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 2x4u_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 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 I N 3.560 124.132 120.570 0.003 0.000 2.683 1 I HA 0.004 4.144 4.170 -0.050 0.000 0.286 1 I C -0.366 175.802 176.117 0.084 0.000 1.175 1 I CA 0.860 62.160 61.300 0.001 0.000 1.429 1 I CB 0.564 38.502 38.000 -0.104 0.000 1.371 1 I HN 0.624 nan 8.210 nan 0.000 0.569 2 Q N 6.912 126.776 119.800 0.106 0.000 2.285 2 Q HA 0.518 4.828 4.340 -0.050 0.000 0.269 2 Q C -1.204 174.911 176.000 0.192 0.000 1.030 2 Q CA -0.831 55.087 55.803 0.191 0.000 0.788 2 Q CB 2.860 31.690 28.738 0.153 0.000 1.266 2 Q HN 0.551 nan 8.270 nan 0.000 0.438 3 R N 1.022 121.688 120.500 0.275 0.000 2.561 3 R HA 0.484 4.794 4.340 -0.050 0.000 0.297 3 R C -0.823 175.604 176.300 0.211 0.000 0.969 3 R CA -0.687 55.539 56.100 0.210 0.000 0.879 3 R CB 2.038 32.449 30.300 0.185 0.000 1.178 3 R HN 0.445 nan 8.270 nan 0.000 0.445 4 T N 4.800 119.440 114.554 0.143 0.000 2.851 4 T HA 0.181 4.501 4.350 -0.050 0.000 0.298 4 T C -2.091 172.642 174.700 0.055 0.000 0.977 4 T CA -1.207 60.951 62.100 0.096 0.000 1.126 4 T CB 0.739 69.659 68.868 0.087 0.000 0.916 4 T HN 0.323 nan 8.240 nan 0.000 0.529 5 P HA 0.143 nan 4.420 nan 0.000 0.267 5 P C -0.428 176.887 177.300 0.025 0.000 1.205 5 P CA -0.250 62.844 63.100 -0.011 0.000 0.765 5 P CB 0.624 32.178 31.700 -0.243 0.000 0.828 6 K N 3.188 123.628 120.400 0.066 0.000 2.218 6 K HA 0.501 4.791 4.320 -0.050 0.000 0.276 6 K C 0.100 176.725 176.600 0.041 0.000 1.022 6 K CA -0.486 55.835 56.287 0.057 0.000 0.946 6 K CB 0.678 33.223 32.500 0.074 0.000 1.000 6 K HN 0.449 nan 8.250 nan 0.000 0.468 7 I N 2.604 123.211 120.570 0.061 0.000 2.478 7 I HA 0.167 4.307 4.170 -0.050 0.000 0.287 7 I C -0.665 175.542 176.117 0.149 0.000 1.042 7 I CA -0.653 60.694 61.300 0.078 0.000 1.067 7 I CB 1.859 39.884 38.000 0.042 0.000 1.233 7 I HN 0.405 nan 8.210 nan 0.000 0.431 8 Q N 5.555 125.503 119.800 0.247 0.000 2.340 8 Q HA 0.657 4.967 4.340 -0.050 0.000 0.268 8 Q C -1.287 174.987 176.000 0.455 0.000 1.031 8 Q CA -0.906 55.099 55.803 0.337 0.000 0.804 8 Q CB 3.543 32.483 28.738 0.338 0.000 1.286 8 Q HN 0.385 nan 8.270 nan 0.000 0.448 9 V N 3.755 123.923 119.914 0.424 0.000 2.409 9 V HA 0.610 4.700 4.120 -0.050 0.000 0.291 9 V C -1.004 175.403 176.094 0.521 0.000 1.020 9 V CA -0.685 61.820 62.300 0.343 0.000 0.848 9 V CB 0.260 32.239 31.823 0.261 0.000 0.990 9 V HN 0.775 nan 8.190 nan 0.000 0.430 10 Y N 1.758 122.115 120.300 0.094 0.000 2.677 10 Y HA 0.747 5.267 4.550 -0.050 0.000 0.334 10 Y C -0.288 175.582 175.900 -0.049 0.000 1.196 10 Y CA -1.159 57.048 58.100 0.178 0.000 1.059 10 Y CB 1.088 39.658 38.460 0.182 0.000 1.315 10 Y HN 0.516 nan 8.280 nan 0.000 0.455 11 S N 1.059 116.877 115.700 0.195 0.000 2.617 11 S HA 0.400 4.841 4.470 -0.050 0.000 0.283 11 S C 0.788 175.497 174.600 0.182 0.000 1.189 11 S CA -0.534 57.718 58.200 0.087 0.000 1.036 11 S CB 2.127 65.513 63.200 0.310 0.000 1.014 11 S HN 1.013 nan 8.310 nan 0.000 0.522 12 R N 0.983 121.550 120.500 0.112 0.000 2.083 12 R HA -0.082 4.228 4.340 -0.050 0.000 0.237 12 R C 0.223 176.430 176.300 -0.154 0.000 1.137 12 R CA 1.290 57.378 56.100 -0.021 0.000 0.951 12 R CB -0.202 30.064 30.300 -0.056 0.000 0.851 12 R HN 0.809 nan 8.270 nan 0.000 0.434 13 H N -0.394 118.777 119.070 0.168 0.000 2.616 13 