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 2x4i_1_B DATA FIRST_RESID 2 DATA SEQUENCE NKVYLANAFS INMLTKFPTK VVIDKIDRLE FcENIDNEDI INSIGHDSTI DATA SEQUENCE QLINSLcGTT FQKNRVEIKL EKEDKLYVVQ ISXXXXXXXX XTLEEILKLY DATA SEQUENCE ESGKVQFFEI IV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.500 175.510 -0.016 0.000 1.280 2 N CA 0.000 53.052 53.050 0.004 0.000 0.885 2 N CB 0.000 38.493 38.487 0.010 0.000 1.341 3 K N 0.511 120.894 120.400 -0.029 0.000 2.098 3 K HA 0.644 4.966 4.320 0.003 0.000 0.257 3 K C -0.439 176.078 176.600 -0.138 0.000 0.999 3 K CA -0.796 55.408 56.287 -0.137 0.000 0.924 3 K CB 1.524 33.861 32.500 -0.272 0.000 1.028 3 K HN 0.357 nan 8.250 nan 0.000 0.466 4 V N 2.373 122.159 119.914 -0.214 0.000 2.555 4 V HA 0.375 4.497 4.120 0.003 0.000 0.302 4 V C -1.096 174.861 176.094 -0.229 0.000 1.038 4 V CA -0.842 61.407 62.300 -0.085 0.000 0.887 4 V CB 0.768 32.620 31.823 0.048 0.000 0.991 4 V HN 0.590 nan 8.190 nan 0.000 0.434 5 Y N 3.575 123.929 120.300 0.090 0.000 2.598 5 Y HA 0.792 5.343 4.550 0.002 0.000 0.340 5 Y C -0.383 175.588 175.900 0.118 0.000 1.038 5 Y CA -1.025 57.125 58.100 0.083 0.000 1.100 5 Y CB 2.099 40.598 38.460 0.064 0.000 1.281 5 Y HN 0.533 nan 8.280 nan 0.000 0.488 6 L N 1.806 123.180 121.223 0.251 0.000 2.410 6 L HA 0.967 5.309 4.340 0.003 0.000 0.270 6 L C -1.106 175.857 176.870 0.155 0.000 0.983 6 L CA -0.361 54.583 54.840 0.174 0.000 0.822 6 L CB 1.311 43.346 42.059 -0.039 0.000 1.285 6 L HN 0.731 nan 8.230 nan 0.000 0.409 7 A N 3.325 126.255 122.820 0.184 0.000 2.588 7 A HA 0.599 4.921 4.320 0.003 0.000 0.290 7 A C -0.463 177.213 177.584 0.153 0.000 1.136 7 A CA -0.092 52.031 52.037 0.143 0.000 0.681 7 A CB 1.189 20.264 19.000 0.124 0.000 1.282 7 A HN 0.802 nan 8.150 nan 0.000 0.421 8 N N -0.313 118.457 118.700 0.117 0.000 2.230 8 N HA 0.503 5.245 4.740 0.003 0.000 0.202 8 N C -0.207 175.348 175.510 0.075 0.000 1.119 8 N CA 0.713 53.819 53.050 0.094 0.000 0.851 8 N CB 0.834 39.364 38.487 0.072 0.000 0.990 8 N HN 1.410 nan 8.380 nan 0.000 0.497 9 A N -0.461 122.413 122.820 0.091 0.000 2.599 9 A HA 0.557 4.879 4.320 0.003 0.000 0.294 9 A C -2.213 175.450 177.584 0.132 0.000 1.055 9 A CA -0.896 51.186 52.037 0.075 0.000 0.683 9 A CB 0.534 19.549 19.000 0.026 0.000 1.278 9 A HN 0.158 nan 8.150 nan 0.000 0.412 10 F N 1.564 121.490 119.950 -0.039 0.000 2.469 10 F HA 0.806 5.335 4.527 0.004 0.000 0.332 10 F C 0.080 175.855 175.800 -0.042 0.000 1.103 10 F CA -0.275 57.699 58.000 -0.043 0.000 0.979 10 F CB 1.960 40.924 39.000 -0.060 0.000 1.137 10 F HN 0.789 nan 8.300 nan 0.000 0.463 11 S N 5.832 121.027 115.700 -0.842 0.000 2.540 11 S HA 0.464 4.936 4.470 0.003 0.000 0.275 11 S C 0.947 175.068 174.600 -0.799 0.000 1.123 11 S CA -0.770 57.025 58.200 -0.676 0.000 0.907 11 S CB 0.995 64.016 63.200 -0.297 0.000 1.081 11 S HN 0.733 nan 8.310 nan 0.000 0.476 12 I N 3.039 123.299 120.570 -0.516 0.000 2.194 12 I HA -0.256 3.916 4.170 0.003 0.000 0.246 12 I C 2.261 178.332 176.117 -0.078 0.000 1.093 12 I CA 1.709 62.863 61.300 -0.243 0.000 1.355 12 I CB -0.495 37.441 38.000 -0.107 0.000 1.046 12 I HN 0.832 nan 8.210 nan 0.000 0.413 13 N N 1.442 120.083 118.700 -0.099 0.000 2.519 13 N HA -0.198 4.544 4.740 0.003 0.000 0.186 13 N C 1.489 176.978 175.510 -0.035 0.000 1.062 13 N CA 1.329 54.364 53.050 -0.024 0.000 0.910 13 N CB -0.681 37.779 38.487 -0.045 0.000 0.958 13 N HN 0.418 nan 8.380 nan 0.000 0.445 14 M N -0.196 119.343 119.600 -0.102 0.000 2.460 14 M HA 0.072 4.554 