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 3oe3_1_B DATA FIRST_RESID 27 DATA SEQUENCE QEISKSIYTc NDNQVXEVIY VNTEAGNAYA IISQVNEXIP XRLXKXXXXA DATA SEQUENCE NYEAIDKNYT YKLYTKGKTA ELVEGDDKPV LSNcSLA 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 176.020 176.000 0.033 0.000 1.003 27 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 27 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 28 E N 1.840 122.063 120.200 0.039 0.000 2.498 28 E HA 0.266 4.616 4.350 -0.000 0.000 0.203 28 E C -0.080 176.562 176.600 0.070 0.000 1.013 28 E CA 0.369 56.803 56.400 0.056 0.000 0.927 28 E CB 1.024 30.759 29.700 0.059 0.000 1.012 28 E HN 0.395 nan 8.360 nan 0.000 0.482 29 I N 0.977 121.580 120.570 0.055 0.000 2.582 29 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 29 I C -0.461 175.687 176.117 0.053 0.000 1.066 29 I CA -0.776 60.559 61.300 0.058 0.000 1.053 29 I CB 2.130 40.149 38.000 0.031 0.000 1.241 29 I HN -0.086 nan 8.210 nan 0.000 0.421 30 S N 4.680 120.423 115.700 0.071 0.000 2.570 30 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 30 S C -1.202 173.436 174.600 0.063 0.000 1.149 30 S CA -0.957 57.283 58.200 0.066 0.000 0.837 30 S CB 2.682 65.933 63.200 0.085 0.000 1.124 30 S HN 0.650 nan 8.310 nan 0.000 0.465 31 K N 0.912 121.335 120.400 0.038 0.000 2.323 31 K HA 0.658 4.978 4.320 -0.000 0.000 0.259 31 K C -1.142 175.474 176.600 0.026 0.000 0.947 31 K CA -0.381 55.911 56.287 0.009 0.000 0.819 31 K CB 1.654 34.145 32.500 -0.015 0.000 1.109 31 K HN 0.664 nan 8.250 nan 0.000 0.429 32 S N 3.891 119.611 115.700 0.033 0.000 2.501 32 S HA 0.546 5.016 4.470 -0.000 0.000 0.301 32 S C -0.547 174.030 174.600 -0.038 0.000 1.096 32 S CA -0.724 57.476 58.200 -0.000 0.000 1.063 32 S CB 0.812 64.093 63.200 0.134 0.000 1.042 32 S HN 0.509 nan 8.310 nan 0.000 0.494 33 I N 2.951 123.444 120.570 -0.127 0.000 2.433 33 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 33 I C -1.316 174.712 176.117 -0.148 0.000 1.001 33 I CA -0.632 60.636 61.300 -0.053 0.000 1.119 33 I CB 1.276 39.253 38.000 -0.038 0.000 1.289 33 I HN 0.587 nan 8.210 nan 0.000 0.438 34 Y N 2.699 123.002 120.300 0.004 0.000 2.468 34 Y HA 0.468 5.017 4.550 -0.000 0.000 0.342 34 Y C 0.548 176.452 175.900 0.006 0.000 1.021 34 Y CA -0.885 57.223 58.100 0.014 0.000 1.079 34 Y CB 2.235 40.708 38.460 0.021 0.000 1.226 34 Y HN 0.474 nan 8.280 nan 0.000 0.460 35 T N -0.814 113.836 114.554 0.161 0.000 2.829 35 T HA 0.722 5.072 4.350 -0.000 0.000 0.282 35 T C -0.380 174.383 174.700 0.105 0.000 0.990 35 T CA -0.602 61.558 62.100 0.100 0.000 1.028 35 T CB 0.538 69.441 68.868 0.059 0.000 0.951 35 T HN 0.656 nan 8.240 nan 0.000 0.460 36 c N 2.243 120.885 118.600 0.070 0.000 2.973 36 c HA 0.601 5.171 4.570 -0.000 0.000 0.329 36 c C 0.515 174.627 174.090 0.037 0.000 1.327 36 c CA -1.133 