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 1m9z_1_A DATA FIRST_RESID 26 DATA SEQUENCE ALcKFcDVRF STcDNQKScM SNcSITSIcE KPQEVcVAVW RKNDENITLE DATA SEQUENCE TVcHDPKLPY HDFILEDAAS PTcIMKEKKK PGETFFMcSc SSDEcNDNII DATA SEQUENCE FSEEY 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.594 177.584 0.017 0.000 1.274 26 A CA 0.000 52.040 52.037 0.005 0.000 0.836 26 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 27 L N 1.035 122.268 121.223 0.017 0.000 2.272 27 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 27 L C -0.558 176.327 176.870 0.025 0.000 1.032 27 L CA -0.498 54.359 54.840 0.028 0.000 0.810 27 L CB 1.346 43.419 42.059 0.023 0.000 1.205 27 L HN 0.755 nan 8.230 nan 0.000 0.422 28 c N 1.764 120.389 118.600 0.042 0.000 2.898 28 c HA 0.462 5.032 4.570 -0.000 0.000 0.304 28 c C -0.193 173.935 174.090 0.064 0.000 1.237 28 c CA -1.442 54.901 56.329 0.023 0.000 1.529 28 c CB 2.218 44.709 42.510 -0.031 0.000 2.021 28 c HN 0.580 nan 8.230 nan 0.000 0.474 29 K N 1.381 121.808 120.400 0.044 0.000 2.448 29 K HA 0.256 4.576 4.320 -0.000 0.000 0.278 29 K C -0.782 175.893 176.600 0.124 0.000 1.009 29 K CA 0.185 56.520 56.287 0.081 0.000 0.995 29 K CB 0.081 32.613 32.500 0.054 0.000 0.917 29 K HN 0.648 nan 8.250 nan 0.000 0.481 30 F N 2.506 122.467 119.950 0.018 0.000 2.766 30 F HA 0.154 4.681 4.527 0.000 0.000 0.355 30 F C -0.044 175.769 175.800 0.022 0.000 1.434 30 F CA -1.215 56.797 58.000 0.020 0.000 1.139 30 F CB 0.016 39.024 39.000 0.013 0.000 1.816 30 F HN 0.421 nan 8.300 nan 0.000 0.600 31 c N 1.065 119.841 118.600 0.292 0.000 2.791 31 c HA 0.164 4.734 4.570 -0.000 0.000 0.270 31 c C 0.976 175.172 174.090 0.178 0.000 1.257 31 c CA 0.041 56.478 56.329 0.180 0.000 1.699 31 c CB -1.553 41.022 42.510 0.109 0.000 1.904 31 c HN 0.757 nan 8.230 nan 0.000 0.603 32 D N -0.116 120.446 120.400 0.270 0.000 3.307 32 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 32 D C -0.246 176.115 176.300 0.101 0.000 1.363 32 D CA 1.238 55.360 54.000 0.203 0.000 1.100 32 D CB -0.730 40.180 40.800 0.184 0.000 0.616 32 D HN 0.168 nan 8.370 nan 0.000 0.719 33 V N 2.521 122.462 119.914 0.045 0.000 2.385 33 V HA 0.442 4.562 4.120 -0.000 0.000 0.269 33 V C 0.619 176.646 176.094 -0.112 0.000 1.043 33 V CA -0.117 62.162 62.300 -0.035 0.000 0.906 33 V CB 1.285 33.069 31.823 -0.065 0.000 0.995 33 V HN 0.251 nan 8.190 nan 0.000 0.467 34 R N 2.969 123.400 120.500 -0.115 0.000 2.807 34 R HA 0.557 4.897 4.340 -0.000 0.000 0.276 34 R C -0.794 175.400 176.300 -0.177 0.000 0.979 34 R CA -0.976 55.045 56.100 -0.133 0.000 0.928 34 R CB 1.525 31.825 30.300 0.000 0.000 1.191 34 R HN 0.456 nan 8.270 nan 0.000 0.471 35 F N 0.350 120.299 119.950 -0.000 0.000 2.553 35 F HA 0.177 4.705 4.527 0.001 0.000 0.356 35 F C 1.381 177.181 175.800 0.001 0.000 1.142 35 F CA 0.852 58.843 58.000 -0.016 0.000 1.322 35 F CB 0.553 39.546 39.000 -0.011 0.000 1.126 35 F HN 0.237 nan 8.300 nan 0.000 0.599 36 S N -0.238 115.581 115.700 0.200 0.000 2.569 36 S HA 0.468 4.938 4.470 -0.000 0.000 0.280 36 S C 0.302 174.983 174.600 0.135 0.000 1.111 36 S CA -0.184 58.105 58.200 0.148 0.000 0.887 36 S CB 1.397 64.685 63.200 0.147 0.000 1.095 36 S HN 0.741 nan 8.310 nan 0.000 0.476 37 T N -0.396 114.234 114.554 0.126 0.000 3.069 37 T HA 0.163 4.513 4.350 -0.000 0.000 0.252 37 T C 0.974 175.755 174.700 0.135 0.000 1.053 37 T CA -0.095 62.066 62.100 0.103 0.000 0.964 37 T CB -0.904 68.003 68.868 0.065 0.000 1.005 37 T HN 0.597 nan 8.240 nan 0.000 0.532 38 c N 3.192 121.915 118.600 0.206 0.000 2.601 38 c HA 0.481 5.051 4.570 -0.000 0.000 0.405 38 c C -0.416 173.832 174.090 0.263 0.000 1.441 38 c CA -0.096 