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 1im3_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.276 176.300 -0.040 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 1 I N 3.873 124.394 120.570 -0.081 0.000 2.321 1 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 1 I C -0.133 175.967 176.117 -0.029 0.000 0.998 1 I CA 0.228 61.488 61.300 -0.065 0.000 1.227 1 I CB 1.739 39.676 38.000 -0.104 0.000 1.368 1 I HN 0.622 nan 8.210 nan 0.000 0.466 2 Q N 6.448 126.280 119.800 0.054 0.000 2.301 2 Q HA 0.740 5.080 4.340 -0.000 0.000 0.267 2 Q C -0.786 175.316 176.000 0.170 0.000 1.035 2 Q CA -1.012 54.885 55.803 0.157 0.000 0.856 2 Q CB 2.621 31.453 28.738 0.158 0.000 1.337 2 Q HN 0.461 nan 8.270 nan 0.000 0.450 3 R N 0.376 121.033 120.500 0.262 0.000 2.604 3 R HA 0.374 4.714 4.340 -0.000 0.000 0.281 3 R C -0.910 175.520 176.300 0.215 0.000 1.020 3 R CA -0.586 55.636 56.100 0.203 0.000 0.899 3 R CB 2.270 32.674 30.300 0.174 0.000 1.205 3 R HN 0.457 nan 8.270 nan 0.000 0.450 4 T N 2.921 117.560 114.554 0.141 0.000 2.910 4 T HA 0.339 4.689 4.350 -0.000 0.000 0.293 4 T C -2.286 172.431 174.700 0.029 0.000 1.015 4 T CA -1.822 60.324 62.100 0.077 0.000 1.094 4 T CB 0.788 69.707 68.868 0.085 0.000 0.968 4 T HN 0.236 nan 8.240 nan 0.000 0.521 5 P HA 0.263 nan 4.420 nan 0.000 0.271 5 P C -0.777 176.532 177.300 0.016 0.000 1.216 5 P CA -0.214 62.870 63.100 -0.027 0.000 0.776 5 P CB 0.393 31.932 31.700 -0.268 0.000 0.881 6 K N 2.415 122.851 120.400 0.061 0.000 2.118 6 K HA 0.602 4.922 4.320 -0.000 0.000 0.267 6 K C -0.172 176.456 176.600 0.046 0.000 0.991 6 K CA -0.559 55.761 56.287 0.055 0.000 0.916 6 K CB 0.865 33.407 32.500 0.069 0.000 1.041 6 K HN 0.420 nan 8.250 nan 0.000 0.455 7 I N 2.061 122.672 120.570 0.067 0.000 2.569 7 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 7 I C -0.866 175.348 176.117 0.161 0.000 1.088 7 I CA -0.710 60.645 61.300 0.092 0.000 1.047 7 I CB 2.119 40.151 38.000 0.052 0.000 1.237 7 I HN 0.418 nan 8.210 nan 0.000 0.421 8 Q N 5.103 125.062 119.800 0.265 0.000 2.304 8 Q HA 0.615 4.955 4.340 -0.000 0.000 0.270 8 Q C -1.456 174.834 176.000 0.483 0.000 1.035 8 Q CA -0.787 55.223 55.803 0.344 0.000 0.781 8 Q CB 3.643 32.575 28.738 0.322 0.000 1.261 8 Q HN 0.397 nan 8.270 nan 0.000 0.444 9 V N 3.678 123.856 119.914 0.440 0.000 2.495 9 V HA 0.662 4.782 4.120 -0.000 0.000 0.298 9 V C -0.972 175.451 176.094 0.548 0.000 1.031 9 V CA -0.624 61.883 62.300 0.345 0.000 0.871 9 V CB 0.501 32.484 31.823 0.266 0.000 0.988 9 V HN 0.772 nan 8.190 nan 0.000 0.432 10 Y N 1.358 121.720 120.300 0.103 0.000 2.818 10 Y HA 0.742 5.292 4.550 -0.000 0.000 0.341 10 Y C -0.414 175.423 175.900 -0.104 0.000 1.283 10 Y CA -1.284 56.919 58.100 0.172 0.000 1.075 10 Y CB 0.818 39.385 38.460 0.178 0.000 1.370 10 Y HN 0.573 nan 8.280 nan 0.000 0.448 11 S N 0.484 116.264 115.700 0.133 0.000 2.593 11 S HA 0.483 4.953 4.470 -0.000 0.000 0.297 11 S C 0.690 175.354 174.600 0.107 0.000 1.112 11 S CA -0.500 57.695 58.200 -0.008 0.000 1.043 11 S CB 2.307 65.630 63.200 0.204 0.000 1.054 11 S HN 1.036 nan 8.310 nan 0.000 0.516 12 R N 0.639 121.145 120.500 0.010 0.000 2.073 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 12 R C 0.113 176.266 176.300 -0.245 0.000 1.134 12 R CA 1.260 57.267 56.100 -0.155 0.000 0.952 12 R CB -0.175 29.941 30.300 -0.306 0.000 0.850 12 R HN 0.782 nan 8.270 nan 0.000 0.433 13 H N -0.667 118.502 119.070 