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 1i4k_1_U DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.295 177.300 -0.008 0.000 0.000 3 P CA 0.000 63.096 63.100 -0.007 0.000 0.000 3 P CB 0.000 31.697 31.700 -0.005 0.000 0.000 4 R N 1.386 121.882 120.500 -0.007 0.000 2.267 4 R HA 0.256 4.596 4.340 0.000 0.000 0.319 4 R C -1.787 174.501 176.300 -0.021 0.000 1.067 4 R CA -1.273 54.821 56.100 -0.009 0.000 0.936 4 R CB 0.708 31.007 30.300 -0.001 0.000 1.006 4 R HN 0.002 nan 8.270 nan 0.000 0.452 5 P HA -0.166 nan 4.420 nan 0.000 0.216 5 P C 0.844 178.094 177.300 -0.083 0.000 1.153 5 P CA 1.032 64.106 63.100 -0.044 0.000 0.858 5 P CB 0.231 31.911 31.700 -0.034 0.000 0.789 6 L N -0.642 120.529 121.223 -0.088 0.000 2.191 6 L HA -0.158 4.183 4.340 0.000 0.000 0.212 6 L C 1.934 178.707 176.870 -0.161 0.000 1.103 6 L CA 1.708 56.444 54.840 -0.174 0.000 0.769 6 L CB -1.238 40.781 42.059 -0.066 0.000 0.908 6 L HN -0.009 nan 8.230 nan 0.000 0.438 7 D N -0.586 119.780 120.400 -0.057 0.000 2.117 7 D HA -0.126 4.514 4.640 0.000 0.000 0.198 7 D C 2.322 178.598 176.300 -0.041 0.000 0.982 7 D CA 1.282 55.272 54.000 -0.017 0.000 0.828 7 D CB 0.042 40.842 40.800 -0.000 0.000 0.967 7 D HN 0.161 nan 8.370 nan 0.000 0.464 8 V N 1.223 121.102 119.914 -0.058 0.000 2.568 8 V HA -0.210 3.910 4.120 0.000 0.000 0.253 8 V C 2.401 178.446 176.094 -0.082 0.000 1.072 8 V CA 0.926 63.194 62.300 -0.053 0.000 1.084 8 V CB -0.277 31.517 31.823 -0.048 0.000 0.676 8 V HN 0.119 nan 8.190 nan 0.000 0.469 9 L N 0.414 121.534 121.223 -0.172 0.000 2.179 9 L HA 0.001 4.341 4.340 0.000 0.000 0.208 9 L C 2.079 178.819 176.870 -0.216 0.000 1.096 9 L CA 1.738 56.405 54.840 -0.287 0.000 0.779 9 L CB -0.776 40.928 42.059 -0.592 0.000 0.922 9 L HN 0.393 nan 8.230 nan 0.000 0.443 10 N N 0.014 118.653 118.700 -0.102 0.000 2.188 10 N HA -0.160 4.580 4.740 0.000 0.000 0.184 10 N C 1.402 176.976 175.510 0.106 0.000 1.018 10 N CA 1.065 54.217 53.050 0.170 0.000 0.858 10 N CB 0.017 38.624 38.487 0.200 0.000 0.989 10 N HN 0.173 nan 8.380 nan 0.000 0.426 11 R N -0.684 119.841 120.500 0.042 0.000 2.404 11 R HA 0.269 4.609 4.340 0.000 0.000 0.236 11 R C 0.175 176.492 176.300 0.028 0.000 1.044 11 R CA 0.124 56.244 56.100 0.033 0.000 1.133 11 R CB 0.231 30.541 30.300 0.017 0.000 1.142 11 R HN 0.066 nan 8.270 nan 0.000 0.512 12 S N -0.444 115.277 115.700 0.036 0.000 2.847 12 S HA 0.237 4.707 4.470 0.000 0.000 0.254 12 S C 0.152 174.784 174.600 0.053 0.000 1.039 12 S CA -0.498 57.721 58.200 0.032 0.000 1.113 12 S CB 0.547 63.755 63.200 0.014 0.000 1.092 12 S HN 0.143 nan 8.310 nan 0.000 0.620 13 L N 2.180 123.448 121.223 0.076 0.000 2.461 13 L HA 0.207 4.547 4.340 0.000 0.000 0.272 13 L C 0.876 177.778 176.870 0.055 0.000 1.197 13 L CA 