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 2i2v_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.607 174.600 0.012 0.000 0.000 1 S CA 0.000 58.207 58.200 0.012 0.000 0.000 1 S CB 0.000 63.209 63.200 0.015 0.000 0.000 2 R N -0.166 120.338 120.500 0.007 0.000 3.184 2 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 2 R C -0.189 176.119 176.300 0.013 0.000 0.907 2 R CA 1.162 57.266 56.100 0.006 0.000 0.618 2 R CB -3.068 27.238 30.300 0.009 0.000 1.016 2 R HN 0.964 nan 8.270 nan 0.000 0.469 3 V N -4.213 115.711 119.914 0.017 0.000 2.482 3 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 3 V C 1.604 177.717 176.094 0.031 0.000 1.026 3 V CA -1.031 61.283 62.300 0.023 0.000 0.856 3 V CB 1.674 33.513 31.823 0.026 0.000 1.001 3 V HN 0.351 nan 8.190 nan 0.000 0.424 4 C N 3.044 122.362 119.300 0.030 0.000 2.403 4 C HA -0.154 4.306 4.460 -0.000 0.000 0.282 4 C C 2.397 177.419 174.990 0.054 0.000 1.297 4 C CA 2.199 61.242 59.018 0.042 0.000 1.785 4 C CB -1.245 26.517 27.740 0.036 0.000 1.963 4 C HN 1.279 nan 8.230 nan 0.000 0.507 5 Q N -2.477 117.349 119.800 0.043 0.000 2.414 5 Q HA -0.306 4.034 4.340 -0.000 0.000 0.150 5 Q C 1.192 177.214 176.000 0.035 0.000 1.083 5 Q CA 1.958 57.789 55.803 0.046 0.000 1.241 5 Q CB -1.489 27.290 28.738 0.068 0.000 1.177 5 Q HN 0.592 nan 8.270 nan 0.000 0.985 6 V N -0.220 119.714 119.914 0.033 0.000 3.085 6 V HA 0.107 4.227 4.120 -0.000 0.000 0.245 6 V C 1.453 177.547 176.094 -0.000 0.000 1.114 6 V CA 2.129 64.434 62.300 0.009 0.000 1.108 6 V CB 0.832 32.658 31.823 0.006 0.000 0.798 6 V HN 0.595 nan 8.190 nan 0.000 0.471 7 T N -3.330 111.230 114.554 0.010 0.000 3.145 7 T HA 0.310 4.659 4.350 -0.000 0.000 0.281 7 T C 1.370 176.074 174.700 0.007 0.000 1.003 7 T CA 0.658 62.761 62.100 0.004 0.000 0.901 7 T CB 0.104 68.976 68.868 0.007 0.000 1.112 7 T HN 1.417 nan 8.240 nan 0.000 0.535 8 G N 2.186 110.993 108.800 0.012 0.000 2.390 8 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.299 8 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.299 8 G C -0.154 174.753 174.900 0.012 0.000 1.002 8 G CA 0.277 45.384 45.100 0.013 0.000 0.979 8 G HN 0.677 nan 8.290 nan 0.000 0.513 9 K N 0.198 120.607 120.400 0.015 0.000 2.285 9 K HA 0.363 4.683 4.320 -0.000 0.000 0.286 9 K C 1.212 177.823 176.600 0.018 0.000 1.072 9 K CA -0.373 55.922 56.287 0.014 0.000 0.913 9 K CB 0.658 33.166 32.500 0.014 0.000 1.067 9 K HN 0.519 nan 8.250 nan 0.000 0.479 10 R N 2.831 123.343 120.500 0.019 0.000 2.867 10 R HA 0.442 4.782 4.340 -0.000 0.000 0.227 10 R C -2.384 173.937 176.300 0.035 0.000 1.372 10 R CA -1.937 54.177 56.100 0.024 0.000 1.083 10 R CB 0.043 30.356 30.300 