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 2i2t_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 -0.231 120.274 120.500 0.007 0.000 3.184 2 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 2 R C -0.185 176.122 176.300 0.012 0.000 0.907 2 R CA 1.162 57.265 56.100 0.006 0.000 0.618 2 R CB -3.069 27.236 30.300 0.009 0.000 1.016 2 R HN 0.937 nan 8.270 nan 0.000 0.469 3 V N -4.226 115.698 119.914 0.016 0.000 2.443 3 V HA 0.262 4.382 4.120 -0.000 0.000 0.293 3 V C 1.607 177.719 176.094 0.030 0.000 1.021 3 V CA -1.005 61.309 62.300 0.023 0.000 0.848 3 V CB 1.696 33.534 31.823 0.025 0.000 0.998 3 V HN 0.345 nan 8.190 nan 0.000 0.424 4 C N 3.072 122.390 119.300 0.030 0.000 2.403 4 C HA -0.142 4.318 4.460 -0.000 0.000 0.282 4 C C 2.375 177.397 174.990 0.053 0.000 1.297 4 C CA 2.140 61.182 59.018 0.041 0.000 1.785 4 C CB -1.261 26.500 27.740 0.034 0.000 1.963 4 C HN 1.273 nan 8.230 nan 0.000 0.507 5 Q N -2.429 117.396 119.800 0.042 0.000 2.604 5 Q HA -0.308 4.032 4.340 -0.000 0.000 0.160 5 Q C 1.216 177.237 176.000 0.034 0.000 1.724 5 Q CA 1.978 57.809 55.803 0.045 0.000 1.083 5 Q CB -1.508 27.271 28.738 0.068 0.000 1.016 5 Q HN 0.594 nan 8.270 nan 0.000 0.939 6 V N -0.181 119.752 119.914 0.032 0.000 2.949 6 V HA 0.096 4.216 4.120 -0.000 0.000 0.245 6 V C 1.478 177.571 176.094 -0.001 0.000 1.086 6 V CA 2.165 64.470 62.300 0.007 0.000 1.097 6 V CB 0.779 32.604 31.823 0.004 0.000 0.762 6 V HN 0.601 nan 8.190 nan 0.000 0.470 7 T N -3.374 111.185 114.554 0.009 0.000 3.145 7 T HA 0.309 4.659 4.350 -0.000 0.000 0.281 7 T C 1.384 176.087 174.700 0.006 0.000 1.003 7 T CA 0.662 62.764 62.100 0.004 0.000 0.901 7 T CB 0.120 68.992 68.868 0.006 0.000 1.112 7 T HN 1.403 nan 8.240 nan 0.000 0.535 8 G N 2.173 110.980 108.800 0.011 0.000 2.379 8 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.297 8 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.297 8 G C -0.136 174.771 174.900 0.012 0.000 1.004 8 G CA 0.301 45.408 45.100 0.012 0.000 0.921 8 G HN 0.678 nan 8.290 nan 0.000 0.511 9 K N 0.197 120.606 120.400 0.014 0.000 2.285 9 K HA 0.363 4.683 4.320 -0.000 0.000 0.286 9 K C 1.216 177.826 176.600 0.017 0.000 1.072 9 K CA -0.324 55.971 56.287 0.013 0.000 0.913 9 K CB 0.618 33.126 32.500 0.013 0.000 1.067 9 K HN 0.514 nan 8.250 nan 0.000 0.479 10 R N 2.885 123.396 120.500 0.019 0.000 2.867 10 R HA 0.442 4.782 4.340 -0.000 0.000 0.227 10 R C -2.390 173.931 176.300 0.034 0.000 1.372 10 R CA -1.950 54.164 56.100 0.023 0.000 1.083 10 R CB 0.087 30.399 30.300 0.021 0.000 1.596 10 R HN 0.379 nan 8.270 nan 0.000 0.522 11 P HA 0.080 nan 4.420 nan 0.000 0.295 11 P C -0.007 177.343 177.300 0.083 0.000 1.354 11 P CA -0.335 62.803 63.100 0.063 0.000 0.814 11 P CB 1.189 32.916 31.700 0.044 0.000 0.935 12 V N 2.232 122.221 119.914 0.125 0.000 3.546 12 V HA 0.613 4.733 4.120 -0.000 0.000 0.296 12 V C 0.489 176.712 176.094 0.214 0.000 1.082 12 V CA -0.090 62.296 62.300 0.143 0.000 1.086 12 V CB 0.041 31.933 31.823 0.115 0.000 1.174 12 V HN 0.672 nan 8.190 nan 0.000 0.464 13 T N -1.671 113.007 114.554 0.207 0.000 2.893 13 T HA 0.902 5.252 4.350 -0.000 0.000 0.291 13 T C -0.123 174.746 174.700 0.281 0.000 1.028 13 T CA -0.013 62.194 62.100 0.178 0.000 0.995 13 T CB 1.392 70.311 68.868 0.084 0.000 1.051 13 T HN 1.797 nan 8.240 nan 0.000 0.470 14 G N 1.180 110.100 108.800 0.200 0.000 2.550 14 G HA2 0.520 4.480 3.960 -0.000 0.000 0.293 14 G HA3 0.520 4.480 3.960 -0.000 0.000 0.293 14 G C -1.793 173.140 174.900 0.054 0.000 1.402 14 G CA -0.985 44.274 45.100 0.265 0.000 0.784 14 G HN 0.753 nan 8.290 nan 0.000 0.482 15 N N 0.248 118.998 118.700 0.082 0.000 2.472 15 N HA 0.275 5.015 4.740 -0.000 0.000 0.289 15 N C 0.665 176.171 175.510 -0.006 0.000 1.156 15 N CA -0.779 52.282 53.050 0.018 0.000 0.940 15 N CB 1.932 40.439 38.487 0.033 0.000 1.200 15 N HN 0.469 nan 8.380 nan 0.000 0.511 16 N N 0.782 119.462 118.700 -0.033 0.000 2.333 16 N HA -0.009 4.731 4.740 -0.000 0.000 0.178 16 N C -0.480 175.026 175.510 -0.007 0.000 1.018 16 N CA 0.400 53.427 53.050 -0.038 0.000 0.882 16 N CB 0.080 38.541 38.487 -0.044 0.000 0.984 16 N HN 0.391 nan 8.380 nan 0.000 0.434 17 R N 0.821 121.320 120.500 -0.001 0.000 2.204 17 R HA -0.153 4.187 4.340 -0.000 0.000 0.319 17 R C -0.259 176.028 176.300 -0.022 0.000 1.127 17 R CA 0.365 56.462 56.100 -0.005 0.000 1.046 17 R CB -1.334 28.966 30.300 -0.000 0.000 2.920 17 R HN 0.356 nan 8.270 nan 0.000 0.506 18 S N 1.730 117.427 115.700 -0.005 0.000 2.758 18 S HA 0.559 5.029 4.470 -0.000 0.000 0.292 18 S C -0.024 174.577 174.600 0.001 0.000 1.131 18 S CA -0.941 57.266 58.200 0.012 0.000 0.997 18 S CB 0.858 64.112 63.200 0.090 0.000 1.111 18 S HN 0.584 nan 8.310 nan 0.000 0.552 19 H N 0.176 119.250 119.070 0.007 0.000 3.044 19 H HA 0.384 4.940 4.556 -0.000 0.000 0.356 19 H C 1.528 176.859 175.328 0.005 0.000 1.134 19 H CA 1.278 57.330 56.048 0.006 0.000 1.387 19 H CB -0.170 29.595 29.762 0.005 0.000 1.325 19 H HN 1.270 nan 8.280 nan 0.000 0.609 20 A N 0.564 123.453 122.820 0.115 0.000 3.661 20 A HA -0.244 4.076 4.320 -0.000 0.000 0.269 20 A C 0.747 178.353 177.584 0.038 0.000 1.056 20 A CA 0.602 52.678 52.037 0.065 0.000 1.159 20 A CB -2.274 16.764 19.000 0.062 0.000 1.105 20 A HN 0.798 nan 8.150 nan 0.000 0.907 21 L N -1.706 119.534 121.223 0.027 0.000 3.634 21 L HA -0.180 4.160 4.340 -0.000 0.000 0.647 21 L C -0.314 176.564 176.870 0.014 0.000 1.199 21 L CA 0.605 55.450 54.840 0.010 0.000 1.027 21 L CB -1.766 40.297 42.059 0.007 0.000 1.511 21 L HN 0.639 nan 8.230 nan 0.000 0.855 22 N N 2.079 120.789 118.700 0.017 0.000 2.609 22 N HA 0.527 5.267 4.740 -0.000 0.000 0.234 22 N C 0.448 175.963 175.510 0.008 0.000 1.001 22 N CA 0.193 53.252 53.050 0.015 0.000 0.926 22 N CB 1.675 40.174 38.487 0.020 0.000 1.130 22 N HN 0.545 nan 8.380 nan 0.000 0.510 23 A N 2.170 124.995 122.820 0.007 0.000 2.546 23 A HA 0.357 4.677 4.320 -0.000 0.000 0.243 23 A C 0.259 177.843 177.584 -0.000 0.000 1.063 23 A CA 0.279 52.319 52.037 0.005 0.000 0.757 23 A CB -0.149 18.856 19.000 0.008 0.000 0.991 23 A HN 0.561 nan 8.150 nan 0.000 0.503 24 T N 1.280 115.830 114.554 -0.007 0.000 3.548 24 T HA 0.330 4.680 4.350 -0.000 0.000 0.329 24 T C -0.760 173.920 174.700 -0.034 0.000 0.960 24 T CA -1.168 60.922 62.100 -0.017 0.000 1.041 24 T CB 0.756 69.612 68.868 -0.019 0.000 1.065 24 T HN 0.565 nan 8.240 nan 0.000 0.459 25 K N 2.450 122.832 120.400 -0.031 0.000 2.561 25 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 25 K C 1.029 177.577 176.600 -0.087 0.000 0.975 25 K CA 0.252 56.512 56.287 -0.045 0.000 1.024 25 K CB 0.798 33.281 32.500 -0.028 0.000 0.883 25 K HN 0.944 nan 8.250 nan 0.000 0.496 26 R N 0.849 121.261 120.500 -0.147 0.000 2.773 26 R HA 0.060 4.400 4.340 -0.000 0.000 0.196 26 R C -0.550 175.581 176.300 -0.283 0.000 0.938 26 R CA -0.079 55.886 56.100 -0.224 0.000 1.265 26 R CB -0.273 29.845 30.300 -0.304 0.000 1.668 26 R HN 0.752 nan 8.270 nan 0.000 0.583 27 R N 0.761 121.071 120.500 -0.316 0.000 1.141 27 R HA -0.172 4.168 4.340 -0.000 0.000 0.417 27 R C -1.765 174.348 176.300 -0.312 0.000 1.358 27 R CA 0.839 56.828 56.100 -0.185 0.000 1.340 27 R CB -1.446 28.825 30.300 -0.049 0.000 3.720 27 R HN 0.134 nan 8.270 nan 0.000 0.490 28 F N 4.824 124.772 119.950 -0.003 0.000 2.347 28 F HA 0.396 4.923 4.527 -0.000 0.000 0.366 28 F C 0.784 176.581 175.800 -0.006 0.000 1.107 28 F CA -0.996 57.001 58.000 -0.004 0.000 1.058 28 F CB 1.142 40.140 39.000 -0.002 0.000 1.236 28 F HN 0.454 nan 8.300 nan 0.000 0.456 29 L N 1.672 122.969 121.223 0.124 0.000 2.418 29 L HA 0.760 5.100 4.340 -0.000 0.000 0.265 29 L C -2.383 174.524 176.870 0.062 0.000 1.143 29 L CA -2.004 52.879 54.840 0.072 0.000 0.809 29 L CB -0.017 42.059 42.059 0.027 0.000 1.124 29 L HN 0.236 nan 8.230 nan 0.000 0.456 30 P HA 0.058 nan 4.420 nan 0.000 0.278 30 P C 0.038 177.326 177.300 -0.020 0.000 1.270 30 P CA -0.340 62.768 63.100 0.014 