55.228 56.329 0.053 0.000 1.632 36 c CB 1.309 43.840 42.510 0.035 0.000 2.098 36 c HN 0.949 nan 8.230 nan 0.000 0.469 37 N N 1.605 120.323 118.700 0.030 0.000 2.329 37 N HA 0.074 4.814 4.740 -0.000 0.000 0.237 37 N C 0.001 175.523 175.510 0.021 0.000 1.258 37 N CA 1.186 54.251 53.050 0.024 0.000 0.866 37 N CB -0.094 38.405 38.487 0.021 0.000 1.102 37 N HN 0.710 nan 8.380 nan 0.000 0.440 38 D N 0.575 120.986 120.400 0.018 0.000 2.870 38 D HA -0.190 4.450 4.640 -0.000 0.000 0.228 38 D C -0.798 175.511 176.300 0.016 0.000 1.147 38 D CA 0.461 54.470 54.000 0.016 0.000 0.757 38 D CB -1.525 39.284 40.800 0.016 0.000 1.091 38 D HN 0.671 nan 8.370 nan 0.000 0.429 39 N N -0.405 118.305 118.700 0.017 0.000 2.756 39 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 39 N C -0.447 175.072 175.510 0.016 0.000 1.062 39 N CA 0.970 54.029 53.050 0.016 0.000 0.696 39 N CB -0.563 37.932 38.487 0.013 0.000 0.946 39 N HN 0.560 nan 8.380 nan 0.000 0.548 40 Q N -0.362 119.449 119.800 0.020 0.000 2.351 40 Q HA 0.701 5.041 4.340 -0.000 0.000 0.273 40 Q C 0.152 176.168 176.000 0.026 0.000 1.077 40 Q CA -0.712 55.102 55.803 0.018 0.000 0.843 40 Q CB 2.804 31.551 28.738 0.015 0.000 1.367 40 Q HN 0.036 nan 8.270 nan 0.000 0.449 44 V N 2.823 122.689 119.914 -0.081 0.000 2.623 44 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 44 V C -0.586 175.270 176.094 -0.397 0.000 1.054 44 V CA -0.896 61.210 62.300 -0.324 0.000 0.882 44 V CB 1.701 33.204 31.823 -0.533 0.000 1.002 44 V HN 0.537 nan 8.190 nan 0.000 0.424 45 I N 4.452 124.793 120.570 -0.381 0.000 2.325 45 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 45 I C -0.609 175.295 176.117 -0.356 0.000 1.019 45 I CA -0.485 60.653 61.300 -0.269 0.000 1.302 45 I CB 0.695 38.605 38.000 -0.150 0.000 1.401 45 I HN 0.521 nan 8.210 nan 0.000 0.485 46 Y N 5.056 125.337 120.300 -0.031 0.000 2.330 46 Y HA 0.474 5.024 4.550 -0.000 0.000 0.336 46 Y C 0.283 176.206 175.900 0.037 0.000 1.036 46 Y CA -0.752 57.336 58.100 -0.020 0.000 1.125 46 Y CB 1.751 40.211 38.460 -0.000 0.000 1.194 46 Y HN 0.210 nan 8.280 nan 0.000 0.469 47 V N 3.394 123.464 119.914 0.260 0.000 2.459 47 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 47 V C -0.744 175.503 176.094 0.256 0.000 1.029 47 V CA -0.921 61.520 62.300 0.236 0.000 0.874 47 V CB 1.673 33.651 31.823 0.259 0.000 0.985 47 V HN 0.734 nan 8.190 nan 0.000 0.438 48 N N 2.485 121.292 118.700 0.178 0.000 2.577 48 N HA 0.360 5.100 4.740 -0.000 0.000 0.275 48 N C -0.208 175.368 175.510 0.108 0.000 1.091 48 N CA -0.307 52.820 53.050 0.128 0.000 0.843 48 N CB 1.505 40.044 38.487 0.087 0.000 1.295 48 N HN 0.851 nan 8.380 nan 0.000 0.530 49 T N -0.123 114.505 114.554 0.123 0.000 2.860 49 T HA 0.161 4.511 4.350 -0.000 0.000 0.299 49 T C 1.011 175.748 174.700 0.061 0.000 1.045 49 T CA -0.196 