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 3i6k_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 0.000 176.295 176.300 -0.009 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 I N 4.926 125.478 120.570 -0.030 0.000 2.377 1 I HA 0.354 4.526 4.170 0.003 0.000 0.282 1 I C -0.442 175.700 176.117 0.041 0.000 1.091 1 I CA -0.289 61.011 61.300 -0.001 0.000 1.207 1 I CB 0.589 38.580 38.000 -0.016 0.000 1.429 1 I HN 0.786 nan 8.210 nan 0.000 0.491 2 Q N 6.677 126.528 119.800 0.085 0.000 2.239 2 Q HA 0.079 4.420 4.340 0.003 0.000 0.286 2 Q C -0.566 175.537 176.000 0.172 0.000 1.102 2 Q CA 0.574 56.471 55.803 0.156 0.000 0.936 2 Q CB 0.537 29.355 28.738 0.133 0.000 1.127 2 Q HN 0.586 nan 8.270 nan 0.000 0.380 3 R N 1.672 122.317 120.500 0.242 0.000 2.338 3 R HA 0.233 4.575 4.340 0.003 0.000 0.317 3 R C -0.194 176.250 176.300 0.240 0.000 0.968 3 R CA -0.354 55.870 56.100 0.207 0.000 0.849 3 R CB 1.612 32.019 30.300 0.179 0.000 1.128 3 R HN 0.361 nan 8.270 nan 0.000 0.448 4 T N 4.739 119.398 114.554 0.174 0.000 2.832 4 T HA 0.248 4.599 4.350 0.003 0.000 0.296 4 T C -2.108 172.653 174.700 0.102 0.000 0.968 4 T CA -1.803 60.382 62.100 0.142 0.000 1.107 4 T CB 0.643 69.582 68.868 0.118 0.000 0.916 4 T HN 0.336 nan 8.240 nan 0.000 0.517 5 P HA 0.183 nan 4.420 nan 0.000 0.267 5 P C -0.577 176.753 177.300 0.049 0.000 1.205 5 P CA -0.184 62.940 63.100 0.040 0.000 0.765 5 P CB 0.568 32.106 31.700 -0.269 0.000 0.828 6 K N 2.935 123.392 120.400 0.095 0.000 2.154 6 K HA 0.514 4.836 4.320 0.003 0.000 0.264 6 K C 0.136 176.776 176.600 0.065 0.000 1.008 6 K CA -0.516 55.818 56.287 0.079 0.000 0.937 6 K CB 0.637 33.194 32.500 0.096 0.000 1.002 6 K HN 0.455 nan 8.250 nan 0.000 0.469 7 I N 2.081 122.701 120.570 0.084 0.000 2.499 7 I HA 0.192 4.364 4.170 0.003 0.000 0.288 7 I C -0.762 175.459 176.117 0.173 0.000 1.048 7 I CA -0.690 60.671 61.300 0.101 0.000 1.062 7 I CB 1.981 40.016 38.000 0.059 0.000 1.238 7 I HN 0.391 nan 8.210 nan 0.000 0.426 8 Q N 5.467 125.431 119.800 0.274 0.000 2.310 8 Q HA 0.566 4.908 4.340 0.003 0.000 0.270 8 Q C -1.326 174.944 176.000 0.450 0.000 1.025 8 Q CA -0.797 55.231 55.803 0.376 0.000 0.772 8 Q CB 3.533 32.532 28.738 0.436 0.000 1.253 8 Q HN 0.411 nan 8.270 nan 0.000 0.450 9 V N 4.126 124.276 119.914 0.394 0.000 2.384 9 V HA 0.580 4.702 4.120 0.003 0.000 0.287 9 V C -0.866 175.539 176.094 0.518 0.000 1.020 9 V CA -0.599 61.888 62.300 0.311 0.000 0.850 9 V CB -0.057 31.923 31.823 0.262 0.000 0.987 9 V HN 0.735 nan 8.190 nan 0.000 0.436 10 Y N 1.785 122.206 120.300 0.201 0.000 2.788 10 Y HA 0.805 5.358 4.550 0.006 0.000 0.335 10 Y C -0.271 175.664 175.900 0.059 0.000 1.287 10 Y CA -1.263 56.996 58.100 0.266 0.000 1.068 10 Y CB 1.000 39.583 38.460 0.204 0.000 1.340 10 Y HN 0.527 nan 8.280 nan 0.000 0.449 11 S N 0.378 116.275 115.700 0.328 0.000 2.638 11 S HA 0.492 4.963 4.470 0.003 0.000 0.298 11 S C 0.642 175.377 174.600 0.225 0.000 1.111 11 S CA -0.597 57.707 58.200 0.173 0.000 1.027 11 S CB 2.356 65.757 63.200 0.335 0.000 1.064 11 S HN 1.005 nan 8.310 nan 0.000 0.525 12 R N 0.510 121.078 120.500 0.113 0.000 2.062 12 R HA -0.034 4.308 4.340 0.003 0.000 0.231 12 R C 0.196 176.379 176.300 -0.195 0.000 1.136 12 R CA 1.185 57.235 56.100 -0.084 0.000 0.948 12 R CB -0.257 29.903 30.300 -0.234 0.000 0.845 12 R HN 0.781 nan 8.270 nan 0.000 0.430 13 H N -0.288 118.889 