0.000 0.800 30 P CB 0.410 32.113 31.700 0.005 0.000 1.142 31 N N -0.844 117.832 118.700 -0.041 0.000 2.178 31 N HA 0.005 4.745 4.740 -0.000 0.000 0.189 31 N C -0.164 175.164 175.510 -0.302 0.000 1.048 31 N CA 0.624 53.605 53.050 -0.115 0.000 0.855 31 N CB -0.613 37.853 38.487 -0.035 0.000 1.028 31 N HN 0.164 nan 8.380 nan 0.000 0.441 32 L N 0.132 121.209 121.223 -0.242 0.000 0.622 32 L HA -0.247 4.093 4.340 -0.000 0.000 0.357 32 L C 0.348 176.880 176.870 -0.563 0.000 1.005 32 L CA 0.932 55.628 54.840 -0.240 0.000 1.222 32 L CB -0.746 41.235 42.059 -0.130 0.000 0.023 32 L HN 0.580 nan 8.230 nan 0.000 0.106 33 H N -0.329 118.765 119.070 0.040 0.000 3.337 33 H HA 0.128 4.684 4.556 -0.000 0.000 0.223 33 H C 0.436 175.762 175.328 -0.004 0.000 1.033 33 H CA 0.791 56.845 56.048 0.009 0.000 1.027 33 H CB 0.555 30.316 29.762 -0.002 0.000 1.113 33 H HN 0.920 nan 8.280 nan 0.000 0.709 34 S N 1.125 116.905 115.700 0.134 0.000 3.179 34 S HA -0.219 4.251 4.470 -0.000 0.000 0.739 34 S C -0.759 173.866 174.600 0.041 0.000 0.754 34 S CA 0.603 58.856 58.200 0.088 0.000 1.436 34 S CB -1.820 61.409 63.200 0.048 0.000 1.035 34 S HN 0.715 nan 8.310 nan 0.000 0.743 35 H N 4.216 123.198 119.070 -0.147 0.000 2.495 35 H HA 0.563 5.119 4.556 -0.000 0.000 0.348 35 H C 0.359 175.337 175.328 -0.582 0.000 1.113 35 H CA -1.346 54.421 56.048 -0.469 0.000 1.195 35 H CB 0.653 29.914 29.762 -0.835 0.000 1.521 35 H HN 0.560 nan 8.280 nan 0.000 0.509 36 R N 4.938 125.418 120.500 -0.034 0.000 2.441 36 R HA 0.052 4.392 4.340 -0.000 0.000 0.300 36 R C -1.090 175.193 176.300 -0.030 0.000 1.284 36 R CA 0.025 56.075 56.100 -0.083 0.000 1.069 36 R CB -0.986 29.155 30.300 -0.266 0.000 1.087 36 R HN 0.369 nan 8.270 nan 0.000 0.519 37 F N 1.403 121.485 119.950 0.220 0.000 2.370 37 F HA 0.218 4.745 4.527 -0.000 0.000 0.324 37 F C 0.926 177.040 175.800 0.523 0.000 1.116 37 F CA -0.617 57.507 58.000 0.206 0.000 1.123 37 F CB 0.734 39.761 39.000 0.045 0.000 1.238 37 F HN 0.328 nan 8.300 nan 0.000 0.536 38 W N 4.849 126.428 121.300 0.465 0.000 2.322 38 W HA 0.387 5.047 4.660 -0.000 0.000 0.321 38 W C 0.483 177.071 176.519 0.115 0.000 0.991 38 W CA -0.883 56.616 57.345 0.257 0.000 1.448 38 W CB 1.232 30.819 29.460 0.211 0.000 1.239 38 W HN 0.508 nan 8.180 nan 0.000 0.399 39 V N 2.351 122.083 119.914 -0.302 0.000 2.380 39 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 39 V C 1.857 177.648 176.094 -0.506 0.000 1.063 39 V CA 2.436 64.544 62.300 -0.320 0.000 1.055 39 V CB -0.561 31.122 31.823 -0.233 0.000 0.657 39 V HN 0.796 nan 8.190 nan 0.000 0.455 40 E N 1.070 120.597 120.200 -1.121 0.000 4.609 40 E HA -0.416 