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 2xte_1_A DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISIN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 I N 3.325 123.893 120.570 -0.004 0.000 2.534 3 I HA 0.725 4.895 4.170 0.001 0.000 0.286 3 I C 0.066 176.191 176.117 0.013 0.000 1.094 3 I CA 0.328 61.630 61.300 0.003 0.000 1.055 3 I CB 0.884 38.885 38.000 0.001 0.000 1.225 3 I HN 0.697 nan 8.210 nan 0.000 0.435 4 T N 2.973 117.538 114.554 0.018 0.000 2.882 4 T HA 0.327 4.677 4.350 0.001 0.000 0.287 4 T C 1.371 176.094 174.700 0.040 0.000 1.014 4 T CA 0.538 62.653 62.100 0.024 0.000 1.049 4 T CB 1.404 70.284 68.868 0.020 0.000 1.001 4 T HN 0.789 nan 8.240 nan 0.000 0.525 5 S N 1.046 116.769 115.700 0.039 0.000 2.392 5 S HA -0.217 4.253 4.470 0.001 0.000 0.225 5 S C 1.573 176.218 174.600 0.075 0.000 1.041 5 S CA 2.230 60.462 58.200 0.052 0.000 1.100 5 S CB -1.046 62.179 63.200 0.041 0.000 1.029 5 S HN 0.903 nan 8.310 nan 0.000 0.424 6 D N 0.678 121.120 120.400 0.069 0.000 2.172 6 D HA -0.125 4.516 4.640 0.001 0.000 0.196 6 D C 2.017 178.399 176.300 0.137 0.000 0.999 6 D CA 1.426 55.483 54.000 0.093 0.000 0.856 6 D CB -0.230 40.610 40.800 0.067 0.000 0.934 6 D HN 0.573 nan 8.370 nan 0.000 0.453 7 E N -0.155 120.106 120.200 0.101 0.000 2.031 7 E HA -0.150 4.201 4.350 0.001 0.000 0.193 7 E C 2.171 178.865 176.600 0.157 0.000 0.994 7 E CA 0.817 57.282 56.400 0.109 0.000 0.800 7 E CB -0.147 29.587 29.700 0.056 0.000 0.752 7 E HN 0.133 nan 8.360 nan 0.000 0.447 8 V N 1.584 121.573 119.914 0.125 0.000 2.594 8 V HA -0.227 3.893 4.120 0.001 0.000 0.253 8 V C 1.461 177.666 176.094 0.184 0.000 1.069 8 V CA 1.750 64.124 62.300 0.123 0.000 1.082 8 V CB -0.354 31.515 31.823 0.077 0.000 0.680 8 V HN 0.216 nan 8.190 nan 0.000 0.469 9 N N 0.329 119.176 118.700 0.244 0.000 2.022 9 N HA -0.164 4.577 4.740 0.001 0.000 0.194 9 N C 1.618 177.393 175.510 0.443 0.000 1.057 9 N CA 2.244 55.526 53.050 0.387 0.000 0.849 9 N CB -0.834 37.832 38.487 0.297 0.000 1.044 9 N HN 0.587 nan 8.380 nan 0.000 0.424 10 F N 1.105 121.212 119.950 0.262 0.000 2.063 10 F HA -0.238 4.290 4.527 0.002 0.000 0.298 10 F C 2.119 178.078 175.800 0.265 0.000 1.109 10 F CA 0.995 59.174 58.000 0.298 0.000 1.212 10 F CB -0.379 38.739 39.000 0.196 0.000 0.973 10 F HN 0.006 nan 8.300 nan 0.000 0.480 11 L N 0.011 121.503 121.223 0.448 0.000 2.010 11 L HA -0.275 4.066 4.340 0.001 0.000 0.219 11 L C 2.359 179.332 176.870 0.171 0.000 1.077 11 L CA 1.756 56.763 54.840 0.279 0.000 0.773 11 L CB -1.217 40.948 42.059 0.178 0.000 0.892 