119.070 0.178 0.000 2.595 13 H HA 0.327 4.885 4.556 0.003 0.000 0.346 13 H C -2.264 173.158 175.328 0.157 0.000 1.181 13 H CA -2.752 53.377 56.048 0.135 0.000 1.242 13 H CB 0.898 30.721 29.762 0.102 0.000 1.652 13 H HN 0.064 nan 8.280 nan 0.000 0.548 14 P HA -0.014 nan 4.420 nan 0.000 0.262 14 P C -0.540 176.887 177.300 0.212 0.000 1.182 14 P CA 0.117 63.339 63.100 0.204 0.000 0.761 14 P CB 0.217 32.002 31.700 0.142 0.000 0.795 15 A N 3.388 126.363 122.820 0.259 0.000 2.492 15 A HA 0.162 4.484 4.320 0.003 0.000 0.254 15 A C 0.309 177.989 177.584 0.160 0.000 1.091 15 A CA 0.322 52.523 52.037 0.274 0.000 0.768 15 A CB -0.430 18.860 19.000 0.482 0.000 1.028 15 A HN 0.590 nan 8.150 nan 0.000 0.498 16 E N 2.903 123.160 120.200 0.095 0.000 2.343 16 E HA 0.145 4.497 4.350 0.003 0.000 0.260 16 E C -1.022 175.590 176.600 0.020 0.000 0.908 16 E CA -0.759 55.673 56.400 0.052 0.000 0.814 16 E CB 0.539 30.257 29.700 0.030 0.000 1.302 16 E HN 0.741 nan 8.360 nan 0.000 0.408 17 N N 2.709 121.433 118.700 0.040 0.000 2.315 17 N HA -0.016 4.726 4.740 0.003 0.000 0.270 17 N C 0.813 176.321 175.510 -0.004 0.000 1.329 17 N CA 1.811 54.878 53.050 0.028 0.000 0.860 17 N CB 1.034 39.548 38.487 0.045 0.000 1.095 17 N HN 0.931 nan 8.380 nan 0.000 0.487 18 G N 2.520 111.301 108.800 -0.032 0.000 2.493 18 G HA2 -0.247 3.715 3.960 0.003 0.000 0.206 18 G HA3 -0.247 3.715 3.960 0.003 0.000 0.206 18 G C -0.085 174.772 174.900 -0.073 0.000 1.109 18 G CA -0.442 44.633 45.100 -0.041 0.000 0.689 18 G HN 0.518 nan 8.290 nan 0.000 0.516 19 K N 2.646 122.999 120.400 -0.078 0.000 2.383 19 K HA 0.465 4.786 4.320 0.003 0.000 0.286 19 K C 0.900 177.400 176.600 -0.166 0.000 1.051 19 K CA 0.497 56.727 56.287 -0.096 0.000 0.974 19 K CB 1.081 33.540 32.500 -0.069 0.000 0.968 19 K HN 0.613 nan 8.250 nan 0.000 0.475 20 S N 2.927 118.524 115.700 -0.171 0.000 2.558 20 S HA 0.033 4.505 4.470 0.003 0.000 0.288 20 S C 0.176 174.633 174.600 -0.238 0.000 1.318 20 S CA -0.408 57.642 58.200 -0.251 0.000 1.056 20 S CB 0.721 63.803 63.200 -0.197 0.000 0.853 20 S HN 0.669 nan 8.310 nan 0.000 0.505 21 N N 0.264 118.741 118.700 -0.371 0.000 3.479 21 N HA 0.569 5.311 4.740 0.003 0.000 0.336 21 N C -2.017 173.424 175.510 -0.115 0.000 1.623 21 N CA -0.933 52.041 53.050 -0.125 0.000 0.759 21 N CB 0.958 39.336 38.487 -0.182 0.000 2.016 21 N HN 0.638 nan 8.380 nan 0.000 0.637 22 F N 0.962 121.058 119.950 0.243 0.000 2.536 22 F HA 0.436 4.964 4.527 0.002 0.000 0.322 22 F C -0.263 175.582 175.800 0.075 0.000 1.144 22 F CA -0.763 57.361 58.000 0.207 0.000 0.924 22 F CB 1.572 40.607 39.000 0.059 0.000 1.181 22 F HN 0.204 nan 8.300 nan 0.000 0.438 23 L N 5.264 126.395 121.223 -0.154 0.000 2.313 23 L HA 0.446 4.788 4.340 0.003 0.000 0.282 23 L C -0.721 175.938 176.870 -0.352 0.000 1.092 23 L CA -0.043 54.334 54.840 -0.773 0.000 0.831 23 L CB -0.028 41.138 42.059 -1.488 0.000 1.159 23 L HN 0.445 nan 8.230 nan 0.000 0.442 24 N N 3.582 122.017 118.700 -0.443 0.000 2.417 24 N HA 0.462 5.204 4.740 0.003 0.000 0.300 24 N C -1.355 173.915 175.510 -0.401 0.000 1.102 24 N CA -0.341 52.452 53.050 -0.428 0.000 0.886 24 N CB 1.749 39.729 38.487 -0.847 0.000 1.203 24 N HN 0.628 nan 8.380 nan 0.000 0.496 25 c N 3.004 121.536 118.600 -0.114 0.000 2.381 25 c HA 0.435 5.007 4.570 0.003 0.000 0.328 25 c C -1.304 172.930 174.090 0.241 0.000 1.190 25 c CA -0.753 55.593 56.329 