H HA 0.320 4.846 4.556 -0.049 0.000 0.353 13 H C -2.327 173.102 175.328 0.169 0.000 1.170 13 H CA -2.667 53.464 56.048 0.138 0.000 1.212 13 H CB 1.226 31.051 29.762 0.105 0.000 1.653 13 H HN 0.046 nan 8.280 nan 0.000 0.537 14 P HA -0.032 nan 4.420 nan 0.000 0.260 14 P C -0.554 176.877 177.300 0.219 0.000 1.172 14 P CA 0.153 63.382 63.100 0.215 0.000 0.760 14 P CB 0.194 31.983 31.700 0.148 0.000 0.773 15 A N 4.119 127.099 122.820 0.267 0.000 2.492 15 A HA 0.192 4.482 4.320 -0.050 0.000 0.254 15 A C 0.151 177.820 177.584 0.141 0.000 1.091 15 A CA 0.153 52.352 52.037 0.271 0.000 0.768 15 A CB -0.208 19.075 19.000 0.472 0.000 1.028 15 A HN 0.552 nan 8.150 nan 0.000 0.498 16 E N 2.522 122.770 120.200 0.081 0.000 2.263 16 E HA 0.178 4.498 4.350 -0.050 0.000 0.268 16 E C -1.129 175.476 176.600 0.007 0.000 0.884 16 E CA -1.072 55.351 56.400 0.038 0.000 0.766 16 E CB 1.350 31.062 29.700 0.019 0.000 1.196 16 E HN 0.688 nan 8.360 nan 0.000 0.416 17 N N 1.334 120.045 118.700 0.018 0.000 2.411 17 N HA 0.060 4.770 4.740 -0.050 0.000 0.261 17 N C 1.026 176.526 175.510 -0.016 0.000 1.248 17 N CA 1.407 54.463 53.050 0.010 0.000 0.885 17 N CB 1.088 39.590 38.487 0.026 0.000 1.062 17 N HN 0.950 nan 8.380 nan 0.000 0.471 18 G N 1.538 110.316 108.800 -0.037 0.000 2.199 18 G HA2 -0.279 3.651 3.960 -0.050 0.000 0.254 18 G HA3 -0.279 3.651 3.960 -0.050 0.000 0.254 18 G C -0.165 174.693 174.900 -0.071 0.000 0.982 18 G CA 0.010 45.082 45.100 -0.045 0.000 0.632 18 G HN 0.553 nan 8.290 nan 0.000 0.529 19 K N 1.606 121.950 120.400 -0.093 0.000 2.235 19 K HA 0.547 4.837 4.320 -0.050 0.000 0.266 19 K C 0.691 177.189 176.600 -0.171 0.000 0.980 19 K CA 0.088 56.312 56.287 -0.105 0.000 0.849 19 K CB 1.774 34.228 32.500 -0.077 0.000 1.098 19 K HN 0.444 nan 8.250 nan 0.000 0.445 20 S N 2.713 118.318 115.700 -0.158 0.000 2.566 20 S HA 0.097 4.538 4.470 -0.050 0.000 0.280 20 S C 0.172 174.664 174.600 -0.179 0.000 1.343 20 S CA -0.272 57.809 58.200 -0.198 0.000 1.036 20 S CB 0.561 63.676 63.200 -0.142 0.000 0.866 20 S HN 0.761 nan 8.310 nan 0.000 0.526 21 N N -0.306 118.273 118.700 -0.202 0.000 3.387 21 N HA 0.480 5.191 4.740 -0.050 0.000 0.294 21 N C -2.229 173.341 175.510 0.100 0.000 1.519 21 N CA -0.746 52.319 53.050 0.025 0.000 0.875 21 N CB 0.766 39.220 38.487 -0.056 0.000 1.657 21 N HN 0.613 nan 8.380 nan 0.000 0.527 22 F N 0.837 120.968 119.950 0.301 0.000 2.540 22 F HA 0.517 5.014 4.527 -0.049 0.000 0.317 22 F C -0.130 175.674 175.800 0.007 0.000 1.104 22 F CA -0.806 57.321 58.000 0.211 0.000 0.913 22 F CB 1.688 40.737 39.000 0.082 0.000 1.170 22 F HN 0.249 nan 8.300 nan 0.000 0.450 23 L N 4.965 125.991 121.223 -0.329 0.000 2.264 23 L HA 0.512 4.822 4.340 -0.050 0.000 0.289 23 L C -0.906 175.693 176.870 -0.450 0.000 1.044 23 L CA -0.153 54.148 54.840 -0.898 0.000 0.807 23 L CB 0.269 41.255 42.059 -1.788 0.000 1.192 23 L HN 0.443 nan 8.230 nan 0.000 0.425 24 N N 3.676 122.051 118.700 -0.543 0.000 2.361 24 N HA 0.420 5.130 4.740 -0.050 0.000 0.302 24 N C -1.392 173.888 175.510 -0.383 0.000 1.074 24 N CA -0.337 52.425 53.050 -0.480 0.000 0.850 24 N CB 1.830 39.721 38.487 -0.995 0.000 1.228 24 N HN 0.653 nan 8.380 nan 0.000 0.491 25 c N 3.735 122.294 118.600 -0.067 0.000 2.356 25 c HA 0.428 4.968 4.570 -0.050 0.000 0.324 25 c C -1.059 173.201 174.090 0.285 0.000 1.167 25 c CA -0.782 55.596 56.329 0.081 0.000 1.420 25 c CB -1.366 41.168 42.510 0.040 0.000 2.036 25 c HN 0.671 nan 8.230 nan 0.000 0.435 26 Y N 6.639 127.091 120.300 0.253 0.000 2.353 26 Y HA 0.573 5.094 4.550 -0.049 0.000 0.340 26 Y C -0.099 175.962 175.900 0.270 0.000 0.972 26 Y CA -0.588 57.703 58.100 0.319 0.000 1.157 26 Y CB 1.284 39.998 38.460 0.425 0.000 1.157 26 Y HN 0.672 nan 8.280 nan 0.000 0.495 27 V N 3.990 123.827 119.914 -0.128 0.000 2.384 27 V HA 0.894 4.985 4.120 -0.050 0.000 0.287 27 V C -0.516 175.550 176.094 -0.046 0.000 1.020 27 V CA -0.202 62.035 62.300 -0.105 0.000 0.850 27 V CB 0.674 32.427 31.823 -0.118 0.000 0.987 27 V HN 0.830 nan 8.190 nan 0.000 0.436 28 S N 2.373 118.066 115.700 -0.010 0.000 2.661 28 S HA 0.882 5.322 4.470 -0.050 0.000 0.285 28 S C 0.703 175.438 174.600 0.225 0.000 1.138 28 S CA -0.075 58.178 58.200 0.090 0.000 0.855 28 S CB 1.368 64.481 63.200 -0.145 0.000 1.136 28 S HN 2.634 nan 8.310 nan 0.000 0.484 29 G N 0.356 109.239 108.800 0.139 0.000 2.160 29 G HA2 -0.191 3.739 3.960 -0.050 0.000 0.251 29 G HA3 -0.191 3.739 3.960 -0.050 0.000 0.251 29 G C -0.244 174.751 174.900 0.159 0.000 1.008 29 G CA 0.623 45.793 45.100 0.116 0.000 0.724 29 G HN 1.566 nan 8.290 nan 0.000 0.514 30 F N -0.997 119.005 119.950 0.086 0.000 2.450 30 F HA 0.924 5.424 4.527 -0.046 0.000 0.328 30 F C 0.122 176.097 175.800 0.291 0.000 1.068 30 F CA -1.947 56.067 58.000 0.022 0.000 1.007 30 F CB 1.441 40.245 39.000 -0.327 0.000 1.251 30 F HN 0.201 nan 8.300 nan 0.000 0.492 31 H N 0.887 120.207 119.070 0.417 0.000 3.153 31 H HA 0.265 4.804 4.556 -0.028 0.000 0.323 31 H C -3.026 172.596 175.328 0.490 0.000 1.096 31 H CA -1.227 55.092 56.048 0.451 0.000 1.385 31 H CB 2.908 32.806 29.762 0.227 0.000 2.027 31 H HN 0.471 nan 8.280 nan 0.000 0.499 32 P HA 0.036 nan 4.420 nan 0.000 0.293 32 P C 0.730 178.152 177.300 0.204 0.000 1.298 32 P CA -0.022 63.174 63.100 0.161 0.000 0.757 32 P CB 0.756 32.521 31.700 0.108 0.000 1.262 33 S N -2.761 112.847 115.700 -0.154 0.000 2.470 33 S HA -0.039 4.402 4.470 -0.050 0.000 0.225 33 S C 0.711 175.315 174.600 0.006 0.000 1.006 33 S CA 0.263 58.246 58.200 -0.362 0.000 0.934 33 S CB -0.952 61.610 63.200 -1.064 0.000 0.778 33 S HN 0.409 nan 8.310 nan 0.000 0.517 34 D N 1.456 121.857 120.400 0.001 0.000 2.412 34 D HA 0.360 4.970 4.640 -0.050 0.000 0.257 34 D C -0.640 175.685 176.300 0.042 0.000 1.217 34 D CA 0.246 54.239 54.000 -0.011 0.000 0.897 34 D CB 0.057 40.825 40.800 -0.054 0.000 1.132 34 D HN 0.473 nan 8.370 nan 0.000 0.493 35 I N 2.235 122.796 120.570 -0.015 0.000 2.752 35 I HA 0.262 4.403 4.170 -0.050 0.000 0.295 35 I C -1.139 174.894 176.117 -0.140 0.000 1.219 35 I CA -0.694 60.553 61.300 -0.088 0.000 1.030 35 I CB 1.788 39.593 38.000 -0.326 0.000 1.259 35 I HN 0.229 nan 8.210 nan 0.000 0.423 36 E N 5.718 125.818 120.200 -0.165 0.000 2.151 36 E HA 0.591 4.911 4.350 -0.050 0.000 0.275 36 E C -1.510 174.909 176.600 -0.301 0.000 0.936 36 E CA -0.682 55.603 56.400 -0.192 0.000 0.777 36 E CB 2.448 32.069 29.700 -0.132 0.000 1.108 36 E HN 0.290 nan 8.360 nan 0.000 0.401 37 V N 3.766 123.404 119.914 -0.460 0.000 2.577 37 V HA 0.348 4.438 4.120 -0.050 0.000 0.303 37 V C -0.723 175.062 176.094 -0.515 0.000 1.042 37 V CA -0.884 61.028 62.300 -0.647 0.000 0.872 37 V CB 1.983 33.015 31.823 -1.319 0.000 0.998 37 V HN 0.669 nan 8.190 nan 0.000 0.423 38 D N 4.070 124.289 120.400 -0.302 0.000 2.738 38 D HA 0.572 5.182 