56.363 56.329 0.218 0.000 1.555 38 c CB -1.816 40.885 42.510 0.319 0.000 2.450 38 c HN 0.633 nan 8.230 nan 0.000 0.614 39 D N 3.577 123.998 120.400 0.035 0.000 2.836 39 D HA 0.232 4.872 4.640 -0.000 0.000 0.215 39 D C -0.238 175.963 176.300 -0.165 0.000 1.255 39 D CA -0.238 53.752 54.000 -0.016 0.000 0.822 39 D CB 0.687 41.564 40.800 0.128 0.000 1.656 39 D HN 0.756 nan 8.370 nan 0.000 0.511 40 N N 1.399 119.920 118.700 -0.298 0.000 2.740 40 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 40 N C -0.916 174.464 175.510 -0.217 0.000 1.062 40 N CA 0.636 53.541 53.050 -0.242 0.000 0.704 40 N CB -0.343 38.075 38.487 -0.115 0.000 0.968 40 N HN 0.342 nan 8.380 nan 0.000 0.547 41 Q N -0.274 119.338 119.800 -0.313 0.000 2.413 41 Q HA 0.335 4.675 4.340 -0.000 0.000 0.276 41 Q C 0.717 176.634 176.000 -0.138 0.000 1.099 41 Q CA -0.684 55.012 55.803 -0.179 0.000 0.814 41 Q CB 1.437 30.101 28.738 -0.123 0.000 1.379 41 Q HN 0.133 nan 8.270 nan 0.000 0.436 42 K N 0.237 120.625 120.400 -0.021 0.000 2.103 42 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 42 K C 0.810 177.489 176.600 0.132 0.000 1.052 42 K CA 1.017 57.351 56.287 0.078 0.000 0.945 42 K CB 0.284 32.835 32.500 0.085 0.000 0.722 42 K HN 0.654 nan 8.250 nan 0.000 0.443 43 S N -0.991 114.754 115.700 0.076 0.000 2.588 43 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 43 S C -0.896 173.752 174.600 0.080 0.000 1.130 43 S CA -1.174 57.076 58.200 0.084 0.000 0.855 43 S CB 1.914 65.112 63.200 -0.003 0.000 1.116 43 S HN 0.112 nan 8.310 nan 0.000 0.472 44 c N 2.416 121.071 118.600 0.092 0.000 2.994 44 c HA 0.706 5.276 4.570 -0.000 0.000 0.305 44 c C -0.476 173.648 174.090 0.057 0.000 1.251 44 c CA -0.863 55.518 56.329 0.086 0.000 1.478 44 c CB 1.703 44.306 42.510 0.155 0.000 1.922 44 c HN 0.917 nan 8.230 nan 0.000 0.472 45 M N 1.913 121.545 119.600 0.053 0.000 2.342 45 M HA 0.235 4.715 4.480 -0.000 0.000 0.332 45 M C 1.423 177.762 176.300 0.065 0.000 1.166 45 M CA -0.047 55.279 55.300 0.044 0.000 1.086 45 M CB 1.231 33.851 32.600 0.033 0.000 1.541 45 M HN 0.941 nan 8.290 nan 0.000 0.462 46 S N 1.281 117.015 115.700 0.057 0.000 2.428 46 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 46 S C 0.622 175.265 174.600 0.072 0.000 1.014 46 S CA 0.877 59.120 58.200 0.071 0.000 0.957 46 S CB -0.259 62.975 63.200 0.057 0.000 0.784 46 S HN 0.746 nan 8.310 nan 0.000 0.499 47 N N 0.195 118.931 118.700 0.059 0.000 2.714 47 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 47 N C -0.254 175.291 175.510 0.058 0.000 1.117 47 N CA 1.045 54.128 53.050 0.056 0.000 0.719 47 N CB -2.416 36.108 38.487 0.063 0.000 1.081 47 N HN 0.653 nan 8.380 nan 0.000 0.557 48 c N 1.543 120.178 118.600 0.057 0.000 2.325 48 c HA 0.472 5.042 4.570 -0.000 0.000 0.347 48 c C 1.953 176.075 174.090 0.053 0.000 1.263 48 c CA 0.151 56.517 56.329 0.061 0.000 1.806 48 c CB 0.063 42.615 42.510 0.071 0.000 2.405 48 c HN 0.474 nan 8.230 nan 0.000 0.537 49 S N 4.725 120.455 115.700 0.049 0.000 2.593 49 S HA 0.250 4.720 4.470 -0.000 0.000 0.217 49 S C 0.173 174.798 174.600 0.041 0.000 0.966 49 S CA 0.050 58.274 58.200 0.040 0.000 0.914 49 S CB -0.428 62.792 63.200 0.034 0.000 0.776 49 S HN 0.747 nan 8.310 nan 0.000 0.523 50 I N 2.296 122.898 120.570 0.055 0.000 2.354 50 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 50 I C -0.564 175.602 176.117 0.081 0.000 1.007 50 I CA -0.270 61.065 61.300 0.058 0.000 1.167 50 I CB 1.644 39.679 38.000 0.059 0.000 1.320 50 I HN -0.034 nan 8.210 nan 0.000 0.458 51 T N 4.616 119.208 114.554 0.064 0.000 2.758 51 T HA 0.403 4.753 4.350 -0.000 0.000 0.285 51 T C -0.091 174.653 174.700 0.074 0.000 0.981 51 T CA -0.391 61.752 62.100 0.072 0.000 0.965 51 T CB 1.146 70.043 68.868 0.048 0.000 0.927 51 T HN 0.466 nan 8.240 nan 0.000 0.448 52 S N 2.556 118.324 115.700 0.113 0.000 2.532 52 S HA 0.560 5.030 4.470 -0.000 0.000 0.301 52 S C 0.059 174.720 174.600 0.102 0.000 1.083 52 S CA -0.780 57.484 58.200 0.108 0.000 1.025 52 S CB 1.089 64.392 63.200 0.171 0.000 1.056 52 S HN 0.582 nan 8.310 nan 0.000 0.494 53 I N 2.070 122.681 120.570 0.068 0.000 2.436 53 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 53 I C 0.154 176.319 176.117 0.081 0.000 1.083 53 I CA -0.352 60.983 61.300 0.057 0.000 1.372 53 I CB 0.017 38.037 38.000 0.033 0.000 1.408 53 I HN 0.533 nan 8.210 nan 0.000 0.516 54 c N 5.453 124.102 118.600 0.083 0.000 2.657 54 c HA -0.047 4.523 4.570 -0.000 0.000 0.420 54 c C 2.141 176.268 174.090 0.062 0.000 1.323 54 c CA -0.233 56.154 56.329 0.096 0.000 1.894 54 c CB -0.055 42.482 42.510 0.046 0.000 2.681 54 c HN 0.896 nan 8.230 nan 0.000 0.613 55 E N 1.364 121.607 120.200 0.070 0.000 2.118 55 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 55 E C 0.262 176.873 176.600 0.017 0.000 0.992 55 E CA 1.234 57.657 56.400 0.038 0.000 0.804 55 E CB 0.179 29.904 29.700 0.040 0.000 0.741 55 E HN 0.646 nan 8.360 nan 0.000 0.458 56 K N 0.109 120.514 120.400 0.008 0.000 2.259 56 K HA 0.203 4.523 4.320 -0.000 0.000 0.252 56 K C -2.040 174.554 176.600 -0.010 0.000 0.936 56 K CA -1.889 54.394 56.287 -0.007 0.000 0.810 56 K CB 1.844 34.331 32.500 -0.021 0.000 1.143 56 K HN -0.088 nan 8.250 nan 0.000 0.427 57 P HA -0.219 nan 4.420 nan 0.000 0.223 57 P C 0.714 178.005 177.300 -0.016 0.000 1.151 57 P CA 1.258 64.352 63.100 -0.009 0.000 0.787 57 P CB 0.355 32.050 31.700 -0.007 0.000 0.788 58 Q N 0.089 119.874 119.800 -0.024 0.000 2.451 58 Q HA 0.024 4.364 4.340 -0.000 0.000 0.206 58 Q C 0.315 176.289 176.000 -0.043 0.000 0.947 58 Q CA 0.518 56.303 55.803 -0.030 0.000 0.937 58 Q CB -0.430 28.288 28.738 -0.034 0.000 1.025 58 Q HN 0.345 nan 8.270 nan 0.000 0.511 59 E N 1.393 121.564 120.200 -0.048 0.000 2.390 59 E HA 0.281 4.631 4.350 -0.000 0.000 0.261 59 E C -0.104 176.467 176.600 -0.048 0.000 1.076 59 E CA -0.123 56.237 56.400 -0.067 0.000 0.905 59 E CB 1.483 31.143 29.700 -0.068 0.000 0.984 59 E HN 0.222 nan 8.360 nan 0.000 0.427 60 V N -1.209 118.673 119.914 -0.054 0.000 3.158 60 V HA 0.511 4.631 4.120 -0.000 0.000 0.315 60 V C -0.280 175.773 176.094 -0.067 0.000 1.148 60 V CA -1.123 61.152 62.300 -0.042 0.000 1.042 60 V CB 1.455 33.266 31.823 -0.021 0.000 1.101 60 V HN 0.769 nan 8.190 nan 0.000 0.448 61 c N 1.133 119.697 118.600 -0.060 0.000 2.466 61 c HA 0.827 5.397 4.570 -0.000 0.000 0.379 61 c C 0.225 174.267 174.090 -0.079 0.000 1.251 61 c CA -0.308 55.969 56.329 -0.085 0.000 2.263 61 c CB 0.232 42.708 42.510 -0.056 0.000 2.511 61 c HN 0.761 nan 8.230 nan 0.000 0.573 62 V N 1.811 121.658 119.914 -0.111 0.000 2.841 62 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 62 V C -0.065 176.007 176.094 -0.036 0.000 1.090 62 V CA -0.338 61.919 62.300 -0.070 0.000 0.930 62 V CB 1.817 33.561 31.823 -0.130 0.000 1.014 62 V HN 1.124 nan 8.190 nan 0.000 0.425 63 A N 3.350 126.175 122.820 0.008 0.000 2.414 63 A HA 0.940 5.260 4.320 -0.000 0.000 0.306 63 A C -1.312 176.304 177.584 0.054 0.000 1.054 63 A CA -0.605 51.449 52.037 0.028 0.000 0.724 63 A CB 2.041 21.045 19.000 0.006 0.000 1.267 63 A HN 0.818 nan 8.150 nan 0.000 0.418 64 V N 1.440 121.384 119.914 0.050 0.000 2.482 64 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 64 V C -1.079 174.996 176.094 -0.033 0.000 1.026 64 V CA -0.327 61.934 62.300 -0.064 0.000 0.856 64 V CB 1.281 33.010 31.823 -0.158 0.000 1.001 64 