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 1jri_1_D DATA FIRST_RESID 11 DATA SEQUENCE VQRPLDALGN SLNSPVIIKL KGDREFRGVL KSFDLHMNLV LNDAEELEDG DATA SEQUENCE EVTRRLGTVL IRGDNIVYIS RGK 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 11 V HA 0.000 nan 4.120 nan 0.000 0.000 11 V C 0.000 176.097 176.094 0.004 0.000 0.000 11 V CA 0.000 62.302 62.300 0.003 0.000 0.000 11 V CB 0.000 31.824 31.823 0.002 0.000 0.000 12 Q N 3.921 123.724 119.800 0.006 0.000 2.288 12 Q HA 0.559 4.899 4.340 -0.000 0.000 0.258 12 Q C 0.022 176.025 176.000 0.006 0.000 0.957 12 Q CA -0.651 55.157 55.803 0.009 0.000 0.919 12 Q CB 1.607 30.353 28.738 0.013 0.000 1.185 12 Q HN 0.630 nan 8.270 nan 0.000 0.408 13 R N 2.625 123.129 120.500 0.007 0.000 2.726 13 R HA 0.084 4.424 4.340 -0.000 0.000 0.272 13 R C -1.499 174.800 176.300 -0.001 0.000 1.097 13 R CA -2.081 54.020 56.100 0.003 0.000 1.198 13 R CB -0.711 29.591 30.300 0.004 0.000 1.114 13 R HN 0.456 nan 8.270 nan 0.000 0.550 14 P HA -0.212 nan 4.420 nan 0.000 0.222 14 P C 0.940 178.215 177.300 -0.042 0.000 1.159 14 P CA 1.387 64.471 63.100 -0.026 0.000 0.920 14 P CB 0.111 31.794 31.700 -0.028 0.000 0.793 15 L N -1.448 119.757 121.223 -0.029 0.000 2.622 15 L HA -0.076 4.264 4.340 -0.000 0.000 0.233 15 L C 1.438 178.341 176.870 0.054 0.000 1.156 15 L CA 1.605 56.424 54.840 -0.034 0.000 0.866 15 L CB -1.089 40.990 42.059 0.033 0.000 0.980 15 L HN -0.053 nan 8.230 nan 0.000 0.448 16 D N -0.588 119.842 120.400 0.050 0.000 2.162 16 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 16 D C 2.274 178.610 176.300 0.061 0.000 0.964 16 D CA 1.165 55.213 54.000 0.080 0.000 0.847 16 D CB -0.085 40.744 40.800 0.048 0.000 0.988 16 D HN 0.220 nan 8.370 nan 0.000 0.480 17 A N 0.641 123.470 122.820 0.015 0.000 2.076 17 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 17 A C 2.038 179.615 177.584 -0.011 0.000 1.160 17 A CA 0.896 52.934 52.037 0.001 0.000 0.653 17 A CB -0.487 18.502 19.000 -0.018 0.000 0.801 17 A HN 0.186 nan 8.150 nan 0.000 0.455 18 L N -0.450 120.739 121.223 -0.057 0.000 2.095 18 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 18 L C 2.489 179.435 176.870 0.127 0.000 1.080 18 L CA 1.947 56.685 54.840 -0.170 0.000 0.759 18 L CB -1.143 40.491 42.059 -0.709 0.000 0.914 18 L HN 0.303 nan 8.230 nan 0.000 0.439 19 G N -0.656 108.329 108.800 0.308 0.000 2.469 19 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 19 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 19 G C 1.278 176.283 174.900 0.174 0.000 1.136 19 G CA 1.029 46.334 45.100 0.341 0.000 0.759 19 G HN 0.607 nan 8.290 nan 0.000 0.562 20 N N 0.246 119.011 118.700 0.109 0.000 2.571 20 N HA 0.023 4.763 4.740 -0.000 0.000 0.189 20 N C 1.190 176.738 175.510 0.063 0.000 1.154 20 N CA 0.175 53.266 53.050 0.068 0.000 0.907 20 N CB 0.145 38.658 38.487 0.043 0.000 0.977 20 N HN 0.189 nan 8.380 nan 0.000 0.449 21 S N 0.293 116.044 115.700 0.085 0.000 