61.964 62.100 0.100 0.000 1.071 49 T CB 0.834 69.778 68.868 0.127 0.000 0.985 49 T HN 0.470 nan 8.240 nan 0.000 0.537 50 E N 1.029 121.258 120.200 0.049 0.000 2.401 50 E HA -0.029 4.321 4.350 -0.000 0.000 0.199 50 E C 1.894 178.510 176.600 0.028 0.000 1.023 50 E CA 0.833 57.253 56.400 0.033 0.000 0.859 50 E CB -0.197 29.520 29.700 0.028 0.000 0.780 50 E HN 0.803 nan 8.360 nan 0.000 0.523 51 A N -0.046 122.794 122.820 0.034 0.000 2.308 51 A HA 0.389 4.709 4.320 -0.000 0.000 0.217 51 A C 1.475 179.069 177.584 0.017 0.000 1.216 51 A CA 0.522 52.574 52.037 0.026 0.000 0.864 51 A CB 0.250 19.269 19.000 0.032 0.000 0.902 51 A HN 0.259 nan 8.150 nan 0.000 0.499 52 G N -0.270 108.540 108.800 0.016 0.000 2.135 52 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.183 52 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.183 52 G C -0.578 174.304 174.900 -0.030 0.000 1.004 52 G CA -0.132 44.965 45.100 -0.005 0.000 0.677 52 G HN 0.368 nan 8.290 nan 0.000 0.512 53 N N 0.862 119.551 118.700 -0.018 0.000 2.419 53 N HA 0.688 5.428 4.740 -0.000 0.000 0.277 53 N C 0.109 175.505 175.510 -0.190 0.000 1.006 53 N CA 0.577 53.557 53.050 -0.117 0.000 0.923 53 N CB 1.753 40.230 38.487 -0.017 0.000 1.140 53 N HN 0.734 nan 8.380 nan 0.000 0.488 54 A N 2.523 125.131 122.820 -0.353 0.000 2.330 54 A HA 0.770 5.090 4.320 -0.000 0.000 0.327 54 A C -1.302 176.087 177.584 -0.323 0.000 1.155 54 A CA -0.414 51.518 52.037 -0.174 0.000 0.803 54 A CB 0.582 19.564 19.000 -0.029 0.000 1.208 54 A HN 0.625 nan 8.150 nan 0.000 0.477 55 Y N -0.171 120.301 120.300 0.287 0.000 2.644 55 Y HA 0.724 5.274 4.550 0.000 0.000 0.338 55 Y C 0.260 176.233 175.900 0.123 0.000 1.119 55 Y CA -0.459 57.795 58.100 0.255 0.000 1.060 55 Y CB 2.286 40.812 38.460 0.109 0.000 1.294 55 Y HN 0.949 nan 8.280 nan 0.000 0.472 56 A N 1.333 124.198 122.820 0.074 0.000 2.475 56 A HA 0.887 5.207 4.320 -0.000 0.000 0.301 56 A C -1.673 175.783 177.584 -0.213 0.000 1.059 56 A CA -0.648 51.197 52.037 -0.320 0.000 0.710 56 A CB 1.095 19.568 19.000 -0.877 0.000 1.288 56 A HN 0.644 nan 8.150 nan 0.000 0.408 57 I N 2.753 123.158 120.570 -0.275 0.000 2.498 57 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 57 I C -0.311 175.650 176.117 -0.261 0.000 1.032 57 I CA -0.544 60.627 61.300 -0.216 0.000 1.073 57 I CB 1.759 39.660 38.000 -0.166 0.000 1.251 57 I HN 0.756 nan 8.210 nan 0.000 0.426 58 I N 1.465 121.884 120.570 -0.251 0.000 3.133 58 I HA 0.730 4.900 4.170 -0.000 0.000 0.311 58 I C -0.363 175.608 176.117 -0.243 0.000 1.072 58 I CA -0.638 60.505 61.300 -0.262 0.000 1.015 58 I CB 2.183 40.000 38.000 -0.305 0.000 1.233 58 I HN 0.459 nan 8.210 nan 0.000 0.473 59 S N 1.808 117.374 115.700 -0.223 0.000 2.659 59 S HA 0.477 4.947 4.470 -0.000 0.000 0.312 59 S C -0.969 173.509 174.600 -0.203 0.000 1.114 59 S CA -0.482 