0.028 0.000 1.369 25 c CB -1.039 41.481 42.510 0.016 0.000 2.029 25 c HN 0.711 nan 8.230 nan 0.000 0.448 26 Y N 7.134 127.545 120.300 0.185 0.000 2.478 26 Y HA 0.546 5.096 4.550 0.000 0.000 0.329 26 Y C 0.038 176.101 175.900 0.271 0.000 0.967 26 Y CA -0.637 57.636 58.100 0.288 0.000 1.255 26 Y CB 0.941 39.638 38.460 0.396 0.000 1.103 26 Y HN 0.685 nan 8.280 nan 0.000 0.497 27 V N 3.246 123.122 119.914 -0.064 0.000 2.567 27 V HA 0.931 5.053 4.120 0.003 0.000 0.289 27 V C -0.344 175.741 176.094 -0.014 0.000 1.049 27 V CA -0.081 62.181 62.300 -0.063 0.000 0.969 27 V CB 0.861 32.618 31.823 -0.111 0.000 0.995 27 V HN 0.808 nan 8.190 nan 0.000 0.471 28 S N 1.336 117.129 115.700 0.155 0.000 2.615 28 S HA 0.778 5.250 4.470 0.003 0.000 0.269 28 S C 0.544 175.300 174.600 0.259 0.000 1.161 28 S CA -0.059 58.251 58.200 0.183 0.000 0.817 28 S CB 1.014 64.155 63.200 -0.099 0.000 1.131 28 S HN 2.576 nan 8.310 nan 0.000 0.467 29 G N 0.386 109.254 108.800 0.114 0.000 2.179 29 G HA2 -0.203 3.759 3.960 0.003 0.000 0.257 29 G HA3 -0.203 3.759 3.960 0.003 0.000 0.257 29 G C -0.216 174.764 174.900 0.134 0.000 1.010 29 G CA 0.818 45.973 45.100 0.090 0.000 0.736 29 G HN 1.642 nan 8.290 nan 0.000 0.513 30 F N -1.415 118.591 119.950 0.094 0.000 2.509 30 F HA 0.924 5.451 4.527 0.001 0.000 0.334 30 F C 0.107 176.078 175.800 0.286 0.000 1.060 30 F CA -1.847 56.182 58.000 0.049 0.000 0.997 30 F CB 1.491 40.345 39.000 -0.244 0.000 1.271 30 F HN 0.224 nan 8.300 nan 0.000 0.488 31 H N 0.690 119.993 119.070 0.389 0.000 3.153 31 H HA 0.262 4.820 4.556 0.002 0.000 0.323 31 H C -3.087 172.520 175.328 0.466 0.000 1.096 31 H CA -1.216 55.086 56.048 0.423 0.000 1.385 31 H CB 2.769 32.656 29.762 0.209 0.000 2.027 31 H HN 0.499 nan 8.280 nan 0.000 0.499 32 P HA 0.066 nan 4.420 nan 0.000 0.307 32 P C 0.711 178.092 177.300 0.135 0.000 1.306 32 P CA -0.071 63.002 63.100 -0.045 0.000 0.742 32 P CB 0.687 32.377 31.700 -0.017 0.000 1.349 33 S N -2.934 112.612 115.700 -0.257 0.000 2.496 33 S HA 0.009 4.481 4.470 0.003 0.000 0.224 33 S C 0.433 175.010 174.600 -0.038 0.000 0.996 33 S CA 0.101 58.042 58.200 -0.431 0.000 0.927 33 S CB -0.937 61.515 63.200 -1.247 0.000 0.774 33 S HN 0.246 nan 8.310 nan 0.000 0.524 34 D N 1.679 122.072 120.400 -0.011 0.000 2.450 34 D HA 0.462 5.104 4.640 0.003 0.000 0.247 34 D C -0.538 175.806 176.300 0.074 0.000 1.162 34 D CA 0.604 54.604 54.000 0.001 0.000 0.879 34 D CB 0.565 41.347 40.800 -0.030 0.000 1.163 34 D HN 0.429 nan 8.370 nan 0.000 0.472 35 I N 1.134 121.697 120.570 -0.011 0.000 2.787 35 I HA 0.130 4.301 4.170 0.003 0.000 0.294 35 I C -1.200 174.838 176.117 -0.132 0.000 1.365 35 I CA -0.603 60.647 61.300 -0.082 0.000 1.029 35 I CB 1.782 39.584 38.000 -0.330 0.000 1.313 35 I HN 0.089 nan 8.210 nan 0.000 0.431 36 E N 5.717 125.824 120.200 -0.155 0.000 2.133 36 E HA 0.549 4.901 4.350 0.003 0.000 0.274 36 E C -1.550 174.873 176.600 -0.295 0.000 0.930 36 E CA -0.583 55.708 56.400 -0.182 0.000 0.770 36 E CB 2.290 31.918 29.700 -0.120 0.000 1.104 36 E HN 0.295 nan 8.360 nan 0.000 0.403 37 V N 4.500 124.143 119.914 -0.452 0.000 2.482 37 V HA 0.287 4.409 4.120 0.003 0.000 0.295 37 V C -0.621 175.187 176.094 -0.477 0.000 1.026 37 V CA -0.841 61.080 62.300 -0.631 0.000 0.856 37 V CB 1.909 32.929 31.823 -1.339 0.000 1.001 37 V HN 0.624 nan 8.190 nan 0.000 0.424 38 D N 3.704 123.941 120.400 -0.273 0.000 