0.022 0.000 1.596 10 R HN 0.372 nan 8.270 nan 0.000 0.522 11 P HA 0.082 nan 4.420 nan 0.000 0.295 11 P C -0.051 177.299 177.300 0.082 0.000 1.354 11 P CA -0.339 62.798 63.100 0.063 0.000 0.814 11 P CB 1.218 32.944 31.700 0.044 0.000 0.935 12 V N 2.182 122.171 119.914 0.125 0.000 3.489 12 V HA 0.628 4.748 4.120 -0.000 0.000 0.297 12 V C 0.486 176.709 176.094 0.215 0.000 1.071 12 V CA -0.141 62.246 62.300 0.145 0.000 1.074 12 V CB 0.141 32.035 31.823 0.119 0.000 1.188 12 V HN 0.671 nan 8.190 nan 0.000 0.458 13 T N -1.510 113.167 114.554 0.205 0.000 2.887 13 T HA 0.901 5.251 4.350 -0.000 0.000 0.288 13 T C -0.110 174.757 174.700 0.277 0.000 1.021 13 T CA 0.000 62.205 62.100 0.175 0.000 1.000 13 T CB 1.375 70.293 68.868 0.083 0.000 1.034 13 T HN 1.760 nan 8.240 nan 0.000 0.467 14 G N 1.235 110.155 108.800 0.200 0.000 2.548 14 G HA2 0.529 4.489 3.960 -0.000 0.000 0.301 14 G HA3 0.529 4.489 3.960 -0.000 0.000 0.301 14 G C -1.776 173.158 174.900 0.057 0.000 1.349 14 G CA -0.982 44.280 45.100 0.271 0.000 0.792 14 G HN 0.746 nan 8.290 nan 0.000 0.481 15 N N 0.278 119.030 118.700 0.087 0.000 2.472 15 N HA 0.275 5.015 4.740 -0.000 0.000 0.289 15 N C 0.653 176.162 175.510 -0.002 0.000 1.156 15 N CA -0.780 52.282 53.050 0.021 0.000 0.940 15 N CB 1.994 40.502 38.487 0.035 0.000 1.200 15 N HN 0.466 nan 8.380 nan 0.000 0.511 16 N N 0.825 119.507 118.700 -0.031 0.000 2.290 16 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 16 N C -0.473 175.035 175.510 -0.004 0.000 1.016 16 N CA 0.430 53.459 53.050 -0.035 0.000 0.871 16 N CB 0.071 38.533 38.487 -0.042 0.000 0.987 16 N HN 0.398 nan 8.380 nan 0.000 0.431 17 R N 0.792 121.293 120.500 0.001 0.000 2.204 17 R HA -0.153 4.187 4.340 -0.000 0.000 0.319 17 R C -0.250 176.039 176.300 -0.018 0.000 1.127 17 R CA 0.372 56.471 56.100 -0.002 0.000 1.046 17 R CB -1.332 28.969 30.300 0.002 0.000 2.920 17 R HN 0.359 nan 8.270 nan 0.000 0.506 18 S N 1.730 117.430 115.700 0.000 0.000 2.758 18 S HA 0.555 5.025 4.470 -0.000 0.000 0.292 18 S C -0.019 174.587 174.600 0.011 0.000 1.131 18 S CA -0.936 57.277 58.200 0.023 0.000 0.997 18 S CB 0.848 64.106 63.200 0.095 0.000 1.111 18 S HN 0.583 nan 8.310 nan 0.000 0.552 19 H N 0.165 119.239 119.070 0.007 0.000 3.044 19 H HA 0.390 4.946 4.556 -0.000 0.000 0.356 19 H C 1.518 176.849 175.328 0.006 0.000 1.134 19 H CA 1.282 57.334 56.048 0.007 0.000 1.387 19 H CB -0.156 29.610 29.762 0.005 0.000 1.325 19 H HN 1.262 nan 8.280 nan 0.000 0.609 20 A N 0.617 123.505 122.820 0.114 0.000 3.601 20 A HA -0.242 4.078 4.320 -0.000 0.000 0.266 20 A C 0.756 178.362 177.584 0.037 0.000 1.077 20 A CA 0.589 52.665 52.037 0.065 0.000 1.228 20 A