4.480 0.003 0.000 0.263 14 M C 0.173 176.446 176.300 -0.046 0.000 1.071 14 M CA 0.647 55.897 55.300 -0.084 0.000 1.096 14 M CB -0.038 32.513 32.600 -0.082 0.000 1.408 14 M HN 0.050 nan 8.290 nan 0.000 0.463 15 L N 0.081 121.291 121.223 -0.022 0.000 2.312 15 L HA 0.175 4.517 4.340 0.003 0.000 0.281 15 L C 1.560 178.278 176.870 -0.253 0.000 1.070 15 L CA -0.543 54.212 54.840 -0.142 0.000 0.805 15 L CB 1.230 43.164 42.059 -0.208 0.000 1.174 15 L HN 0.231 nan 8.230 nan 0.000 0.434 16 T N -0.757 113.616 114.554 -0.302 0.000 2.904 16 T HA 0.112 4.464 4.350 0.003 0.000 0.243 16 T C 0.844 175.306 174.700 -0.397 0.000 1.024 16 T CA 0.105 62.070 62.100 -0.225 0.000 1.158 16 T CB 0.220 69.020 68.868 -0.113 0.000 0.867 16 T HN 0.275 nan 8.240 nan 0.000 0.429 17 K N 1.318 121.443 120.400 -0.460 0.000 2.144 17 K HA 0.568 4.890 4.320 0.003 0.000 0.270 17 K C -1.327 174.840 176.600 -0.722 0.000 1.005 17 K CA -0.318 55.746 56.287 -0.371 0.000 0.932 17 K CB 0.985 33.376 32.500 -0.182 0.000 1.021 17 K HN 0.358 nan 8.250 nan 0.000 0.462 18 F N 1.428 121.384 119.950 0.009 0.000 2.588 18 F HA 0.312 4.840 4.527 0.002 0.000 0.310 18 F C -1.538 174.267 175.800 0.008 0.000 1.082 18 F CA -1.904 56.101 58.000 0.010 0.000 0.929 18 F CB 0.937 39.940 39.000 0.005 0.000 1.254 18 F HN 0.424 nan 8.300 nan 0.000 0.455 19 P HA 0.454 nan 4.420 nan 0.000 0.274 19 P C -0.979 176.376 177.300 0.092 0.000 1.231 19 P CA -0.288 62.926 63.100 0.190 0.000 0.790 19 P CB 1.236 33.006 31.700 0.116 0.000 0.951 20 T N 0.500 115.113 114.554 0.099 0.000 2.906 20 T HA 0.429 4.781 4.350 0.003 0.000 0.295 20 T C -0.598 174.132 174.700 0.051 0.000 1.061 20 T CA -0.707 61.408 62.100 0.025 0.000 1.000 20 T CB 2.150 70.996 68.868 -0.037 0.000 1.103 20 T HN 0.464 nan 8.240 nan 0.000 0.486 21 K N 1.666 122.078 120.400 0.020 0.000 2.182 21 K HA 0.725 5.047 4.320 0.003 0.000 0.262 21 K C -1.548 175.047 176.600 -0.008 0.000 0.957 21 K CA -0.620 55.676 56.287 0.015 0.000 0.842 21 K CB 1.047 33.551 32.500 0.007 0.000 1.099 21 K HN 0.341 nan 8.250 nan 0.000 0.438 22 V N 4.386 124.288 119.914 -0.020 0.000 2.483 22 V HA 0.300 4.422 4.120 0.003 0.000 0.297 22 V C -0.782 175.257 176.094 -0.092 0.000 1.027 22 V CA -1.004 61.244 62.300 -0.086 0.000 0.855 22 V CB 1.743 33.484 31.823 -0.135 0.000 0.995 22 V HN 0.552 nan 8.190 nan 0.000 0.424 23 V N 6.341 126.196 119.914 -0.099 0.000 2.370 23 V HA 0.534 4.656 4.120 0.003 0.000 0.279 23 V C -0.170 175.865 176.094 -0.097 0.000 1.029 23 V CA -0.322 61.935 62.300 -0.072 0.000 0.870 23 V CB 1.366 33.163 31.823 -0.043 0.000 0.984 23 V HN 0.690 nan 8.190 nan 0.000 0.451 24 I N 3.940 124.468 120.570 -0.070 0.000 2.418 24 I HA 0.536 4.708 4.170 0.003 0.000 0.287 24 I C -0.889 175.262 176.117 0.057 0.000 1.008 24 I CA -0.294 60.977 61.300 -0.048 0.000 1.104 24 I CB 1.935 39.874 38.000 -0.102 0.000 1.264 24 I HN 0.488 nan 8.210 nan 0.000 0.438 25 D N 5.322 125.796 120.400 0.124 0.000 2.619 25 D HA 0.273 4.914 4.640 0.003 0.000 0.241 25 D C -0.850 175.604 176.300 0.258 0.000 1.087 25 D CA -0.663 53.434 54.000 0.161 0.000 0.851 25 D CB 2.371 43.229 40.800 0.097 0.000 1.474 25 D HN 0.371 nan 8.370 nan 0.000 0.478 26 K N 3.559 124.071 120.400 0.187 0.000 2.258 26 K HA 0.469 4.790 4.320 0.003 0.000 0.284 26 K C -0.185 176.376 176.600 -0.064 0.000 1.051 26 K CA -0.520 55.714 56.287 -0.087 0.000 0.923 26 K CB 0.472 32.915 32.500 -0.094 0.000 1.046 26 K HN 0.549 nan 8.250 nan 0.000 0.474 27 I N 0.332 120.848 120.570 -0.089 0.000 2.846 27 I HA 0.485 