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 3i9h_1_D DATA FIRST_RESID 2 DATA SEQUENCE KAVTFYEDIN YGGASVSLQP GNYTLSQLNT AKIPNDWMTS LKVPSGWTVD DATA SEQUENCE VYENDNFTGT KWTYTSDTPW VGNDANDKMT SVKIYST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.481 176.600 -0.198 0.000 0.988 2 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 2 K CB 0.000 32.303 32.500 -0.328 0.000 1.064 3 A N 1.231 123.888 122.820 -0.272 0.000 2.583 3 A HA 0.740 5.059 4.320 -0.002 0.000 0.289 3 A C -1.382 176.077 177.584 -0.208 0.000 1.151 3 A CA -0.827 51.134 52.037 -0.126 0.000 0.695 3 A CB 1.853 20.877 19.000 0.039 0.000 1.290 3 A HN 0.350 nan 8.150 nan 0.000 0.419 4 V N 0.921 120.817 119.914 -0.030 0.000 2.539 4 V HA 0.610 4.729 4.120 -0.002 0.000 0.292 4 V C -0.077 175.837 176.094 -0.300 0.000 1.045 4 V CA -0.025 62.174 62.300 -0.168 0.000 0.945 4 V CB 1.581 33.349 31.823 -0.092 0.000 0.993 4 V HN 0.889 nan 8.190 nan 0.000 0.464 5 T N 5.308 119.625 114.554 -0.396 0.000 2.841 5 T HA 0.594 4.943 4.350 -0.002 0.000 0.285 5 T C -0.751 173.660 174.700 -0.482 0.000 0.991 5 T CA -0.148 61.720 62.100 -0.387 0.000 0.966 5 T CB 0.687 69.369 68.868 -0.309 0.000 0.962 5 T HN 0.261 nan 8.240 nan 0.000 0.438 6 F N 2.462 122.374 119.950 -0.063 0.000 2.408 6 F HA 0.571 5.096 4.527 -0.002 0.000 0.344 6 F C -0.181 175.611 175.800 -0.014 0.000 1.112 6 F CA -0.890 57.166 58.000 0.094 0.000 1.096 6 F CB 0.838 39.989 39.000 0.252 0.000 1.129 6 F HN 0.478 nan 8.300 nan 0.000 0.486 7 Y N 0.907 121.303 120.300 0.160 0.000 2.409 7 Y HA 0.216 4.765 4.550 -0.002 0.000 0.339 7 Y C 1.227 176.797 175.900 -0.549 0.000 1.033 7 Y CA -1.029 57.049 58.100 -0.036 0.000 1.094 7 Y CB 1.464 39.952 38.460 0.046 0.000 1.210 7 Y HN 0.696 nan 8.280 nan 0.000 0.456 8 E N 1.109 120.956 120.200 -0.588 0.000 2.017 8 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 8 E C -0.452 175.829 176.600 -0.532 0.000 0.997 8 E CA 1.337 57.091 56.400 -1.077 0.000 0.804 8 E CB 0.160 29.590 29.700 -0.449 0.000 0.757 8 E HN 0.703 nan 8.360 nan 0.000 0.448 9 D N 0.055 120.323 120.400 -0.219 0.000 2.440 9 D HA 0.191 4.830 4.640 -0.002 0.000 0.258 9 D C 0.243 176.477 176.300 -0.110 0.000 1.092 9 D CA -0.595 53.322 54.000 -0.139 0.000 1.016 9 D CB 1.038 41.783 40.800 -0.092 0.000 1.141 9 D HN 0.198 nan 8.370 nan 0.000 0.552 10 I N 0.624 121.136 120.570 -0.096 0.000 3.045 10 I HA -0.152 4.017 4.170 -0.002 0.000 0.288 10 I C 0.301 176.265 176.117 -0.255 0.000 1.238 10 I CA 0.152 61.380 61.300 -0.120 0.000 1.396 10 I CB 0.141 38.023 38.000 -0.198 0.000 1.355 10 I HN 0.339 nan 8.210 nan 0.000 0.601 11 N N 5.760 124.209 118.700 -0.418 0.000 2.727 11 N HA -0.288 4.451 4.740 -0.002 0.000 0.249 11 N C -0.491 174.651 175.510 -0.613 0.000 1.048 11 N CA 1.500 54.183 53.050 -0.611 0.000 0.714 11 N CB -1.509 36.782 38.487 -0.326 0.000 0.959 11 N HN 0.763 nan 8.380 nan 0.000 0.544 12 Y N -3.802 116.271 120.300 -0.378 0.000 3.589 12 Y HA -0.279 4.270 4.550 -0.002 0.000 0.218 12 Y C 1.385 177.095 