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 3gxw_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHXHRVINHP YYFPFNGKQA EDYLRSKERG DFVIRQSSRG DDHLAITWKL DATA SEQUENCE DKDLFQHVDI QEXEKENPLA XGKVLVVEGQ RYHDLDQIIV EYLQNKIRLL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.710 174.600 0.184 0.000 1.055 2 S CA 0.000 58.255 58.200 0.091 0.000 1.107 2 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 6 R N 2.281 122.841 120.500 0.100 0.000 3.385 6 R HA 0.106 4.445 4.340 -0.002 0.000 0.236 6 R C 1.333 177.615 176.300 -0.029 0.000 1.663 6 R CA 0.100 56.209 56.100 0.015 0.000 1.444 6 R CB 0.114 30.435 30.300 0.034 0.000 1.218 6 R HN 0.034 nan 8.270 nan 0.000 0.575 7 V N 0.552 120.403 119.914 -0.106 0.000 2.951 7 V HA -0.110 4.009 4.120 -0.002 0.000 0.255 7 V C 1.713 177.585 176.094 -0.370 0.000 1.088 7 V CA 0.966 63.183 62.300 -0.138 0.000 1.109 7 V CB -0.047 31.673 31.823 -0.172 0.000 0.724 7 V HN 0.352 nan 8.190 nan 0.000 0.471 8 I N 1.331 121.581 120.570 -0.533 0.000 2.657 8 I HA -0.118 4.051 4.170 -0.002 0.000 0.261 8 I C 1.576 177.558 176.117 -0.225 0.000 1.212 8 I CA 1.236 62.131 61.300 -0.675 0.000 1.453 8 I CB -1.310 36.466 38.000 -0.373 0.000 1.092 8 I HN 0.463 nan 8.210 nan 0.000 0.452 9 N N -0.742 117.890 118.700 -0.115 0.000 2.205 9 N HA -0.019 4.720 4.740 -0.002 0.000 0.201 9 N C 0.638 176.142 175.510 -0.010 0.000 1.128 9 N CA 0.036 53.058 53.050 -0.047 0.000 0.867 9 N CB 0.342 38.802 38.487 -0.046 0.000 0.996 9 N HN 0.357 nan 8.380 nan 0.000 0.503 10 H N 2.079 121.126 119.070 -0.038 0.000 2.683 10 H HA 0.118 4.672 4.556 -0.002 0.000 0.339 10 H C -1.497 173.827 175.328 -0.008 0.000 1.081 10 H CA -1.002 55.057 56.048 0.019 0.000 1.432 10 H CB 1.824 31.630 29.762 0.074 0.000 1.462 10 H HN -0.104 nan 8.280 nan 0.000 0.557 11 P HA -0.132 nan 4.420 nan 0.000 0.219 11 P C 0.344 177.547 177.300 -0.161 0.000 1.146 11 P CA 1.340 64.349 63.100 -0.150 0.000 0.808 11 P CB -0.014 31.565 31.700 -0.201 0.000 0.779 12 Y N -3.717 116.775 120.300 0.320 0.000 2.457 12 Y HA 0.138 4.687 4.550 -0.001 0.000 0.263 12 Y C 0.762 176.749 175.900 0.145 0.000 1.164 12 Y CA -0.509 57.719 58.100 0.214 0.000 1.274 12 Y CB -0.404 38.185 38.460 0.215 0.000 1.097 12 Y HN -0.084 nan 8.280 nan 0.000 0.523 13 Y N 0.723 121.009 120.300 -0.024 0.000 2.336 13 Y HA 0.416 4.965 4.550 -0.002 0.000 0.335 13 Y C -1.257 174.353 175.900 -0.482 0.000 1.046 13 Y CA -1.239 56.795 58.100 -0.109 0.000 1.198 13 Y CB 0.075 38.488 38.460 -0.077 0.000 1.182 13 Y HN -0.094 nan 8.280 nan 0.000 0.502 14 F N 7.035 126.309 119.950 -1.128 0.000 2.551 14 F HA 0.399 4.925 4.527 -0.002 0.000 0.316 14 F C -1.867 173.125 175.800 -1.345 0.000 1.089 14 F CA -2.285 54.967 58.000 -1.247 0.000 0.915 14 F CB 2.118 40.281 39.000 -1.395 0.000 1.186 14 F HN 0.408 nan 8.300 nan 0.000 0.456 15 P HA 0.069 nan 4.420 nan 0.000 0.254 15 P C -0.781 176.420 177.300 -0.165 0.000 1.631 15 P CA 0.360 63.211 63.100 -0.414 0.000 0.861 15 P CB -0.535 31.041 31.700 -0.206 0.000 1.663 16 F N 1.419 121.295 119.950 -0.123 0.000 2.403 16 F HA 0.304 4.830 4.527 -0.002 0.000 0.326 16 F C 1.317 177.082 175.800 -0.057 0.000 1.081 16 F CA -1.529 56.420 58.000 -0.085 0.000 1.041 16 F CB 0.177 39.108 39.000 -0.116 0.000 1.234 16 F HN -0.040 nan 8.300 nan 0.000 0.503 17 N N -0.370 118.430 118.700 0.168 0.000 2.476 17 N HA 0.364 5.102 4.740 -0.002 0.000 0.287 17 N C 1.040 176.580 175.510 0.050 0.000 1.262 17 N CA -0.223 52.868 53.050 0.069 0.000 0.980 17 N CB -0.195 38.304 38.487 0.020 0.000 1.163 17 N HN 0.591 nan 8.380 nan 0.000 0.592 18 G N -0.539 108.252 108.800 -0.014 0.000 2.440 18 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.218 18 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.218 18 G C 1.235 176.117 174.900 -0.030 0.000 1.154 18 G CA 0.950 46.030 45.100 -0.033 0.000 0.767 18 G HN 0.699 nan 8.290 nan 0.000 0.552 19 K N 0.139 120.485 120.400 -0.090 0.000 2.057 19 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 19 K C 2.624 179.105 176.600 -0.198 0.000 1.049 19 K CA 1.496 57.709 56.287 -0.123 0.000 0.931 19 K CB -0.186 32.253 32.500 -0.102 0.000 0.714 19 K HN 0.400 nan 8.250 nan 0.000 0.440 20 Q N -0.291 119.383 119.800 -0.210 0.000 2.119 20 Q HA -0.104 4.235 4.340 -0.002 0.000 0.201 20 Q C 2.086 177.720 176.000 -0.609 0.000 0.972 20 Q CA 1.304 56.858 55.803 -0.416 0.000 0.847 20 Q CB -0.100 28.400 28.738 -0.397 0.000 0.903 20 Q HN 0.403 nan 8.270 nan 0.000 0.433 21 A N 1.428 124.067 122.820 -0.300 0.000 1.902 21 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 21 A C 1.848 179.262 177.584 -0.285 0.000 1.181 21 A CA 1.434 53.385 52.037 -0.142 0.000 0.623 21 A CB -0.354 18.700 19.000 0.090 0.000 0.818 21 A HN 0.319 nan 8.150 nan 0.000 0.443 22 E N -0.132 119.803 120.200 -0.441 0.000 2.051 22 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 22 E C 1.489 177.618 176.600 -0.784 0.000 0.991 22 E CA 1.228 57.010 56.400 -1.030 0.000 0.799 22 E CB -0.236 28.841 29.700 -1.039 0.000 0.748 22 E HN 0.529 nan 8.360 nan 0.000 0.449 23 D N 0.069 120.191 120.400 -0.463 0.000 2.117 23 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 23 D C 1.732 177.881 176.300 -0.251 0.000 0.987 23 D CA 0.902 54.721 54.000 -0.303 0.000 0.829 23 D CB -0.376 40.271 40.800 -0.254 0.000 0.961 23 D HN 0.203 nan 8.370 nan 0.000 0.460 24 Y N 1.226 121.261 120.300 -0.441 0.000 2.181 24 Y HA -0.113 4.435 4.550 -0.002 0.000 0.288 24 Y C 2.063 177.842 175.900 -0.202 0.000 1.146 24 Y CA 1.301 59.190 58.100 -0.352 0.000 1.164 24 Y CB -0.289 37.889 38.460 -0.470 0.000 0.982 24 Y HN -0.087 nan 8.280 nan 0.000 0.515 25 L N -0.222 120.892 121.223 -0.182 0.000 2.395 25 L HA -0.058 4.281 4.340 -0.002 0.000 0.218 25 L C 2.550 179.447 176.870 0.046 0.000 1.130 25 L CA 0.646 55.438 54.840 -0.080 0.000 0.826 25 L CB -0.468 41.660 42.059 0.114 0.000 0.941 25 L HN 0.130 nan 8.230 nan 0.000 0.451 26 R N 0.634 121.154 120.500 0.033 0.000 2.119 26 R HA -0.220 4.118 4.340 -0.002 0.000 0.246 26 R C 2.288 178.615 176.300 0.045 0.000 1.146 26 R CA 2.046 58.241 56.100 0.159 0.000 0.962 26 R CB -0.102 30.246 30.300 0.079 0.000 0.863 26 R HN 0.447 nan 8.270 nan 0.000 0.442 27 S N -0.468 115.200 115.700 -0.054 0.000 2.575 27 S HA 0.132 4.601 4.470 -0.002 0.000 0.215 27 S C 0.298 174.858 174.600 -0.067 0.000 0.966 27 S CA -0.359 57.803 58.200 -0.064 0.000 0.911 