0.165 0.000 2.710 13 H HA 0.347 4.903 4.556 -0.000 0.000 0.361 13 H C -2.348 173.079 175.328 0.164 0.000 1.175 13 H CA -2.798 53.332 56.048 0.137 0.000 1.206 13 H CB 1.247 31.077 29.762 0.114 0.000 1.750 13 H HN 0.012 nan 8.280 nan 0.000 0.553 14 P HA -0.005 nan 4.420 nan 0.000 0.262 14 P C -0.555 176.880 177.300 0.225 0.000 1.182 14 P CA 0.127 63.358 63.100 0.218 0.000 0.761 14 P CB 0.269 32.060 31.700 0.152 0.000 0.795 15 A N 3.979 126.968 122.820 0.281 0.000 2.520 15 A HA 0.146 4.466 4.320 -0.000 0.000 0.245 15 A C 0.199 177.878 177.584 0.157 0.000 1.072 15 A CA 0.328 52.538 52.037 0.288 0.000 0.761 15 A CB -0.209 19.100 19.000 0.516 0.000 1.004 15 A HN 0.560 nan 8.150 nan 0.000 0.499 16 E N 2.607 122.861 120.200 0.089 0.000 2.361 16 E HA 0.100 4.450 4.350 -0.000 0.000 0.270 16 E C -1.112 175.491 176.600 0.005 0.000 0.911 16 E CA -0.875 55.551 56.400 0.043 0.000 0.818 16 E CB 1.019 30.735 29.700 0.026 0.000 1.332 16 E HN 0.775 nan 8.360 nan 0.000 0.402 17 N N 1.315 120.028 118.700 0.022 0.000 2.219 17 N HA -0.106 4.634 4.740 -0.000 0.000 0.263 17 N C 1.147 176.646 175.510 -0.019 0.000 1.269 17 N CA 1.840 54.894 53.050 0.007 0.000 0.831 17 N CB 0.836 39.340 38.487 0.028 0.000 1.059 17 N HN 0.974 nan 8.380 nan 0.000 0.475 18 G N 1.039 109.814 108.800 -0.042 0.000 2.253 18 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 18 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 18 G C -0.121 174.739 174.900 -0.065 0.000 0.998 18 G CA 0.099 45.172 45.100 -0.044 0.000 0.621 18 G HN 0.494 nan 8.290 nan 0.000 0.524 19 K N 1.957 122.308 120.400 -0.081 0.000 2.234 19 K HA 0.540 4.860 4.320 -0.000 0.000 0.277 19 K C 0.700 177.214 176.600 -0.144 0.000 1.038 19 K CA 0.192 56.428 56.287 -0.085 0.000 0.888 19 K CB 1.525 33.993 32.500 -0.054 0.000 1.091 19 K HN 0.651 nan 8.250 nan 0.000 0.467 20 S N 2.915 118.537 115.700 -0.129 0.000 2.549 20 S HA 0.139 4.609 4.470 -0.000 0.000 0.286 20 S C 0.309 174.830 174.600 -0.133 0.000 1.314 20 S CA -0.239 57.856 58.200 -0.175 0.000 1.062 20 S CB 0.772 63.893 63.200 -0.132 0.000 0.865 20 S HN 0.651 nan 8.310 nan 0.000 0.498 21 N N 0.608 119.186 118.700 -0.203 0.000 3.550 21 N HA 0.587 5.327 4.740 -0.000 0.000 0.345 21 N C -1.963 173.568 175.510 0.034 0.000 1.647 21 N CA -0.795 52.285 53.050 0.049 0.000 0.737 21 N CB 1.017 39.503 38.487 -0.003 0.000 2.178 21 N HN 0.615 nan 8.380 nan 0.000 0.638 22 F N 0.804 120.918 119.950 0.273 0.000 2.561 22 F HA 0.460 4.987 4.527 0.000 0.000 0.313 22 F C -0.403 175.315 175.800 -0.137 0.000 1.126 22 F CA -0.720 57.359 58.000 0.132 0.000 0.918 22 F CB 1.669 40.679 39.000 0.017 0.000 1.199 22 F HN 0.197 nan 8.300 nan 0.000 0.444 23 L N 5.064 126.029 121.223 -0.431 0.000 2.275 23 L HA 0.573 4.913 4.340 -0.000 0.000 0.288 23 L C -0.979 175.607 176.870 -0.473 0.000 1.046 23 L CA -0.197 54.054 54.840 -0.981 0.000 0.805 23 L CB 0.528 41.599 42.059 -1.646 0.000 1.193 23 L HN 0.467 nan 8.230 nan 0.000 0.426 24 N N 3.612 121.974 118.700 -0.562 0.000 2.272 24 N HA 0.447 5.187 4.740 -0.000 0.000 0.305 24 N C -1.536 173.744 175.510 -0.383 0.000 1.103 24 N CA -0.346 52.426 53.050 -0.464 0.000 0.791 24 N CB 1.988 39.955 38.487 -0.867 0.000 1.356 24 N HN 0.630 nan 8.380 nan 0.000 0.486 25 c N 3.026 121.592 118.600 -0.056 0.000 2.383 25 c HA 0.426 4.996 4.570 -0.000 0.000 0.330 25 c C -1.119 173.155 174.090 0.307 0.000 1.168 25 c CA -0.743 55.645 56.329 0.098 0.000 1.374 