CB -2.252 16.785 19.000 0.062 0.000 1.099 20 A HN 0.797 nan 8.150 nan 0.000 0.916 21 L N -1.691 119.548 121.223 0.027 0.000 3.523 21 L HA -0.176 4.164 4.340 -0.000 0.000 0.668 21 L C -0.332 176.547 176.870 0.015 0.000 1.211 21 L CA 0.583 55.429 54.840 0.010 0.000 1.096 21 L CB -1.800 40.263 42.059 0.007 0.000 1.617 21 L HN 0.642 nan 8.230 nan 0.000 0.873 22 N N 2.045 120.756 118.700 0.018 0.000 2.589 22 N HA 0.526 5.266 4.740 -0.000 0.000 0.232 22 N C 0.468 175.984 175.510 0.009 0.000 1.015 22 N CA 0.216 53.276 53.050 0.015 0.000 0.931 22 N CB 1.655 40.154 38.487 0.020 0.000 1.150 22 N HN 0.538 nan 8.380 nan 0.000 0.512 23 A N 2.167 124.992 122.820 0.008 0.000 2.546 23 A HA 0.360 4.680 4.320 -0.000 0.000 0.243 23 A C 0.271 177.856 177.584 0.000 0.000 1.063 23 A CA 0.272 52.313 52.037 0.006 0.000 0.757 23 A CB -0.132 18.873 19.000 0.009 0.000 0.991 23 A HN 0.563 nan 8.150 nan 0.000 0.503 24 T N 1.248 115.798 114.554 -0.006 0.000 3.548 24 T HA 0.327 4.677 4.350 -0.000 0.000 0.329 24 T C -0.766 173.915 174.700 -0.033 0.000 0.960 24 T CA -1.165 60.925 62.100 -0.017 0.000 1.041 24 T CB 0.748 69.605 68.868 -0.018 0.000 1.065 24 T HN 0.569 nan 8.240 nan 0.000 0.459 25 K N 2.442 122.823 120.400 -0.030 0.000 2.561 25 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 25 K C 1.025 177.573 176.600 -0.087 0.000 0.975 25 K CA 0.256 56.516 56.287 -0.045 0.000 1.024 25 K CB 0.794 33.277 32.500 -0.028 0.000 0.883 25 K HN 0.942 nan 8.250 nan 0.000 0.496 26 R N 0.837 121.248 120.500 -0.148 0.000 2.773 26 R HA 0.055 4.395 4.340 -0.000 0.000 0.196 26 R C -0.534 175.593 176.300 -0.288 0.000 0.938 26 R CA -0.085 55.879 56.100 -0.226 0.000 1.265 26 R CB -0.284 29.834 30.300 -0.303 0.000 1.668 26 R HN 0.755 nan 8.270 nan 0.000 0.583 27 R N 0.763 121.072 120.500 -0.317 0.000 1.141 27 R HA -0.177 4.163 4.340 -0.000 0.000 0.417 27 R C -1.760 174.349 176.300 -0.318 0.000 1.358 27 R CA 0.887 56.874 56.100 -0.189 0.000 1.340 27 R CB -1.410 28.859 30.300 -0.051 0.000 3.720 27 R HN 0.133 nan 8.270 nan 0.000 0.490 28 F N 4.792 124.741 119.950 -0.003 0.000 2.347 28 F HA 0.395 4.922 4.527 -0.000 0.000 0.366 28 F C 0.771 176.568 175.800 -0.005 0.000 1.107 28 F CA -0.987 57.011 58.000 -0.003 0.000 1.058 28 F CB 1.154 40.153 39.000 -0.002 0.000 1.236 28 F HN 0.454 nan 8.300 nan 0.000 0.456 29 L N 1.694 122.992 121.223 0.124 0.000 2.418 29 L HA 0.761 5.101 4.340 -0.000 0.000 0.265 29 L C -2.382 174.525 176.870 0.062 0.000 1.143 29 L CA -1.997 52.886 54.840 0.072 0.000 0.809 29 L CB -0.020 42.055 42.059 0.027 0.000 1.124 29 L HN 0.237 nan 8.230 nan 0.000 0.456 30 P HA 0.057 nan 4.420 nan 0.000 0.278 30 P C 0.029 177.318 