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_G DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISRGKL 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.093 176.094 -0.001 0.000 0.000 9 V CA 0.000 62.298 62.300 -0.003 0.000 0.000 9 V CB 0.000 31.818 31.823 -0.008 0.000 0.000 10 N N 2.131 120.833 118.700 0.002 0.000 2.365 10 N HA -0.011 4.729 4.740 -0.000 0.000 0.265 10 N C 1.314 176.824 175.510 0.001 0.000 1.288 10 N CA 0.881 53.932 53.050 0.003 0.000 0.869 10 N CB 1.744 40.235 38.487 0.007 0.000 1.071 10 N HN 0.959 nan 8.380 nan 0.000 0.480 11 V N 1.778 121.692 119.914 -0.001 0.000 3.284 11 V HA -0.178 3.942 4.120 -0.000 0.000 0.273 11 V C 1.058 177.151 176.094 -0.001 0.000 1.178 11 V CA 1.515 63.813 62.300 -0.002 0.000 1.177 11 V CB -0.686 31.136 31.823 -0.002 0.000 0.793 11 V HN 0.691 nan 8.190 nan 0.000 0.536 12 Q N -0.158 119.642 119.800 0.000 0.000 2.140 12 Q HA 0.377 4.717 4.340 -0.000 0.000 0.227 12 Q C 0.338 176.339 176.000 0.003 0.000 0.798 12 Q CA -0.139 55.664 55.803 0.001 0.000 0.987 12 Q CB 0.771 29.510 28.738 0.001 0.000 1.161 12 Q HN 0.620 nan 8.270 nan 0.000 0.480 13 R N 0.838 121.340 120.500 0.004 0.000 2.664 13 R HA 0.236 4.576 4.340 -0.000 0.000 0.281 13 R C -2.322 173.981 176.300 0.005 0.000 1.383 13 R CA -1.498 54.608 56.100 0.010 0.000 1.563 13 R CB 0.754 31.064 30.300 0.017 0.000 1.131 13 R HN -0.016 nan 8.270 nan 0.000 0.599 14 P HA -0.128 nan 4.420 nan 0.000 0.215 14 P C 1.152 178.434 177.300 -0.030 0.000 1.157 14 P CA 0.943 64.034 63.100 -0.014 0.000 0.863 14 P CB 0.262 31.955 31.700 -0.011 0.000 0.787 15 L N -0.735 120.480 121.223 -0.014 0.000 2.351 15 L HA -0.230 4.110 4.340 -0.000 0.000 0.220 15 L C 1.807 178.644 176.870 -0.055 0.000 1.127 15 L CA 1.229 56.049 54.840 -0.034 0.000 0.786 15 L CB -0.973 41.143 42.059 0.094 0.000 0.914 15 L HN 0.016 nan 8.230 nan 0.000 0.443 16 D N 0.504 120.905 120.400 0.003 0.000 2.116 16 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 16 D C 2.236 178.508 176.300 -0.047 0.000 0.998 16 D CA 1.573 55.585 54.000 0.021 0.000 0.836 16 D CB -0.050 40.762 40.800 0.020 0.000 0.951 16 D HN 0.312 nan 8.370 nan 0.000 0.449 17 A N -0.000 122.774 122.820 -0.076 0.000 2.084 17 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 17 A C 2.246 179.725 177.584 -0.176 0.000 1.161 17 A CA 0.994 52.974 52.037 -0.094 0.000 0.653 17 A CB -0.656 18.298 19.000 -0.076 0.000 0.802 17 A HN 0.282 nan 8.150 nan 0.000 0.457 18 L N -1.346 119.666 121.223 -0.351 0.000 2.095 18 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 18 L C 2.831 179.398 176.870 -0.504 0.000 1.080 18 L CA 0.913 55.360 54.840 -0.655 0.000 0.759 18 L CB -0.765 40.435 42.059 -1.431 0.000 0.914 18 L HN 0.476 nan 8.230 nan 0.000 0.439 19 G N -0.212 108.435 108.800 -0.254 0.000 2.450 19 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 19 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 19 G C 1.256 176.201 174.900 0.075 0.000 1.130 19 G CA 0.926 46.136 45.100 0.183 0.000 0.760 19 G HN 0.476 nan 8.290 nan 0.000 0.557 20 N N -0.024 118.675 118.700 -0.003 0.000 2.494 20 N HA -0.001 4.738 4.740 -0.000 0.000 0.182 20 N C 1.364 176.871 175.510 -0.005 0.000 1.076 20 N CA 0.323 53.374 53.050 0.002 0.000 0.908 20 N CB 0.148 38.628 38.487 -0.012 0.000 0.967 20 N HN 0.183 nan 8.380 nan 0.000 0.449 21 S N 0.468 116.150 115.700 -0.029 0.000 2.557 21 S HA 0.221 4.691 4.470 -0.000 0.000 0.223 21 S C 0.512 175.121 174.600 0.015 0.000 0.969 21 S CA -0.292 57.897 58.200 -0.019 0.000 0.927 21 S CB 0.434 63.604 63.200 -0.049 0.000 0.806 21 S HN 0.204 nan 8.310 nan 0.000 0.489 22 L N 2.647 123.902 121.223 0.053 0.000 2.514 22 L HA 0.035 4.375 4.340 -0.000 0.000 0.280 22 L C 0.539 177.445 176.870 0.060 0.000 1.223 22 L CA 0.029 54.925 54.840 0.093 0.000 0.864 22 L CB -0.003 42.136 42.059 0.134 0.000 1.118 22 L HN 0.324 nan 8.230 nan 0.000 0.494 23 N N 0.189 118.924 118.700 0.058 0.000 2.713 23 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 23 N C -0.133 175.397 175.510 0.033 0.000 1.117 23 N CA 1.295 54.370 53.050 0.042 0.000 0.770 23 N CB -0.805 37.704 38.487 0.037 0.000 1.137 23 N HN 0.587 nan 8.380 nan 0.000 0.566 24 S N 0.536 116.254 115.700 0.031 0.000 2.503 24 S HA 0.525 4.995 4.470 -0.000 0.000 0.301 24 S C -2.500 172.115 174.600 0.024 0.000 1.087 24 S CA -1.398 56.816 58.200 0.023 0.000 1.042 24 S CB 1.929 65.139 63.200 0.017 0.000 1.043 24 S HN -0.047 nan 8.310 nan 0.000 0.489 25 P HA 0.213 nan 4.420 nan 0.000 0.268 25 P C -0.656 176.661 177.300 0.028 0.000 1.204 25 P CA -0.162 62.954 63.100 0.027 0.000 0.768 25 P CB 0.599 32.314 31.700 0.025 0.000 0.842 26 V N 1.030 120.964 119.914 0.034 0.000 3.130 26 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 26 V C -0.306 175.820 176.094 0.054 0.000 1.158 26 V CA -1.242 61.080 62.300 0.038 0.000 1.029 26 V CB 2.129 33.967 31.823 0.026 0.000 1.057 26 V HN 0.302 nan 8.190 nan 0.000 0.436 27 I N 2.970 123.581 120.570 0.069 0.000 2.378 27 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 27 I C -0.981 175.176 176.117 0.067 0.000 0.992 27 I CA -0.576 60.773 61.300 0.082 0.000 1.154 27 I CB 1.771 39.839 38.000 0.113 0.000 1.315 27 I HN 0.411 nan 8.210 nan 0.000 0.448 28 I N 5.516 126.112 120.570 0.043 0.000 2.389 28 