2.559 21 S HA 0.218 4.688 4.470 -0.000 0.000 0.226 21 S C 0.437 175.092 174.600 0.091 0.000 1.000 21 S CA -0.383 57.859 58.200 0.071 0.000 0.948 21 S CB 0.523 63.753 63.200 0.051 0.000 0.870 21 S HN 0.204 nan 8.310 nan 0.000 0.497 22 L N 2.959 124.253 121.223 0.119 0.000 2.615 22 L HA 0.069 4.409 4.340 -0.000 0.000 0.271 22 L C 0.419 177.326 176.870 0.062 0.000 1.183 22 L CA 0.398 55.300 54.840 0.104 0.000 0.933 22 L CB -0.360 41.749 42.059 0.083 0.000 1.199 22 L HN 0.418 nan 8.230 nan 0.000 0.487 23 N N 0.180 118.914 118.700 0.056 0.000 2.967 23 N HA -0.162 4.578 4.740 -0.000 0.000 0.241 23 N C -0.683 174.850 175.510 0.038 0.000 0.983 23 N CA 0.661 53.735 53.050 0.039 0.000 0.918 23 N CB -0.603 37.901 38.487 0.028 0.000 1.109 23 N HN 0.577 nan 8.380 nan 0.000 0.567 24 S N 0.371 116.098 115.700 0.045 0.000 2.621 24 S HA 0.602 5.072 4.470 -0.000 0.000 0.302 24 S C -2.486 172.139 174.600 0.042 0.000 1.093 24 S CA -1.067 57.156 58.200 0.039 0.000 1.017 24 S CB 2.281 65.504 63.200 0.038 0.000 1.077 24 S HN -0.014 nan 8.310 nan 0.000 0.517 25 P HA 0.329 nan 4.420 nan 0.000 0.275 25 P C -0.757 176.570 177.300 0.045 0.000 1.227 25 P CA -0.272 62.853 63.100 0.042 0.000 0.781 25 P CB 0.773 32.495 31.700 0.036 0.000 0.906 26 V N 0.421 120.367 119.914 0.053 0.000 3.167 26 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 26 V C -0.516 175.623 176.094 0.075 0.000 1.207 26 V CA -1.211 61.124 62.300 0.058 0.000 1.059 26 V CB 2.126 33.980 31.823 0.051 0.000 1.079 26 V HN 0.315 nan 8.190 nan 0.000 0.446 27 I N 2.400 123.025 120.570 0.091 0.000 2.439 27 I HA 0.492 4.662 4.170 -0.000 0.000 0.285 27 I C -1.150 175.036 176.117 0.116 0.000 1.021 27 I CA -0.500 60.870 61.300 0.116 0.000 1.091 27 I CB 1.864 39.950 38.000 0.143 0.000 1.242 27 I HN 0.406 nan 8.210 nan 0.000 0.439 28 I N 5.537 126.162 120.570 0.090 0.000 2.354 28 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 28 I C -0.090 176.003 176.117 -0.040 0.000 0.989 28 I CA -0.820 60.493 61.300 0.021 0.000 1.188 28 I CB 1.455 39.462 38.000 0.012 0.000 1.342 28 I HN 0.476 nan 8.210 nan 0.000 0.457 29 K N 7.299 127.521 120.400 -0.297 0.000 2.339 29 K HA 0.604 4.924 4.320 -0.000 0.000 0.264 29 K C -1.115 175.319 176.600 -0.277 0.000 0.986 29 K CA -0.301 55.726 56.287 -0.434 0.000 0.866 29 K CB 0.857 32.619 32.500 -1.228 0.000 1.103 29 K HN 0.523 nan 8.250 nan 0.000 0.441 30 L N 3.285 124.453 121.223 -0.091 0.000 2.431 30 L HA 0.457 4.797 4.340 -0.000 0.000 0.260 30 L C 0.365 177.206 176.870 -0.048 0.000 1.098 30 L CA -1.165 53.647 54.840 -0.047 0.000 0.800 30 L CB 1.027 43.112 42.059 0.043 0.000 1.210 30 L HN 0.530 nan 8.230 nan 0.000 0.465 31 K N 0.696 121.079 120.400 -0.029 0.000 2.350 31 K HA 0.307 4.627 4.320 -0.000 0.000 0.279 31 K C 0.697 177.296 176.600 -0.003 0.000 1.027 31 K CA 0.538 56.815 56.287 -0.017 0.000 0.969 31 K CB 0.562 33.055 32.500 -0.010 0.000 0.954 31 K HN 0.916 nan 8.250 nan 