177.300 -0.018 0.000 1.270 30 P CA -0.338 62.770 63.100 0.014 0.000 0.800 30 P CB 0.408 32.111 31.700 0.006 0.000 1.142 31 N N -0.873 117.804 118.700 -0.040 0.000 2.178 31 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 31 N C -0.155 175.174 175.510 -0.302 0.000 1.048 31 N CA 0.602 53.585 53.050 -0.112 0.000 0.855 31 N CB -0.617 37.853 38.487 -0.028 0.000 1.028 31 N HN 0.161 nan 8.380 nan 0.000 0.441 32 L N 0.150 121.232 121.223 -0.236 0.000 0.622 32 L HA -0.251 4.089 4.340 -0.000 0.000 0.357 32 L C 0.387 176.919 176.870 -0.563 0.000 1.005 32 L CA 0.961 55.659 54.840 -0.236 0.000 1.222 32 L CB -0.729 41.253 42.059 -0.129 0.000 0.023 32 L HN 0.580 nan 8.230 nan 0.000 0.106 33 H N -0.399 118.695 119.070 0.040 0.000 3.032 33 H HA 0.124 4.680 4.556 -0.000 0.000 0.202 33 H C 0.424 175.750 175.328 -0.003 0.000 0.984 33 H CA 0.805 56.858 56.048 0.009 0.000 0.921 33 H CB 0.534 30.295 29.762 -0.001 0.000 0.990 33 H HN 0.928 nan 8.280 nan 0.000 0.622 34 S N 1.106 116.887 115.700 0.135 0.000 3.179 34 S HA -0.215 4.255 4.470 -0.000 0.000 0.739 34 S C -0.785 173.840 174.600 0.040 0.000 0.754 34 S CA 0.595 58.848 58.200 0.088 0.000 1.436 34 S CB -1.840 61.389 63.200 0.048 0.000 1.035 34 S HN 0.714 nan 8.310 nan 0.000 0.743 35 H N 4.197 123.178 119.070 -0.149 0.000 2.489 35 H HA 0.563 5.119 4.556 -0.000 0.000 0.343 35 H C 0.353 175.329 175.328 -0.587 0.000 1.086 35 H CA -1.337 54.428 56.048 -0.471 0.000 1.198 35 H CB 0.658 29.920 29.762 -0.834 0.000 1.490 35 H HN 0.563 nan 8.280 nan 0.000 0.504 36 R N 4.942 125.421 120.500 -0.034 0.000 2.441 36 R HA 0.052 4.392 4.340 -0.000 0.000 0.300 36 R C -1.084 175.206 176.300 -0.016 0.000 1.284 36 R CA 0.029 56.084 56.100 -0.076 0.000 1.069 36 R CB -0.968 29.179 30.300 -0.256 0.000 1.087 36 R HN 0.368 nan 8.270 nan 0.000 0.519 37 F N 1.409 121.498 119.950 0.232 0.000 2.370 37 F HA 0.218 4.745 4.527 -0.000 0.000 0.324 37 F C 0.926 177.041 175.800 0.525 0.000 1.116 37 F CA -0.626 57.502 58.000 0.214 0.000 1.123 37 F CB 0.734 39.764 39.000 0.049 0.000 1.238 37 F HN 0.331 nan 8.300 nan 0.000 0.536 38 W N 4.820 126.394 121.300 0.455 0.000 2.322 38 W HA 0.387 5.047 4.660 -0.000 0.000 0.321 38 W C 0.485 177.065 176.519 0.102 0.000 0.991 38 W CA -0.882 56.603 57.345 0.233 0.000 1.448 38 W CB 1.220 30.791 29.460 0.185 0.000 1.239 38 W HN 0.508 nan 8.180 nan 0.000 0.399 39 V N 2.335 122.063 119.914 -0.310 0.000 2.380 39 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 39 V C 1.860 177.648 176.094 -0.510 0.000 1.063 39 V CA 2.443 64.549 62.300 -0.324 0.000 1.055 39 V CB -0.567 31.114 31.823 -0.237 0.000 0.657 39 V HN 0.795 nan 8.190 nan 0.000 0.455 40 E N 1.075 120.601 