27 S CB 0.247 63.391 63.200 -0.094 0.000 0.780 27 S HN 0.025 nan 8.310 nan 0.000 0.514 28 K N 1.875 122.232 120.400 -0.071 0.000 2.155 28 K HA 0.381 4.700 4.320 -0.002 0.000 0.237 28 K C 0.330 176.940 176.600 0.017 0.000 1.040 28 K CA -0.342 55.918 56.287 -0.045 0.000 0.912 28 K CB 0.204 32.669 32.500 -0.058 0.000 1.137 28 K HN 0.224 nan 8.250 nan 0.000 0.498 29 E N 1.547 121.772 120.200 0.041 0.000 2.373 29 E HA 0.104 4.453 4.350 -0.002 0.000 0.263 29 E C 0.021 176.683 176.600 0.104 0.000 1.073 29 E CA -0.218 56.220 56.400 0.062 0.000 0.894 29 E CB 0.551 30.292 29.700 0.069 0.000 1.008 29 E HN 0.244 nan 8.360 nan 0.000 0.420 30 R N -0.026 120.531 120.500 0.095 0.000 2.585 30 R HA 0.139 4.478 4.340 -0.002 0.000 0.275 30 R C 1.178 177.611 176.300 0.223 0.000 1.018 30 R CA 1.215 57.397 56.100 0.135 0.000 1.072 30 R CB 0.026 30.387 30.300 0.101 0.000 0.953 30 R HN 0.867 nan 8.270 nan 0.000 0.419 31 G N 1.585 110.606 108.800 0.369 0.000 2.258 31 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.233 31 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.233 31 G C 0.093 175.286 174.900 0.487 0.000 1.006 31 G CA 0.127 45.482 45.100 0.426 0.000 0.620 31 G HN 0.642 nan 8.290 nan 0.000 0.511 32 D N 0.861 121.494 120.400 0.389 0.000 2.400 32 D HA 0.528 5.167 4.640 -0.002 0.000 0.238 32 D C 0.484 177.085 176.300 0.501 0.000 1.157 32 D CA 0.873 55.089 54.000 0.359 0.000 0.889 32 D CB 0.172 41.090 40.800 0.197 0.000 1.199 32 D HN 0.676 nan 8.370 nan 0.000 0.436 33 F N -0.420 119.710 119.950 0.301 0.000 2.741 33 F HA 0.595 5.121 4.527 -0.002 0.000 0.313 33 F C -1.320 174.667 175.800 0.310 0.000 1.153 33 F CA -1.166 56.988 58.000 0.257 0.000 0.931 33 F CB 0.858 39.928 39.000 0.117 0.000 1.335 33 F HN 0.148 nan 8.300 nan 0.000 0.460 34 V N -0.390 119.733 119.914 0.348 0.000 3.049 34 V HA 0.762 4.881 4.120 -0.002 0.000 0.309 34 V C -1.099 175.190 176.094 0.325 0.000 1.148 34 V CA -1.135 61.350 62.300 0.310 0.000 0.990 34 V CB 1.773 33.633 31.823 0.061 0.000 1.039 34 V HN 0.929 nan 8.190 nan 0.000 0.430 35 I N 3.340 124.097 120.570 0.312 0.000 2.460 35 I HA 0.807 4.975 4.170 -0.002 0.000 0.298 35 I C 0.219 176.421 176.117 0.141 0.000 0.989 35 I CA -0.651 60.773 61.300 0.207 0.000 1.173 35 I CB 1.782 39.896 38.000 0.189 0.000 1.338 35 I HN 0.966 nan 8.210 nan 0.000 0.456 36 R N 3.181 123.763 120.500 0.137 0.000 2.795 36 R HA 0.517 4.856 4.340 -0.002 0.000 0.268 36 R C -1.291 175.123 176.300 0.189 0.000 1.041 36 R CA -1.107 55.043 56.100 0.084 0.000 0.927 36 R CB 0.969 31.300 30.300 0.053 0.000 1.235 36 R HN 0.299 nan 8.270 nan 0.000 0.463 37 Q N 0.711 120.631 119.800 0.201 0.000 2.443 37 Q HA 0.277 4.616 4.340 -0.002 0.000 0.232 37 Q C -0.532 175.536 176.000 0.114 0.000 1.026 37 Q CA 0.062 55.971 55.803 0.176 0.000 0.924 37 Q CB 1.328 30.165 28.738 0.165 0.000 1.256 37 Q HN 0.619 nan 8.270 nan 0.000 0.519 38 S N -0.793 114.965 115.700 0.096 0.000 2.548 38 S HA 0.235 4.704 4.470 -0.002 0.000 0.276 38 S C 0.354 174.968 174.600 0.024 0.000 1.129 38 S CA -0.294 57.942 58.200 0.059 0.000 0.931 38 S CB 0.910 64.155 63.200 0.074 0.000 1.068 38 S HN 0.546 nan 8.310 nan 0.000 0.480 39 S N 4.025 119.720 