2.433 38 D HA 0.561 5.202 4.640 0.003 0.000 0.236 38 D C -1.068 175.166 176.300 -0.111 0.000 1.026 38 D CA -0.444 53.462 54.000 -0.155 0.000 0.884 38 D CB 2.715 43.456 40.800 -0.098 0.000 1.384 38 D HN 0.157 nan 8.370 nan 0.000 0.477 39 L N 1.864 123.047 121.223 -0.066 0.000 2.296 39 L HA 0.472 4.813 4.340 0.003 0.000 0.286 39 L C 0.017 176.890 176.870 0.005 0.000 1.023 39 L CA -0.465 54.352 54.840 -0.039 0.000 0.812 39 L CB 0.924 42.946 42.059 -0.061 0.000 1.223 39 L HN 0.228 nan 8.230 nan 0.000 0.421 40 L N 3.296 124.538 121.223 0.032 0.000 2.322 40 L HA 0.532 4.874 4.340 0.003 0.000 0.279 40 L C 0.188 177.088 176.870 0.050 0.000 1.036 40 L CA -0.634 54.224 54.840 0.030 0.000 0.807 40 L CB 1.784 43.849 42.059 0.010 0.000 1.226 40 L HN 0.540 nan 8.230 nan 0.000 0.433 41 K N 3.347 123.732 120.400 -0.025 0.000 2.521 41 K HA 0.251 4.573 4.320 0.003 0.000 0.248 41 K C -0.319 176.165 176.600 -0.194 0.000 0.978 41 K CA -0.392 55.768 56.287 -0.212 0.000 0.947 41 K CB 0.425 32.867 32.500 -0.097 0.000 1.165 41 K HN 0.641 nan 8.250 nan 0.000 0.445 42 N N 2.850 121.416 118.700 -0.223 0.000 2.741 42 N HA -0.194 4.548 4.740 0.003 0.000 0.251 42 N C 0.403 175.872 175.510 -0.069 0.000 1.112 42 N CA 1.573 54.545 53.050 -0.130 0.000 0.750 42 N CB -1.095 37.318 38.487 -0.123 0.000 1.119 42 N HN 1.061 nan 8.380 nan 0.000 0.561 43 G N -0.879 107.888 108.800 -0.055 0.000 2.179 43 G HA2 -0.233 3.729 3.960 0.003 0.000 0.220 43 G HA3 -0.233 3.729 3.960 0.003 0.000 0.220 43 G C -0.369 174.517 174.900 -0.024 0.000 0.990 43 G CA 0.338 45.420 45.100 -0.030 0.000 0.646 43 G HN 0.565 nan 8.290 nan 0.000 0.517 44 E N 0.003 120.188 120.200 -0.026 0.000 2.288 44 E HA 0.608 4.960 4.350 0.003 0.000 0.268 44 E C 0.201 176.795 176.600 -0.011 0.000 0.885 44 E CA -1.219 55.171 56.400 -0.017 0.000 0.767 44 E CB 1.598 31.289 29.700 -0.014 0.000 1.220 44 E HN 0.495 nan 8.360 nan 0.000 0.427 45 R N 2.070 122.565 120.500 -0.008 0.000 2.531 45 R HA 0.389 4.731 4.340 0.003 0.000 0.273 45 R C -0.507 175.797 176.300 0.006 0.000 1.070 45 R CA -0.484 55.613 56.100 -0.005 0.000 1.112 45 R CB 0.513 30.804 30.300 -0.015 0.000 1.049 45 R HN 0.508 nan 8.270 nan 0.000 0.508 46 I N 1.975 122.554 120.570 0.014 0.000 2.532 46 I HA 0.045 4.217 4.170 0.003 0.000 0.292 46 I C 1.237 177.362 176.117 0.012 0.000 1.014 46 I CA -0.334 60.980 61.300 0.024 0.000 1.340 46 I CB 1.559 39.582 38.000 0.038 0.000 1.422 46 I HN 0.839 nan 8.210 nan 0.000 0.528 47 E N 4.428 124.636 120.200 0.014 0.000 2.005 47 E HA -0.117 4.235 4.350 0.003 0.000 0.191 47 E C 0.752 177.355 176.600 0.005 0.000 0.987 47 E CA 1.411 57.816 56.400 0.009 0.000 0.814 47 E CB 0.124 29.830 29.700 0.009 0.000 0.772 47 E HN 0.438 nan 8.360 nan 0.000 0.453 48 K N 0.698 121.100 120.400 0.003 0.000 2.250 48 K HA 0.294 4.616 4.320 0.003 0.000 0.280 48 K C -1.581 175.005 176.600 -0.025 0.000 1.098 48 K CA -0.277 56.005 56.287 -0.008 0.000 0.916 48 K CB 0.638 33.135 32.500 -0.006 0.000 1.209 48 K HN -0.037 nan 8.250 nan 0.000 0.461 49 V N 4.708 124.605 119.914 -0.028 0.000 2.350 49 V HA 0.239 4.361 4.120 0.003 0.000 0.285 49 V C -0.387 175.636 176.094 -0.119 0.000 1.014 49 V CA -0.827 61.444 62.300 -0.049 0.000 0.831 49 V CB 1.328 33.173 31.823 0.037 0.000 1.000 49 V HN 0.797 nan 8.190 nan 0.000 0.433 50 E N 4.263 124.219 120.200 -0.407 0.000 2.283 50 E HA 0.567 4.919 4.350 0.003 0.000 0.267 