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 1uhe_1_A DATA FIRST_RESID 26 DATA SEQUENCE ITIDEDLAKL AKLREGMKVE IVDVNNGERF STYVILGKKR GEICVNGAAA DATA SEQUENCE RKVAIGDVVI ILAYASMNED EINAHKPSIV LVDEKNEILE KGLEHHH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 26 I C 0.000 176.078 176.117 -0.065 0.000 1.063 26 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 26 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 27 T N 8.081 122.613 114.554 -0.037 0.000 2.749 27 T HA 0.582 4.932 4.350 0.000 0.000 0.295 27 T C -0.164 174.533 174.700 -0.005 0.000 0.936 27 T CA 0.023 62.113 62.100 -0.017 0.000 1.060 27 T CB 0.374 69.236 68.868 -0.010 0.000 0.904 27 T HN 0.281 nan 8.240 nan 0.000 0.500 28 I N 2.575 123.145 120.570 0.000 0.000 2.465 28 I HA 0.235 4.405 4.170 0.000 0.000 0.291 28 I C 0.206 176.326 176.117 0.005 0.000 1.014 28 I CA -1.146 60.155 61.300 0.001 0.000 1.093 28 I CB 1.758 39.759 38.000 0.000 0.000 1.267 28 I HN 0.480 nan 8.210 nan 0.000 0.431 29 D N 5.844 126.245 120.400 0.002 0.000 2.662 29 D HA -0.134 4.506 4.640 0.000 0.000 0.237 29 D C 1.388 177.691 176.300 0.004 0.000 1.154 29 D CA 0.517 54.519 54.000 0.003 0.000 0.861 29 D CB 0.850 41.651 40.800 0.000 0.000 1.146 29 D HN 0.712 nan 8.370 nan 0.000 0.518 30 E N 2.843 123.047 120.200 0.007 0.000 2.147 30 E HA -0.282 4.068 4.350 0.000 0.000 0.199 30 E C 0.737 177.340 176.600 0.006 0.000 1.005 30 E CA 1.352 57.758 56.400 0.009 0.000 0.810 30 E CB -0.040 29.666 29.700 0.011 0.000 0.736 30 E HN 0.479 nan 8.360 nan 0.000 0.460 31 D N 1.000 121.401 120.400 0.003 0.000 2.144 31 D HA -0.088 4.552 4.640 0.000 0.000 0.200 31 D C 2.123 178.422 176.300 -0.002 0.000 0.978 31 D CA 0.676 54.677 54.000 0.000 0.000 0.833 31 D CB -0.158 40.641 40.800 -0.001 0.000 0.961 31 D HN 0.228 nan 8.370 nan 0.000 0.470 32 L N 0.744 121.965 121.223 -0.003 0.000 2.056 32 L HA -0.123 4.217 4.340 0.000 0.000 0.207 32 L C 2.350 179.217 176.870 -0.005 0.000 1.078 32 L CA 1.109 55.945 54.840 -0.006 0.000 0.749 32 L CB -0.196 41.860 42.059 -0.006 0.000 0.901 32 L HN -0.064 nan 8.230 nan 0.000 0.433 33 A N 0.158 122.977 122.820 -0.001 0.000 1.883 33 A HA -0.301 4.019 4.320 0.000 0.000 0.217 33 A C 2.216 179.801 177.584 0.002 0.000 1.186 33 A CA 2.139 54.177 52.037 0.002 0.000 0.624 33 A CB -0.519 18.487 19.000 0.009 0.000 0.822 33 A HN 0.355 nan 8.150 nan 0.000 0.444 34 K N 0.151 120.552 120.400 0.003 0.000 2.063 34 K HA -0.043 4.277 4.320 0.000 0.000 0.208 34 K C 1.711 178.310 176.600 -0.002 0.000 1.048 34 K CA 1.568 57.856 56.287 0.002 0.000 0.928 34 K CB -0.646 31.856 32.500 0.002 0.000 0.713 34 K HN 0.478 nan 8.250 nan 0.000 0.442 35 L N -0.295 120.925 121.223 -0.006 0.000 2.131 35 L HA -0.094 4.246 4.340 0.000 0.000 0.210 35 L C 1.982 178.844 176.870 -0.014 0.000 1.092 35 L CA 1.191 56.025 54.840 -0.011 0.000 0.759 35 L CB -0.422 41.630 42.059 -0.013 0.000 0.903 35 L HN 0.235 nan 8.230 nan 0.000 0.435 36 A N -1.070 121.742 122.820 -0.013 0.000 2.307 36 A HA 0.063 4.383 4.320 0.000 0.000 0.218 36 A C 0.963 178.541 177.584 -0.009 0.000 1.228 36 A CA -0.184 51.843 52.037 -0.017 0.000 0.857 36 A CB -0.128 18.859 19.000 -0.020 0.000 0.897 36 A HN 0.335 nan 8.150 nan 0.000 0.495 37 K N -0.709 119.689 120.400 -0.003 0.000 3.071 37 K HA -0.162 4.158 4.320 0.000 0.000 0.265 37 K C -0.822 175.784 176.600 0.010 0.000 1.060 37 K CA 0.612 56.902 56.287 0.005 