4.657 4.170 0.003 0.000 0.307 27 I C -0.705 175.441 176.117 0.050 0.000 1.053 27 I CA -1.204 60.115 61.300 0.032 0.000 1.050 27 I CB 1.892 39.971 38.000 0.131 0.000 1.239 27 I HN 0.627 nan 8.210 nan 0.000 0.439 28 D N 2.530 122.963 120.400 0.054 0.000 2.423 28 D HA 0.204 4.846 4.640 0.003 0.000 0.255 28 D C 1.033 177.329 176.300 -0.006 0.000 1.174 28 D CA -0.665 53.374 54.000 0.065 0.000 1.008 28 D CB 0.917 41.743 40.800 0.042 0.000 1.101 28 D HN 0.713 nan 8.370 nan 0.000 0.516 29 R N -0.194 120.279 120.500 -0.044 0.000 2.096 29 R HA -0.088 4.254 4.340 0.003 0.000 0.235 29 R C 1.843 178.064 176.300 -0.131 0.000 1.127 29 R CA 0.951 56.900 56.100 -0.252 0.000 0.968 29 R CB -0.401 29.855 30.300 -0.073 0.000 0.861 29 R HN 0.612 nan 8.270 nan 0.000 0.440 30 L N 0.555 121.747 121.223 -0.052 0.000 2.017 30 L HA -0.152 4.189 4.340 0.003 0.000 0.208 30 L C 2.666 179.505 176.870 -0.051 0.000 1.073 30 L CA 1.788 56.602 54.840 -0.042 0.000 0.745 30 L CB -0.445 41.602 42.059 -0.019 0.000 0.894 30 L HN 0.377 nan 8.230 nan 0.000 0.432 31 E N -0.290 119.895 120.200 -0.026 0.000 2.072 31 E HA -0.260 4.092 4.350 0.003 0.000 0.191 31 E C 2.095 178.659 176.600 -0.061 0.000 0.985 31 E CA 1.115 57.504 56.400 -0.018 0.000 0.801 31 E CB -0.066 29.655 29.700 0.036 0.000 0.750 31 E HN 0.325 nan 8.360 nan 0.000 0.452 32 F N 1.064 120.874 119.950 -0.233 0.000 2.026 32 F HA -0.295 4.233 4.527 0.002 0.000 0.296 32 F C 2.317 177.915 175.800 -0.337 0.000 1.133 32 F CA 1.812 59.615 58.000 -0.329 0.000 1.188 32 F CB -0.771 37.908 39.000 -0.536 0.000 0.968 32 F HN 0.149 nan 8.300 nan 0.000 0.476 33 c N 0.452 118.876 118.600 -0.293 0.000 2.413 33 c HA -0.204 4.368 4.570 0.003 0.000 0.276 33 c C 2.724 176.640 174.090 -0.289 0.000 1.248 33 c CA 1.358 57.497 56.329 -0.316 0.000 1.742 33 c CB -1.379 41.049 42.510 -0.138 0.000 2.017 33 c HN 0.625 nan 8.230 nan 0.000 0.481 34 E N 0.910 120.981 120.200 -0.215 0.000 2.097 34 E HA -0.258 4.094 4.350 0.003 0.000 0.196 34 E C 1.628 178.086 176.600 -0.237 0.000 1.000 34 E CA 1.702 57.996 56.400 -0.177 0.000 0.804 34 E CB -0.192 29.436 29.700 -0.120 0.000 0.740 34 E HN 0.723 nan 8.360 nan 0.000 0.454 35 N N -0.191 118.280 118.700 -0.382 0.000 2.250 35 N HA -0.050 4.692 4.740 0.003 0.000 0.181 35 N C 1.967 177.178 175.510 -0.497 0.000 1.017 35 N CA 1.207 53.956 53.050 -0.501 0.000 0.866 35 N CB -0.007 37.888 38.487 -0.987 0.000 0.985 35 N HN 0.335 nan 8.380 nan 0.000 0.429 36 I N -2.476 117.749 120.570 -0.575 0.000 3.226 36 I HA 0.126 4.298 4.170 0.003 0.000 0.277 36 I C 0.221 176.291 176.117 -0.079 0.000 1.243 36 I CA 0.510 61.595 61.300 -0.357 0.000 1.459 36 I CB 0.066 37.740 38.000 -0.542 0.000 1.093 36 I HN -0.153 nan 8.210 nan 0.000 0.453 37 D N 3.025 123.339 120.400 -0.142 0.000 2.671 37 D HA 0.159 4.801 4.640 0.003 0.000 0.228 37 D C -0.778 175.469 176.300 -0.088 0.000 1.102 37 D CA 0.201 54.141 54.000 -0.100 0.000 1.044 37 D CB -0.358 40.371 40.800 -0.118 0.000 1.113 37 D HN 0.312 nan 8.370 nan 0.000 0.480 38 N N 0.236 118.905 118.700 -0.052 0.000 2.357 38 N HA 0.168 4.910 4.740 0.003 0.000 0.284 38 N C 0.688 176.180 175.510 -0.030 0.000 1.236 38 N CA -0.553 52.470 53.050 -0.044 0.000 0.774 38 N CB 1.529 39.995 38.487 -0.036 0.000 1.534 38 N HN 0.075 nan 8.380 nan 0.000 0.478 39 E N -0.287 119.892 120.200 -0.036 0.000 2.274 39 E HA -0.052 4.300 4.350 0.003 0.000 0.194 39 E C -0.363 176.228 176.600 -0.015 0.000 0.996 39 E CA 0.923 57.303 56.400 -0.033 0.000 0.840 39 E CB 0.292 29.972 29.700 -0.034 