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 1u3h_1_E DATA FIRST_RESID 2 DATA SEQUENCE QVRQSPQSLT VWEGETAILN cSYENSAFDY FPWYQQFPGE GPALLISILS DATA SEQUENCE VSDKKEDGXR FTIFFNKREK KLSLHIADSQ PGDSATYFcA ASXXXXANSG DATA SEQUENCE TYQRFGTGTK LQVVP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.125 176.000 0.208 0.000 1.003 2 Q CA 0.000 55.923 55.803 0.201 0.000 1.022 2 Q CB 0.000 28.821 28.738 0.138 0.000 1.108 3 V N 2.915 122.897 119.914 0.113 0.000 2.532 3 V HA 0.642 4.762 4.120 0.000 0.000 0.295 3 V C -0.470 175.684 176.094 0.101 0.000 1.041 3 V CA -0.513 61.845 62.300 0.096 0.000 0.926 3 V CB 1.615 33.417 31.823 -0.035 0.000 0.992 3 V HN 0.664 nan 8.190 nan 0.000 0.457 4 R N 3.513 124.082 120.500 0.116 0.000 2.422 4 R HA 0.412 4.752 4.340 0.000 0.000 0.307 4 R C -0.927 175.429 176.300 0.094 0.000 1.004 4 R CA -0.533 55.624 56.100 0.095 0.000 0.882 4 R CB 1.784 32.136 30.300 0.087 0.000 1.164 4 R HN 0.689 nan 8.270 nan 0.000 0.489 5 Q N 1.362 121.216 119.800 0.091 0.000 2.294 5 Q HA 0.112 4.452 4.340 0.000 0.000 0.257 5 Q C 0.574 176.631 176.000 0.096 0.000 0.955 5 Q CA -0.102 55.766 55.803 0.109 0.000 0.936 5 Q CB 2.117 30.922 28.738 0.113 0.000 1.188 5 Q HN 0.546 nan 8.270 nan 0.000 0.420 6 S N 3.828 119.589 115.700 0.100 0.000 2.406 6 S HA -0.013 4.457 4.470 0.000 0.000 0.211 6 S C -1.530 173.104 174.600 0.056 0.000 1.045 6 S CA 0.360 58.601 58.200 0.069 0.000 1.058 6 S CB -0.596 62.641 63.200 0.061 0.000 1.044 6 S HN 0.480 nan 8.310 nan 0.000 0.413 7 P HA 0.077 nan 4.420 nan 0.000 0.258 7 P C 0.278 177.600 177.300 0.035 0.000 1.214 7 P CA 0.084 63.205 63.100 0.035 0.000 0.872 7 P CB 0.354 32.071 31.700 0.029 0.000 0.890 8 Q N 1.525 121.339 119.800 0.024 0.000 2.152 8 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 8 Q C 0.596 176.600 176.000 0.007 0.000 0.985 8 Q CA 1.509 57.323 55.803 0.019 0.000 0.863 8 Q CB -0.473 28.273 28.738 0.014 0.000 0.904 8 Q HN 0.404 nan 8.270 nan 0.000 0.422 9 S N -0.912 114.788 115.700 0.001 0.000 2.535 9 S HA 0.584 5.054 4.470 0.000 0.000 0.272 9 S C -2.159 172.434 174.600 -0.012 0.000 1.149 9 S CA -0.867 57.328 58.200 -0.008 0.000 0.888 9 S CB 1.308 64.500 63.200 -0.014 0.000 1.110 9 S HN 0.198 nan 8.310 nan 0.000 0.463 10 L N 3.399 124.615 121.223 -0.012 0.000 2.470 10 L HA 0.759 5.099 4.340 0.000 0.000 0.268 10 L C -1.036 175.813 176.870 -0.035 0.000 0.964 10 L CA 0.263 55.088 54.840 -0.025 0.000 0.839 10 L CB 2.192 44.247 42.059 -0.006 0.000 1.276 10 L HN 0.703 nan 8.230 nan 0.000 0.403 11 T N 3.977 118.484 114.554 -0.079 0.000 2.824 11 T HA 0.836 5.186 4.350 0.000 0.000 0.282 11 T C -1.120 173.471 174.700 -0.182 0.000 0.993 11 T CA -0.439 61.599 62.100 -0.105 0.000 0.967 11 T CB 1.673 70.469 68.868 -0.119 0.000 0.960 11 T HN 0.381 nan 8.240 nan 0.000 0.441 12 V N 2.331 122.150 119.914 -0.157 0.000 3.087 12 V HA 0.450 4.570 4.120 0.000 0.000 0.306 12 V C -1.057 174.989 176.094 -0.081 0.000 1.187 12 V CA -1.239 60.944 62.300 -0.196 0.000 0.999 12 V CB 2.439 34.210 31.823 -0.086 0.000 1.049 12 V HN 0.807 nan 8.190 nan 0.000 0.431 13 W N 2.408 123.709 121.300 0.001 0.000 2.303 13 W HA 0.273 4.933 4.660 -0.000 0.000 0.318 13 W C 0.840 177.359 176.519 -0.000 0.000 1.362 13 W CA -0.236 57.109 57.345 0.001 0.000 1.234 13 W CB 0.181 29.639 29.460 -0.004 0.000 1.248 13 W HN 0.839 nan 8.180 nan 0.000 0.546 14 E N 1.305 121.648 120.200 0.238 0.000 2.696 14 E HA 0.007 4.357 4.350 0.000 0.000 0.270 14 E C 1.329 177.991 176.600 0.102 0.000 0.958 14 E CA 1.838 58.316 56.400 0.132 0.000 0.964 14 E CB 0.227 29.987 29.700 0.100 0.000 0.948 14 E HN 0.756 nan 8.360 nan 0.000 0.472 15 