0.178 55.069 54.840 0.085 0.000 0.836 13 L CB 0.174 42.291 42.059 0.096 0.000 1.105 13 L HN 0.249 nan 8.230 nan 0.000 0.477 14 K N -0.582 119.848 120.400 0.049 0.000 3.495 14 K HA -0.185 4.135 4.320 0.000 0.000 0.315 14 K C -0.132 176.489 176.600 0.034 0.000 1.301 14 K CA 0.851 57.160 56.287 0.036 0.000 0.985 14 K CB -1.358 31.160 32.500 0.029 0.000 1.244 14 K HN 0.603 nan 8.250 nan 0.000 0.433 15 S N 0.857 116.580 115.700 0.039 0.000 2.537 15 S HA 0.449 4.919 4.470 0.000 0.000 0.301 15 S C -2.365 172.258 174.600 0.038 0.000 1.092 15 S CA -1.282 56.939 58.200 0.034 0.000 1.048 15 S CB 1.945 65.164 63.200 0.032 0.000 1.053 15 S HN -0.010 nan 8.310 nan 0.000 0.501 16 P HA 0.319 nan 4.420 nan 0.000 0.275 16 P C -0.763 176.563 177.300 0.045 0.000 1.228 16 P CA -0.268 62.856 63.100 0.040 0.000 0.786 16 P CB 0.752 32.472 31.700 0.035 0.000 0.927 17 V N -0.036 119.910 119.914 0.053 0.000 3.181 17 V HA 0.628 4.748 4.120 0.000 0.000 0.308 17 V C -0.788 175.350 176.094 0.073 0.000 1.214 17 V CA -1.160 61.176 62.300 0.061 0.000 1.053 17 V CB 1.845 33.702 31.823 0.056 0.000 1.069 17 V HN 0.190 nan 8.190 nan 0.000 0.441 18 I N 1.219 121.842 120.570 0.089 0.000 2.433 18 I HA 0.681 4.851 4.170 0.000 0.000 0.292 18 I C -0.396 175.751 176.117 0.050 0.000 1.001 18 I CA -0.500 60.854 61.300 0.089 0.000 1.119 18 I CB 1.889 39.966 38.000 0.129 0.000 1.289 18 I HN 0.501 nan 8.210 nan 0.000 0.438 19 V N 6.292 126.209 119.914 0.005 0.000 2.376 19 V HA 0.459 4.579 4.120 0.000 0.000 0.287 19 V C -0.030 175.947 176.094 -0.194 0.000 1.015 19 V CA -0.798 61.444 62.300 -0.097 0.000 0.834 19 V CB 1.477 33.281 31.823 -0.031 0.000 1.001 19 V HN 0.677 nan 8.190 nan 0.000 0.428 20 R N 5.427 125.596 120.500 -0.552 0.000 2.221 20 R HA 0.658 4.998 4.340 0.000 0.000 0.327 20 R C -0.937 175.176 176.300 -0.311 0.000 1.033 20 R CA -0.283 55.500 56.100 -0.529 0.000 0.887 20 R CB 0.633 30.308 30.300 -1.042 0.000 1.057 20 R HN 0.684 nan 8.270 nan 0.000 0.455 21 L N 3.193 124.337 121.223 -0.133 0.000 2.376 21 L HA 0.454 4.794 4.340 0.000 0.000 0.267 21 L C 0.175 177.015 176.870 -0.050 0.000 1.035 21 L CA -1.209 53.585 54.840 -0.076 0.000 0.800 21 L CB 1.212 43.264 42.059 -0.012 0.000 1.290 21 L HN 0.571 nan 8.230 nan 0.000 0.462 22 K N 0.566 120.949 120.400 -0.029 0.000 2.383 22 K HA 0.333 4.653 4.320 0.000 0.000 0.286 22 K C 0.545 177.145 176.600 0.000 0.000 1.051 22 K CA 0.720 57.000 56.287 -0.010 0.000 0.974 22 K CB 0.597 33.093 32.500 -0.006 0.000 0.968 22 K HN 0.888 nan 8.250 nan 0.000 0.475 23 G N 1.459 110.262 108.800 0.005 0.000 2.296 23 G HA2 -0.131 3.829 3.960 0.000 0.000 0.188 23 G HA3 -0.131 3.829 3.960 0.000 0.000 0.188 23 G C 0.734 175.640 174.900 0.010 0.000 1.000 23 G CA 0.031 45.137 45.100 0.010 0.000 0.672 23 