115.700 -0.009 0.000 2.595 39 S HA 0.016 4.485 4.470 -0.002 0.000 0.235 39 S C 1.392 175.947 174.600 -0.076 0.000 0.974 39 S CA 0.061 58.246 58.200 -0.026 0.000 0.942 39 S CB -0.348 62.836 63.200 -0.028 0.000 0.766 39 S HN 0.746 nan 8.310 nan 0.000 0.536 40 R N 1.395 121.803 120.500 -0.152 0.000 2.235 40 R HA 0.250 4.589 4.340 -0.002 0.000 0.213 40 R C 1.125 177.226 176.300 -0.331 0.000 1.059 40 R CA 0.635 56.506 56.100 -0.381 0.000 0.997 40 R CB -0.246 29.606 30.300 -0.747 0.000 0.884 40 R HN 0.584 nan 8.270 nan 0.000 0.462 41 G N -0.266 108.506 108.800 -0.047 0.000 2.353 41 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.308 41 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.308 41 G C -0.945 174.058 174.900 0.171 0.000 1.418 41 G CA -0.732 44.447 45.100 0.131 0.000 0.966 41 G HN -0.096 nan 8.290 nan 0.000 0.638 42 D N -0.248 120.225 120.400 0.123 0.000 2.264 42 D HA -0.010 4.629 4.640 -0.002 0.000 0.208 42 D C 1.618 177.949 176.300 0.052 0.000 0.966 42 D CA 1.697 55.746 54.000 0.080 0.000 0.864 42 D CB 0.095 40.933 40.800 0.063 0.000 0.933 42 D HN 0.618 nan 8.370 nan 0.000 0.499 43 D N -1.107 119.334 120.400 0.068 0.000 2.395 43 D HA -0.020 4.619 4.640 -0.002 0.000 0.226 43 D C 0.292 176.501 176.300 -0.152 0.000 1.146 43 D CA -0.112 53.856 54.000 -0.053 0.000 0.830 43 D CB -0.110 40.639 40.800 -0.085 0.000 0.958 43 D HN 0.122 nan 8.370 nan 0.000 0.501 44 H N -0.358 118.715 119.070 0.004 0.000 2.731 44 H HA 0.615 5.170 4.556 -0.002 0.000 0.368 44 H C -0.479 174.860 175.328 0.018 0.000 1.168 44 H CA -0.821 55.236 56.048 0.015 0.000 1.181 44 H CB 2.175 31.952 29.762 0.025 0.000 1.743 44 H HN -0.056 nan 8.280 nan 0.000 0.547 45 L N 0.328 121.647 121.223 0.160 0.000 2.403 45 L HA 0.682 5.021 4.340 -0.002 0.000 0.253 45 L C -0.742 176.199 176.870 0.119 0.000 1.045 45 L CA -1.065 53.844 54.840 0.116 0.000 0.845 45 L CB 2.385 44.482 42.059 0.063 0.000 1.447 45 L HN 0.626 nan 8.230 nan 0.000 0.411 46 A N 1.370 124.257 122.820 0.112 0.000 2.401 46 A HA 0.853 5.172 4.320 -0.002 0.000 0.310 46 A C -1.288 176.354 177.584 0.096 0.000 1.075 46 A CA -0.454 51.650 52.037 0.111 0.000 0.746 46 A CB 1.648 20.725 19.000 0.128 0.000 1.277 46 A HN 0.411 nan 8.150 nan 0.000 0.425 47 I N 1.437 122.046 120.570 0.065 0.000 2.474 47 I HA 0.506 4.674 4.170 -0.002 0.000 0.294 47 I C -0.265 175.913 176.117 0.101 0.000 1.005 47 I CA -0.068 61.237 61.300 0.010 0.000 1.113 47 I CB 1.679 39.499 38.000 -0.300 0.000 1.289 47 I HN 0.604 nan 8.210 nan 0.000 0.436 48 T N 6.475 121.117 114.554 0.146 0.000 2.841 48 T HA 0.563 4.912 4.350 -0.002 0.000 0.285 48 T C -0.802 174.046 174.700 0.247 0.000 0.991 48 T CA -0.503 61.641 62.100 0.074 0.000 0.966 48 T CB 1.265 70.147 68.868 0.024 0.000 0.962 48 T HN 0.595 nan 8.240 nan 0.000 0.438 49 W N 2.000 123.310 121.300 0.016 0.000 2.962 49 W HA 0.643 5.302 4.660 -0.001 0.000 0.341 49 W C -1.261 175.367 176.519 0.181 0.000 1.155 49 W CA -1.441 55.994 57.345 0.149 0.000 1.165 49 W CB 1.254 30.801 29.460 0.145 0.000 1.435 49 W HN 0.501 nan 8.180 nan 0.000 0.546 50 K N 2.197 122.799 120.400 0.336 0.000 2.285 50 K HA 0.210 4.529 4.320 -0.002 0.000 0.286 50 K C 0.366 176.896 