0.000 0.767 37 K CB -1.930 30.576 32.500 0.009 0.000 1.241 37 K HN 0.537 nan 8.250 nan 0.000 0.486 38 L N 1.534 122.762 121.223 0.009 0.000 2.276 38 L HA 0.318 4.658 4.340 0.000 0.000 0.286 38 L C 0.849 177.733 176.870 0.023 0.000 1.061 38 L CA -0.757 54.093 54.840 0.016 0.000 0.807 38 L CB 0.822 42.889 42.059 0.014 0.000 1.177 38 L HN -0.005 nan 8.230 nan 0.000 0.429 39 R N 1.847 122.365 120.500 0.030 0.000 2.536 39 R HA 0.267 4.607 4.340 0.000 0.000 0.279 39 R C -0.338 175.991 176.300 0.048 0.000 1.001 39 R CA -0.834 55.286 56.100 0.032 0.000 1.027 39 R CB 1.290 31.606 30.300 0.026 0.000 1.096 39 R HN 0.560 nan 8.270 nan 0.000 0.502 40 E N 0.022 120.251 120.200 0.049 0.000 2.415 40 E HA 0.158 4.508 4.350 0.000 0.000 0.263 40 E C 0.542 177.187 176.600 0.075 0.000 0.995 40 E CA 1.118 57.562 56.400 0.074 0.000 0.915 40 E CB 0.225 29.962 29.700 0.061 0.000 0.951 40 E HN 0.759 nan 8.360 nan 0.000 0.449 41 G N 3.931 112.814 108.800 0.138 0.000 2.194 41 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 41 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 41 G C 0.300 175.251 174.900 0.085 0.000 0.987 41 G CA 0.179 45.319 45.100 0.065 0.000 0.635 41 G HN 0.586 nan 8.290 nan 0.000 0.520 42 M N 1.559 121.223 119.600 0.106 0.000 2.219 42 M HA 0.409 4.889 4.480 0.000 0.000 0.353 42 M C 0.705 177.084 176.300 0.132 0.000 1.304 42 M CA -0.069 55.285 55.300 0.090 0.000 1.115 42 M CB 0.456 33.096 32.600 0.066 0.000 1.664 42 M HN 0.187 nan 8.290 nan 0.000 0.459 43 K N 4.714 125.184 120.400 0.115 0.000 2.368 43 K HA 0.415 4.735 4.320 0.000 0.000 0.282 43 K C -1.225 175.437 176.600 0.104 0.000 1.035 43 K CA -0.505 55.861 56.287 0.131 0.000 0.973 43 K CB 0.517 33.081 32.500 0.107 0.000 0.957 43 K HN 0.592 nan 8.250 nan 0.000 0.474 44 V N 0.170 120.136 119.914 0.087 0.000 3.078 44 V HA 0.502 4.622 4.120 0.000 0.000 0.311 44 V C -1.021 175.081 176.094 0.013 0.000 1.138 44 V CA -1.076 61.254 62.300 0.049 0.000 1.007 44 V CB 1.842 33.670 31.823 0.009 0.000 1.045 44 V HN 0.800 nan 8.190 nan 0.000 0.432 45 E N 2.751 122.955 120.200 0.006 0.000 2.166 45 E HA 0.592 4.942 4.350 0.000 0.000 0.275 45 E C -1.249 175.236 176.600 -0.191 0.000 0.941 45 E CA -0.757 55.605 56.400 -0.062 0.000 0.784 45 E CB 2.069 31.808 29.700 0.066 0.000 1.115 45 E HN 0.544 nan 8.360 nan 0.000 0.399 46 I N 3.588 123.884 120.570 -0.456 0.000 2.378 46 I HA 0.236 4.406 4.170 0.000 0.000 0.291 46 I C -0.117 175.702 176.117 -0.497 0.000 0.992 46 I CA -0.949 60.006 61.300 -0.574 0.000 1.154 46 I CB 1.095 38.465 38.000 -1.050 0.000 1.315 46 I HN 0.251 nan 8.210 nan 0.000 0.448 47 V N 2.220 121.996 119.914 -0.230 0.000 2.444 47 V HA 0.551 4.671 4.120 0.000 0.000 0.294 47 V C -0.469 175.596 176.094 -0.049 0.000 1.022 47 V CA -0.619 61.616 62.300 -0.109 0.000 0.850 47 V CB 2.276 34.069 31.823 -0.050 0.000 0.992 47 V HN 0.681 nan 8.190 nan 0.000 0.426 48 D N 3.563 123.970 120.400 0.011 0.000 2.313 48 D HA 0.319 4.959 4.640 0.000 0.000 0.239 48 D C 0.965 177.283 176.300 0.030 0.000 1.142 48 D CA -0.068 53.957 54.000 0.041 0.000 0.847 48 D CB 2.141 43.002 40.800 0.100 0.000 1.082 48 D HN 0.412 nan 8.370 nan 0.000 0.480 49 V N 4.666 124.590 119.914 0.018 0.000 2.515 49 V HA -0.195 3.925 4.120 0.000 0.000 0.250 49 V C 2.204 178.309 176.094 0.018 0.000 1.058 49 V CA 1.226 63.534 62.300 0.014 0.000 1.064 49 V CB -0.451 31.376 31.823 0.008 0.000 0.675 