120.200 -1.124 0.000 4.429 40 E HA -0.416 3.934 4.350 -0.000 0.000 0.185 40 E C 1.579 177.957 176.600 -0.369 0.000 1.272 40 E CA 2.910 58.847 56.400 -0.771 0.000 2.340 40 E CB -2.009 27.587 29.700 -0.175 0.000 1.837 40 E HN 1.060 nan 8.360 nan 0.000 0.389 41 S N 0.590 116.148 115.700 -0.236 0.000 2.653 41 S HA 0.022 4.492 4.470 -0.000 0.000 0.233 41 S C 1.260 175.768 174.600 -0.153 0.000 0.970 41 S CA 1.418 59.533 58.200 -0.142 0.000 0.947 41 S CB 0.177 63.320 63.200 -0.094 0.000 0.771 41 S HN 0.426 nan 8.310 nan 0.000 0.538 42 E N 0.294 120.350 120.200 -0.240 0.000 2.712 42 E HA 0.156 4.506 4.350 -0.000 0.000 0.221 42 E C -0.910 175.520 176.600 -0.283 0.000 0.943 42 E CA -0.301 55.980 56.400 -0.198 0.000 1.259 42 E CB 0.187 29.804 29.700 -0.138 0.000 1.167 42 E HN 0.143 nan 8.360 nan 0.000 0.569 43 K N 1.401 121.538 120.400 -0.438 0.000 4.418 43 K HA -0.204 4.116 4.320 -0.000 0.000 0.285 43 K C -0.697 175.602 176.600 -0.502 0.000 0.874 43 K CA 0.951 56.933 56.287 -0.508 0.000 0.844 43 K CB -0.949 31.436 32.500 -0.193 0.000 1.691 43 K HN 0.380 nan 8.250 nan 0.000 0.433 44 R N -0.214 119.801 120.500 -0.807 0.000 2.832 44 R HA 0.415 4.755 4.340 -0.000 0.000 0.283 44 R C -1.252 174.784 176.300 -0.439 0.000 0.998 44 R CA -0.802 55.029 56.100 -0.448 0.000 0.843 44 R CB 0.740 30.921 30.300 -0.199 0.000 1.332 44 R HN 0.068 nan 8.270 nan 0.000 0.490 45 F N 1.250 121.235 119.950 0.060 0.000 2.469 45 F HA 0.409 4.936 4.527 -0.000 0.000 0.332 45 F C 0.353 176.217 175.800 0.107 0.000 1.103 45 F CA -0.832 57.262 58.000 0.156 0.000 0.979 45 F CB 2.273 41.395 39.000 0.204 0.000 1.137 45 F HN 0.225 nan 8.300 nan 0.000 0.463 46 V N 0.378 120.526 119.914 0.391 0.000 2.271 46 V HA 0.216 4.336 4.120 -0.000 0.000 0.259 46 V C 0.076 176.354 176.094 0.307 0.000 1.030 46 V CA -0.693 61.788 62.300 0.301 0.000 0.957 46 V CB 0.153 32.183 31.823 0.346 0.000 1.186 46 V HN 0.803 nan 8.190 nan 0.000 0.471 47 T N 5.265 119.945 114.554 0.211 0.000 2.736 47 T HA 0.326 4.676 4.350 -0.000 0.000 0.275 47 T C -0.260 174.540 174.700 0.168 0.000 0.962 47 T CA 0.670 62.853 62.100 0.138 0.000 1.214 47 T CB -0.682 68.223 68.868 0.061 0.000 0.904 47 T HN 0.593 nan 8.240 nan 0.000 0.529 48 L N 4.603 125.961 121.223 0.225 0.000 2.334 48 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 48 L C 0.839 177.821 176.870 0.187 0.000 1.013 48 L CA -1.289 53.687 54.840 0.227 0.000 0.816 48 L CB 1.625 43.862 42.059 0.296 0.000 1.278 48 L HN 0.476 nan 8.230 nan 0.000 0.431 49 R N 1.776 122.359 120.500 0.139 0.000 4.576 49 R HA 0.211 4.551 4.340 -0.000 0.000 0.185 49 R C -0.640 175.735 176.300 0.124 0.000 1.837 49 R CA -0.105 56.060 56.100 