0.000 0.772 39 E HN 0.475 nan 8.360 nan 0.000 0.491 40 D N 0.251 120.644 120.400 -0.011 0.000 2.433 40 D HA 0.108 4.750 4.640 0.003 0.000 0.211 40 D C 0.544 176.829 176.300 -0.025 0.000 1.114 40 D CA -0.117 53.871 54.000 -0.020 0.000 0.837 40 D CB 0.924 41.705 40.800 -0.032 0.000 0.984 40 D HN 0.120 nan 8.370 nan 0.000 0.505 41 I N 1.861 122.443 120.570 0.018 0.000 2.634 41 I HA 0.069 4.241 4.170 0.003 0.000 0.284 41 I C -0.329 175.811 176.117 0.039 0.000 1.124 41 I CA -0.051 61.263 61.300 0.025 0.000 1.417 41 I CB 0.711 38.761 38.000 0.083 0.000 1.396 41 I HN -0.266 nan 8.210 nan 0.000 0.571 42 I N 6.981 127.528 120.570 -0.039 0.000 2.354 42 I HA 0.222 4.394 4.170 0.003 0.000 0.292 42 I C -0.329 175.851 176.117 0.104 0.000 0.989 42 I CA -0.591 60.718 61.300 0.016 0.000 1.188 42 I CB 1.436 39.379 38.000 -0.094 0.000 1.342 42 I HN 0.539 nan 8.210 nan 0.000 0.457 43 N N 3.734 122.495 118.700 0.101 0.000 2.419 43 N HA 0.242 4.984 4.740 0.003 0.000 0.277 43 N C 0.120 175.682 175.510 0.086 0.000 1.006 43 N CA -0.448 52.625 53.050 0.039 0.000 0.923 43 N CB 1.336 39.831 38.487 0.013 0.000 1.140 43 N HN 0.573 nan 8.380 nan 0.000 0.488 44 S N 2.595 118.344 115.700 0.082 0.000 2.730 44 S HA 0.338 4.809 4.470 0.003 0.000 0.244 44 S C 0.423 175.063 174.600 0.067 0.000 1.022 44 S CA -0.543 57.705 58.200 0.080 0.000 1.014 44 S CB -0.454 62.796 63.200 0.083 0.000 0.963 44 S HN 0.508 nan 8.310 nan 0.000 0.540 45 I N 2.306 122.912 120.570 0.060 0.000 2.396 45 I HA 0.376 4.548 4.170 0.003 0.000 0.289 45 I C 1.322 177.483 176.117 0.073 0.000 1.056 45 I CA -0.331 61.020 61.300 0.085 0.000 1.365 45 I CB 1.148 39.197 38.000 0.081 0.000 1.407 45 I HN 0.376 nan 8.210 nan 0.000 0.509 46 G N 5.057 113.891 108.800 0.057 0.000 3.044 46 G HA2 0.056 4.017 3.960 0.003 0.000 0.223 46 G HA3 0.056 4.017 3.960 0.003 0.000 0.223 46 G C 0.583 175.426 174.900 -0.094 0.000 1.123 46 G CA -0.162 44.917 45.100 -0.034 0.000 0.765 46 G HN 0.585 nan 8.290 nan 0.000 0.546 47 H N 1.286 120.377 119.070 0.035 0.000 2.723 47 H HA 0.085 4.642 4.556 0.003 0.000 0.294 47 H C 0.467 175.820 175.328 0.041 0.000 1.079 47 H CA -0.321 55.748 56.048 0.034 0.000 1.411 47 H CB 1.813 31.594 29.762 0.031 0.000 1.439 47 H HN 0.095 nan 8.280 nan 0.000 0.474 48 D N 2.611 123.082 120.400 0.119 0.000 2.104 48 D HA -0.145 4.497 4.640 0.003 0.000 0.194 48 D C 1.560 177.921 176.300 0.101 0.000 0.994 48 D CA 1.149 55.205 54.000 0.093 0.000 0.830 48 D CB 0.428 41.267 40.800 0.065 0.000 0.959 48 D HN 0.437 nan 8.370 nan 0.000 0.452 49 S N -0.487 115.277 115.700 0.107 0.000 2.365 49 S HA -0.163 4.309 4.470 0.003 0.000 0.225 49 S C 2.058 176.706 174.600 0.080 0.000 1.039 49 S CA 1.778 60.028 58.200 0.083 0.000 1.033 49 S CB -0.493 62.750 63.200 0.072 0.000 0.887 49 S HN 0.377 nan 8.310 nan 0.000 0.447 50 T N 2.512 117.124 114.554 0.097 0.000 2.777 50 T HA 0.018 4.370 4.350 0.003 0.000 0.266 50 T C 1.729 176.493 174.700 0.106 0.000 1.040 50 T CA 0.803 62.955 62.100 0.086 0.000 1.141 50 T CB -0.256 68.665 68.868 0.088 0.000 0.868 50 T HN 0.192 nan 8.240 nan 0.000 0.444 51 I N 1.766 122.407 120.570 0.119 0.000 2.163 51 I HA -0.167 4.005 4.170 0.003 0.000 0.243 51 I C 2.521 178.718 176.117 0.133 0.000 1.085 51 I CA 1.553 62.934 61.300 0.136 0.000 1.347 51 I CB -1.252 36.831 38.000 0.138 0.000 1.044 51 I HN 0.375 nan 8.210 nan 0.000 0.408 52 Q N -0.114 119.746 119.800 0.100 0.000 2.170 52 Q HA -0.216 4.126 4.340 0.003 0.000 0.203 52 Q C 2.239 178.278 176.000 0.065 0.000 0.976 52 Q CA 