49 V HN 0.620 nan 8.190 nan 0.000 0.461 50 N N 1.756 120.469 118.700 0.022 0.000 2.106 50 N HA -0.151 4.589 4.740 0.000 0.000 0.188 50 N C 1.394 176.918 175.510 0.023 0.000 1.029 50 N CA 1.831 54.894 53.050 0.021 0.000 0.848 50 N CB -0.181 38.319 38.487 0.022 0.000 1.007 50 N HN 0.687 nan 8.380 nan 0.000 0.423 51 N N -0.995 117.725 118.700 0.033 0.000 2.184 51 N HA 0.116 4.856 4.740 0.000 0.000 0.206 51 N C 0.995 176.528 175.510 0.038 0.000 1.151 51 N CA 0.707 53.777 53.050 0.033 0.000 0.878 51 N CB 0.468 38.976 38.487 0.036 0.000 1.014 51 N HN 0.190 nan 8.380 nan 0.000 0.512 52 G N -0.283 108.542 108.800 0.041 0.000 2.184 52 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 52 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 52 G C -0.363 174.572 174.900 0.059 0.000 0.975 52 G CA 0.221 45.345 45.100 0.040 0.000 0.642 52 G HN 0.377 nan 8.290 nan 0.000 0.536 53 E N 0.626 120.880 120.200 0.089 0.000 2.392 53 E HA 0.379 4.729 4.350 0.000 0.000 0.264 53 E C 0.792 177.491 176.600 0.165 0.000 1.024 53 E CA 0.301 56.787 56.400 0.144 0.000 0.903 53 E CB 0.475 30.292 29.700 0.195 0.000 0.963 53 E HN 0.567 nan 8.360 nan 0.000 0.432 54 R N 2.585 123.189 120.500 0.175 0.000 2.502 54 R HA 0.506 4.846 4.340 0.000 0.000 0.300 54 R C -0.546 175.875 176.300 0.201 0.000 0.984 54 R CA -0.600 55.555 56.100 0.092 0.000 0.882 54 R CB 0.962 31.288 30.300 0.044 0.000 1.180 54 R HN 0.426 nan 8.270 nan 0.000 0.444 55 F N -1.690 118.272 119.950 0.020 0.000 2.711 55 F HA 0.689 5.216 4.527 0.000 0.000 0.313 55 F C -1.042 174.775 175.800 0.027 0.000 1.141 55 F CA -1.088 56.923 58.000 0.018 0.000 0.941 55 F CB 1.714 40.720 39.000 0.009 0.000 1.349 55 F HN 0.156 nan 8.300 nan 0.000 0.464 56 S N 0.637 116.470 115.700 0.221 0.000 2.482 56 S HA 0.792 5.262 4.470 0.000 0.000 0.303 56 S C -0.624 174.107 174.600 0.219 0.000 1.091 56 S CA -0.486 57.788 58.200 0.124 0.000 1.057 56 S CB 1.864 65.124 63.200 0.099 0.000 1.031 56 S HN 0.972 nan 8.310 nan 0.000 0.485 57 T N 1.083 115.730 114.554 0.155 0.000 2.645 57 T HA 0.650 5.000 4.350 0.000 0.000 0.300 57 T C -2.087 172.700 174.700 0.144 0.000 1.210 57 T CA -0.607 61.584 62.100 0.151 0.000 1.034 57 T CB 0.467 69.416 68.868 0.134 0.000 1.537 57 T HN 0.585 nan 8.240 nan 0.000 0.492 58 Y N -0.582 119.761 120.300 0.072 0.000 2.598 58 Y HA 0.847 5.397 4.550 0.000 0.000 0.340 58 Y C -0.824 175.101 175.900 0.043 0.000 1.038 58 Y CA -1.332 56.797 58.100 0.048 0.000 1.100 58 Y CB 0.564 39.047 38.460 0.040 0.000 1.281 58 Y HN 0.327 nan 8.280 nan 0.000 0.488 59 V N 3.940 123.976 119.914 0.204 0.000 2.530 59 V HA 0.269 4.389 4.120 0.000 0.000 0.282 59 V C 0.033 176.224 176.094 0.161 0.000 1.048 59 V CA -0.426 61.937 62.300 0.106 0.000 0.997 59 V CB 0.722 32.597 31.823 0.085 0.000 0.987 59 V HN 0.665 nan 8.190 nan 0.000 0.477 60 I N 5.397 126.006 120.570 0.064 0.000 2.436 60 I HA 0.374 4.544 4.170 0.000 0.000 0.289 60 I C -0.362 175.783 176.117 0.047 0.000 1.010 60 I CA -0.549 60.800 61.300 0.082 0.000 1.098 60 I CB 1.813 39.839 38.000 0.042 0.000 1.266 60 I HN 0.383 nan 8.210 nan 0.000 0.434 61 L N 5.833 127.087 121.223 0.051 0.000 2.360 61 L HA 0.378 4.718 4.340 0.000 0.000 0.276 61 L C 0.838 177.723 176.870 0.024 0.000 1.121 61 L CA -0.147 54.713 54.840 0.033 0.000 0.845 61 L CB 0.432 42.510 42.059 0.031 0.000 1.143 61 L HN 0.663 nan 8.230 nan 0.000 0.452 62 G N 2.194 111.004 