G N 3.285 112.121 108.800 0.060 0.000 2.299 15 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 15 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 15 G C 0.198 175.117 174.900 0.032 0.000 1.027 15 G CA 0.372 45.493 45.100 0.035 0.000 0.619 15 G HN 0.638 nan 8.290 nan 0.000 0.513 16 E N 0.301 120.535 120.200 0.057 0.000 2.620 16 E HA 0.500 4.850 4.350 0.000 0.000 0.255 16 E C -0.212 176.387 176.600 -0.001 0.000 1.346 16 E CA 0.308 56.732 56.400 0.039 0.000 1.013 16 E CB 0.311 30.052 29.700 0.069 0.000 1.131 16 E HN 0.109 nan 8.360 nan 0.000 0.608 17 T N 1.000 115.537 114.554 -0.029 0.000 2.801 17 T HA 0.408 4.758 4.350 0.000 0.000 0.306 17 T C -0.590 174.048 174.700 -0.103 0.000 1.020 17 T CA -0.577 61.483 62.100 -0.066 0.000 0.948 17 T CB 0.828 69.646 68.868 -0.084 0.000 0.962 17 T HN 0.466 nan 8.240 nan 0.000 0.465 18 A N 4.998 127.771 122.820 -0.078 0.000 2.354 18 A HA 0.631 4.951 4.320 0.000 0.000 0.281 18 A C 0.189 177.693 177.584 -0.134 0.000 1.174 18 A CA -0.516 51.473 52.037 -0.079 0.000 0.828 18 A CB -0.159 18.833 19.000 -0.013 0.000 1.099 18 A HN 0.872 nan 8.150 nan 0.000 0.516 19 I N 2.091 122.548 120.570 -0.188 0.000 2.566 19 I HA 0.413 4.583 4.170 0.000 0.000 0.303 19 I C -0.409 175.663 176.117 -0.074 0.000 0.983 19 I CA -0.440 60.718 61.300 -0.236 0.000 1.235 19 I CB 1.407 39.192 38.000 -0.358 0.000 1.386 19 I HN 0.469 nan 8.210 nan 0.000 0.494 20 L N 5.201 126.416 121.223 -0.014 0.000 2.568 20 L HA 0.356 4.696 4.340 0.000 0.000 0.262 20 L C -0.852 176.144 176.870 0.210 0.000 0.980 20 L CA -0.703 54.192 54.840 0.091 0.000 0.882 20 L CB 1.220 43.334 42.059 0.091 0.000 1.198 20 L HN 0.566 nan 8.230 nan 0.000 0.425 21 N N 1.483 120.302 118.700 0.197 0.000 2.503 21 N HA 0.423 5.163 4.740 0.000 0.000 0.267 21 N C -0.658 175.033 175.510 0.303 0.000 1.214 21 N CA -0.210 52.971 53.050 0.219 0.000 0.959 21 N CB 2.337 40.893 38.487 0.115 0.000 1.142 21 N HN 0.470 nan 8.380 nan 0.000 0.455 22 c N 0.277 119.043 118.600 0.276 0.000 3.082 22 c HA 0.710 5.280 4.570 0.000 0.000 0.324 22 c C -0.914 173.275 174.090 0.165 0.000 1.210 22 c CA -0.271 56.193 56.329 0.226 0.000 1.366 22 c CB 0.811 43.474 42.510 0.255 0.000 1.756 22 c HN 0.943 nan 8.230 nan 0.000 0.485 23 S N 2.466 118.261 115.700 0.158 0.000 2.588 23 S HA 0.923 5.393 4.470 0.000 0.000 0.269 23 S C -1.329 173.404 174.600 0.221 0.000 1.157 23 S CA -0.582 57.672 58.200 0.090 0.000 0.824 23 S CB 1.596 64.790 63.200 -0.009 0.000 1.126 23 S HN 1.869 nan 8.310 nan 0.000 0.464 24 Y N -1.327 119.054 120.300 0.135 0.000 2.713 24 Y HA 0.717 5.267 4.550 0.000 0.000 0.335 24 Y C -0.594 175.418 175.900 0.187 0.000 1.222 24 Y CA -0.797 57.424 58.100 0.203 0.000 1.061 24 Y CB 0.819 39.482 38.460 0.340 0.000 1.314 24 Y HN 0.824 nan 8.280 nan 0.000 0.453 25 E N 0.184 120.587 120.200 0.338 0.000 2.995 25 E HA 0.224 4.574 4.350 0.000 0.000 0.203 25 E C -1.253 175.477 176.600 0.216 0.000 0.980 25 E CA -0.391 56.117 56.400 0.180 0.000 1.172 25 E CB 0.243 29.997 29.700 0.090 0.000 1.088 25 E HN 0.687 nan 8.360 nan 0.000 0.463 26 N N 1.355 120.287 118.700 0.387 0.000 2.776 26 N HA 0.028 4.768 4.740 0.000 0.000 0.245 26 N C 0.611 176.188 175.510 0.111 0.000 1.121 26 N CA -0.054 53.009 53.050 0.022 0.000 0.852 26 N CB 0.914 39.074 38.487 -0.545 0.000 1.142 26 N HN 0.164 nan 8.380 nan 0.000 0.514 27 S N 1.285 117.079 115.700 0.157 0.000 2.461 27 S HA -0.237 4.233 4.470 0.000 0.000 0.246 27 S C 1.704 176.386 174.600 0.136 0.000 1.007 27 S CA 1.009 59.338 58.200 0.215 0.000 0.976 27 S CB -0.171 63.105 63.200 0.126 0.000 0.763 27 S HN 0.595 nan 8.310 nan 0.000 0.508 28 A N 0.281 