1.197 57.047 55.803 0.078 0.000 0.858 52 Q CB -0.235 28.539 28.738 0.060 0.000 0.907 52 Q HN 0.355 nan 8.270 nan 0.000 0.433 53 L N 0.556 121.815 121.223 0.059 0.000 2.017 53 L HA -0.153 4.188 4.340 0.003 0.000 0.208 53 L C 1.950 178.848 176.870 0.047 0.000 1.073 53 L CA 1.626 56.481 54.840 0.026 0.000 0.745 53 L CB -0.244 41.822 42.059 0.010 0.000 0.894 53 L HN 0.191 nan 8.230 nan 0.000 0.432 54 I N -0.222 120.421 120.570 0.121 0.000 2.226 54 I HA -0.283 3.889 4.170 0.003 0.000 0.245 54 I C 2.057 178.279 176.117 0.175 0.000 1.100 54 I CA 1.078 62.498 61.300 0.201 0.000 1.374 54 I CB -0.611 37.552 38.000 0.272 0.000 1.057 54 I HN 0.368 nan 8.210 nan 0.000 0.413 55 N N 0.696 119.496 118.700 0.167 0.000 2.069 55 N HA -0.150 4.592 4.740 0.003 0.000 0.191 55 N C 2.034 177.576 175.510 0.053 0.000 1.031 55 N CA 1.548 54.667 53.050 0.115 0.000 0.852 55 N CB -0.468 38.078 38.487 0.098 0.000 1.018 55 N HN 0.171 nan 8.380 nan 0.000 0.423 56 S N 0.537 116.261 115.700 0.039 0.000 2.382 56 S HA -0.042 4.429 4.470 0.003 0.000 0.228 56 S C 1.838 176.434 174.600 -0.006 0.000 1.027 56 S CA 0.507 58.714 58.200 0.011 0.000 0.991 56 S CB -0.201 63.001 63.200 0.004 0.000 0.823 56 S HN 0.180 nan 8.310 nan 0.000 0.469 57 L N 0.344 121.558 121.223 -0.015 0.000 2.131 57 L HA 0.083 4.425 4.340 0.003 0.000 0.206 57 L C 1.753 178.613 176.870 -0.016 0.000 1.087 57 L CA 1.552 56.365 54.840 -0.045 0.000 0.767 57 L CB -0.308 41.696 42.059 -0.092 0.000 0.917 57 L HN 0.341 nan 8.230 nan 0.000 0.441 58 c N -0.825 117.782 118.600 0.012 0.000 3.019 58 c HA 0.554 5.126 4.570 0.003 0.000 0.295 58 c C 1.484 175.563 174.090 -0.019 0.000 1.256 58 c CA -0.093 56.233 56.329 -0.006 0.000 1.706 58 c CB -0.748 41.767 42.510 0.008 0.000 2.153 58 c HN 0.731 nan 8.230 nan 0.000 0.618 59 G N 2.589 111.383 108.800 -0.009 0.000 2.212 59 G HA2 -0.185 3.777 3.960 0.003 0.000 0.255 59 G HA3 -0.185 3.777 3.960 0.003 0.000 0.255 59 G C 0.045 174.910 174.900 -0.057 0.000 1.062 59 G CA 0.644 45.727 45.100 -0.028 0.000 0.815 59 G HN 0.643 nan 8.290 nan 0.000 0.497 60 T N -3.333 111.187 114.554 -0.057 0.000 2.889 60 T HA 0.783 5.135 4.350 0.003 0.000 0.278 60 T C 0.653 175.246 174.700 -0.178 0.000 0.995 60 T CA 0.370 62.368 62.100 -0.171 0.000 0.966 60 T CB 2.076 70.815 68.868 -0.215 0.000 1.237 60 T HN 1.196 nan 8.240 nan 0.000 0.591 61 T N -0.841 113.501 114.554 -0.353 0.000 3.741 61 T HA 0.440 4.792 4.350 0.003 0.000 0.242 61 T C -0.678 173.876 174.700 -0.243 0.000 1.042 61 T CA -0.683 61.286 62.100 -0.218 0.000 1.278 61 T CB -1.138 67.629 68.868 -0.167 0.000 0.994 61 T HN 0.405 nan 8.240 nan 0.000 0.594 62 F N 2.298 122.252 119.950 0.006 0.000 2.450 62 F HA 0.450 4.979 4.527 0.003 0.000 0.339 62 F C 1.102 176.916 175.800 0.025 0.000 1.146 62 F CA -0.344 57.666 58.000 0.018 0.000 1.267 62 F CB 0.714 39.734 39.000 0.032 0.000 1.178 62 F HN 0.272 nan 8.300 nan 0.000 0.585 63 Q N 1.445 121.386 119.800 0.235 0.000 2.345 63 Q HA 0.303 4.645 4.340 0.003 0.000 0.268 63 Q C -0.768 175.310 176.000 0.130 0.000 1.054 63 Q CA -1.399 54.487 55.803 0.139 0.000 0.835 63 Q CB 2.239 31.030 28.738 0.089 0.000 1.339 63 Q HN 0.519 nan 8.270 nan 0.000 0.447 64 K N 1.408 121.864 120.400 0.092 0.000 2.430 64 K HA 0.037 4.359 4.320 0.003 0.000 0.280 64 K C -0.600 176.033 176.600 0.055 0.000 1.063 64 K CA 0.364 56.692 56.287 0.069 0.000 1.071 64 K CB 0.245 32.772 32.500 0.044 0.000 0.899 64 K HN 0.567 nan 8.250 nan 0.000 0.473 65 N N 3.776 122.509 118.700 0.055 0.000 2.571 65 N HA 0.094 