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 1y71_1_A DATA FIRST_RESID 4 DATA SEQUENCE TFEIGEIVTG IYKTGKYIGE VTNSRPGSYV VKVLAVLKHP VQXXXXXXXX DATA SEQUENCE XXXXXXXERR ALAFREQTNI PEQXVKKYEG EIPDYTESLK LALETQXNSF DATA SEQUENCE SEDDSPFAER SLETLQQLKK DYKL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.655 174.700 -0.076 0.000 1.109 4 T CA 0.000 62.025 62.100 -0.126 0.000 1.349 4 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 5 F N 2.082 122.141 119.950 0.181 0.000 2.607 5 F HA 0.181 4.708 4.527 0.000 0.000 0.374 5 F C 1.450 177.315 175.800 0.110 0.000 1.104 5 F CA -0.202 57.808 58.000 0.016 0.000 1.296 5 F CB 0.534 39.352 39.000 -0.304 0.000 1.085 5 F HN 0.361 nan 8.300 nan 0.000 0.584 6 E N 2.816 123.160 120.200 0.240 0.000 2.318 6 E HA 0.293 4.643 4.350 0.000 0.000 0.265 6 E C -0.120 176.560 176.600 0.134 0.000 1.069 6 E CA -0.820 55.674 56.400 0.156 0.000 0.893 6 E CB 1.499 31.261 29.700 0.103 0.000 1.076 6 E HN 0.455 nan 8.360 nan 0.000 0.414 7 I N 1.441 122.074 120.570 0.106 0.000 2.752 7 I HA -0.091 4.080 4.170 0.000 0.000 0.289 7 I C 1.370 177.516 176.117 0.047 0.000 1.197 7 I CA 1.325 62.670 61.300 0.076 0.000 1.432 7 I CB 0.058 38.093 38.000 0.058 0.000 1.359 7 I HN 0.946 nan 8.210 nan 0.000 0.571 8 G N 4.362 113.178 108.800 0.027 0.000 2.232 8 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 8 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 8 G C 0.234 175.133 174.900 -0.001 0.000 0.996 8 G CA -0.129 44.977 45.100 0.011 0.000 0.626 8 G HN 0.609 nan 8.290 nan 0.000 0.509 9 E N 1.510 121.707 120.200 -0.005 0.000 2.415 9 E HA 0.365 4.716 4.350 0.000 0.000 0.263 9 E C 0.789 177.330 176.600 -0.098 0.000 0.995 9 E CA -0.250 56.121 56.400 -0.048 0.000 0.915 9 E CB 0.143 29.809 29.700 -0.056 0.000 0.951 9 E HN 0.233 nan 8.360 nan 0.000 0.449 10 I N 6.243 126.769 120.570 -0.073 0.000 2.371 10 I HA 0.188 4.358 4.170 0.000 0.000 0.290 10 I C 0.159 176.225 176.117 -0.084 0.000 1.028 10 I CA -0.346 60.934 61.300 -0.034 0.000 1.345 10 I CB -0.051 37.983 38.000 0.057 0.000 1.407 10 I HN 0.388 nan 8.210 nan 0.000 0.501 11 V N 2.824 122.668 119.914 -0.116 0.000 3.130 11 V HA 0.785 4.905 4.120 0.000 0.000 0.310 11 V C -0.078 175.940 176.094 -0.127 0.000 1.158 11 V CA -0.803 61.373 62.300 -0.207 0.000 1.029 11 V CB 1.772 33.324 31.823 -0.452 0.000 1.057 11 V HN 0.776 nan 8.190 nan 0.000 0.436 12 T N -0.547 113.942 114.554 -0.108 0.000 2.907 12 T HA 0.840 5.190 4.350 0.000 0.000 0.284 12 T C 0.138 174.813 174.700 -0.041 0.000 1.004 12 T CA 0.025 62.067 62.100 -0.097 0.000 1.063 12 T CB 1.215 70.044 68.868 -0.066 0.000 0.992 12 T HN 1.775 nan 8.240 nan 0.000 0.483 13 G N 1.484 110.304 108.800 0.033 0.000 2.662 13 G HA2 0.630 4.590 3.960 0.000 0.000 0.302 13 G HA3 0.630 4.590 3.960 0.000 0.000 0.302 13 G C -1.017 173.995 174.900 0.186 0.000 1.389 13 G CA -1.005 44.159 45.100 0.107 0.000 0.998 13 G HN 0.883 nan 8.290 nan 0.000 0.502 14 I N 1.532 122.209 120.570 0.178 0.000 2.336 14 I HA 0.393 4.564 4.170 0.000 0.000 0.292 14 I C -1.183 175.105 176.117 0.285 0.000 0.991 14 I CA -0.807 60.603 61.300 0.183 0.000 1.227 14 I CB 1.660 39.719 38.000 0.098 0.000 1.366 14 I HN 0.515 nan 8.210 nan 0.000 0.466 15 Y N 6.667 127.076 120.300 0.181 0.000 2.330 15 Y HA 0.238 4.789 4.550 0.002 0.000 0.324 15 Y C -0.279 175.716 175.900 0.157 0.000 1.093 15 Y CA -1.243 56.951 58.100 0.157 0.000 1.103 15 Y CB 0.921 39.466 38.460 0.142 0.000 1.183 15 Y HN 0.478 nan 8.280 nan 0.000 0.433 