108.800 0.016 0.000 2.410 62 G HA2 0.380 4.340 3.960 0.000 0.000 0.330 62 G HA3 0.380 4.340 3.960 0.000 0.000 0.330 62 G C 0.364 175.270 174.900 0.010 0.000 1.142 62 G CA -0.530 44.578 45.100 0.012 0.000 0.902 62 G HN 0.544 nan 8.290 nan 0.000 0.491 63 K N -0.150 120.256 120.400 0.009 0.000 2.358 63 K HA 0.113 4.433 4.320 0.000 0.000 0.197 63 K C 0.512 177.115 176.600 0.005 0.000 1.025 63 K CA -0.165 56.126 56.287 0.008 0.000 1.104 63 K CB 0.660 33.165 32.500 0.008 0.000 0.855 63 K HN 0.332 nan 8.250 nan 0.000 0.531 64 K N 2.341 122.744 120.400 0.005 0.000 2.248 64 K HA 0.109 4.429 4.320 0.000 0.000 0.281 64 K C -0.321 176.280 176.600 0.002 0.000 1.054 64 K CA -0.515 55.774 56.287 0.003 0.000 0.903 64 K CB 0.753 33.255 32.500 0.003 0.000 1.077 64 K HN -0.096 nan 8.250 nan 0.000 0.474 65 R N 3.130 123.631 120.500 0.001 0.000 2.502 65 R HA 0.093 4.433 4.340 0.000 0.000 0.292 65 R C 0.456 176.756 176.300 -0.000 0.000 0.998 65 R CA 1.562 57.662 56.100 0.000 0.000 1.056 65 R CB -0.270 30.030 30.300 -0.000 0.000 0.939 65 R HN 0.928 nan 8.270 nan 0.000 0.411 66 G N 2.773 111.572 108.800 -0.001 0.000 2.168 66 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 66 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 66 G C -0.032 174.868 174.900 -0.001 0.000 0.977 66 G CA 0.552 45.651 45.100 -0.002 0.000 0.659 66 G HN 0.723 nan 8.290 nan 0.000 0.533 67 E N 0.012 120.212 120.200 0.000 0.000 2.313 67 E HA 0.573 4.923 4.350 0.000 0.000 0.276 67 E C -0.107 176.493 176.600 0.001 0.000 1.031 67 E CA -0.635 55.766 56.400 0.001 0.000 0.857 67 E CB 0.336 30.037 29.700 0.002 0.000 1.040 67 E HN 0.323 nan 8.360 nan 0.000 0.408 68 I N 5.331 125.902 120.570 0.002 0.000 2.540 68 I HA 0.183 4.353 4.170 0.000 0.000 0.280 68 I C -0.993 175.129 176.117 0.008 0.000 1.083 68 I CA -0.717 60.585 61.300 0.004 0.000 1.080 68 I CB 1.497 39.499 38.000 0.004 0.000 1.205 68 I HN 0.512 nan 8.210 nan 0.000 0.459 69 C N 7.372 126.675 119.300 0.005 0.000 2.319 69 C HA 0.629 5.089 4.460 0.000 0.000 0.323 69 C C 0.077 175.070 174.990 0.004 0.000 1.277 69 C CA -0.255 58.766 59.018 0.004 0.000 1.517 69 C CB 0.893 28.631 27.740 -0.002 0.000 2.206 69 C HN 0.503 nan 8.230 nan 0.000 0.486 70 V N 8.634 128.557 119.914 0.015 0.000 2.406 70 V HA 0.356 4.476 4.120 0.000 0.000 0.272 70 V C 0.156 176.239 176.094 -0.018 0.000 1.043 70 V CA -0.047 62.266 62.300 0.022 0.000 0.915 70 V CB 0.736 32.596 31.823 0.062 0.000 0.988 70 V HN 0.859 nan 8.190 nan 0.000 0.466 71 N N 3.227 121.903 118.700 -0.040 0.000 2.459 71 N HA 0.678 5.418 4.740 0.000 0.000 0.288 71 N C 0.533 176.003 175.510 -0.066 0.000 1.186 71 N CA 0.476 53.495 53.050 -0.052 0.000 0.917 71 N CB 1.962 40.415 38.487 -0.056 0.000 1.219 71 N HN 0.902 nan 8.380 nan 0.000 0.525 72 G N 0.545 109.314 108.800 -0.052 0.000 2.569 72 G HA2 -0.281 3.679 3.960 0.000 0.000 0.259 72 G HA3 -0.281 3.679 3.960 0.000 0.000 0.259 72 G C 0.871 175.727 174.900 -0.075 0.000 1.263 72 G CA 0.644 45.714 45.100 -0.050 0.000 0.928 72 G HN 0.744 nan 8.290 nan 0.000 0.572 73 A N -0.737 122.037 122.820 -0.077 0.000 1.978 73 A HA 0.221 4.541 4.320 0.000 0.000 0.220 73 A C 3.002 180.475 177.584 -0.185 0.000 1.170 73 A CA 3.520 55.495 52.037 -0.103 0.000 0.636 73 A CB -1.002 17.949 19.000 -0.082 0.000 0.810 73 A HN 2.408 nan 8.150 nan 0.000 0.448 74 A N -0.267 122.408 122.820 -0.242 0.000 2.070 74 A HA 0.165 4.485 