0.107 0.000 1.520 49 R CB -0.971 29.372 30.300 0.072 0.000 1.403 49 R HN 0.418 nan 8.270 nan 0.000 0.831 50 V N 0.110 120.138 119.914 0.191 0.000 3.441 50 V HA 0.465 4.585 4.120 -0.000 0.000 0.300 50 V C 0.528 176.723 176.094 0.169 0.000 1.062 50 V CA -0.232 62.193 62.300 0.207 0.000 1.064 50 V CB 1.524 33.561 31.823 0.356 0.000 1.197 50 V HN 0.675 nan 8.190 nan 0.000 0.451 51 S N -0.602 115.194 115.700 0.160 0.000 2.625 51 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 51 S C -0.386 174.310 174.600 0.161 0.000 1.161 51 S CA -0.290 57.989 58.200 0.132 0.000 0.820 51 S CB 1.291 64.519 63.200 0.045 0.000 1.137 51 S HN 1.666 nan 8.310 nan 0.000 0.470 52 A N 1.755 124.677 122.820 0.169 0.000 2.577 52 A HA 0.382 4.702 4.320 -0.000 0.000 0.233 52 A C 1.407 179.049 177.584 0.095 0.000 1.076 52 A CA 1.024 53.147 52.037 0.144 0.000 0.767 52 A CB -0.532 18.545 19.000 0.129 0.000 1.017 52 A HN 1.566 nan 8.150 nan 0.000 0.511 53 K N -0.454 119.993 120.400 0.078 0.000 7.382 53 K HA -0.268 4.052 4.320 -0.000 0.000 0.476 53 K C 1.462 178.089 176.600 0.045 0.000 0.371 53 K CA 2.787 59.104 56.287 0.050 0.000 1.942 53 K CB -1.960 30.562 32.500 0.037 0.000 0.717 53 K HN 1.404 nan 8.250 nan 0.000 0.835 54 G N 0.904 109.738 108.800 0.058 0.000 2.442 54 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 54 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 54 G C 1.719 176.644 174.900 0.042 0.000 1.141 54 G CA 1.365 46.493 45.100 0.047 0.000 0.763 54 G HN 0.436 nan 8.290 nan 0.000 0.554 55 M N -0.383 119.271 119.600 0.091 0.000 2.156 55 M HA 0.041 4.521 4.480 -0.000 0.000 0.264 55 M C 2.747 179.066 176.300 0.031 0.000 1.067 55 M CA 0.912 56.268 55.300 0.093 0.000 1.131 55 M CB -0.157 32.576 32.600 0.221 0.000 1.368 55 M HN 0.111 nan 8.290 nan 0.000 0.416 56 R N -0.367 120.159 120.500 0.044 0.000 2.159 56 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 56 R C 1.996 178.293 176.300 -0.005 0.000 1.131 56 R CA 1.104 57.218 56.100 0.024 0.000 0.982 56 R CB -0.485 29.832 30.300 0.028 0.000 0.868 56 R HN 0.264 nan 8.270 nan 0.000 0.453 57 V N 0.830 120.734 119.914 -0.016 0.000 2.346 57 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 57 V C 2.244 178.294 176.094 -0.073 0.000 1.037 57 V CA 1.216 63.493 62.300 -0.037 0.000 1.029 57 V CB -0.317 31.485 31.823 -0.034 0.000 0.663 57 V HN 0.233 nan 8.190 nan 0.000 0.454 58 I N 0.687 121.189 120.570 -0.114 0.000 2.248 58 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 58 I C 2.217 178.238 176.117 -0.160 0.000 1.107 58 I CA 1.872 63.047 61.300 -0.207 0.000 1.373 58 I CB -1.030 36.721 38.000 -0.415 0.000 1.055 58 I HN 0.393 nan 8.210 nan 0.000 