16 K N 4.683 124.856 120.400 -0.378 0.000 3.148 16 K HA -0.264 4.056 4.320 0.000 0.000 0.267 16 K C 0.729 177.306 176.600 -0.038 0.000 0.996 16 K CA 1.531 57.666 56.287 -0.252 0.000 0.737 16 K CB -2.121 30.188 32.500 -0.319 0.000 1.308 16 K HN 1.549 nan 8.250 nan 0.000 0.470 17 T N -6.128 108.424 114.554 -0.005 0.000 7.013 17 T HA -0.217 4.133 4.350 0.000 0.000 0.288 17 T C 0.738 175.447 174.700 0.016 0.000 2.146 17 T CA 1.804 63.916 62.100 0.020 0.000 3.498 17 T CB -1.622 67.266 68.868 0.034 0.000 1.517 17 T HN 1.001 nan 8.240 nan 0.000 1.113 18 G N 0.674 109.499 108.800 0.043 0.000 2.451 18 G HA2 0.590 4.550 3.960 0.000 0.000 0.303 18 G HA3 0.590 4.550 3.960 0.000 0.000 0.303 18 G C -0.896 173.869 174.900 -0.224 0.000 1.166 18 G CA -0.476 44.551 45.100 -0.121 0.000 0.884 18 G HN 0.700 nan 8.290 nan 0.000 0.514 19 K N 0.147 120.215 120.400 -0.554 0.000 2.443 19 K HA 0.571 4.892 4.320 0.000 0.000 0.252 19 K C -1.745 174.450 176.600 -0.674 0.000 0.933 19 K CA -0.725 55.330 56.287 -0.386 0.000 0.792 19 K CB 1.480 33.866 32.500 -0.189 0.000 1.185 19 K HN 0.504 nan 8.250 nan 0.000 0.425 20 Y N 2.287 122.560 120.300 -0.046 0.000 2.576 20 Y HA 0.477 5.028 4.550 0.001 0.000 0.346 20 Y C -0.225 175.589 175.900 -0.143 0.000 1.018 20 Y CA -0.937 57.123 58.100 -0.068 0.000 1.050 20 Y CB 1.627 40.073 38.460 -0.023 0.000 1.280 20 Y HN 0.346 nan 8.280 nan 0.000 0.474 21 I N 1.501 122.058 120.570 -0.023 0.000 2.392 21 I HA 0.753 4.923 4.170 0.000 0.000 0.295 21 I C 0.436 176.536 176.117 -0.029 0.000 0.985 21 I CA 0.055 61.247 61.300 -0.180 0.000 1.221 21 I CB 1.409 39.184 38.000 -0.376 0.000 1.366 21 I HN 0.805 nan 8.210 nan 0.000 0.467 22 G N 4.371 113.137 108.800 -0.058 0.000 2.706 22 G HA2 0.439 4.399 3.960 0.000 0.000 0.307 22 G HA3 0.439 4.399 3.960 0.000 0.000 0.307 22 G C -1.911 172.955 174.900 -0.056 0.000 1.307 22 G CA -0.362 44.715 45.100 -0.039 0.000 0.790 22 G HN 0.506 nan 8.290 nan 0.000 0.503 23 E N -0.195 119.966 120.200 -0.065 0.000 2.246 23 E HA 0.479 4.829 4.350 0.000 0.000 0.266 23 E C -0.897 175.666 176.600 -0.061 0.000 0.880 23 E CA -0.582 55.781 56.400 -0.061 0.000 0.762 23 E CB 2.488 32.163 29.700 -0.042 0.000 1.180 23 E HN 0.253 nan 8.360 nan 0.000 0.416 24 V N 4.089 123.965 119.914 -0.063 0.000 2.485 24 V HA 0.002 4.122 4.120 0.000 0.000 0.287 24 V C 1.325 177.433 176.094 0.024 0.000 1.022 24 V CA 1.203 63.501 62.300 -0.004 0.000 1.067 24 V CB 0.752 32.582 31.823 0.011 0.000 0.967 24 V HN 0.913 nan 8.190 nan 0.000 0.479 25 T N 0.441 115.015 114.554 0.033 0.000 2.959 25 T HA 0.247 4.597 4.350 0.000 0.000 0.254 25 T C 0.516 175.240 174.700 0.039 0.000 1.003 25 T CA -0.102 62.009 62.100 0.018 0.000 0.950 25 T CB 0.227 69.085 68.868 -0.018 0.000 1.090 25 T HN 0.508 nan 8.240 nan 0.000 0.503 26 N N -0.013 118.731 118.700 0.074 0.000 2.708 26 N HA 0.585 5.325 4.740 0.000 0.000 0.257 26 N C -2.180 173.404 175.510 0.122 0.000 1.373 26 N CA -0.394 52.700 53.050 0.073 0.000 0.843 26 N CB 2.325 40.829 38.487 0.029 0.000 1.503 26 N HN 0.134 nan 8.380 nan 0.000 0.504 27 S N 0.054 115.789 115.700 0.060 0.000 2.548 27 S HA 0.839 5.310 4.470 0.000 0.000 0.276 27 S C -1.588 172.959 174.600 -0.089 0.000 1.129 27 S CA -0.718 57.468 58.200 -0.022 0.000 0.931 27 S CB 0.682 63.913 63.200 0.052 0.000 1.068 27 S HN 0.693 nan 8.310 nan 0.000 0.480 28 R N 2.359 122.754 120.500 -0.175 0.000 2.764 28 R HA 0.654 4.994 4.340 0.000 0.000 0.270 28 R C -3.116 173.078 176.300 -0.175 0.000 1.014 28 R CA -2.100 53.922 56.100 -0.130 0.000 0.904 28 R CB 0.231 30.482 30.300 -0.081 0.000 1.236 28 R HN 0.350 nan 8.270 nan 0.000 0.466 29 P HA -0.053 nan 4.420 nan 0.000 0.257 29 P C 0.561 177.792 177.300 -0.116 0.000 1.162 29 P CA 1.804 64.838 63.100 -0.111 0.000 0.762 29 P CB 0.270 31.930 31.700 -0.067 0.000 0.753 30 G N 1.436 110.156 108.800 -0.132 0.000 2.168 30 G HA2 -0.223 3.738 3.960 0.000 0.000 0.263 30 G HA3 -0.223 3.738 3.960 0.000 0.000 0.263 30 G C 0.216 175.058 174.900 -0.096 0.000 0.977 30 G CA 0.376 45.422 45.100 -0.090 0.000 0.659 30 G HN 0.861 nan 8.290 nan 0.000 0.533 31 S N -1.663 113.908 115.700 -0.215 0.000 2.547 31 S HA 0.739 5.209 4.470 0.000 0.000 0.270 31 S C -1.636 172.754 174.600 -0.350 0.000 1.150 31 S CA -0.677 57.432 58.200 -0.151 0.000 0.850 31 S CB 1.167 64.333 63.200 -0.056 0.000 1.118 31 S HN 0.553 nan 8.310 nan 0.000 0.461 32 Y N 0.739 121.078 120.300 0.065 0.000 2.477 32 Y HA 0.513 5.063 4.550 -0.000 0.000 0.347 32 Y C -0.165 175.745 175.900 0.017 0.000 0.981 32 Y CA -0.915 57.221 58.100 0.060 0.000 1.033 32 Y CB 1.579 40.105 38.460 0.109 0.000 1.245 32 Y HN 0.355 nan 8.280 nan 0.000 0.455 33 V N 4.467 124.471 119.914 0.149 0.000 2.455 33 V HA 0.298 4.419 4.120 0.000 0.000 0.273 33 V C -0.314 175.804 176.094 0.041 0.000 1.045 33 V CA -0.495 61.836 62.300 0.050 0.000 0.976 33 V CB 0.639 32.469 31.823 0.012 0.000 0.993 33 V HN 0.517 nan 8.190 nan 0.000 0.475 34 V N 5.454 125.351 119.914 -0.029 0.000 2.448 34 V HA 0.402 4.522 4.120 0.000 0.000 0.295 34 V C 0.068 176.087 176.094 -0.125 0.000 1.025 34 V CA -1.011 61.251 62.300 -0.064 0.000 0.859 34 V CB 1.826 33.611 31.823 -0.063 0.000 0.988 34 V HN 0.845 nan 8.190 nan 0.000 0.431 35 K N 3.999 124.328 120.400 -0.118 0.000 2.262 35 K HA 0.500 4.820 4.320 0.000 0.000 0.282 35 K C -0.772 175.730 176.600 -0.162 0.000 1.066 35 K CA -0.429 55.760 56.287 -0.163 0.000 0.901 35 K CB 1.346 33.753 32.500 -0.156 0.000 1.089 35 K HN 0.510 nan 8.250 nan 0.000 0.476 36 V N 7.116 126.909 119.914 -0.201 0.000 2.521 36 V HA 0.020 4.140 4.120 0.000 0.000 0.286 36 V C 1.100 177.172 176.094 -0.038 0.000 1.034 36 V CA 0.172 62.404 62.300 -0.114 0.000 1.045 36 V CB 0.889 32.611 31.823 -0.169 0.000 0.974 36 V HN 0.846 nan 8.190 nan 0.000 0.480 37 L N 3.862 125.171 121.223 0.143 0.000 2.609 37 L HA 0.608 4.949 4.340 0.000 0.000 0.230 37 L C 0.717 177.890 176.870 0.506 0.000 1.064 37 L CA 0.581 55.629 54.840 0.348 0.000 0.873 37 L CB 0.399 42.581 42.059 0.205 0.000 1.139 37 L HN 0.741 nan 8.230 nan 0.000 0.490 38 A N -0.390 122.654 122.820 0.374 0.000 2.608 38 A HA 0.648 4.969 4.320 0.000 0.000 0.292 38 A C -1.488 176.177 177.584 0.134 0.000 1.066 38 A CA -0.391 51.784 52.037 0.229 0.000 0.676 38 A CB 1.464 20.497 19.000 0.054 0.000 1.277 38 A HN -0.226 nan 8.150 nan 0.000 0.413 39 V N 2.122 121.985 119.914 -0.084 0.000 2.398 39 V HA 0.348 4.468 4.120 0.000 0.000 0.286 39 V C 0.762 176.730 176.094 -0.209 0.000 1.026 39 V CA -0.191 62.015 62.300 -0.156 0.000 0.868 39 V CB 1.138 32.824 31.823 -0.229 0.000 0.982 39 V HN 0.845 nan 8.190 nan 0.000 0.443 40 L N 2.906 123.973 121.223 -0.260 0.000 2.316 40 L HA 0.330 4.670 4.340 0.000 0.000 0.207 40 L C 1.015 177.778 176.870 -0.178 0.000 1.070 40 L CA 0.732 55.453 54.840 -0.198 0.000 0.820 40 L CB 0.289 42.236 42.059 -0.188 0.000 0.992 40 L HN 0.549 nan 8.230 nan 0.000 0.466 41 K N -0.366 119.885 120.400 -0.248 0.000 2.535 41 K HA 0.180 4.500 4.320 0.000 0.000 0.250 41 K C -0.963 175.525 176.600 -0.188 0.000 0.948 41 K CA -0.653 55.536 56.287 -0.164 0.000 0.796 41 K CB 1.358 33.777 32.500 -0.135 0.000 1.216 41 K HN -0.097 nan 8.250 nan 0.000 0.432 42 H N 5.086 124.080 119.070 -0.128 0.000 2.764 42 H HA 0.185 4.741 4.556 0.000 0.000 0.341 42 H C -2.210 173.119 175.328 0.002 0.000 1.072 42 H CA -1.024 54.996 56.048 -0.046 0.000 1.444 42 H CB 1.126 30.903 29.762 0.024 0.000 1.458 42 H HN 0.441 nan 8.280 nan 0.000 0.572 43 P HA -0.066 nan 4.420 nan 0.000 0.269 43 P C -0.144 177.275 177.300 0.198 0.000 1.215 43 P CA -0.209 62.905 63.100 0.023 0.000 0.780 43 P CB 0.811 32.515 31.700 0.007 0.000 0.898 44 V N 2.711 122.726 119.914 0.169 0.000 2.843 44 V HA -0.012 4.109 4.120 0.000 0.000 0.305 44 V C 1.090 177.323 176.094 0.231 0.000 1.065 44 V CA 0.242 62.680 62.300 0.230 0.000 1.116 44 V CB 0.002 31.956 31.823 0.218 0.000 0.968 44 V HN 0.531 nan 8.190 nan 0.000 0.487 62 R N 1.873 122.438 120.500 0.107 0.000 2.287 62 R HA 0.391 4.732 4.340 0.000 0.000 0.316 62 R C -0.789 175.620 176.300 0.181 0.000 1.050 62 R CA -0.259 55.919 56.100 0.129 0.000 0.983 62 R CB 0.760 31.136 30.300 0.126 0.000 1.140 62 R HN -0.023 nan 8.270 nan 0.000 0.528 63 R N 1.764 122.373 120.500 0.181 0.000 2.459 63 R HA 0.363 4.703 4.340 0.000 0.000 0.281 63 R C -0.091 176.335 176.300 0.211 0.000 1.050 63 R CA -0.426 55.842 56.100 0.280 0.000 1.055 63 R CB 1.429 31.899 30.300 0.283 0.000 1.045 63 R HN 0.559 nan 8.270 nan 0.000 0.495 64 A N 3.435 126.377 122.820 0.202 0.000 2.520 64 A HA 0.090 4.410 4.320 0.000 0.000 0.235 64 A C 0.345 178.059 177.584 0.217 0.000 1.065 64 A CA -0.277 51.841 52.037 0.136 0.000 0.764 64 A CB 0.071 19.091 19.000 0.033 0.000 1.002 64 A HN 0.654 nan 8.150 nan 0.000 0.502 65 L N 1.133 122.455 121.223 0.164 0.000 2.543 65 L HA 0.169 4.509 4.340 0.000 0.000 0.285 65 L C 1.137 178.037 176.870 0.050 0.000 1.236 65 L CA -0.025 54.757 54.840 -0.097 0.000 0.871 65 L CB 0.027 41.705 42.059 -0.634 0.000 1.121 65 L HN 0.851 nan 8.230 nan 0.000 0.501 66 A N 3.515 126.320 122.820 -0.025 0.000 2.332 66 A HA 0.282 4.602 4.320 0.000 0.000 0.258 66 A C -0.439 176.985 177.584 -0.268 0.000 1.087 66 A CA -0.451 51.548 52.037 -0.062 0.000 0.802 66 A CB 0.277 19.239 19.000 -0.062 0.000 1.042 66 A HN 0.509 nan 8.150 nan 0.000 0.489 67 F N 1.121 120.558 119.950 -0.855 0.000 2.578 67 F HA 0.299 4.825 4.527 -0.002 0.000 0.381 67 F C 1.357 176.907 175.800 -0.416 0.000 1.069 67 F CA 0.755 58.184 58.000 -0.952 0.000 1.231 67 F CB -0.091 38.190 39.000 -1.200 0.000 1.086 67 F HN 0.821 nan 8.300 nan 0.000 0.564 68 R N 1.515 121.437 120.500 -0.963 0.000 3.840 68 R HA -0.243 4.097 4.340 0.000 0.000 0.464 68 R C 0.149 176.203 176.300 -0.410 0.000 0.986 68 R CA 1.191 56.833 56.100 -0.764 0.000 1.305 68 R CB -1.654 28.166 30.300 -0.799 0.000 1.950 68 R HN 0.803 nan 8.270 nan 0.000 0.526 69 E N 1.814 121.813 120.200 -0.334 0.000 2.384 69 E HA 0.011 4.361 4.350 0.000 0.000 0.266 69 E C -0.426 176.023 176.600 -0.253 0.000 1.012 69 E CA 0.208 56.457 56.400 -0.251 0.000 0.901 69 E CB 0.588 30.155 29.700 -0.221 0.000 0.967 69 E HN 0.099 nan 8.360 nan 0.000 0.435 70 Q N 2.652 122.326 119.800 -0.210 0.000 2.307 70 Q HA 0.306 4.646 4.340 0.000 0.000 0.262 70 Q C -1.034 174.840 176.000 -0.211 0.000 0.961 70 Q CA -0.400 55.289 55.803 -0.191 0.000 0.882 70 Q CB 2.124 30.778 28.738 -0.140 0.000 1.264 70 Q HN 0.446 nan 8.270 nan 0.000 0.446 71 T N 1.807 116.211 114.554 -0.250 0.000 2.886 71 T HA 0.271 4.621 4.350 0.000 0.000 0.292 