25 c CB -1.199 41.347 42.510 0.060 0.000 2.014 25 c HN 0.686 nan 8.230 nan 0.000 0.439 26 Y N 6.682 127.136 120.300 0.257 0.000 2.353 26 Y HA 0.590 5.140 4.550 -0.000 0.000 0.340 26 Y C -0.089 175.976 175.900 0.275 0.000 0.972 26 Y CA -0.553 57.738 58.100 0.318 0.000 1.157 26 Y CB 1.244 39.944 38.460 0.400 0.000 1.157 26 Y HN 0.669 nan 8.280 nan 0.000 0.495 27 V N 3.668 123.551 119.914 -0.052 0.000 2.459 27 V HA 0.948 5.068 4.120 -0.000 0.000 0.295 27 V C -0.521 175.547 176.094 -0.044 0.000 1.029 27 V CA -0.232 62.039 62.300 -0.050 0.000 0.874 27 V CB 0.888 32.683 31.823 -0.047 0.000 0.985 27 V HN 0.852 nan 8.190 nan 0.000 0.438 28 S N 1.751 117.475 115.700 0.039 0.000 2.656 28 S HA 0.836 5.306 4.470 -0.000 0.000 0.273 28 S C 0.680 175.399 174.600 0.199 0.000 1.168 28 S CA -0.013 58.238 58.200 0.085 0.000 0.817 28 S CB 1.108 64.188 63.200 -0.200 0.000 1.146 28 S HN 2.623 nan 8.310 nan 0.000 0.475 29 G N 0.324 109.185 108.800 0.101 0.000 2.187 29 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.261 29 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.261 29 G C -0.188 174.797 174.900 0.142 0.000 1.000 29 G CA 0.851 46.006 45.100 0.091 0.000 0.718 29 G HN 1.616 nan 8.290 nan 0.000 0.519 30 F N -1.194 118.798 119.950 0.070 0.000 2.450 30 F HA 0.916 5.443 4.527 0.000 0.000 0.328 30 F C 0.124 176.089 175.800 0.274 0.000 1.068 30 F CA -1.947 56.074 58.000 0.034 0.000 1.007 30 F CB 1.433 40.279 39.000 -0.258 0.000 1.251 30 F HN 0.193 nan 8.300 nan 0.000 0.492 31 H N 0.396 119.730 119.070 0.441 0.000 3.151 31 H HA 0.305 4.861 4.556 -0.000 0.000 0.333 31 H C -3.078 172.560 175.328 0.516 0.000 1.093 31 H CA -1.548 54.786 56.048 0.476 0.000 1.342 31 H CB 2.707 32.599 29.762 0.217 0.000 1.983 31 H HN 0.392 nan 8.280 nan 0.000 0.503 32 P HA 0.037 nan 4.420 nan 0.000 0.275 32 P C 0.759 178.243 177.300 0.307 0.000 1.270 32 P CA 0.101 63.396 63.100 0.325 0.000 0.791 32 P CB 0.703 32.513 31.700 0.183 0.000 1.089 33 S N -2.560 113.033 115.700 -0.177 0.000 2.461 33 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 33 S C 0.479 175.090 174.600 0.019 0.000 1.005 33 S CA 0.377 58.336 58.200 -0.402 0.000 0.942 33 S CB -0.924 61.497 63.200 -1.297 0.000 0.776 33 S HN 0.298 nan 8.310 nan 0.000 0.514 34 D N 1.645 122.045 120.400 0.001 0.000 2.487 34 D HA 0.456 5.096 4.640 -0.000 0.000 0.243 34 D C -0.446 175.884 176.300 0.050 0.000 1.154 34 D CA 0.628 54.624 54.000 -0.007 0.000 0.876 34 D CB 0.535 41.308 40.800 -0.046 0.000 1.161 34 D HN 0.456 nan 8.370 nan 0.000 0.478 35 I N 0.919 121.478 120.570 -0.017 0.000 2.882 35 I HA 0.178 4.348 4.170 -0.000 0.000 0.298 35 I C -1.369 174.672 176.117 -0.127 0.000 1.462 35 I CA -0.627 60.619 61.300 -0.089 0.000 1.000 35 I CB 1.790 39.586 38.000 -0.339 0.000 1.340 35 I HN 0.125 nan 8.210 nan 0.000 0.462 36 E N 5.239 125.343 120.200 -0.161 0.000 2.176 36 E HA 0.617 4.967 4.350 -0.000 0.000 0.267 36 E C -1.590 174.833 176.600 -0.294 0.000 0.893 36 E CA -0.725 55.569 56.400 -0.178 0.000 0.761 36 E CB 2.693 32.323 29.700 -0.116 0.000 1.133 36 E HN 0.291 nan 8.360 nan 0.000 0.409 37 V N 3.690 123.333 119.914 -0.453 0.000 2.569 37 V HA 0.323 4.443 4.120 -0.000 0.000 0.301 37 V C -0.789 175.023 176.094 -0.470 0.000 1.044 37 V CA -0.885 61.032 62.300 -0.637 0.000 0.874 37 V CB 1.967 32.949 31.823 -1.403 0.000 1.002 37 V HN 0.657 nan 8.190 nan 0.000 0.424 38 D N 4.157 124.396 120.400 -0.268 0.000 2.619 38 D HA 