123.066 122.820 -0.059 0.000 2.208 28 A HA 0.385 4.705 4.320 0.000 0.000 0.209 28 A C 0.348 177.884 177.584 -0.079 0.000 1.161 28 A CA -0.185 51.791 52.037 -0.100 0.000 0.782 28 A CB -0.494 18.388 19.000 -0.197 0.000 0.816 28 A HN 0.397 nan 8.150 nan 0.000 0.477 29 F N 1.377 121.305 119.950 -0.037 0.000 2.484 29 F HA 0.220 4.747 4.527 -0.000 0.000 0.360 29 F C 1.333 177.062 175.800 -0.119 0.000 1.101 29 F CA -0.277 57.570 58.000 -0.256 0.000 1.251 29 F CB 0.776 39.423 39.000 -0.588 0.000 1.132 29 F HN 0.437 nan 8.300 nan 0.000 0.570 30 D N 0.988 121.372 120.400 -0.026 0.000 2.449 30 D HA -0.026 4.614 4.640 0.000 0.000 0.255 30 D C -0.568 175.764 176.300 0.053 0.000 1.121 30 D CA 0.189 54.247 54.000 0.095 0.000 0.830 30 D CB -0.259 40.584 40.800 0.072 0.000 1.280 30 D HN 0.348 nan 8.370 nan 0.000 0.522 31 Y N 0.972 121.012 120.300 -0.434 0.000 2.341 31 Y HA 0.523 5.073 4.550 0.000 0.000 0.338 31 Y C -1.774 173.743 175.900 -0.639 0.000 0.965 31 Y CA -1.778 56.135 58.100 -0.313 0.000 1.108 31 Y CB 1.137 39.464 38.460 -0.222 0.000 1.180 31 Y HN -0.272 nan 8.280 nan 0.000 0.458 32 F N 7.970 127.597 119.950 -0.539 0.000 2.686 32 F HA 0.407 4.934 4.527 0.000 0.000 0.365 32 F C -2.585 172.885 175.800 -0.550 0.000 1.196 32 F CA -2.488 55.198 58.000 -0.523 0.000 1.198 32 F CB 0.938 39.822 39.000 -0.192 0.000 1.454 32 F HN 0.307 nan 8.300 nan 0.000 0.539 33 P HA 0.124 nan 4.420 nan 0.000 0.284 33 P C -1.071 176.140 177.300 -0.150 0.000 1.253 33 P CA -0.230 62.617 63.100 -0.421 0.000 0.800 33 P CB 1.116 32.501 31.700 -0.526 0.000 0.961 34 W N 2.492 123.713 121.300 -0.131 0.000 2.475 34 W HA 0.387 5.047 4.660 -0.000 0.000 0.317 34 W C -0.420 176.106 176.519 0.012 0.000 1.046 34 W CA 0.060 57.435 57.345 0.050 0.000 1.215 34 W CB 0.979 30.440 29.460 0.001 0.000 1.335 34 W HN 0.302 nan 8.180 nan 0.000 0.471 35 Y N 1.477 121.989 120.300 0.353 0.000 2.457 35 Y HA 0.373 4.923 4.550 -0.000 0.000 0.333 35 Y C 0.237 176.334 175.900 0.328 0.000 1.119 35 Y CA -1.367 56.912 58.100 0.298 0.000 1.143 35 Y CB 1.594 40.245 38.460 0.318 0.000 1.230 35 Y HN 0.324 nan 8.280 nan 0.000 0.469 36 Q N 2.823 122.805 119.800 0.305 0.000 2.333 36 Q HA 0.398 4.738 4.340 0.000 0.000 0.267 36 Q C -1.530 174.356 176.000 -0.190 0.000 1.012 36 Q CA -0.851 54.993 55.803 0.069 0.000 0.824 36 Q CB 1.727 30.495 28.738 0.049 0.000 1.290 36 Q HN 0.803 nan 8.270 nan 0.000 0.449 37 Q N 4.163 123.740 119.800 -0.372 0.000 2.292 37 Q HA 0.377 4.717 4.340 0.000 0.000 0.270 37 Q C -1.804 173.971 176.000 -0.375 0.000 1.024 37 Q CA -0.631 55.005 55.803 -0.278 0.000 0.768 37 Q CB 1.085 29.833 28.738 0.016 0.000 1.250 37 Q HN 0.586 nan 8.270 nan 0.000 0.447 38 F N 5.251 125.200 119.950 -0.002 0.000 2.415 38 F HA 0.401 4.928 4.527 -0.000 0.000 0.348 38 F C -1.754 174.045 175.800 -0.002 0.000 1.119 38 F CA -2.544 55.449 58.000 -0.013 0.000 1.069 38 F CB 0.819 39.825 39.000 0.011 0.000 1.124 38 F HN 0.416 nan 8.300 nan 0.000 0.472 39 P HA -0.023 nan 4.420 nan 0.000 0.262 39 P C 0.828 178.182 177.300 0.091 0.000 1.151 39 P CA 1.538 64.695 63.100 0.096 0.000 0.757 39 P CB 0.428 32.171 31.700 0.072 0.000 0.754 40 G N 2.629 111.467 108.800 0.063 0.000 2.284 40 G HA2 -0.196 3.764 3.960 0.000 0.000 0.230 40 G HA3 -0.196 3.764 3.960 0.000 0.000 0.230 40 G C -0.116 174.817 174.900 0.054 0.000 1.021 40 G CA 0.029 45.159 45.100 0.051 0.000 0.619 40 G HN 0.613 nan 8.290 nan 0.000 0.510 41 E N 0.361 120.610 120.200 0.082 0.000 2.249 41 E HA 0.577 4.927 4.350 0.000 0.000 0.263 41 E C 0.761 177.394 176.600 0.054 0.000 0.950 41 E CA -0.640 55.807 56.400 0.079 0.000 0.827 41 E CB 1.351 31.129 29.700 