -0.149 nan 8.290 nan 0.000 0.408 76 K N -0.952 119.471 120.400 0.039 0.000 2.148 76 K HA -0.041 4.279 4.320 0.000 0.000 0.204 76 K C 1.987 178.611 176.600 0.041 0.000 1.050 76 K CA 1.210 57.515 56.287 0.031 0.000 0.942 76 K CB -0.736 31.776 32.500 0.020 0.000 0.724 76 K HN 0.276 nan 8.250 nan 0.000 0.446 77 V N 2.015 121.967 119.914 0.062 0.000 2.307 77 V HA -0.222 3.898 4.120 0.000 0.000 0.245 77 V C 2.361 178.565 176.094 0.184 0.000 1.045 77 V CA 1.463 63.831 62.300 0.115 0.000 1.024 77 V CB -0.391 31.506 31.823 0.123 0.000 0.651 77 V HN 0.179 nan 8.190 nan 0.000 0.449 78 I N -0.123 120.527 120.570 0.133 0.000 2.163 78 I HA -0.297 3.873 4.170 0.000 0.000 0.243 78 I C 2.545 178.732 176.117 0.117 0.000 1.085 78 I CA 1.805 63.182 61.300 0.129 0.000 1.347 78 I CB -0.422 37.621 38.000 0.072 0.000 1.044 78 I HN 0.380 nan 8.210 nan 0.000 0.408 79 E N 0.480 120.723 120.200 0.072 0.000 2.070 79 E HA -0.264 4.086 4.350 0.000 0.000 0.197 79 E C 2.367 178.982 176.600 0.024 0.000 1.004 79 E CA 1.341 57.766 56.400 0.043 0.000 0.805 79 E CB -0.116 29.599 29.700 0.024 0.000 0.744 79 E HN 0.391 nan 8.360 nan 0.000 0.451 80 R N -0.367 120.129 120.500 -0.006 0.000 2.091 80 R HA -0.161 4.179 4.340 0.000 0.000 0.238 80 R C 2.060 178.275 176.300 -0.142 0.000 1.136 80 R CA 1.461 57.497 56.100 -0.107 0.000 0.959 80 R CB -0.300 29.879 30.300 -0.200 0.000 0.856 80 R HN 0.311 nan 8.270 nan 0.000 0.437 81 Y N -0.175 120.127 120.300 0.003 0.000 2.516 81 Y HA -0.016 4.534 4.550 0.000 0.000 0.291 81 Y C 2.276 178.178 175.900 0.002 0.000 1.131 81 Y CA 0.608 58.709 58.100 0.002 0.000 1.281 81 Y CB 0.344 38.805 38.460 0.002 0.000 1.013 81 Y HN -0.016 nan 8.280 nan 0.000 0.554 82 S N -0.319 115.456 115.700 0.125 0.000 2.515 82 S HA -0.140 4.330 4.470 0.000 0.000 0.231 82 S C 1.818 176.447 174.600 0.049 0.000 0.987 82 S CA 0.372 58.620 58.200 0.080 0.000 0.936 82 S CB -0.147 63.089 63.200 0.059 0.000 0.766 82 S HN 0.474 nan 8.310 nan 0.000 0.528 83 E N 1.092 121.311 120.200 0.033 0.000 2.333 83 E HA -0.096 4.254 4.350 0.000 0.000 0.198 83 E C 1.102 177.718 176.600 0.026 0.000 1.007 83 E CA 0.643 57.053 56.400 0.016 0.000 0.845 83 E CB -0.060 29.634 29.700 -0.009 0.000 0.766 83 E HN 0.506 nan 8.360 nan 0.000 0.507 84 L N -0.386 120.867 121.223 0.050 0.000 2.599 84 L HA 0.152 4.492 4.340 0.000 0.000 0.230 84 L C 1.176 178.070 176.870 0.040 0.000 1.141 84 L CA 0.323 55.194 54.840 0.052 0.000 0.877 84 L CB -0.063 42.044 42.059 0.081 0.000 1.009 84 L HN 0.168 nan 8.230 nan 0.000 0.447 85 G N -0.293 108.529 108.800 0.037 0.000 2.526 85 G HA2 -0.181 3.779 3.960 0.000 0.000 0.250 85 G HA3 -0.181 3.779 3.960 0.000 0.000 0.250 85 G C -2.361 172.558 174.900 0.032 0.000 1.289 85 G CA -0.485 44.632 45.100 0.029 0.000 0.947 85 G HN -0.081 nan 8.290 nan 0.000 0.517 86 P HA 0.019 nan 4.420 nan 0.000 0.216 86 P C 1.205 178.515 177.300 0.017 0.000 1.150 86 P CA 1.711 64.823 63.100 0.019 0.000 0.837 86 P CB 0.028 31.736 31.700 0.013 0.000 0.786 87 D N -1.236 119.173 120.400 0.016 0.000 2.269 87 D HA -0.040 4.600 4.640 0.000 0.000 0.208 87 D C 2.168 178.476 176.300 0.013 0.000 0.963 87 D CA 1.227 55.233 54.000 0.009 0.000 0.864 87 D CB -0.687 40.118 40.800 0.008 0.000 0.936 87 D HN 0.174 nan 8.370 nan 0.000 0.505 88 G N 1.244 110.068 108.800 0.040 0.000 2.402 88 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 88 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 