50 E C -0.653 175.481 176.600 -0.776 0.000 1.045 50 E CA -0.588 55.427 56.400 -0.641 0.000 0.884 50 E CB 1.307 30.538 29.700 -0.782 0.000 1.106 50 E HN 0.890 nan 8.360 nan 0.000 0.408 51 H N -1.650 117.128 119.070 -0.487 0.000 2.985 51 H HA 0.414 4.971 4.556 0.003 0.000 0.360 51 H C -0.770 174.500 175.328 -0.096 0.000 1.221 51 H CA -1.082 54.706 56.048 -0.434 0.000 1.121 51 H CB 1.066 30.178 29.762 -1.084 0.000 1.854 51 H HN 0.538 nan 8.280 nan 0.000 0.551 52 S N 1.052 116.844 115.700 0.153 0.000 2.634 52 S HA 0.089 4.561 4.470 0.003 0.000 0.261 52 S C -0.157 174.531 174.600 0.148 0.000 1.271 52 S CA -0.705 57.580 58.200 0.141 0.000 0.985 52 S CB 0.618 63.916 63.200 0.162 0.000 0.968 52 S HN 0.600 nan 8.310 nan 0.000 0.568 53 D N 0.475 120.930 120.400 0.091 0.000 2.339 53 D HA 0.268 4.909 4.640 0.003 0.000 0.245 53 D C 0.019 176.347 176.300 0.047 0.000 1.115 53 D CA -0.404 53.643 54.000 0.078 0.000 0.917 53 D CB 0.459 41.285 40.800 0.042 0.000 1.192 53 D HN 0.444 nan 8.370 nan 0.000 0.428 54 L N 1.284 122.527 121.223 0.033 0.000 2.453 54 L HA 0.268 4.610 4.340 0.003 0.000 0.272 54 L C 0.096 176.957 176.870 -0.015 0.000 1.182 54 L CA 0.841 55.679 54.840 -0.003 0.000 0.858 54 L CB 0.624 42.670 42.059 -0.021 0.000 1.120 54 L HN 0.343 nan 8.230 nan 0.000 0.474 55 S N 3.457 119.076 115.700 -0.135 0.000 2.615 55 S HA 0.802 5.273 4.470 0.003 0.000 0.269 55 S C -1.150 173.234 174.600 -0.361 0.000 1.161 55 S CA -0.571 57.452 58.200 -0.294 0.000 0.817 55 S CB 0.720 63.643 63.200 -0.462 0.000 1.131 55 S HN 0.553 nan 8.310 nan 0.000 0.467 56 F N -0.140 119.671 119.950 -0.232 0.000 2.650 56 F HA 0.896 5.424 4.527 0.002 0.000 0.320 56 F C 0.045 175.892 175.800 0.077 0.000 1.091 56 F CA -0.949 56.944 58.000 -0.178 0.000 0.962 56 F CB 0.897 39.681 39.000 -0.359 0.000 1.363 56 F HN 0.437 nan 8.300 nan 0.000 0.482 57 S N 0.046 115.899 115.700 0.256 0.000 2.719 57 S HA 0.286 4.758 4.470 0.003 0.000 0.285 57 S C 0.976 175.538 174.600 -0.064 0.000 1.137 57 S CA -0.858 57.404 58.200 0.104 0.000 1.012 57 S CB 1.323 64.567 63.200 0.073 0.000 1.134 57 S HN 0.752 nan 8.310 nan 0.000 0.544 58 K N 0.898 121.203 120.400 -0.159 0.000 2.152 58 K HA -0.166 4.156 4.320 0.003 0.000 0.206 58 K C 0.860 177.152 176.600 -0.513 0.000 1.048 58 K CA 1.766 57.862 56.287 -0.318 0.000 0.933 58 K CB -0.358 32.017 32.500 -0.210 0.000 0.721 58 K HN 0.673 nan 8.250 nan 0.000 0.447 59 D N -1.906 118.311 120.400 -0.305 0.000 2.349 59 D HA -0.136 4.506 4.640 0.003 0.000 0.224 59 D C -0.089 176.124 176.300 -0.144 0.000 1.029 59 D CA 0.149 54.007 54.000 -0.236 0.000 0.879 59 D CB -0.479 40.277 40.800 -0.075 0.000 0.906 59 D HN 0.448 nan 8.370 nan 0.000 0.528 60 W N 0.134 121.387 121.300 -0.079 0.000 1.619 60 W HA -0.265 4.397 4.660 0.004 0.000 0.250 60 W C 0.264 176.545 176.519 -0.397 0.000 1.014 60 W CA 0.335 57.519 57.345 -0.269 0.000 0.427 60 W CB -2.497 26.752 29.460 -0.352 0.000 2.027 60 W HN 0.161 nan 8.180 nan 0.000 1.216 61 S N 0.586 116.240 115.700 -0.078 0.000 2.580 61 S HA 0.627 5.098 4.470 0.003 0.000 0.274 61 S C -0.238 174.185 174.600 -0.295 0.000 1.329 61 S CA -0.510 57.602 58.200 -0.147 0.000 1.036 61 S CB 0.964 64.146 63.200 -0.031 0.000 0.919 61 S HN 0.068 nan 8.310 nan 0.000 0.515 62 F N 1.247 120.986 119.950 -0.352 0.000 2.378 62 F HA 0.597 5.126 4.527 0.003 0.000 0.325 62 F C 0.068 175.507 175.800 -0.602 0.000 1.097 