0.130 0.000 1.220 41 E HN 0.434 nan 8.360 nan 0.000 0.411 42 G N 1.014 109.835 108.800 0.036 0.000 2.616 42 G HA2 0.327 4.287 3.960 0.000 0.000 0.268 42 G HA3 0.327 4.287 3.960 0.000 0.000 0.268 42 G C -2.376 172.540 174.900 0.028 0.000 1.213 42 G CA -0.893 44.210 45.100 0.005 0.000 0.926 42 G HN 0.241 nan 8.290 nan 0.000 0.523 43 P HA 0.468 nan 4.420 nan 0.000 0.274 43 P C -0.631 176.789 177.300 0.201 0.000 1.237 43 P CA -0.019 63.145 63.100 0.107 0.000 0.793 43 P CB 1.428 33.164 31.700 0.060 0.000 0.977 44 A N 1.836 124.806 122.820 0.249 0.000 2.449 44 A HA 0.541 4.861 4.320 0.000 0.000 0.302 44 A C -1.100 176.555 177.584 0.119 0.000 1.048 44 A CA -0.730 51.429 52.037 0.203 0.000 0.708 44 A CB 0.771 19.829 19.000 0.096 0.000 1.274 44 A HN 0.534 nan 8.150 nan 0.000 0.410 45 L N 2.091 123.266 121.223 -0.081 0.000 2.499 45 L HA 0.230 4.570 4.340 0.000 0.000 0.273 45 L C 0.651 177.405 176.870 -0.193 0.000 1.195 45 L CA 0.334 54.933 54.840 -0.401 0.000 0.882 45 L CB 0.640 42.480 42.059 -0.366 0.000 1.133 45 L HN 0.813 nan 8.230 nan 0.000 0.483 46 L N 6.618 127.724 121.223 -0.196 0.000 2.347 46 L HA 0.529 4.869 4.340 0.000 0.000 0.196 46 L C 0.142 176.883 176.870 -0.215 0.000 1.072 46 L CA 0.738 55.442 54.840 -0.226 0.000 0.817 46 L CB 0.285 42.175 42.059 -0.281 0.000 1.029 46 L HN 0.634 nan 8.230 nan 0.000 0.478 47 I N -0.093 120.396 120.570 -0.135 0.000 2.741 47 I HA 0.343 4.513 4.170 0.000 0.000 0.288 47 I C -1.534 174.595 176.117 0.020 0.000 1.482 47 I CA -0.173 61.084 61.300 -0.071 0.000 1.050 47 I CB 1.661 39.600 38.000 -0.102 0.000 1.388 47 I HN 0.225 nan 8.210 nan 0.000 0.428 48 S N 7.584 123.300 115.700 0.027 0.000 2.638 48 S HA 0.861 5.331 4.470 0.000 0.000 0.302 48 S C -0.850 173.802 174.600 0.086 0.000 1.096 48 S CA -0.706 57.521 58.200 0.045 0.000 0.953 48 S CB 2.491 65.697 63.200 0.010 0.000 1.107 48 S HN 0.760 nan 8.310 nan 0.000 0.503 49 I N 0.458 121.087 120.570 0.098 0.000 2.894 49 I HA 0.529 4.699 4.170 0.000 0.000 0.302 49 I C -1.988 174.196 176.117 0.113 0.000 1.188 49 I CA -1.463 59.886 61.300 0.081 0.000 1.014 49 I CB 1.832 39.855 38.000 0.038 0.000 1.242 49 I HN 0.730 nan 8.210 nan 0.000 0.430 50 L N 4.347 125.594 121.223 0.040 0.000 2.325 50 L HA 0.378 4.718 4.340 0.000 0.000 0.278 50 L C 1.294 178.047 176.870 -0.195 0.000 1.023 50 L CA -0.486 54.372 54.840 0.030 0.000 0.811 50 L CB 2.079 44.164 42.059 0.042 0.000 1.249 50 L HN 0.771 nan 8.230 nan 0.000 0.431 51 S N 0.440 115.993 115.700 -0.244 0.000 2.559 51 S HA -0.118 4.352 4.470 0.000 0.000 0.250 51 S C 1.334 175.833 174.600 -0.169 0.000 0.977 51 S CA 0.630 58.525 58.200 -0.509 0.000 0.958 51 S CB -0.384 62.775 63.200 -0.068 0.000 0.751 51 S HN 0.476 nan 8.310 nan 0.000 0.534 52 V N 1.594 121.457 119.914 -0.086 0.000 2.346 52 V HA 0.006 4.126 4.120 0.000 0.000 0.244 52 V C 1.510 177.602 176.094 -0.003 0.000 1.037 52 V CA 1.328 63.620 62.300 -0.013 0.000 1.029 52 V CB -0.818 31.002 31.823 -0.005 0.000 0.663 52 V HN 0.771 nan 8.190 nan 0.000 0.454 53 S N 0.824 116.505 115.700 -0.032 0.000 2.578 53 S HA 0.288 4.758 4.470 0.000 0.000 0.283 53 S C 0.290 174.903 174.600 0.020 0.000 1.195 53 S CA -0.224 57.970 58.200 -0.010 0.000 1.050 53 S CB 1.489 64.672 63.200 -0.029 0.000 1.012 53 S HN 0.547 nan 8.310 nan 0.000 0.511 54 D N 0.233 120.666 120.400 0.055 0.000 2.363 54 D HA 0.164 4.804 4.640 0.000 0.000 0.214 54 D C 0.063 176.359 176.300 -0.007 0.000 1.093 54 D CA -0.056 54.017 54.000 0.121 0.000 0.837 54 D CB 0.053 40.926 40.800 0.122 0.000 0.948 54 D HN 0.586 nan 8.370 nan 0.000 0.507 55 K N -0.128 120.209 120.400 -0.104 0.000 2.550 55 K HA 0.398 4.718 