0.000 0.474 32 G N 2.274 111.073 108.800 -0.002 0.000 2.163 32 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 32 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 32 G C 0.021 174.920 174.900 -0.001 0.000 0.991 32 G CA -0.019 45.083 45.100 0.003 0.000 0.653 32 G HN 0.826 nan 8.290 nan 0.000 0.518 33 D N -1.490 118.904 120.400 -0.010 0.000 3.077 33 D HA -0.189 4.451 4.640 -0.000 0.000 0.217 33 D C 0.800 177.086 176.300 -0.024 0.000 1.162 33 D CA 1.841 55.830 54.000 -0.019 0.000 0.943 33 D CB -0.691 40.103 40.800 -0.010 0.000 1.122 33 D HN 0.961 nan 8.370 nan 0.000 0.413 34 R N 1.083 121.581 120.500 -0.003 0.000 2.543 34 R HA 0.294 4.634 4.340 -0.000 0.000 0.277 34 R C 0.098 176.393 176.300 -0.009 0.000 1.074 34 R CA 0.247 56.336 56.100 -0.017 0.000 1.076 34 R CB 0.761 31.100 30.300 0.066 0.000 0.993 34 R HN 0.087 nan 8.270 nan 0.000 0.459 35 E N 2.549 122.661 120.200 -0.146 0.000 2.256 35 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 35 E C -1.505 174.931 176.600 -0.273 0.000 0.892 35 E CA -0.732 55.617 56.400 -0.086 0.000 0.775 35 E CB 0.998 30.652 29.700 -0.077 0.000 1.207 35 E HN 0.375 nan 8.360 nan 0.000 0.420 36 F N 1.166 121.095 119.950 -0.035 0.000 2.613 36 F HA 0.587 5.114 4.527 0.000 0.000 0.314 36 F C -0.181 175.616 175.800 -0.004 0.000 1.075 36 F CA -0.903 57.087 58.000 -0.017 0.000 0.945 36 F CB 1.767 40.755 39.000 -0.019 0.000 1.310 36 F HN 0.222 nan 8.300 nan 0.000 0.467 37 R N 1.020 121.636 120.500 0.194 0.000 2.725 37 R HA 0.877 5.217 4.340 -0.000 0.000 0.277 37 R C -0.704 175.666 176.300 0.116 0.000 0.987 37 R CA -1.239 54.933 56.100 0.119 0.000 0.901 37 R CB 1.964 32.303 30.300 0.067 0.000 1.207 37 R HN 0.918 nan 8.270 nan 0.000 0.463 38 G N -0.061 108.792 108.800 0.087 0.000 2.316 38 G HA2 0.209 4.169 3.960 -0.000 0.000 0.296 38 G HA3 0.209 4.169 3.960 -0.000 0.000 0.296 38 G C -1.724 173.211 174.900 0.058 0.000 1.399 38 G CA -0.800 44.343 45.100 0.072 0.000 0.833 38 G HN 0.246 nan 8.290 nan 0.000 0.565 39 V N 1.017 120.961 119.914 0.049 0.000 2.455 39 V HA 0.370 4.490 4.120 -0.000 0.000 0.273 39 V C 0.606 176.730 176.094 0.051 0.000 1.045 39 V CA -0.448 61.880 62.300 0.046 0.000 0.976 39 V CB 1.104 32.950 31.823 0.038 0.000 0.993 39 V HN 0.759 nan 8.190 nan 0.000 0.475 40 L N 7.377 128.637 121.223 0.061 0.000 2.477 40 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 40 L C 1.091 178.008 176.870 0.079 0.000 1.157 40 L CA 0.836 55.725 54.840 0.081 0.000 0.889 40 L CB 0.218 42.340 42.059 0.105 0.000 1.158 40 L HN 0.545 nan 8.230 nan 0.000 0.473 41 K N 2.571 123.013 120.400 0.070 0.000 2.329 41 K HA 0.263 4.583 4.320 -0.000 0.000 0.198 41 K C 0.194 176.812 176.600 0.030 0.000 1.085 41 K CA 0.804 57.117 56.287 0.043 0.000 0.961 41 K CB 0.385 32.901 32.500 0.026 0.000 0.971 41 K HN 0.780 nan 8.250 nan 0.000 0.502 42 S N -0.114 115.619 115.700 0.056 0.000 2.611 42 S HA 0.677 5.147 4.470 -0.000 0.000 0.268 42 S