0.555 5.195 4.640 -0.000 0.000 0.241 38 D C -0.772 175.468 176.300 -0.100 0.000 1.087 38 D CA -0.358 53.556 54.000 -0.144 0.000 0.851 38 D CB 3.086 43.833 40.800 -0.089 0.000 1.474 38 D HN 0.310 nan 8.370 nan 0.000 0.478 39 L N 2.164 123.355 121.223 -0.053 0.000 2.289 39 L HA 0.448 4.788 4.340 -0.000 0.000 0.285 39 L C -0.201 176.674 176.870 0.008 0.000 1.049 39 L CA -0.606 54.218 54.840 -0.026 0.000 0.804 39 L CB 0.931 42.970 42.059 -0.034 0.000 1.195 39 L HN 0.136 nan 8.230 nan 0.000 0.428 40 L N 3.963 125.206 121.223 0.034 0.000 2.334 40 L HA 0.547 4.887 4.340 -0.000 0.000 0.276 40 L C -0.254 176.635 176.870 0.030 0.000 1.014 40 L CA -0.664 54.192 54.840 0.027 0.000 0.815 40 L CB 1.939 44.003 42.059 0.007 0.000 1.268 40 L HN 0.509 nan 8.230 nan 0.000 0.428 41 K N 3.221 123.589 120.400 -0.054 0.000 2.483 41 K HA 0.267 4.586 4.320 -0.000 0.000 0.256 41 K C -0.505 175.971 176.600 -0.206 0.000 0.961 41 K CA -0.468 55.656 56.287 -0.272 0.000 0.873 41 K CB 0.620 33.025 32.500 -0.159 0.000 1.107 41 K HN 0.661 nan 8.250 nan 0.000 0.432 42 N N 3.224 121.784 118.700 -0.233 0.000 2.727 42 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 42 N C 0.539 176.008 175.510 -0.068 0.000 1.048 42 N CA 1.451 54.426 53.050 -0.124 0.000 0.714 42 N CB -1.252 37.170 38.487 -0.108 0.000 0.959 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -0.777 107.992 108.800 -0.053 0.000 2.205 43 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 43 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 43 G C -0.123 174.762 174.900 -0.026 0.000 0.980 43 G CA 0.771 45.854 45.100 -0.028 0.000 0.632 43 G HN 0.607 nan 8.290 nan 0.000 0.533 44 E N 0.246 120.425 120.200 -0.033 0.000 2.191 44 E HA 0.528 4.878 4.350 -0.000 0.000 0.278 44 E C 0.646 177.237 176.600 -0.015 0.000 0.972 44 E CA -1.005 55.382 56.400 -0.022 0.000 0.804 44 E CB 0.629 30.315 29.700 -0.022 0.000 1.110 44 E HN 0.300 nan 8.360 nan 0.000 0.394 45 R N 4.055 124.549 120.500 -0.010 0.000 2.538 45 R HA 0.062 4.402 4.340 -0.000 0.000 0.282 45 R C -0.287 176.016 176.300 0.004 0.000 1.009 45 R CA 0.132 56.228 56.100 -0.006 0.000 1.063 45 R CB 0.254 30.548 30.300 -0.010 0.000 0.945 45 R HN 0.518 nan 8.270 nan 0.000 0.414 46 I N 4.441 125.019 120.570 0.012 0.000 2.428 46 I HA 0.001 4.171 4.170 -0.000 0.000 0.289 46 I C 1.181 177.305 176.117 0.011 0.000 1.019 46 I CA 0.010 61.324 61.300 0.023 0.000 1.351 46 I CB 1.618 39.641 38.000 0.039 0.000 1.412 46 I HN 0.731 nan 8.210 nan 0.000 0.513 47 E N 3.967 124.173 120.200 0.010 0.000 2.086 47 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 47 E C 0.919 177.518 176.600 -0.001 0.000 0.975 47 E CA 0.623 57.026 56.400 0.005 0.000 0.813 47 E CB 0.168 29.870 29.700 0.004 0.000 0.768 47 E HN 0.387 nan 8.360 nan 0.000 0.457 48 K N 2.166 122.561 120.400 -0.008 0.000 2.502 48 K HA 0.147 4.467 4.320 -0.000 0.000 0.244 48 K C -1.207 175.363 176.600 -0.050 0.000 1.249 48 K CA -0.100 56.173 56.287 -0.024 0.000 1.193 48 K CB 0.101 32.590 32.500 -0.019 0.000 1.674 48 K HN -0.135 nan 8.250 nan 0.000 0.302 49 V N 3.055 122.942 119.914 -0.045 0.000 2.398 49 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 49 V C -0.092 175.914 176.094 -0.147 0.000 1.026 49 V CA -0.685 61.572 62.300 -0.070 0.000 0.868 49 V CB 1.425 33.270 31.823 0.037 0.000 0.982 49 V HN 0.559 nan 8.190 nan 0.000 0.443 50 E N 3.134 123.080 120.200 -0.423 0.000 2.243 50 E HA 0.731 5.081 4.350 -0.000 0.000 0.260 50 E C -1.188 175.008 176.600 -0.673 0.000 0.985 50 E CA -0.779 55.255 56.400 -0.611 0.000 0.858 50 E CB 2.021 31.255 29.700 -0.778 0.000 1.210 50 E HN 0.968 nan 8.360 nan 0.000 0.411 51 H N -2.466 116.331 119.070 -0.455 0.000 3.016 51 H HA 0.410 4.966 4.556 -0.000 0.000 0.362 51 H C -0.841 174.437 175.328 -0.084 0.000 1.233 51 H CA -1.078 54.722 56.048 -0.413 0.000 1.124 51 H CB 0.670 29.756 29.762 -1.127 0.000 1.850 51 H HN 0.425 nan 8.280 nan 0.000 0.549 52 S N 0.606 116.432 115.700 0.209 0.000 2.617 52 S HA 0.141 4.611 4.470 -0.000 0.000 0.259 52 S C -0.314 174.393 174.600 0.178 0.000 1.301 52 S CA -0.717 57.588 58.200 0.176 0.000 0.984 52 S CB 0.389 63.699 63.200 0.183 0.000 0.954 52 S HN 0.677 nan 8.310 nan 0.000 0.572 53 D N 0.855 121.314 120.400 0.098 0.000 2.350 53 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 53 D C 0.108 176.422 176.300 0.022 0.000 1.119 53 D CA -0.370 53.671 54.000 0.068 0.000 0.886 53 D CB 0.577 41.394 40.800 0.029 0.000 1.195 53 D HN 0.462 nan 8.370 nan 0.000 0.437 54 L N 2.091 123.322 121.223 0.013 0.000 2.578 54 L HA 0.061 4.401 4.340 -0.000 0.000 0.279 54 L C 0.222 177.051 176.870 -0.067 0.000 1.227 54 L CA 1.111 55.932 54.840 -0.031 0.000 0.900 54 L CB 0.263 42.300 42.059 -0.037 0.000 1.144 54 L HN 0.327 nan 8.230 nan 0.000 0.496 55 S N 3.420 118.989 115.700 -0.219 0.000 2.688 55 S HA 0.878 5.348 4.470 -0.000 0.000 0.275 55 S C -1.276 173.074 174.600 -0.417 0.000 1.175 55 S CA -0.364 57.597 58.200 -0.398 0.000 0.818 55 S CB 0.880 63.750 63.200 -0.550 0.000 1.157 55 S HN 0.601 nan 8.310 nan 0.000 0.482 56 F N -0.664 119.119 119.950 -0.279 0.000 2.686 56 F HA 0.833 5.360 4.527 -0.000 0.000 0.311 56 F C -0.303 175.537 175.800 0.067 0.000 1.128 56 F CA -0.933 56.967 58.000 -0.167 0.000 0.946 56 F CB 0.764 39.562 39.000 -0.337 0.000 1.336 56 F HN 0.398 nan 8.300 nan 0.000 0.457 57 S N 0.477 116.389 115.700 0.354 0.000 2.713 57 S HA 0.270 4.740 4.470 -0.000 0.000 0.277 57 S C 0.949 175.551 174.600 0.004 0.000 1.168 57 S CA -0.563 57.737 58.200 0.166 0.000 0.994 57 S CB 1.313 64.574 63.200 0.101 0.000 1.054 57 S HN 0.758 nan 8.310 nan 0.000 0.555 58 K N 1.947 122.278 120.400 -0.115 0.000 2.059 58 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 58 K C 1.150 177.472 176.600 -0.464 0.000 1.050 58 K CA 2.137 58.260 56.287 -0.273 0.000 0.927 58 K CB -0.596 31.801 32.500 -0.171 0.000 0.714 58 K HN 0.710 nan 8.250 nan 0.000 0.447 59 D N -2.001 118.243 120.400 -0.260 0.000 2.338 59 D HA -0.131 4.509 4.640 -0.000 0.000 0.239 59 D C -0.082 176.159 176.300 -0.098 0.000 1.095 59 D CA 0.254 54.141 54.000 -0.189 0.000 0.888 59 D CB -0.617 40.157 40.800 -0.044 0.000 0.899 59 D HN 0.515 nan 8.370 nan 0.000 0.525 60 W N 0.026 121.263 121.300 -0.105 0.000 1.828 60 W HA -0.284 4.376 4.660 -0.000 0.000 0.253 60 W C 0.355 176.613 176.519 -0.435 0.000 1.019 60 W CA 0.487 57.619 57.345 -0.355 0.000 0.447 60 W CB -2.532 26.695 29.460 -0.389 0.000 2.033 60 W HN 0.207 nan 8.180 nan 0.000 1.268 61 S N 0.671 116.331 115.700 -0.066 0.000 2.565 61 S HA 0.605 5.075 4.470 -0.000 0.000 0.276 61 S C -0.139 174.277 174.600 -0.308 0.000 1.326 61 S CA -0.691 57.417 58.200 -0.152 0.000 1.045 61 S CB 0.835 64.029 63.200 -0.009 0.000 0.918 61 S HN 0.063 nan 8.310 nan 0.000 0.505 62 F N 1.645 121.374 119.950 -0.369 0.000 2.380 62 F HA 0.552 5.079 4.527 0.000 0.000 0.325 62 F C 0.262 175.701 175.800 -0.601 