4.320 0.000 0.000 0.252 55 K C -1.933 174.534 176.600 -0.222 0.000 0.943 55 K CA -0.737 55.374 56.287 -0.293 0.000 0.806 55 K CB 1.774 34.076 32.500 -0.331 0.000 1.289 55 K HN -0.134 nan 8.250 nan 0.000 0.435 56 K N 3.374 123.614 120.400 -0.266 0.000 2.652 56 K HA 0.198 4.518 4.320 0.000 0.000 0.249 56 K C -1.852 174.650 176.600 -0.162 0.000 0.986 56 K CA -0.429 55.764 56.287 -0.155 0.000 0.867 56 K CB 1.030 33.481 32.500 -0.082 0.000 1.201 56 K HN 0.614 nan 8.250 nan 0.000 0.450 57 E N 1.715 121.840 120.200 -0.124 0.000 2.238 57 E HA 0.557 4.907 4.350 0.000 0.000 0.267 57 E C -1.240 175.350 176.600 -0.018 0.000 0.887 57 E CA -0.993 55.360 56.400 -0.077 0.000 0.769 57 E CB 2.216 31.860 29.700 -0.093 0.000 1.187 57 E HN 0.351 nan 8.360 nan 0.000 0.416 58 D N 1.569 121.989 120.400 0.034 0.000 2.337 58 D HA 0.360 5.000 4.640 0.000 0.000 0.238 58 D C -0.235 176.138 176.300 0.121 0.000 1.331 58 D CA 0.908 54.948 54.000 0.067 0.000 0.967 58 D CB 0.680 41.523 40.800 0.072 0.000 1.382 58 D HN 0.932 nan 8.370 nan 0.000 0.549 62 F N 2.564 122.487 119.950 -0.044 0.000 2.456 62 F HA 0.370 4.897 4.527 0.000 0.000 0.358 62 F C 0.426 176.177 175.800 -0.083 0.000 1.095 62 F CA 0.273 58.220 58.000 -0.089 0.000 1.216 62 F CB 1.125 40.048 39.000 -0.128 0.000 1.125 62 F HN -0.271 nan 8.300 nan 0.000 0.549 63 T N 4.834 119.443 114.554 0.092 0.000 3.186 63 T HA 0.429 4.779 4.350 0.000 0.000 0.320 63 T C -0.286 174.383 174.700 -0.052 0.000 0.955 63 T CA -0.531 61.563 62.100 -0.010 0.000 1.030 63 T CB 0.558 69.447 68.868 0.035 0.000 1.013 63 T HN 0.310 nan 8.240 nan 0.000 0.454 64 I N 3.303 123.778 120.570 -0.158 0.000 2.441 64 I HA 0.367 4.537 4.170 0.000 0.000 0.287 64 I C -0.646 175.370 176.117 -0.168 0.000 1.049 64 I CA -0.277 60.955 61.300 -0.113 0.000 1.381 64 I CB 0.511 38.476 38.000 -0.059 0.000 1.409 64 I HN 0.474 nan 8.210 nan 0.000 0.523 65 F N 6.487 126.356 119.950 -0.134 0.000 2.427 65 F HA 0.376 4.903 4.527 0.000 0.000 0.348 65 F C -0.318 175.495 175.800 0.022 0.000 1.125 65 F CA -0.643 57.300 58.000 -0.095 0.000 0.989 65 F CB 1.222 40.086 39.000 -0.227 0.000 1.165 65 F HN 0.208 nan 8.300 nan 0.000 0.442 66 F N 4.284 124.251 119.950 0.028 0.000 2.427 66 F HA 0.379 4.906 4.527 0.000 0.000 0.346 66 F C -0.234 175.565 175.800 -0.001 0.000 1.120 66 F CA -0.618 57.368 58.000 -0.022 0.000 1.033 66 F CB 0.921 39.859 39.000 -0.102 0.000 1.126 66 F HN 0.497 nan 8.300 nan 0.000 0.462 67 N N 5.804 124.103 118.700 -0.668 0.000 2.609 67 N HA 0.109 4.849 4.740 0.000 0.000 0.234 67 N C 0.825 175.930 175.510 -0.676 0.000 1.001 67 N CA -0.407 52.379 53.050 -0.440 0.000 0.926 67 N CB 0.709 39.040 38.487 -0.261 0.000 1.130 67 N HN 0.687 nan 8.380 nan 0.000 0.510 68 K N 3.293 123.491 120.400 -0.337 0.000 1.986 68 K HA -0.239 4.081 4.320 0.000 0.000 0.230 68 K C 0.478 177.040 176.600 -0.063 0.000 1.048 68 K CA 1.678 57.977 56.287 0.020 0.000 1.008 68 K CB -0.217 32.429 32.500 0.245 0.000 0.737 68 K HN 0.663 nan 8.250 nan 0.000 0.447 69 R N 0.201 120.682 120.500 -0.032 0.000 2.774 69 R HA 0.049 4.389 4.340 0.000 0.000 0.269 69 R C 0.490 176.718 176.300 -0.119 0.000 1.068 69 R CA 0.593 56.668 56.100 -0.042 0.000 1.180 69 R CB 0.185 30.475 30.300 -0.017 0.000 1.077 69 R HN 0.545 nan 8.270 nan 0.000 0.513 70 E N -0.155 119.979 120.200 -0.110 0.000 3.912 70 E HA -0.291 4.059 4.350 0.000 0.000 0.335 70 E C -0.765 175.688 176.600 -0.245 0.000 0.654 70 E CA 1.693 58.008 56.400 -0.142 0.000 1.177 70 E CB -0.642 28.985 29.700 -0.122 0.000 1.650 70 E HN 0.794 nan 8.360 nan 0.000 0.430 71 K N 0.315 120.518 120.400 -0.328 0.000 3.177 71 K HA -0.258 4.062 4.320 