4.836 4.740 0.003 0.000 0.286 65 N C -1.254 174.280 175.510 0.042 0.000 1.138 65 N CA -0.624 52.456 53.050 0.050 0.000 0.859 65 N CB 1.152 39.682 38.487 0.073 0.000 1.414 65 N HN 0.534 nan 8.380 nan 0.000 0.529 66 R N 2.060 122.573 120.500 0.022 0.000 2.347 66 R HA 0.414 4.756 4.340 0.003 0.000 0.304 66 R C -0.577 175.740 176.300 0.029 0.000 1.072 66 R CA -0.230 55.881 56.100 0.017 0.000 0.980 66 R CB 1.155 31.451 30.300 -0.006 0.000 0.986 66 R HN 0.219 nan 8.270 nan 0.000 0.448 67 V N 1.924 121.860 119.914 0.036 0.000 3.049 67 V HA 0.246 4.368 4.120 0.003 0.000 0.309 67 V C -0.534 175.570 176.094 0.017 0.000 1.148 67 V CA -0.986 61.337 62.300 0.039 0.000 0.990 67 V CB 2.299 34.167 31.823 0.075 0.000 1.039 67 V HN 0.692 nan 8.190 nan 0.000 0.430 68 E N 3.147 123.350 120.200 0.005 0.000 2.055 68 E HA 0.493 4.844 4.350 0.003 0.000 0.274 68 E C -0.662 175.906 176.600 -0.054 0.000 0.949 68 E CA -0.425 55.961 56.400 -0.023 0.000 0.775 68 E CB 0.983 30.674 29.700 -0.015 0.000 1.097 68 E HN 0.684 nan 8.360 nan 0.000 0.404 69 I N 1.062 121.556 120.570 -0.126 0.000 2.428 69 I HA 0.502 4.673 4.170 0.003 0.000 0.296 69 I C -0.552 175.417 176.117 -0.246 0.000 0.985 69 I CA -0.832 60.296 61.300 -0.287 0.000 1.260 69 I CB 1.219 38.842 38.000 -0.628 0.000 1.389 69 I HN 0.087 nan 8.210 nan 0.000 0.484 70 K N 7.415 127.674 120.400 -0.234 0.000 2.483 70 K HA 0.529 4.851 4.320 0.003 0.000 0.256 70 K C -0.970 175.559 176.600 -0.118 0.000 0.961 70 K CA -0.514 55.694 56.287 -0.132 0.000 0.873 70 K CB 2.178 34.647 32.500 -0.053 0.000 1.107 70 K HN 0.688 nan 8.250 nan 0.000 0.432 71 L N 2.971 124.134 121.223 -0.100 0.000 2.290 71 L HA 0.304 4.646 4.340 0.003 0.000 0.284 71 L C 0.777 177.640 176.870 -0.012 0.000 1.078 71 L CA -0.252 54.576 54.840 -0.021 0.000 0.815 71 L CB 0.706 42.770 42.059 0.008 0.000 1.162 71 L HN 0.429 nan 8.230 nan 0.000 0.435 72 E N 2.185 122.401 120.200 0.026 0.000 2.284 72 E HA 0.334 4.686 4.350 0.003 0.000 0.255 72 E C -0.651 175.949 176.600 0.000 0.000 1.052 72 E CA -1.101 55.299 56.400 -0.001 0.000 0.904 72 E CB 1.179 30.889 29.700 0.017 0.000 1.217 72 E HN 0.343 nan 8.360 nan 0.000 0.438 73 K N 1.029 121.421 120.400 -0.013 0.000 2.489 73 K HA -0.128 4.194 4.320 0.003 0.000 0.278 73 K C -0.217 176.383 176.600 0.001 0.000 1.000 73 K CA 1.030 57.309 56.287 -0.013 0.000 1.012 73 K CB 0.104 32.595 32.500 -0.015 0.000 0.903 73 K HN 0.554 nan 8.250 nan 0.000 0.485 74 E N 0.164 120.362 120.200 -0.003 0.000 4.174 74 E HA -0.230 4.122 4.350 0.003 0.000 0.374 74 E C -0.624 175.982 176.600 0.011 0.000 0.582 74 E CA 1.111 57.511 56.400 0.001 0.000 1.359 74 E CB -0.725 28.977 29.700 0.004 0.000 1.820 74 E HN 0.704 nan 8.360 nan 0.000 0.388 75 D N 1.411 121.831 120.400 0.033 0.000 2.419 75 D HA 0.166 4.808 4.640 0.003 0.000 0.236 75 D C 0.184 176.509 176.300 0.040 0.000 1.165 75 D CA 0.840 54.883 54.000 0.073 0.000 0.882 75 D CB 0.537 41.436 40.800 0.165 0.000 1.201 75 D HN 0.052 nan 8.370 nan 0.000 0.443 76 K N 0.631 121.059 120.400 0.048 0.000 2.316 76 K HA 0.582 4.904 4.320 0.003 0.000 0.251 76 K C -1.069 175.519 176.600 -0.020 0.000 0.934 76 K CA -0.968 55.286 56.287 -0.055 0.000 0.802 76 K CB 2.109 34.553 32.500 -0.093 0.000 1.171 76 K HN 0.138 nan 8.250 nan 0.000 0.426 77 L N 3.277 124.405 121.223 -0.159 0.000 2.406 77 L HA 0.398 4.740 4.340 0.003 0.000 0.270 77 L C -1.821 174.940 176.870 -0.182 0.000 0.982 77 L CA -0.399 54.418 54.840 -0.040 0.000 0.843 77 L CB 0.767 42.837 42.059 0.020 0.000 1.225 77 L