0.418 59 D N 0.200 120.541 120.400 -0.099 0.000 2.162 59 D HA -0.148 4.492 4.640 -0.000 0.000 0.203 59 D C 2.166 178.442 176.300 -0.040 0.000 0.967 59 D CA 0.901 54.869 54.000 -0.054 0.000 0.840 59 D CB -0.040 40.752 40.800 -0.012 0.000 0.972 59 D HN 0.332 nan 8.370 nan 0.000 0.482 60 K N 0.561 120.938 120.400 -0.038 0.000 2.305 60 K HA 0.009 4.329 4.320 -0.000 0.000 0.199 60 K C 1.602 178.180 176.600 -0.038 0.000 1.047 60 K CA 0.598 56.868 56.287 -0.029 0.000 0.976 60 K CB 0.416 32.903 32.500 -0.021 0.000 0.765 60 K HN -0.073 nan 8.250 nan 0.000 0.474 61 K N -0.913 119.454 120.400 -0.055 0.000 2.367 61 K HA 0.151 4.471 4.320 -0.000 0.000 0.198 61 K C -0.173 176.385 176.600 -0.071 0.000 1.132 61 K CA 0.544 56.795 56.287 -0.059 0.000 0.941 61 K CB 1.269 33.730 32.500 -0.065 0.000 1.052 61 K HN 0.236 nan 8.250 nan 0.000 0.507 62 G N 1.184 109.929 108.800 -0.092 0.000 2.911 62 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 62 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 62 G C 0.193 175.011 174.900 -0.137 0.000 1.136 62 G CA -0.708 44.331 45.100 -0.100 0.000 0.764 62 G HN -0.027 nan 8.290 nan 0.000 0.626 63 I N 0.993 121.467 120.570 -0.160 0.000 2.068 63 I HA -0.113 4.057 4.170 -0.000 0.000 0.238 63 I C 1.890 177.914 176.117 -0.156 0.000 1.046 63 I CA 1.951 63.140 61.300 -0.186 0.000 1.306 63 I CB -0.270 37.640 38.000 -0.150 0.000 1.023 63 I HN 0.622 nan 8.210 nan 0.000 0.399 64 D N 1.087 121.413 120.400 -0.124 0.000 2.848 64 D HA 0.045 4.685 4.640 -0.000 0.000 0.232 64 D C 0.655 176.890 176.300 -0.107 0.000 1.107 64 D CA 0.511 54.441 54.000 -0.117 0.000 1.020 64 D CB -0.135 40.611 40.800 -0.090 0.000 1.148 64 D HN 0.493 nan 8.370 nan 0.000 0.453 65 T N -2.429 112.052 114.554 -0.122 0.000 3.421 65 T HA -0.031 4.319 4.350 -0.000 0.000 0.277 65 T C 1.808 176.439 174.700 -0.115 0.000 0.867 65 T CA -0.203 61.836 62.100 -0.101 0.000 0.957 65 T CB 0.285 69.102 68.868 -0.085 0.000 1.225 65 T HN 0.074 nan 8.240 nan 0.000 0.544 66 V N 2.220 122.051 119.914 -0.138 0.000 2.446 66 V HA 0.144 4.264 4.120 -0.000 0.000 0.244 66 V C 2.270 178.254 176.094 -0.183 0.000 1.039 66 V CA 1.303 63.519 62.300 -0.141 0.000 1.045 66 V CB -0.564 31.167 31.823 -0.154 0.000 0.681 66 V HN 0.388 nan 8.190 nan 0.000 0.459 67 L N 0.221 121.296 121.223 -0.246 0.000 2.362 67 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 67 L C 2.626 179.309 176.870 -0.312 0.000 1.134 67 L CA 0.967 55.560 54.840 -0.411 0.000 0.807 67 L CB -0.747 40.996 42.059 -0.525 0.000 0.927 67 L HN 0.367 nan 8.230 nan 0.000 0.447 68 A N 0.407 123.111 122.820 -0.193 0.000 1.858 68 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 