0.000 1.136 62 F CA -0.604 57.039 58.000 -0.595 0.000 1.171 62 F CB 0.609 38.993 39.000 -1.027 0.000 1.230 62 F HN 0.761 nan 8.300 nan 0.000 0.554 63 Y N -0.538 119.719 120.300 -0.072 0.000 2.513 63 Y HA 0.817 5.367 4.550 -0.000 0.000 0.340 63 Y C -2.064 173.957 175.900 0.202 0.000 1.055 63 Y CA -1.839 56.282 58.100 0.036 0.000 1.020 63 Y CB 1.033 39.500 38.460 0.011 0.000 1.301 63 Y HN 0.478 nan 8.280 nan 0.000 0.453 64 L N 3.800 125.278 121.223 0.426 0.000 2.434 64 L HA 0.568 4.908 4.340 -0.000 0.000 0.260 64 L C -1.678 175.474 176.870 0.469 0.000 0.983 64 L CA -1.152 53.912 54.840 0.374 0.000 0.820 64 L CB 2.626 44.886 42.059 0.335 0.000 1.361 64 L HN 0.746 nan 8.230 nan 0.000 0.410 65 L N 1.947 123.420 121.223 0.416 0.000 2.305 65 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 65 L C -1.465 175.621 176.870 0.360 0.000 1.013 65 L CA 0.029 55.152 54.840 0.471 0.000 0.819 65 L CB 0.978 43.260 42.059 0.371 0.000 1.227 65 L HN 0.267 nan 8.230 nan 0.000 0.417 66 Y N 5.523 126.006 120.300 0.305 0.000 2.360 66 Y HA 0.644 5.194 4.550 -0.000 0.000 0.337 66 Y C -0.586 175.441 175.900 0.212 0.000 1.039 66 Y CA -0.113 58.114 58.100 0.210 0.000 1.109 66 Y CB 1.492 40.002 38.460 0.084 0.000 1.201 66 Y HN 0.611 nan 8.280 nan 0.000 0.458 67 Y N -0.854 119.519 120.300 0.122 0.000 2.609 67 Y HA 0.794 5.344 4.550 -0.000 0.000 0.336 67 Y C -0.986 174.957 175.900 0.072 0.000 1.129 67 Y CA -1.384 56.742 58.100 0.044 0.000 1.040 67 Y CB 1.758 40.239 38.460 0.034 0.000 1.310 67 Y HN 0.521 nan 8.280 nan 0.000 0.460 68 T N 0.471 115.109 114.554 0.139 0.000 2.885 68 T HA 0.324 4.674 4.350 -0.000 0.000 0.322 68 T C -1.696 172.988 174.700 -0.026 0.000 1.387 68 T CA -0.757 61.366 62.100 0.038 0.000 1.041 68 T CB 1.476 70.308 68.868 -0.058 0.000 1.287 68 T HN 0.797 nan 8.240 nan 0.000 0.491 69 E N 2.025 122.115 120.200 -0.183 0.000 2.373 69 E HA 0.534 4.884 4.350 -0.000 0.000 0.267 69 E C -0.719 175.814 176.600 -0.111 0.000 1.032 69 E CA -0.240 55.861 56.400 -0.497 0.000 0.889 69 E CB 0.616 30.026 29.700 -0.485 0.000 0.984 69 E HN 0.439 nan 8.360 nan 0.000 0.425 70 F N -1.428 118.279 119.950 -0.405 0.000 2.693 70 F HA 0.418 4.945 4.527 -0.000 0.000 0.309 70 F C -1.391 174.265 175.800 -0.240 0.000 1.129 70 F CA -1.201 56.626 58.000 -0.288 0.000 0.948 70 F CB 1.154 39.903 39.000 -0.418 0.000 1.315 70 F HN 0.093 nan 8.300 nan 0.000 0.447 71 T N 3.692 117.978 114.554 -0.446 0.000 2.912 71 T HA 0.479 4.829 4.350 -0.000 0.000 0.326 71 T C -2.855 171.576 174.700 -0.449 0.000 1.080 71 T CA -1.182 60.628 62.100 -0.484 0.000 1.000 71 T CB 1.028 69.781 68.868 -0.193 0.000 1.008 71 T HN 0.368 nan 8.240 nan 0.000 0.473 72 P HA 0.172 nan 4.420 nan 0.000 0.264 72 P C 0.032 177.355 177.300 0.039 0.000 1.183 72 P CA -0.017 62.969 63.100 -0.190 0.000 0.763 72 P CB 0.388 32.041 31.700 -0.078 0.000 0.807 73 T N -1.976 112.697 114.554 0.198 0.000 2.916 73 T HA 0.289 4.639 4.350 -0.000 0.000 0.292 73 T C 0.941 175.729 174.700 0.147 0.000 1.064 73 T CA -0.762 61.417 62.100 0.132 0.000 1.011 73 T CB 1.702 70.641 68.868 0.119 0.000 1.152 73 T HN 0.411 nan 8.240 nan 0.000 0.510 74 E N 0.749 121.002 120.200 0.089 0.000 2.110 74 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 74 E C 1.730 178.373 176.600 0.071 0.000 0.988 74 E CA 1.580 58.022 56.400 0.070 0.000 0.804 74 E CB -0.001 29.724 29.700 0.042 0.000 0.745 74 E HN 0.753 nan 8.360 nan 0.000 0.458 75 K N -0.220 