62 F CA -0.761 56.891 58.000 -0.580 0.000 1.079 62 F CB 1.008 39.468 39.000 -0.899 0.000 1.240 62 F HN 0.749 nan 8.300 nan 0.000 0.519 63 Y N -0.243 120.041 120.300 -0.026 0.000 2.479 63 Y HA 0.813 5.366 4.550 0.005 0.000 0.338 63 Y C -2.051 173.977 175.900 0.214 0.000 1.055 63 Y CA -1.755 56.385 58.100 0.067 0.000 1.023 63 Y CB 1.004 39.482 38.460 0.030 0.000 1.287 63 Y HN 0.474 nan 8.280 nan 0.000 0.447 64 L N 4.286 125.737 121.223 0.381 0.000 2.445 64 L HA 0.539 4.880 4.340 0.003 0.000 0.262 64 L C -1.576 175.529 176.870 0.392 0.000 0.974 64 L CA -1.114 53.921 54.840 0.326 0.000 0.822 64 L CB 2.558 44.791 42.059 0.289 0.000 1.339 64 L HN 0.753 nan 8.230 nan 0.000 0.409 65 L N 2.757 124.199 121.223 0.364 0.000 2.280 65 L HA 0.526 4.868 4.340 0.003 0.000 0.287 65 L C -1.286 175.743 176.870 0.265 0.000 1.023 65 L CA 0.079 55.173 54.840 0.423 0.000 0.819 65 L CB 0.704 42.995 42.059 0.388 0.000 1.212 65 L HN 0.257 nan 8.230 nan 0.000 0.420 66 Y N 5.335 125.787 120.300 0.253 0.000 2.361 66 Y HA 0.636 5.187 4.550 0.002 0.000 0.332 66 Y C -0.477 175.533 175.900 0.183 0.000 1.101 66 Y CA -0.180 58.020 58.100 0.167 0.000 1.137 66 Y CB 1.416 39.905 38.460 0.048 0.000 1.207 66 Y HN 0.602 nan 8.280 nan 0.000 0.463 67 Y N -1.312 119.068 120.300 0.134 0.000 2.624 67 Y HA 0.757 5.309 4.550 0.002 0.000 0.334 67 Y C -0.982 174.987 175.900 0.116 0.000 1.155 67 Y CA -1.338 56.805 58.100 0.072 0.000 1.046 67 Y CB 1.799 40.287 38.460 0.046 0.000 1.316 67 Y HN 0.570 nan 8.280 nan 0.000 0.457 68 T N 0.599 115.310 114.554 0.261 0.000 3.047 68 T HA 0.291 4.643 4.350 0.003 0.000 0.340 68 T C -1.731 173.028 174.700 0.098 0.000 1.421 68 T CA -0.757 61.434 62.100 0.153 0.000 1.090 68 T CB 1.268 70.136 68.868 0.001 0.000 1.292 68 T HN 0.816 nan 8.240 nan 0.000 0.480 69 E N 2.618 122.778 120.200 -0.067 0.000 2.414 69 E HA 0.484 4.836 4.350 0.003 0.000 0.263 69 E C -0.607 175.949 176.600 -0.073 0.000 1.000 69 E CA -0.056 56.109 56.400 -0.391 0.000 0.914 69 E CB 0.417 29.882 29.700 -0.393 0.000 0.948 69 E HN 0.474 nan 8.360 nan 0.000 0.444 70 F N -1.384 118.332 119.950 -0.390 0.000 2.688 70 F HA 0.346 4.875 4.527 0.003 0.000 0.308 70 F C -1.307 174.342 175.800 -0.250 0.000 1.117 70 F CA -1.091 56.728 58.000 -0.301 0.000 0.976 70 F CB 1.159 39.874 39.000 -0.474 0.000 1.291 70 F HN 0.063 nan 8.300 nan 0.000 0.439 71 T N 4.489 118.780 114.554 -0.438 0.000 2.853 71 T HA 0.448 4.800 4.350 0.003 0.000 0.317 71 T C -2.775 171.697 174.700 -0.380 0.000 1.059 71 T CA -1.212 60.606 62.100 -0.469 0.000 0.954 71 T CB 0.812 69.563 68.868 -0.195 0.000 0.994 71 T HN 0.351 nan 8.240 nan 0.000 0.479 72 P HA 0.171 nan 4.420 nan 0.000 0.262 72 P C -0.185 177.178 177.300 0.106 0.000 1.182 72 P CA 0.109 63.155 63.100 -0.090 0.000 0.761 72 P CB 0.307 31.994 31.700 -0.022 0.000 0.795 73 T N -0.807 113.904 114.554 0.262 0.000 2.982 73 T HA 0.482 4.834 4.350 0.003 0.000 0.321 73 T C -0.828 173.996 174.700 0.207 0.000 1.229 73 T CA -1.118 61.090 62.100 0.181 0.000 1.044 73 T CB 1.323 70.268 68.868 0.129 0.000 1.184 73 T HN 0.387 nan 8.240 nan 0.000 0.477 74 E N 1.504 121.785 120.200 0.135 0.000 2.283 74 E HA 0.515 4.867 4.350 0.003 0.000 0.278 74 E C -0.548 176.097 176.600 0.075 0.000 1.027 74 E CA -1.058 55.403 56.400 0.102 0.000 0.843 74 E CB 0.887 30.627 29.700 0.067 0.000 1.062 74 E HN 0.533 nan 8.360 nan 0.000 0.401 75 K N 1.576 