11 L HN 0.097 nan 8.230 nan 0.000 0.436 12 V N -1.810 118.177 119.914 0.123 0.000 2.379 12 V HA -0.298 3.823 4.120 0.001 0.000 0.245 12 V C 2.200 178.298 176.094 0.007 0.000 1.044 12 V CA 1.562 63.870 62.300 0.013 0.000 1.036 12 V CB -0.856 30.878 31.823 -0.149 0.000 0.664 12 V HN 0.556 nan 8.190 nan 0.000 0.453 13 Y N 1.667 121.918 120.300 -0.082 0.000 2.102 13 Y HA -0.291 4.259 4.550 0.001 0.000 0.280 13 Y C 2.663 178.508 175.900 -0.091 0.000 1.178 13 Y CA 1.773 59.849 58.100 -0.040 0.000 1.146 13 Y CB -0.381 38.095 38.460 0.027 0.000 0.968 13 Y HN 0.073 nan 8.280 nan 0.000 0.504 14 R N -0.338 120.001 120.500 -0.269 0.000 2.127 14 R HA -0.271 4.069 4.340 0.001 0.000 0.228 14 R C 2.176 178.395 176.300 -0.135 0.000 1.125 14 R CA 2.021 57.960 56.100 -0.268 0.000 0.904 14 R CB -2.004 28.280 30.300 -0.026 0.000 0.831 14 R HN 0.586 nan 8.270 nan 0.000 0.431 15 Y N 1.766 122.002 120.300 -0.106 0.000 2.144 15 Y HA -0.322 4.228 4.550 0.001 0.000 0.277 15 Y C 2.236 178.104 175.900 -0.052 0.000 1.229 15 Y CA 2.046 60.108 58.100 -0.063 0.000 1.144 15 Y CB -0.561 37.882 38.460 -0.029 0.000 0.953 15 Y HN 0.048 nan 8.280 nan 0.000 0.515 16 L N -0.287 120.916 121.223 -0.033 0.000 1.994 16 L HA -0.275 4.066 4.340 0.001 0.000 0.208 16 L C 2.665 179.455 176.870 -0.134 0.000 1.071 16 L CA 1.883 56.715 54.840 -0.014 0.000 0.745 16 L CB -0.809 41.283 42.059 0.055 0.000 0.892 16 L HN 0.257 nan 8.230 nan 0.000 0.431 17 Q N -0.005 119.657 119.800 -0.230 0.000 1.956 17 Q HA -0.289 4.052 4.340 0.001 0.000 0.208 17 Q C 2.196 178.051 176.000 -0.242 0.000 0.998 17 Q CA 2.205 57.866 55.803 -0.237 0.000 0.855 17 Q CB -0.227 28.315 28.738 -0.327 0.000 0.928 17 Q HN 0.439 nan 8.270 nan 0.000 0.418 18 E N 0.075 120.124 120.200 -0.253 0.000 2.086 18 E HA -0.208 4.143 4.350 0.001 0.000 0.200 18 E C 2.021 178.419 176.600 -0.338 0.000 1.012 18 E CA 1.560 57.815 56.400 -0.242 0.000 0.812 18 E CB -0.095 29.490 29.700 -0.191 0.000 0.743 18 E HN 0.152 nan 8.360 nan 0.000 0.453 19 S N -0.769 114.623 115.700 -0.513 0.000 2.537 19 S HA -0.020 4.451 4.470 0.001 0.000 0.240 19 S C 1.232 175.395 174.600 -0.729 0.000 0.981 19 S CA 0.682 58.448 58.200 -0.724 0.000 0.948 19 S CB -0.053 62.484 63.200 -1.105 0.000 0.759 19 S HN 0.570 nan 8.310 nan 0.000 0.531 20 G N 1.013 109.525 108.800 -0.480 0.000 2.225 20 G HA2 -0.247 3.713 3.960 0.001 0.000 0.264 20 G HA3 -0.247 3.713 3.960 0.001 0.000 0.264 20 G C -0.123 174.564 174.900 -0.355 0.000 1.060 20 G CA -0.332 44.550 45.100 -0.364 0.000 0.833 20 G HN 0.436 nan 8.290 nan 0.000 0.498 21 F N 1.240 