0.000 0.000 0.266 71 K C -0.418 175.789 176.600 -0.656 0.000 0.937 71 K CA 1.488 57.394 56.287 -0.636 0.000 0.702 71 K CB -0.941 31.010 32.500 -0.914 0.000 1.365 71 K HN 0.268 nan 8.250 nan 0.000 0.466 72 K N 0.250 120.390 120.400 -0.433 0.000 2.132 72 K HA 0.674 4.994 4.320 0.000 0.000 0.241 72 K C -0.532 175.906 176.600 -0.269 0.000 1.000 72 K CA -1.023 55.105 56.287 -0.265 0.000 0.911 72 K CB 1.022 33.422 32.500 -0.167 0.000 1.093 72 K HN 0.091 nan 8.250 nan 0.000 0.460 73 L N 0.161 121.353 121.223 -0.053 0.000 2.666 73 L HA 0.265 4.605 4.340 0.000 0.000 0.259 73 L C -1.760 175.258 176.870 0.247 0.000 0.919 73 L CA -0.006 54.883 54.840 0.081 0.000 0.927 73 L CB 1.970 44.137 42.059 0.181 0.000 1.423 73 L HN 0.761 nan 8.230 nan 0.000 0.426 74 S N 3.850 119.692 115.700 0.236 0.000 2.549 74 S HA 0.838 5.308 4.470 0.000 0.000 0.280 74 S C -1.420 173.227 174.600 0.077 0.000 1.109 74 S CA -0.787 57.543 58.200 0.216 0.000 0.905 74 S CB 1.917 65.224 63.200 0.179 0.000 1.081 74 S HN 0.909 nan 8.310 nan 0.000 0.477 75 L N 2.679 123.804 121.223 -0.163 0.000 2.287 75 L HA 0.553 4.893 4.340 0.000 0.000 0.287 75 L C -0.964 175.909 176.870 0.006 0.000 1.022 75 L CA -0.133 54.461 54.840 -0.409 0.000 0.814 75 L CB 0.672 41.953 42.059 -1.298 0.000 1.217 75 L HN 0.909 nan 8.230 nan 0.000 0.420 76 H N 6.232 125.234 119.070 -0.114 0.000 2.504 76 H HA 0.442 4.998 4.556 0.000 0.000 0.322 76 H C -0.674 174.617 175.328 -0.060 0.000 1.055 76 H CA -0.795 55.206 56.048 -0.079 0.000 1.231 76 H CB 1.602 31.341 29.762 -0.039 0.000 1.417 76 H HN 0.518 nan 8.280 nan 0.000 0.472 77 I N 3.435 124.013 120.570 0.013 0.000 2.361 77 I HA 0.245 4.415 4.170 0.000 0.000 0.282 77 I C 0.482 176.547 176.117 -0.087 0.000 1.075 77 I CA -0.450 60.813 61.300 -0.062 0.000 1.205 77 I CB 0.636 38.615 38.000 -0.035 0.000 1.406 77 I HN 0.581 nan 8.210 nan 0.000 0.481 78 A N 4.681 127.444 122.820 -0.094 0.000 2.351 78 A HA 0.163 4.483 4.320 0.000 0.000 0.257 78 A C 0.676 178.199 177.584 -0.102 0.000 1.087 78 A CA -0.104 51.892 52.037 -0.069 0.000 0.798 78 A CB 0.227 19.207 19.000 -0.034 0.000 1.033 78 A HN 0.882 nan 8.150 nan 0.000 0.488 79 D N 1.355 121.719 120.400 -0.059 0.000 3.038 79 D HA -0.126 4.514 4.640 0.000 0.000 0.229 79 D C 0.415 176.681 176.300 -0.056 0.000 1.182 79 D CA 0.960 54.930 54.000 -0.050 0.000 0.852 79 D CB -0.826 39.937 40.800 -0.062 0.000 0.932 79 D HN 0.539 nan 8.370 nan 0.000 0.406 80 S N 1.507 117.194 115.700 -0.021 0.000 2.695 80 S HA 0.199 4.669 4.470 0.000 0.000 0.250 80 S C 0.580 175.194 174.600 0.024 0.000 1.355 80 S CA 0.361 58.565 58.200 0.007 0.000 0.965 80 S CB 0.787 64.013 63.200 0.043 0.000 0.987 80 S HN 0.670 nan 8.310 nan 0.000 0.576 81 Q N 0.114 119.951 119.800 0.062 0.000 2.872 81 Q HA 0.123 4.463 4.340 0.000 0.000 0.221 81 Q C -3.015 173.039 176.000 0.090 0.000 0.998 81 Q CA -1.091 54.751 55.803 0.065 0.000 1.078 81 Q CB 1.381 30.150 28.738 0.051 0.000 1.890 81 Q HN 0.279 nan 8.270 nan 0.000 0.512 82 P HA 0.081 nan 4.420 nan 0.000 0.235 82 P C 0.105 177.442 177.300 0.063 0.000 1.720 82 P CA 0.964 64.108 63.100 0.073 0.000 1.003 82 P CB -0.241 31.493 31.700 0.057 0.000 1.968 83 G N 0.707 109.566 108.800 0.099 0.000 2.540 83 G HA2 -0.036 3.924 3.960 0.000 0.000 0.163 83 G HA3 -0.036 3.924 3.960 0.000 0.000 0.163 83 G C 0.466 175.501 174.900 0.226 0.000 1.501 83 G CA -0.150 45.001 45.100 0.085 0.000 0.715 83 G HN 0.168 nan 8.290 nan 0.000 1.086 84 D N 1.596 122.166 120.400 0.283 0.000 2.344 84 D HA 0.193 4.833 4.640 0.000 0.000 0.242 84 D C 0.387 176.938 176.300 0.417 0.000 1.159 84 D CA 0.306 54.570 54.000 0.441 0.000 0.859 84 D