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 28 I C -0.196 175.858 176.117 -0.104 0.000 0.999 28 I CA -0.903 60.382 61.300 -0.025 0.000 1.129 28 I CB 1.364 39.364 38.000 0.000 0.000 1.288 28 I HN 0.463 nan 8.210 nan 0.000 0.444 29 K N 6.289 126.454 120.400 -0.391 0.000 2.183 29 K HA 0.687 5.007 4.320 -0.000 0.000 0.274 29 K C -0.954 175.493 176.600 -0.255 0.000 1.009 29 K CA -0.207 55.797 56.287 -0.472 0.000 0.888 29 K CB 1.118 32.882 32.500 -1.226 0.000 1.078 29 K HN 0.527 nan 8.250 nan 0.000 0.459 30 L N 2.883 124.052 121.223 -0.090 0.000 2.304 30 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 30 L C 0.139 176.995 176.870 -0.024 0.000 1.010 30 L CA -1.271 53.546 54.840 -0.039 0.000 0.813 30 L CB 1.555 43.634 42.059 0.034 0.000 1.315 30 L HN 0.528 nan 8.230 nan 0.000 0.445 31 K N 0.396 120.789 120.400 -0.012 0.000 2.414 31 K HA 0.259 4.579 4.320 -0.000 0.000 0.272 31 K C 0.691 177.299 176.600 0.013 0.000 0.993 31 K CA 0.830 57.118 56.287 0.001 0.000 0.964 31 K CB 0.274 32.776 32.500 0.004 0.000 0.925 31 K HN 0.880 nan 8.250 nan 0.000 0.487 32 G N 2.262 111.070 108.800 0.014 0.000 2.132 32 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.228 32 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.228 32 G C 0.068 174.977 174.900 0.015 0.000 1.000 32 G CA 0.158 45.268 45.100 0.017 0.000 0.693 32 G HN 0.888 nan 8.290 nan 0.000 0.515 33 D N -1.120 119.286 120.400 0.011 0.000 2.811 33 D HA -0.193 4.447 4.640 -0.000 0.000 0.231 33 D C 0.883 177.183 176.300 -0.001 0.000 1.157 33 D CA 1.738 55.741 54.000 0.006 0.000 0.716 33 D CB -0.481 40.325 40.800 0.009 0.000 1.077 33 D HN 0.881 nan 8.370 nan 0.000 0.428 34 R N 0.350 120.860 120.500 0.017 0.000 2.536 34 R HA 0.608 4.948 4.340 -0.000 0.000 0.279 34 R C 0.403 176.728 176.300 0.042 0.000 1.001 34 R CA -0.532 55.585 56.100 0.029 0.000 1.027 34 R CB 1.556 31.929 30.300 0.121 0.000 1.096 34 R HN 0.313 nan 8.270 nan 0.000 0.502 35 E N 1.416 121.587 120.200 -0.049 0.000 2.393 35 E HA 0.511 4.861 4.350 -0.000 0.000 0.273 35 E C -1.584 174.914 176.600 -0.170 0.000 0.918 35 E CA -0.596 55.797 56.400 -0.012 0.000 0.773 35 E CB 1.397 31.061 29.700 -0.061 0.000 1.275 35 E HN 0.261 nan 8.360 nan 0.000 0.451 36 F N 0.642 120.561 119.950 -0.051 0.000 2.619 36 F HA 0.550 5.077 4.527 -0.000 0.000 0.308 36 F C -0.230 175.557 175.800 -0.021 0.000 1.097 36 F CA -0.736 57.245 58.000 -0.030 0.000 0.953 36 F CB 2.108 41.090 39.000 -0.029 0.000 1.287 36 F HN 0.293 nan 8.300 nan 0.000 0.446 37 R N 0.688 121.278 120.500 0.151 0.000 2.795 37 R HA 0.900 5.240 4.340 -0.000 0.000 0.275 37 R C -0.519 175.838 176.300 0.095 0.000 0.981 37 R CA -1.257 