175.900 -0.317 0.000 1.234 12 Y CA 0.401 58.012 58.100 -0.814 0.000 1.576 12 Y CB -1.701 36.079 38.460 -1.134 0.000 1.487 12 Y HN 0.368 nan 8.280 nan 0.000 0.616 13 G N -0.314 108.465 108.800 -0.034 0.000 2.521 13 G HA2 0.694 4.653 3.960 -0.002 0.000 0.323 13 G HA3 0.694 4.653 3.960 -0.002 0.000 0.323 13 G C 0.542 175.506 174.900 0.107 0.000 1.211 13 G CA 0.201 45.329 45.100 0.047 0.000 0.979 13 G HN 1.096 nan 8.290 nan 0.000 0.490 14 G N -1.055 107.800 108.800 0.091 0.000 2.645 14 G HA2 0.338 4.297 3.960 -0.002 0.000 0.239 14 G HA3 0.338 4.297 3.960 -0.002 0.000 0.239 14 G C 0.521 175.525 174.900 0.173 0.000 1.331 14 G CA 0.150 45.309 45.100 0.099 0.000 0.890 14 G HN 2.052 nan 8.290 nan 0.000 0.572 15 A N -0.395 122.558 122.820 0.223 0.000 2.366 15 A HA 0.802 5.121 4.320 -0.002 0.000 0.249 15 A C 0.910 178.704 177.584 0.350 0.000 1.084 15 A CA 1.359 53.566 52.037 0.284 0.000 0.794 15 A CB 0.324 19.531 19.000 0.345 0.000 1.034 15 A HN 2.525 nan 8.150 nan 0.000 0.491 16 S N -0.964 114.868 115.700 0.220 0.000 2.588 16 S HA 0.763 5.232 4.470 -0.002 0.000 0.275 16 S C -1.144 173.489 174.600 0.054 0.000 1.130 16 S CA -0.637 57.616 58.200 0.088 0.000 0.855 16 S CB 1.589 64.590 63.200 -0.331 0.000 1.116 16 S HN 1.208 nan 8.310 nan 0.000 0.472 17 V N 1.296 121.238 119.914 0.046 0.000 2.711 17 V HA 0.564 4.683 4.120 -0.002 0.000 0.304 17 V C -0.551 175.570 176.094 0.045 0.000 1.097 17 V CA -0.601 61.711 62.300 0.020 0.000 0.906 17 V CB 2.079 33.890 31.823 -0.020 0.000 1.015 17 V HN 1.005 nan 8.190 nan 0.000 0.427 18 S N 5.210 120.907 115.700 -0.005 0.000 2.541 18 S HA 0.829 5.298 4.470 -0.002 0.000 0.283 18 S C -0.580 174.044 174.600 0.040 0.000 1.196 18 S CA -0.520 57.678 58.200 -0.004 0.000 1.062 18 S CB 1.080 64.260 63.200 -0.034 0.000 1.009 18 S HN 0.514 nan 8.310 nan 0.000 0.502 19 L N 2.269 123.544 121.223 0.087 0.000 2.409 19 L HA 0.481 4.820 4.340 -0.002 0.000 0.262 19 L C -0.218 176.778 176.870 0.209 0.000 0.992 19 L CA -0.969 53.920 54.840 0.082 0.000 0.817 19 L CB 1.839 43.870 42.059 -0.046 0.000 1.350 19 L HN 0.437 nan 8.230 nan 0.000 0.411 20 Q N 1.231 121.181 119.800 0.250 0.000 2.237 20 Q HA 0.417 4.756 4.340 -0.002 0.000 0.219 20 Q C -2.270 173.914 176.000 0.307 0.000 0.999 20 Q CA -1.744 54.239 55.803 0.300 0.000 0.959 20 Q CB 0.575 29.443 28.738 0.217 0.000 1.173 20 Q HN 0.275 nan 8.270 nan 0.000 0.527 21 P HA 0.193 nan 4.420 nan 0.000 0.265 21 P C -0.525 176.755 177.300 -0.034 0.000 1.187 21 P CA 0.543 63.596 63.100 -0.079 0.000 0.766 21 P CB 0.371 31.862 31.700 -0.349 0.000 0.820 22 G N 1.512 110.225 108.800 -0.145 0.000 2.321 22 G HA2 0.167 4.126 3.960 -0.002 0.000 0.298 22 G HA3 0.167 4.126 3.960 -0.002 0.000 0.298 22 G C -1.908 172.666 174.900 -0.542 0.000 1.385 22 G CA -0.751 44.092 45.100 -0.430 0.000 0.856 22 G HN 0.378 nan 8.290 nan 0.000 0.584 23 N N 0.426 118.723 118.700 -0.671 0.000 2.558 23 N HA 0.445 5.184 4.740 -0.002 0.000 0.242 23 N C -1.489 173.874 175.510 -0.245 0.000 0.979 23 N CA -0.215 