121.086 119.950 -0.173 0.000 2.611 21 F HA 0.467 4.994 4.527 0.001 0.000 0.321 21 F C 1.693 177.432 175.800 -0.101 0.000 1.208 21 F CA -0.456 57.468 58.000 -0.128 0.000 1.249 21 F CB 0.530 39.467 39.000 -0.104 0.000 1.514 21 F HN 0.170 nan 8.300 nan 0.000 0.561 22 S N 0.226 115.917 115.700 -0.014 0.000 2.365 22 S HA -0.234 4.237 4.470 0.001 0.000 0.225 22 S C 2.258 176.907 174.600 0.083 0.000 1.039 22 S CA 1.720 59.889 58.200 -0.051 0.000 1.033 22 S CB -0.167 62.914 63.200 -0.198 0.000 0.887 22 S HN 0.519 nan 8.310 nan 0.000 0.447 23 H N 0.721 119.873 119.070 0.137 0.000 2.353 23 H HA 0.092 4.648 4.556 0.001 0.000 0.300 23 H C 2.588 178.038 175.328 0.204 0.000 1.090 23 H CA 1.572 57.714 56.048 0.157 0.000 1.327 23 H CB -0.909 28.916 29.762 0.106 0.000 1.383 23 H HN 0.361 nan 8.280 nan 0.000 0.508 24 S N 0.453 116.316 115.700 0.271 0.000 2.453 24 S HA 0.021 4.492 4.470 0.001 0.000 0.231 24 S C 2.369 177.123 174.600 0.255 0.000 1.005 24 S CA 0.553 58.870 58.200 0.196 0.000 0.949 24 S CB -0.059 63.169 63.200 0.047 0.000 0.774 24 S HN 0.529 nan 8.310 nan 0.000 0.510 25 A N 1.359 124.342 122.820 0.271 0.000 1.877 25 A HA -0.058 4.262 4.320 0.001 0.000 0.216 25 A C 1.839 179.710 177.584 0.479 0.000 1.186 25 A CA 1.313 53.551 52.037 0.334 0.000 0.620 25 A CB -0.821 18.287 19.000 0.180 0.000 0.822 25 A HN 0.480 nan 8.150 nan 0.000 0.443 26 F N 1.321 121.418 119.950 0.244 0.000 2.031 26 F HA -0.146 4.381 4.527 0.001 0.000 0.295 26 F C 2.551 178.436 175.800 0.142 0.000 1.133 26 F CA 2.416 60.531 58.000 0.193 0.000 1.188 26 F CB -0.980 38.115 39.000 0.157 0.000 0.974 26 F HN 0.213 nan 8.300 nan 0.000 0.473 27 T N 0.775 115.358 114.554 0.049 0.000 2.624 27 T HA -0.312 4.039 4.350 0.001 0.000 0.268 27 T C 1.778 176.426 174.700 -0.087 0.000 1.041 27 T CA 2.041 64.089 62.100 -0.087 0.000 1.159 27 T CB -0.993 67.924 68.868 0.081 0.000 0.863 27 T HN 0.375 nan 8.240 nan 0.000 0.434 28 F N 1.702 121.611 119.950 -0.068 0.000 2.293 28 F HA 0.103 4.631 4.527 0.001 0.000 0.300 28 F C 2.277 177.960 175.800 -0.195 0.000 1.086 28 F CA 0.823 58.773 58.000 -0.083 0.000 1.375 28 F CB -0.622 38.396 39.000 0.030 0.000 1.045 28 F HN 0.172 nan 8.300 nan 0.000 0.516 29 G N 0.228 108.948 108.800 -0.132 0.000 2.442 29 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 29 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 29 G C 1.653 176.261 174.900 -0.487 0.000 1.141 29 G CA 1.632 46.460 45.100 -0.454 0.000 0.763 29 G HN 0.307 nan 8.290 nan 0.000 0.554 30 I N -0.030 120.268 120.570 -0.453 0.000 2.385 30 I HA 0.120 4.291 