54.899 56.100 0.093 0.000 0.917 37 R CB 2.536 32.864 30.300 0.046 0.000 1.202 37 R HN 0.929 nan 8.270 nan 0.000 0.469 38 G N 0.119 108.962 108.800 0.071 0.000 2.321 38 G HA2 0.269 4.229 3.960 -0.000 0.000 0.296 38 G HA3 0.269 4.229 3.960 -0.000 0.000 0.296 38 G C -1.828 173.100 174.900 0.048 0.000 1.287 38 G CA -0.692 44.444 45.100 0.061 0.000 0.846 38 G HN 0.291 nan 8.290 nan 0.000 0.508 39 V N 0.972 120.911 119.914 0.043 0.000 2.350 39 V HA 0.446 4.566 4.120 -0.000 0.000 0.276 39 V C 0.344 176.464 176.094 0.044 0.000 1.028 39 V CA -0.635 61.688 62.300 0.039 0.000 0.860 39 V CB 1.129 32.972 31.823 0.034 0.000 0.990 39 V HN 0.727 nan 8.190 nan 0.000 0.453 40 L N 6.612 127.863 121.223 0.047 0.000 2.584 40 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 40 L C 1.154 178.073 176.870 0.081 0.000 1.195 40 L CA 0.967 55.846 54.840 0.065 0.000 0.920 40 L CB 0.180 42.273 42.059 0.056 0.000 1.173 40 L HN 0.515 nan 8.230 nan 0.000 0.489 41 K N 1.972 122.425 120.400 0.087 0.000 2.399 41 K HA 0.301 4.620 4.320 -0.000 0.000 0.196 41 K C -0.162 176.490 176.600 0.087 0.000 1.117 41 K CA 0.775 57.106 56.287 0.074 0.000 0.965 41 K CB 0.406 32.934 32.500 0.046 0.000 0.983 41 K HN 0.781 nan 8.250 nan 0.000 0.531 42 S N -0.249 115.528 115.700 0.128 0.000 2.614 42 S HA 0.593 5.063 4.470 -0.000 0.000 0.280 42 S C -1.112 173.600 174.600 0.186 0.000 1.111 42 S CA -1.132 57.124 58.200 0.093 0.000 0.847 42 S CB 0.651 63.841 63.200 -0.016 0.000 1.079 42 S HN 0.093 nan 8.310 nan 0.000 0.452 43 F N -0.431 119.522 119.950 0.006 0.000 2.686 43 F HA 0.931 5.458 4.527 -0.000 0.000 0.311 43 F C -1.097 174.711 175.800 0.014 0.000 1.128 43 F CA -0.799 57.206 58.000 0.009 0.000 0.946 43 F CB 0.561 39.566 39.000 0.007 0.000 1.336 43 F HN 0.789 nan 8.300 nan 0.000 0.457 44 D N 0.671 121.106 120.400 0.058 0.000 2.687 44 D HA 0.270 4.910 4.640 -0.000 0.000 0.264 44 D C 0.827 177.188 176.300 0.102 0.000 1.091 44 D CA -0.784 53.203 54.000 -0.021 0.000 1.123 44 D CB 0.705 41.522 40.800 0.029 0.000 1.407 44 D HN 0.835 nan 8.370 nan 0.000 0.591 45 L N -0.514 120.716 121.223 0.011 0.000 2.089 45 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 45 L C 1.198 177.971 176.870 -0.162 0.000 1.079 45 L CA 1.819 56.598 54.840 -0.101 0.000 0.758 45 L CB -0.370 41.535 42.059 -0.256 0.000 0.891 45 L HN 0.447 nan 8.230 nan 0.000 0.433 46 H N -1.197 117.905 119.070 0.052 0.000 2.533 46 H HA 0.181 4.737 4.556 -0.000 0.000 0.271 46 H C 0.788 176.147 175.328 0.052 0.000 1.000 46 H CA 0.364 56.437 56.048 0.042 0.000 1.149 46 H CB 0.214 29.989 29.762 0.022 0.000 1.375 46 H HN 0.234 nan 8.280 nan 0.000 0.582 47 M N 