G HN 0.995 nan 8.290 nan 0.000 0.483 24 G N -0.343 108.460 108.800 0.005 0.000 2.234 24 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 24 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 24 G C 0.429 175.329 174.900 0.000 0.000 0.997 24 G CA 1.086 46.189 45.100 0.005 0.000 0.623 24 G HN 1.288 nan 8.290 nan 0.000 0.514 25 R N 1.679 122.186 120.500 0.011 0.000 2.489 25 R HA 0.503 4.843 4.340 0.000 0.000 0.287 25 R C 0.295 176.621 176.300 0.044 0.000 1.053 25 R CA 0.427 56.539 56.100 0.021 0.000 1.036 25 R CB 0.234 30.566 30.300 0.052 0.000 0.966 25 R HN 0.523 nan 8.270 nan 0.000 0.432 26 E N 2.438 122.648 120.200 0.017 0.000 2.281 26 E HA 0.426 4.776 4.350 0.000 0.000 0.257 26 E C -1.268 175.376 176.600 0.073 0.000 0.971 26 E CA -0.831 55.599 56.400 0.049 0.000 0.839 26 E CB 1.337 31.029 29.700 -0.014 0.000 1.238 26 E HN 0.336 nan 8.360 nan 0.000 0.412 27 F N 0.264 120.176 119.950 -0.064 0.000 2.574 27 F HA 0.398 4.925 4.527 0.000 0.000 0.313 27 F C -0.499 175.285 175.800 -0.028 0.000 1.130 27 F CA -0.604 57.372 58.000 -0.040 0.000 0.936 27 F CB 1.889 40.865 39.000 -0.040 0.000 1.219 27 F HN 0.090 nan 8.300 nan 0.000 0.445 28 R N 1.920 122.474 120.500 0.090 0.000 2.393 28 R HA 0.816 5.156 4.340 0.000 0.000 0.315 28 R C -0.244 176.109 176.300 0.087 0.000 0.952 28 R CA -0.803 55.340 56.100 0.071 0.000 0.842 28 R CB 1.884 32.197 30.300 0.021 0.000 1.163 28 R HN 0.879 nan 8.270 nan 0.000 0.450 29 G N 0.384 109.240 108.800 0.093 0.000 2.554 29 G HA2 0.209 4.169 3.960 0.000 0.000 0.306 29 G HA3 0.209 4.169 3.960 0.000 0.000 0.306 29 G C -1.321 173.619 174.900 0.067 0.000 1.320 29 G CA -0.498 44.653 45.100 0.086 0.000 0.800 29 G HN 0.300 nan 8.290 nan 0.000 0.481 30 T N 1.264 115.854 114.554 0.059 0.000 2.733 30 T HA 0.380 4.730 4.350 0.000 0.000 0.294 30 T C 0.046 174.778 174.700 0.053 0.000 0.956 30 T CA -0.204 61.926 62.100 0.050 0.000 0.987 30 T CB 1.233 70.126 68.868 0.041 0.000 0.920 30 T HN 0.516 nan 8.240 nan 0.000 0.470 31 L N 3.982 125.240 121.223 0.057 0.000 2.638 31 L HA 0.167 4.507 4.340 0.000 0.000 0.273 31 L C 0.870 177.785 176.870 0.075 0.000 1.147 31 L CA 0.571 55.453 54.840 0.070 0.000 0.941 31 L CB 0.012 42.116 42.059 0.075 0.000 1.251 31 L HN 0.656 nan 8.230 nan 0.000 0.479 32 D N 2.371 122.810 120.400 0.065 0.000 2.338 32 D HA 0.238 4.878 4.640 0.000 0.000 0.224 32 D C 0.614 176.938 176.300 0.041 0.000 0.967 32 D CA 0.882 54.910 54.000 0.047 0.000 0.896 32 D CB 0.478 41.294 40.800 0.027 0.000 1.028 32 D HN 0.594 nan 8.370 nan 0.000 0.493 33 G N -1.729 107.102 108.800 0.053 0.000 2.725 33 G HA2 0.573 4.533 3.960 0.000 0.000 0.288 33 G HA3 0.573 4.533 3.960 0.000 0.000 0.288 33 G C -1.723 173.246 174.900 0.116 0.000 1.399 33 G CA -0.504 44.599 45.100 0.004 0.000 