3.934 4.350 -0.000 0.000 0.178 40 E C 1.580 177.961 176.600 -0.364 0.000 1.274 40 E CA 2.889 58.831 56.400 -0.763 0.000 2.344 40 E CB -1.999 27.603 29.700 -0.164 0.000 1.833 40 E HN 1.059 nan 8.360 nan 0.000 0.404 41 S N 0.543 116.103 115.700 -0.234 0.000 2.727 41 S HA 0.030 4.500 4.470 -0.000 0.000 0.226 41 S C 1.246 175.755 174.600 -0.152 0.000 0.963 41 S CA 1.405 59.521 58.200 -0.141 0.000 0.950 41 S CB 0.188 63.332 63.200 -0.093 0.000 0.779 41 S HN 0.424 nan 8.310 nan 0.000 0.532 42 E N 0.266 120.322 120.200 -0.239 0.000 2.712 42 E HA 0.156 4.506 4.350 -0.000 0.000 0.221 42 E C -0.898 175.532 176.600 -0.282 0.000 0.943 42 E CA -0.295 55.987 56.400 -0.197 0.000 1.259 42 E CB 0.190 29.807 29.700 -0.138 0.000 1.167 42 E HN 0.150 nan 8.360 nan 0.000 0.569 43 K N 1.384 121.522 120.400 -0.437 0.000 4.040 43 K HA -0.203 4.117 4.320 -0.000 0.000 0.279 43 K C -0.710 175.588 176.600 -0.503 0.000 0.890 43 K CA 0.957 56.941 56.287 -0.505 0.000 0.782 43 K CB -0.961 31.424 32.500 -0.191 0.000 1.613 43 K HN 0.378 nan 8.250 nan 0.000 0.440 44 R N -0.241 119.775 120.500 -0.806 0.000 2.832 44 R HA 0.418 4.758 4.340 -0.000 0.000 0.283 44 R C -1.249 174.791 176.300 -0.434 0.000 0.998 44 R CA -0.801 55.029 56.100 -0.450 0.000 0.843 44 R CB 0.751 30.931 30.300 -0.201 0.000 1.332 44 R HN 0.065 nan 8.270 nan 0.000 0.490 45 F N 1.278 121.264 119.950 0.059 0.000 2.469 45 F HA 0.411 4.938 4.527 -0.000 0.000 0.332 45 F C 0.357 176.220 175.800 0.106 0.000 1.103 45 F CA -0.849 57.245 58.000 0.156 0.000 0.979 45 F CB 2.265 41.388 39.000 0.205 0.000 1.137 45 F HN 0.226 nan 8.300 nan 0.000 0.463 46 V N 0.380 120.528 119.914 0.391 0.000 2.320 46 V HA 0.216 4.336 4.120 -0.000 0.000 0.257 46 V C 0.060 176.337 176.094 0.305 0.000 0.996 46 V CA -0.691 61.788 62.300 0.299 0.000 0.928 46 V CB 0.169 32.198 31.823 0.342 0.000 1.169 46 V HN 0.801 nan 8.190 nan 0.000 0.475 47 T N 5.351 120.031 114.554 0.209 0.000 2.736 47 T HA 0.335 4.685 4.350 -0.000 0.000 0.275 47 T C -0.266 174.534 174.700 0.168 0.000 0.962 47 T CA 0.655 62.838 62.100 0.138 0.000 1.214 47 T CB -0.669 68.236 68.868 0.061 0.000 0.904 47 T HN 0.596 nan 8.240 nan 0.000 0.529 48 L N 4.632 125.991 121.223 0.226 0.000 2.334 48 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 48 L C 0.842 177.825 176.870 0.188 0.000 1.013 48 L CA -1.283 53.693 54.840 0.227 0.000 0.816 48 L CB 1.633 43.869 42.059 0.295 0.000 1.278 48 L HN 0.480 nan 8.230 nan 0.000 0.431 49 R N 1.800 122.383 120.500 0.139 0.000 4.860 49 R HA 0.204 4.544 4.340 -0.000 0.000 0.191 49 R C -0.598 175.776 176.300 0.124 0.000 1.936 49 R CA -0.100 56.064 56.100 0.107 0.000 