4.170 0.001 0.000 0.244 30 I C 2.419 178.231 176.117 -0.508 0.000 1.089 30 I CA 1.022 62.075 61.300 -0.411 0.000 1.410 30 I CB -1.049 36.716 38.000 -0.391 0.000 1.117 30 I HN 0.429 nan 8.210 nan 0.000 0.429 31 E N 1.357 121.250 120.200 -0.512 0.000 2.209 31 E HA -0.218 4.133 4.350 0.001 0.000 0.196 31 E C 1.880 178.009 176.600 -0.784 0.000 0.993 31 E CA 1.598 57.664 56.400 -0.557 0.000 0.819 31 E CB -0.055 29.441 29.700 -0.339 0.000 0.745 31 E HN 0.722 nan 8.360 nan 0.000 0.477 32 S N -0.568 114.603 115.700 -0.883 0.000 2.614 32 S HA 0.024 4.495 4.470 0.001 0.000 0.230 32 S C -0.154 174.162 174.600 -0.474 0.000 0.952 32 S CA -0.410 57.320 58.200 -0.783 0.000 0.949 32 S CB -0.073 62.391 63.200 -1.226 0.000 0.786 32 S HN 0.295 nan 8.310 nan 0.000 0.478 33 H N -0.131 118.751 119.070 -0.314 0.000 2.527 33 H HA -0.134 4.422 4.556 0.001 0.000 0.321 33 H C 1.286 176.497 175.328 -0.195 0.000 1.092 33 H CA 0.722 56.642 56.048 -0.212 0.000 1.118 33 H CB -2.324 27.352 29.762 -0.144 0.000 1.536 33 H HN 0.477 nan 8.280 nan 0.000 0.407 34 I N -0.102 120.337 120.570 -0.218 0.000 2.454 34 I HA -0.199 3.972 4.170 0.001 0.000 0.254 34 I C 1.948 178.026 176.117 -0.065 0.000 1.156 34 I CA 1.728 62.904 61.300 -0.208 0.000 1.433 34 I CB -0.445 37.231 38.000 -0.539 0.000 1.082 34 I HN 0.543 nan 8.210 nan 0.000 0.432 35 S N -0.866 114.801 115.700 -0.056 0.000 2.481 35 S HA -0.176 4.294 4.470 0.001 0.000 0.231 35 S C 1.764 176.375 174.600 0.019 0.000 0.996 35 S CA 0.834 59.035 58.200 0.002 0.000 0.942 35 S CB -0.239 62.960 63.200 -0.003 0.000 0.768 35 S HN 0.673 nan 8.310 nan 0.000 0.520 36 Q N 0.820 120.628 119.800 0.012 0.000 2.408 36 Q HA 0.288 4.628 4.340 0.001 0.000 0.205 36 Q C 0.516 176.528 176.000 0.020 0.000 0.919 36 Q CA 0.009 55.816 55.803 0.007 0.000 0.932 36 Q CB 0.316 29.045 28.738 -0.015 0.000 1.058 36 Q HN 0.240 nan 8.270 nan 0.000 0.517 37 S N 0.626 116.352 115.700 0.043 0.000 2.531 37 S HA 0.107 4.578 4.470 0.001 0.000 0.279 37 S C 0.076 174.702 174.600 0.045 0.000 1.305 37 S CA -0.382 57.854 58.200 0.061 0.000 1.058 37 S CB 0.221 63.491 63.200 0.117 0.000 0.899 37 S HN 0.224 nan 8.310 nan 0.000 0.493 38 N N 3.342 122.050 118.700 0.013 0.000 3.111 38 N HA 0.201 4.942 4.740 0.001 0.000 0.302 38 N C -1.013 174.461 175.510 -0.060 0.000 1.317 38 N CA 0.016 53.057 53.050 -0.015 0.000 1.151 38 N CB -0.268 38.211 38.487 -0.013 0.000 1.456 38 N HN 0.313 nan 8.380 nan 0.000 0.547 39 I N -0.249 120.252 120.570 -0.115 0.000 2.509 39 I HA 0.331 4.501 4.170 0.001 0.000 0.293 39 I C 0.271 176.232 176.117 -0.261 