57.605 58.200 -0.188 0.000 1.063 59 S CB 0.770 63.894 63.200 -0.128 0.000 0.996 59 S HN 0.630 nan 8.310 nan 0.000 0.478 60 Q N 2.745 122.416 119.800 -0.216 0.000 2.305 60 Q HA 0.365 4.705 4.340 -0.000 0.000 0.271 60 Q C 0.064 176.040 176.000 -0.040 0.000 1.046 60 Q CA -0.560 55.137 55.803 -0.177 0.000 0.798 60 Q CB 1.910 30.407 28.738 -0.401 0.000 1.286 60 Q HN 0.875 nan 8.270 nan 0.000 0.435 61 V N 2.013 121.931 119.914 0.007 0.000 5.325 61 V HA -0.407 3.713 4.120 -0.000 0.000 0.291 61 V C 0.204 176.314 176.094 0.026 0.000 0.541 61 V CA 1.388 63.714 62.300 0.043 0.000 0.687 61 V CB -2.495 29.390 31.823 0.103 0.000 0.491 61 V HN 1.090 nan 8.190 nan 0.000 1.145 62 N N -1.527 117.169 118.700 -0.006 0.000 2.776 62 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 62 N C 0.101 175.601 175.510 -0.016 0.000 1.112 62 N CA 1.471 54.514 53.050 -0.012 0.000 0.733 62 N CB -0.420 38.069 38.487 0.002 0.000 1.097 62 N HN 0.942 nan 8.380 nan 0.000 0.558 77 N N 1.072 119.644 118.700 -0.214 0.000 2.342 77 N HA 0.690 5.430 4.740 -0.000 0.000 0.293 77 N C -1.546 173.767 175.510 -0.329 0.000 1.026 77 N CA -0.373 52.563 53.050 -0.190 0.000 0.857 77 N CB 1.663 40.034 38.487 -0.193 0.000 1.256 77 N HN 0.607 nan 8.380 nan 0.000 0.484 78 Y N 0.444 120.673 120.300 -0.118 0.000 2.485 78 Y HA 0.406 4.956 4.550 0.000 0.000 0.345 78 Y C -0.071 175.776 175.900 -0.089 0.000 0.998 78 Y CA -0.775 57.288 58.100 -0.062 0.000 1.059 78 Y CB 1.815 40.278 38.460 0.004 0.000 1.234 78 Y HN 0.311 nan 8.280 nan 0.000 0.461 79 E N 1.051 121.316 120.200 0.109 0.000 2.293 79 E HA 0.633 4.983 4.350 -0.000 0.000 0.270 79 E C -1.091 175.574 176.600 0.108 0.000 0.879 79 E CA -1.252 55.189 56.400 0.068 0.000 0.756 79 E CB 2.134 31.847 29.700 0.021 0.000 1.208 79 E HN 0.755 nan 8.360 nan 0.000 0.428 80 A N 2.854 125.745 122.820 0.119 0.000 2.565 80 A HA -0.017 4.303 4.320 -0.000 0.000 0.237 80 A C 0.878 178.532 177.584 0.117 0.000 1.053 80 A CA 0.391 52.504 52.037 0.127 0.000 0.755 80 A CB -0.089 19.025 19.000 0.190 0.000 0.980 80 A HN 0.755 nan 8.150 nan 0.000 0.506 81 I N 0.522 121.157 120.570 0.107 0.000 2.406 81 I HA -0.066 4.104 4.170 -0.000 0.000 0.249 81 I C 0.726 176.906 176.117 0.106 0.000 1.122 81 I CA 0.593 61.955 61.300 0.104 0.000 1.431 81 I CB -0.089 37.970 38.000 0.099 0.000 1.087 81 I HN 0.647 nan 8.210 nan 0.000 0.424 82 D N 1.735 122.216 120.400 0.135 0.000 2.339 82 D HA -0.004 4.636 4.640 -0.000 0.000 0.256 82 D C 0.918 177.339 176.300 0.201 0.000 1.214 82 D CA 0.095 54.206 54.000 0.184 0.000 0.877 82 D CB 0.928 41.898 40.800 0.284 0.000 1.111 82 D HN -0.137 nan 8.370 nan 0.000 0.478 83 K N 3.001 123.467 120.400 0.110 0.000 2.442 83 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 83 K C 0.842 177.451 176.600 0.015 0.000 1.042 83 K CA 0.258 56.583 56.287 0.064 0.000 