HN 0.486 nan 8.230 nan 0.000 0.412 78 Y N 4.300 124.713 120.300 0.189 0.000 2.350 78 Y HA 0.559 5.111 4.550 0.003 0.000 0.340 78 Y C 0.078 176.182 175.900 0.340 0.000 1.006 78 Y CA -0.393 57.875 58.100 0.280 0.000 1.166 78 Y CB 1.506 40.109 38.460 0.238 0.000 1.168 78 Y HN 0.298 nan 8.280 nan 0.000 0.502 79 V N 4.860 125.060 119.914 0.476 0.000 2.459 79 V HA 0.381 4.503 4.120 0.003 0.000 0.295 79 V C -0.503 175.797 176.094 0.343 0.000 1.029 79 V CA -1.034 61.486 62.300 0.366 0.000 0.874 79 V CB 1.783 33.773 31.823 0.279 0.000 0.985 79 V HN 0.445 nan 8.190 nan 0.000 0.438 80 V N 4.577 124.622 119.914 0.219 0.000 2.333 80 V HA 0.362 4.484 4.120 0.003 0.000 0.274 80 V C -0.073 176.024 176.094 0.006 0.000 1.028 80 V CA -0.453 61.855 62.300 0.013 0.000 0.851 80 V CB 1.229 33.068 31.823 0.028 0.000 1.000 80 V HN 0.944 nan 8.190 nan 0.000 0.456 81 Q N 4.878 124.670 119.800 -0.014 0.000 2.340 81 Q HA 0.573 4.914 4.340 0.003 0.000 0.259 81 Q C -0.585 175.386 176.000 -0.049 0.000 0.964 81 Q CA -0.129 55.693 55.803 0.032 0.000 0.900 81 Q CB 1.142 29.986 28.738 0.177 0.000 1.228 81 Q HN 0.713 nan 8.270 nan 0.000 0.449 82 I N 1.715 122.256 120.570 -0.049 0.000 3.110 82 I HA 0.420 4.591 4.170 0.003 0.000 0.314 82 I C 0.606 176.699 176.117 -0.039 0.000 1.020 82 I CA -0.760 60.506 61.300 -0.058 0.000 1.169 82 I CB 1.166 39.126 38.000 -0.066 0.000 1.437 82 I HN 0.861 nan 8.210 nan 0.000 0.595 94 L N 0.850 122.095 121.223 0.038 0.000 2.201 94 L HA 0.218 4.560 4.340 0.003 0.000 0.212 94 L C 2.231 179.122 176.870 0.036 0.000 1.105 94 L CA 1.942 56.804 54.840 0.038 0.000 0.775 94 L CB -1.077 41.004 42.059 0.037 0.000 0.913 94 L HN 0.815 nan 8.230 nan 0.000 0.440 95 E N -0.390 119.830 120.200 0.033 0.000 2.047 95 E HA -0.161 4.190 4.350 0.003 0.000 0.191 95 E C 2.161 178.782 176.600 0.035 0.000 0.987 95 E CA 1.176 57.596 56.400 0.033 0.000 0.799 95 E CB -0.211 29.506 29.700 0.028 0.000 0.752 95 E HN 0.365 nan 8.360 nan 0.000 0.449 96 E N 0.300 120.518 120.200 0.029 0.000 2.204 96 E HA -0.118 4.234 4.350 0.003 0.000 0.194 96 E C 2.058 178.677 176.600 0.032 0.000 0.989 96 E CA 0.479 56.894 56.400 0.026 0.000 0.824 96 E CB -0.058 29.653 29.700 0.018 0.000 0.756 96 E HN 0.308 nan 8.360 nan 0.000 0.477 97 I N 0.138 120.730 120.570 0.035 0.000 2.406 97 I HA -0.210 3.962 4.170 0.003 0.000 0.249 97 I C 2.195 178.361 176.117 0.081 0.000 1.122 97 I CA 0.426 61.751 61.300 0.043 0.000 1.431 97 I CB 0.100 38.118 38.000 0.030 0.000 1.087 97 I HN 0.074 nan 8.210 nan 0.000 0.424 98 L N 0.565 121.835 121.223 0.079 0.000 2.042 98 L HA -0.269 4.073 4.340 0.003 0.000 0.210 98 L C 2.485 179.438 176.870 0.138 0.000 1.076 98 L CA 1.589 56.502 54.840 0.121 0.000 0.749 98 L CB -0.442 41.669 42.059 0.086 0.000 0.893 98 L HN 0.153 nan 8.230 nan 0.000 0.432 99 K N -0.164 120.285 120.400 0.081 0.000 2.002 99 K HA -0.176 4.146 4.320 0.003 0.000 0.209 99 K C 2.066 178.693 176.600 0.046 0.000 1.048 99 K CA 1.249 57.569 56.287 0.054 0.000 0.930 99 K CB -0.268 32.252 32.500 0.032 0.000 0.714 99 K HN 0.193 nan 8.250 nan 0.000 0.438 100 L N -0.032 121.219 121.223 0.047 0.000 2.013 100 L HA -0.256 4.086 4.340 0.003 0.000 0.212 100 L C 2.563 179.452 176.870 0.032 0.000 1.073 100 L CA 1.512 56.368 54.840 0.027 0.000 0.753 100 L CB -0.513 41.559 42.059 0.020 0.000 0.890 100 L HN 0.266 nan 8.230 nan 0.000 0.432 101 Y N 0.908 121.190 120.300 -0.030 0.000 2.224 101 Y HA -0.237 4.315 4.550 0.003 0.000 0.289 101 Y C 2.539 178.432 175.900 -0.012 0.000 1.146 101 Y CA 1.523 