0.000 1.020 39 I CA -1.565 59.574 61.300 -0.268 0.000 1.088 39 I CB 1.417 39.081 38.000 -0.562 0.000 1.267 39 I HN 0.220 nan 8.210 nan 0.000 0.430 40 N N 2.999 121.576 118.700 -0.206 0.000 2.399 40 N HA 0.146 4.887 4.740 0.001 0.000 0.259 40 N C 1.401 176.803 175.510 -0.180 0.000 1.160 40 N CA 0.638 53.611 53.050 -0.129 0.000 0.946 40 N CB 1.619 40.061 38.487 -0.073 0.000 1.156 40 N HN 0.959 nan 8.380 nan 0.000 0.489 41 G N 2.125 110.875 108.800 -0.084 0.000 2.469 41 G HA2 -0.277 3.683 3.960 0.001 0.000 0.220 41 G HA3 -0.277 3.683 3.960 0.001 0.000 0.220 41 G C 1.075 176.042 174.900 0.112 0.000 1.136 41 G CA 1.461 46.625 45.100 0.106 0.000 0.759 41 G HN 0.668 nan 8.290 nan 0.000 0.562 42 T N -1.206 113.387 114.554 0.065 0.000 3.324 42 T HA 0.461 4.812 4.350 0.001 0.000 0.250 42 T C 0.937 175.647 174.700 0.016 0.000 1.059 42 T CA -0.090 62.041 62.100 0.051 0.000 0.951 42 T CB -0.162 68.732 68.868 0.044 0.000 1.030 42 T HN 0.155 nan 8.240 nan 0.000 0.576 43 L N 0.479 121.693 121.223 -0.015 0.000 3.347 43 L HA 0.529 4.870 4.340 0.001 0.000 0.306 43 L C -0.518 176.333 176.870 -0.032 0.000 1.301 43 L CA -0.450 54.374 54.840 -0.027 0.000 0.985 43 L CB 1.202 43.234 42.059 -0.044 0.000 1.400 43 L HN 0.141 nan 8.230 nan 0.000 0.601 44 V N 0.923 120.839 119.914 0.003 0.000 2.668 44 V HA 0.511 4.632 4.120 0.001 0.000 0.304 44 V C -2.182 173.956 176.094 0.072 0.000 1.071 44 V CA -1.290 61.033 62.300 0.038 0.000 0.894 44 V CB 3.058 34.918 31.823 0.062 0.000 1.008 44 V HN 0.066 nan 8.190 nan 0.000 0.425 45 P HA 0.408 nan 4.420 nan 0.000 0.274 45 P C -2.690 174.645 177.300 0.058 0.000 1.237 45 P CA -1.235 61.894 63.100 0.048 0.000 0.793 45 P CB -0.091 31.629 31.700 0.035 0.000 0.977 46 P HA 0.034 nan 4.420 nan 0.000 0.269 46 P C -0.039 177.285 177.300 0.040 0.000 1.211 46 P CA 0.503 63.623 63.100 0.032 0.000 0.781 46 P CB -0.081 31.627 31.700 0.013 0.000 0.877 47 A N 0.923 123.769 122.820 0.042 0.000 2.715 47 A HA -0.241 4.079 4.320 0.001 0.000 0.301 47 A C 1.784 179.416 177.584 0.079 0.000 1.515 47 A CA 1.266 53.343 52.037 0.067 0.000 0.816 47 A CB -2.079 16.949 19.000 0.047 0.000 1.004 47 A HN 0.616 nan 8.150 nan 0.000 0.483 48 A N -1.170 121.701 122.820 0.086 0.000 1.883 48 A HA 0.048 4.369 4.320 0.001 0.000 0.217 48 A C 1.990 179.615 177.584 0.069 0.000 1.186 48 A CA 1.972 54.056 52.037 0.079 0.000 0.624 48 A CB -0.342 18.719 19.000 0.103 0.000 0.822 48 A HN 1.555 nan 8.150 nan 0.000 0.444 49 L N 0.181 121.454 121.223 0.084 0.000 2.027 49 L HA -0.129 4.211 4.340 0.001 0.000 0.206 49 L C 2.538 179.402 176.870 -0.009 0.000 1.074 49 L CA 2.021 56.875 54.840 0.022 0.000 0.745 49 L CB -0.446 41.597 42.059 -0.025 0.000 0.898 49 L HN 0.308 nan 8.230 nan 0.000 0.433 50 I N -0.615 119.981 120.570 0.043 0.000 2.315 50 I HA -0.248 3.923 4.170 0.001 0.000 0.251 50 I C 2.608 178.738 176.117 0.021 0.000 1.125 50 I CA 1.366 62.688 61.300 0.037 0.000 1.392 50 I CB -2.166 35.908 38.000 0.123 0.000 1.065 50 I HN 0.652 nan 8.210 nan 0.000 0.424 51 S N 0.102 115.818 115.700 0.027 0.000 2.371 51 S HA -0.066 4.404 4.470 0.001 0.000 0.219 51 S C 2.135 176.741 174.600 0.010 0.000 1.040 51 S CA 0.943 59.155 58.200 0.020 0.000 0.958 51 S CB -0.844 62.371 63.200 0.025 0.000 0.860 51 S HN 0.427 nan 8.310 nan 0.000 0.487 52 I N 1.981 122.555 120.570 0.007 0.000 2.236 52 I HA -0.143 4.027 4.170 0.001 0.000 0.249 52 I C 2.489 178.599 176.117 -0.012 0.000 1.102 52 I CA 0.946 62.243 61.300 -0.004 0.000 1.365 52 I CB -1.596 36.401 38.000 -0.004 0.000 1.051 52 I HN 0.286 nan 8.210 nan 0.000 0.420 53 L N -0.181 121.032 121.223 -0.016 0.000 1.994 53 L HA -0.226 4.115 4.340 0.001 0.000 0.208 53 L C 2.622 179.490 176.870 -0.002 0.000 1.071 53 L CA 2.209 57.038 54.840 -0.019 0.000 0.745 53 L CB -1.175 40.861 42.059 -0.039 0.000 0.892 53 L HN 0.338 nan 8.230 nan 0.000 0.431 54 Q N -0.172 119.631 119.800 0.004 0.000 2.112 54 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 54 Q C 2.138 178.153 176.000 0.024 0.000 0.987 54 Q CA 1.960 57.772 55.803 0.014 0.000 0.858 54 Q CB -0.065 28.683 28.738 0.017 0.000 0.905 54 Q HN 0.404 nan 8.270 nan 0.000 0.420 55 K N -1.337 119.076 120.400 0.022 0.000 2.062 55 K HA -0.008 4.313 4.320 0.001 0.000 0.205 55 K C 2.075 178.708 176.600 0.055 0.000 1.051 55 K CA 0.948 57.255 56.287 0.035 0.000 0.941 55 K CB -0.443 32.068 32.500 0.018 0.000 0.719 55 K HN 0.388 nan 8.250 nan 0.000 0.440 56 G N 1.482 110.298 108.800 0.026 0.000 2.475 56 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 56 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 56 G C 1.395 176.351 174.900 0.093 0.000 1.125 56 G CA 0.713 45.836 45.100 0.038 0.000 0.755 56 G HN 0.049 nan 8.290 nan 0.000 0.565 57 L N -0.151 121.109 121.223 0.063 0.000 2.109 57 L HA 0.060 4.401 4.340 0.001 0.000 0.207 57 L C 2.990 179.901 176.870 0.068 0.000 1.086 57 L CA 1.447 56.321 54.840 0.058 0.000 0.760 57 L CB -0.539 41.540 42.059 0.033 0.000 0.910 57 L HN 0.246 nan 8.230 nan 0.000 0.437 58 Q N -2.235 117.611 119.800 0.075 0.000 2.167 58 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 58 Q C 2.073 178.130 176.000 0.096 0.000 0.970 58 Q CA 