122.012 120.400 0.061 0.000 2.681 75 K HA 0.241 4.562 4.320 0.003 0.000 0.211 75 K C -0.998 175.639 176.600 0.061 0.000 1.075 75 K CA -0.470 55.852 56.287 0.058 0.000 1.141 75 K CB 0.081 32.601 32.500 0.032 0.000 0.896 75 K HN 0.400 nan 8.250 nan 0.000 0.470 76 D N 2.808 123.264 120.400 0.094 0.000 2.458 76 D HA 0.018 4.660 4.640 0.003 0.000 0.243 76 D C -0.291 176.045 176.300 0.061 0.000 1.146 76 D CA 0.431 54.455 54.000 0.041 0.000 0.877 76 D CB 0.605 41.466 40.800 0.101 0.000 1.176 76 D HN 0.219 nan 8.370 nan 0.000 0.461 77 E N 2.017 122.152 120.200 -0.107 0.000 2.171 77 E HA 0.332 4.683 4.350 0.003 0.000 0.271 77 E C -0.744 175.750 176.600 -0.176 0.000 0.916 77 E CA -0.701 55.699 56.400 -0.001 0.000 0.774 77 E CB 1.433 31.142 29.700 0.016 0.000 1.128 77 E HN 0.362 nan 8.360 nan 0.000 0.403 78 Y N 0.523 120.988 120.300 0.276 0.000 2.549 78 Y HA 0.721 5.272 4.550 0.002 0.000 0.339 78 Y C 0.153 176.160 175.900 0.178 0.000 1.053 78 Y CA -0.770 57.430 58.100 0.167 0.000 1.105 78 Y CB 2.204 40.686 38.460 0.036 0.000 1.258 78 Y HN 0.606 nan 8.280 nan 0.000 0.478 79 A N 0.186 123.145 122.820 0.233 0.000 2.599 79 A HA 0.636 4.958 4.320 0.003 0.000 0.290 79 A C -1.910 175.721 177.584 0.078 0.000 1.101 79 A CA -0.751 51.381 52.037 0.159 0.000 0.674 79 A CB 1.053 20.116 19.000 0.104 0.000 1.277 79 A HN 0.841 nan 8.150 nan 0.000 0.419 80 c N 1.116 119.748 118.600 0.053 0.000 2.322 80 c HA 0.746 5.318 4.570 0.003 0.000 0.324 80 c C 0.040 174.116 174.090 -0.025 0.000 1.284 80 c CA -0.516 55.809 56.329 -0.006 0.000 1.606 80 c CB 0.044 42.549 42.510 -0.008 0.000 2.251 80 c HN 0.759 nan 8.230 nan 0.000 0.502 81 R N 4.713 125.178 120.500 -0.059 0.000 2.229 81 R HA 0.636 4.978 4.340 0.003 0.000 0.328 81 R C -1.446 174.785 176.300 -0.115 0.000 1.009 81 R CA -0.192 55.867 56.100 -0.067 0.000 0.864 81 R CB 1.326 31.590 30.300 -0.059 0.000 1.085 81 R HN 0.677 nan 8.270 nan 0.000 0.453 82 V N 4.735 124.588 119.914 -0.101 0.000 2.407 82 V HA 0.232 4.354 4.120 0.003 0.000 0.291 82 V C -0.471 175.566 176.094 -0.096 0.000 1.018 82 V CA -0.959 61.257 62.300 -0.139 0.000 0.842 82 V CB 1.656 33.391 31.823 -0.145 0.000 0.996 82 V HN 0.639 nan 8.190 nan 0.000 0.426 83 N N 3.346 121.986 118.700 -0.101 0.000 2.372 83 N HA 0.487 5.228 4.740 0.003 0.000 0.291 83 N C -1.027 174.477 175.510 -0.010 0.000 1.024 83 N CA -0.304 52.715 53.050 -0.053 0.000 0.873 83 N CB 1.116 39.567 38.487 -0.059 0.000 1.206 83 N HN 0.885 nan 8.380 nan 0.000 0.486 84 H N 2.055 121.065 119.070 -0.101 0.000 2.990 84 H HA 0.234 4.792 4.556 0.004 0.000 0.343 84 H C -0.036 175.269 175.328 -0.038 0.000 1.270 84 H CA -0.615 55.379 56.048 -0.091 0.000 1.118 84 H CB 1.714 31.407 29.762 -0.116 0.000 1.861 84 H HN 0.261 nan 8.280 nan 0.000 0.544 85 V N 2.049 121.469 119.914 -0.824 0.000 2.427 85 V HA -0.193 3.929 4.120 0.003 0.000 0.248 85 V C 2.201 178.169 176.094 -0.210 0.000 1.051 85 V CA 2.889 64.919 62.300 -0.451 0.000 1.048 85 V CB -0.586 30.975 31.823 -0.437 0.000 0.666 85 V HN 0.922 nan 8.190 nan 0.000 0.456 86 T N -1.866 112.634 114.554 -0.090 0.000 3.160 86 T HA 0.141 4.492 4.350 0.003 0.000 0.257 86 T C 0.519 175.281 174.700 0.103 0.000 1.147 86 T CA 0.199 62.370 62.100 0.118 0.000 1.064 86 T CB -0.526 68.514 68.868 0.286 0.000 0.949 86 T HN 0.345 nan 8.240 nan 0.000 0.526 87 L N 1.435 122.703 121.223 0.075 0.000 2.295 87 L HA 0.417 4.759 4.340 