4.640 -0.050 0.000 0.237 38 D C -0.890 175.340 176.300 -0.117 0.000 1.123 38 D CA -0.365 53.532 54.000 -0.171 0.000 0.856 38 D CB 3.092 43.826 40.800 -0.110 0.000 1.552 38 D HN 0.306 nan 8.370 nan 0.000 0.480 39 L N 1.796 122.978 121.223 -0.069 0.000 2.325 39 L HA 0.523 4.833 4.340 -0.050 0.000 0.279 39 L C -0.303 176.565 176.870 -0.004 0.000 1.054 39 L CA -0.698 54.120 54.840 -0.037 0.000 0.804 39 L CB 1.071 43.102 42.059 -0.046 0.000 1.200 39 L HN 0.130 nan 8.230 nan 0.000 0.436 40 L N 3.402 124.640 121.223 0.025 0.000 2.362 40 L HA 0.556 4.866 4.340 -0.050 0.000 0.271 40 L C -0.418 176.462 176.870 0.018 0.000 1.002 40 L CA -0.583 54.267 54.840 0.016 0.000 0.818 40 L CB 2.103 44.162 42.059 0.001 0.000 1.298 40 L HN 0.496 nan 8.230 nan 0.000 0.420 41 K N 2.716 123.075 120.400 -0.068 0.000 2.450 41 K HA 0.356 4.646 4.320 -0.050 0.000 0.257 41 K C -0.368 176.100 176.600 -0.221 0.000 0.953 41 K CA -0.456 55.648 56.287 -0.305 0.000 0.844 41 K CB 0.755 33.108 32.500 -0.244 0.000 1.103 41 K HN 0.695 nan 8.250 nan 0.000 0.429 42 N N 3.300 121.854 118.700 -0.243 0.000 2.725 42 N HA -0.249 4.461 4.740 -0.050 0.000 0.251 42 N C 0.398 175.864 175.510 -0.073 0.000 1.031 42 N CA 0.625 53.596 53.050 -0.130 0.000 0.720 42 N CB -0.861 37.556 38.487 -0.117 0.000 0.930 42 N HN 1.079 nan 8.380 nan 0.000 0.543 43 G N -0.978 107.788 108.800 -0.057 0.000 2.184 43 G HA2 -0.335 3.595 3.960 -0.050 0.000 0.264 43 G HA3 -0.335 3.595 3.960 -0.050 0.000 0.264 43 G C -0.235 174.647 174.900 -0.030 0.000 0.975 43 G CA 0.801 45.881 45.100 -0.033 0.000 0.642 43 G HN 0.586 nan 8.290 nan 0.000 0.536 44 E N -0.350 119.827 120.200 -0.038 0.000 2.238 44 E HA 0.482 4.802 4.350 -0.050 0.000 0.267 44 E C 0.227 176.814 176.600 -0.020 0.000 0.887 44 E CA -1.044 55.340 56.400 -0.026 0.000 0.769 44 E CB 1.650 31.335 29.700 -0.025 0.000 1.187 44 E HN 0.301 nan 8.360 nan 0.000 0.416 45 R N 3.150 123.641 120.500 -0.015 0.000 2.489 45 R HA 0.118 4.428 4.340 -0.050 0.000 0.287 45 R C -0.417 175.883 176.300 -0.001 0.000 1.053 45 R CA -0.080 56.013 56.100 -0.011 0.000 1.036 45 R CB 0.261 30.552 30.300 -0.015 0.000 0.966 45 R HN 0.506 nan 8.270 nan 0.000 0.432 46 I N 4.719 125.293 120.570 0.008 0.000 2.441 46 I HA -0.012 4.128 4.170 -0.050 0.000 0.287 46 I C 1.062 177.185 176.117 0.010 0.000 1.049 46 I CA 0.139 61.450 61.300 0.019 0.000 1.381 46 I CB 1.500 39.520 38.000 0.033 0.000 1.409 46 I HN 0.762 nan 8.210 nan 0.000 0.523 47 E N 4.293 124.499 120.200 0.011 0.000 2.086 47 E HA -0.023 4.297 4.350 -0.050 0.000 0.190 47 E C 0.155 176.759 176.600 0.006 0.000 0.975 47 E CA 0.777 57.182 56.400 0.008 0.000 0.813 47 E CB 0.194 29.898 29.700 0.008 0.000 0.768 47 E HN 0.461 nan 8.360 nan 0.000 0.457 48 K N 1.736 122.138 120.400 0.003 0.000 2.222 48 K HA 0.246 4.536 4.320 -0.050 0.000 0.243 48 K C -1.210 175.376 176.600 -0.024 0.000 1.160 48 K CA -0.166 56.117 56.287 -0.006 0.000 1.090 48 K CB 1.087 33.586 32.500 -0.002 0.000 1.694 48 K HN -0.121 nan 8.250 nan 0.000 0.361 49 V N 2.284 122.183 119.914 -0.025 0.000 2.448 49 V HA 0.224 4.314 4.120 -0.050 0.000 0.295 49 V C 0.015 176.047 176.094 -0.104 0.000 1.025 49 V CA -0.830 61.440 62.300 -0.049 0.000 0.859 49 V CB 1.698 33.540 31.823 0.031 0.000 0.988 49 V HN 0.557 nan 8.190 nan 0.000 0.431 50 E N 2.728 122.708 120.200 -0.367 0.000 2.243 50 E HA 0.722 5.043 4.350 -0.050 0.000 0.260 50 E C -1.200 