176.600 -0.116 0.000 1.072 50 K CA -0.419 55.906 56.287 0.063 0.000 0.913 50 K CB 1.154 33.757 32.500 0.171 0.000 1.067 50 K HN 0.467 nan 8.250 nan 0.000 0.479 51 L N 3.510 124.429 121.223 -0.508 0.000 2.202 51 L HA 0.216 4.555 4.340 -0.002 0.000 0.205 51 L C -0.073 176.665 176.870 -0.220 0.000 1.083 51 L CA 1.586 56.162 54.840 -0.441 0.000 0.790 51 L CB -0.025 41.678 42.059 -0.594 0.000 0.942 51 L HN 0.917 nan 8.230 nan 0.000 0.452 52 D N -2.356 117.854 120.400 -0.316 0.000 2.809 52 D HA 0.127 4.766 4.640 -0.002 0.000 0.336 52 D C -1.350 174.763 176.300 -0.311 0.000 1.367 52 D CA -0.676 53.188 54.000 -0.225 0.000 0.815 52 D CB 0.765 41.459 40.800 -0.177 0.000 1.381 52 D HN -0.100 nan 8.370 nan 0.000 0.471 53 K N 0.781 121.061 120.400 -0.201 0.000 2.453 53 K HA 0.086 4.405 4.320 -0.002 0.000 0.280 53 K C -0.546 175.902 176.600 -0.254 0.000 1.045 53 K CA 0.734 56.913 56.287 -0.179 0.000 1.059 53 K CB -0.009 32.433 32.500 -0.096 0.000 0.901 53 K HN 0.396 nan 8.250 nan 0.000 0.475 54 D N 1.375 121.595 120.400 -0.300 0.000 3.012 54 D HA -0.237 4.402 4.640 -0.002 0.000 0.222 54 D C -0.692 175.302 176.300 -0.510 0.000 1.167 54 D CA 0.802 54.658 54.000 -0.241 0.000 0.854 54 D CB -0.859 39.909 40.800 -0.053 0.000 1.107 54 D HN 0.248 nan 8.370 nan 0.000 0.421 55 L N 0.388 121.018 121.223 -0.988 0.000 2.376 55 L HA 0.577 4.916 4.340 -0.002 0.000 0.275 55 L C -1.225 174.942 176.870 -1.171 0.000 0.987 55 L CA -0.569 53.811 54.840 -0.768 0.000 0.828 55 L CB 1.215 43.007 42.059 -0.446 0.000 1.249 55 L HN -0.109 nan 8.230 nan 0.000 0.409 56 F N 2.506 122.306 119.950 -0.250 0.000 2.588 56 F HA 0.648 5.174 4.527 -0.002 0.000 0.314 56 F C -0.094 175.407 175.800 -0.498 0.000 1.069 56 F CA -0.734 57.029 58.000 -0.396 0.000 0.931 56 F CB 1.905 40.715 39.000 -0.317 0.000 1.260 56 F HN 0.277 nan 8.300 nan 0.000 0.465 57 Q N 1.845 121.297 119.800 -0.579 0.000 2.337 57 Q HA 0.348 4.687 4.340 -0.002 0.000 0.266 57 Q C -1.228 174.520 176.000 -0.419 0.000 1.023 57 Q CA -0.597 54.910 55.803 -0.495 0.000 0.829 57 Q CB 2.423 30.749 28.738 -0.687 0.000 1.306 57 Q HN 0.653 nan 8.270 nan 0.000 0.449 58 H N 1.140 120.226 119.070 0.026 0.000 2.511 58 H HA 0.453 5.008 4.556 -0.002 0.000 0.328 58 H C -0.575 174.820 175.328 0.113 0.000 1.044 58 H CA -0.379 55.714 56.048 0.075 0.000 1.212 58 H CB 1.558 31.347 29.762 0.045 0.000 1.428 58 H HN 0.214 nan 8.280 nan 0.000 0.483 59 V N 2.961 123.006 119.914 0.218 0.000 2.628 59 V HA 0.076 4.195 4.120 -0.002 0.000 0.306 59 V C 0.126 176.306 176.094 0.144 0.000 1.045 59 V CA -0.881 61.533 62.300 0.190 0.000 0.905 59 V CB 2.387 34.340 31.823 0.216 0.000 0.997 59 V HN 0.705 nan 8.190 nan 0.000 0.436 60 D N 2.805 123.291 120.400 0.143 0.000 2.210 60 D HA 0.551 5.190 4.640 -0.002 0.000 0.249 60 D C -0.770 175.612 176.300 0.137 0.000 1.062 60 D CA -0.146 53.943 54.000 0.149 0.000 0.891 60 D CB 1.069 41.967 40.800 0.164 0.000 1.186 60 D HN 0.440 nan 8.370 nan 0.000 0.432 61 I N 3.079 123.727 120.570 0.131 0.000 2.418 61 I HA 0.258 4.427 4.170 -0.002 0.000 0.287 61 I C -0.432 175.701 176.117 0.027 0.000 1.008 61 I CA -0.748 60.590 61.300 0.063 0.000 1.104 61 I CB 1.797 39.798 38.000 