0.859 33 G HN 0.232 nan 8.290 nan 0.000 0.479 34 Y N -1.192 119.099 120.300 -0.015 0.000 2.765 34 Y HA 0.621 5.171 4.550 0.000 0.000 0.350 34 Y C -1.539 174.345 175.900 -0.027 0.000 1.196 34 Y CA -1.216 56.873 58.100 -0.018 0.000 1.119 34 Y CB 0.667 39.118 38.460 -0.015 0.000 1.368 34 Y HN 0.863 nan 8.280 nan 0.000 0.463 35 D N 0.894 121.434 120.400 0.233 0.000 2.837 35 D HA 0.382 5.022 4.640 0.000 0.000 0.294 35 D C 0.989 177.352 176.300 0.106 0.000 1.158 35 D CA -0.330 53.718 54.000 0.082 0.000 1.073 35 D CB 0.613 41.395 40.800 -0.029 0.000 1.419 35 D HN 0.839 nan 8.370 nan 0.000 0.584 36 I N -2.271 118.241 120.570 -0.096 0.000 2.286 36 I HA -0.150 4.020 4.170 0.000 0.000 0.248 36 I C 1.091 177.135 176.117 -0.121 0.000 1.115 36 I CA 1.063 62.276 61.300 -0.144 0.000 1.392 36 I CB -0.659 37.182 38.000 -0.266 0.000 1.065 36 I HN 0.248 nan 8.210 nan 0.000 0.418 37 H N 1.133 120.230 119.070 0.045 0.000 2.563 37 H HA 0.133 4.689 4.556 -0.000 0.000 0.272 37 H C 1.249 176.591 175.328 0.024 0.000 1.005 37 H CA 0.739 56.803 56.048 0.026 0.000 1.171 37 H CB -0.092 29.680 29.762 0.016 0.000 1.351 37 H HN 0.480 nan 8.280 nan 0.000 0.602 38 M N 0.273 119.940 119.600 0.111 0.000 2.936 38 M HA -0.208 4.272 4.480 0.000 0.000 0.216 38 M C -1.053 175.290 176.300 0.072 0.000 0.544 38 M CA 0.080 55.423 55.300 0.071 0.000 0.774 38 M CB -0.870 31.754 32.600 0.039 0.000 2.799 38 M HN 0.085 nan 8.290 nan 0.000 0.474 39 N N 1.512 120.273 118.700 0.102 0.000 2.518 39 N HA 0.644 5.384 4.740 0.000 0.000 0.266 39 N C -0.550 175.003 175.510 0.072 0.000 1.196 39 N CA 0.328 53.418 53.050 0.066 0.000 0.947 39 N CB 0.639 39.172 38.487 0.076 0.000 1.098 39 N HN 0.458 nan 8.380 nan 0.000 0.450 40 L N 0.362 121.600 121.223 0.025 0.000 2.309 40 L HA 0.656 4.996 4.340 0.000 0.000 0.261 40 L C -0.443 176.427 176.870 0.000 0.000 1.021 40 L CA -1.143 53.720 54.840 0.038 0.000 0.823 40 L CB 1.911 43.973 42.059 0.005 0.000 1.366 40 L HN 0.016 nan 8.230 nan 0.000 0.423 41 V N 2.624 122.551 119.914 0.021 0.000 2.483 41 V HA 0.485 4.605 4.120 0.000 0.000 0.297 41 V C -0.343 175.763 176.094 0.019 0.000 1.027 41 V CA -0.317 61.986 62.300 0.006 0.000 0.855 41 V CB 1.984 33.813 31.823 0.010 0.000 0.995 41 V HN 0.458 nan 8.190 nan 0.000 0.424 42 L N 5.742 126.974 121.223 0.014 0.000 2.346 42 L HA 0.665 5.005 4.340 0.000 0.000 0.274 42 L C -0.863 176.040 176.870 0.056 0.000 1.007 42 L CA -0.684 54.182 54.840 0.045 0.000 0.818 42 L CB 2.132 44.233 42.059 0.070 0.000 1.284 42 L HN 0.401 nan 8.230 nan 0.000 0.424 43 L N 1.905 123.162 121.223 0.056 0.000 2.346 43 L HA 0.418 4.758 4.340 0.000 0.000 0.276 43 L C -0.640 176.262 176.870 0.054 0.000 1.006 43 L CA -0.552 54.317 54.840 0.049 0.000 0.817 43 L CB 1.640 43.720 42.059 0.036 0.000 