175.045 176.600 -0.591 0.000 0.985 50 E CA -0.774 55.311 56.400 -0.525 0.000 0.858 50 E CB 2.034 31.287 29.700 -0.746 0.000 1.210 50 E HN 0.968 nan 8.360 nan 0.000 0.411 51 H N -2.602 116.172 119.070 -0.494 0.000 3.016 51 H HA 0.429 4.955 4.556 -0.050 0.000 0.362 51 H C -0.791 174.470 175.328 -0.112 0.000 1.233 51 H CA -1.076 54.684 56.048 -0.481 0.000 1.124 51 H CB 0.877 29.926 29.762 -1.189 0.000 1.850 51 H HN 0.434 nan 8.280 nan 0.000 0.549 52 S N 0.677 116.434 115.700 0.093 0.000 2.617 52 S HA 0.109 4.549 4.470 -0.050 0.000 0.259 52 S C -0.276 174.370 174.600 0.077 0.000 1.301 52 S CA -0.732 57.525 58.200 0.096 0.000 0.984 52 S CB 0.423 63.721 63.200 0.162 0.000 0.954 52 S HN 0.683 nan 8.310 nan 0.000 0.572 53 D N 0.873 121.299 120.400 0.044 0.000 2.350 53 D HA 0.193 4.803 4.640 -0.050 0.000 0.249 53 D C 0.047 176.371 176.300 0.039 0.000 1.119 53 D CA -0.367 53.657 54.000 0.041 0.000 0.886 53 D CB 0.682 41.488 40.800 0.011 0.000 1.195 53 D HN 0.467 nan 8.370 nan 0.000 0.437 54 L N 2.280 123.535 121.223 0.053 0.000 2.628 54 L HA -0.011 4.299 4.340 -0.050 0.000 0.274 54 L C 0.240 177.097 176.870 -0.022 0.000 1.209 54 L CA 1.042 55.898 54.840 0.027 0.000 0.930 54 L CB 0.041 42.111 42.059 0.018 0.000 1.183 54 L HN 0.258 nan 8.230 nan 0.000 0.492 55 S N 3.843 119.404 115.700 -0.232 0.000 2.740 55 S HA 0.902 5.343 4.470 -0.050 0.000 0.300 55 S C -1.056 173.260 174.600 -0.472 0.000 1.147 55 S CA -0.482 57.450 58.200 -0.446 0.000 0.871 55 S CB 0.960 63.776 63.200 -0.641 0.000 1.173 55 S HN 0.512 nan 8.310 nan 0.000 0.510 56 F N -0.771 118.982 119.950 -0.329 0.000 2.662 56 F HA 0.835 5.341 4.527 -0.035 0.000 0.312 56 F C -0.258 175.607 175.800 0.108 0.000 1.113 56 F CA -0.903 56.995 58.000 -0.170 0.000 0.951 56 F CB 0.866 39.657 39.000 -0.348 0.000 1.344 56 F HN 0.394 nan 8.300 nan 0.000 0.462 57 S N 0.263 116.164 115.700 0.335 0.000 2.719 57 S HA 0.317 4.757 4.470 -0.050 0.000 0.285 57 S C 0.921 175.518 174.600 -0.004 0.000 1.137 57 S CA -0.696 57.602 58.200 0.163 0.000 1.012 57 S CB 1.426 64.697 63.200 0.118 0.000 1.134 57 S HN 0.811 nan 8.310 nan 0.000 0.544 58 K N 0.961 121.300 120.400 -0.102 0.000 2.209 58 K HA -0.133 4.157 4.320 -0.050 0.000 0.204 58 K C 0.825 177.208 176.600 -0.362 0.000 1.048 58 K CA 1.654 57.793 56.287 -0.247 0.000 0.940 58 K CB -0.192 32.208 32.500 -0.168 0.000 0.729 58 K HN 0.632 nan 8.250 nan 0.000 0.451 59 D N -1.730 118.556 120.400 -0.190 0.000 2.324 59 D HA -0.119 4.491 4.640 -0.050 0.000 0.235 59 D C -0.232 176.059 176.300 -0.015 0.000 1.095 59 D CA 0.049 53.979 54.000 -0.118 0.000 0.871 59 D CB -0.526 40.264 40.800 -0.018 0.000 0.906 59 D HN 0.474 nan 8.370 nan 0.000 0.522 60 W N 0.110 121.372 121.300 -0.063 0.000 1.828 60 W HA -0.293 4.343 4.660 -0.040 0.000 0.253 60 W C 0.426 176.760 176.519 -0.309 0.000 1.019 60 W CA 0.523 57.728 57.345 -0.233 0.000 0.447 60 W CB -2.333 26.926 29.460 -0.335 0.000 2.033 60 W HN 0.198 nan 8.180 nan 0.000 1.268 61 S N 0.765 116.480 115.700 0.025 0.000 2.576 61 S HA 0.520 4.960 4.470 -0.050 0.000 0.276 61 S C -0.159 174.341 174.600 -0.167 0.000 1.339 61 S CA -0.545 57.639 58.200 -0.026 0.000 1.039 61 S CB 0.731 63.958 63.200 0.044 0.000 0.902 61 S HN 0.063 nan 8.310 nan 0.000 0.516 62 F N 1.904 121.674 119.950 -0.299 0.000 2.380 62 F HA 0.530 5.031 4.527 -0.044 0.000 0.325 62 F C 0.277 175.724 175.800 -0.587 0.000 1.136 62 F CA -0.503 