V HN 0.940 nan 8.190 nan 0.000 0.424 65 W N 6.315 127.518 121.300 -0.162 0.000 2.429 65 W HA 0.752 5.412 4.660 0.000 0.000 0.314 65 W C -0.051 176.412 176.519 -0.094 0.000 1.062 65 W CA -0.477 56.847 57.345 -0.035 0.000 1.211 65 W CB 1.166 30.729 29.460 0.171 0.000 1.305 65 W HN 0.455 nan 8.180 nan 0.000 0.476 66 R N 4.858 125.000 120.500 -0.596 0.000 2.574 66 R HA 0.348 4.688 4.340 -0.000 0.000 0.288 66 R C -1.269 174.576 176.300 -0.760 0.000 1.004 66 R CA -1.134 54.663 56.100 -0.504 0.000 0.895 66 R CB 2.381 32.503 30.300 -0.295 0.000 1.191 66 R HN 0.384 nan 8.270 nan 0.000 0.444 67 K N 2.712 122.756 120.400 -0.594 0.000 2.376 67 K HA 0.316 4.636 4.320 -0.000 0.000 0.257 67 K C -1.069 175.449 176.600 -0.137 0.000 0.939 67 K CA -0.673 55.351 56.287 -0.438 0.000 0.809 67 K CB 1.027 33.271 32.500 -0.426 0.000 1.121 67 K HN 0.706 nan 8.250 nan 0.000 0.425 68 N N 0.841 119.486 118.700 -0.091 0.000 2.890 68 N HA 0.175 4.915 4.740 -0.000 0.000 0.317 68 N C -0.031 175.473 175.510 -0.010 0.000 1.355 68 N CA -0.652 52.384 53.050 -0.024 0.000 0.803 68 N CB 0.539 39.019 38.487 -0.012 0.000 1.465 68 N HN 0.532 nan 8.380 nan 0.000 0.591 69 D N -1.627 118.776 120.400 0.005 0.000 2.378 69 D HA -0.067 4.573 4.640 -0.000 0.000 0.227 69 D C 0.277 176.580 176.300 0.005 0.000 1.012 69 D CA 0.904 54.909 54.000 0.008 0.000 0.905 69 D CB -0.081 40.726 40.800 0.012 0.000 0.895 69 D HN 0.741 nan 8.370 nan 0.000 0.532 70 E N -0.787 119.417 120.200 0.006 0.000 2.399 70 E HA 0.100 4.450 4.350 -0.000 0.000 0.205 70 E C -0.062 176.545 176.600 0.011 0.000 0.906 70 E CA 0.117 56.522 56.400 0.009 0.000 0.998 70 E CB 0.251 29.964 29.700 0.021 0.000 1.002 70 E HN 0.415 nan 8.360 nan 0.000 0.501 71 N N -0.400 118.311 118.700 0.018 0.000 3.227 71 N HA 0.296 5.036 4.740 -0.000 0.000 0.241 71 N C -1.620 173.876 175.510 -0.024 0.000 1.480 71 N CA -0.666 52.407 53.050 0.039 0.000 0.886 71 N CB 0.838 39.435 38.487 0.184 0.000 1.406 71 N HN -0.160 nan 8.380 nan 0.000 0.514 72 I N 0.056 120.616 120.570 -0.018 0.000 2.509 72 I HA 0.610 4.780 4.170 -0.000 0.000 0.293 72 I C -0.431 175.611 176.117 -0.124 0.000 1.020 72 I CA -0.661 60.514 61.300 -0.208 0.000 1.088 72 I CB 2.132 40.010 38.000 -0.204 0.000 1.267 72 I HN 0.810 nan 8.210 nan 0.000 0.430 73 T N 3.402 117.776 114.554 -0.300 0.000 2.916 73 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 73 T C -1.031 173.538 174.700 -0.219 0.000 1.055 73 T CA -0.813 61.157 62.100 -0.217 0.000 1.009 73 T CB 2.249 70.966 68.868 -0.251 0.000 1.118 73 T HN 0.327 nan 8.240 nan 0.000 0.497 74 L N 1.093 122.271 121.223 -0.075 0.000 2.381 74 L HA 0.617 4.957 4.340 -0.000 0.000 0.274 74 L C -0.453 176.423 176.870 0.010 0.000 0.988 74 L CA -0.531 54.322 54.840 0.023 0.000 0.824 74 L CB 1.726 43.862 42.059 0.129 0.000 1.263 74 L HN 0.953 nan 8.230 nan 0.000 0.410 75 E N 2.717 122.929 120.200 0.021 0.000 2.175 75 E HA 0.588 4.938 4.350 -0.000 0.000 0.278 75 E C -1.278 175.362 176.600 0.067 0.000 0.969 75 E CA -0.479 55.955 56.400 0.056 0.000 0.796 75 E CB 1.118 30.875 29.700 0.096 0.000 1.104 75 E HN 0.694 nan 8.360 nan 0.000 0.395 76 T N 1.070 115.661 114.554 0.061 0.000 2.841 76 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 76 T C -0.249 174.397 174.700 -0.089 0.000 0.991 76 T CA -0.744 61.361 62.100 0.008 0.000 0.966 76 T CB 1.111 70.001 68.868 0.037 0.000 0.962 76 T HN 0.327 nan 8.240 nan 0.000 0.438 77 V N -0.992 118.733 119.914 -0.315 0.000 3.206 77 V HA 0.777 4.897 4.120 -0.000 0.000 0.305 77 V C -0.237 175.359 176.094 -0.830 0.000 1.257 77 V CA -1.223 60.522 62.300 -0.926 0.000 1.057 77 V CB 1.191 32.610 31.823 -0.674 0.000 1.075 77 V HN 1.095 