4.320 0.000 0.000 0.220 74 A C 2.356 179.718 177.584 -0.371 0.000 1.159 74 A CA 1.760 53.508 52.037 -0.482 0.000 0.656 74 A CB -0.815 17.922 19.000 -0.438 0.000 0.800 74 A HN 1.112 nan 8.150 nan 0.000 0.453 75 A N -0.033 122.673 122.820 -0.190 0.000 2.024 75 A HA -0.168 4.152 4.320 0.000 0.000 0.220 75 A C 2.138 179.651 177.584 -0.118 0.000 1.164 75 A CA 1.405 53.371 52.037 -0.118 0.000 0.643 75 A CB -0.418 18.538 19.000 -0.073 0.000 0.806 75 A HN 0.574 nan 8.150 nan 0.000 0.451 76 R N -0.708 119.706 120.500 -0.144 0.000 2.276 76 R HA 0.019 4.359 4.340 0.000 0.000 0.203 76 R C 0.845 177.071 176.300 -0.124 0.000 1.017 76 R CA 0.669 56.701 56.100 -0.112 0.000 1.010 76 R CB 0.057 30.297 30.300 -0.100 0.000 0.900 76 R HN 0.244 nan 8.270 nan 0.000 0.469 77 K N 0.418 120.694 120.400 -0.207 0.000 2.404 77 K HA 0.094 4.415 4.320 0.000 0.000 0.194 77 K C 0.696 177.279 176.600 -0.030 0.000 1.023 77 K CA 0.295 56.480 56.287 -0.170 0.000 1.094 77 K CB 0.625 32.872 32.500 -0.422 0.000 0.841 77 K HN 0.084 nan 8.250 nan 0.000 0.523 78 V N -3.855 116.044 119.914 -0.025 0.000 3.181 78 V HA 0.897 5.017 4.120 0.000 0.000 0.308 78 V C -1.362 174.740 176.094 0.013 0.000 1.214 78 V CA -1.417 60.905 62.300 0.038 0.000 1.053 78 V CB 1.935 33.813 31.823 0.091 0.000 1.069 78 V HN -0.058 nan 8.190 nan 0.000 0.441 79 A N 1.583 124.416 122.820 0.023 0.000 2.401 79 A HA 0.866 5.186 4.320 0.000 0.000 0.310 79 A C -0.474 177.120 177.584 0.016 0.000 1.075 79 A CA -0.911 51.133 52.037 0.012 0.000 0.746 79 A CB 1.201 20.207 19.000 0.010 0.000 1.277 79 A HN 1.009 nan 8.150 nan 0.000 0.425 80 I N 1.568 122.143 120.570 0.009 0.000 2.683 80 I HA 0.285 4.455 4.170 0.000 0.000 0.286 80 I C 1.483 177.606 176.117 0.010 0.000 1.175 80 I CA 1.980 63.286 61.300 0.010 0.000 1.429 80 I CB 0.539 38.542 38.000 0.005 0.000 1.371 80 I HN 1.149 nan 8.210 nan 0.000 0.569 81 G N 3.945 112.752 108.800 0.011 0.000 2.213 81 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 81 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 81 G C 0.011 174.918 174.900 0.012 0.000 0.992 81 G CA -0.474 44.631 45.100 0.009 0.000 0.632 81 G HN 0.574 nan 8.290 nan 0.000 0.511 82 D N 0.524 120.935 120.400 0.018 0.000 2.399 82 D HA 0.436 5.077 4.640 0.000 0.000 0.241 82 D C 0.679 176.990 176.300 0.018 0.000 1.133 82 D CA 0.099 54.112 54.000 0.022 0.000 0.890 82 D CB 1.624 42.445 40.800 0.035 0.000 1.201 82 D HN 0.187 nan 8.370 nan 0.000 0.432 83 V N 2.447 122.369 119.914 0.014 0.000 2.465 83 V HA 0.398 4.518 4.120 0.000 0.000 0.279 83 V C 0.431 176.529 176.094 0.008 0.000 1.045 83 V CA -0.465 61.840 62.300 0.007 0.000 0.938 83 V CB 1.268 33.093 31.823 0.003 0.000 0.986 83 V HN 0.405 nan 8.190 nan 0.000 0.467 84 V N 3.462 123.376 119.914 -0.001 0.000 3.102 84 V HA 0.717 4.837 4.120 0.000 0.000 0.312 84 V C -0.775 175.303 176.094 -0.027 0.000 1.135 84 V CA -0.950 61.342 62.300 -0.013 0.000 1.022 84 V CB 2.393 34.207 31.823 -0.015 0.000 1.056 84 V HN 0.614 nan 8.190 nan 0.000 0.436 85 I N 2.309 122.854 120.570 -0.043 0.000 2.436 85 I HA 0.520 4.690 4.170 0.000 0.000 0.289 85 I C -0.811 175.263 176.117 -0.071 0.000 1.010 85 I CA -0.454 60.819 61.300 -0.045 0.000 1.098 85 I CB 1.926 39.906 38.000 -0.033 0.000 1.266 85 I HN 0.507 nan 8.210 nan 0.000 0.434 86 I N 7.286 127.816 120.570 -0.067 0.000 2.330 86 I HA 0.391 4.561 4.170 0.000 0.000 0.289 86 I C -0.628 175.442 