57.157 58.000 -0.567 0.000 1.171 62 F CB 0.753 39.146 39.000 -1.012 0.000 1.230 62 F HN 0.750 nan 8.300 nan 0.000 0.554 63 Y N -0.146 120.134 120.300 -0.034 0.000 2.534 63 Y HA 0.830 5.349 4.550 -0.052 0.000 0.345 63 Y C -2.005 174.053 175.900 0.264 0.000 1.031 63 Y CA -1.804 56.352 58.100 0.094 0.000 1.022 63 Y CB 1.134 39.646 38.460 0.086 0.000 1.292 63 Y HN 0.460 nan 8.280 nan 0.000 0.459 64 L N 3.871 125.380 121.223 0.476 0.000 2.445 64 L HA 0.517 4.827 4.340 -0.050 0.000 0.262 64 L C -1.670 175.486 176.870 0.477 0.000 0.974 64 L CA -1.075 54.019 54.840 0.424 0.000 0.822 64 L CB 2.596 44.907 42.059 0.421 0.000 1.339 64 L HN 0.751 nan 8.230 nan 0.000 0.409 65 L N 2.467 123.963 121.223 0.455 0.000 2.305 65 L HA 0.513 4.823 4.340 -0.050 0.000 0.284 65 L C -1.370 175.707 176.870 0.345 0.000 1.013 65 L CA 0.104 55.234 54.840 0.484 0.000 0.819 65 L CB 0.882 43.181 42.059 0.399 0.000 1.227 65 L HN 0.291 nan 8.230 nan 0.000 0.417 66 Y N 5.431 125.898 120.300 0.279 0.000 2.342 66 Y HA 0.601 5.120 4.550 -0.051 0.000 0.334 66 Y C -0.677 175.334 175.900 0.185 0.000 1.067 66 Y CA -0.165 58.046 58.100 0.184 0.000 1.128 66 Y CB 1.502 39.998 38.460 0.060 0.000 1.200 66 Y HN 0.617 nan 8.280 nan 0.000 0.464 67 Y N -0.576 119.801 120.300 0.129 0.000 2.552 67 Y HA 0.722 5.242 4.550 -0.051 0.000 0.337 67 Y C -1.095 174.871 175.900 0.109 0.000 1.094 67 Y CA -1.138 57.002 58.100 0.066 0.000 1.028 67 Y CB 1.820 40.310 38.460 0.049 0.000 1.321 67 Y HN 0.491 nan 8.280 nan 0.000 0.456 68 T N 1.456 116.115 114.554 0.175 0.000 2.933 68 T HA 0.272 4.592 4.350 -0.050 0.000 0.305 68 T C -1.528 173.178 174.700 0.010 0.000 1.092 68 T CA -0.630 61.515 62.100 0.074 0.000 1.008 68 T CB 1.625 70.460 68.868 -0.054 0.000 1.102 68 T HN 0.896 nan 8.240 nan 0.000 0.469 69 E N 3.332 123.417 120.200 -0.191 0.000 2.360 69 E HA 0.555 4.875 4.350 -0.050 0.000 0.269 69 E C -0.735 175.796 176.600 -0.115 0.000 1.022 69 E CA -0.404 55.634 56.400 -0.605 0.000 0.887 69 E CB 0.415 29.745 29.700 -0.618 0.000 0.990 69 E HN 0.525 nan 8.360 nan 0.000 0.426 70 F N 0.014 119.732 119.950 -0.388 0.000 2.713 70 F HA 0.493 4.991 4.527 -0.049 0.000 0.311 70 F C -1.490 174.199 175.800 -0.185 0.000 1.141 70 F CA -1.010 56.848 58.000 -0.237 0.000 0.939 70 F CB 1.714 40.546 39.000 -0.279 0.000 1.325 70 F HN 0.116 nan 8.300 nan 0.000 0.453 71 T N 2.986 117.290 114.554 -0.416 0.000 2.864 71 T HA 0.429 4.749 4.350 -0.050 0.000 0.310 71 T C -2.832 171.635 174.700 -0.388 0.000 1.040 71 T CA -1.264 60.552 62.100 -0.474 0.000 0.977 71 T CB 1.267 70.017 68.868 -0.196 0.000 0.976 71 T HN 0.326 nan 8.240 nan 0.000 0.459 72 P HA 0.323 nan 4.420 nan 0.000 0.271 72 P C -0.047 177.292 177.300 0.065 0.000 1.216 72 P CA -0.281 62.779 63.100 -0.067 0.000 0.776 72 P CB 0.569 32.293 31.700 0.040 0.000 0.881 73 T N -2.427 112.236 114.554 0.182 0.000 2.907 73 T HA 0.283 4.603 4.350 -0.050 0.000 0.290 73 T C 1.004 175.784 174.700 0.133 0.000 1.066 73 T CA -0.697 61.474 62.100 0.117 0.000 1.012 73 T CB 1.517 70.439 68.868 0.091 0.000 1.184 73 T HN 0.403 nan 8.240 nan 0.000 0.522 74 E N 0.309 120.558 120.200 0.081 0.000 2.118 74 E HA -0.155 4.165 4.350 -0.050 0.000 0.195 74 E C 1.441 178.083 176.600 0.069 0.000 0.992 74 E CA 1.232 57.671 56.400 0.065 0.000 0.804 74 E CB 0.014 29.737 29.700 0.038 0.000 0.741 74 E HN 0.647 nan 8.360 nan 0.000 0.458 75 K N 0.143 120.585 120.400 