52.538 53.050 -0.495 0.000 0.931 23 N CB 1.077 39.145 38.487 -0.699 0.000 1.122 23 N HN 0.417 nan 8.380 nan 0.000 0.508 24 Y N 0.207 120.687 120.300 0.299 0.000 2.328 24 Y HA 0.285 4.835 4.550 -0.001 0.000 0.337 24 Y C 1.601 177.630 175.900 0.216 0.000 1.008 24 Y CA -0.860 57.384 58.100 0.241 0.000 1.129 24 Y CB 1.032 39.559 38.460 0.111 0.000 1.185 24 Y HN 0.293 nan 8.280 nan 0.000 0.476 25 T N -0.485 114.173 114.554 0.172 0.000 2.810 25 T HA 0.226 4.575 4.350 -0.002 0.000 0.277 25 T C 1.177 175.856 174.700 -0.036 0.000 0.973 25 T CA -0.814 61.224 62.100 -0.102 0.000 0.949 25 T CB 0.819 69.606 68.868 -0.135 0.000 1.075 25 T HN 0.766 nan 8.240 nan 0.000 0.537 26 L N 0.877 122.044 121.223 -0.093 0.000 1.989 26 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 26 L C 2.937 179.779 176.870 -0.046 0.000 1.071 26 L CA 2.373 57.176 54.840 -0.062 0.000 0.749 26 L CB -0.780 41.239 42.059 -0.067 0.000 0.890 26 L HN 1.009 nan 8.230 nan 0.000 0.431 27 S N -1.225 114.450 115.700 -0.041 0.000 2.442 27 S HA -0.235 4.234 4.470 -0.002 0.000 0.236 27 S C 1.656 176.248 174.600 -0.013 0.000 1.007 27 S CA 1.120 59.302 58.200 -0.030 0.000 0.965 27 S CB -0.313 62.871 63.200 -0.027 0.000 0.773 27 S HN 0.597 nan 8.310 nan 0.000 0.504 28 Q N 0.568 120.378 119.800 0.017 0.000 2.163 28 Q HA 0.255 4.594 4.340 -0.002 0.000 0.198 28 Q C 2.199 178.217 176.000 0.030 0.000 0.954 28 Q CA 0.813 56.656 55.803 0.066 0.000 0.851 28 Q CB -0.317 28.520 28.738 0.164 0.000 0.928 28 Q HN 0.498 nan 8.270 nan 0.000 0.459 29 L N 1.012 122.229 121.223 -0.009 0.000 2.093 29 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 29 L C 1.857 178.640 176.870 -0.144 0.000 1.085 29 L CA 0.685 55.458 54.840 -0.111 0.000 0.755 29 L CB -0.386 41.595 42.059 -0.130 0.000 0.904 29 L HN 0.245 nan 8.230 nan 0.000 0.435 30 N N -0.573 118.061 118.700 -0.109 0.000 2.166 30 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 30 N C 1.823 177.271 175.510 -0.103 0.000 1.019 30 N CA 1.772 54.750 53.050 -0.120 0.000 0.856 30 N CB -0.533 37.904 38.487 -0.084 0.000 0.993 30 N HN 0.249 nan 8.380 nan 0.000 0.426 31 T N 0.530 115.044 114.554 -0.067 0.000 2.867 31 T HA -0.003 4.346 4.350 -0.002 0.000 0.268 31 T C 1.572 176.233 174.700 -0.065 0.000 1.057 31 T CA 1.162 63.232 62.100 -0.049 0.000 1.136 31 T CB -0.202 68.656 68.868 -0.016 0.000 0.874 31 T HN 0.326 nan 8.240 nan 0.000 0.466 32 A N 0.842 123.609 122.820 -0.088 0.000 2.276 32 A HA 0.225 4.544 4.320 -0.002 0.000 0.212 32 A C 0.934 178.426 177.584 -0.153 0.000 1.230 32 A CA 0.191 52.162 52.037 -0.110 0.000 0.844 32 A CB -0.542 18.369 19.000 -0.147 0.000 0.860 32 A HN 0.579 nan 8.150 nan 0.000 0.486 33 K N -1.709 118.590 120.400 -0.167 0.000 3.391 33 K HA -0.160 4.159 4.320 -0.002 0.000 0.307 33 K C -0.468 175.900 176.600 -0.386 0.000 1.304 33 K CA 1.093 57.249 56.287 -0.217 0.000 0.904 33 K CB -2.018 30.385 32.500 -0.162 0.000 1.293 33 K HN 0.567 nan 8.250 nan 0.000 0.470 34 I N 2.074 122.391 120.570 -0.423 0.000 2.304 34 I