nan 8.190 nan 0.000 0.443 78 c N 2.396 120.284 118.600 -1.187 0.000 2.466 78 c HA 0.761 5.331 4.570 -0.000 0.000 0.379 78 c C -0.038 173.852 174.090 -0.333 0.000 1.251 78 c CA 0.294 56.331 56.329 -0.487 0.000 2.263 78 c CB -0.642 41.745 42.510 -0.206 0.000 2.511 78 c HN 1.106 nan 8.230 nan 0.000 0.573 79 H N 1.110 119.989 119.070 -0.317 0.000 3.085 79 H HA 0.164 4.720 4.556 -0.000 0.000 0.356 79 H C -1.654 173.574 175.328 -0.167 0.000 1.178 79 H CA -0.353 55.512 56.048 -0.305 0.000 1.214 79 H CB 1.791 31.241 29.762 -0.519 0.000 1.881 79 H HN 0.665 nan 8.280 nan 0.000 0.538 80 D N 5.493 125.478 120.400 -0.692 0.000 2.339 80 D HA 0.083 4.723 4.640 -0.000 0.000 0.256 80 D C -1.636 174.485 176.300 -0.298 0.000 1.214 80 D CA -1.993 51.771 54.000 -0.394 0.000 0.877 80 D CB 1.632 42.232 40.800 -0.332 0.000 1.111 80 D HN 0.340 nan 8.370 nan 0.000 0.478 81 P HA -0.055 nan 4.420 nan 0.000 0.234 81 P C 0.630 177.956 177.300 0.044 0.000 1.167 81 P CA 0.522 63.655 63.100 0.054 0.000 0.763 81 P CB 0.308 32.033 31.700 0.042 0.000 0.835 82 K N -0.943 119.452 120.400 -0.008 0.000 2.486 82 K HA 0.056 4.376 4.320 -0.000 0.000 0.194 82 K C 0.236 176.853 176.600 0.029 0.000 1.033 82 K CA 0.276 56.568 56.287 0.008 0.000 1.004 82 K CB -0.084 32.408 32.500 -0.013 0.000 0.798 82 K HN 0.146 nan 8.250 nan 0.000 0.495 83 L N 1.229 122.478 121.223 0.043 0.000 2.346 83 L HA 0.339 4.679 4.340 -0.000 0.000 0.274 83 L C -2.270 174.783 176.870 0.305 0.000 1.007 83 L CA -2.559 52.352 54.840 0.117 0.000 0.818 83 L CB 1.152 43.234 42.059 0.038 0.000 1.284 83 L HN -0.128 nan 8.230 nan 0.000 0.424 84 P HA 0.089 nan 4.420 nan 0.000 0.272 84 P C -1.590 175.860 177.300 0.250 0.000 1.240 84 P CA -0.104 63.119 63.100 0.205 0.000 0.791 84 P CB 0.701 32.454 31.700 0.088 0.000 0.978 85 Y N 0.876 121.137 120.300 -0.065 0.000 2.396 85 Y HA 0.257 4.806 4.550 -0.001 0.000 0.332 85 Y C 0.594 176.457 175.900 -0.061 0.000 1.034 85 Y CA -0.334 57.603 58.100 -0.271 0.000 1.057 85 Y CB 0.591 38.697 38.460 -0.591 0.000 1.220 85 Y HN 0.560 nan 8.280 nan 0.000 0.440 86 H N 4.357 123.166 119.070 -0.435 0.000 2.776 86 H HA -0.201 4.356 4.556 0.001 0.000 0.300 86 H C -0.226 174.745 175.328 -0.595 0.000 1.161 86 H CA 1.451 57.283 56.048 -0.359 0.000 1.147 86 H CB -0.936 28.799 29.762 -0.046 0.000 1.366 86 H HN 0.883 nan 8.280 nan 0.000 0.397 87 D N -2.797 117.361 120.400 -0.404 0.000 3.068 87 D HA -0.198 4.442 4.640 -0.000 0.000 0.218 87 D C -0.240 175.682 176.300 -0.629 0.000 1.145 87 D CA 1.399 55.091 54.000 -0.513 0.000 0.896 87 D CB -1.608 38.833 40.800 -0.598 0.000 1.105 87 D HN 0.297 nan 8.370 nan 0.000 0.423 88 F N -0.154 119.817 119.950 0.035 0.000 2.593 88 F HA 0.533 5.060 4.527 0.001 0.000 0.320 88 F C 0.682 176.530 175.800 0.080 0.000 1.060 88 F CA -1.171 56.858 58.000 0.049 0.000 0.940 88 F CB 1.014 40.053 39.000 0.065 0.000 1.268 88 F HN -0.300 nan 8.300 nan 0.000 0.475 89 I N 2.875 123.609 120.570 0.273 0.000 2.396 89 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 89 I C 0.079 176.303 176.117 0.177 0.000 0.999 89 I CA -0.444 60.970 61.300 0.189 0.000 1.310 89 I CB 1.325 39.403 38.000 0.130 0.000 1.404 89 I HN 0.444 nan 8.210 nan 0.000 0.496 90 L N 6.548 127.868 121.223 0.162 0.000 2.384 90 L HA 0.115 4.455 4.340 -0.000 0.000 0.258 90 L C 1.446 178.366 176.870 0.083 0.000 1.266 90 L CA -0.152 54.764 54.840 0.126 0.000 1.162 90 L CB -0.245 41.892 42.059 0.130 0.000 1.375 90 L HN 0.541 nan 8.230 nan 0.000 0.420 91 E N 1.138 121.379 120.200 0.068 0.000 2.347 91 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 91 E C 0.779 177.397 176.600 0.031 0.000 1.008 91 E CA 0.731 57.158 56.400 0.045 0.000 