0.002 0.000 1.264 61 I HN 0.356 nan 8.210 nan 0.000 0.438 62 Q N 6.006 125.780 119.800 -0.043 0.000 2.333 62 Q HA 0.388 4.727 4.340 -0.002 0.000 0.267 62 Q C -0.971 174.942 176.000 -0.145 0.000 1.012 62 Q CA -0.513 55.135 55.803 -0.259 0.000 0.824 62 Q CB 2.680 31.262 28.738 -0.260 0.000 1.290 62 Q HN 0.684 nan 8.270 nan 0.000 0.449 66 K N 2.665 123.064 120.400 -0.003 0.000 2.511 66 K HA -0.016 4.303 4.320 -0.002 0.000 0.280 66 K C 0.388 176.989 176.600 0.002 0.000 1.008 66 K CA 0.358 56.647 56.287 0.004 0.000 1.050 66 K CB 0.417 32.917 32.500 -0.001 0.000 0.889 66 K HN 0.449 nan 8.250 nan 0.000 0.484 67 E N 1.035 121.238 120.200 0.005 0.000 2.204 67 E HA -0.151 4.197 4.350 -0.002 0.000 0.194 67 E C 0.458 177.059 176.600 0.001 0.000 0.989 67 E CA 0.600 57.002 56.400 0.004 0.000 0.824 67 E CB -0.015 29.688 29.700 0.004 0.000 0.756 67 E HN 0.400 nan 8.360 nan 0.000 0.477 68 N N 1.562 120.262 118.700 -0.000 0.000 2.447 68 N HA -0.039 4.700 4.740 -0.002 0.000 0.263 68 N C -1.573 173.935 175.510 -0.003 0.000 1.226 68 N CA -0.995 52.053 53.050 -0.002 0.000 0.906 68 N CB 0.980 39.465 38.487 -0.004 0.000 1.060 68 N HN -0.084 nan 8.380 nan 0.000 0.468 69 P HA -0.128 nan 4.420 nan 0.000 0.219 69 P C 0.929 178.227 177.300 -0.004 0.000 1.146 69 P CA 0.979 64.077 63.100 -0.003 0.000 0.808 69 P CB 0.468 32.167 31.700 -0.002 0.000 0.779 70 L N -1.722 119.497 121.223 -0.005 0.000 2.554 70 L HA 0.293 4.632 4.340 -0.002 0.000 0.225 70 L C 1.606 178.471 176.870 -0.009 0.000 1.104 70 L CA -0.035 54.800 54.840 -0.007 0.000 0.866 70 L CB -1.053 41.002 42.059 -0.007 0.000 1.047 70 L HN -0.103 nan 8.230 nan 0.000 0.468 74 K N -1.556 118.750 120.400 -0.156 0.000 2.409 74 K HA 0.797 5.116 4.320 -0.002 0.000 0.252 74 K C -1.485 175.129 176.600 0.024 0.000 1.036 74 K CA -0.921 55.308 56.287 -0.097 0.000 0.871 74 K CB 2.858 35.268 32.500 -0.150 0.000 1.374 74 K HN 0.637 nan 8.250 nan 0.000 0.459 75 V N 1.917 121.898 119.914 0.112 0.000 2.925 75 V HA 0.550 4.669 4.120 -0.002 0.000 0.311 75 V C -1.795 174.404 176.094 0.175 0.000 1.104 75 V CA -0.820 61.583 62.300 0.171 0.000 0.954 75 V CB 1.730 33.612 31.823 0.099 0.000 1.022 75 V HN 0.564 nan 8.190 nan 0.000 0.427 76 L N 5.460 126.791 121.223 0.180 0.000 2.334 76 L HA 0.781 5.120 4.340 -0.002 0.000 0.276 76 L C -0.999 175.977 176.870 0.176 0.000 1.014 76 L CA -0.931 53.987 54.840 0.130 0.000 0.815 76 L CB 2.057 44.149 42.059 0.054 0.000 1.268 76 L HN 0.435 nan 8.230 nan 0.000 0.428 77 V N 2.980 122.971 119.914 0.129 0.000 2.531 77 V HA 0.496 4.615 4.120 -0.002 0.000 0.301 77 V C -0.494 175.696 176.094 0.160 0.000 1.034 77 V CA -0.619 61.769 62.300 0.145 0.000 0.865 77 V CB 2.276 34.143 31.823 0.074 0.000 0.995 77 V HN 0.432 nan 8.190 nan 0.000 0.424 78 V N 3.472 123.528 119.914 0.237 0.000 2.419 78 V HA 0.440 4.559 4.120 -0.002 0.000 0.287 78 V C 0.216 176.417 176.094 0.177 0.000 1.017 78 V CA -0.631 61.790 62.300 0.202 0.000 0.844 78 V CB 1.123 33.066 31.823 0.201 0.000 1.011 78 V HN 1.035 nan 8.190 nan 0.000 0.429 79 E N 3.610 123.889 120.200 0.131 0.000 2.360 79 E HA -0.310 4.039 4.350 -0.002 0.000 0.238 79 E C 1.299 177.942 176.600 0.072 0.000 1.186 79 E CA 