HA 0.203 4.372 4.170 -0.002 0.000 0.291 34 I C -2.082 173.697 176.117 -0.563 0.000 1.018 34 I CA -2.373 58.521 61.300 -0.677 0.000 1.260 34 I CB 0.911 38.615 38.000 -0.494 0.000 1.390 34 I HN -0.196 nan 8.210 nan 0.000 0.475 35 P HA 0.070 nan 4.420 nan 0.000 0.274 35 P C -0.705 176.517 177.300 -0.131 0.000 1.246 35 P CA -0.440 62.435 63.100 -0.374 0.000 0.795 35 P CB 0.512 31.985 31.700 -0.378 0.000 1.006 36 N N 1.597 120.278 118.700 -0.031 0.000 2.530 36 N HA 0.047 4.786 4.740 -0.002 0.000 0.277 36 N C -0.572 175.010 175.510 0.120 0.000 1.168 36 N CA 0.330 53.401 53.050 0.036 0.000 0.979 36 N CB -0.472 38.026 38.487 0.018 0.000 1.141 36 N HN 0.347 nan 8.380 nan 0.000 0.459 37 D N 1.596 122.079 120.400 0.139 0.000 2.803 37 D HA -0.239 4.400 4.640 -0.002 0.000 0.233 37 D C -0.085 176.352 176.300 0.228 0.000 1.182 37 D CA 0.563 54.652 54.000 0.149 0.000 0.726 37 D CB -1.140 39.724 40.800 0.108 0.000 0.987 37 D HN 0.772 nan 8.370 nan 0.000 0.412 38 W N 0.324 121.626 121.300 0.003 0.000 2.926 38 W HA 0.213 4.872 4.660 -0.002 0.000 0.221 38 W C 0.304 176.839 176.519 0.026 0.000 1.030 38 W CA -0.351 57.001 57.345 0.012 0.000 1.330 38 W CB 0.231 29.694 29.460 0.005 0.000 0.787 38 W HN 0.062 nan 8.180 nan 0.000 0.736 39 M N 2.463 122.158 119.600 0.158 0.000 2.219 39 M HA 0.165 4.644 4.480 -0.002 0.000 0.353 39 M C 0.038 176.237 176.300 -0.167 0.000 1.304 39 M CA 1.099 56.344 55.300 -0.092 0.000 1.115 39 M CB 1.396 34.114 32.600 0.197 0.000 1.664 39 M HN 0.087 nan 8.290 nan 0.000 0.459 40 T N 1.758 116.183 114.554 -0.215 0.000 2.964 40 T HA 0.144 4.493 4.350 -0.002 0.000 0.250 40 T C 0.050 174.689 174.700 -0.101 0.000 0.982 40 T CA 0.364 62.383 62.100 -0.135 0.000 0.959 40 T CB 0.302 69.135 68.868 -0.059 0.000 1.141 40 T HN 0.820 nan 8.240 nan 0.000 0.494 41 S N 1.362 117.028 115.700 -0.056 0.000 2.607 41 S HA 0.842 5.310 4.470 -0.002 0.000 0.273 41 S C -1.557 173.145 174.600 0.171 0.000 1.148 41 S CA -1.047 57.132 58.200 -0.034 0.000 0.833 41 S CB 2.089 65.176 63.200 -0.189 0.000 1.130 41 S HN 0.464 nan 8.310 nan 0.000 0.470 42 L N -1.652 119.678 121.223 0.178 0.000 2.582 42 L HA 0.729 5.068 4.340 -0.002 0.000 0.257 42 L C -1.720 175.229 176.870 0.130 0.000 0.974 42 L CA -1.145 53.804 54.840 0.182 0.000 0.851 42 L CB 1.866 43.874 42.059 -0.084 0.000 1.424 42 L HN 0.676 nan 8.230 nan 0.000 0.412 43 K N 1.705 122.123 120.400 0.030 0.000 2.182 43 K HA 0.760 5.079 4.320 -0.002 0.000 0.262 43 K C -1.360 175.166 176.600 -0.123 0.000 0.957 43 K CA -0.871 55.363 56.287 -0.087 0.000 0.842 43 K CB 2.745 35.149 32.500 -0.160 0.000 1.099 43 K HN 0.469 nan 8.250 nan 0.000 0.438 44 V N 4.219 124.082 119.914 -0.086 0.000 2.483 44 V HA 0.256 4.375 4.120 -0.002 0.000 0.297 44 V C -2.386 173.617 176.094 -0.152 0.000 1.027 44 V CA -2.288 59.974 62.300 -0.063 0.000 0.855 44 V CB 1.534 33.406 31.823 0.082 0.000 0.995 44 V HN 0.656 nan 8.190 nan 0.000 0.424 45 P HA 0.134 nan 4.420 nan 0.000 0.266 45 P C -0.012 177.109 177.300 -0.298 0.000 1.195 