0.044 119.750 119.600 0.176 0.000 2.879 47 M HA -0.216 4.264 4.480 -0.000 0.000 0.210 47 M C -0.960 175.414 176.300 0.123 0.000 0.550 47 M CA 0.054 55.442 55.300 0.147 0.000 0.732 47 M CB -0.869 31.780 32.600 0.082 0.000 2.662 47 M HN 0.317 nan 8.290 nan 0.000 0.516 48 N N 1.640 120.421 118.700 0.136 0.000 2.520 48 N HA 0.645 5.385 4.740 -0.000 0.000 0.273 48 N C -0.458 175.111 175.510 0.099 0.000 1.155 48 N CA 0.326 53.422 53.050 0.077 0.000 0.967 48 N CB 0.797 39.318 38.487 0.057 0.000 1.092 48 N HN 0.372 nan 8.380 nan 0.000 0.457 49 L N 0.252 121.508 121.223 0.055 0.000 2.283 49 L HA 0.695 5.035 4.340 -0.000 0.000 0.259 49 L C -0.481 176.409 176.870 0.032 0.000 1.027 49 L CA -1.174 53.712 54.840 0.076 0.000 0.828 49 L CB 1.817 43.909 42.059 0.055 0.000 1.380 49 L HN 0.023 nan 8.230 nan 0.000 0.425 50 V N 2.306 122.248 119.914 0.047 0.000 2.447 50 V HA 0.451 4.570 4.120 -0.000 0.000 0.292 50 V C -0.370 175.745 176.094 0.035 0.000 1.021 50 V CA -0.279 62.036 62.300 0.025 0.000 0.850 50 V CB 1.786 33.623 31.823 0.023 0.000 1.005 50 V HN 0.469 nan 8.190 nan 0.000 0.426 51 L N 3.893 125.130 121.223 0.023 0.000 2.325 51 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 51 L C -0.253 176.637 176.870 0.034 0.000 1.023 51 L CA -0.556 54.305 54.840 0.034 0.000 0.811 51 L CB 1.981 44.062 42.059 0.038 0.000 1.249 51 L HN 0.519 nan 8.230 nan 0.000 0.431 52 N N 0.502 119.224 118.700 0.037 0.000 2.405 52 N HA 0.246 4.986 4.740 -0.000 0.000 0.299 52 N C -0.587 174.944 175.510 0.036 0.000 1.075 52 N CA -0.265 52.804 53.050 0.033 0.000 0.884 52 N CB 1.227 39.731 38.487 0.029 0.000 1.194 52 N HN 0.517 nan 8.380 nan 0.000 0.491 53 D N -0.450 119.971 120.400 0.034 0.000 2.746 53 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 53 D C -0.795 175.533 176.300 0.045 0.000 1.129 53 D CA 0.794 54.815 54.000 0.034 0.000 0.691 53 D CB -0.672 40.145 40.800 0.028 0.000 1.077 53 D HN 0.635 nan 8.370 nan 0.000 0.432 54 A N 0.614 123.470 122.820 0.060 0.000 2.332 54 A HA 0.617 4.937 4.320 -0.000 0.000 0.258 54 A C 0.357 177.994 177.584 0.089 0.000 1.087 54 A CA 0.101 52.194 52.037 0.093 0.000 0.802 54 A CB 0.739 19.815 19.000 0.128 0.000 1.042 54 A HN 0.274 nan 8.150 nan 0.000 0.489 55 E N 0.108 120.367 120.200 0.097 0.000 2.335 55 E HA 0.299 4.649 4.350 -0.000 0.000 0.280 55 E C -1.270 175.284 176.600 -0.077 0.000 0.918 55 E CA -0.582 55.831 56.400 0.022 0.000 0.765 55 E CB 2.081 31.777 29.700 -0.006 0.000 1.218 55 E HN 0.772 nan 8.360 nan 0.000 0.425 56 E N 2.765 122.826 120.200 -0.232 0.000 2.266 56 E HA 0.404 4.754 4.350 -0.000 0.000 0.277 56 E C -1.226 175.138 176.600 -0.394 0.000 