0.070 0.000 2.354 75 K HA 0.073 4.364 4.320 -0.050 0.000 0.194 75 K C -0.229 176.407 176.600 0.060 0.000 1.038 75 K CA -0.149 56.169 56.287 0.053 0.000 1.052 75 K CB 0.566 33.085 32.500 0.033 0.000 0.861 75 K HN 0.019 nan 8.250 nan 0.000 0.535 76 D N 2.692 123.154 120.400 0.103 0.000 2.390 76 D HA 0.048 4.658 4.640 -0.050 0.000 0.249 76 D C -0.281 176.076 176.300 0.095 0.000 1.144 76 D CA 0.516 54.555 54.000 0.065 0.000 0.880 76 D CB 0.923 41.810 40.800 0.145 0.000 1.182 76 D HN 0.087 nan 8.370 nan 0.000 0.451 77 E N 1.464 121.622 120.200 -0.069 0.000 2.191 77 E HA 0.411 4.731 4.350 -0.050 0.000 0.274 77 E C -0.820 175.700 176.600 -0.133 0.000 0.948 77 E CA -0.683 55.734 56.400 0.028 0.000 0.802 77 E CB 1.570 31.282 29.700 0.020 0.000 1.137 77 E HN 0.352 nan 8.360 nan 0.000 0.397 78 Y N 0.160 120.623 120.300 0.272 0.000 2.545 78 Y HA 0.706 5.226 4.550 -0.050 0.000 0.348 78 Y C -0.112 175.894 175.900 0.177 0.000 1.002 78 Y CA -0.799 57.419 58.100 0.197 0.000 1.039 78 Y CB 2.404 40.962 38.460 0.163 0.000 1.271 78 Y HN 0.622 nan 8.280 nan 0.000 0.467 79 A N 0.432 123.394 122.820 0.236 0.000 2.612 79 A HA 0.656 4.946 4.320 -0.050 0.000 0.293 79 A C -1.950 175.679 177.584 0.075 0.000 1.075 79 A CA -0.736 51.392 52.037 0.151 0.000 0.680 79 A CB 1.120 20.179 19.000 0.099 0.000 1.279 79 A HN 0.840 nan 8.150 nan 0.000 0.411 80 c N 1.187 119.817 118.600 0.050 0.000 2.379 80 c HA 0.826 5.366 4.570 -0.050 0.000 0.323 80 c C 0.063 174.137 174.090 -0.026 0.000 1.262 80 c CA -0.524 55.801 56.329 -0.007 0.000 1.581 80 c CB 0.531 43.037 42.510 -0.006 0.000 2.221 80 c HN 0.914 nan 8.230 nan 0.000 0.497 81 R N 4.851 125.312 120.500 -0.066 0.000 2.338 81 R HA 0.750 5.061 4.340 -0.050 0.000 0.317 81 R C -1.784 174.441 176.300 -0.124 0.000 0.968 81 R CA -0.281 55.774 56.100 -0.074 0.000 0.849 81 R CB 1.219 31.479 30.300 -0.066 0.000 1.128 81 R HN 0.639 nan 8.270 nan 0.000 0.448 82 V N 4.309 124.158 119.914 -0.108 0.000 2.531 82 V HA 0.327 4.417 4.120 -0.050 0.000 0.301 82 V C -0.722 175.312 176.094 -0.100 0.000 1.034 82 V CA -0.980 61.233 62.300 -0.145 0.000 0.865 82 V CB 1.769 33.500 31.823 -0.152 0.000 0.995 82 V HN 0.752 nan 8.190 nan 0.000 0.424 83 N N 2.751 121.387 118.700 -0.106 0.000 2.342 83 N HA 0.507 5.217 4.740 -0.050 0.000 0.293 83 N C -1.207 174.296 175.510 -0.012 0.000 1.026 83 N CA -0.374 52.643 53.050 -0.055 0.000 0.857 83 N CB 1.274 39.724 38.487 -0.063 0.000 1.256 83 N HN 0.897 nan 8.380 nan 0.000 0.484 84 H N 2.331 121.341 119.070 -0.099 0.000 3.046 84 H HA 0.174 4.698 4.556 -0.053 0.000 0.361 84 H C 0.137 175.448 175.328 -0.028 0.000 1.235 84 H CA -0.533 55.466 56.048 -0.081 0.000 1.146 84 H CB 1.822 31.522 29.762 -0.104 0.000 1.859 84 H HN 0.283 nan 8.280 nan 0.000 0.548 85 V N 3.239 122.838 119.914 -0.525 0.000 2.453 85 V HA -0.247 3.844 4.120 -0.050 0.000 0.252 85 V C 2.134 178.188 176.094 -0.068 0.000 1.068 85 V CA 3.155 65.295 62.300 -0.267 0.000 1.070 85 V CB -0.614 31.033 31.823 -0.292 0.000 0.664 85 V HN 0.916 nan 8.190 nan 0.000 0.461 86 T N -2.088 112.520 114.554 0.090 0.000 3.118 86 T HA 0.125 4.445 4.350 -0.050 0.000 0.260 86 T C 0.575 175.343 174.700 0.115 0.000 1.139 86 T CA 0.236 62.436 62.100 0.167 0.000 1.085 86 T CB -0.466 68.575 68.868 0.289 0.000 0.934 86 T HN 0.387 nan 8.240 nan 0.000 0.518 87 L N 2.605 123.884 121.223 0.094 0.000 2.272 87 L HA 0.376 4.686 4.340 -0.050 0.000 