45 P CA 0.259 63.021 63.100 -0.563 0.000 0.768 45 P CB 0.413 31.276 31.700 -1.395 0.000 0.838 46 S N 2.023 117.620 115.700 -0.171 0.000 2.552 46 S HA 0.325 4.794 4.470 -0.002 0.000 0.289 46 S C 1.544 176.191 174.600 0.078 0.000 1.304 46 S CA 1.071 59.257 58.200 -0.022 0.000 1.063 46 S CB -0.324 62.866 63.200 -0.017 0.000 0.848 46 S HN 0.907 nan 8.310 nan 0.000 0.499 47 G N 1.618 110.518 108.800 0.168 0.000 2.175 47 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.244 47 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.244 47 G C -0.317 174.849 174.900 0.443 0.000 0.982 47 G CA -0.248 45.007 45.100 0.258 0.000 0.641 47 G HN 0.540 nan 8.290 nan 0.000 0.527 48 W N 0.337 121.678 121.300 0.068 0.000 2.576 48 W HA 0.787 5.447 4.660 0.000 0.000 0.360 48 W C 0.282 176.873 176.519 0.120 0.000 1.109 48 W CA -0.427 56.979 57.345 0.102 0.000 1.237 48 W CB 1.446 30.964 29.460 0.098 0.000 1.369 48 W HN 0.060 nan 8.180 nan 0.000 0.609 49 T N 1.494 116.277 114.554 0.382 0.000 2.886 49 T HA 0.563 4.912 4.350 -0.002 0.000 0.292 49 T C -1.308 173.633 174.700 0.402 0.000 1.012 49 T CA -0.588 61.696 62.100 0.307 0.000 0.982 49 T CB 1.608 70.572 68.868 0.160 0.000 1.018 49 T HN 0.058 nan 8.240 nan 0.000 0.451 50 V N 3.301 123.443 119.914 0.381 0.000 2.407 50 V HA 0.396 4.515 4.120 -0.002 0.000 0.291 50 V C -0.828 175.505 176.094 0.399 0.000 1.018 50 V CA -0.915 61.648 62.300 0.439 0.000 0.842 50 V CB 1.760 33.867 31.823 0.474 0.000 0.996 50 V HN 0.823 nan 8.190 nan 0.000 0.426 51 D N 3.894 124.510 120.400 0.360 0.000 2.443 51 D HA 0.342 4.981 4.640 -0.002 0.000 0.221 51 D C -0.278 176.118 176.300 0.160 0.000 1.097 51 D CA -0.033 54.059 54.000 0.154 0.000 0.865 51 D CB 2.133 42.983 40.800 0.083 0.000 1.034 51 D HN 0.251 nan 8.370 nan 0.000 0.511 52 V N 3.722 123.780 119.914 0.241 0.000 2.461 52 V HA 0.161 4.280 4.120 -0.002 0.000 0.275 52 V C -0.320 175.890 176.094 0.193 0.000 1.047 52 V CA -0.375 62.154 62.300 0.381 0.000 0.955 52 V CB 0.070 32.262 31.823 0.616 0.000 0.988 52 V HN 0.329 nan 8.190 nan 0.000 0.471 53 Y N 2.084 122.579 120.300 0.326 0.000 2.360 53 Y HA 0.265 4.814 4.550 -0.002 0.000 0.337 53 Y C 1.288 177.320 175.900 0.219 0.000 1.039 53 Y CA -0.531 57.681 58.100 0.187 0.000 1.109 53 Y CB 1.482 40.032 38.460 0.150 0.000 1.201 53 Y HN 0.711 nan 8.280 nan 0.000 0.458 54 E N 1.778 122.132 120.200 0.257 0.000 2.051 54 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 54 E C -0.164 176.557 176.600 0.202 0.000 0.991 54 E CA 1.008 57.586 56.400 0.297 0.000 0.799 54 E CB 0.208 29.983 29.700 0.126 0.000 0.748 54 E HN 0.651 nan 8.360 nan 0.000 0.449 55 N N 0.733 119.514 118.700 0.135 0.000 2.563 55 N HA 0.075 4.814 4.740 -0.002 0.000 0.288 55 N C -0.733 174.766 175.510 -0.018 0.000 1.246 55 N CA -0.535 52.548 53.050 0.054 0.000 0.946 55 N CB 0.769 39.268 38.487 0.020 0.000 1.213 55 N HN 0.020 nan 8.380 nan 0.000 0.578 56 D N 0.222 120.572 120.400 -0.083 0.000 2.361 56 D HA 0.086 4.725 4.640 -0.002 0.000 0.239 56 D