C -1.219 173.455 174.600 0.123 0.000 1.156 42 S CA -1.032 57.163 58.200 -0.008 0.000 0.817 42 S CB 1.322 64.490 63.200 -0.052 0.000 1.122 42 S HN 0.170 nan 8.310 nan 0.000 0.466 43 F N -0.802 119.147 119.950 -0.001 0.000 2.744 43 F HA 0.808 5.335 4.527 -0.000 0.000 0.311 43 F C -1.600 174.201 175.800 0.001 0.000 1.144 43 F CA -0.820 57.180 58.000 0.000 0.000 0.938 43 F CB 0.368 39.368 39.000 -0.001 0.000 1.292 43 F HN 0.798 nan 8.300 nan 0.000 0.444 44 D N 1.314 121.903 120.400 0.314 0.000 2.525 44 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 44 D C 0.638 177.064 176.300 0.211 0.000 1.072 44 D CA -0.775 53.337 54.000 0.187 0.000 1.067 44 D CB 0.891 41.768 40.800 0.129 0.000 1.282 44 D HN 0.692 nan 8.370 nan 0.000 0.587 45 L N -0.527 120.710 121.223 0.023 0.000 2.187 45 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 45 L C 1.716 178.477 176.870 -0.181 0.000 1.100 45 L CA 1.055 55.829 54.840 -0.109 0.000 0.765 45 L CB -0.538 41.363 42.059 -0.262 0.000 0.904 45 L HN 0.418 nan 8.230 nan 0.000 0.437 46 H N -1.028 118.078 119.070 0.061 0.000 2.547 46 H HA 0.085 4.641 4.556 0.000 0.000 0.266 46 H C 1.377 176.720 175.328 0.025 0.000 0.988 46 H CA 0.310 56.378 56.048 0.033 0.000 1.147 46 H CB 0.296 30.073 29.762 0.024 0.000 1.365 46 H HN 0.301 nan 8.280 nan 0.000 0.589 47 M N -0.002 119.669 119.600 0.117 0.000 2.939 47 M HA -0.243 4.237 4.480 -0.000 0.000 0.202 47 M C -0.554 175.793 176.300 0.077 0.000 0.592 47 M CA 0.326 55.660 55.300 0.057 0.000 0.749 47 M CB -1.563 31.029 32.600 -0.013 0.000 2.692 47 M HN 0.286 nan 8.290 nan 0.000 0.382 48 N N 1.533 120.307 118.700 0.123 0.000 2.454 48 N HA 0.401 5.141 4.740 -0.000 0.000 0.260 48 N C -0.504 175.066 175.510 0.100 0.000 1.218 48 N CA 0.026 53.125 53.050 0.081 0.000 0.904 48 N CB 0.512 39.050 38.487 0.085 0.000 1.065 48 N HN 0.274 nan 8.380 nan 0.000 0.462 49 L N -0.613 120.642 121.223 0.054 0.000 2.409 49 L HA 0.794 5.134 4.340 -0.000 0.000 0.255 49 L C -1.086 175.802 176.870 0.030 0.000 1.027 49 L CA -1.061 53.828 54.840 0.082 0.000 0.834 49 L CB 1.161 43.276 42.059 0.094 0.000 1.426 49 L HN 0.092 nan 8.230 nan 0.000 0.411 50 V N 1.893 121.835 119.914 0.048 0.000 2.540 50 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 50 V C -0.377 175.733 176.094 0.027 0.000 1.035 50 V CA -0.360 61.952 62.300 0.020 0.000 0.873 50 V CB 1.732 33.566 31.823 0.018 0.000 0.992 50 V HN 0.656 nan 8.190 nan 0.000 0.428 51 L N 4.408 125.638 121.223 0.012 0.000 2.365 51 L HA 0.586 4.926 4.340 -0.000 0.000 0.273 51 L C -0.192 176.696 176.870 0.029 0.000 1.000 51 L CA -0.437 54.419 54.840 0.026 0.000 0.819 51 L CB 2.119 44.195 42.059 0.028 0.000 1.284 51 L HN 0.617 nan 8.230 nan 0.000 0.418 52 N N 1.446 120.167 118.700 0.034 0.000 2.430 52 N HA 0.236 4.976 4.740 -0.000 0.000 0.298 52 N C -1.041 174.492 175.510 0.038 0.000 1.130 52 N CA -0.737 52.332 53.050 0.032 0.000 0.894 52 N CB 1.160 39.663 38.487 