1.272 43 L HN 0.620 nan 8.230 nan 0.000 0.421 44 D N 1.478 121.908 120.400 0.050 0.000 2.775 44 D HA -0.144 4.496 4.640 0.000 0.000 0.235 44 D C 0.108 176.440 176.300 0.053 0.000 1.120 44 D CA 1.057 55.082 54.000 0.041 0.000 0.708 44 D CB -0.450 40.368 40.800 0.031 0.000 1.084 44 D HN 0.700 nan 8.370 nan 0.000 0.434 45 A N 0.890 123.761 122.820 0.084 0.000 2.451 45 A HA 0.348 4.668 4.320 0.000 0.000 0.266 45 A C 0.515 178.109 177.584 0.015 0.000 1.119 45 A CA 0.213 52.325 52.037 0.125 0.000 0.786 45 A CB 0.428 19.602 19.000 0.290 0.000 1.061 45 A HN 0.231 nan 8.150 nan 0.000 0.503 46 E N 2.415 122.586 120.200 -0.048 0.000 2.073 46 E HA 0.178 4.528 4.350 0.000 0.000 0.269 46 E C -0.436 175.973 176.600 -0.317 0.000 0.917 46 E CA -0.315 56.006 56.400 -0.132 0.000 0.757 46 E CB 1.178 30.833 29.700 -0.076 0.000 1.111 46 E HN 0.812 nan 8.360 nan 0.000 0.410 47 E N 3.925 123.841 120.200 -0.474 0.000 2.384 47 E HA 0.159 4.509 4.350 0.000 0.000 0.266 47 E C -0.774 175.595 176.600 -0.386 0.000 1.012 47 E CA 0.060 56.013 56.400 -0.745 0.000 0.901 47 E CB 0.607 29.922 29.700 -0.642 0.000 0.967 47 E HN 0.433 nan 8.360 nan 0.000 0.435 48 I N 3.594 123.962 120.570 -0.337 0.000 2.582 48 I HA 0.236 4.406 4.170 0.000 0.000 0.292 48 I C -0.900 175.150 176.117 -0.113 0.000 1.066 48 I CA -0.855 60.344 61.300 -0.169 0.000 1.053 48 I CB 2.058 39.989 38.000 -0.115 0.000 1.241 48 I HN 0.476 nan 8.210 nan 0.000 0.421 49 Q N 5.212 124.966 119.800 -0.076 0.000 2.271 49 Q HA 0.358 4.698 4.340 0.000 0.000 0.268 49 Q C -0.191 175.791 176.000 -0.030 0.000 1.021 49 Q CA -0.357 55.419 55.803 -0.045 0.000 0.802 49 Q CB 1.181 29.893 28.738 -0.042 0.000 1.282 49 Q HN 0.525 nan 8.270 nan 0.000 0.431 50 N N 2.942 121.632 118.700 -0.017 0.000 2.782 50 N HA -0.195 4.545 4.740 0.000 0.000 0.251 50 N C 0.376 175.880 175.510 -0.010 0.000 1.101 50 N CA 2.486 55.530 53.050 -0.010 0.000 0.764 50 N CB -1.265 37.215 38.487 -0.011 0.000 1.122 50 N HN 1.449 nan 8.380 nan 0.000 0.561 51 G N -0.896 107.897 108.800 -0.012 0.000 2.143 51 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 51 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 51 G C -0.358 174.531 174.900 -0.018 0.000 0.981 51 G CA 0.876 45.970 45.100 -0.010 0.000 0.665 51 G HN 1.080 nan 8.290 nan 0.000 0.528 52 E N -0.748 119.435 120.200 -0.028 0.000 2.293 52 E HA 0.627 4.977 4.350 0.000 0.000 0.270 52 E C -0.287 176.281 176.600 -0.052 0.000 0.879 52 E CA -1.240 55.140 56.400 -0.033 0.000 0.756 52 E CB 2.272 31.956 29.700 -0.027 0.000 1.208 52 E HN 0.234 nan 8.360 nan 0.000 0.428 53 V N 4.066 123.947 119.914 -0.055 0.000 2.393 53 V HA -0.057 4.063 4.120 0.000 0.000 0.257 53 V C 1.118 177.167 176.094 -0.075 0.000 1.040 53 V CA 0.068 62.322 62.300 -0.076 0.000 1.097 