0.852 91 E CB 0.165 29.886 29.700 0.035 0.000 0.783 91 E HN 0.714 nan 8.360 nan 0.000 0.505 92 D N -0.172 120.246 120.400 0.030 0.000 2.342 92 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 92 D C 1.397 177.707 176.300 0.016 0.000 1.101 92 D CA 0.250 54.261 54.000 0.018 0.000 0.837 92 D CB 0.053 40.860 40.800 0.011 0.000 0.938 92 D HN -0.016 nan 8.370 nan 0.000 0.508 93 A N 0.942 123.776 122.820 0.024 0.000 2.024 93 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 93 A C 2.301 179.890 177.584 0.008 0.000 1.164 93 A CA 1.655 53.703 52.037 0.018 0.000 0.643 93 A CB -0.580 18.435 19.000 0.026 0.000 0.806 93 A HN 0.385 nan 8.150 nan 0.000 0.451 94 A N -0.793 122.032 122.820 0.008 0.000 2.167 94 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 94 A C 1.506 179.091 177.584 0.001 0.000 1.151 94 A CA 0.835 52.874 52.037 0.004 0.000 0.735 94 A CB -0.522 18.481 19.000 0.005 0.000 0.802 94 A HN 0.461 nan 8.150 nan 0.000 0.467 95 S N 0.557 116.258 115.700 0.001 0.000 2.549 95 S HA 0.245 4.715 4.470 -0.000 0.000 0.283 95 S C -1.028 173.569 174.600 -0.005 0.000 1.320 95 S CA -0.937 57.262 58.200 -0.002 0.000 1.058 95 S CB 0.831 64.029 63.200 -0.004 0.000 0.882 95 S HN 0.299 nan 8.310 nan 0.000 0.498 96 P HA 0.060 nan 4.420 nan 0.000 0.231 96 P C 0.339 177.633 177.300 -0.011 0.000 1.168 96 P CA 0.546 63.642 63.100 -0.007 0.000 0.779 96 P CB -0.236 31.462 31.700 -0.004 0.000 0.844 97 T N -2.994 111.552 114.554 -0.012 0.000 2.912 97 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 97 T C -0.512 174.171 174.700 -0.029 0.000 1.030 97 T CA -0.813 61.275 62.100 -0.020 0.000 1.020 97 T CB 1.173 70.032 68.868 -0.014 0.000 1.056 97 T HN -0.113 nan 8.240 nan 0.000 0.480 98 c N 4.181 122.753 118.600 -0.046 0.000 2.168 98 c HA 0.501 5.071 4.570 -0.000 0.000 0.333 98 c C -0.175 173.854 174.090 -0.102 0.000 1.106 98 c CA -0.940 55.349 56.329 -0.066 0.000 1.574 98 c CB -2.364 40.102 42.510 -0.073 0.000 2.055 98 c HN 0.697 nan 8.230 nan 0.000 0.473 99 I N 7.202 127.725 120.570 -0.078 0.000 2.291 99 I HA 0.241 4.412 4.170 -0.000 0.000 0.290 99 I C 0.441 176.499 176.117 -0.097 0.000 1.050 99 I CA -0.292 60.956 61.300 -0.086 0.000 1.245 99 I CB 0.589 38.568 38.000 -0.035 0.000 1.405 99 I HN 0.484 nan 8.210 nan 0.000 0.478 100 M N 6.489 125.963 119.600 -0.209 0.000 2.238 100 M HA 0.164 4.644 4.480 -0.000 0.000 0.350 100 M C 0.141 176.520 176.300 0.133 0.000 1.321 100 M CA 0.493 55.708 55.300 -0.142 0.000 1.097 100 M CB -0.038 32.181 32.600 -0.636 0.000 1.713 100 M HN 0.394 nan 8.290 nan 0.000 0.455 101 K N 1.732 122.245 120.400 0.188 0.000 2.422 101 K HA 0.350 4.670 4.320 -0.000 0.000 0.251 101 K C -0.776 175.757 176.600 -0.111 0.000 0.933 101 K CA -0.771 55.582 56.287 0.110 0.000 0.798 101 K CB 2.605 35.105 32.500 0.000 0.000 1.238 101 K HN 0.556 nan 8.250 nan 0.000 0.428 102 E N 2.618 122.520 120.200 -0.498 0.000 2.354 102 E HA 0.070 4.420 4.350 -0.000 0.000 0.269 102 E C -0.756 175.605 176.600 -0.399 0.000 1.036 102 E CA -0.148 55.712 56.400 -0.900 0.000 0.876 102 E CB 0.669 29.756 29.700 -1.021 0.000 1.009 102 E HN 0.200 nan 8.360 nan 0.000 0.416 103 K N 3.113 123.351 120.400 -0.269 0.000 2.340 103 K HA 0.263 4.582 4.320 -0.000 0.000 0.244 103 K C -0.765 175.724 176.600 -0.186 0.000 0.973 103 K CA -0.890 55.208 56.287 -0.315 0.000 0.828 103 K CB 1.703 33.867 32.500 -0.560 0.000 1.226 103 K HN 0.380 nan 8.250 nan 0.000 0.437 104 K N 2.656 122.971 120.400 -0.141 0.000 2.310 104 K HA 0.102 4.422 4.320 -0.000 0.000 0.290 104 K C -0.770 175.799 176.600 -0.051 0.000 1.077 104 K CA 0.026 56.278 56.287 -0.059 0.000 0.922 104 K CB 0.375 32.860 32.500 -0.025 0.000 1.057 