0.026 0.000 1.209 52 N HN 0.611 nan 8.380 nan 0.000 0.503 53 D N -0.363 120.059 120.400 0.037 0.000 2.723 53 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 53 D C -0.328 176.004 176.300 0.054 0.000 1.138 53 D CA 0.435 54.458 54.000 0.039 0.000 0.676 53 D CB -1.382 39.438 40.800 0.033 0.000 1.069 53 D HN 0.572 nan 8.370 nan 0.000 0.430 54 A N 0.313 123.174 122.820 0.070 0.000 2.407 54 A HA 0.452 4.772 4.320 -0.000 0.000 0.248 54 A C 0.515 178.165 177.584 0.111 0.000 1.082 54 A CA 0.223 52.327 52.037 0.112 0.000 0.785 54 A CB 0.776 19.859 19.000 0.139 0.000 1.020 54 A HN 0.187 nan 8.150 nan 0.000 0.489 55 E N 0.501 120.776 120.200 0.124 0.000 2.291 55 E HA 0.254 4.604 4.350 -0.000 0.000 0.276 55 E C -1.186 175.386 176.600 -0.046 0.000 0.896 55 E CA -0.501 55.925 56.400 0.043 0.000 0.774 55 E CB 2.112 31.820 29.700 0.013 0.000 1.227 55 E HN 0.786 nan 8.360 nan 0.000 0.413 56 E N 2.949 123.025 120.200 -0.207 0.000 2.301 56 E HA 0.348 4.698 4.350 -0.000 0.000 0.275 56 E C -1.109 175.277 176.600 -0.356 0.000 1.030 56 E CA -0.596 55.432 56.400 -0.620 0.000 0.852 56 E CB 0.810 30.088 29.700 -0.704 0.000 1.060 56 E HN 0.208 nan 8.360 nan 0.000 0.401 57 L N 2.999 124.005 121.223 -0.362 0.000 2.330 57 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 57 L C -0.613 176.158 176.870 -0.164 0.000 1.013 57 L CA -0.421 54.303 54.840 -0.193 0.000 0.816 57 L CB 1.773 43.758 42.059 -0.123 0.000 1.287 57 L HN 0.526 nan 8.230 nan 0.000 0.435 58 E N 1.490 121.628 120.200 -0.103 0.000 2.489 58 E HA 0.227 4.577 4.350 -0.000 0.000 0.232 58 E C -1.193 175.377 176.600 -0.050 0.000 0.990 58 E CA -0.128 56.226 56.400 -0.075 0.000 0.768 58 E CB 0.064 29.726 29.700 -0.063 0.000 1.270 58 E HN 0.441 nan 8.360 nan 0.000 0.423 59 D N 3.640 124.014 120.400 -0.042 0.000 2.740 59 D HA -0.217 4.423 4.640 -0.000 0.000 0.231 59 D C 0.540 176.829 176.300 -0.020 0.000 1.194 59 D CA 1.723 55.709 54.000 -0.024 0.000 0.673 59 D CB -0.772 40.018 40.800 -0.017 0.000 0.995 59 D HN 0.950 nan 8.370 nan 0.000 0.411 60 G N 0.670 109.456 108.800 -0.022 0.000 2.160 60 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 60 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 60 G C 0.086 174.974 174.900 -0.020 0.000 1.008 60 G CA 0.684 45.775 45.100 -0.015 0.000 0.724 60 G HN 0.526 nan 8.290 nan 0.000 0.514 61 E N -0.288 119.893 120.200 -0.032 0.000 2.244 61 E HA 0.541 4.891 4.350 -0.000 0.000 0.260 61 E C 0.362 176.934 176.600 -0.045 0.000 0.884 61 E CA -0.681 55.700 56.400 -0.032 0.000 0.777 61 E CB 1.697 31.380 29.700 -0.028 0.000 1.197 61 E HN 0.309 nan 8.360 nan 0.000 0.416 62 V N 4.114 124.004 119.914 -0.039 0.000 2.584 62 V HA -0.018 4.102 4.120 -0.000 0.000 0.303 62 V C 1.282 177.345 176.094 -0.052 0.000 1.035 62 V CA 1.624 63.895 62.300 -0.048 0.000 1.172 62 V CB 0.947 32.751 31.823 -0.030 0.000 0.896 62 V HN 0.937 nan 8.190 nan 0.000 0.486 63 T N 5.244 119.753 114.554 -0.075 0.000 