71 T C -0.367 174.200 174.700 -0.221 0.000 1.012 71 T CA -0.772 61.121 62.100 -0.345 0.000 0.982 71 T CB 1.157 69.626 68.868 -0.665 0.000 1.018 71 T HN 0.350 nan 8.240 nan 0.000 0.451 72 N N 2.808 121.415 118.700 -0.155 0.000 2.430 72 N HA 0.371 5.112 4.740 0.000 0.000 0.265 72 N C -0.907 174.628 175.510 0.041 0.000 1.100 72 N CA 0.004 53.037 53.050 -0.029 0.000 0.961 72 N CB 0.458 38.951 38.487 0.009 0.000 1.075 72 N HN 0.541 nan 8.380 nan 0.000 0.478 73 I N 4.254 124.884 120.570 0.101 0.000 2.498 73 I HA 0.312 4.482 4.170 0.000 0.000 0.290 73 I C -2.244 173.993 176.117 0.200 0.000 1.032 73 I CA -2.353 59.061 61.300 0.190 0.000 1.073 73 I CB 2.415 40.518 38.000 0.171 0.000 1.251 73 I HN 0.186 nan 8.210 nan 0.000 0.426 74 P HA -0.042 nan 4.420 nan 0.000 0.264 74 P C 0.677 178.099 177.300 0.202 0.000 1.193 74 P CA 0.173 63.360 63.100 0.144 0.000 0.763 74 P CB 0.584 32.354 31.700 0.116 0.000 0.810 75 E N 2.703 123.018 120.200 0.192 0.000 2.147 75 E HA -0.287 4.064 4.350 0.000 0.000 0.199 75 E C 0.126 176.891 176.600 0.276 0.000 1.005 75 E CA 1.242 57.831 56.400 0.315 0.000 0.810 75 E CB 0.062 29.845 29.700 0.138 0.000 0.736 75 E HN 0.486 nan 8.360 nan 0.000 0.460 79 K N 2.524 122.898 120.400 -0.042 0.000 2.422 79 K HA 0.570 4.891 4.320 0.000 0.000 0.251 79 K C -0.475 175.946 176.600 -0.297 0.000 0.933 79 K CA -0.894 55.374 56.287 -0.031 0.000 0.798 79 K CB 2.332 34.863 32.500 0.052 0.000 1.238 79 K HN 0.691 nan 8.250 nan 0.000 0.428 80 K N 2.604 122.808 120.400 -0.327 0.000 2.524 80 K HA -0.106 4.214 4.320 0.000 0.000 0.279 80 K C -1.293 175.270 176.600 -0.062 0.000 0.993 80 K CA 0.437 56.552 56.287 -0.286 0.000 1.030 80 K CB 0.274 32.739 32.500 -0.059 0.000 0.891 80 K HN 0.501 nan 8.250 nan 0.000 0.488 81 Y N 2.540 122.735 120.300 -0.175 0.000 2.350 81 Y HA 0.187 4.736 4.550 -0.001 0.000 0.338 81 Y C -0.138 175.720 175.900 -0.068 0.000 0.961 81 Y CA -0.407 57.633 58.100 -0.099 0.000 1.100 81 Y CB 1.827 40.232 38.460 -0.092 0.000 1.179 81 Y HN 0.772 nan 8.280 nan 0.000 0.454 82 E N 2.987 122.792 120.200 -0.660 0.000 2.583 82 E HA 0.244 4.594 4.350 0.000 0.000 0.213 82 E C 0.585 176.807 176.600 -0.630 0.000 0.989 82 E CA -0.216 55.886 56.400 -0.495 0.000 0.991 82 E CB 0.568 30.118 29.700 -0.249 0.000 1.040 82 E HN 0.901 nan 8.360 nan 0.000 0.481 83 G N 0.490 108.525 108.800 -1.274 0.000 2.563 83 G HA2 0.135 4.095 3.960 0.000 0.000 0.283 83 G HA3 0.135 4.095 3.960 0.000 0.000 0.283 83 G C -0.159 174.612 174.900 -0.215 0.000 1.309 83 G CA -0.536 44.173 45.100 -0.652 0.000 1.022 83 G HN 0.073 nan 8.290 nan 0.000 0.501 84 E N -0.996 119.216 120.200 0.020 0.000 2.390 84 E HA 0.155 4.505 4.350 0.000 0.000 0.261 84 E C -0.278 176.466 176.600 0.240 0.000 1.076 84 E CA 0.071 56.532 56.400 0.101 0.000 0.905 84 E CB 1.490 31.225 29.700 0.059 0.000 0.984 84 E HN 0.199 nan 8.360 nan 0.000 0.427 85 I N 4.489 125.166 120.570 0.178 0.000 2.322 85 I HA 0.149 4.319 4.170 0.000 0.000 0.292 85 I C -1.710 174.458 176.117 0.085 0.000 1.060 85 I CA -1.870 59.520 61.300 0.151 0.000 1.309 85 I CB 0.302 38.381 38.000 0.132 0.000 1.415 85 I HN 0.262 nan 8.210 nan 0.000 0.492 86 P HA 0.107 nan 4.420 nan 0.000 0.274 86 P C -0.773 176.529 177.300 0.003 0.000 1.237 86 P CA -0.419 62.691 63.100 0.017 0.000 0.793 86 P CB 0.627 32.320 31.700 -0.011 0.000 0.977 87 D N -0.248 120.139 120.400 -0.023 0.000 2.493 87 D HA -0.120 4.520 4.640 0.000 0.000 0.240 87 D C 1.117 177.376 176.300 -0.068 0.000 1.142 87 D CA 0.031 