176.117 -0.078 0.000 1.001 86 I CA -0.438 60.815 61.300 -0.079 0.000 1.193 86 I CB 1.039 39.002 38.000 -0.062 0.000 1.345 86 I HN 0.297 nan 8.210 nan 0.000 0.461 87 L N 6.260 127.433 121.223 -0.084 0.000 2.329 87 L HA 0.806 5.146 4.340 0.000 0.000 0.279 87 L C -0.035 176.757 176.870 -0.129 0.000 1.014 87 L CA -0.621 54.135 54.840 -0.140 0.000 0.814 87 L CB 1.851 43.829 42.059 -0.135 0.000 1.257 87 L HN 0.630 nan 8.230 nan 0.000 0.424 88 A N 2.967 125.662 122.820 -0.208 0.000 2.330 88 A HA 0.776 5.096 4.320 0.000 0.000 0.313 88 A C -1.527 175.928 177.584 -0.215 0.000 1.124 88 A CA -0.332 51.642 52.037 -0.105 0.000 0.774 88 A CB 0.660 19.632 19.000 -0.047 0.000 1.198 88 A HN 0.568 nan 8.150 nan 0.000 0.465 89 Y N 0.658 120.962 120.300 0.006 0.000 2.528 89 Y HA 0.701 5.251 4.550 0.000 0.000 0.335 89 Y C 0.555 176.443 175.900 -0.020 0.000 1.093 89 Y CA -0.177 57.920 58.100 -0.004 0.000 1.134 89 Y CB 2.379 40.836 38.460 -0.005 0.000 1.253 89 Y HN 0.903 nan 8.280 nan 0.000 0.478 90 A N 0.632 123.525 122.820 0.122 0.000 2.475 90 A HA 0.702 5.022 4.320 0.000 0.000 0.301 90 A C -1.152 176.443 177.584 0.018 0.000 1.059 90 A CA -0.851 51.207 52.037 0.035 0.000 0.710 90 A CB 1.117 20.095 19.000 -0.037 0.000 1.288 90 A HN 0.575 nan 8.150 nan 0.000 0.408 91 S N 1.596 117.299 115.700 0.006 0.000 2.465 91 S HA 0.564 5.034 4.470 0.000 0.000 0.279 91 S C -0.152 174.436 174.600 -0.020 0.000 1.201 91 S CA 0.048 58.246 58.200 -0.004 0.000 1.053 91 S CB -0.114 63.085 63.200 -0.002 0.000 0.953 91 S HN 0.576 nan 8.310 nan 0.000 0.488 92 M N 3.330 122.914 119.600 -0.025 0.000 2.591 92 M HA 0.402 4.882 4.480 0.000 0.000 0.306 92 M C -0.239 176.055 176.300 -0.011 0.000 1.190 92 M CA -1.008 54.274 55.300 -0.030 0.000 0.889 92 M CB 1.832 34.395 32.600 -0.063 0.000 1.728 92 M HN 0.639 nan 8.290 nan 0.000 0.458 93 N N -0.054 118.643 118.700 -0.005 0.000 2.448 93 N HA 0.201 4.941 4.740 0.000 0.000 0.274 93 N C 0.467 175.983 175.510 0.010 0.000 1.239 93 N CA -0.613 52.439 53.050 0.003 0.000 0.982 93 N CB 0.271 38.760 38.487 0.004 0.000 1.199 93 N HN 0.774 nan 8.380 nan 0.000 0.576 94 E N -0.722 119.486 120.200 0.012 0.000 2.070 94 E HA -0.315 4.035 4.350 0.000 0.000 0.197 94 E C 0.271 176.885 176.600 0.024 0.000 1.004 94 E CA 1.631 58.041 56.400 0.018 0.000 0.805 94 E CB -0.463 29.245 29.700 0.015 0.000 0.744 94 E HN 0.565 nan 8.360 nan 0.000 0.451 95 D N 1.136 121.548 120.400 0.021 0.000 2.144 95 D HA -0.132 4.508 4.640 0.000 0.000 0.199 95 D C 1.891 178.212 176.300 0.033 0.000 0.984 95 D CA 1.227 55.242 54.000 0.024 0.000 0.834 95 D CB -0.156 40.655 40.800 0.019 0.000 0.955 95 D HN 0.410 nan 8.370 nan 0.000 0.465 96 E N 0.335 120.553 120.200 0.029 0.000 2.106 96 E HA -0.090 4.260 4.350 0.000 0.000 0.192 96 E C 2.352 178.992 176.600 0.067 0.000 0.984 96 E CA 0.368 56.791 56.400 0.037 0.000 0.806 96 E CB 0.039 29.746 29.700 0.010 0.000 0.750 96 E HN 0.302 nan 8.360 nan 0.000 0.458 97 I N 1.664 122.266 120.570 0.055 0.000 2.226 97 I HA -0.270 3.901 4.170 0.000 0.000 0.245 97 I C 1.933 178.117 176.117 0.111 0.000 1.100 97 I CA 0.766 62.118 61.300 0.087 0.000 1.374 97 I CB -0.314 37.722 38.000 0.060 0.000 1.057 97 I HN 0.109 nan 8.210 nan 0.000 0.413 98 N N 1.139 119.883 118.700 0.074 0.000 2.223 98 N HA -0.118 4.622 4.740 0.000 0.000 0.185 98 N C 1.649 177.197 175.510 0.063 0.000 1.016 98 N CA 1.614 54.701 53.050 0.061 