1.609 49 R CB -0.983 29.360 30.300 0.072 0.000 1.392 49 R HN 0.418 nan 8.270 nan 0.000 0.844 50 V N 0.057 120.085 119.914 0.190 0.000 3.641 50 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 50 V C 0.553 176.746 176.094 0.165 0.000 1.027 50 V CA -0.168 62.256 62.300 0.206 0.000 1.032 50 V CB 1.493 33.530 31.823 0.357 0.000 1.238 50 V HN 0.682 nan 8.190 nan 0.000 0.439 51 S N -0.748 115.047 115.700 0.159 0.000 2.625 51 S HA 0.787 5.257 4.470 -0.000 0.000 0.271 51 S C -0.411 174.284 174.600 0.159 0.000 1.161 51 S CA -0.294 57.983 58.200 0.128 0.000 0.820 51 S CB 1.239 64.465 63.200 0.042 0.000 1.137 51 S HN 1.655 nan 8.310 nan 0.000 0.470 52 A N 1.664 124.582 122.820 0.164 0.000 2.577 52 A HA 0.404 4.724 4.320 -0.000 0.000 0.233 52 A C 1.396 179.036 177.584 0.094 0.000 1.076 52 A CA 0.998 53.120 52.037 0.142 0.000 0.767 52 A CB -0.522 18.554 19.000 0.127 0.000 1.017 52 A HN 1.566 nan 8.150 nan 0.000 0.511 53 K N -0.433 120.013 120.400 0.078 0.000 7.382 53 K HA -0.268 4.052 4.320 -0.000 0.000 0.476 53 K C 1.458 178.085 176.600 0.045 0.000 0.371 53 K CA 2.765 59.082 56.287 0.050 0.000 1.942 53 K CB -1.956 30.566 32.500 0.036 0.000 0.717 53 K HN 1.393 nan 8.250 nan 0.000 0.835 54 G N 0.893 109.727 108.800 0.057 0.000 2.442 54 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 54 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 54 G C 1.712 176.637 174.900 0.041 0.000 1.141 54 G CA 1.352 46.479 45.100 0.046 0.000 0.763 54 G HN 0.435 nan 8.290 nan 0.000 0.554 55 M N -0.391 119.264 119.600 0.091 0.000 2.156 55 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 55 M C 2.746 179.065 176.300 0.032 0.000 1.067 55 M CA 0.903 56.259 55.300 0.094 0.000 1.131 55 M CB -0.153 32.580 32.600 0.221 0.000 1.368 55 M HN 0.109 nan 8.290 nan 0.000 0.416 56 R N -0.372 120.155 120.500 0.044 0.000 2.159 56 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 56 R C 1.989 178.286 176.300 -0.005 0.000 1.131 56 R CA 1.084 57.198 56.100 0.024 0.000 0.982 56 R CB -0.486 29.831 30.300 0.028 0.000 0.868 56 R HN 0.264 nan 8.270 nan 0.000 0.453 57 V N 0.813 120.717 119.914 -0.016 0.000 2.346 57 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 57 V C 2.238 178.288 176.094 -0.073 0.000 1.037 57 V CA 1.206 63.484 62.300 -0.037 0.000 1.029 57 V CB -0.308 31.494 31.823 -0.034 0.000 0.663 57 V HN 0.231 nan 8.190 nan 0.000 0.454 58 I N 0.700 121.201 120.570 -0.115 0.000 2.248 58 I HA -0.246 3.923 4.170 -0.000 0.000 0.248 58 I C 2.204 178.225 176.117 -0.160 0.000 1.107 58 I CA 1.864 63.039 61.300 -0.208 0.000 1.373 58 I CB -1.029 36.721 38.000 -0.418 0.000 1.055 58 I HN 0.393 nan 