120.222 120.400 0.071 0.000 2.168 75 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 75 K C 0.415 177.053 176.600 0.063 0.000 1.049 75 K CA 0.146 56.465 56.287 0.055 0.000 0.974 75 K CB -0.025 32.495 32.500 0.034 0.000 0.792 75 K HN -0.119 nan 8.250 nan 0.000 0.463 76 D N 2.813 123.265 120.400 0.087 0.000 2.525 76 D HA 0.008 4.648 4.640 -0.000 0.000 0.235 76 D C -0.610 175.730 176.300 0.066 0.000 1.137 76 D CA 0.873 54.893 54.000 0.033 0.000 0.868 76 D CB 0.830 41.678 40.800 0.078 0.000 1.180 76 D HN 0.264 nan 8.370 nan 0.000 0.465 77 E N 1.206 121.348 120.200 -0.097 0.000 2.195 77 E HA 0.372 4.722 4.350 -0.000 0.000 0.271 77 E C -0.890 175.622 176.600 -0.146 0.000 0.923 77 E CA -0.679 55.737 56.400 0.027 0.000 0.790 77 E CB 1.412 31.128 29.700 0.027 0.000 1.155 77 E HN 0.323 nan 8.360 nan 0.000 0.402 78 Y N 0.371 120.852 120.300 0.302 0.000 2.562 78 Y HA 0.753 5.303 4.550 -0.000 0.000 0.343 78 Y C 0.065 176.085 175.900 0.201 0.000 1.025 78 Y CA -0.732 57.502 58.100 0.224 0.000 1.082 78 Y CB 2.262 40.833 38.460 0.183 0.000 1.264 78 Y HN 0.601 nan 8.280 nan 0.000 0.478 79 A N 0.230 123.202 122.820 0.253 0.000 2.599 79 A HA 0.667 4.987 4.320 -0.000 0.000 0.290 79 A C -1.934 175.702 177.584 0.087 0.000 1.101 79 A CA -0.755 51.382 52.037 0.168 0.000 0.674 79 A CB 1.069 20.136 19.000 0.111 0.000 1.277 79 A HN 0.844 nan 8.150 nan 0.000 0.419 80 c N 0.572 119.208 118.600 0.060 0.000 2.408 80 c HA 0.851 5.421 4.570 -0.000 0.000 0.321 80 c C -0.051 174.029 174.090 -0.018 0.000 1.245 80 c CA -0.458 55.873 56.329 0.004 0.000 1.523 80 c CB 0.577 43.091 42.510 0.008 0.000 2.178 80 c HN 0.899 nan 8.230 nan 0.000 0.488 81 R N 4.716 125.182 120.500 -0.058 0.000 2.393 81 R HA 0.758 5.098 4.340 -0.000 0.000 0.315 81 R C -1.712 174.519 176.300 -0.115 0.000 0.952 81 R CA -0.312 55.749 56.100 -0.065 0.000 0.842 81 R CB 1.300 31.568 30.300 -0.054 0.000 1.163 81 R HN 0.659 nan 8.270 nan 0.000 0.450 82 V N 4.208 124.059 119.914 -0.105 0.000 2.540 82 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 82 V C -0.661 175.373 176.094 -0.101 0.000 1.035 82 V CA -0.945 61.269 62.300 -0.145 0.000 0.873 82 V CB 1.841 33.569 31.823 -0.159 0.000 0.992 82 V HN 0.743 nan 8.190 nan 0.000 0.428 83 N N 2.301 120.938 118.700 -0.105 0.000 2.258 83 N HA 0.537 5.277 4.740 -0.000 0.000 0.299 83 N C -1.288 174.218 175.510 -0.007 0.000 1.047 83 N CA -0.451 52.569 53.050 -0.050 0.000 0.814 83 N CB 1.638 40.092 38.487 -0.054 0.000 1.413 83 N HN 0.911 nan 8.380 nan 0.000 0.478 84 H N 1.413 120.423 119.070 -0.100 0.000 3.042 84 H HA 0.181 4.737 4.556 -0.000 0.000 0.346 84 H C 0.589 175.898 175.328 -0.032 0.000 1.294 84 H CA -0.479 55.517 56.048 -0.086 0.000 1.141 84 H CB 1.481 31.177 29.762 -0.111 0.000 1.872 84 H HN 0.274 nan 8.280 nan 0.000 0.541 85 V N 0.920 120.535 119.914 -0.498 0.000 2.688 85 V HA -0.172 3.948 4.120 -0.000 0.000 0.256 85 V C 1.844 177.892 176.094 -0.076 0.000 1.084 85 V CA 2.223 64.371 62.300 -0.254 0.000 1.103 85 V CB -1.575 30.086 31.823 -0.270 0.000 0.688 85 V HN 0.787 nan 8.190 nan 0.000 0.480 86 T N -1.776 112.826 114.554 0.079 0.000 3.160 86 T HA 0.288 4.638 4.350 -0.000 0.000 0.257 86 T C 0.467 175.236 174.700 0.115 0.000 1.147 86 T CA 0.201 62.402 62.100 0.168 0.000 1.064 86 T CB -0.602 68.451 68.868 0.309 0.000 0.949 86 T HN 0.469 nan 8.240 nan 0.000 0.526 87 L N 2.164 123.440 121.223 0.088 0.000 2.296 87 L HA 0.399 4.739 4.340 -0.000 