1.018 56 E CA -0.538 55.470 56.400 -0.654 0.000 0.840 56 E CB 0.748 30.039 29.700 -0.682 0.000 1.082 56 E HN 0.218 nan 8.360 nan 0.000 0.395 57 L N 2.874 123.850 121.223 -0.412 0.000 2.323 57 L HA 0.511 4.851 4.340 -0.000 0.000 0.265 57 L C -0.766 175.994 176.870 -0.183 0.000 1.012 57 L CA -0.442 54.267 54.840 -0.217 0.000 0.820 57 L CB 2.132 44.107 42.059 -0.140 0.000 1.334 57 L HN 0.641 nan 8.230 nan 0.000 0.427 58 E N 0.702 120.834 120.200 -0.113 0.000 2.307 58 E HA 0.211 4.561 4.350 -0.000 0.000 0.280 58 E C -1.206 175.363 176.600 -0.051 0.000 0.900 58 E CA -0.293 56.058 56.400 -0.080 0.000 0.790 58 E CB 1.437 31.091 29.700 -0.076 0.000 1.261 58 E HN 0.628 nan 8.360 nan 0.000 0.405 59 D N 2.389 122.767 120.400 -0.036 0.000 3.059 59 D HA -0.222 4.418 4.640 -0.000 0.000 0.220 59 D C 0.707 176.995 176.300 -0.019 0.000 1.169 59 D CA 2.291 56.278 54.000 -0.021 0.000 0.902 59 D CB -1.007 39.781 40.800 -0.020 0.000 1.116 59 D HN 0.967 nan 8.370 nan 0.000 0.417 60 G N -0.574 108.211 108.800 -0.026 0.000 2.175 60 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 60 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 60 G C -0.108 174.776 174.900 -0.026 0.000 0.982 60 G CA 0.571 45.659 45.100 -0.020 0.000 0.641 60 G HN 0.796 nan 8.290 nan 0.000 0.527 61 E N 0.559 120.738 120.200 -0.035 0.000 2.212 61 E HA 0.654 5.004 4.350 -0.000 0.000 0.268 61 E C 0.014 176.583 176.600 -0.052 0.000 0.902 61 E CA -1.124 55.255 56.400 -0.035 0.000 0.779 61 E CB 2.688 32.371 29.700 -0.028 0.000 1.172 61 E HN 0.160 nan 8.360 nan 0.000 0.409 62 V N 3.065 122.950 119.914 -0.048 0.000 2.644 62 V HA -0.085 4.035 4.120 -0.000 0.000 0.305 62 V C 0.761 176.816 176.094 -0.064 0.000 1.053 62 V CA 0.899 63.162 62.300 -0.061 0.000 1.186 62 V CB 0.744 32.541 31.823 -0.043 0.000 0.895 62 V HN 0.935 nan 8.190 nan 0.000 0.490 63 T N 4.604 119.104 114.554 -0.090 0.000 2.969 63 T HA 0.238 4.588 4.350 -0.000 0.000 0.250 63 T C 0.542 175.202 174.700 -0.067 0.000 1.021 63 T CA 0.147 62.198 62.100 -0.082 0.000 1.003 63 T CB 0.070 68.869 68.868 -0.115 0.000 1.040 63 T HN 0.676 nan 8.240 nan 0.000 0.492 64 R N 0.531 120.989 120.500 -0.071 0.000 2.833 64 R HA 0.321 4.661 4.340 -0.000 0.000 0.259 64 R C -2.134 174.150 176.300 -0.026 0.000 1.047 64 R CA -0.638 55.438 56.100 -0.040 0.000 0.916 64 R CB 1.114 31.393 30.300 -0.036 0.000 1.259 64 R HN -0.001 nan 8.270 nan 0.000 0.482 65 R N 3.584 124.083 120.500 -0.002 0.000 2.295 65 R HA 0.377 4.716 4.340 -0.000 0.000 0.324 65 R C 0.391 176.710 176.300 0.032 0.000 0.968 65 R CA -0.273 55.835 56.100 0.014 0.000 0.837 65 R CB 1.105 31.411 30.300 0.010 0.000 1.133 