8.210 nan 0.000 0.418 59 D N 0.185 120.527 120.400 -0.097 0.000 2.162 59 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 59 D C 2.166 178.443 176.300 -0.039 0.000 0.967 59 D CA 0.889 54.858 54.000 -0.052 0.000 0.840 59 D CB -0.040 40.754 40.800 -0.010 0.000 0.972 59 D HN 0.330 nan 8.370 nan 0.000 0.482 60 K N 0.550 120.928 120.400 -0.037 0.000 2.305 60 K HA 0.013 4.333 4.320 -0.000 0.000 0.199 60 K C 1.581 178.159 176.600 -0.037 0.000 1.047 60 K CA 0.589 56.859 56.287 -0.029 0.000 0.976 60 K CB 0.419 32.906 32.500 -0.021 0.000 0.765 60 K HN -0.072 nan 8.250 nan 0.000 0.474 61 K N -0.901 119.467 120.400 -0.054 0.000 2.367 61 K HA 0.152 4.472 4.320 -0.000 0.000 0.198 61 K C -0.157 176.401 176.600 -0.070 0.000 1.132 61 K CA 0.539 56.791 56.287 -0.059 0.000 0.941 61 K CB 1.285 33.746 32.500 -0.065 0.000 1.052 61 K HN 0.235 nan 8.250 nan 0.000 0.507 62 G N 1.203 109.948 108.800 -0.092 0.000 2.911 62 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 62 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 62 G C 0.197 175.016 174.900 -0.136 0.000 1.136 62 G CA -0.710 44.331 45.100 -0.099 0.000 0.764 62 G HN -0.027 nan 8.290 nan 0.000 0.626 63 I N 0.966 121.441 120.570 -0.159 0.000 2.069 63 I HA -0.105 4.065 4.170 -0.000 0.000 0.237 63 I C 1.891 177.915 176.117 -0.155 0.000 1.053 63 I CA 1.934 63.123 61.300 -0.185 0.000 1.311 63 I CB -0.266 37.645 38.000 -0.148 0.000 1.030 63 I HN 0.618 nan 8.210 nan 0.000 0.398 64 D N 1.066 121.393 120.400 -0.122 0.000 2.941 64 D HA 0.045 4.685 4.640 -0.000 0.000 0.236 64 D C 0.667 176.903 176.300 -0.106 0.000 1.147 64 D CA 0.509 54.439 54.000 -0.116 0.000 0.975 64 D CB -0.128 40.619 40.800 -0.089 0.000 1.162 64 D HN 0.491 nan 8.370 nan 0.000 0.444 65 T N -2.433 112.048 114.554 -0.121 0.000 3.421 65 T HA -0.030 4.320 4.350 -0.000 0.000 0.277 65 T C 1.836 176.467 174.700 -0.115 0.000 0.867 65 T CA -0.199 61.840 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 0.066 nan 8.240 nan 0.000 0.544 66 V N 2.285 122.116 119.914 -0.138 0.000 2.407 66 V HA 0.125 4.245 4.120 -0.000 0.000 0.245 66 V C 2.298 178.283 176.094 -0.183 0.000 1.041 66 V CA 1.343 63.558 62.300 -0.142 0.000 1.040 66 V CB -0.599 31.132 31.823 -0.154 0.000 0.671 66 V HN 0.388 nan 8.190 nan 0.000 0.455 67 L N 0.215 121.290 121.223 -0.247 0.000 2.362 67 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 67 L C 2.628 179.310 176.870 -0.314 0.000 1.134 67 L CA 0.983 55.576 54.840 -0.411 0.000 0.807 67 L CB -0.762 40.985 42.059 -0.521 0.000 0.927 67 L HN 0.371 nan 8.230 nan 0.000 0.447 68 A N 0.408 123.111 122.820 -0.194 0.000 1.858 68 