CB 0.657 41.679 40.800 0.369 0.000 0.925 84 D HN 0.058 nan 8.370 nan 0.000 0.510 85 S N 0.535 116.428 115.700 0.322 0.000 2.642 85 S HA 0.576 5.046 4.470 0.000 0.000 0.309 85 S C 0.121 174.842 174.600 0.201 0.000 1.125 85 S CA -0.399 57.928 58.200 0.212 0.000 1.055 85 S CB 0.562 63.843 63.200 0.136 0.000 1.157 85 S HN 0.387 nan 8.310 nan 0.000 0.513 86 A N 2.994 125.800 122.820 -0.024 0.000 3.251 86 A HA 0.774 5.094 4.320 0.000 0.000 0.303 86 A C -0.706 176.591 177.584 -0.478 0.000 1.144 86 A CA -0.765 51.166 52.037 -0.178 0.000 0.606 86 A CB 0.541 19.400 19.000 -0.234 0.000 1.494 86 A HN 0.391 nan 8.150 nan 0.000 0.653 87 T N 0.836 115.065 114.554 -0.542 0.000 2.829 87 T HA 0.618 4.968 4.350 0.000 0.000 0.282 87 T C -1.659 172.571 174.700 -0.784 0.000 0.990 87 T CA 0.343 62.084 62.100 -0.598 0.000 1.028 87 T CB 0.372 68.931 68.868 -0.514 0.000 0.951 87 T HN 0.320 nan 8.240 nan 0.000 0.460 88 Y N 2.114 122.267 120.300 -0.244 0.000 2.356 88 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 88 Y C -0.450 175.414 175.900 -0.060 0.000 0.958 88 Y CA -1.552 56.528 58.100 -0.032 0.000 1.196 88 Y CB 0.471 39.031 38.460 0.165 0.000 1.137 88 Y HN 0.526 nan 8.280 nan 0.000 0.485 89 F N 2.157 122.313 119.950 0.344 0.000 2.404 89 F HA 0.411 4.938 4.527 0.000 0.000 0.339 89 F C 0.275 176.081 175.800 0.010 0.000 1.105 89 F CA -0.960 57.156 58.000 0.193 0.000 1.087 89 F CB 1.004 40.125 39.000 0.202 0.000 1.143 89 F HN 0.417 nan 8.300 nan 0.000 0.491 90 c N 4.702 123.191 118.600 -0.185 0.000 2.251 90 c HA 0.897 5.467 4.570 0.000 0.000 0.323 90 c C 0.087 173.882 174.090 -0.493 0.000 1.241 90 c CA -0.350 55.426 56.329 -0.921 0.000 1.601 90 c CB -1.502 40.172 42.510 -1.393 0.000 2.251 90 c HN 0.913 nan 8.230 nan 0.000 0.488 91 A N 4.614 127.112 122.820 -0.535 0.000 2.288 91 A HA 1.022 5.342 4.320 0.000 0.000 0.328 91 A C -0.287 176.889 177.584 -0.681 0.000 1.123 91 A CA -0.036 51.611 52.037 -0.649 0.000 0.861 91 A CB 1.307 19.733 19.000 -0.957 0.000 1.272 91 A HN 2.068 nan 8.150 nan 0.000 0.490 92 A N -0.285 122.021 122.820 -0.857 0.000 2.604 92 A HA 0.815 5.135 4.320 0.000 0.000 0.295 92 A C -0.322 176.660 177.584 -1.003 0.000 1.067 92 A CA 0.226 51.525 52.037 -1.231 0.000 0.683 92 A CB 1.008 18.945 19.000 -1.772 0.000 1.281 92 A HN 2.361 nan 8.150 nan 0.000 0.407 99 N N 0.572 119.252 118.700 -0.033 0.000 2.453 99 N HA -0.051 4.689 4.740 0.000 0.000 0.183 99 N C 0.853 176.339 175.510 -0.040 0.000 1.041 99 N CA 1.342 54.375 53.050 -0.028 0.000 0.900 99 N CB -0.630 37.846 38.487 -0.018 0.000 0.961 99 N HN 0.937 nan 8.380 nan 0.000 0.443 100 S N -1.462 114.205 115.700 -0.055 0.000 2.634 100 S HA 0.494 4.964 4.470 0.000 0.000 0.261 100 S C 1.050 175.621 174.600 -0.048 0.000 1.271 100 S CA -0.367 57.801 58.200 -0.054 0.000 0.985 100 S CB 0.846 64.004 63.200 -0.070 0.000 0.968 100 S HN 0.299 nan 8.310 nan 0.000 0.568 101 G N 1.098 109.873 108.800 -0.040 0.000 3.782 101 G HA2 0.376 4.336 3.960 0.000 0.000 0.288 101 G HA3 0.376 4.336 3.960 0.000 0.000 0.288 101 G C 0.443 175.328 174.900 -0.024 0.000 1.300 101 G CA -0.352 44.728 45.100 -0.033 0.000 1.261 101 G HN 0.935 nan 8.290 nan 0.000 0.591 102 T N -1.146 113.377 114.554 -0.052 0.000 2.855 102 T HA 0.296 4.646 4.350 0.000 0.000 0.314 102 T C 0.497 175.165 174.700 -0.053 0.000 1.077 102 T CA -0.532 61.509 62.100 -0.098 0.000 1.095 102 T CB 0.672 69.418 68.868 -0.204 0.000 0.987 102 T HN 0.403 nan 8.240 nan 0.000 0.546 103 Y N -0.169 120.135 120.300 0.007 0.000 2.357 103 Y HA 0.376 4.926 4.550 0.000 0.000 0.340 103 Y C 0.581 176.466 175.900 -0.024 0.000 1.260 103 Y CA -1.525 56.575 58.100 -0.001 