104 K HN 0.277 nan 8.250 nan 0.000 0.479 105 K N 4.674 125.038 120.400 -0.061 0.000 2.523 105 K HA 0.387 4.707 4.320 -0.000 0.000 0.257 105 K C -2.680 173.911 176.600 -0.016 0.000 0.932 105 K CA -1.872 54.368 56.287 -0.078 0.000 0.812 105 K CB 1.817 34.219 32.500 -0.163 0.000 1.326 105 K HN 0.571 nan 8.250 nan 0.000 0.433 106 P HA 0.152 nan 4.420 nan 0.000 0.275 106 P C 0.533 177.843 177.300 0.016 0.000 1.227 106 P CA 0.205 63.306 63.100 0.000 0.000 0.781 106 P CB 0.658 32.352 31.700 -0.009 0.000 0.906 107 G N 1.414 110.228 108.800 0.023 0.000 2.155 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 107 G C -0.100 174.822 174.900 0.038 0.000 0.983 107 G CA 0.707 45.823 45.100 0.026 0.000 0.676 107 G HN 0.932 nan 8.290 nan 0.000 0.528 108 E N -1.965 118.270 120.200 0.058 0.000 2.429 108 E HA 0.611 4.961 4.350 -0.000 0.000 0.280 108 E C -1.132 175.548 176.600 0.132 0.000 1.068 108 E CA -0.895 55.552 56.400 0.078 0.000 0.837 108 E CB 0.528 30.276 29.700 0.080 0.000 1.357 108 E HN 0.051 nan 8.360 nan 0.000 0.455 109 T N 1.407 116.064 114.554 0.172 0.000 2.767 109 T HA 0.512 4.862 4.350 -0.000 0.000 0.284 109 T C -1.539 173.415 174.700 0.424 0.000 0.973 109 T CA -0.380 61.907 62.100 0.313 0.000 0.996 109 T CB 0.239 69.363 68.868 0.428 0.000 0.927 109 T HN 0.361 nan 8.240 nan 0.000 0.456 110 F N 4.151 124.246 119.950 0.241 0.000 2.536 110 F HA 0.693 5.219 4.527 -0.001 0.000 0.322 110 F C -1.925 173.987 175.800 0.187 0.000 1.144 110 F CA -1.621 56.512 58.000 0.223 0.000 0.924 110 F CB 0.835 39.872 39.000 0.062 0.000 1.181 110 F HN 0.446 nan 8.300 nan 0.000 0.438 111 F N 6.508 126.591 119.950 0.223 0.000 2.563 111 F HA 0.707 5.234 4.527 -0.000 0.000 0.316 111 F C -0.348 175.455 175.800 0.005 0.000 1.076 111 F CA -0.726 57.401 58.000 0.211 0.000 0.921 111 F CB 2.324 41.509 39.000 0.308 0.000 1.209 111 F HN 0.472 nan 8.300 nan 0.000 0.462 112 M N 3.620 123.341 119.600 0.202 0.000 2.531 112 M HA 0.756 5.236 4.480 -0.000 0.000 0.286 112 M C -1.825 174.522 176.300 0.078 0.000 1.232 112 M CA -0.275 55.098 55.300 0.123 0.000 0.877 112 M CB 1.968 34.709 32.600 0.234 0.000 1.726 112 M HN 0.853 nan 8.290 nan 0.000 0.463 113 c N 0.425 119.053 118.600 0.047 0.000 3.239 113 c HA 1.003 5.573 4.570 -0.000 0.000 0.317 113 c C -0.599 173.503 174.090 0.020 0.000 1.310 113 c CA -0.512 55.824 56.329 0.012 0.000 1.371 113 c CB 1.197 43.678 42.510 -0.048 0.000 1.714 113 c HN 1.048 nan 8.230 nan 0.000 0.473 114 S N -0.028 115.680 115.700 0.013 0.000 2.667 114 S HA 0.978 5.448 4.470 -0.000 0.000 0.292 114 S C -0.434 174.162 174.600 -0.006 0.000 1.126 114 S CA -0.066 58.137 58.200 0.004 0.000 0.881 114 S CB 1.129 64.342 63.200 0.022 0.000 1.132 114 S HN 2.639 nan 8.310 nan 0.000 0.492 115 c N -0.241 118.351 118.600 -0.013 0.000 3.292 115 c HA 0.855 5.425 4.570 -0.000 0.000 0.338 115 c C 0.017 174.098 174.090 -0.015 0.000 1.323 115 c CA -0.150 56.171 56.329 -0.014 0.000 1.232 115 c CB 0.776 43.274 42.510 -0.020 0.000 1.517 115 c HN 1.360 nan 8.230 nan 0.000 0.470 116 S N -0.317 115.376 115.700 -0.011 0.000 2.751 116 S HA 0.533 5.003 4.470 -0.000 0.000 0.247 116 S C -0.045 174.550 174.600 -0.008 0.000 1.103 116 S CA 0.307 58.501 58.200 -0.010 0.000 1.090 116 S CB -0.527 62.669 63.200 -0.007 0.000 0.928 116 S HN 1.796 nan 8.310 nan 0.000 0.502 117 S N 0.189 115.884 115.700 -0.009 0.000 2.648 117 S HA 0.602 5.072 4.470 -0.000 0.000 0.305 117 S C -0.956 173.641 174.600 -0.005 0.000 1.094 117 S CA -0.734 57.462 58.200 -0.006 0.000 0.983 117 S CB 0.763 63.960 63.200 -0.006 0.000 1.101 117 S HN 0.123 nan 8.310 nan 0.000 0.514 118 D N 1.699 122.097 120.400 -0.002 0.000 2.487 118 D HA 0.106 