53 V CB 0.310 32.095 31.823 -0.064 0.000 1.101 53 V HN 0.738 nan 8.190 nan 0.000 0.479 54 V N 5.448 125.305 119.914 -0.094 0.000 2.379 54 V HA -0.021 4.099 4.120 0.000 0.000 0.245 54 V C 1.275 177.322 176.094 -0.078 0.000 1.044 54 V CA 1.751 64.004 62.300 -0.078 0.000 1.036 54 V CB -0.309 31.465 31.823 -0.082 0.000 0.664 54 V HN 0.824 nan 8.190 nan 0.000 0.453 55 R N -0.907 119.528 120.500 -0.110 0.000 2.906 55 R HA 0.640 4.980 4.340 0.000 0.000 0.258 55 R C -1.279 174.962 176.300 -0.098 0.000 1.156 55 R CA -0.942 55.104 56.100 -0.090 0.000 0.996 55 R CB 1.498 31.748 30.300 -0.082 0.000 1.259 55 R HN -0.029 nan 8.270 nan 0.000 0.462 56 K N 1.219 121.582 120.400 -0.063 0.000 2.695 56 K HA 0.263 4.583 4.320 0.000 0.000 0.255 56 K C -1.385 175.207 176.600 -0.012 0.000 1.016 56 K CA -0.542 55.718 56.287 -0.045 0.000 0.928 56 K CB 1.304 33.784 32.500 -0.033 0.000 1.235 56 K HN 0.486 nan 8.250 nan 0.000 0.467 57 V N 0.701 120.621 119.914 0.009 0.000 3.096 57 V HA 0.855 4.975 4.120 0.000 0.000 0.319 57 V C 0.774 176.896 176.094 0.046 0.000 1.103 57 V CA 0.047 62.370 62.300 0.039 0.000 1.016 57 V CB 1.610 33.480 31.823 0.078 0.000 1.090 57 V HN 0.607 nan 8.190 nan 0.000 0.449 58 G N 0.108 108.934 108.800 0.044 0.000 2.656 58 G HA2 0.323 4.283 3.960 0.000 0.000 0.211 58 G HA3 0.323 4.283 3.960 0.000 0.000 0.211 58 G C 0.556 175.486 174.900 0.050 0.000 1.137 58 G CA 0.812 45.936 45.100 0.040 0.000 0.802 58 G HN 1.123 nan 8.290 nan 0.000 0.527 59 S N -0.580 115.154 115.700 0.056 0.000 2.603 59 S HA 0.535 5.005 4.470 0.000 0.000 0.274 59 S C -1.248 173.386 174.600 0.056 0.000 1.168 59 S CA -0.501 57.729 58.200 0.051 0.000 0.963 59 S CB 1.429 64.647 63.200 0.031 0.000 1.078 59 S HN 0.768 nan 8.310 nan 0.000 0.477 60 V N 1.929 121.872 119.914 0.047 0.000 2.760 60 V HA 0.808 4.928 4.120 0.000 0.000 0.309 60 V C -0.798 175.267 176.094 -0.048 0.000 1.077 60 V CA -0.843 61.463 62.300 0.011 0.000 0.910 60 V CB 1.598 33.434 31.823 0.022 0.000 1.008 60 V HN 0.562 nan 8.190 nan 0.000 0.424 61 V N 5.579 125.460 119.914 -0.055 0.000 2.294 61 V HA 0.459 4.579 4.120 0.000 0.000 0.272 61 V C 0.099 176.132 176.094 -0.101 0.000 1.027 61 V CA -0.201 62.063 62.300 -0.059 0.000 0.823 61 V CB 0.844 32.649 31.823 -0.030 0.000 1.030 61 V HN 0.768 nan 8.190 nan 0.000 0.457 62 I N 5.116 125.597 120.570 -0.148 0.000 2.365 62 I HA 0.399 4.569 4.170 0.000 0.000 0.291 62 I C 0.785 176.838 176.117 -0.105 0.000 1.004 62 I CA -0.471 60.713 61.300 -0.194 0.000 1.311 62 I CB 0.766 38.578 38.000 -0.313 0.000 1.401 62 I HN 0.403 nan 8.210 nan 0.000 0.491 63 R N 3.914 124.361 120.500 -0.088 0.000 2.389 63 R HA 0.123 4.463 4.340 0.000 0.000 0.295 63 R C 1.204 177.480 176.300 -0.041 0.000 1.075 63 R CA 0.050 56.122 56.100 -0.046 0.000 