0.000 1.425 103 Y CB 0.065 38.529 38.460 0.007 0.000 1.326 103 Y HN 0.667 nan 8.280 nan 0.000 0.580 104 Q N 2.736 122.666 119.800 0.218 0.000 2.330 104 Q HA 0.181 4.521 4.340 0.000 0.000 0.279 104 Q C -0.604 175.388 176.000 -0.013 0.000 1.024 104 Q CA -0.103 55.667 55.803 -0.054 0.000 0.900 104 Q CB 0.520 29.102 28.738 -0.260 0.000 1.221 104 Q HN 0.511 nan 8.270 nan 0.000 0.396 105 R N 2.812 123.175 120.500 -0.229 0.000 2.295 105 R HA 0.361 4.701 4.340 0.000 0.000 0.324 105 R C -0.907 175.209 176.300 -0.307 0.000 0.968 105 R CA -0.403 55.631 56.100 -0.109 0.000 0.837 105 R CB 0.485 30.737 30.300 -0.080 0.000 1.133 105 R HN 0.449 nan 8.270 nan 0.000 0.450 106 F N 0.124 119.990 119.950 -0.141 0.000 2.379 106 F HA 0.434 4.961 4.527 0.000 0.000 0.332 106 F C 1.636 177.377 175.800 -0.099 0.000 1.096 106 F CA 0.052 57.941 58.000 -0.185 0.000 1.105 106 F CB 1.221 40.036 39.000 -0.309 0.000 1.189 106 F HN 0.558 nan 8.300 nan 0.000 0.515 107 G N 0.805 109.688 108.800 0.139 0.000 2.563 107 G HA2 0.272 4.232 3.960 0.000 0.000 0.283 107 G HA3 0.272 4.232 3.960 0.000 0.000 0.283 107 G C 0.717 175.765 174.900 0.245 0.000 1.309 107 G CA -0.364 44.819 45.100 0.139 0.000 1.022 107 G HN 0.610 nan 8.290 nan 0.000 0.501 108 T N -0.186 114.482 114.554 0.190 0.000 2.674 108 T HA 0.298 4.648 4.350 0.000 0.000 0.265 108 T C 1.139 176.004 174.700 0.275 0.000 1.039 108 T CA 1.916 64.132 62.100 0.194 0.000 1.150 108 T CB -0.702 68.235 68.868 0.115 0.000 0.864 108 T HN 1.917 nan 8.240 nan 0.000 0.427 109 G N -0.096 108.794 108.800 0.151 0.000 2.640 109 G HA2 0.132 4.092 3.960 0.000 0.000 0.686 109 G HA3 0.132 4.092 3.960 0.000 0.000 0.686 109 G C -0.715 174.119 174.900 -0.111 0.000 1.229 109 G CA -0.747 44.261 45.100 -0.155 0.000 0.796 109 G HN 0.274 nan 8.290 nan 0.000 0.654 110 T N 2.315 116.789 114.554 -0.133 0.000 2.841 110 T HA 0.549 4.899 4.350 0.000 0.000 0.285 110 T C 0.103 174.757 174.700 -0.077 0.000 0.991 110 T CA -0.655 61.429 62.100 -0.026 0.000 0.966 110 T CB 1.390 70.318 68.868 0.101 0.000 0.962 110 T HN 0.592 nan 8.240 nan 0.000 0.438 111 K N 2.551 122.911 120.400 -0.067 0.000 2.227 111 K HA 0.533 4.853 4.320 0.000 0.000 0.280 111 K C -0.829 175.761 176.600 -0.016 0.000 1.041 111 K CA -0.786 55.455 56.287 -0.078 0.000 0.905 111 K CB 1.139 33.602 32.500 -0.063 0.000 1.068 111 K HN 0.256 nan 8.250 nan 0.000 0.470 112 L N 2.745 123.968 121.223 0.000 0.000 2.346 112 L HA 0.273 4.613 4.340 0.000 0.000 0.276 112 L C -1.115 175.788 176.870 0.056 0.000 1.006 112 L CA -0.069 54.812 54.840 0.067 0.000 0.817 112 L CB 1.686 43.866 42.059 0.203 0.000 1.272 112 L HN 0.545 nan 8.230 nan 0.000 0.421 113 Q N 4.082 123.906 119.800 0.039 0.000 2.330 113 Q HA 0.563 4.903 4.340 0.000 0.000 0.269 113 Q C -1.449 174.575 176.000 0.041 0.000 1.022 113 Q CA -0.841 54.983 55.803 0.035 0.000 0.796 113 Q CB 2.711 31.452 28.738 0.005 0.000 1.271 113 Q HN 0.500 nan 8.270 nan 0.000 0.450 114 V N 3.384 123.340 119.914 0.071 0.000 2.311 114 V HA 0.295 4.415 4.120 0.000 0.000 0.275 114 V C -0.122 176.027 176.094 0.092 0.000 1.022 114 V CA -0.657 61.694 62.300 0.084 0.000 0.830 114 V CB 1.300 33.185 31.823 0.103 0.000 1.012 114 V HN 0.495 nan 8.190 nan 0.000 0.452 115 V N 7.772 127.757 119.914 0.119 0.000 2.481 115 V HA 0.372 4.492 4.120 0.000 0.000 0.286 115 V C -1.803 174.420 176.094 0.214 0.000 1.042 115 V CA -1.745 60.651 62.300 0.161 0.000 0.928 115 V CB 1.772 33.706 31.823 0.185 0.000 0.986 115 V HN 0.684 nan 8.190 nan 0.000 0.462 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.156 63.100 0.092 0.000 0.800 116 P CB 0.000 31.734 31.700 0.056 0.000 0.726