2.969 63 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 63 T C 0.587 175.253 174.700 -0.057 0.000 1.021 63 T CA 0.020 62.079 62.100 -0.069 0.000 1.003 63 T CB 0.011 68.825 68.868 -0.090 0.000 1.040 63 T HN 0.637 nan 8.240 nan 0.000 0.492 64 R N 0.626 121.090 120.500 -0.060 0.000 2.563 64 R HA 0.374 4.714 4.340 -0.000 0.000 0.262 64 R C -1.780 174.514 176.300 -0.010 0.000 1.128 64 R CA -0.608 55.474 56.100 -0.030 0.000 0.969 64 R CB 1.224 31.508 30.300 -0.027 0.000 1.251 64 R HN 0.099 nan 8.270 nan 0.000 0.442 65 R N 4.519 125.024 120.500 0.008 0.000 2.207 65 R HA 0.304 4.644 4.340 -0.000 0.000 0.334 65 R C 0.472 176.796 176.300 0.040 0.000 1.013 65 R CA -0.210 55.905 56.100 0.024 0.000 0.858 65 R CB 1.030 31.341 30.300 0.017 0.000 1.094 65 R HN 0.516 nan 8.270 nan 0.000 0.457 66 L N 2.113 123.374 121.223 0.065 0.000 2.616 66 L HA 0.216 4.556 4.340 -0.000 0.000 0.229 66 L C 1.438 178.341 176.870 0.054 0.000 1.110 66 L CA 0.363 55.247 54.840 0.072 0.000 0.884 66 L CB 0.080 42.212 42.059 0.122 0.000 1.115 66 L HN 1.038 nan 8.230 nan 0.000 0.481 67 G N 0.590 109.419 108.800 0.048 0.000 2.565 67 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.295 67 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.295 67 G C 0.158 175.080 174.900 0.037 0.000 1.165 67 G CA 0.185 45.307 45.100 0.036 0.000 0.977 67 G HN 0.153 nan 8.290 nan 0.000 0.546 68 T N 0.821 115.391 114.554 0.027 0.000 2.780 68 T HA 0.550 4.900 4.350 -0.000 0.000 0.294 68 T C -0.401 174.308 174.700 0.015 0.000 0.949 68 T CA 0.483 62.595 62.100 0.020 0.000 1.074 68 T CB 1.633 70.509 68.868 0.014 0.000 0.910 68 T HN 1.363 nan 8.240 nan 0.000 0.501 69 V N 5.028 124.945 119.914 0.006 0.000 2.808 69 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 69 V C -1.530 174.539 176.094 -0.041 0.000 1.099 69 V CA -1.070 61.220 62.300 -0.017 0.000 0.920 69 V CB 2.090 33.899 31.823 -0.024 0.000 1.014 69 V HN 0.709 nan 8.190 nan 0.000 0.425 70 L N 7.811 129.005 121.223 -0.048 0.000 2.262 70 L HA 0.648 4.988 4.340 -0.000 0.000 0.288 70 L C -0.649 176.168 176.870 -0.087 0.000 1.035 70 L CA 0.164 54.975 54.840 -0.048 0.000 0.820 70 L CB 0.882 42.925 42.059 -0.027 0.000 1.204 70 L HN 0.565 nan 8.230 nan 0.000 0.424 71 I N 5.557 126.061 120.570 -0.110 0.000 2.312 71 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 71 I C 0.381 176.443 176.117 -0.092 0.000 1.008 71 I CA -0.674 60.531 61.300 -0.158 0.000 1.226 71 I CB 0.781 38.635 38.000 -0.245 0.000 1.371 71 I HN 0.496 nan 8.210 nan 0.000 0.468 72 R N 4.081 124.533 120.500 -0.079 0.000 2.484 72 R HA 0.062 4.402 4.340 -0.000 0.000 0.293 72 R C 1.415 177.691 176.300 -0.039 0.000 1.023 72 R CA 0.151 56.224 56.100 -0.045 0.000 1.037 72 R CB 0.661 30.934 30.300 -0.045 0.000 0.951 72 R HN 0.917 nan 8.270 nan 0.000 0.418 73 G N 2.505 111.301 108.800 -0.006 0.000 2.469 73 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 73 