65 R HN 0.491 nan 8.270 nan 0.000 0.450 66 L N 1.757 123.013 121.223 0.055 0.000 2.701 66 L HA 0.324 4.663 4.340 -0.000 0.000 0.238 66 L C 1.226 178.127 176.870 0.052 0.000 1.106 66 L CA 0.163 55.043 54.840 0.067 0.000 0.898 66 L CB 0.119 42.249 42.059 0.118 0.000 1.188 66 L HN 0.978 nan 8.230 nan 0.000 0.508 67 G N 0.733 109.561 108.800 0.046 0.000 2.552 67 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 67 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 67 G C 0.011 174.934 174.900 0.038 0.000 1.234 67 G CA -0.080 45.041 45.100 0.035 0.000 0.944 67 G HN 0.069 nan 8.290 nan 0.000 0.568 68 T N 0.682 115.253 114.554 0.027 0.000 2.799 68 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 68 T C 0.050 174.761 174.700 0.018 0.000 0.947 68 T CA 0.718 62.832 62.100 0.023 0.000 1.141 68 T CB 0.998 69.876 68.868 0.016 0.000 0.891 68 T HN 1.409 nan 8.240 nan 0.000 0.533 69 V N 5.373 125.295 119.914 0.014 0.000 2.962 69 V HA 0.734 4.854 4.120 -0.000 0.000 0.313 69 V C -1.383 174.695 176.094 -0.026 0.000 1.099 69 V CA -1.141 61.156 62.300 -0.005 0.000 0.971 69 V CB 2.184 34.003 31.823 -0.006 0.000 1.028 69 V HN 0.699 nan 8.190 nan 0.000 0.430 70 L N 6.970 128.169 121.223 -0.039 0.000 2.280 70 L HA 0.658 4.998 4.340 -0.000 0.000 0.287 70 L C -0.761 176.062 176.870 -0.079 0.000 1.023 70 L CA 0.208 55.022 54.840 -0.043 0.000 0.819 70 L CB 0.940 42.981 42.059 -0.030 0.000 1.212 70 L HN 0.574 nan 8.230 nan 0.000 0.420 71 I N 5.172 125.685 120.570 -0.094 0.000 2.359 71 I HA 0.425 4.595 4.170 -0.000 0.000 0.294 71 I C 0.281 176.347 176.117 -0.086 0.000 0.987 71 I CA -0.721 60.494 61.300 -0.142 0.000 1.225 71 I CB 1.109 38.983 38.000 -0.210 0.000 1.366 71 I HN 0.521 nan 8.210 nan 0.000 0.466 72 R N 4.001 124.449 120.500 -0.086 0.000 2.347 72 R HA 0.160 4.500 4.340 -0.000 0.000 0.304 72 R C 1.310 177.587 176.300 -0.038 0.000 1.072 72 R CA -0.023 56.045 56.100 -0.052 0.000 0.980 72 R CB 0.868 31.134 30.300 -0.055 0.000 0.986 72 R HN 0.926 nan 8.270 nan 0.000 0.448 73 G N 2.407 111.209 108.800 0.003 0.000 2.469 73 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.219 73 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.219 73 G C 1.035 175.943 174.900 0.013 0.000 1.150 73 G CA 1.193 46.307 45.100 0.025 0.000 0.763 73 G HN 0.741 nan 8.290 nan 0.000 0.561 74 D N 0.798 121.206 120.400 0.012 0.000 2.239 74 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 74 D C 2.055 178.351 176.300 -0.006 0.000 0.993 74 D CA 1.269 55.274 54.000 0.008 0.000 0.874 74 D CB -0.193 40.607 40.800 -0.000 0.000 0.922 74 D HN 0.317 nan 8.370 nan 0.000 0.464 75 N N -0.270 118.415 118.700 -0.024 0.000 2.446 75 N HA 0.013 4.753 4.740 -0.000 0.000 0.179 75 N C 0.331 175.818 175.510 -0.038 0.000 1.054 75 N CA 0.130 53.161 53.050 -0.032 0.000 0.905 75 N CB 0.473 38.928 38.487 -0.053 0.000 0.973 75 N HN 0.343 nan 8.380 nan 0.000 0.448 76 I N 1.082 121.628 120.570 -0.039 0.000 2.588 76 I HA -0.049 4.121 4.170 -0.000 0.000 0.283 76 I C 1.419 177.520 176.117 -0.028 0.000 1.119 76 I CA -0.209 61.062 61.300 -0.048 0.000 1.419 76 I CB 1.324 39.302 38.000 -0.036 0.000 1.394 76 I HN -0.220 nan 8.210 nan 0.000 0.562 77 V N 6.003 125.881 119.914 -0.060 0.000 2.690 77 V HA 0.049 4.168 4.120 -0.000 0.000 0.240 77 V C -0.296 175.855 176.094 0.096 0.000 1.078 77 V CA 0.677 62.974 62.300 -0.004 0.000 1.102 77 V CB -0.097 31.701 31.823 -0.041 0.000 0.800 77 V HN 0.792 nan 8.190 nan 0.000 0.479 78 Y N -2.140 118.166 120.300 0.010 0.000 2.656 78 Y HA 0.762 5.312 4.550 -0.000 0.000 0.334 78 Y C -1.416 174.484 175.900 -0.000 0.000 1.179 78 Y CA -2.267 55.834 58.100 0.001 0.000 1.050 78 Y CB 1.003 39.464 38.460 0.001 0.000 1.308 78 Y HN -0.055 nan 8.280 nan 0.000 0.456 79 I N 2.585 123.332 120.570 0.295 0.000 2.447 79 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 79 I C -0.659 175.576 176.117 0.196 0.000 1.023 79 I CA -0.784 60.619 61.300 0.172 0.000 1.083 79 I CB 2.067 40.091 38.000 0.040 0.000 1.245 79 I HN 0.709 nan 8.210 nan 0.000 0.434 80 S N 5.647 121.473 115.700 0.209 0.000 2.501 80 S HA 0.524 4.994 4.470 -0.000 0.000 0.301 80 S C 0.437 175.077 174.600 0.066 0.000 1.096 80 S CA -0.519 57.755 58.200 0.123 0.000 1.063 80 S CB 2.134 65.427 63.200 0.154 0.000 1.042 80 S HN 0.769 nan 8.310 nan 0.000 0.494 81 R N 2.926 123.444 120.500 0.029 0.000 1.986 81 R HA 0.424 4.764 4.340 -0.000 0.000 0.208 81 R C 1.212 177.523 176.300 0.018 0.000 1.376 81 R CA 1.175 57.284 56.100 0.016 0.000 1.075 81 R CB -0.512 29.787 30.300 -0.001 0.000 0.925 81 R HN 0.755 nan 8.270 nan 0.000 0.475 82 G N -1.109 107.697 108.800 0.009 0.000 3.409 82 G HA2 0.126 4.086 3.960 -0.000 0.000 0.168 82 G HA3 0.126 4.086 3.960 -0.000 0.000 0.168 82 G C -0.270 174.631 174.900 0.001 0.000 1.403 82 G CA 0.557 45.662 45.100 0.008 0.000 1.195 82 G HN 0.249 nan 8.290 nan 0.000 0.751 83 K N -0.623 119.775 120.400 -0.003 0.000 1.424 83 K HA 0.116 4.436 4.320 -0.000 0.000 0.093 83 K C 0.480 177.077 176.600 -0.006 0.000 2.275 83 K CA 0.652 56.935 56.287 -0.007 0.000 1.003 83 K CB -0.056 32.441 32.500 -0.006 0.000 2.490 83 K HN 1.164 nan 8.250 nan 0.000 0.346 84 L N 0.000 121.221 121.223 -0.003 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 84 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502