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 68 A C 1.316 178.829 177.584 -0.118 0.000 1.190 68 A CA 0.946 52.904 52.037 -0.132 0.000 0.617 68 A CB -0.304 18.639 19.000 -0.096 0.000 0.827 68 A HN 0.433 nan 8.150 nan 0.000 0.443 69 E N -1.579 118.554 120.200 -0.112 0.000 3.196 69 E HA 0.376 4.726 4.350 -0.000 0.000 0.268 69 E C 0.841 177.376 176.600 -0.108 0.000 1.430 69 E CA -0.119 56.230 56.400 -0.086 0.000 1.176 69 E CB 0.312 29.969 29.700 -0.071 0.000 1.228 69 E HN 0.185 nan 8.360 nan 0.000 0.730 70 L N -0.592 120.588 121.223 -0.072 0.000 3.159 70 L HA -0.400 3.940 4.340 -0.000 0.000 0.370 70 L C 1.869 178.713 176.870 -0.043 0.000 1.458 70 L CA 2.900 57.703 54.840 -0.061 0.000 3.093 70 L CB -1.129 40.860 42.059 -0.116 0.000 1.152 70 L HN 0.819 nan 8.230 nan 0.000 0.779 71 R N 0.019 120.466 120.500 -0.087 0.000 2.055 71 R HA 0.124 4.464 4.340 -0.000 0.000 0.226 71 R C 2.164 178.456 176.300 -0.013 0.000 1.135 71 R CA 1.877 57.957 56.100 -0.033 0.000 0.959 71 R CB -0.348 29.907 30.300 -0.074 0.000 0.854 71 R HN 0.581 nan 8.270 nan 0.000 0.431 72 A N 0.616 123.416 122.820 -0.032 0.000 2.067 72 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 72 A C 2.119 179.696 177.584 -0.012 0.000 1.158 72 A CA 1.318 53.343 52.037 -0.020 0.000 0.661 72 A CB -0.458 18.524 19.000 -0.029 0.000 0.801 72 A HN 0.391 nan 8.150 nan 0.000 0.452 73 R N -0.822 119.669 120.500 -0.014 0.000 2.161 73 R HA 0.170 4.510 4.340 -0.000 0.000 0.213 73 R C 0.894 177.199 176.300 0.008 0.000 1.055 73 R CA 0.928 57.025 56.100 -0.005 0.000 0.996 73 R CB -0.142 30.153 30.300 -0.009 0.000 0.901 73 R HN 0.773 nan 8.270 nan 0.000 0.456 74 G N 1.138 109.947 108.800 0.016 0.000 2.638 74 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.269 74 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.269 74 G C -0.668 174.258 174.900 0.043 0.000 1.141 74 G CA 0.185 45.303 45.100 0.030 0.000 1.081 74 G HN 0.448 nan 8.290 nan 0.000 0.527 75 E N -0.104 120.134 120.200 0.064 0.000 2.343 75 E HA 0.596 4.946 4.350 -0.000 0.000 0.270 75 E C 1.576 178.258 176.600 0.136 0.000 0.895 75 E CA -0.551 55.897 56.400 0.080 0.000 0.767 75 E CB 1.178 30.919 29.700 0.068 0.000 1.248 75 E HN 0.354 nan 8.360 nan 0.000 0.440 76 K N 2.638 123.104 120.400 0.110 0.000 2.269 76 K HA -0.288 4.032 4.320 -0.000 0.000 0.230 76 K C 0.354 177.060 176.600 0.178 0.000 0.812 76 K CA 1.527 57.874 56.287 0.100 0.000 0.996 76 K CB -0.912 31.627 32.500 0.065 0.000 0.541 76 K HN 0.692 nan 8.250 nan 0.000 0.801 77 Y N 0.000 120.319 120.300 0.032 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 0.028 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000