0.000 0.286 87 L C 1.512 178.396 176.870 0.023 0.000 1.023 87 L CA -0.769 54.102 54.840 0.052 0.000 0.812 87 L CB 1.817 43.905 42.059 0.048 0.000 1.223 87 L HN 0.151 nan 8.230 nan 0.000 0.421 88 S N 1.617 117.328 115.700 0.019 0.000 2.447 88 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 88 S C 0.417 175.019 174.600 0.003 0.000 1.006 88 S CA 0.404 58.609 58.200 0.009 0.000 0.957 88 S CB -0.223 62.983 63.200 0.010 0.000 0.773 88 S HN 0.766 nan 8.310 nan 0.000 0.507 89 Q N -1.056 118.747 119.800 0.004 0.000 2.578 89 Q HA 0.527 4.867 4.340 -0.000 0.000 0.284 89 Q C -3.582 172.415 176.000 -0.004 0.000 0.960 89 Q CA -2.329 53.473 55.803 -0.002 0.000 0.809 89 Q CB 0.218 28.954 28.738 -0.002 0.000 1.462 89 Q HN -0.088 nan 8.270 nan 0.000 0.392 90 P HA -0.037 nan 4.420 nan 0.000 0.263 90 P C -1.225 176.067 177.300 -0.014 0.000 1.175 90 P CA 0.268 63.356 63.100 -0.020 0.000 0.761 90 P CB 0.424 32.108 31.700 -0.026 0.000 0.794 91 K N 3.599 123.988 120.400 -0.019 0.000 2.159 91 K HA 0.515 4.835 4.320 -0.000 0.000 0.266 91 K C -0.813 175.780 176.600 -0.011 0.000 0.975 91 K CA -0.583 55.698 56.287 -0.010 0.000 0.865 91 K CB 0.632 33.128 32.500 -0.007 0.000 1.087 91 K HN 0.393 nan 8.250 nan 0.000 0.446 92 I N 4.340 124.912 120.570 0.003 0.000 2.436 92 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 92 I C -0.968 175.168 176.117 0.031 0.000 1.010 92 I CA -1.165 60.142 61.300 0.012 0.000 1.098 92 I CB 2.069 40.077 38.000 0.013 0.000 1.266 92 I HN 0.284 nan 8.210 nan 0.000 0.434 93 V N 6.564 126.506 119.914 0.047 0.000 2.448 93 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 93 V C -0.008 176.151 176.094 0.109 0.000 1.025 93 V CA -0.920 61.425 62.300 0.075 0.000 0.859 93 V CB 1.793 33.668 31.823 0.087 0.000 0.988 93 V HN 0.633 nan 8.190 nan 0.000 0.431 94 K N 2.931 123.400 120.400 0.115 0.000 2.144 94 K HA 0.269 4.589 4.320 -0.000 0.000 0.270 94 K C -0.667 176.075 176.600 0.235 0.000 1.005 94 K CA -0.529 55.853 56.287 0.158 0.000 0.932 94 K CB 1.405 33.969 32.500 0.107 0.000 1.021 94 K HN 0.676 nan 8.250 nan 0.000 0.462 95 W N 3.426 124.789 121.300 0.105 0.000 2.266 95 W HA 0.086 4.746 4.660 -0.000 0.000 0.317 95 W C -0.650 175.945 176.519 0.125 0.000 1.310 95 W CA -0.112 57.304 57.345 0.119 0.000 1.207 95 W CB 0.437 29.974 29.460 0.128 0.000 1.199 95 W HN 0.469 nan 8.180 nan 0.000 0.544 96 D N 4.957 125.130 120.400 -0.378 0.000 2.542 96 D HA 0.250 4.890 4.640 -0.000 0.000 0.252 96 D C 1.009 176.983 176.300 -0.544 0.000 1.222 96 D CA -0.505 53.211 54.000 -0.473 0.000 0.895 96 D CB 1.188 41.896 40.800 -0.153 0.000 1.207 96 D HN 0.556 nan 8.370 nan 0.000 0.558 97 R N 2.006 122.058 120.500 -0.747 0.000 2.204 97 R HA -0.144 4.196 4.340 -0.000 0.000 0.253 97 R C 0.087 176.342 176.300 -0.073 0.000 1.172 97 R CA 1.215 57.112 56.100 -0.339 0.000 0.994 97 R CB -0.057 30.075 30.300 -0.281 0.000 0.874 97 R HN 0.439 nan 8.270 nan 0.000 0.462 98 D N -0.444 119.900 120.400 -0.093 0.000 2.349 98 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 98 D C 0.663 176.968 176.300 0.009 0.000 1.029 98 D CA 0.779 54.764 54.000 -0.026 0.000 0.879 98 D CB 0.256 41.033 40.800 -0.038 0.000 0.906 98 D HN 0.207 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.622 119.600 0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.343 55.300 0.071 0.000 0.988 99 M CB 0.000 32.636 32.600 0.061 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411