C 0.008 176.099 176.300 -0.350 0.000 1.200 56 D CA 0.427 54.308 54.000 -0.198 0.000 0.915 56 D CB 0.195 40.904 40.800 -0.152 0.000 1.170 56 D HN 0.367 nan 8.370 nan 0.000 0.444 57 N N 1.902 120.218 118.700 -0.641 0.000 2.735 57 N HA -0.261 4.477 4.740 -0.002 0.000 0.248 57 N C -0.271 174.720 175.510 -0.865 0.000 1.083 57 N CA 0.884 53.409 53.050 -0.875 0.000 0.703 57 N CB -1.610 36.659 38.487 -0.364 0.000 1.005 57 N HN 0.557 nan 8.380 nan 0.000 0.550 58 F N -2.550 117.150 119.950 -0.418 0.000 3.027 58 F HA -0.275 4.251 4.527 -0.001 0.000 0.276 58 F C 1.081 176.391 175.800 -0.817 0.000 0.967 58 F CA 0.890 58.204 58.000 -1.143 0.000 0.929 58 F CB -2.579 35.781 39.000 -1.067 0.000 0.873 58 F HN 0.283 nan 8.300 nan 0.000 0.787 59 T N -2.126 112.284 114.554 -0.241 0.000 2.864 59 T HA 0.908 5.257 4.350 -0.002 0.000 0.289 59 T C 0.413 175.175 174.700 0.105 0.000 1.082 59 T CA -0.308 61.785 62.100 -0.011 0.000 1.009 59 T CB 2.067 70.906 68.868 -0.047 0.000 1.234 59 T HN 1.793 nan 8.240 nan 0.000 0.526 60 G N 0.394 109.232 108.800 0.064 0.000 2.660 60 G HA2 -0.001 3.957 3.960 -0.002 0.000 0.215 60 G HA3 -0.001 3.957 3.960 -0.002 0.000 0.215 60 G C -0.173 174.700 174.900 -0.043 0.000 1.345 60 G CA -0.438 44.674 45.100 0.021 0.000 0.877 60 G HN 1.165 nan 8.290 nan 0.000 0.549 61 T N 1.515 115.946 114.554 -0.205 0.000 2.932 61 T HA 0.432 4.781 4.350 -0.002 0.000 0.312 61 T C 0.532 174.786 174.700 -0.745 0.000 1.071 61 T CA 0.682 62.479 62.100 -0.506 0.000 1.128 61 T CB 0.951 69.387 68.868 -0.721 0.000 0.984 61 T HN 0.660 nan 8.240 nan 0.000 0.549 62 K N 2.665 122.604 120.400 -0.769 0.000 2.463 62 K HA 0.232 4.551 4.320 -0.002 0.000 0.255 62 K C -1.378 174.788 176.600 -0.723 0.000 0.942 62 K CA -0.644 55.189 56.287 -0.757 0.000 0.814 62 K CB 1.061 33.176 32.500 -0.642 0.000 1.122 62 K HN 0.597 nan 8.250 nan 0.000 0.425 63 W N 3.059 124.234 121.300 -0.209 0.000 2.433 63 W HA 0.275 4.933 4.660 -0.002 0.000 0.315 63 W C -0.227 176.045 176.519 -0.412 0.000 1.087 63 W CA -0.668 56.509 57.345 -0.280 0.000 1.205 63 W CB 1.868 31.237 29.460 -0.151 0.000 1.288 63 W HN 0.387 nan 8.180 nan 0.000 0.504 64 T N 3.484 117.829 114.554 -0.347 0.000 2.829 64 T HA 0.507 4.856 4.350 -0.002 0.000 0.282 64 T C -1.208 173.170 174.700 -0.535 0.000 0.990 64 T CA -0.139 61.788 62.100 -0.288 0.000 1.028 64 T CB 0.886 69.665 68.868 -0.149 0.000 0.951 64 T HN 0.101 nan 8.240 nan 0.000 0.460 65 Y N 0.726 121.108 120.300 0.137 0.000 2.386 65 Y HA 0.401 4.950 4.550 -0.002 0.000 0.334 65 Y C 1.172 177.149 175.900 0.129 0.000 1.002 65 Y CA -1.035 57.140 58.100 0.125 0.000 1.068 65 Y CB 1.958 40.501 38.460 0.138 0.000 1.203 65 Y HN 0.745 nan 8.280 nan 0.000 0.443 66 T N -2.930 111.759 114.554 0.226 0.000 3.043 66 T HA 0.430 4.779 4.350 -0.002 0.000 0.272 66 T C 0.180 174.968 174.700 0.147 0.000 0.990 66 T CA -0.164 62.044 62.100 0.179 0.000 0.897 66 T CB 0.172 69.113 68.868 0.121 0.000 1.111 66 T HN 0.355 nan 8.240 nan 0.000 0.529 67 S N 0.917 116.711 115.700 