1.005 63 R CB 1.128 31.403 30.300 -0.043 0.000 0.987 63 R HN 0.931 nan 8.270 nan 0.000 0.452 64 G N 1.984 110.782 108.800 -0.003 0.000 2.432 64 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 64 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 64 G C 1.067 175.965 174.900 -0.004 0.000 1.135 64 G CA 0.528 45.633 45.100 0.009 0.000 0.767 64 G HN 0.615 nan 8.290 nan 0.000 0.550 65 D N 0.793 121.186 120.400 -0.012 0.000 2.228 65 D HA -0.144 4.496 4.640 0.000 0.000 0.203 65 D C 2.489 178.777 176.300 -0.020 0.000 0.988 65 D CA 1.772 55.761 54.000 -0.018 0.000 0.864 65 D CB -0.254 40.527 40.800 -0.031 0.000 0.928 65 D HN 0.411 nan 8.370 nan 0.000 0.469 66 T N -2.503 112.032 114.554 -0.031 0.000 3.145 66 T HA 0.273 4.623 4.350 0.000 0.000 0.255 66 T C 0.452 175.123 174.700 -0.048 0.000 1.039 66 T CA -0.530 61.549 62.100 -0.035 0.000 0.928 66 T CB -0.037 68.806 68.868 -0.041 0.000 1.029 66 T HN -0.186 nan 8.240 nan 0.000 0.554 67 V N 1.880 121.767 119.914 -0.045 0.000 2.465 67 V HA 0.292 4.412 4.120 0.000 0.000 0.279 67 V C 1.257 177.331 176.094 -0.034 0.000 1.045 67 V CA -0.441 61.822 62.300 -0.060 0.000 0.938 67 V CB 1.557 33.350 31.823 -0.050 0.000 0.986 67 V HN 0.240 nan 8.190 nan 0.000 0.467 68 V N 4.369 124.243 119.914 -0.067 0.000 2.788 68 V HA 0.296 4.416 4.120 0.000 0.000 0.241 68 V C 0.187 176.367 176.094 0.143 0.000 1.083 68 V CA 1.034 63.344 62.300 0.017 0.000 1.103 68 V CB 0.063 31.888 31.823 0.003 0.000 0.800 68 V HN 0.867 nan 8.190 nan 0.000 0.476 69 F N -2.555 117.396 119.950 0.001 0.000 2.807 69 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 69 F C -1.688 174.109 175.800 -0.004 0.000 1.162 69 F CA -1.490 56.506 58.000 -0.005 0.000 0.910 69 F CB 1.196 40.194 39.000 -0.003 0.000 1.314 69 F HN -0.323 nan 8.300 nan 0.000 0.454 70 V N 1.836 121.982 119.914 0.387 0.000 2.686 70 V HA 0.776 4.896 4.120 0.000 0.000 0.306 70 V C -1.065 175.185 176.094 0.260 0.000 1.065 70 V CA -0.256 62.183 62.300 0.232 0.000 0.894 70 V CB 1.752 33.616 31.823 0.069 0.000 1.004 70 V HN 1.176 nan 8.190 nan 0.000 0.424 71 S N 4.406 120.247 115.700 0.235 0.000 2.619 71 S HA 0.680 5.150 4.470 0.000 0.000 0.280 71 S C -3.052 171.605 174.600 0.095 0.000 1.150 71 S CA -1.481 56.802 58.200 0.137 0.000 0.978 71 S CB 2.490 65.766 63.200 0.126 0.000 1.041 71 S HN 0.515 nan 8.310 nan 0.000 0.485 72 P HA 0.302 nan 4.420 nan 0.000 0.268 72 P C -0.045 177.281 177.300 0.043 0.000 1.205 72 P CA 0.005 63.131 63.100 0.043 0.000 0.771 72 P CB 0.594 32.310 31.700 0.026 0.000 0.858 73 A N 0.000 122.846 122.820 0.043 0.000 0.000 73 A HA 0.000 4.320 4.320 0.000 0.000 0.000 73 A CA 0.000 52.060 52.037 0.038 0.000 0.000 73 A CB 0.000 19.024 19.000 0.040 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000