0.000 0.863 98 N CB -0.184 38.328 38.487 0.041 0.000 0.983 98 N HN 0.365 nan 8.380 nan 0.000 0.429 99 A N -0.126 122.738 122.820 0.073 0.000 2.267 99 A HA 0.001 4.321 4.320 0.000 0.000 0.213 99 A C 0.573 178.209 177.584 0.088 0.000 1.192 99 A CA -0.080 51.995 52.037 0.063 0.000 0.851 99 A CB -0.375 18.656 19.000 0.051 0.000 0.881 99 A HN 0.299 nan 8.150 nan 0.000 0.494 100 H N 1.411 120.492 119.070 0.019 0.000 2.848 100 H HA 0.431 4.987 4.556 0.000 0.000 0.341 100 H C -0.498 174.838 175.328 0.013 0.000 1.060 100 H CA 0.648 56.706 56.048 0.017 0.000 1.444 100 H CB 0.324 30.103 29.762 0.028 0.000 1.446 100 H HN 0.125 nan 8.280 nan 0.000 0.583 101 K N 7.175 127.165 120.400 -0.684 0.000 2.579 101 K HA 0.263 4.583 4.320 0.000 0.000 0.250 101 K C -2.716 173.427 176.600 -0.761 0.000 0.952 101 K CA -1.972 53.983 56.287 -0.555 0.000 0.857 101 K CB 1.973 34.328 32.500 -0.241 0.000 1.123 101 K HN 0.570 nan 8.250 nan 0.000 0.433 102 P HA 0.066 nan 4.420 nan 0.000 0.275 102 P C -0.739 176.427 177.300 -0.222 0.000 1.228 102 P CA -0.415 62.480 63.100 -0.342 0.000 0.786 102 P CB 1.040 32.577 31.700 -0.273 0.000 0.927 103 S N 2.666 118.296 115.700 -0.116 0.000 2.434 103 S HA 0.394 4.864 4.470 0.000 0.000 0.318 103 S C 0.356 174.903 174.600 -0.088 0.000 1.062 103 S CA -0.482 57.664 58.200 -0.091 0.000 1.116 103 S CB -0.438 62.733 63.200 -0.048 0.000 0.977 103 S HN 0.297 nan 8.310 nan 0.000 0.480 104 I N 3.683 124.191 120.570 -0.102 0.000 2.328 104 I HA 0.334 4.504 4.170 0.000 0.000 0.287 104 I C -0.571 175.510 176.117 -0.059 0.000 1.012 104 I CA -0.700 60.550 61.300 -0.083 0.000 1.195 104 I CB 1.305 39.245 38.000 -0.100 0.000 1.350 104 I HN 0.215 nan 8.210 nan 0.000 0.464 105 V N 7.615 127.500 119.914 -0.048 0.000 2.398 105 V HA 0.430 4.550 4.120 0.000 0.000 0.286 105 V C 0.091 176.163 176.094 -0.036 0.000 1.026 105 V CA -0.537 61.740 62.300 -0.039 0.000 0.868 105 V CB 1.752 33.555 31.823 -0.033 0.000 0.982 105 V HN 0.486 nan 8.190 nan 0.000 0.443 106 L N 6.082 127.283 121.223 -0.036 0.000 2.307 106 L HA 0.793 5.133 4.340 0.000 0.000 0.284 106 L C -0.207 176.645 176.870 -0.029 0.000 1.023 106 L CA -0.751 54.068 54.840 -0.035 0.000 0.810 106 L CB 1.807 43.840 42.059 -0.044 0.000 1.231 106 L HN 0.600 nan 8.230 nan 0.000 0.423 107 V N -1.320 118.579 119.914 -0.025 0.000 3.046 107 V HA 0.680 4.801 4.120 0.000 0.000 0.316 107 V C -0.752 175.331 176.094 -0.019 0.000 1.104 107 V CA -0.857 61.430 62.300 -0.020 0.000 1.006 107 V CB 2.037 33.850 31.823 -0.017 0.000 1.058 107 V HN 0.793 nan 8.190 nan 0.000 0.440 108 D N 0.570 120.961 120.400 -0.015 0.000 2.511 108 D HA 0.244 4.884 4.640 0.000 0.000 0.276 108 D C 1.092 177.386 176.300 -0.010 0.000 1.220 108 D CA 0.074 54.066 54.000 -0.013 0.000 1.077 108 D CB 0.251 41.043 40.800 -0.012 0.000 1.126 108 D HN 0.693 nan 8.370 nan 0.000 0.583 109 E N 0.055 120.250 120.200 -0.008 0.000 2.333 109 E HA -0.232 4.118 4.350 0.000 0.000 0.198 109 E C 0.665 177.263 176.600 -0.005 0.000 1.007 109 E CA 1.109 57.505 56.400 -0.006 0.000 0.845 109 E CB -0.395 29.302 29.700 -0.005 0.000 0.766 109 E HN 0.546 nan 8.360 nan 0.000 0.507 110 K N 0.409 120.806 120.400 -0.005 0.000 2.397 110 K HA 0.170 4.490 4.320 0.000 0.000 0.202 110 K C -0.338 176.259 176.600 -0.005 0.000 1.022 110 K CA 0.126 56.410 56.287 -0.005 0.000 1.141 110 K CB 0.003 32.501 32.500 -0.004 0.000 0.857 110 K HN 0.119 nan 