0.710 57.171 56.400 0.102 0.000 0.719 79 E CB -1.251 28.514 29.700 0.109 0.000 1.236 79 E HN 1.518 nan 8.360 nan 0.000 0.386 80 G N -0.717 108.119 108.800 0.060 0.000 2.299 80 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.237 80 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.237 80 G C 0.215 175.107 174.900 -0.013 0.000 1.027 80 G CA 0.286 45.401 45.100 0.024 0.000 0.619 80 G HN 0.218 nan 8.290 nan 0.000 0.513 81 Q N 1.210 121.002 119.800 -0.014 0.000 2.314 81 Q HA 0.546 4.885 4.340 -0.002 0.000 0.258 81 Q C 0.555 176.396 176.000 -0.264 0.000 0.954 81 Q CA 0.156 55.855 55.803 -0.172 0.000 0.890 81 Q CB 0.910 29.535 28.738 -0.188 0.000 1.210 81 Q HN 0.614 nan 8.270 nan 0.000 0.410 82 R N 1.861 122.117 120.500 -0.406 0.000 2.474 82 R HA 0.565 4.904 4.340 -0.002 0.000 0.295 82 R C -0.821 175.145 176.300 -0.556 0.000 0.980 82 R CA -0.345 55.584 56.100 -0.285 0.000 0.934 82 R CB 1.042 31.265 30.300 -0.129 0.000 1.101 82 R HN 0.478 nan 8.270 nan 0.000 0.469 83 Y N -0.232 120.056 120.300 -0.019 0.000 2.524 83 Y HA 0.162 4.711 4.550 -0.001 0.000 0.347 83 Y C 0.700 176.593 175.900 -0.012 0.000 1.005 83 Y CA -0.965 57.091 58.100 -0.073 0.000 1.025 83 Y CB 1.536 39.918 38.460 -0.130 0.000 1.275 83 Y HN 0.756 nan 8.280 nan 0.000 0.460 84 H N -1.893 117.289 119.070 0.187 0.000 2.575 84 H HA 0.390 4.945 4.556 -0.002 0.000 0.267 84 H C -0.890 174.573 175.328 0.224 0.000 0.966 84 H CA -0.046 56.112 56.048 0.184 0.000 1.165 84 H CB 0.752 30.585 29.762 0.118 0.000 1.433 84 H HN 0.536 nan 8.280 nan 0.000 0.544 85 D N -0.794 119.536 120.400 -0.117 0.000 2.837 85 D HA 0.097 4.736 4.640 -0.002 0.000 0.220 85 D C 0.575 176.735 176.300 -0.233 0.000 1.236 85 D CA -0.729 53.200 54.000 -0.118 0.000 0.838 85 D CB 1.495 42.302 40.800 0.012 0.000 1.647 85 D HN 0.046 nan 8.370 nan 0.000 0.486 86 L N 2.664 123.705 121.223 -0.303 0.000 2.081 86 L HA -0.076 4.262 4.340 -0.002 0.000 0.212 86 L C 1.175 177.940 176.870 -0.175 0.000 1.080 86 L CA 2.057 56.742 54.840 -0.259 0.000 0.754 86 L CB -0.474 41.447 42.059 -0.230 0.000 0.893 86 L HN 0.546 nan 8.230 nan 0.000 0.433 87 D N -0.729 119.625 120.400 -0.077 0.000 2.182 87 D HA -0.223 4.415 4.640 -0.002 0.000 0.201 87 D C 2.124 178.380 176.300 -0.073 0.000 0.986 87 D CA 1.276 55.271 54.000 -0.008 0.000 0.847 87 D CB -0.057 40.771 40.800 0.047 0.000 0.942 87 D HN 0.604 nan 8.370 nan 0.000 0.467 88 Q N -0.079 119.637 119.800 -0.139 0.000 2.119 88 Q HA -0.043 4.296 4.340 -0.002 0.000 0.201 88 Q C 2.434 178.277 176.000 -0.262 0.000 0.972 88 Q CA 0.623 56.345 55.803 -0.134 0.000 0.847 88 Q CB 0.117 28.819 28.738 -0.060 0.000 0.903 88 Q HN 0.372 nan 8.270 nan 0.000 0.433 89 I N 0.399 120.702 120.570 -0.445 0.000 2.252 89 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 89 I C 1.987 177.947 176.117 -0.261 0.000 1.102 89 I CA 0.604 61.583 61.300 -0.534 0.000 1.385 89 I CB -0.234 37.447 38.000 -0.531 0.000 1.064 89 I HN 0.209 nan 8.210 nan 0.000 0.414 90 I N 0.496 120.953 120.570 -0.189 0.000 2.208 90 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 90 I C 2.689 178.736 176.117 -0.116 0.000 1.097 90 I CA 1.483 62.711 61.300 -0.120 0.000 1.363 90 I CB -1.145 36.870 38.000 0.024 0.000 1.051 90 I HN 0.066 nan 8.210 nan 0.000 0.413 91 V N 0.726 120.584 119.914 -0.094 0.000 2.287 91 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 91 V C 2.522 178.521 176.094 -0.158 0.000 1.053 91 V CA 1.859 64.113 62.300 -0.078 0.000 1.027 91 V CB -0.634 31.159 31.823 -0.051 0.000 0.646 91 V HN 0.409 nan 8.190 nan 0.000 0.447 92 E N -1.245 118.807 120.200 -0.247 0.000 2.110 92 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 92 E C 2.108 178.357 176.600 -0.584 0.000 0.988 92 E CA 1.564 57.738 56.400 -0.375 0.000 0.804 92 E CB -0.148 29.300 29.700 -0.420 0.000 0.745 92 E HN 0.736 nan 8.360 nan 0.000 0.458 93 Y N 0.021 119.994 120.300 -0.544 0.000 2.337 93 Y HA -0.074 4.475 4.550 -0.001 0.000 0.293 93 Y C 1.955 177.569 175.900 -0.477 0.000 1.123 93 Y CA 0.680 58.304 58.100 -0.793 0.000 1.201 93 Y CB 0.048 37.579 38.460 -1.548 0.000 1.011 93 Y HN 0.028 nan 8.280 nan 0.000 0.545 94 L N -0.577 120.566 121.223 -0.133 0.000 2.156 94 L HA -0.223 4.115 4.340 -0.002 0.000 0.208 94 L C 2.190 179.057 176.870 -0.004 0.000 1.095 94 L CA 1.252 56.142 54.840 0.083 0.000 0.770 94 L CB -0.407 41.722 42.059 0.116 0.000 0.914 94 L HN 0.260 nan 8.230 nan 0.000 0.439 95 Q N -0.504 119.239 119.800 -0.095 0.000 2.167 95 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 95 Q C 1.835 177.765 176.000 -0.117 0.000 0.970 95 Q CA 1.515 57.263 55.803 -0.092 0.000 0.855 95 Q CB -0.168 28.500 28.738 -0.116 0.000 0.911 95 Q HN 0.447 nan 8.270 nan 0.000 0.438 96 N N 1.413 119.987 118.700 -0.211 0.000 2.120 96 N HA -0.199 4.539 4.740 -0.002 0.000 0.188 96 N C 1.596 177.045 175.510 -0.100 0.000 1.024 96 N CA 1.439 54.347 53.050 -0.237 0.000 0.852 96 N CB 0.013 38.211 38.487 -0.482 0.000 1.003 96 N HN 0.056 nan 8.380 nan 0.000 0.424 97 K N 0.083 120.465 120.400 -0.030 0.000 2.057 97 K HA -0.059 4.260 4.320 -0.002 0.000 0.207 97 K C 1.954 178.593 176.600 0.064 0.000 1.049 97 K CA 1.304 57.641 56.287 0.084 0.000 0.931 97 K CB -0.184 32.427 32.500 0.186 0.000 0.714 97 K HN 0.254 nan 8.250 nan 0.000 0.440 98 I N 0.671 121.266 120.570 0.040 0.000 2.226 98 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 98 I C 2.748 178.876 176.117 0.020 0.000 1.100 98 I CA 1.082 62.402 61.300 0.034 0.000 1.374 98 I CB -0.274 37.740 38.000 0.024 0.000 1.057 98 I HN 0.237 nan 8.210 nan 0.000 0.413 99 R N 1.415 121.914 120.500 -0.001 0.000 2.081 99 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 99 R C 2.254 178.563 176.300 0.015 0.000 1.131 99 R CA 1.440 57.537 56.100 -0.004 0.000 0.960 99 R CB -0.252 30.031 30.300 -0.029 0.000 0.856 99 R HN 0.331 nan 8.270 nan 0.000 0.436 100 L N 1.300 122.542 121.223 0.031 0.000 2.456 100 L HA -0.083 4.256 4.340 -0.002 0.000 0.224 100 L C 1.195 178.095 176.870 0.051 0.000 1.148 100 L CA -0.096 54.777 54.840 0.055 0.000 0.825 100 L CB -0.306 41.812 42.059 0.098 0.000 0.937 100 L HN 0.220 nan 8.230 nan 0.000 0.450 101 L N 0.000 121.250 121.223 0.044 0.000 2.949 101 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 101 L CA 0.000 54.864 54.840 0.040 0.000 0.813 101 L CB 0.000 42.085 42.059 0.043 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502