0.958 83 K CB 0.025 32.545 32.500 0.034 0.000 0.766 83 K HN 0.436 nan 8.250 nan 0.000 0.474 84 N N 0.040 118.730 118.700 -0.015 0.000 2.512 84 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 84 N C -0.095 175.188 175.510 -0.379 0.000 1.073 84 N CA 0.589 53.515 53.050 -0.207 0.000 0.911 84 N CB 0.043 38.354 38.487 -0.293 0.000 0.964 84 N HN 0.203 nan 8.380 nan 0.000 0.447 85 Y N -0.824 119.469 120.300 -0.012 0.000 2.420 85 Y HA 0.277 4.827 4.550 -0.000 0.000 0.334 85 Y C 1.335 177.187 175.900 -0.080 0.000 1.094 85 Y CA -0.744 57.328 58.100 -0.046 0.000 1.126 85 Y CB 1.630 40.136 38.460 0.077 0.000 1.217 85 Y HN -0.119 nan 8.280 nan 0.000 0.462 86 T N -2.556 111.957 114.554 -0.068 0.000 3.182 86 T HA 0.256 4.606 4.350 -0.000 0.000 0.277 86 T C -0.478 174.181 174.700 -0.067 0.000 1.013 86 T CA -0.300 61.758 62.100 -0.070 0.000 0.900 86 T CB -0.773 68.034 68.868 -0.102 0.000 1.098 86 T HN 0.297 nan 8.240 nan 0.000 0.543 87 Y N 2.444 122.801 120.300 0.095 0.000 2.610 87 Y HA 0.436 4.986 4.550 -0.000 0.000 0.332 87 Y C 0.871 176.782 175.900 0.018 0.000 1.201 87 Y CA -0.237 57.894 58.100 0.051 0.000 1.465 87 Y CB 0.506 38.983 38.460 0.028 0.000 1.283 87 Y HN 0.068 nan 8.280 nan 0.000 0.563 88 K N 3.059 123.557 120.400 0.164 0.000 2.468 88 K HA 0.486 4.806 4.320 -0.000 0.000 0.252 88 K C -1.826 174.756 176.600 -0.029 0.000 0.932 88 K CA -1.113 55.173 56.287 -0.001 0.000 0.794 88 K CB 2.394 34.816 32.500 -0.131 0.000 1.241 88 K HN 0.378 nan 8.250 nan 0.000 0.428 89 L N 3.583 124.770 121.223 -0.060 0.000 2.298 89 L HA 0.411 4.751 4.340 -0.000 0.000 0.284 89 L C -1.669 175.191 176.870 -0.018 0.000 1.013 89 L CA -0.290 54.553 54.840 0.005 0.000 0.824 89 L CB 0.403 42.479 42.059 0.029 0.000 1.221 89 L HN 0.458 nan 8.230 nan 0.000 0.418 90 Y N 2.998 123.354 120.300 0.094 0.000 2.335 90 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 90 Y C 0.683 176.633 175.900 0.083 0.000 0.987 90 Y CA -0.413 57.739 58.100 0.086 0.000 1.140 90 Y CB 1.666 40.156 38.460 0.049 0.000 1.173 90 Y HN 0.666 nan 8.280 nan 0.000 0.486 91 T N 0.727 115.429 114.554 0.247 0.000 2.887 91 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 91 T C -0.884 173.906 174.700 0.150 0.000 1.021 91 T CA -1.189 61.028 62.100 0.196 0.000 1.000 91 T CB 1.605 70.617 68.868 0.241 0.000 1.034 91 T HN 0.581 nan 8.240 nan 0.000 0.467 92 K N 2.081 122.557 120.400 0.126 0.000 2.687 92 K HA 0.536 4.856 4.320 -0.000 0.000 0.249 92 K C 0.779 177.430 176.600 0.085 0.000 0.994 92 K CA -0.495 55.845 56.287 0.089 0.000 0.913 92 K CB 1.373 33.915 32.500 0.071 0.000 1.202 92 K HN 1.142 nan 8.250 nan 0.000 0.460 93 G N 3.192 112.032 108.800 0.067 0.000 2.596 93 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.304 93 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.304 93 G C 0.335 175.288 