0.289 87 L C 1.674 178.559 176.870 0.025 0.000 1.032 87 L CA -0.693 54.180 54.840 0.055 0.000 0.810 87 L CB 1.512 43.600 42.059 0.049 0.000 1.205 87 L HN 0.198 nan 8.230 nan 0.000 0.422 88 S N 1.885 117.597 115.700 0.021 0.000 2.382 88 S HA -0.071 4.369 4.470 -0.050 0.000 0.228 88 S C 0.632 175.234 174.600 0.003 0.000 1.027 88 S CA 0.546 58.752 58.200 0.010 0.000 0.991 88 S CB -0.043 63.164 63.200 0.011 0.000 0.823 88 S HN 0.690 nan 8.310 nan 0.000 0.469 89 Q N 0.854 120.657 119.800 0.004 0.000 2.423 89 Q HA 0.549 4.859 4.340 -0.050 0.000 0.278 89 Q C -3.276 172.722 176.000 -0.004 0.000 1.097 89 Q CA -2.597 53.205 55.803 -0.002 0.000 0.809 89 Q CB 0.676 29.414 28.738 -0.001 0.000 1.391 89 Q HN 0.069 nan 8.270 nan 0.000 0.428 90 P HA 0.040 nan 4.420 nan 0.000 0.266 90 P C -0.685 176.606 177.300 -0.015 0.000 1.195 90 P CA 0.163 63.251 63.100 -0.020 0.000 0.768 90 P CB 0.522 32.205 31.700 -0.029 0.000 0.838 91 K N 3.452 123.840 120.400 -0.019 0.000 2.265 91 K HA 0.435 4.725 4.320 -0.050 0.000 0.267 91 K C -0.751 175.841 176.600 -0.013 0.000 0.994 91 K CA -0.462 55.819 56.287 -0.010 0.000 0.860 91 K CB 0.360 32.857 32.500 -0.005 0.000 1.099 91 K HN 0.395 nan 8.250 nan 0.000 0.448 92 I N 5.116 125.685 120.570 -0.000 0.000 2.330 92 I HA 0.207 4.347 4.170 -0.050 0.000 0.289 92 I C -0.728 175.406 176.117 0.028 0.000 1.001 92 I CA -1.093 60.212 61.300 0.008 0.000 1.193 92 I CB 1.722 39.727 38.000 0.008 0.000 1.345 92 I HN 0.258 nan 8.210 nan 0.000 0.461 93 V N 7.082 127.021 119.914 0.042 0.000 2.347 93 V HA 0.288 4.378 4.120 -0.050 0.000 0.280 93 V C 0.227 176.386 176.094 0.110 0.000 1.021 93 V CA -0.955 61.389 62.300 0.072 0.000 0.847 93 V CB 1.287 33.158 31.823 0.080 0.000 0.990 93 V HN 0.640 nan 8.190 nan 0.000 0.444 94 K N 3.245 123.716 120.400 0.118 0.000 2.237 94 K HA 0.174 4.464 4.320 -0.050 0.000 0.270 94 K C -0.515 176.234 176.600 0.249 0.000 1.015 94 K CA -0.453 55.932 56.287 0.163 0.000 0.949 94 K CB 1.096 33.665 32.500 0.115 0.000 0.976 94 K HN 0.678 nan 8.250 nan 0.000 0.472 95 W N 3.987 125.350 121.300 0.105 0.000 2.356 95 W HA 0.042 4.672 4.660 -0.050 0.000 0.311 95 W C -0.519 176.071 176.519 0.119 0.000 1.328 95 W CA -0.373 57.043 57.345 0.117 0.000 1.251 95 W CB 0.316 29.855 29.460 0.133 0.000 1.280 95 W HN 0.440 nan 8.180 nan 0.000 0.524 96 D N 5.821 126.128 120.400 -0.154 0.000 2.443 96 D HA 0.115 4.725 4.640 -0.050 0.000 0.221 96 D C 1.318 177.253 176.300 -0.608 0.000 1.097 96 D CA -0.394 53.411 54.000 -0.325 0.000 0.865 96 D CB 0.735 41.476 40.800 -0.099 0.000 1.034 96 D HN 0.641 nan 8.370 nan 0.000 0.511 97 R N 2.088 121.986 120.500 -1.003 0.000 2.275 97 R HA 0.065 4.375 4.340 -0.050 0.000 0.199 97 R C 0.106 176.223 176.300 -0.305 0.000 0.989 97 R CA 0.350 55.899 56.100 -0.918 0.000 1.016 97 R CB 0.249 29.791 30.300 -1.263 0.000 0.918 97 R HN 0.047 nan 8.270 nan 0.000 0.473 98 D N 0.954 121.211 120.400 -0.237 0.000 2.622 98 D HA 0.277 4.887 4.640 -0.050 0.000 0.262 98 D C -0.679 175.582 176.300 -0.065 0.000 1.189 98 D CA -0.137 53.798 54.000 -0.110 0.000 0.985 98 D CB 0.287 41.029 40.800 -0.097 0.000 0.994 98 D HN 0.219 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.581 119.600 -0.032 0.000 2.572 99 M HA 0.000 4.450 4.480 -0.050 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 99 M CB 0.000 32.608 32.600 0.013 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411