4.746 4.640 -0.000 0.000 0.243 118 D C 0.396 176.697 176.300 0.002 0.000 1.154 118 D CA 1.037 55.038 54.000 0.002 0.000 0.876 118 D CB -0.091 40.712 40.800 0.004 0.000 1.161 118 D HN 0.770 nan 8.370 nan 0.000 0.478 119 E N 0.101 120.303 120.200 0.005 0.000 2.722 119 E HA -0.301 4.049 4.350 -0.000 0.000 0.265 119 E C 1.226 177.825 176.600 -0.002 0.000 1.081 119 E CA 0.510 56.914 56.400 0.006 0.000 0.781 119 E CB -1.853 27.854 29.700 0.011 0.000 1.372 119 E HN 0.740 nan 8.360 nan 0.000 0.423 120 c N -0.063 118.532 118.600 -0.009 0.000 2.432 120 c HA -0.056 4.514 4.570 -0.000 0.000 0.282 120 c C 1.966 176.043 174.090 -0.021 0.000 1.388 120 c CA 0.579 56.899 56.329 -0.015 0.000 1.777 120 c CB -0.814 41.686 42.510 -0.017 0.000 1.882 120 c HN 0.574 nan 8.230 nan 0.000 0.520 121 N N 1.179 119.866 118.700 -0.021 0.000 2.515 121 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 121 N C 0.787 176.293 175.510 -0.007 0.000 1.182 121 N CA 1.190 54.227 53.050 -0.022 0.000 0.879 121 N CB -0.868 37.601 38.487 -0.030 0.000 0.984 121 N HN 0.606 nan 8.380 nan 0.000 0.453 122 D N 0.045 120.445 120.400 -0.001 0.000 2.323 122 D HA -0.036 4.604 4.640 -0.000 0.000 0.209 122 D C -0.602 175.701 176.300 0.004 0.000 0.973 122 D CA 0.356 54.362 54.000 0.010 0.000 0.874 122 D CB -0.006 40.802 40.800 0.013 0.000 0.930 122 D HN 0.193 nan 8.370 nan 0.000 0.521 123 N N 0.301 118.993 118.700 -0.014 0.000 2.540 123 N HA 0.208 4.948 4.740 -0.000 0.000 0.275 123 N C -1.138 174.337 175.510 -0.058 0.000 1.053 123 N CA -0.662 52.373 53.050 -0.024 0.000 0.876 123 N CB 0.658 39.130 38.487 -0.025 0.000 1.284 123 N HN 0.096 nan 8.380 nan 0.000 0.518 124 I N 0.779 121.300 120.570 -0.082 0.000 2.359 124 I HA 0.598 4.768 4.170 -0.000 0.000 0.294 124 I C -0.724 175.229 176.117 -0.273 0.000 0.987 124 I CA -0.775 60.401 61.300 -0.206 0.000 1.225 124 I CB 1.218 39.064 38.000 -0.256 0.000 1.366 124 I HN 0.141 nan 8.210 nan 0.000 0.466 125 I N 6.288 126.668 120.570 -0.317 0.000 2.362 125 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 125 I C -0.642 175.278 176.117 -0.328 0.000 0.994 125 I CA -0.458 60.724 61.300 -0.198 0.000 1.158 125 I CB 0.983 38.949 38.000 -0.058 0.000 1.315 125 I HN 0.600 nan 8.210 nan 0.000 0.451 126 F N 4.883 124.770 119.950 -0.106 0.000 2.759 126 F HA 0.300 4.827 4.527 -0.000 0.000 0.322 126 F C 0.488 176.251 175.800 -0.062 0.000 1.199 126 F CA -0.066 57.834 58.000 -0.166 0.000 1.272 126 F CB -0.009 38.770 39.000 -0.368 0.000 1.467 126 F HN 0.517 nan 8.300 nan 0.000 0.561 127 S N -2.072 113.681 115.700 0.089 0.000 2.683 127 S HA 0.213 4.683 4.470 -0.000 0.000 0.278 127 S C -0.225 174.376 174.600 0.002 0.000 1.059 127 S CA -1.153 57.074 58.200 0.044 0.000 0.847 127 S CB 1.147 64.358 63.200 0.017 0.000 1.078 127 S HN 0.321 nan 8.310 nan 0.000 0.456 128 E N 0.079 120.246 120.200 -0.055 0.000 2.498 128 E HA 0.099 4.449 4.350 -0.000 0.000 0.203 128 E C 0.573 177.089 176.600 -0.139 0.000 1.013 128 E CA 0.036 56.400 56.400 -0.059 0.000 0.927 128 E CB 0.095 29.772 29.700 -0.039 0.000 1.012 128 E HN 0.730 nan 8.360 nan 0.000 0.482 129 E N 0.120 120.134 120.200 -0.310 0.000 2.265 129 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 129 E C -0.098 176.193 176.600 -0.516 0.000 0.996 129 E CA 1.012 57.120 56.400 -0.487 0.000 0.832 129 E CB 0.010 29.268 29.700 -0.738 0.000 0.756 129 E HN 0.227 nan 8.360 nan 0.000 0.491 130 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 130 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 130 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 130 Y CB 0.000 38.454 38.460 -0.011 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758