0.155 0.000 2.685 67 S HA 0.511 4.980 4.470 -0.002 0.000 0.282 67 S C -1.547 173.117 174.600 0.107 0.000 1.159 67 S CA -0.926 57.337 58.200 0.104 0.000 0.833 67 S CB 1.482 64.737 63.200 0.092 0.000 1.151 67 S HN 0.266 nan 8.310 nan 0.000 0.485 68 D N 2.410 122.850 120.400 0.066 0.000 2.455 68 D HA 0.273 4.912 4.640 -0.002 0.000 0.241 68 D C -0.501 175.892 176.300 0.155 0.000 1.138 68 D CA 0.802 54.850 54.000 0.080 0.000 0.877 68 D CB 0.497 41.315 40.800 0.030 0.000 1.187 68 D HN 0.326 nan 8.370 nan 0.000 0.451 69 T N 3.482 118.142 114.554 0.178 0.000 2.963 69 T HA 0.235 4.584 4.350 -0.002 0.000 0.328 69 T C -1.780 172.930 174.700 0.017 0.000 1.048 69 T CA -1.125 61.035 62.100 0.099 0.000 1.033 69 T CB 2.215 71.080 68.868 -0.005 0.000 1.010 69 T HN 0.192 nan 8.240 nan 0.000 0.469 70 P HA -0.004 nan 4.420 nan 0.000 0.229 70 P C -0.024 177.170 177.300 -0.175 0.000 1.160 70 P CA 0.475 63.230 63.100 -0.576 0.000 0.777 70 P CB 0.650 32.032 31.700 -0.531 0.000 0.814 71 W N 0.859 122.012 121.300 -0.245 0.000 2.934 71 W HA 0.271 4.930 4.660 -0.001 0.000 0.333 71 W C 0.292 176.742 176.519 -0.115 0.000 1.035 71 W CA -0.780 56.454 57.345 -0.184 0.000 1.256 71 W CB 1.935 31.305 29.460 -0.151 0.000 1.306 71 W HN -0.384 nan 8.180 nan 0.000 0.430 72 V N 3.540 123.068 119.914 -0.643 0.000 3.217 72 V HA 0.424 4.543 4.120 -0.002 0.000 0.264 72 V C 0.764 176.279 176.094 -0.966 0.000 1.135 72 V CA 1.500 63.415 62.300 -0.642 0.000 1.142 72 V CB -0.887 30.611 31.823 -0.542 0.000 0.754 72 V HN 1.090 nan 8.190 nan 0.000 0.484 73 G N 0.599 108.205 108.800 -1.990 0.000 2.675 73 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.686 73 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.686 73 G C -0.035 174.310 174.900 -0.924 0.000 1.215 73 G CA 0.003 44.275 45.100 -1.379 0.000 0.777 73 G HN 0.226 nan 8.290 nan 0.000 0.638 74 N N 0.356 118.881 118.700 -0.291 0.000 2.137 74 N HA -0.137 4.602 4.740 -0.002 0.000 0.190 74 N C 1.536 176.958 175.510 -0.147 0.000 1.017 74 N CA 1.897 54.905 53.050 -0.070 0.000 0.859 74 N CB -0.126 38.418 38.487 0.096 0.000 1.002 74 N HN 0.629 nan 8.380 nan 0.000 0.428 75 D N 0.696 121.004 120.400 -0.154 0.000 2.117 75 D HA -0.024 4.615 4.640 -0.002 0.000 0.198 75 D C 1.701 177.834 176.300 -0.278 0.000 0.982 75 D CA 1.089 55.048 54.000 -0.068 0.000 0.828 75 D CB -0.212 40.643 40.800 0.092 0.000 0.967 75 D HN 0.271 nan 8.370 nan 0.000 0.464 76 A N 0.054 122.404 122.820 -0.783 0.000 2.178 76 A HA 0.002 4.321 4.320 -0.002 0.000 0.211 76 A C 1.026 178.097 177.584 -0.855 0.000 1.157 76 A CA -0.144 50.934 52.037 -1.599 0.000 0.780 76 A CB -0.380 17.353 19.000 -2.111 0.000 0.828 76 A HN 0.118 nan 8.150 nan 0.000 0.476 77 N N 1.656 120.007 118.700 -0.581 0.000 2.411 77 N HA 0.047 4.786 4.740 -0.002 0.000 0.261 77 N C -0.607 174.790 175.510 -0.188 0.000 1.248 77 N CA 0.630 53.458 53.050 -0.371 0.000 0.885 77 N CB -0.028 38.294 38.487 -0.275 0.000 1.062 77 N HN 0.219 nan 8.380 nan 0.000 0.471 78 D N 1.761 122.087 120.400 -0.123 0.000 2.772 78 D HA -0.197 4.442 4.640 -0.002 0.000 0.233 78 D C -0.051 176.261 176.300 0.021 0.000 1.143 78 D CA 0.862 54.851 54.000 -0.019 0.000 0.700 78 D CB -0.534 40.272 40.800 0.010 0.000 1.076 78 D HN 0.743 nan 8.370 nan 0.000 0.430 79 K N -0.868 119.534 120.400 0.004 0.000 2.481 79 K HA 0.187 4.506 4.320 -0.002 0.000 0.210 79 K C 1.045 177.768 176.600 0.205 0.000 1.161 79 K CA -0.399 55.956 56.287 0.113 0.000 1.023 79 K CB 0.739 33.334 32.500 0.158 0.000 0.971 79 K HN 0.158 nan 8.250 nan 0.000 0.577 80 M N 1.801 121.507 119.600 0.177 0.000 2.390 80 M HA -0.060 4.419 4.480 -0.002 0.000 0.353 80 M C -0.064 176.330 176.300 0.157 0.000 1.623 80 M CA 1.021 56.452 55.300 0.218 0.000 1.065 80 M CB 0.598 33.297 32.600 0.165 0.000 2.025 80 M HN -0.032 nan 8.290 nan 0.000 0.461 81 T N 1.845 116.495 114.554 0.159 0.000 2.955 81 T HA 0.174 4.523 4.350 -0.002 0.000 0.251 81 T C -0.236 174.485 174.700 0.034 0.000 1.002 81 T CA 0.462 62.607 62.100 0.076 0.000 0.970 81 T CB 0.249 69.153 68.868 0.060 0.000 1.091 81 T HN 0.827 nan 8.240 nan 0.000 0.495 82 S N 0.015 115.777 115.700 0.104 0.000 2.570 82 S HA 0.797 5.266 4.470 -0.002 0.000 0.270 82 S C -1.575 173.251 174.600 0.377 0.000 1.149 82 S CA -0.759 57.498 58.200 0.095 0.000 0.837 82 S CB 2.304 65.342 63.200 -0.271 0.000 1.124 82 S HN 0.112 nan 8.310 nan 0.000 0.465 83 V N 0.606 120.835 119.914 0.525 0.000 3.077 83 V HA 0.662 4.781 4.120 -0.002 0.000 0.299 83 V C -2.078 174.370 176.094 0.590 0.000 1.276 83 V CA -0.634 62.030 62.300 0.606 0.000 0.993 83 V CB 2.214 34.253 31.823 0.360 0.000 1.076 83 V HN 1.064 nan 8.190 nan 0.000 0.434 84 K N 5.802 126.491 120.400 0.482 0.000 2.345 84 K HA 0.691 5.010 4.320 -0.002 0.000 0.255 84 K C -1.343 175.350 176.600 0.156 0.000 0.934 84 K CA -0.544 55.828 56.287 0.142 0.000 0.801 84 K CB 2.305 34.802 32.500 -0.005 0.000 1.137 84 K HN 0.583 nan 8.250 nan 0.000 0.424 85 I N 3.462 124.029 120.570 -0.005 0.000 2.406 85 I HA 0.331 4.500 4.170 -0.002 0.000 0.290 85 I C -1.110 174.864 176.117 -0.238 0.000 0.999 85 I CA -0.943 60.413 61.300 0.094 0.000 1.124 85 I CB 0.924 39.099 38.000 0.291 0.000 1.289 85 I HN 0.460 nan 8.210 nan 0.000 0.441 86 Y N 2.852 123.125 120.300 -0.046 0.000 2.429 86 Y HA 0.236 4.785 4.550 -0.003 0.000 0.342 86 Y C 1.113 176.720 175.900 -0.487 0.000 1.004 86 Y CA -0.909 57.065 58.100 -0.210 0.000 1.075 86 Y CB 2.019 40.416 38.460 -0.105 0.000 1.214 86 Y HN 0.570 nan 8.280 nan 0.000 0.455 87 S N -0.678 114.645 115.700 -0.629 0.000 2.605 87 S HA 0.147 4.616 4.470 -0.002 0.000 0.217 87 S C 0.342 174.725 174.600 -0.363 0.000 0.958 87 S CA 0.218 57.678 58.200 -1.234 0.000 0.919 87 S CB -0.786 61.785 63.200 -1.048 0.000 0.780 87 S HN 0.879 nan 8.310 nan 0.000 0.507 88 T N 0.000 114.484 114.554 -0.117 0.000 3.816 88 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 88 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 88 T CB 0.000 68.891 68.868 0.038 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658