68 A C 1.309 178.823 177.584 -0.117 0.000 1.190 68 A CA 0.945 52.903 52.037 -0.132 0.000 0.617 68 A CB -0.294 18.648 19.000 -0.096 0.000 0.827 68 A HN 0.430 nan 8.150 nan 0.000 0.443 69 E N -1.592 118.541 120.200 -0.111 0.000 2.855 69 E HA 0.383 4.733 4.350 -0.000 0.000 0.259 69 E C 0.832 177.368 176.600 -0.107 0.000 1.390 69 E CA -0.125 56.225 56.400 -0.085 0.000 1.069 69 E CB 0.329 29.986 29.700 -0.070 0.000 1.172 69 E HN 0.181 nan 8.360 nan 0.000 0.668 70 L N -0.585 120.595 121.223 -0.071 0.000 3.159 70 L HA -0.397 3.943 4.340 -0.000 0.000 0.370 70 L C 1.855 178.701 176.870 -0.040 0.000 1.458 70 L CA 2.894 57.699 54.840 -0.059 0.000 3.093 70 L CB -1.116 40.875 42.059 -0.114 0.000 1.152 70 L HN 0.818 nan 8.230 nan 0.000 0.779 71 R N 0.022 120.471 120.500 -0.084 0.000 2.055 71 R HA 0.134 4.474 4.340 -0.000 0.000 0.226 71 R C 2.155 178.448 176.300 -0.012 0.000 1.135 71 R CA 1.836 57.918 56.100 -0.030 0.000 0.959 71 R CB -0.337 29.921 30.300 -0.070 0.000 0.854 71 R HN 0.577 nan 8.270 nan 0.000 0.431 72 A N 0.600 123.401 122.820 -0.031 0.000 2.067 72 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 72 A C 2.108 179.685 177.584 -0.011 0.000 1.158 72 A CA 1.271 53.297 52.037 -0.020 0.000 0.661 72 A CB -0.445 18.538 19.000 -0.028 0.000 0.801 72 A HN 0.388 nan 8.150 nan 0.000 0.452 73 R N -0.802 119.691 120.500 -0.013 0.000 2.161 73 R HA 0.179 4.519 4.340 -0.000 0.000 0.213 73 R C 0.882 177.187 176.300 0.008 0.000 1.055 73 R CA 0.921 57.018 56.100 -0.004 0.000 0.996 73 R CB -0.130 30.166 30.300 -0.008 0.000 0.901 73 R HN 0.765 nan 8.270 nan 0.000 0.456 74 G N 1.174 109.984 108.800 0.017 0.000 2.638 74 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.269 74 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.269 74 G C -0.672 174.254 174.900 0.043 0.000 1.141 74 G CA 0.194 45.312 45.100 0.031 0.000 1.081 74 G HN 0.448 nan 8.290 nan 0.000 0.527 75 E N -0.120 120.119 120.200 0.065 0.000 2.343 75 E HA 0.595 4.945 4.350 -0.000 0.000 0.270 75 E C 1.573 178.254 176.600 0.136 0.000 0.895 75 E CA -0.557 55.892 56.400 0.081 0.000 0.767 75 E CB 1.181 30.922 29.700 0.068 0.000 1.248 75 E HN 0.354 nan 8.360 nan 0.000 0.440 76 K N 2.590 123.056 120.400 0.110 0.000 2.269 76 K HA -0.284 4.036 4.320 -0.000 0.000 0.230 76 K C 0.356 177.062 176.600 0.177 0.000 0.812 76 K CA 1.513 57.860 56.287 0.100 0.000 0.996 76 K CB -0.901 31.638 32.500 0.066 0.000 0.541 76 K HN 0.689 nan 8.250 nan 0.000 0.801 77 Y N 0.000 120.320 120.300 0.033 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.124 58.100 0.040 0.000 0.000 77 Y CB 0.000 38.477 38.460 0.029 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000