88 G C 1.562 176.503 174.900 0.068 0.000 1.162 88 G CA 0.637 45.785 45.100 0.080 0.000 0.777 88 G HN 0.244 nan 8.290 nan 0.000 0.539 89 K N 0.381 120.812 120.400 0.052 0.000 2.097 89 K HA -0.123 4.197 4.320 0.000 0.000 0.206 89 K C 1.835 178.432 176.600 -0.005 0.000 1.049 89 K CA 1.582 57.892 56.287 0.038 0.000 0.933 89 K CB -0.138 32.383 32.500 0.035 0.000 0.717 89 K HN 0.119 nan 8.250 nan 0.000 0.442 90 D N 1.021 121.411 120.400 -0.015 0.000 2.178 90 D HA -0.153 4.487 4.640 0.000 0.000 0.202 90 D C 1.878 178.134 176.300 -0.073 0.000 0.974 90 D CA 0.633 54.612 54.000 -0.034 0.000 0.841 90 D CB -0.150 40.636 40.800 -0.023 0.000 0.953 90 D HN 0.181 nan 8.370 nan 0.000 0.478 91 L N 1.265 122.428 121.223 -0.100 0.000 1.994 91 L HA -0.098 4.242 4.340 0.000 0.000 0.208 91 L C 2.164 178.843 176.870 -0.319 0.000 1.071 91 L CA 2.027 56.753 54.840 -0.191 0.000 0.745 91 L CB -0.948 40.997 42.059 -0.191 0.000 0.892 91 L HN -0.020 nan 8.230 nan 0.000 0.431 92 A N -0.110 122.497 122.820 -0.356 0.000 1.908 92 A HA -0.230 4.090 4.320 0.000 0.000 0.218 92 A C 2.288 179.783 177.584 -0.148 0.000 1.181 92 A CA 2.333 54.180 52.037 -0.316 0.000 0.627 92 A CB -1.052 17.916 19.000 -0.052 0.000 0.818 92 A HN 0.575 nan 8.150 nan 0.000 0.445 93 I N -0.965 119.550 120.570 -0.092 0.000 2.163 93 I HA -0.258 3.912 4.170 0.000 0.000 0.243 93 I C 2.331 178.407 176.117 -0.068 0.000 1.085 93 I CA 0.940 62.205 61.300 -0.058 0.000 1.347 93 I CB -0.377 37.601 38.000 -0.035 0.000 1.044 93 I HN 0.231 nan 8.210 nan 0.000 0.408 94 L N 0.316 121.487 121.223 -0.087 0.000 2.012 94 L HA -0.209 4.131 4.340 0.000 0.000 0.210 94 L C 2.423 179.241 176.870 -0.086 0.000 1.073 94 L CA 1.844 56.636 54.840 -0.080 0.000 0.748 94 L CB -0.946 41.062 42.059 -0.085 0.000 0.891 94 L HN 0.195 nan 8.230 nan 0.000 0.431 95 L N -1.482 119.662 121.223 -0.131 0.000 2.013 95 L HA -0.286 4.054 4.340 0.000 0.000 0.212 95 L C 2.499 179.331 176.870 -0.064 0.000 1.073 95 L CA 1.257 56.029 54.840 -0.113 0.000 0.753 95 L CB -0.619 41.330 42.059 -0.184 0.000 0.890 95 L HN 0.267 nan 8.230 nan 0.000 0.432 96 L N -0.611 120.577 121.223 -0.059 0.000 2.012 96 L HA -0.232 4.108 4.340 0.000 0.000 0.210 96 L C 2.853 179.705 176.870 -0.030 0.000 1.073 96 L CA 1.461 56.281 54.840 -0.033 0.000 0.748 96 L CB -0.597 41.447 42.059 -0.026 0.000 0.891 96 L HN 0.225 nan 8.230 nan 0.000 0.431 97 R N -0.563 119.916 120.500 -0.035 0.000 2.096 97 R HA -0.152 4.188 4.340 0.000 0.000 0.235 97 R C 2.166 178.450 176.300 -0.025 0.000 1.127 97 R CA 0.895 56.978 56.100 -0.028 0.000 0.968 97 R CB -0.454 29.829 30.300 -0.028 0.000 0.861 97 R HN 0.176 nan 8.270 nan 0.000 0.440 98 L N 0.269 121.474 121.223 -0.030 0.000 2.083 98 L HA -0.020 4.320 4.340 0.000 0.000 0.209 98 L C 1.897 178.756 176.870 -0.019 0.000 1.083 98 L CA 1.664 56.489 54.840 -0.026 0.000 0.752 98 L CB -1.004 41.036 42.059 -0.032 0.000 0.899 98 L HN 0.223 nan 8.230 nan 0.000 0.433 99 G N -1.052 107.737 108.800 -0.018 0.000 3.332 99 G HA2 0.066 4.026 3.960 0.000 0.000 0.242 99 G HA3 0.066 4.026 3.960 0.000 0.000 0.242 99 G C 0.573 175.466 174.900 -0.011 0.000 1.276 99 G CA -0.343 44.750 45.100 -0.011 0.000 0.988 99 G HN 0.275 nan 8.290 nan 0.000 0.517 100 R N 0.000 120.492 120.500 -0.013 0.000 2.786 100 R HA 0.000 4.340 4.340 0.000 0.000 0.208 100 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 100 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535