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 73 G C 1.002 175.899 174.900 -0.005 0.000 1.136 73 G CA 1.015 46.116 45.100 0.001 0.000 0.759 73 G HN 0.721 nan 8.290 nan 0.000 0.562 74 D N 0.600 120.999 120.400 -0.002 0.000 2.228 74 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 74 D C 1.992 178.283 176.300 -0.015 0.000 0.988 74 D CA 1.069 55.066 54.000 -0.005 0.000 0.864 74 D CB -0.074 40.719 40.800 -0.012 0.000 0.928 74 D HN 0.291 nan 8.370 nan 0.000 0.469 75 N N -0.314 118.370 118.700 -0.027 0.000 2.398 75 N HA 0.049 4.789 4.740 -0.000 0.000 0.188 75 N C 0.151 175.636 175.510 -0.041 0.000 1.122 75 N CA 0.103 53.135 53.050 -0.031 0.000 0.866 75 N CB 0.734 39.198 38.487 -0.037 0.000 0.970 75 N HN 0.330 nan 8.380 nan 0.000 0.462 76 I N 0.675 121.218 120.570 -0.046 0.000 2.519 76 I HA 0.013 4.183 4.170 -0.000 0.000 0.287 76 I C 1.353 177.440 176.117 -0.050 0.000 1.047 76 I CA -0.281 60.983 61.300 -0.061 0.000 1.381 76 I CB 1.560 39.526 38.000 -0.056 0.000 1.417 76 I HN -0.244 nan 8.210 nan 0.000 0.540 77 V N 5.136 124.996 119.914 -0.089 0.000 2.721 77 V HA 0.067 4.187 4.120 -0.000 0.000 0.236 77 V C -0.369 175.751 176.094 0.044 0.000 1.116 77 V CA 0.618 62.892 62.300 -0.044 0.000 1.148 77 V CB 0.127 31.895 31.823 -0.091 0.000 0.886 77 V HN 0.767 nan 8.190 nan 0.000 0.490 78 Y N -1.625 118.674 120.300 -0.002 0.000 2.625 78 Y HA 0.812 5.362 4.550 -0.000 0.000 0.338 78 Y C -1.259 174.634 175.900 -0.012 0.000 1.123 78 Y CA -2.485 55.608 58.100 -0.012 0.000 1.046 78 Y CB 1.102 39.558 38.460 -0.007 0.000 1.299 78 Y HN -0.001 nan 8.280 nan 0.000 0.464 79 I N 2.759 123.517 120.570 0.314 0.000 2.533 79 I HA 0.629 4.799 4.170 -0.000 0.000 0.290 79 I C -0.725 175.507 176.117 0.191 0.000 1.056 79 I CA -0.722 60.693 61.300 0.192 0.000 1.057 79 I CB 2.348 40.369 38.000 0.035 0.000 1.240 79 I HN 0.828 nan 8.210 nan 0.000 0.423 80 S N 4.773 120.585 115.700 0.186 0.000 2.634 80 S HA 0.700 5.170 4.470 -0.000 0.000 0.296 80 S C -0.450 174.187 174.600 0.062 0.000 1.104 80 S CA -1.124 57.129 58.200 0.089 0.000 0.920 80 S CB 1.815 65.058 63.200 0.072 0.000 1.111 80 S HN 0.528 nan 8.310 nan 0.000 0.493 81 R N 0.092 120.611 120.500 0.031 0.000 2.643 81 R HA 0.542 4.882 4.340 -0.000 0.000 0.270 81 R C 0.870 177.191 176.300 0.035 0.000 1.061 81 R CA 0.471 56.588 56.100 0.028 0.000 1.107 81 R CB 0.240 30.549 30.300 0.015 0.000 0.999 81 R HN 0.854 nan 8.270 nan 0.000 0.460 82 G N 1.057 109.879 108.800 0.036 0.000 2.601 82 G HA2 0.386 4.346 3.960 -0.000 0.000 0.317 82 G HA3 0.386 4.346 3.960 -0.000 0.000 0.317 82 G C -0.777 174.139 174.900 0.028 0.000 1.246 82 G CA -0.704 44.419 45.100 0.037 0.000 1.012 82 G HN 0.381 nan 8.290 nan 0.000 0.494 83 K N 0.000 120.416 120.400 0.026 0.000 2.780 83 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 83 K CA 0.000 56.299 56.287 0.020 0.000 0.838 83 K CB 0.000 32.511 32.500 0.018 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543