0.003 0.000 0.285 87 L C 1.681 178.561 176.870 0.017 0.000 1.035 87 L CA -0.648 54.223 54.840 0.053 0.000 0.806 87 L CB 1.613 43.706 42.059 0.056 0.000 1.214 87 L HN 0.077 nan 8.230 nan 0.000 0.426 88 S N 2.364 118.075 115.700 0.017 0.000 2.370 88 S HA -0.121 4.351 4.470 0.003 0.000 0.226 88 S C 0.441 175.041 174.600 0.000 0.000 1.033 88 S CA 1.359 59.564 58.200 0.007 0.000 1.011 88 S CB 0.114 63.320 63.200 0.010 0.000 0.852 88 S HN 0.765 nan 8.310 nan 0.000 0.457 89 Q N -0.549 119.252 119.800 0.002 0.000 2.462 89 Q HA 0.608 4.950 4.340 0.003 0.000 0.285 89 Q C -3.221 172.776 176.000 -0.004 0.000 1.035 89 Q CA -2.338 53.462 55.803 -0.004 0.000 0.799 89 Q CB 0.642 29.378 28.738 -0.003 0.000 1.452 89 Q HN -0.069 nan 8.270 nan 0.000 0.404 90 P HA -0.021 nan 4.420 nan 0.000 0.264 90 P C -1.220 176.073 177.300 -0.012 0.000 1.193 90 P CA 0.023 63.111 63.100 -0.019 0.000 0.763 90 P CB 0.452 32.136 31.700 -0.027 0.000 0.810 91 K N 3.393 123.785 120.400 -0.013 0.000 2.183 91 K HA 0.416 4.738 4.320 0.003 0.000 0.274 91 K C -0.845 175.750 176.600 -0.008 0.000 1.009 91 K CA -0.609 55.675 56.287 -0.005 0.000 0.888 91 K CB 0.303 32.804 32.500 0.001 0.000 1.078 91 K HN 0.254 nan 8.250 nan 0.000 0.459 92 I N 4.299 124.871 120.570 0.004 0.000 2.378 92 I HA 0.214 4.386 4.170 0.003 0.000 0.291 92 I C -0.852 175.283 176.117 0.029 0.000 0.992 92 I CA -0.697 60.609 61.300 0.010 0.000 1.154 92 I CB 1.939 39.946 38.000 0.010 0.000 1.315 92 I HN 0.214 nan 8.210 nan 0.000 0.448 93 V N 6.299 126.238 119.914 0.043 0.000 2.378 93 V HA 0.363 4.485 4.120 0.003 0.000 0.288 93 V C 0.208 176.362 176.094 0.100 0.000 1.016 93 V CA -1.095 61.246 62.300 0.069 0.000 0.840 93 V CB 1.340 33.212 31.823 0.081 0.000 0.994 93 V HN 0.587 nan 8.190 nan 0.000 0.431 94 K N 3.457 123.916 120.400 0.099 0.000 2.401 94 K HA 0.087 4.409 4.320 0.003 0.000 0.278 94 K C -0.311 176.410 176.600 0.202 0.000 1.018 94 K CA -0.242 56.125 56.287 0.132 0.000 0.981 94 K CB 0.780 33.330 32.500 0.082 0.000 0.933 94 K HN 0.685 nan 8.250 nan 0.000 0.477 95 W N 3.622 124.970 121.300 0.080 0.000 2.210 95 W HA 0.034 4.696 4.660 0.003 0.000 0.330 95 W C -0.553 176.028 176.519 0.105 0.000 1.334 95 W CA -0.022 57.378 57.345 0.091 0.000 1.227 95 W CB 0.449 29.965 29.460 0.094 0.000 1.178 95 W HN 0.440 nan 8.180 nan 0.000 0.560 96 D N 5.229 125.336 120.400 -0.487 0.000 2.389 96 D HA 0.139 4.781 4.640 0.003 0.000 0.256 96 D C 1.439 177.329 176.300 -0.685 0.000 1.239 96 D CA -0.416 53.241 54.000 -0.572 0.000 0.925 96 D CB 0.866 41.553 40.800 -0.187 0.000 1.145 96 D HN 0.571 nan 8.370 nan 0.000 0.542 97 R N 2.412 122.248 120.500 -1.106 0.000 2.152 97 R HA -0.142 4.199 4.340 0.003 0.000 0.232 97 R C 1.097 177.286 176.300 -0.185 0.000 1.117 97 R CA 0.826 56.655 56.100 -0.451 0.000 0.981 97 R CB -0.165 29.884 30.300 -0.418 0.000 0.870 97 R HN 0.319 nan 8.270 nan 0.000 0.451 98 D N 0.803 121.065 120.400 -0.230 0.000 2.133 98 D HA -0.144 4.498 4.640 0.003 0.000 0.195 98 D C 0.810 177.075 176.300 -0.058 0.000 0.997 98 D CA 0.836 54.766 54.000 -0.116 0.000 0.840 98 D CB 0.041 40.771 40.800 -0.116 0.000 0.947 98 D HN 0.127 nan 8.370 nan 0.000 0.452 99 M N 0.000 119.569 119.600 -0.052 0.000 2.572 99 M HA 0.000 4.482 4.480 0.003 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 99 M CB 0.000 32.611 32.600 0.018 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411