174.900 0.089 0.000 1.189 93 G CA 0.341 45.475 45.100 0.057 0.000 0.986 93 G HN 0.598 nan 8.290 nan 0.000 0.548 94 K N 1.712 122.166 120.400 0.090 0.000 2.410 94 K HA 0.310 4.630 4.320 -0.000 0.000 0.200 94 K C 0.862 177.593 176.600 0.219 0.000 1.023 94 K CA 0.804 57.159 56.287 0.113 0.000 1.149 94 K CB 0.448 32.975 32.500 0.046 0.000 0.859 94 K HN 0.758 nan 8.250 nan 0.000 0.514 95 T N -2.032 112.648 114.554 0.210 0.000 2.942 95 T HA 0.817 5.167 4.350 -0.000 0.000 0.289 95 T C -0.409 174.395 174.700 0.175 0.000 1.044 95 T CA -0.973 61.252 62.100 0.207 0.000 1.023 95 T CB 2.237 71.175 68.868 0.117 0.000 1.123 95 T HN 0.047 nan 8.240 nan 0.000 0.512 96 A N 0.849 123.709 122.820 0.066 0.000 2.610 96 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 96 A C -1.519 176.051 177.584 -0.024 0.000 1.086 96 A CA -1.025 50.994 52.037 -0.031 0.000 0.677 96 A CB 1.383 20.195 19.000 -0.314 0.000 1.278 96 A HN 0.885 nan 8.150 nan 0.000 0.414 97 E N -0.165 120.056 120.200 0.037 0.000 2.331 97 E HA 0.507 4.857 4.350 -0.000 0.000 0.275 97 E C -1.862 174.802 176.600 0.106 0.000 0.895 97 E CA -0.808 55.628 56.400 0.060 0.000 0.753 97 E CB 2.707 32.457 29.700 0.085 0.000 1.216 97 E HN 0.474 nan 8.360 nan 0.000 0.434 98 L N 3.341 124.605 121.223 0.068 0.000 2.313 98 L HA 0.518 4.858 4.340 -0.000 0.000 0.283 98 L C -0.854 176.109 176.870 0.155 0.000 1.013 98 L CA -0.646 54.250 54.840 0.094 0.000 0.816 98 L CB 1.527 43.594 42.059 0.013 0.000 1.236 98 L HN 0.471 nan 8.230 nan 0.000 0.419 99 V N 1.969 122.010 119.914 0.213 0.000 3.113 99 V HA 0.897 5.017 4.120 -0.000 0.000 0.316 99 V C -0.869 175.344 176.094 0.199 0.000 1.125 99 V CA -0.540 61.880 62.300 0.200 0.000 1.026 99 V CB 1.861 33.821 31.823 0.228 0.000 1.080 99 V HN 0.948 nan 8.190 nan 0.000 0.444 100 E N 0.455 120.720 120.200 0.108 0.000 2.429 100 E HA 0.717 5.067 4.350 -0.000 0.000 0.276 100 E C 0.383 176.973 176.600 -0.015 0.000 0.953 100 E CA -0.442 55.949 56.400 -0.016 0.000 0.787 100 E CB 1.607 31.219 29.700 -0.146 0.000 1.307 100 E HN 1.866 nan 8.360 nan 0.000 0.458 101 G N 1.877 110.642 108.800 -0.057 0.000 2.634 101 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.309 101 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.309 101 G C -0.035 174.869 174.900 0.008 0.000 1.265 101 G CA 0.712 45.793 45.100 -0.030 0.000 0.998 101 G HN 0.779 nan 8.290 nan 0.000 0.551 102 D N 2.136 122.543 120.400 0.012 0.000 2.688 102 D HA 0.379 5.019 4.640 -0.000 0.000 0.228 102 D C 0.539 176.863 176.300 0.041 0.000 1.116 102 D CA 0.686 54.701 54.000 0.026 0.000 1.023 102 D CB -0.887 39.922 40.800 0.015 0.000 1.100 102 D HN 0.387 nan 8.370 nan 0.000 0.487 103 D N 0.603 121.046 120.400 0.072 0.000 2.811 103 D HA -0.261 4.378 4.640 -0.000 0.000 0.231 103 D C -0.057 176.279 176.300 0.060 0.000 1.157 103 D CA 0.701 