1.549 57.394 55.803 0.070 0.000 0.855 58 Q CB -0.207 28.569 28.738 0.063 0.000 0.911 58 Q HN 0.494 nan 8.270 nan 0.000 0.438 59 Y N 0.218 120.518 120.300 0.001 0.000 2.224 59 Y HA -0.236 4.314 4.550 0.001 0.000 0.289 59 Y C 1.964 177.864 175.900 0.001 0.000 1.146 59 Y CA 1.111 59.212 58.100 0.001 0.000 1.182 59 Y CB -0.073 38.388 38.460 0.001 0.000 0.983 59 Y HN -0.138 nan 8.280 nan 0.000 0.524 60 V N 0.413 120.399 119.914 0.119 0.000 2.295 60 V HA -0.314 3.806 4.120 0.001 0.000 0.246 60 V C 2.119 178.194 176.094 -0.031 0.000 1.049 60 V CA 2.359 64.680 62.300 0.034 0.000 1.024 60 V CB -0.608 31.254 31.823 0.065 0.000 0.648 60 V HN 0.404 nan 8.190 nan 0.000 0.447 61 E N 0.201 120.394 120.200 -0.012 0.000 2.077 61 E HA -0.201 4.149 4.350 0.001 0.000 0.193 61 E C 2.297 178.865 176.600 -0.053 0.000 0.989 61 E CA 1.354 57.740 56.400 -0.023 0.000 0.800 61 E CB -0.379 29.318 29.700 -0.004 0.000 0.746 61 E HN 0.601 nan 8.360 nan 0.000 0.452 62 A N 1.119 123.891 122.820 -0.081 0.000 1.972 62 A HA -0.236 4.085 4.320 0.001 0.000 0.219 62 A C 1.876 179.367 177.584 -0.154 0.000 1.169 62 A CA 1.427 53.397 52.037 -0.112 0.000 0.635 62 A CB -0.327 18.595 19.000 -0.130 0.000 0.810 62 A HN 0.171 nan 8.150 nan 0.000 0.446 63 E N -0.614 119.461 120.200 -0.207 0.000 2.107 63 E HA -0.102 4.248 4.350 0.001 0.000 0.191 63 E C 1.995 178.534 176.600 -0.101 0.000 0.982 63 E CA 1.326 57.613 56.400 -0.188 0.000 0.809 63 E CB -0.229 29.338 29.700 -0.221 0.000 0.756 63 E HN 0.520 nan 8.360 nan 0.000 0.459 64 I N 0.915 121.440 120.570 -0.075 0.000 2.252 64 I HA -0.183 3.987 4.170 0.001 0.000 0.245 64 I C 2.566 178.658 176.117 -0.041 0.000 1.102 64 I CA 1.504 62.777 61.300 -0.046 0.000 1.385 64 I CB -1.075 36.906 38.000 -0.031 0.000 1.064 64 I HN 0.283 nan 8.210 nan 0.000 0.414 65 S N 0.855 116.528 115.700 -0.045 0.000 2.558 65 S HA -0.036 4.435 4.470 0.001 0.000 0.217 65 S C 1.853 176.432 174.600 -0.036 0.000 0.975 65 S CA 0.676 58.855 58.200 -0.035 0.000 0.912 65 S CB -0.772 62.411 63.200 -0.029 0.000 0.776 65 S HN 0.746 nan 8.310 nan 0.000 0.526 66 I N -1.650 118.892 120.570 -0.047 0.000 3.578 66 I HA 0.392 4.562 4.170 0.001 0.000 0.295 66 I C 0.429 176.525 176.117 -0.035 0.000 1.280 66 I CA -0.702 60.572 61.300 -0.042 0.000 1.347 66 I CB -2.172 35.797 38.000 -0.053 0.000 1.051 66 I HN 0.267 nan 8.210 nan 0.000 0.460 67 N N 0.000 118.679 118.700 -0.034 0.000 1.763 67 N HA 0.000 4.741 4.740 0.001 0.000 0.220 67 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 67 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667