59.604 58.100 -0.031 0.000 1.182 101 Y CB -0.042 38.418 38.460 0.001 0.000 0.983 101 Y HN 0.142 nan 8.280 nan 0.000 0.524 102 E N -0.123 120.010 120.200 -0.112 0.000 2.208 102 E HA -0.126 4.226 4.350 0.003 0.000 0.193 102 E C 2.189 178.682 176.600 -0.178 0.000 0.988 102 E CA 1.240 57.526 56.400 -0.190 0.000 0.828 102 E CB -0.446 29.245 29.700 -0.015 0.000 0.763 102 E HN 0.592 nan 8.360 nan 0.000 0.478 103 S N -0.842 114.787 115.700 -0.117 0.000 2.631 103 S HA 0.230 4.702 4.470 0.003 0.000 0.217 103 S C 1.426 175.958 174.600 -0.114 0.000 0.958 103 S CA 0.500 58.645 58.200 -0.092 0.000 0.920 103 S CB 0.180 63.350 63.200 -0.050 0.000 0.776 103 S HN 0.258 nan 8.310 nan 0.000 0.517 104 G N 1.678 110.369 108.800 -0.181 0.000 2.137 104 G HA2 -0.212 3.749 3.960 0.003 0.000 0.237 104 G HA3 -0.212 3.749 3.960 0.003 0.000 0.237 104 G C 0.554 175.382 174.900 -0.121 0.000 1.002 104 G CA 0.255 45.252 45.100 -0.172 0.000 0.702 104 G HN 0.450 nan 8.290 nan 0.000 0.515 105 K N -0.305 120.036 120.400 -0.098 0.000 2.387 105 K HA 0.383 4.705 4.320 0.003 0.000 0.198 105 K C 0.507 177.063 176.600 -0.075 0.000 1.022 105 K CA 0.166 56.414 56.287 -0.065 0.000 1.128 105 K CB 1.210 33.685 32.500 -0.041 0.000 0.853 105 K HN 0.381 nan 8.250 nan 0.000 0.523 106 V N 2.089 121.938 119.914 -0.109 0.000 2.443 106 V HA 0.285 4.407 4.120 0.003 0.000 0.293 106 V C -0.413 175.419 176.094 -0.437 0.000 1.021 106 V CA -0.752 61.435 62.300 -0.188 0.000 0.848 106 V CB 1.784 33.580 31.823 -0.045 0.000 0.998 106 V HN 0.114 nan 8.190 nan 0.000 0.424 107 Q N 3.407 122.888 119.800 -0.532 0.000 2.458 107 Q HA 0.730 5.072 4.340 0.003 0.000 0.282 107 Q C -1.714 173.716 176.000 -0.950 0.000 1.106 107 Q CA -0.673 54.714 55.803 -0.694 0.000 0.814 107 Q CB 3.246 31.789 28.738 -0.324 0.000 1.425 107 Q HN 0.633 nan 8.270 nan 0.000 0.437 108 F N 0.705 120.327 119.950 -0.545 0.000 2.520 108 F HA 0.619 5.148 4.527 0.002 0.000 0.322 108 F C -0.726 174.699 175.800 -0.626 0.000 1.103 108 F CA -0.686 57.021 58.000 -0.488 0.000 0.926 108 F CB 1.204 39.895 39.000 -0.515 0.000 1.154 108 F HN 0.346 nan 8.300 nan 0.000 0.453 109 F N 0.555 120.647 119.950 0.238 0.000 2.578 109 F HA 0.378 4.906 4.527 0.002 0.000 0.311 109 F C -0.363 175.558 175.800 0.202 0.000 1.094 109 F CA -0.975 57.127 58.000 0.171 0.000 0.923 109 F CB 2.132 41.173 39.000 0.068 0.000 1.230 109 F HN 0.397 nan 8.300 nan 0.000 0.450 110 E N 3.586 123.951 120.200 0.274 0.000 2.166 110 E HA 0.609 4.961 4.350 0.003 0.000 0.275 110 E C -1.424 175.129 176.600 -0.078 0.000 0.941 110 E CA -0.394 56.002 56.400 -0.007 0.000 0.784 110 E CB 1.181 30.917 29.700 0.060 0.000 1.115 110 E HN 0.593 nan 8.360 nan 0.000 0.399 111 I N 5.647 126.084 120.570 -0.221 0.000 2.447 111 I HA 0.310 4.482 4.170 0.003 0.000 0.287 111 I C -0.898 175.082 176.117 -0.229 0.000 1.023 111 I CA -0.918 60.238 61.300 -0.240 0.000 1.083 111 I CB 1.418 39.201 38.000 -0.361 0.000 1.245 111 I HN 0.467 nan 8.210 nan 0.000 0.434 112 I N 6.941 127.408 120.570 -0.173 0.000 2.404 112 I HA 0.424 4.596 4.170 0.003 0.000 0.293 112 I C 0.256 176.309 176.117 -0.106 0.000 0.992 112 I CA -0.451 60.777 61.300 -0.120 0.000 1.149 112 I CB 1.701 39.655 38.000 -0.077 0.000 1.315 112 I HN 0.174 nan 8.210 nan 0.000 0.446 113 V N 0.000 119.869 119.914 -0.074 0.000 2.409 113 V HA 0.000 4.122 4.120 0.003 0.000 0.244 113 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 113 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 113 V HN 0.000 nan 8.190 nan 0.000 0.556