54.757 54.000 0.093 0.000 0.716 103 D CB -0.746 40.095 40.800 0.069 0.000 1.077 103 D HN 0.393 nan 8.370 nan 0.000 0.428 104 K N 1.178 121.609 120.400 0.051 0.000 2.383 104 K HA 0.282 4.602 4.320 -0.000 0.000 0.286 104 K C -2.676 173.961 176.600 0.061 0.000 1.051 104 K CA -1.294 55.018 56.287 0.042 0.000 0.974 104 K CB 0.785 33.301 32.500 0.028 0.000 0.968 104 K HN -0.148 nan 8.250 nan 0.000 0.475 105 P HA -0.022 nan 4.420 nan 0.000 0.271 105 P C -0.272 177.070 177.300 0.069 0.000 1.220 105 P CA -0.284 62.852 63.100 0.060 0.000 0.768 105 P CB 1.153 32.875 31.700 0.037 0.000 0.848 106 V N 3.595 123.561 119.914 0.088 0.000 2.743 106 V HA 0.168 4.288 4.120 -0.000 0.000 0.237 106 V C 0.724 176.852 176.094 0.056 0.000 1.113 106 V CA 0.840 63.196 62.300 0.093 0.000 1.141 106 V CB -0.209 31.708 31.823 0.157 0.000 0.873 106 V HN 0.347 nan 8.190 nan 0.000 0.486 107 L N 0.329 121.578 121.223 0.043 0.000 2.409 107 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 107 L C -0.837 176.044 176.870 0.017 0.000 0.980 107 L CA 0.090 54.941 54.840 0.018 0.000 0.826 107 L CB 2.187 44.239 42.059 -0.011 0.000 1.268 107 L HN 0.104 nan 8.230 nan 0.000 0.407 108 S N 1.181 116.892 115.700 0.018 0.000 2.600 108 S HA 0.410 4.880 4.470 -0.000 0.000 0.300 108 S C 0.079 174.691 174.600 0.020 0.000 1.087 108 S CA -0.657 57.554 58.200 0.019 0.000 0.965 108 S CB 1.628 64.839 63.200 0.018 0.000 1.089 108 S HN 0.705 nan 8.310 nan 0.000 0.496 109 N N 0.236 118.950 118.700 0.022 0.000 2.727 109 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 109 N C -0.798 174.743 175.510 0.051 0.000 1.048 109 N CA 0.221 53.291 53.050 0.033 0.000 0.714 109 N CB -1.808 36.696 38.487 0.028 0.000 0.959 109 N HN 0.629 nan 8.380 nan 0.000 0.544 110 c N 0.550 119.180 118.600 0.049 0.000 2.536 110 c HA 0.697 5.267 4.570 -0.000 0.000 0.396 110 c C 0.931 175.144 174.090 0.204 0.000 1.279 110 c CA -0.351 56.035 56.329 0.095 0.000 2.148 110 c CB 0.463 42.960 42.510 -0.023 0.000 2.584 110 c HN 0.604 nan 8.230 nan 0.000 0.579 111 S N 2.867 118.730 115.700 0.271 0.000 2.541 111 S HA 0.640 5.110 4.470 -0.000 0.000 0.280 111 S C -0.959 173.747 174.600 0.177 0.000 1.112 111 S CA -0.784 57.568 58.200 0.254 0.000 0.925 111 S CB 0.535 63.807 63.200 0.120 0.000 1.067 111 S HN 0.600 nan 8.310 nan 0.000 0.479 112 L N 2.520 123.737 121.223 -0.010 0.000 2.540 112 L HA 0.338 4.678 4.340 -0.000 0.000 0.276 112 L C 1.120 177.910 176.870 -0.134 0.000 1.212 112 L CA 0.040 54.699 54.840 -0.303 0.000 0.893 112 L CB 0.188 42.074 42.059 -0.288 0.000 1.138 112 L HN 1.017 nan 8.230 nan 0.000 0.491 113 A N 0.000 122.735 122.820 -0.142 0.000 2.254 113 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 113 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 113 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486