54.001 54.000 -0.050 0.000 0.872 87 D CB 0.178 40.942 40.800 -0.060 0.000 1.173 87 D HN 0.368 nan 8.370 nan 0.000 0.467 88 Y N 2.940 123.110 120.300 -0.216 0.000 2.081 88 Y HA -0.293 4.258 4.550 0.002 0.000 0.280 88 Y C 2.101 177.916 175.900 -0.141 0.000 1.163 88 Y CA 2.287 60.278 58.100 -0.182 0.000 1.135 88 Y CB -0.481 37.767 38.460 -0.354 0.000 0.970 88 Y HN 0.495 nan 8.280 nan 0.000 0.498 89 T N 0.359 114.877 114.554 -0.060 0.000 2.777 89 T HA -0.172 4.178 4.350 0.000 0.000 0.266 89 T C 1.603 176.209 174.700 -0.156 0.000 1.040 89 T CA 1.647 63.690 62.100 -0.095 0.000 1.141 89 T CB -0.281 68.590 68.868 0.006 0.000 0.868 89 T HN 0.462 nan 8.240 nan 0.000 0.444 90 E N 1.301 121.431 120.200 -0.117 0.000 2.097 90 E HA -0.163 4.187 4.350 0.000 0.000 0.196 90 E C 2.592 179.113 176.600 -0.132 0.000 1.000 90 E CA 1.616 57.957 56.400 -0.098 0.000 0.804 90 E CB -0.190 29.469 29.700 -0.069 0.000 0.740 90 E HN 0.603 nan 8.360 nan 0.000 0.454 91 S N 0.926 116.515 115.700 -0.185 0.000 2.383 91 S HA -0.140 4.331 4.470 0.000 0.000 0.227 91 S C 2.073 176.527 174.600 -0.244 0.000 1.026 91 S CA 0.705 58.787 58.200 -0.196 0.000 0.981 91 S CB -0.281 62.796 63.200 -0.205 0.000 0.818 91 S HN 0.161 nan 8.310 nan 0.000 0.472 92 L N 1.882 122.876 121.223 -0.382 0.000 2.046 92 L HA 0.097 4.437 4.340 0.000 0.000 0.208 92 L C 2.538 179.313 176.870 -0.158 0.000 1.077 92 L CA 1.949 56.586 54.840 -0.339 0.000 0.747 92 L CB -0.904 40.830 42.059 -0.541 0.000 0.896 92 L HN 0.344 nan 8.230 nan 0.000 0.432 93 K N -0.920 119.401 120.400 -0.131 0.000 2.032 93 K HA -0.230 4.090 4.320 0.000 0.000 0.209 93 K C 2.169 178.737 176.600 -0.052 0.000 1.048 93 K CA 1.921 58.173 56.287 -0.058 0.000 0.927 93 K CB -0.380 32.092 32.500 -0.047 0.000 0.712 93 K HN 0.298 nan 8.250 nan 0.000 0.441 94 L N 1.037 122.219 121.223 -0.069 0.000 2.012 94 L HA -0.136 4.205 4.340 0.000 0.000 0.210 94 L C 2.214 179.053 176.870 -0.052 0.000 1.073 94 L CA 2.211 57.017 54.840 -0.057 0.000 0.748 94 L CB -0.818 41.203 42.059 -0.062 0.000 0.891 94 L HN 0.236 nan 8.230 nan 0.000 0.431 95 A N -0.943 121.841 122.820 -0.060 0.000 1.902 95 A HA -0.182 4.139 4.320 0.000 0.000 0.217 95 A C 2.230 179.810 177.584 -0.007 0.000 1.181 95 A CA 1.843 53.860 52.037 -0.034 0.000 0.623 95 A CB -0.948 18.030 19.000 -0.037 0.000 0.818 95 A HN 0.454 nan 8.150 nan 0.000 0.443 96 L N 0.055 121.264 121.223 -0.023 0.000 2.017 96 L HA -0.151 4.189 4.340 0.000 0.000 0.208 96 L C 2.266 179.101 176.870 -0.058 0.000 1.073 96 L CA 2.356 57.143 54.840 -0.087 0.000 0.745 96 L CB -0.776 41.246 42.059 -0.061 0.000 0.894 96 L HN 0.526 nan 8.230 nan 0.000 0.432 97 E N -1.435 118.743 120.200 -0.037 0.000 2.058 97 E HA -0.237 4.113 4.350 0.000 0.000 0.194 97 E C 1.951 178.530 176.600 -0.036 0.000 0.997 97 E CA 1.969 58.351 56.400 -0.029 0.000 0.801 97 E CB -0.211 29.473 29.700 -0.026 0.000 0.746 97 E HN 0.515 nan 8.360 nan 0.000 0.450 98 T N 0.812 115.340 114.554 -0.043 0.000 2.684 98 T HA -0.202 4.149 4.350 0.000 0.000 0.267 98 T C 1.154 175.805 174.700 -0.082 0.000 1.036 98 T CA 0.957 63.024 62.100 -0.056 0.000 1.148 98 T CB -0.127 68.710 68.868 -0.052 0.000 0.863 98 T HN 0.203 nan 8.240 nan 0.000 0.436 102 S N -0.193 115.387 115.700 -0.199 0.000 2.469 102 S HA 0.021 4.491 4.470 0.000 0.000 0.238 102 S C 1.008 175.400 174.600 -0.346 0.000 0.998 102 S CA 0.668 58.678 58.200 -0.316 0.000 0.957 102 S CB -0.526 62.396 63.200 -0.464 0.000 0.764 102 S HN 0.175 nan 8.310 nan 0.000 0.514 103 F