8.250 nan 0.000 0.514 111 N N 1.734 120.430 118.700 -0.007 0.000 2.776 111 N HA -0.141 4.599 4.740 0.000 0.000 0.250 111 N C -1.026 174.478 175.510 -0.009 0.000 1.112 111 N CA 0.329 53.374 53.050 -0.008 0.000 0.733 111 N CB -0.362 38.121 38.487 -0.006 0.000 1.097 111 N HN 0.211 nan 8.380 nan 0.000 0.558 112 E N 0.804 120.998 120.200 -0.009 0.000 2.301 112 E HA 0.224 4.574 4.350 0.000 0.000 0.275 112 E C 0.677 177.270 176.600 -0.013 0.000 1.030 112 E CA -0.519 55.875 56.400 -0.010 0.000 0.852 112 E CB 1.025 30.720 29.700 -0.009 0.000 1.060 112 E HN 0.123 nan 8.360 nan 0.000 0.401 113 I N 3.782 124.344 120.570 -0.013 0.000 2.587 113 I HA -0.066 4.104 4.170 0.000 0.000 0.284 113 I C 1.480 177.587 176.117 -0.018 0.000 1.134 113 I CA 0.492 61.782 61.300 -0.016 0.000 1.410 113 I CB -0.155 37.835 38.000 -0.016 0.000 1.392 113 I HN 0.485 nan 8.210 nan 0.000 0.545 114 L N 5.065 126.275 121.223 -0.021 0.000 2.362 114 L HA 0.231 4.572 4.340 0.000 0.000 0.204 114 L C 0.564 177.419 176.870 -0.026 0.000 1.060 114 L CA 0.547 55.373 54.840 -0.023 0.000 0.827 114 L CB 0.224 42.267 42.059 -0.026 0.000 1.027 114 L HN 0.611 nan 8.230 nan 0.000 0.474 115 E N -0.482 119.700 120.200 -0.029 0.000 2.412 115 E HA 0.357 4.707 4.350 0.000 0.000 0.279 115 E C -1.239 175.341 176.600 -0.034 0.000 0.984 115 E CA -0.691 55.690 56.400 -0.032 0.000 0.788 115 E CB 2.959 32.636 29.700 -0.039 0.000 1.277 115 E HN -0.146 nan 8.360 nan 0.000 0.455 116 K N 1.081 121.461 120.400 -0.033 0.000 2.601 116 K HA 0.565 4.885 4.320 0.000 0.000 0.249 116 K C -1.174 175.401 176.600 -0.042 0.000 0.966 116 K CA -0.428 55.836 56.287 -0.038 0.000 0.827 116 K CB 1.528 34.008 32.500 -0.033 0.000 1.178 116 K HN 0.621 nan 8.250 nan 0.000 0.437 117 G N 2.515 111.284 108.800 -0.053 0.000 2.511 117 G HA2 0.506 4.467 3.960 0.000 0.000 0.318 117 G HA3 0.506 4.467 3.960 0.000 0.000 0.318 117 G C -0.190 174.658 174.900 -0.087 0.000 1.210 117 G CA -0.797 44.269 45.100 -0.057 0.000 0.969 117 G HN 0.568 nan 8.290 nan 0.000 0.484 118 L N 0.052 121.221 121.223 -0.090 0.000 3.066 118 L HA 0.349 4.690 4.340 0.000 0.000 0.265 118 L C 0.331 177.108 176.870 -0.155 0.000 1.232 118 L CA -0.051 54.712 54.840 -0.128 0.000 1.031 118 L CB -0.118 41.880 42.059 -0.101 0.000 1.379 118 L HN 0.777 nan 8.230 nan 0.000 0.563 119 E N -1.975 118.139 120.200 -0.144 0.000 2.392 119 E HA 0.332 4.682 4.350 0.000 0.000 0.279 119 E C -1.041 175.494 176.600 -0.110 0.000 0.964 119 E CA -0.911 55.417 56.400 -0.119 0.000 0.777 119 E CB 1.249 30.939 29.700 -0.017 0.000 1.249 119 E HN 0.003 nan 8.360 nan 0.000 0.449 120 H N 0.846 119.983 119.070 0.111 0.000 2.690 120 H HA 0.113 4.670 4.556 0.000 0.000 0.365 120 H C -0.448 175.013 175.328 0.220 0.000 1.142 120 H CA 0.163 56.279 56.048 0.114 0.000 1.417 120 H CB 0.734 30.524 29.762 0.046 0.000 1.446 120 H HN 0.536 nan 8.280 nan 0.000 0.599 121 H N 1.252 120.413 119.070 0.153 0.000 2.562 121 H HA 0.201 4.757 4.556 0.000 0.000 0.352 121 H C -0.597 174.739 175.328 0.013 0.000 1.125 121 H CA 0.126 56.257 56.048 0.138 0.000 1.379 121 H CB 0.371 30.166 29.762 0.055 0.000 1.464 121 H HN 0.576 nan 8.280 nan 0.000 0.563 122 H N 0.000 118.681 119.070 -0.649 0.000 2.539 122 H HA 0.000 4.556 4.556 0.000 0.000 0.296 122 H CA 0.000 55.777 56.048 -0.451 0.000 1.023 122 H CB 0.000 29.647 29.762 -0.192 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496