N 2.445 122.392 119.950 -0.006 0.000 2.732 103 F HA 0.435 4.962 4.527 0.000 0.000 0.303 103 F C 1.411 177.208 175.800 -0.005 0.000 1.110 103 F CA -0.792 57.204 58.000 -0.006 0.000 1.355 103 F CB -0.560 38.418 39.000 -0.036 0.000 1.081 103 F HN 0.145 nan 8.300 nan 0.000 0.565 104 S N 0.981 116.747 115.700 0.110 0.000 2.552 104 S HA -0.028 4.442 4.470 0.000 0.000 0.289 104 S C 1.065 175.707 174.600 0.070 0.000 1.304 104 S CA 0.241 58.483 58.200 0.070 0.000 1.063 104 S CB 0.090 63.308 63.200 0.029 0.000 0.848 104 S HN 0.607 nan 8.310 nan 0.000 0.499 105 E N 0.268 120.503 120.200 0.058 0.000 3.680 105 E HA -0.238 4.112 4.350 0.000 0.000 0.309 105 E C -0.622 176.019 176.600 0.068 0.000 0.793 105 E CA 1.143 57.573 56.400 0.051 0.000 1.083 105 E CB -1.027 28.696 29.700 0.038 0.000 1.548 105 E HN 0.726 nan 8.360 nan 0.000 0.456 106 D N 1.132 121.594 120.400 0.104 0.000 2.396 106 D HA 0.098 4.739 4.640 0.000 0.000 0.225 106 D C 0.036 176.384 176.300 0.079 0.000 1.121 106 D CA -0.263 53.813 54.000 0.127 0.000 0.853 106 D CB 0.668 41.617 40.800 0.248 0.000 1.043 106 D HN 0.123 nan 8.370 nan 0.000 0.500 107 D N 0.717 121.149 120.400 0.054 0.000 2.358 107 D HA 0.019 4.659 4.640 0.000 0.000 0.224 107 D C 0.393 176.705 176.300 0.019 0.000 1.123 107 D CA -0.468 53.547 54.000 0.025 0.000 0.833 107 D CB -0.083 40.728 40.800 0.020 0.000 0.946 107 D HN 0.131 nan 8.370 nan 0.000 0.505 108 S N -0.499 115.224 115.700 0.038 0.000 2.603 108 S HA 0.301 4.772 4.470 0.000 0.000 0.268 108 S C -1.485 173.123 174.600 0.014 0.000 1.317 108 S CA -1.007 57.222 58.200 0.049 0.000 1.012 108 S CB 1.622 64.887 63.200 0.109 0.000 0.926 108 S HN -0.198 nan 8.310 nan 0.000 0.539 109 P HA -0.057 nan 4.420 nan 0.000 0.216 109 P C 1.162 178.460 177.300 -0.003 0.000 1.150 109 P CA 0.726 63.828 63.100 0.004 0.000 0.837 109 P CB -0.094 31.622 31.700 0.028 0.000 0.786 110 F N 1.158 121.060 119.950 -0.080 0.000 2.102 110 F HA -0.174 4.353 4.527 0.000 0.000 0.298 110 F C 2.199 177.842 175.800 -0.263 0.000 1.105 110 F CA 1.513 59.451 58.000 -0.104 0.000 1.239 110 F CB -1.044 37.940 39.000 -0.028 0.000 0.991 110 F HN -0.121 nan 8.300 nan 0.000 0.474 111 A N 0.133 122.704 122.820 -0.414 0.000 1.892 111 A HA -0.264 4.056 4.320 0.000 0.000 0.218 111 A C 2.337 179.454 177.584 -0.777 0.000 1.188 111 A CA 1.976 53.464 52.037 -0.915 0.000 0.631 111 A CB -1.100 17.701 19.000 -0.331 0.000 0.822 111 A HN 0.524 nan 8.150 nan 0.000 0.447 112 E N -0.354 119.609 120.200 -0.395 0.000 2.051 112 E HA -0.230 4.120 4.350 0.000 0.000 0.192 112 E C 2.360 178.775 176.600 -0.308 0.000 0.991 112 E CA 1.286 57.517 56.400 -0.283 0.000 0.799 112 E CB -0.282 29.325 29.700 -0.155 0.000 0.748 112 E HN 0.550 nan 8.360 nan 0.000 0.449 113 R N 0.637 120.950 120.500 -0.311 0.000 2.073 113 R HA -0.073 4.267 4.340 0.000 0.000 0.234 113 R C 2.230 178.324 176.300 -0.343 0.000 1.134 113 R CA 1.695 57.640 56.100 -0.258 0.000 0.952 113 R CB -0.551 29.645 30.300 -0.172 0.000 0.850 113 R HN 0.024 nan 8.270 nan 0.000 0.433 114 S N 1.593 116.929 115.700 -0.606 0.000 2.359 114 S HA -0.110 4.360 4.470 0.000 0.000 0.224 114 S C 2.078 176.445 174.600 -0.389 0.000 1.035 114 S CA 1.411 59.259 58.200 -0.587 0.000 1.018 114 S CB -0.283 62.301 63.200 -1.026 0.000 0.876 114 S HN 0.301 nan 8.310 nan 0.000 0.448 115 L N 1.242 122.181 121.223 -0.473 0.000 2.083 115 L HA -0.135 4.205 4.340 0.000 0.000 0.209 115 L C 2.672 179.445 176.870 -0.161 0.000 1.083 115 L CA 1.253 55.944 54.840 -0.249 0.000 0.752 115 L CB -0.491 41.426 42.059 -0.236 0.000 0.899 115 L HN 0.378 nan 8.230 nan 0.000 0.433 116 E N -0.592 119.504 120.200 -0.173 0.000 2.031 116 E HA -0.203 4.147 4.350 0.000 0.000 0.193 116 E C 2.070 178.607 176.600 -0.105 0.000 0.994 116 E CA 1.892 58.220 56.400 -0.120 0.000 0.800 116 E CB -0.142 29.491 29.700 -0.113 0.000 0.752 116 E HN 0.457 nan 8.360 nan 0.000 0.447 117 T N 1.812 116.296 114.554 -0.116 0.000 2.720 117 T HA -0.138 4.212 4.350 0.000 0.000 0.268 117 T C 2.007 176.653 174.700 -0.091 0.000 1.037 117 T CA 0.873 62.920 62.100 -0.089 0.000 1.144 117 T CB -0.201 68.622 68.868 -0.075 0.000 0.864 117 T HN 0.079 nan 8.240 nan 0.000 0.444 118 L N 0.567 121.732 121.223 -0.096 0.000 2.093 118 L HA -0.119 4.222 4.340 0.000 0.000 0.208 118 L C 2.891 179.697 176.870 -0.107 0.000 1.085 118 L CA 1.316 56.092 54.840 -0.107 0.000 0.755 118 L CB -0.538 41.474 42.059 -0.078 0.000 0.904 118 L HN 0.310 nan 8.230 nan 0.000 0.435 119 Q N -0.711 119.038 119.800 -0.086 0.000 2.119 119 Q HA -0.266 4.074 4.340 0.000 0.000 0.201 119 Q C 2.182 178.135 176.000 -0.079 0.000 0.972 119 Q CA 1.410 57.171 55.803 -0.069 0.000 0.847 119 Q CB -0.040 28.663 28.738 -0.058 0.000 0.903 119 Q HN 0.342 nan 8.270 nan 0.000 0.433 120 Q N 0.614 120.360 119.800 -0.091 0.000 2.016 120 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 120 Q C 1.823 177.731 176.000 -0.154 0.000 0.978 120 Q CA 1.137 56.882 55.803 -0.097 0.000 0.833 120 Q CB -0.324 28.363 28.738 -0.084 0.000 0.895 120 Q HN 0.232 nan 8.270 nan 0.000 0.427 121 L N 1.182 122.276 121.223 -0.216 0.000 2.089 121 L HA -0.231 4.109 4.340 0.000 0.000 0.213 121 L C 2.234 178.813 176.870 -0.485 0.000 1.079 121 L CA 2.049 56.620 54.840 -0.448 0.000 0.758 121 L CB -1.021 40.790 42.059 -0.412 0.000 0.891 121 L HN 0.345 nan 8.230 nan 0.000 0.433 122 K N -0.513 119.774 120.400 -0.188 0.000 2.057 122 K HA -0.213 4.107 4.320 0.000 0.000 0.207 122 K C 2.089 178.688 176.600 -0.002 0.000 1.049 122 K CA 1.488 57.764 56.287 -0.018 0.000 0.931 122 K CB 0.051 32.550 32.500 -0.002 0.000 0.714 122 K HN 0.271 nan 8.250 nan 0.000 0.440 123 K N 0.353 120.723 120.400 -0.050 0.000 2.057 123 K HA -0.115 4.205 4.320 0.000 0.000 0.206 123 K C 1.724 178.310 176.600 -0.023 0.000 1.050 123 K CA 1.617 57.889 56.287 -0.025 0.000 0.935 123 K CB -0.058 32.422 32.500 -0.033 0.000 0.715 123 K HN 0.186 nan 8.250 nan 0.000 0.439 124 D N 0.181 120.523 120.400 -0.097 0.000 2.149 124 D HA -0.170 4.470 4.640 0.000 0.000 0.198 124 D C 1.587 177.916 176.300 0.049 0.000 0.990 124 D CA 1.293 55.245 54.000 -0.079 0.000 0.839 124 D CB -0.223 40.468 40.800 -0.183 0.000 0.948 124 D HN 0.223 nan 8.370 nan 0.000 0.460 125 Y N 0.389 120.728 120.300 0.064 0.000 2.583 125 Y HA 0.070 4.621 4.550 0.001 0.000 0.293 125 Y C 0.720 176.659 175.900 0.065 0.000 1.157 125 Y CA -0.080 58.070 58.100 0.083 0.000 1.315 125 Y CB -0.301 38.215 38.460 0.093 0.000 1.021 125 Y HN -0.086 nan 8.280 nan 0.000 0.536 126 K N -0.326 120.182 120.400 0.180 0.000 3.117 126 K HA -0.208 4.112 4.320 0.000 0.000 0.269 126 K C -0.522 176.144 176.600 0.109 0.000 1.098 126 K CA 0.445 56.800 56.287 0.112 0.000 0.785 126 K CB -1.941 30.616 32.500 0.095 0.000 1.242 126 K HN 0.177 nan 8.250 nan 0.000 0.491 127 L N 0.000 121.300 121.223 0.129 0.000 2.949 127 L HA 0.000 4.340 4.340 0.000 0.000 0.249 127 L CA 0.000 54.904 54.840 0.106 0.000 0.813 127 L CB 0.000 42.093 42.059 0.056 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502